============================================================================= 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 -14.973 -0.607 -0.182 -99.200 -91.000 TRP 22 1.040 5.952 18.056 -5.312 -99.200 -91.000 TRP6 22 1.020 3.591 17.646 -5.536 -99.200 -91.000 TRP 26 1.040 8.827 3.325 -0.027 -99.200 -91.000 TRP6 26 1.020 9.837 1.928 -1.688 -99.200 -91.000 TYR 28 0.840 0.669 -4.691 -4.098 -99.200 -91.000 HIS 36 0.900 4.862 2.665 -7.405 -99.200 -91.000 PHE 38 1.000 2.517 7.468 -3.011 -99.200 -91.000 TYR 40 0.840 1.103 11.690 1.648 -99.200 -91.000 PHE 50 1.000 1.280 0.319 2.681 -99.200 -91.000 HIS 51 0.900 3.546 5.217 6.769 -99.200 -91.000 HIS 65 0.900 2.095 -10.227 8.191 -99.200 -91.000 HIS 66 0.900 -7.498 -9.252 6.966 -99.200 -91.000 HIS 67 0.900 -2.967 -11.868 13.780 -99.200 -91.000 HIS 68 0.900 -12.568 -8.667 11.483 -99.200 -91.000 HIS 69 0.900 -11.090 -4.899 10.841 -99.200 -91.000 HIS 70 0.900 -15.598 -3.792 18.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddjA13 GLU 1 HA -0.13 -0.25 0.22 -0.75 4.29 3.38 2ddjA13 GLU 1 HB2 -0.02 0.04 0.01 -0.04 2.09 2.09 2ddjA13 GLU 1 HB3 0.03 -0.01 0.05 -0.04 1.99 2.02 2ddjA13 GLU 1 HG2 -0.04 0.03 0.00 -0.04 2.34 2.29 2ddjA13 GLU 1 HG3 0.00 0.03 -0.00 -0.04 2.34 2.33 2ddjA13 ALA 2 H -0.08 0.03 0.06 -0.55 8.40 7.86 2ddjA13 ALA 2 HA 0.02 0.03 0.64 -0.75 4.34 4.28 2ddjA13 ALA 2 HB3 -0.00 0.05 0.13 -0.04 1.41 1.54 2ddjA13 GLU 3 H -0.13 0.13 0.02 -0.55 8.60 8.07 2ddjA13 GLU 3 HA -1.09 0.02 0.48 -0.75 4.29 2.94 2ddjA13 GLU 3 HB2 -0.13 0.03 0.05 -0.04 2.09 2.00 2ddjA13 GLU 3 HB3 -0.07 0.01 -0.00 -0.04 1.99 1.89 2ddjA13 GLU 3 HG2 -0.25 -0.07 0.03 -0.04 2.34 2.00 2ddjA13 GLU 3 HG3 -0.08 0.11 0.00 -0.04 2.34 2.33 2ddjA13 ALA 4 H 0.03 -0.01 -0.49 -0.55 8.40 7.39 2ddjA13 ALA 4 HA 0.07 0.04 0.42 -0.75 4.34 4.12 2ddjA13 ALA 4 HB3 0.08 -0.04 -0.04 -0.04 1.41 1.38 2ddjA13 GLU 5 H 0.22 0.03 0.19 -0.55 8.60 8.49 2ddjA13 GLU 5 HA 0.19 0.22 0.83 -0.75 4.29 4.77 2ddjA13 GLU 5 HB2 0.25 -0.05 0.08 -0.04 2.09 2.32 2ddjA13 GLU 5 HB3 0.17 0.00 0.04 -0.04 1.99 2.17 2ddjA13 GLU 5 HG2 0.22 -0.02 0.02 -0.04 2.34 2.52 2ddjA13 GLU 5 HG3 0.22 0.06 0.04 -0.04 2.34 2.62 2ddjA13 PHE 6 H 0.25 -0.12 0.03 -0.55 8.34 7.94 2ddjA13 PHE 6 HA 0.05 0.20 0.66 -0.75 4.62 4.77 2ddjA13 PHE 6 HB2 0.04 0.03 0.08 -0.04 3.15 3.25 2ddjA13 PHE 6 HB3 0.03 -0.00 0.01 -0.04 3.06 3.07 2ddjA13 PHE 6 HD2 0.02 0.07 0.03 -0.04 7.28 7.36 2ddjA13 PHE 6 HE2 0.02 0.03 0.03 -0.04 7.38 7.42 2ddjA13 PHE 6 HZ 0.02 0.03 0.03 -0.04 7.32 7.35 2ddjA13 THR 7 H -2.05 0.13 0.05 -0.55 8.28 5.85 2ddjA13 THR 7 HA -0.29 0.07 0.41 -0.75 4.39 3.83 2ddjA13 THR 7 HB -0.53 -0.04 0.14 -0.04 4.32 3.85 2ddjA13 THR 7 HG23 -0.17 0.03 -0.12 -0.04 1.22 0.93 2ddjA13 ASP 8 H -0.05 0.29 0.26 -0.55 8.40 8.35 2ddjA13 ASP 8 HA 0.04 0.03 0.44 -0.75 4.63 4.38 2ddjA13 ASP 8 HB2 0.06 0.26 0.09 -0.04 2.71 3.08 2ddjA13 ASP 8 HB3 0.03 -0.01 0.08 -0.04 2.70 2.75 2ddjA13 ALA 9 H 0.06 0.16 0.14 -0.55 8.40 8.21 2ddjA13 ALA 9 HA 0.05 0.04 0.38 -0.75 4.34 4.05 2ddjA13 ALA 9 HB3 0.14 0.03 -0.06 -0.04 1.41 1.48 2ddjA13 CYS 10 H 0.07 -0.04 -0.35 -0.55 8.50 7.64 2ddjA13 CYS 10 HA 0.21 0.10 0.20 -0.75 4.58 4.33 2ddjA13 CYS 10 HB2 -0.09 0.06 -0.06 -0.04 2.97 2.84 2ddjA13 CYS 10 HB3 0.00 -0.06 -0.02 -0.04 2.97 2.85 2ddjA13 VAL 11 H 0.04 0.24 -0.53 -0.55 8.24 7.44 2ddjA13 VAL 11 HA 0.05 0.11 0.65 -0.75 4.13 4.18 2ddjA13 VAL 11 HB -0.06 -0.01 -0.00 -0.04 2.12 2.00 2ddjA13 VAL 11 HG13 -0.04 -0.01 0.05 -0.04 0.97 0.93 2ddjA13 VAL 11 HG23 -0.00 -0.02 -0.06 -0.04 0.95 0.83 2ddjA13 LEU 12 H 0.05 0.37 -0.31 -0.55 8.37 7.93 2ddjA13 LEU 12 HA -0.01 0.11 0.69 -0.75 4.35 4.39 2ddjA13 LEU 12 HB2 -0.01 -0.04 -0.11 -0.04 1.64 1.44 2ddjA13 LEU 12 HB3 0.02 -0.04 0.04 -0.04 1.64 1.62 2ddjA13 LEU 12 HG -0.00 0.33 -0.09 -0.04 1.64 1.83 2ddjA13 LEU 12 HD13 0.03 -0.03 -0.00 -0.04 0.93 0.89 2ddjA13 LEU 12 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 2ddjA13 PRO 13 HA -0.06 0.15 0.51 -0.51 4.44 4.52 2ddjA13 PRO 13 HB2 -0.05 0.08 -0.03 -0.04 2.28 2.24 2ddjA13 PRO 13 HB3 -0.04 0.02 0.10 -0.04 2.02 2.06 2ddjA13 PRO 13 HG2 -0.01 -0.01 -0.02 -0.04 2.03 1.95 2ddjA13 PRO 13 HG3 -0.01 0.03 0.06 -0.04 2.03 2.06 2ddjA13 PRO 13 HD2 -0.01 0.02 0.18 -0.04 3.68 3.83 2ddjA13 PRO 13 HD3 -0.01 0.19 0.22 -0.04 3.65 4.01 2ddjA13 ALA 14 H -0.17 0.09 0.13 -0.55 8.40 7.91 2ddjA13 ALA 14 HA -0.39 0.24 0.51 -0.75 4.34 3.95 2ddjA13 ALA 14 HB3 -1.04 0.01 0.03 -0.04 1.41 0.37 2ddjA13 VAL 15 H -0.04 0.30 0.22 -0.55 8.24 8.16 2ddjA13 VAL 15 HA 0.09 0.09 0.84 -0.75 4.13 4.40 2ddjA13 VAL 15 HB 0.12 -0.08 0.21 -0.04 2.12 2.33 2ddjA13 VAL 15 HG13 0.12 0.01 0.01 -0.04 0.97 1.06 2ddjA13 VAL 15 HG23 0.03 0.05 0.01 -0.04 0.95 1.00 2ddjA13 GLN 16 H 0.21 0.13 0.19 -0.55 8.47 8.46 2ddjA13 GLN 16 HA 0.58 0.10 0.72 -0.75 4.36 5.01 2ddjA13 GLN 16 HB2 0.22 0.02 0.10 -0.04 2.15 2.44 2ddjA13 GLN 16 HB3 0.29 0.05 0.11 -0.04 2.02 2.42 2ddjA13 GLN 16 HG2 0.50 0.01 -0.09 -0.04 2.40 2.78 2ddjA13 GLN 16 HG3 0.18 -0.02 0.06 -0.04 2.39 2.57 2ddjA13 GLN 16 HE21 0.07 0.02 -0.01 -0.04 6.97 7.01 2ddjA13 GLN 16 HE22 -0.10 -0.08 0.00 -0.04 7.69 7.48 2ddjA13 GLY 17 H 0.19 -0.10 0.01 -0.55 8.43 7.99 2ddjA13 GLY 17 HA2 0.12 0.07 0.31 -0.51 4.01 4.00 2ddjA13 GLY 17 HA3 0.08 0.12 0.50 -0.51 4.01 4.20 2ddjA13 PRO 18 HA 0.06 0.13 0.39 -0.51 4.44 4.51 2ddjA13 PRO 18 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 2ddjA13 PRO 18 HB3 0.03 0.01 0.08 -0.04 2.02 2.09 2ddjA13 PRO 18 HG2 -0.01 0.01 0.00 -0.04 2.03 1.99 2ddjA13 PRO 18 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 2ddjA13 PRO 18 HD2 0.02 0.08 0.15 -0.04 3.68 3.90 2ddjA13 PRO 18 HD3 0.05 0.11 0.13 -0.04 3.65 3.90 2ddjA13 CYS 19 H -0.05 0.02 -0.38 -0.55 8.50 7.54 2ddjA13 CYS 19 HA -0.14 0.06 0.40 -0.75 4.58 4.14 2ddjA13 CYS 19 HB2 -0.24 0.08 0.16 -0.04 2.97 2.93 2ddjA13 CYS 19 HB3 -0.30 -0.21 0.28 -0.04 2.97 2.71 2ddjA13 ARG 20 H -0.41 0.04 0.20 -0.55 8.46 7.74 2ddjA13 ARG 20 HA -1.26 0.21 0.54 -0.75 4.34 3.08 2ddjA13 ARG 20 HB2 -0.25 -0.05 0.04 -0.04 1.90 1.59 2ddjA13 ARG 20 HB3 -0.29 -0.02 0.15 -0.04 1.80 1.60 2ddjA13 ARG 20 HG2 0.05 -0.05 0.04 -0.04 1.67 1.66 2ddjA13 ARG 20 HG3 0.02 0.23 0.06 -0.04 1.67 1.95 2ddjA13 ARG 20 HD2 -0.05 -0.06 -0.03 -0.04 3.22 3.03 2ddjA13 ARG 20 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 2ddjA13 GLY 21 H -0.76 0.07 0.17 -0.55 8.43 7.37 2ddjA13 GLY 21 HA2 -0.67 0.14 0.77 -0.51 4.01 3.75 2ddjA13 GLY 21 HA3 -0.42 0.02 0.29 -0.51 4.01 3.39 2ddjA13 TRP 22 H -0.17 0.16 0.05 -0.55 7.97 7.47 2ddjA13 TRP 22 HA -0.08 0.40 0.91 -0.75 4.62 5.09 2ddjA13 TRP 22 HB2 -0.04 -0.04 0.10 -0.04 3.23 3.21 2ddjA13 TRP 22 HB3 -0.04 -0.00 -0.04 -0.04 3.23 3.10 2ddjA13 TRP 22 HD1 -0.02 -0.05 -0.03 -0.04 7.22 7.08 2ddjA13 TRP 22 HE1 -0.02 -0.03 -0.03 -0.04 10.20 10.08 2ddjA13 TRP 22 HE3 -0.06 0.16 -0.26 -0.04 7.59 7.39 2ddjA13 TRP 22 HZ2 -0.01 -0.04 -0.01 -0.04 7.44 7.33 2ddjA13 TRP 22 HZ3 -0.02 0.04 -0.28 -0.04 7.13 6.82 2ddjA13 TRP 22 HH2 -0.01 0.08 -0.04 -0.04 7.19 7.18 2ddjA13 GLU 23 H 0.12 0.83 0.22 -0.55 8.60 9.22 2ddjA13 GLU 23 HA 0.06 0.13 0.68 -0.75 4.29 4.40 2ddjA13 GLU 23 HB2 -0.02 -0.02 -0.17 -0.04 2.09 1.84 2ddjA13 GLU 23 HB3 -0.03 -0.09 -0.20 -0.04 1.99 1.62 2ddjA13 GLU 23 HG2 0.20 -0.07 -0.10 -0.04 2.34 2.32 2ddjA13 GLU 23 HG3 0.25 0.07 -0.29 -0.04 2.34 2.33 2ddjA13 PRO 24 HA -0.13 0.21 0.67 -0.51 4.44 4.68 2ddjA13 PRO 24 HB2 -0.05 0.01 0.01 -0.04 2.28 2.22 2ddjA13 PRO 24 HB3 -0.04 -0.00 0.09 -0.04 2.02 2.02 2ddjA13 PRO 24 HG2 0.05 0.01 0.15 -0.04 2.03 2.20 2ddjA13 PRO 24 HG3 0.03 0.01 0.09 -0.04 2.03 2.13 2ddjA13 PRO 24 HD2 0.05 0.06 0.26 -0.04 3.68 4.01 2ddjA13 PRO 24 HD3 0.05 0.20 0.14 -0.04 3.65 4.00 2ddjA13 ARG 25 H -0.42 0.57 0.40 -0.55 8.46 8.46 2ddjA13 ARG 25 HA 0.03 0.17 0.69 -0.75 4.34 4.48 2ddjA13 ARG 25 HB2 -0.91 -0.01 -0.02 -0.04 1.90 0.91 2ddjA13 ARG 25 HB3 -0.13 -0.00 0.17 -0.04 1.80 1.80 2ddjA13 ARG 25 HG2 0.01 -0.00 -0.55 -0.04 1.67 1.09 2ddjA13 ARG 25 HG3 -0.54 -0.05 -0.10 -0.04 1.67 0.94 2ddjA13 ARG 25 HD2 -0.08 0.02 -0.12 -0.04 3.22 3.00 2ddjA13 ARG 25 HD3 0.08 0.09 0.15 -0.04 3.22 3.50 2ddjA13 TRP 26 H 0.29 0.56 0.25 -0.55 7.97 8.53 2ddjA13 TRP 26 HA 0.20 0.26 0.82 -0.75 4.62 5.14 2ddjA13 TRP 26 HB2 0.11 -0.12 -0.22 -0.04 3.23 2.95 2ddjA13 TRP 26 HB3 0.07 0.02 -0.21 -0.04 3.23 3.08 2ddjA13 TRP 26 HD1 0.03 0.10 -0.56 -0.04 7.22 6.75 2ddjA13 TRP 26 HE1 0.04 0.05 -0.16 -0.04 10.20 10.09 2ddjA13 TRP 26 HE3 0.02 0.03 -0.38 -0.04 7.59 7.22 2ddjA13 TRP 26 HZ2 0.04 0.01 -0.04 -0.04 7.44 7.41 2ddjA13 TRP 26 HZ3 0.05 0.23 -0.18 -0.04 7.13 7.19 2ddjA13 TRP 26 HH2 0.04 0.03 -0.01 -0.04 7.19 7.21 2ddjA13 ALA 27 H 0.04 0.73 0.24 -0.55 8.40 8.87 2ddjA13 ALA 27 HA 0.31 0.02 0.52 -0.75 4.34 4.43 2ddjA13 ALA 27 HB3 -0.50 0.07 -0.04 -0.04 1.41 0.90 2ddjA13 TYR 28 H 0.24 0.13 0.05 -0.55 8.29 8.17 2ddjA13 TYR 28 HA -0.05 0.05 0.52 -0.75 4.56 4.33 2ddjA13 TYR 28 HB2 -0.13 0.06 -0.02 -0.04 3.06 2.93 2ddjA13 TYR 28 HB3 0.01 0.03 0.01 -0.04 2.98 2.99 2ddjA13 TYR 28 HD2 -0.03 0.08 -0.26 -0.04 7.15 6.90 2ddjA13 TYR 28 HE2 -0.02 0.05 -0.34 -0.04 6.85 6.50 2ddjA13 SER 29 H -0.65 0.58 0.15 -0.55 8.46 7.99 2ddjA13 SER 29 HA -0.29 0.23 0.71 -0.75 4.49 4.39 2ddjA13 SER 29 HB2 -0.01 0.18 0.18 -0.04 3.95 4.26 2ddjA13 SER 29 HB3 -0.07 -0.13 0.01 -0.04 3.93 3.69 2ddjA13 PRO 30 HA -0.20 0.10 0.48 -0.51 4.44 4.31 2ddjA13 PRO 30 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 2ddjA13 PRO 30 HB3 0.17 0.10 0.08 -0.04 2.02 2.34 2ddjA13 PRO 30 HG2 -0.05 -0.06 0.07 -0.04 2.03 1.96 2ddjA13 PRO 30 HG3 0.03 0.19 0.07 -0.04 2.03 2.28 2ddjA13 PRO 30 HD2 -0.16 0.10 0.11 -0.04 3.68 3.69 2ddjA13 PRO 30 HD3 -0.17 0.36 -0.07 -0.04 3.65 3.72 2ddjA13 LEU 31 H -0.12 0.19 -0.11 -0.55 8.37 7.78 2ddjA13 LEU 31 HA -0.04 0.10 0.39 -0.75 4.35 4.04 2ddjA13 LEU 31 HB2 -0.07 -0.01 0.02 -0.04 1.64 1.55 2ddjA13 LEU 31 HB3 -0.05 0.03 0.05 -0.04 1.64 1.63 2ddjA13 LEU 31 HG -0.04 -0.03 0.01 -0.04 1.64 1.54 2ddjA13 LEU 31 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 2ddjA13 LEU 31 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 2ddjA13 LEU 32 H -0.14 0.15 -0.69 -0.55 8.37 7.14 2ddjA13 LEU 32 HA -0.04 0.15 0.70 -0.75 4.35 4.41 2ddjA13 LEU 32 HB2 -0.05 0.07 0.04 -0.04 1.64 1.65 2ddjA13 LEU 32 HB3 -0.01 0.00 0.03 -0.04 1.64 1.62 2ddjA13 LEU 32 HG -0.06 -0.06 -0.28 -0.04 1.64 1.20 2ddjA13 LEU 32 HD13 -0.08 -0.00 -0.06 -0.04 0.93 0.74 2ddjA13 LEU 32 HD23 -0.05 0.01 0.02 -0.04 0.89 0.83 2ddjA13 GLN 33 H -0.10 0.11 -0.22 -0.55 8.47 7.72 2ddjA13 GLN 33 HA 0.05 -0.02 0.40 -0.75 4.36 4.03 2ddjA13 GLN 33 HB2 0.02 0.03 -0.01 -0.04 2.15 2.15 2ddjA13 GLN 33 HB3 0.04 0.05 0.07 -0.04 2.02 2.13 2ddjA13 GLN 33 HG2 0.14 -0.02 0.15 -0.04 2.40 2.64 2ddjA13 GLN 33 HG3 0.07 -0.02 0.09 -0.04 2.39 2.48 2ddjA13 GLN 33 HE21 0.08 0.03 0.26 -0.04 6.97 7.29 2ddjA13 GLN 33 HE22 0.04 -0.04 0.08 -0.04 7.69 7.73 2ddjA13 GLN 34 H -0.18 0.44 -0.11 -0.55 8.47 8.08 2ddjA13 GLN 34 HA 0.22 0.07 0.63 -0.75 4.36 4.53 2ddjA13 GLN 34 HB2 0.07 0.18 -0.39 -0.04 2.15 1.97 2ddjA13 GLN 34 HB3 0.08 -0.02 -0.19 -0.04 2.02 1.85 2ddjA13 GLN 34 HG2 0.13 -0.00 0.13 -0.04 2.40 2.62 2ddjA13 GLN 34 HG3 0.09 -0.00 0.15 -0.04 2.39 2.58 2ddjA13 GLN 34 HE21 0.05 0.12 -0.02 -0.04 6.97 7.07 2ddjA13 GLN 34 HE22 0.05 -0.07 -0.00 -0.04 7.69 7.63 2ddjA13 CYS 35 H 0.17 0.14 0.17 -0.55 8.50 8.44 2ddjA13 CYS 35 HA 0.10 0.20 0.87 -0.75 4.58 5.00 2ddjA13 CYS 35 HB2 0.16 -0.03 0.05 -0.04 2.97 3.10 2ddjA13 CYS 35 HB3 0.39 -0.03 -0.16 -0.04 2.97 3.13 2ddjA13 HIS 36 H -0.08 0.63 0.32 -0.55 8.41 8.73 2ddjA13 HIS 36 HA 0.15 0.12 0.81 -0.75 4.63 4.95 2ddjA13 HIS 36 HB2 -0.08 0.03 0.10 -0.04 3.26 3.28 2ddjA13 HIS 36 HB3 0.02 0.00 -0.19 -0.04 3.20 2.98 2ddjA13 HIS 36 HD2 -0.07 -0.00 -0.07 -0.04 6.97 6.79 2ddjA13 HIS 36 HE1 -0.12 -0.07 -0.07 -0.04 7.75 7.45 2ddjA13 PRO 37 HA -1.24 0.19 0.73 -0.51 4.44 3.61 2ddjA13 PRO 37 HB2 -0.43 0.02 -0.02 -0.04 2.28 1.81 2ddjA13 PRO 37 HB3 -1.09 0.01 0.09 -0.04 2.02 0.99 2ddjA13 PRO 37 HG2 -0.32 0.03 0.05 -0.04 2.03 1.75 2ddjA13 PRO 37 HG3 -0.91 -0.01 0.06 -0.04 2.03 1.12 2ddjA13 PRO 37 HD2 -0.20 0.11 0.21 -0.04 3.68 3.76 2ddjA13 PRO 37 HD3 -0.50 0.11 0.21 -0.04 3.65 3.43 2ddjA13 PHE 38 H -0.25 0.60 0.36 -0.55 8.34 8.50 2ddjA13 PHE 38 HA -0.07 0.07 0.43 -0.75 4.62 4.30 2ddjA13 PHE 38 HB2 0.02 -0.04 0.06 -0.04 3.15 3.15 2ddjA13 PHE 38 HB3 0.01 0.12 -0.32 -0.04 3.06 2.82 2ddjA13 PHE 38 HD2 -0.04 0.03 -0.43 -0.04 7.28 6.79 2ddjA13 PHE 38 HE2 0.04 0.07 -0.45 -0.04 7.38 6.99 2ddjA13 PHE 38 HZ -0.11 0.10 -0.02 -0.04 7.32 7.25 2ddjA13 VAL 39 H 0.12 0.18 0.09 -0.55 8.24 8.09 2ddjA13 VAL 39 HA -0.10 0.09 0.67 -0.75 4.13 4.04 2ddjA13 VAL 39 HB -0.16 -0.02 0.14 -0.04 2.12 2.04 2ddjA13 VAL 39 HG13 -0.35 0.00 -0.13 -0.04 0.97 0.46 2ddjA13 VAL 39 HG23 -0.18 -0.01 -0.07 -0.04 0.95 0.65 2ddjA13 TYR 40 H -0.03 0.51 0.29 -0.55 8.29 8.51 2ddjA13 TYR 40 HA 0.08 0.17 0.87 -0.75 4.56 4.92 2ddjA13 TYR 40 HB2 -0.56 0.04 -0.01 -0.04 3.06 2.49 2ddjA13 TYR 40 HB3 -0.42 0.14 0.08 -0.04 2.98 2.73 2ddjA13 TYR 40 HD2 0.04 0.12 -0.05 -0.04 7.15 7.22 2ddjA13 TYR 40 HE2 0.05 0.07 -0.17 -0.04 6.85 6.76 2ddjA13 GLY 41 H -0.67 0.53 0.25 -0.55 8.43 8.00 2ddjA13 GLY 41 HA2 -0.21 0.31 0.87 -0.51 4.01 4.48 2ddjA13 GLY 41 HA3 -0.23 -0.01 0.32 -0.51 4.01 3.57 2ddjA13 GLY 42 H -2.07 0.18 0.01 -0.55 8.43 6.01 2ddjA13 GLY 42 HA2 -0.12 0.03 0.32 -0.51 4.01 3.73 2ddjA13 GLY 42 HA3 -0.20 0.06 0.34 -0.51 4.01 3.71 2ddjA13 CYS 43 H -0.28 0.20 -0.70 -0.55 8.50 7.17 2ddjA13 CYS 43 HA -0.02 0.11 0.55 -0.75 4.58 4.46 2ddjA13 CYS 43 HB2 -0.03 -0.11 0.18 -0.04 2.97 2.97 2ddjA13 CYS 43 HB3 -0.07 0.03 0.10 -0.04 2.97 2.99 2ddjA13 GLU 44 H 0.03 0.05 0.11 -0.55 8.60 8.24 2ddjA13 GLU 44 HA 0.08 0.04 0.35 -0.75 4.29 4.01 2ddjA13 GLU 44 HB2 0.05 -0.05 0.06 -0.04 2.09 2.12 2ddjA13 GLU 44 HB3 0.06 0.04 -0.01 -0.04 1.99 2.03 2ddjA13 GLU 44 HG2 0.03 0.02 0.04 -0.04 2.34 2.39 2ddjA13 GLU 44 HG3 0.03 0.04 0.09 -0.04 2.34 2.46 2ddjA13 GLY 45 H 0.11 0.30 0.22 -0.55 8.43 8.52 2ddjA13 GLY 45 HA2 0.15 -0.02 0.46 -0.51 4.01 4.10 2ddjA13 GLY 45 HA3 0.19 0.18 0.25 -0.51 4.01 4.12 2ddjA13 ASN 46 H 0.06 0.12 0.10 -0.55 8.53 8.26 2ddjA13 ASN 46 HA 0.02 0.19 0.76 -0.75 4.76 4.98 2ddjA13 ASN 46 HB2 0.02 0.08 0.06 -0.04 2.88 3.00 2ddjA13 ASN 46 HB3 0.03 -0.12 0.18 -0.04 2.79 2.83 2ddjA13 ASN 46 HD21 0.05 0.02 0.01 -0.04 7.03 7.08 2ddjA13 ASN 46 HD22 0.05 0.01 -0.02 -0.04 7.74 7.75 2ddjA13 GLY 47 H -0.00 0.12 0.12 -0.55 8.43 8.13 2ddjA13 GLY 47 HA2 -0.09 0.10 0.25 -0.51 4.01 3.76 2ddjA13 GLY 47 HA3 -0.04 -0.03 0.33 -0.51 4.01 3.77 2ddjA13 ASN 48 H -0.04 0.07 -0.32 -0.55 8.53 7.69 2ddjA13 ASN 48 HA -0.08 0.05 0.64 -0.75 4.76 4.62 2ddjA13 ASN 48 HB2 0.05 0.09 0.15 -0.04 2.88 3.13 2ddjA13 ASN 48 HB3 -0.05 0.09 0.01 -0.04 2.79 2.81 2ddjA13 ASN 48 HD21 0.02 0.70 0.16 -0.04 7.03 7.88 2ddjA13 ASN 48 HD22 0.06 0.22 0.17 -0.04 7.74 8.15 2ddjA13 ASN 49 H -0.58 0.61 0.00 -0.55 8.53 8.02 2ddjA13 ASN 49 HA 0.03 0.13 0.60 -0.75 4.76 4.77 2ddjA13 ASN 49 HB2 -0.15 0.06 -0.11 -0.04 2.88 2.64 2ddjA13 ASN 49 HB3 -0.21 -0.01 0.05 -0.04 2.79 2.57 2ddjA13 ASN 49 HD21 -0.78 0.10 -0.00 -0.04 7.03 6.30 2ddjA13 ASN 49 HD22 -2.27 -0.07 -0.06 -0.04 7.74 5.31 2ddjA13 PHE 50 H 0.10 0.75 0.30 -0.55 8.34 8.94 2ddjA13 PHE 50 HA -0.57 0.17 0.87 -0.75 4.62 4.34 2ddjA13 PHE 50 HB2 0.11 0.05 -0.06 -0.04 3.15 3.21 2ddjA13 PHE 50 HB3 -0.08 -0.17 0.05 -0.04 3.06 2.82 2ddjA13 PHE 50 HD2 -0.01 -0.06 -0.17 -0.04 7.28 6.99 2ddjA13 PHE 50 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 2ddjA13 PHE 50 HZ -0.03 -0.03 0.03 -0.04 7.32 7.25 2ddjA13 HIS 51 H -0.34 0.11 0.20 -0.55 8.41 7.84 2ddjA13 HIS 51 HA 0.14 0.23 0.56 -0.75 4.63 4.81 2ddjA13 HIS 51 HB2 0.07 -0.06 0.10 -0.04 3.26 3.33 2ddjA13 HIS 51 HB3 0.07 0.04 0.13 -0.04 3.20 3.40 2ddjA13 HIS 51 HD2 0.07 -0.04 0.09 -0.04 6.97 7.04 2ddjA13 HIS 51 HE1 -0.12 0.07 -0.16 -0.04 7.75 7.50 2ddjA13 SER 52 H 0.04 0.08 -0.05 -0.55 8.46 7.99 2ddjA13 SER 52 HA -0.31 0.23 0.55 -0.75 4.49 4.22 2ddjA13 SER 52 HB2 -0.23 -0.14 0.07 -0.04 3.95 3.61 2ddjA13 SER 52 HB3 -0.05 0.27 -0.13 -0.04 3.93 3.98 2ddjA13 ARG 53 H -1.00 0.21 0.09 -0.55 8.46 7.21 2ddjA13 ARG 53 HA -1.21 0.14 0.44 -0.75 4.34 2.95 2ddjA13 ARG 53 HB2 -1.93 0.08 0.07 -0.04 1.90 0.07 2ddjA13 ARG 53 HB3 -0.67 -0.05 0.11 -0.04 1.80 1.15 2ddjA13 ARG 53 HG2 -0.35 0.04 -0.03 -0.04 1.67 1.29 2ddjA13 ARG 53 HG3 -0.35 -0.00 -0.21 -0.04 1.67 1.07 2ddjA13 ARG 53 HD2 -0.26 -0.07 -0.01 -0.04 3.22 2.83 2ddjA13 ARG 53 HD3 -0.21 0.06 -0.04 -0.04 3.22 3.00 2ddjA13 GLU 54 H -0.37 0.05 -0.09 -0.55 8.60 7.65 2ddjA13 GLU 54 HA -0.17 0.14 0.31 -0.75 4.29 3.83 2ddjA13 GLU 54 HB2 -0.13 0.09 0.08 -0.04 2.09 2.08 2ddjA13 GLU 54 HB3 -0.16 -0.08 0.08 -0.04 1.99 1.79 2ddjA13 GLU 54 HG2 -0.06 0.08 -0.16 -0.04 2.34 2.16 2ddjA13 GLU 54 HG3 -0.05 0.07 -0.02 -0.04 2.34 2.29 2ddjA13 SER 55 H -0.10 0.06 -0.15 -0.55 8.46 7.72 2ddjA13 SER 55 HA -0.04 0.14 0.14 -0.75 4.49 3.98 2ddjA13 SER 55 HB2 0.29 0.12 0.04 -0.04 3.95 4.36 2ddjA13 SER 55 HB3 0.11 0.05 0.07 -0.04 3.93 4.11 2ddjA13 CYS 56 H -0.25 0.21 -0.47 -0.55 8.50 7.45 2ddjA13 CYS 56 HA -1.97 0.05 0.46 -0.75 4.58 2.37 2ddjA13 CYS 56 HB2 -0.04 0.03 0.02 -0.04 2.97 2.93 2ddjA13 CYS 56 HB3 -0.18 0.14 0.07 -0.04 2.97 2.97 2ddjA13 GLU 57 H -0.27 0.59 -0.04 -0.55 8.60 8.34 2ddjA13 GLU 57 HA -0.17 0.24 0.15 -0.75 4.29 3.75 2ddjA13 GLU 57 HB2 -0.15 0.01 0.03 -0.04 2.09 1.94 2ddjA13 GLU 57 HB3 -0.10 -0.05 -0.05 -0.04 1.99 1.75 2ddjA13 GLU 57 HG2 -0.09 -0.05 0.03 -0.04 2.34 2.19 2ddjA13 GLU 57 HG3 -0.15 -0.06 -0.04 -0.04 2.34 2.05 2ddjA13 ASP 58 H -0.21 0.44 -0.33 -0.55 8.40 7.75 2ddjA13 ASP 58 HA -0.14 -0.02 0.29 -0.75 4.63 4.01 2ddjA13 ASP 58 HB2 -0.07 -0.08 -0.04 -0.04 2.71 2.47 2ddjA13 ASP 58 HB3 -0.12 0.12 -0.00 -0.04 2.70 2.66 2ddjA13 ALA 59 H -0.41 0.30 -0.29 -0.55 8.40 7.45 2ddjA13 ALA 59 HA -0.20 0.07 0.39 -0.75 4.34 3.85 2ddjA13 ALA 59 HB3 -0.29 -0.06 0.14 -0.04 1.41 1.17 2ddjA13 CYS 60 H -0.47 0.68 0.10 -0.55 8.50 8.27 2ddjA13 CYS 60 HA -0.35 0.27 0.33 -0.75 4.58 4.07 2ddjA13 CYS 60 HB2 -1.66 -0.09 -0.15 -0.04 2.97 1.02 2ddjA13 CYS 60 HB3 -1.13 -0.02 -0.08 -0.04 2.97 1.70 2ddjA13 PRO 61 HA -0.25 0.03 0.21 -0.51 4.44 3.92 2ddjA13 PRO 61 HB2 0.05 -0.00 0.12 -0.04 2.28 2.40 2ddjA13 PRO 61 HB3 0.24 0.03 -0.07 -0.04 2.02 2.18 2ddjA13 PRO 61 HG2 0.01 -0.02 -0.02 -0.04 2.03 1.96 2ddjA13 PRO 61 HG3 0.11 0.13 0.19 -0.04 2.03 2.42 2ddjA13 PRO 61 HD2 -0.03 0.02 0.02 -0.04 3.68 3.65 2ddjA13 PRO 61 HD3 0.22 -0.05 0.40 -0.04 3.65 4.18 2ddjA13 VAL 62 H -0.17 0.28 0.01 -0.55 8.24 7.81 2ddjA13 VAL 62 HA -0.04 0.08 0.59 -0.75 4.13 4.00 2ddjA13 VAL 62 HB -0.09 0.24 -0.07 -0.04 2.12 2.16 2ddjA13 VAL 62 HG13 0.00 -0.01 0.04 -0.04 0.97 0.97 2ddjA13 VAL 62 HG23 -0.06 -0.03 -0.12 -0.04 0.95 0.70 2ddjA13 VAL 63 H -0.01 0.05 0.13 -0.55 8.24 7.87 2ddjA13 VAL 63 HA -0.03 0.03 0.56 -0.75 4.13 3.93 2ddjA13 VAL 63 HB 0.06 0.04 0.08 -0.04 2.12 2.26 2ddjA13 VAL 63 HG13 0.02 0.01 0.04 -0.04 0.97 1.00 2ddjA13 VAL 63 HG23 0.01 -0.01 0.08 -0.04 0.95 0.98 2ddjA13 ASP 64 H -0.04 0.01 0.21 -0.55 8.40 8.03 2ddjA13 ASP 64 HA -0.36 0.38 0.38 -0.75 4.63 4.29 2ddjA13 ASP 64 HB2 -0.07 0.25 0.18 -0.04 2.71 3.03 2ddjA13 ASP 64 HB3 0.03 -0.05 0.15 -0.04 2.70 2.78 2ddjA13 HIS 65 H -0.16 0.07 0.14 -0.55 8.41 7.92 2ddjA13 HIS 65 HA -0.03 0.23 0.77 -0.75 4.63 4.85 2ddjA13 HIS 65 HB2 -0.13 -0.06 0.06 -0.04 3.26 3.09 2ddjA13 HIS 65 HB3 -0.23 -0.02 0.13 -0.04 3.20 3.04 2ddjA13 HIS 65 HD2 -0.07 -0.07 -0.03 -0.04 6.97 6.75 2ddjA13 HIS 65 HE1 -0.05 0.11 -0.01 -0.04 7.75 7.76 2ddjA13 HIS 66 H 0.17 0.03 -0.07 -0.55 8.41 8.00 2ddjA13 HIS 66 HA 0.06 -0.11 0.23 -0.75 4.63 4.06 2ddjA13 HIS 66 HB2 0.07 0.03 0.07 -0.04 3.26 3.39 2ddjA13 HIS 66 HB3 0.11 0.02 0.04 -0.04 3.20 3.33 2ddjA13 HIS 66 HD2 0.14 -0.10 -0.01 -0.04 6.97 6.96 2ddjA13 HIS 66 HE1 0.07 0.39 0.04 -0.04 7.75 8.20 2ddjA13 HIS 67 H 0.10 0.05 -0.03 -0.55 8.41 7.97 2ddjA13 HIS 67 HA 0.09 0.12 0.61 -0.75 4.63 4.70 2ddjA13 HIS 67 HB2 0.04 -0.07 0.17 -0.04 3.26 3.36 2ddjA13 HIS 67 HB3 0.04 -0.00 0.12 -0.04 3.20 3.31 2ddjA13 HIS 67 HD2 0.03 -0.06 0.02 -0.04 6.97 6.91 2ddjA13 HIS 67 HE1 0.04 -0.04 -0.02 -0.04 7.75 7.68 2ddjA13 HIS 68 H 0.25 0.17 -0.13 -0.55 8.41 8.15 2ddjA13 HIS 68 HA -0.05 -0.08 0.30 -0.75 4.63 4.04 2ddjA13 HIS 68 HB2 0.05 -0.02 0.10 -0.04 3.26 3.35 2ddjA13 HIS 68 HB3 -0.03 0.01 0.11 -0.04 3.20 3.25 2ddjA13 HIS 68 HD2 0.04 -0.00 0.02 -0.04 6.97 6.98 2ddjA13 HIS 68 HE1 -0.19 -0.04 -0.07 -0.04 7.75 7.40 2ddjA13 HIS 69 H -0.38 -0.01 0.13 -0.55 8.41 7.61 2ddjA13 HIS 69 HA -0.02 0.06 0.40 -0.75 4.63 4.32 2ddjA13 HIS 69 HB2 -0.05 -0.01 0.10 -0.04 3.26 3.26 2ddjA13 HIS 69 HB3 -0.11 -0.02 0.13 -0.04 3.20 3.16 2ddjA13 HIS 69 HD2 -0.04 0.34 -0.17 -0.04 6.97 7.06 2ddjA13 HIS 69 HE1 -0.08 0.24 0.07 -0.04 7.75 7.95 2ddjA13 HIS 70 H 0.23 0.06 0.08 -0.55 8.41 8.22 2ddjA13 HIS 70 HA 0.08 0.17 0.36 -0.75 4.63 4.48 2ddjA13 HIS 70 HB2 0.05 0.02 0.10 -0.04 3.26 3.40 2ddjA13 HIS 70 HB3 0.07 -0.02 0.09 -0.04 3.20 3.30 2ddjA13 HIS 70 HD2 0.03 -0.00 0.03 -0.04 6.97 6.98 2ddjA13 HIS 70 HE1 0.04 -0.00 0.01 -0.04 7.75 7.75