============================================================================= 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 -14.050 0.399 2.456 -99.200 -91.000 TRP 22 1.040 5.558 17.898 -5.027 -99.200 -91.000 TRP6 22 1.020 3.308 17.132 -5.422 -99.200 -91.000 TRP 26 1.040 8.991 3.141 -0.038 -99.200 -91.000 TRP6 26 1.020 9.958 1.635 -1.625 -99.200 -91.000 TYR 28 0.840 0.852 -4.685 -4.143 -99.200 -91.000 HIS 36 0.900 5.165 2.514 -7.572 -99.200 -91.000 PHE 38 1.000 2.609 7.520 -3.022 -99.200 -91.000 TYR 40 0.840 1.044 11.640 1.603 -99.200 -91.000 PHE 50 1.000 1.416 0.617 2.880 -99.200 -91.000 HIS 51 0.900 4.637 4.783 7.762 -99.200 -91.000 HIS 65 0.900 -5.888 -7.850 1.719 -99.200 -91.000 HIS 66 0.900 -10.888 -13.639 3.782 -99.200 -91.000 HIS 67 0.900 -5.758 -14.295 -4.303 -99.200 -91.000 HIS 68 0.900 -13.613 -12.498 -2.704 -99.200 -91.000 HIS 69 0.900 -13.684 -21.284 -3.621 -99.200 -91.000 HIS 70 0.900 -14.774 -20.810 -11.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddjA15 GLU 1 HA -0.09 0.22 0.26 -0.75 4.29 3.93 2ddjA15 GLU 1 HB2 0.05 -0.07 0.07 -0.04 2.09 2.09 2ddjA15 GLU 1 HB3 0.10 -0.06 0.03 -0.04 1.99 2.01 2ddjA15 GLU 1 HG2 0.07 -0.04 0.03 -0.04 2.34 2.37 2ddjA15 GLU 1 HG3 0.18 -0.04 0.02 -0.04 2.34 2.46 2ddjA15 ALA 2 H -0.28 0.57 0.22 -0.55 8.40 8.35 2ddjA15 ALA 2 HA -0.04 0.00 0.52 -0.75 4.34 4.06 2ddjA15 ALA 2 HB3 -0.07 0.02 0.01 -0.04 1.41 1.32 2ddjA15 GLU 3 H -0.07 0.21 0.02 -0.55 8.60 8.21 2ddjA15 GLU 3 HA -0.04 0.08 0.21 -0.75 4.29 3.78 2ddjA15 GLU 3 HB2 0.04 0.00 -0.00 -0.04 2.09 2.09 2ddjA15 GLU 3 HB3 0.09 -0.01 0.07 -0.04 1.99 2.11 2ddjA15 GLU 3 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 2ddjA15 GLU 3 HG3 0.08 0.01 0.02 -0.04 2.34 2.41 2ddjA15 ALA 4 H 0.06 0.28 -0.29 -0.55 8.40 7.90 2ddjA15 ALA 4 HA 0.05 -0.05 0.53 -0.75 4.34 4.11 2ddjA15 ALA 4 HB3 -0.04 0.01 0.11 -0.04 1.41 1.46 2ddjA15 GLU 5 H 0.08 0.48 0.46 -0.55 8.60 9.08 2ddjA15 GLU 5 HA 0.05 0.11 0.63 -0.75 4.29 4.32 2ddjA15 GLU 5 HB2 0.12 -0.03 0.12 -0.04 2.09 2.26 2ddjA15 GLU 5 HB3 0.12 -0.02 0.04 -0.04 1.99 2.08 2ddjA15 GLU 5 HG2 0.26 0.11 -0.06 -0.04 2.34 2.61 2ddjA15 GLU 5 HG3 0.18 -0.04 0.03 -0.04 2.34 2.48 2ddjA15 PHE 6 H 0.17 -0.03 -0.05 -0.55 8.34 7.88 2ddjA15 PHE 6 HA -0.01 0.10 0.50 -0.75 4.62 4.46 2ddjA15 PHE 6 HB2 -0.00 0.01 0.10 -0.04 3.15 3.21 2ddjA15 PHE 6 HB3 -0.02 -0.00 -0.06 -0.04 3.06 2.94 2ddjA15 PHE 6 HD2 -0.00 0.06 -0.03 -0.04 7.28 7.27 2ddjA15 PHE 6 HE2 0.00 0.03 0.03 -0.04 7.38 7.40 2ddjA15 PHE 6 HZ 0.00 0.02 0.03 -0.04 7.32 7.32 2ddjA15 THR 7 H -2.00 0.10 0.05 -0.55 8.28 5.88 2ddjA15 THR 7 HA -0.28 0.11 0.49 -0.75 4.39 3.96 2ddjA15 THR 7 HB -0.62 -0.05 0.16 -0.04 4.32 3.77 2ddjA15 THR 7 HG23 -0.16 0.02 -0.07 -0.04 1.22 0.97 2ddjA15 ASP 8 H -0.13 0.42 0.26 -0.55 8.40 8.40 2ddjA15 ASP 8 HA -0.01 0.01 0.39 -0.75 4.63 4.28 2ddjA15 ASP 8 HB2 -0.31 0.27 0.08 -0.04 2.71 2.72 2ddjA15 ASP 8 HB3 -0.15 0.02 0.13 -0.04 2.70 2.66 2ddjA15 ALA 9 H 0.08 0.18 0.14 -0.55 8.40 8.25 2ddjA15 ALA 9 HA 0.07 0.05 0.36 -0.75 4.34 4.07 2ddjA15 ALA 9 HB3 0.20 0.01 -0.06 -0.04 1.41 1.52 2ddjA15 CYS 10 H 0.11 0.03 -0.23 -0.55 8.50 7.86 2ddjA15 CYS 10 HA 0.20 0.12 0.28 -0.75 4.58 4.42 2ddjA15 CYS 10 HB2 -0.23 0.04 -0.13 -0.04 2.97 2.62 2ddjA15 CYS 10 HB3 0.12 -0.02 0.01 -0.04 2.97 3.04 2ddjA15 VAL 11 H 0.04 0.17 -0.60 -0.55 8.24 7.30 2ddjA15 VAL 11 HA 0.06 0.10 0.70 -0.75 4.13 4.24 2ddjA15 VAL 11 HB -0.04 0.02 0.09 -0.04 2.12 2.14 2ddjA15 VAL 11 HG13 -0.04 -0.01 0.03 -0.04 0.97 0.92 2ddjA15 VAL 11 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.81 2ddjA15 LEU 12 H 0.05 0.34 -0.25 -0.55 8.37 7.97 2ddjA15 LEU 12 HA -0.01 0.08 0.60 -0.75 4.35 4.26 2ddjA15 LEU 12 HB2 -0.02 -0.07 -0.10 -0.04 1.64 1.40 2ddjA15 LEU 12 HB3 0.02 -0.01 0.12 -0.04 1.64 1.73 2ddjA15 LEU 12 HG -0.01 0.30 -0.04 -0.04 1.64 1.84 2ddjA15 LEU 12 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 2ddjA15 LEU 12 HD23 0.01 -0.06 -0.03 -0.04 0.89 0.77 2ddjA15 PRO 13 HA -0.05 0.14 0.54 -0.51 4.44 4.56 2ddjA15 PRO 13 HB2 -0.05 0.08 -0.03 -0.04 2.28 2.24 2ddjA15 PRO 13 HB3 -0.03 0.01 0.11 -0.04 2.02 2.07 2ddjA15 PRO 13 HG2 -0.02 -0.01 -0.00 -0.04 2.03 1.96 2ddjA15 PRO 13 HG3 -0.02 0.03 0.07 -0.04 2.03 2.06 2ddjA15 PRO 13 HD2 -0.02 0.02 0.18 -0.04 3.68 3.82 2ddjA15 PRO 13 HD3 -0.02 0.18 0.23 -0.04 3.65 4.01 2ddjA15 ALA 14 H -0.17 0.09 0.11 -0.55 8.40 7.89 2ddjA15 ALA 14 HA -0.44 0.19 0.53 -0.75 4.34 3.86 2ddjA15 ALA 14 HB3 -1.04 0.01 0.01 -0.04 1.41 0.35 2ddjA15 VAL 15 H -0.10 0.30 0.21 -0.55 8.24 8.10 2ddjA15 VAL 15 HA 0.06 0.09 0.76 -0.75 4.13 4.28 2ddjA15 VAL 15 HB 0.09 -0.11 0.18 -0.04 2.12 2.24 2ddjA15 VAL 15 HG13 0.10 -0.02 0.02 -0.04 0.97 1.02 2ddjA15 VAL 15 HG23 0.01 0.05 -0.01 -0.04 0.95 0.96 2ddjA15 GLN 16 H 0.19 0.15 0.21 -0.55 8.47 8.47 2ddjA15 GLN 16 HA 0.56 0.07 0.63 -0.75 4.36 4.86 2ddjA15 GLN 16 HB2 0.23 0.03 0.11 -0.04 2.15 2.48 2ddjA15 GLN 16 HB3 0.36 0.04 0.10 -0.04 2.02 2.48 2ddjA15 GLN 16 HG2 0.37 0.13 0.04 -0.04 2.40 2.89 2ddjA15 GLN 16 HG3 0.17 -0.02 0.08 -0.04 2.39 2.58 2ddjA15 GLN 16 HE21 -0.05 0.53 0.13 -0.04 6.97 7.55 2ddjA15 GLN 16 HE22 -0.30 -0.10 0.01 -0.04 7.69 7.26 2ddjA15 GLY 17 H 0.19 -0.10 -0.06 -0.55 8.43 7.92 2ddjA15 GLY 17 HA2 0.13 -0.01 0.33 -0.51 4.01 3.95 2ddjA15 GLY 17 HA3 0.14 0.25 0.61 -0.51 4.01 4.50 2ddjA15 PRO 18 HA 0.03 0.12 0.46 -0.51 4.44 4.54 2ddjA15 PRO 18 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 2ddjA15 PRO 18 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 2ddjA15 PRO 18 HG2 -0.01 -0.03 0.08 -0.04 2.03 2.02 2ddjA15 PRO 18 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 2ddjA15 PRO 18 HD2 0.03 0.19 0.15 -0.04 3.68 4.01 2ddjA15 PRO 18 HD3 0.05 0.09 0.13 -0.04 3.65 3.88 2ddjA15 CYS 19 H -0.07 0.05 -0.05 -0.55 8.50 7.89 2ddjA15 CYS 19 HA -0.14 0.07 0.43 -0.75 4.58 4.19 2ddjA15 CYS 19 HB2 -0.21 0.24 0.12 -0.04 2.97 3.08 2ddjA15 CYS 19 HB3 -0.20 -0.09 0.17 -0.04 2.97 2.80 2ddjA15 ARG 20 H -0.33 0.04 0.18 -0.55 8.46 7.81 2ddjA15 ARG 20 HA -1.37 0.24 0.68 -0.75 4.34 3.14 2ddjA15 ARG 20 HB2 -0.31 -0.06 0.10 -0.04 1.90 1.59 2ddjA15 ARG 20 HB3 -0.47 -0.01 0.13 -0.04 1.80 1.41 2ddjA15 ARG 20 HG2 -0.09 -0.05 0.01 -0.04 1.67 1.49 2ddjA15 ARG 20 HG3 -0.07 0.01 0.01 -0.04 1.67 1.57 2ddjA15 ARG 20 HD2 -0.12 -0.02 -0.07 -0.04 3.22 2.97 2ddjA15 ARG 20 HD3 0.00 -0.05 -0.05 -0.04 3.22 3.08 2ddjA15 GLY 21 H -0.53 0.02 -0.11 -0.55 8.43 7.26 2ddjA15 GLY 21 HA2 -0.47 0.09 0.67 -0.51 4.01 3.78 2ddjA15 GLY 21 HA3 -0.31 -0.00 0.26 -0.51 4.01 3.45 2ddjA15 TRP 22 H -0.02 0.20 0.09 -0.55 7.97 7.69 2ddjA15 TRP 22 HA -0.10 0.41 0.95 -0.75 4.62 5.12 2ddjA15 TRP 22 HB2 -0.04 -0.07 0.03 -0.04 3.23 3.10 2ddjA15 TRP 22 HB3 -0.05 -0.02 -0.09 -0.04 3.23 3.03 2ddjA15 TRP 22 HD1 -0.02 -0.08 -0.05 -0.04 7.22 7.02 2ddjA15 TRP 22 HE1 -0.02 -0.07 -0.03 -0.04 10.20 10.04 2ddjA15 TRP 22 HE3 -0.07 0.14 -0.27 -0.04 7.59 7.35 2ddjA15 TRP 22 HZ2 -0.01 -0.08 -0.02 -0.04 7.44 7.29 2ddjA15 TRP 22 HZ3 -0.01 0.02 -0.15 -0.04 7.13 6.96 2ddjA15 TRP 22 HH2 0.00 -0.04 -0.05 -0.04 7.19 7.06 2ddjA15 GLU 23 H 0.17 0.83 0.23 -0.55 8.60 9.29 2ddjA15 GLU 23 HA 0.07 0.12 0.71 -0.75 4.29 4.44 2ddjA15 GLU 23 HB2 0.02 -0.01 -0.19 -0.04 2.09 1.88 2ddjA15 GLU 23 HB3 -0.00 -0.05 -0.13 -0.04 1.99 1.77 2ddjA15 GLU 23 HG2 0.25 -0.05 -0.10 -0.04 2.34 2.40 2ddjA15 GLU 23 HG3 0.20 0.04 -0.34 -0.04 2.34 2.20 2ddjA15 PRO 24 HA -0.15 0.22 0.80 -0.51 4.44 4.80 2ddjA15 PRO 24 HB2 -0.05 0.02 0.02 -0.04 2.28 2.23 2ddjA15 PRO 24 HB3 -0.06 -0.01 0.11 -0.04 2.02 2.02 2ddjA15 PRO 24 HG2 0.05 0.02 0.15 -0.04 2.03 2.21 2ddjA15 PRO 24 HG3 0.02 0.01 0.09 -0.04 2.03 2.12 2ddjA15 PRO 24 HD2 0.05 0.08 0.25 -0.04 3.68 4.02 2ddjA15 PRO 24 HD3 0.03 0.13 0.12 -0.04 3.65 3.90 2ddjA15 ARG 25 H -0.39 0.63 0.44 -0.55 8.46 8.58 2ddjA15 ARG 25 HA 0.05 0.19 0.72 -0.75 4.34 4.54 2ddjA15 ARG 25 HB2 -0.94 -0.01 -0.03 -0.04 1.90 0.88 2ddjA15 ARG 25 HB3 -0.12 -0.02 0.17 -0.04 1.80 1.79 2ddjA15 ARG 25 HG2 -0.02 -0.02 -0.58 -0.04 1.67 1.01 2ddjA15 ARG 25 HG3 -0.45 -0.04 -0.11 -0.04 1.67 1.03 2ddjA15 ARG 25 HD2 -0.15 -0.02 -0.13 -0.04 3.22 2.88 2ddjA15 ARG 25 HD3 0.04 0.12 0.14 -0.04 3.22 3.48 2ddjA15 TRP 26 H 0.36 0.53 0.24 -0.55 7.97 8.55 2ddjA15 TRP 26 HA 0.21 0.26 0.77 -0.75 4.62 5.10 2ddjA15 TRP 26 HB2 0.19 -0.14 -0.22 -0.04 3.23 3.01 2ddjA15 TRP 26 HB3 0.13 0.02 -0.22 -0.04 3.23 3.12 2ddjA15 TRP 26 HD1 0.07 0.11 -0.59 -0.04 7.22 6.77 2ddjA15 TRP 26 HE1 0.06 0.06 -0.16 -0.04 10.20 10.12 2ddjA15 TRP 26 HE3 0.05 0.03 -0.38 -0.04 7.59 7.25 2ddjA15 TRP 26 HZ2 0.05 0.01 -0.04 -0.04 7.44 7.42 2ddjA15 TRP 26 HZ3 0.06 0.24 -0.18 -0.04 7.13 7.21 2ddjA15 TRP 26 HH2 0.05 0.04 -0.01 -0.04 7.19 7.22 2ddjA15 ALA 27 H 0.10 0.72 0.22 -0.55 8.40 8.90 2ddjA15 ALA 27 HA 0.35 0.00 0.42 -0.75 4.34 4.37 2ddjA15 ALA 27 HB3 -0.43 0.08 -0.08 -0.04 1.41 0.94 2ddjA15 TYR 28 H 0.25 0.12 0.02 -0.55 8.29 8.13 2ddjA15 TYR 28 HA -0.01 0.05 0.46 -0.75 4.56 4.30 2ddjA15 TYR 28 HB2 -0.06 0.03 -0.04 -0.04 3.06 2.94 2ddjA15 TYR 28 HB3 0.03 0.04 -0.03 -0.04 2.98 2.97 2ddjA15 TYR 28 HD2 -0.01 0.14 -0.24 -0.04 7.15 7.00 2ddjA15 TYR 28 HE2 0.01 0.06 -0.33 -0.04 6.85 6.55 2ddjA15 SER 29 H -0.75 0.58 0.10 -0.55 8.46 7.85 2ddjA15 SER 29 HA -0.16 0.24 0.70 -0.75 4.49 4.52 2ddjA15 SER 29 HB2 -0.02 0.19 0.18 -0.04 3.95 4.27 2ddjA15 SER 29 HB3 -0.04 -0.14 0.01 -0.04 3.93 3.72 2ddjA15 PRO 30 HA -0.01 0.10 0.48 -0.51 4.44 4.49 2ddjA15 PRO 30 HB2 0.07 0.00 0.02 -0.04 2.28 2.33 2ddjA15 PRO 30 HB3 0.25 0.12 0.10 -0.04 2.02 2.45 2ddjA15 PRO 30 HG2 0.02 -0.06 0.04 -0.04 2.03 2.00 2ddjA15 PRO 30 HG3 0.09 0.18 0.04 -0.04 2.03 2.31 2ddjA15 PRO 30 HD2 -0.03 0.07 0.08 -0.04 3.68 3.76 2ddjA15 PRO 30 HD3 0.13 0.37 -0.13 -0.04 3.65 3.98 2ddjA15 LEU 31 H -0.06 0.19 -0.11 -0.55 8.37 7.85 2ddjA15 LEU 31 HA -0.02 0.10 0.40 -0.75 4.35 4.07 2ddjA15 LEU 31 HB2 -0.04 0.00 -0.01 -0.04 1.64 1.55 2ddjA15 LEU 31 HB3 -0.03 0.03 0.06 -0.04 1.64 1.66 2ddjA15 LEU 31 HG -0.01 0.01 0.01 -0.04 1.64 1.60 2ddjA15 LEU 31 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 2ddjA15 LEU 31 HD23 -0.02 0.00 0.01 -0.04 0.89 0.85 2ddjA15 LEU 32 H -0.12 0.15 -0.69 -0.55 8.37 7.16 2ddjA15 LEU 32 HA -0.04 0.15 0.71 -0.75 4.35 4.41 2ddjA15 LEU 32 HB2 -0.07 0.07 0.05 -0.04 1.64 1.66 2ddjA15 LEU 32 HB3 -0.03 0.00 0.05 -0.04 1.64 1.62 2ddjA15 LEU 32 HG -0.06 -0.06 -0.28 -0.04 1.64 1.20 2ddjA15 LEU 32 HD13 -0.10 -0.00 -0.06 -0.04 0.93 0.73 2ddjA15 LEU 32 HD23 -0.05 0.01 0.02 -0.04 0.89 0.82 2ddjA15 GLN 33 H -0.11 0.10 -0.22 -0.55 8.47 7.68 2ddjA15 GLN 33 HA 0.02 -0.02 0.37 -0.75 4.36 3.98 2ddjA15 GLN 33 HB2 0.03 0.02 -0.05 -0.04 2.15 2.10 2ddjA15 GLN 33 HB3 0.03 0.07 0.06 -0.04 2.02 2.14 2ddjA15 GLN 33 HG2 0.18 -0.02 0.15 -0.04 2.40 2.67 2ddjA15 GLN 33 HG3 0.09 -0.03 0.07 -0.04 2.39 2.48 2ddjA15 GLN 33 HE21 0.09 0.05 0.23 -0.04 6.97 7.30 2ddjA15 GLN 33 HE22 0.05 -0.04 0.08 -0.04 7.69 7.74 2ddjA15 GLN 34 H -0.38 0.40 -0.18 -0.55 8.47 7.76 2ddjA15 GLN 34 HA 0.17 0.13 0.76 -0.75 4.36 4.66 2ddjA15 GLN 34 HB2 0.03 0.13 -0.32 -0.04 2.15 1.95 2ddjA15 GLN 34 HB3 0.03 -0.01 -0.19 -0.04 2.02 1.81 2ddjA15 GLN 34 HG2 0.08 -0.02 0.01 -0.04 2.40 2.43 2ddjA15 GLN 34 HG3 0.11 -0.13 0.15 -0.04 2.39 2.48 2ddjA15 GLN 34 HE21 0.10 -0.06 0.18 -0.04 6.97 7.15 2ddjA15 GLN 34 HE22 0.05 -0.02 0.11 -0.04 7.69 7.79 2ddjA15 CYS 35 H 0.16 0.16 0.16 -0.55 8.50 8.42 2ddjA15 CYS 35 HA 0.05 0.21 0.81 -0.75 4.58 4.89 2ddjA15 CYS 35 HB2 0.19 -0.02 0.01 -0.04 2.97 3.11 2ddjA15 CYS 35 HB3 0.44 -0.04 -0.20 -0.04 2.97 3.13 2ddjA15 HIS 36 H -0.05 0.62 0.31 -0.55 8.41 8.74 2ddjA15 HIS 36 HA 0.11 0.09 0.73 -0.75 4.63 4.80 2ddjA15 HIS 36 HB2 -0.10 0.02 0.11 -0.04 3.26 3.25 2ddjA15 HIS 36 HB3 0.00 0.02 -0.20 -0.04 3.20 2.98 2ddjA15 HIS 36 HD2 -0.08 0.01 -0.07 -0.04 6.97 6.79 2ddjA15 HIS 36 HE1 -0.10 -0.07 -0.05 -0.04 7.75 7.48 2ddjA15 PRO 37 HA -1.04 0.19 0.66 -0.51 4.44 3.74 2ddjA15 PRO 37 HB2 -0.36 -0.00 -0.05 -0.04 2.28 1.83 2ddjA15 PRO 37 HB3 -0.72 0.04 0.09 -0.04 2.02 1.39 2ddjA15 PRO 37 HG2 -0.43 0.02 0.05 -0.04 2.03 1.64 2ddjA15 PRO 37 HG3 -1.67 -0.02 0.03 -0.04 2.03 0.33 2ddjA15 PRO 37 HD2 -0.26 0.12 0.20 -0.04 3.68 3.69 2ddjA15 PRO 37 HD3 -0.78 0.10 0.19 -0.04 3.65 3.12 2ddjA15 PHE 38 H -0.19 0.60 0.39 -0.55 8.34 8.59 2ddjA15 PHE 38 HA -0.09 0.07 0.43 -0.75 4.62 4.28 2ddjA15 PHE 38 HB2 -0.01 -0.02 0.05 -0.04 3.15 3.12 2ddjA15 PHE 38 HB3 -0.04 0.12 -0.29 -0.04 3.06 2.81 2ddjA15 PHE 38 HD2 -0.04 0.05 -0.49 -0.04 7.28 6.76 2ddjA15 PHE 38 HE2 0.04 0.08 -0.44 -0.04 7.38 7.03 2ddjA15 PHE 38 HZ -0.13 0.10 -0.03 -0.04 7.32 7.23 2ddjA15 VAL 39 H 0.05 0.19 0.10 -0.55 8.24 8.02 2ddjA15 VAL 39 HA -0.19 0.13 0.84 -0.75 4.13 4.15 2ddjA15 VAL 39 HB -0.43 -0.00 0.14 -0.04 2.12 1.79 2ddjA15 VAL 39 HG13 -0.50 0.03 -0.11 -0.04 0.97 0.35 2ddjA15 VAL 39 HG23 -0.26 -0.01 -0.06 -0.04 0.95 0.59 2ddjA15 TYR 40 H -0.12 0.67 0.35 -0.55 8.29 8.64 2ddjA15 TYR 40 HA 0.08 0.15 0.82 -0.75 4.56 4.85 2ddjA15 TYR 40 HB2 -0.74 0.02 -0.01 -0.04 3.06 2.28 2ddjA15 TYR 40 HB3 -0.41 0.14 0.09 -0.04 2.98 2.75 2ddjA15 TYR 40 HD2 0.04 0.10 -0.05 -0.04 7.15 7.19 2ddjA15 TYR 40 HE2 0.03 0.05 -0.19 -0.04 6.85 6.70 2ddjA15 GLY 41 H -0.20 0.64 0.26 -0.55 8.43 8.58 2ddjA15 GLY 41 HA2 -0.02 0.43 0.58 -0.51 4.01 4.49 2ddjA15 GLY 41 HA3 -0.14 0.17 0.30 -0.51 4.01 3.82 2ddjA15 GLY 42 H -2.03 0.14 -0.26 -0.55 8.43 5.74 2ddjA15 GLY 42 HA2 -0.37 0.02 0.24 -0.51 4.01 3.38 2ddjA15 GLY 42 HA3 -0.25 0.03 0.16 -0.51 4.01 3.44 2ddjA15 CYS 43 H -0.28 0.39 -0.52 -0.55 8.50 7.54 2ddjA15 CYS 43 HA -0.02 0.12 0.59 -0.75 4.58 4.51 2ddjA15 CYS 43 HB2 -0.04 -0.07 0.18 -0.04 2.97 3.00 2ddjA15 CYS 43 HB3 -0.09 0.03 0.11 -0.04 2.97 2.98 2ddjA15 GLU 44 H 0.03 0.04 0.11 -0.55 8.60 8.22 2ddjA15 GLU 44 HA 0.09 0.03 0.34 -0.75 4.29 3.99 2ddjA15 GLU 44 HB2 0.05 -0.04 0.07 -0.04 2.09 2.12 2ddjA15 GLU 44 HB3 0.06 0.04 0.00 -0.04 1.99 2.05 2ddjA15 GLU 44 HG2 0.03 0.02 0.05 -0.04 2.34 2.39 2ddjA15 GLU 44 HG3 0.03 0.03 0.10 -0.04 2.34 2.47 2ddjA15 GLY 45 H 0.11 0.30 0.22 -0.55 8.43 8.51 2ddjA15 GLY 45 HA2 0.14 -0.01 0.45 -0.51 4.01 4.08 2ddjA15 GLY 45 HA3 0.22 0.17 0.25 -0.51 4.01 4.14 2ddjA15 ASN 46 H 0.06 0.12 0.10 -0.55 8.53 8.26 2ddjA15 ASN 46 HA 0.03 0.17 0.63 -0.75 4.76 4.84 2ddjA15 ASN 46 HB2 0.01 0.04 0.03 -0.04 2.88 2.93 2ddjA15 ASN 46 HB3 0.03 -0.09 0.16 -0.04 2.79 2.85 2ddjA15 ASN 46 HD21 0.03 0.03 0.00 -0.04 7.03 7.05 2ddjA15 ASN 46 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 2ddjA15 GLY 47 H 0.01 0.14 0.14 -0.55 8.43 8.17 2ddjA15 GLY 47 HA2 -0.11 0.13 0.25 -0.51 4.01 3.77 2ddjA15 GLY 47 HA3 -0.01 0.00 0.34 -0.51 4.01 3.83 2ddjA15 ASN 48 H -0.03 0.06 -0.46 -0.55 8.53 7.55 2ddjA15 ASN 48 HA 0.11 0.07 0.82 -0.75 4.76 5.01 2ddjA15 ASN 48 HB2 0.07 0.04 0.16 -0.04 2.88 3.11 2ddjA15 ASN 48 HB3 -0.02 0.07 0.13 -0.04 2.79 2.92 2ddjA15 ASN 48 HD21 0.03 0.63 0.03 -0.04 7.03 7.68 2ddjA15 ASN 48 HD22 0.08 0.25 0.12 -0.04 7.74 8.15 2ddjA15 ASN 49 H -0.73 0.51 -0.25 -0.55 8.53 7.52 2ddjA15 ASN 49 HA 0.04 0.14 0.60 -0.75 4.76 4.79 2ddjA15 ASN 49 HB2 -0.21 0.09 -0.23 -0.04 2.88 2.50 2ddjA15 ASN 49 HB3 -0.36 -0.02 0.01 -0.04 2.79 2.37 2ddjA15 ASN 49 HD21 -0.76 0.07 -0.04 -0.04 7.03 6.27 2ddjA15 ASN 49 HD22 -2.64 -0.07 -0.07 -0.04 7.74 4.92 2ddjA15 PHE 50 H 0.15 0.71 0.30 -0.55 8.34 8.95 2ddjA15 PHE 50 HA -0.28 0.18 0.87 -0.75 4.62 4.63 2ddjA15 PHE 50 HB2 0.20 0.06 -0.08 -0.04 3.15 3.28 2ddjA15 PHE 50 HB3 0.04 -0.19 -0.00 -0.04 3.06 2.87 2ddjA15 PHE 50 HD2 0.06 -0.04 -0.21 -0.04 7.28 7.06 2ddjA15 PHE 50 HE2 0.04 -0.03 -0.00 -0.04 7.38 7.34 2ddjA15 PHE 50 HZ 0.02 -0.04 0.04 -0.04 7.32 7.30 2ddjA15 HIS 51 H 0.09 0.09 0.18 -0.55 8.41 8.22 2ddjA15 HIS 51 HA 0.15 0.22 0.50 -0.75 4.63 4.74 2ddjA15 HIS 51 HB2 0.07 -0.08 0.02 -0.04 3.26 3.23 2ddjA15 HIS 51 HB3 0.07 0.05 0.11 -0.04 3.20 3.39 2ddjA15 HIS 51 HD2 0.12 -0.08 0.08 -0.04 6.97 7.05 2ddjA15 HIS 51 HE1 -0.00 0.03 -0.03 -0.04 7.75 7.71 2ddjA15 SER 52 H 0.12 0.09 -0.03 -0.55 8.46 8.09 2ddjA15 SER 52 HA -0.37 0.25 0.59 -0.75 4.49 4.21 2ddjA15 SER 52 HB2 -0.24 -0.15 0.04 -0.04 3.95 3.57 2ddjA15 SER 52 HB3 -0.04 0.26 -0.16 -0.04 3.93 3.94 2ddjA15 ARG 53 H -1.05 0.21 0.09 -0.55 8.46 7.15 2ddjA15 ARG 53 HA -1.34 0.15 0.43 -0.75 4.34 2.83 2ddjA15 ARG 53 HB2 -1.71 0.08 0.07 -0.04 1.90 0.30 2ddjA15 ARG 53 HB3 -0.61 -0.05 0.12 -0.04 1.80 1.21 2ddjA15 ARG 53 HG2 -0.27 0.04 -0.02 -0.04 1.67 1.39 2ddjA15 ARG 53 HG3 -0.30 -0.00 -0.19 -0.04 1.67 1.13 2ddjA15 ARG 53 HD2 -0.22 -0.08 -0.00 -0.04 3.22 2.87 2ddjA15 ARG 53 HD3 -0.03 0.07 -0.04 -0.04 3.22 3.18 2ddjA15 GLU 54 H -0.36 0.07 -0.09 -0.55 8.60 7.67 2ddjA15 GLU 54 HA -0.16 0.15 0.29 -0.75 4.29 3.82 2ddjA15 GLU 54 HB2 -0.13 0.10 0.08 -0.04 2.09 2.10 2ddjA15 GLU 54 HB3 -0.15 -0.08 0.09 -0.04 1.99 1.81 2ddjA15 GLU 54 HG2 -0.07 0.05 -0.20 -0.04 2.34 2.09 2ddjA15 GLU 54 HG3 -0.06 0.08 -0.02 -0.04 2.34 2.29 2ddjA15 SER 55 H -0.07 0.09 -0.12 -0.55 8.46 7.81 2ddjA15 SER 55 HA -0.02 0.11 0.18 -0.75 4.49 4.01 2ddjA15 SER 55 HB2 0.34 0.11 0.05 -0.04 3.95 4.41 2ddjA15 SER 55 HB3 0.15 0.05 0.07 -0.04 3.93 4.16 2ddjA15 CYS 56 H -0.19 0.24 -0.53 -0.55 8.50 7.47 2ddjA15 CYS 56 HA -1.68 0.04 0.49 -0.75 4.58 2.68 2ddjA15 CYS 56 HB2 0.06 0.05 -0.00 -0.04 2.97 3.04 2ddjA15 CYS 56 HB3 -0.10 0.16 0.03 -0.04 2.97 3.01 2ddjA15 GLU 57 H -0.22 0.55 -0.06 -0.55 8.60 8.32 2ddjA15 GLU 57 HA -0.09 0.32 0.22 -0.75 4.29 3.98 2ddjA15 GLU 57 HB2 -0.13 -0.00 0.04 -0.04 2.09 1.95 2ddjA15 GLU 57 HB3 -0.08 -0.01 -0.09 -0.04 1.99 1.77 2ddjA15 GLU 57 HG2 -0.07 -0.04 0.03 -0.04 2.34 2.21 2ddjA15 GLU 57 HG3 -0.12 -0.11 -0.07 -0.04 2.34 1.99 2ddjA15 ASP 58 H -0.18 0.44 -0.27 -0.55 8.40 7.84 2ddjA15 ASP 58 HA -0.12 0.00 0.34 -0.75 4.63 4.11 2ddjA15 ASP 58 HB2 -0.08 -0.06 -0.01 -0.04 2.71 2.52 2ddjA15 ASP 58 HB3 -0.10 0.09 0.08 -0.04 2.70 2.74 2ddjA15 ALA 59 H -0.37 0.36 -0.26 -0.55 8.40 7.58 2ddjA15 ALA 59 HA -0.12 -0.02 0.47 -0.75 4.34 3.92 2ddjA15 ALA 59 HB3 -0.34 -0.01 0.10 -0.04 1.41 1.12 2ddjA15 CYS 60 H -0.34 0.60 -0.12 -0.55 8.50 8.09 2ddjA15 CYS 60 HA -0.31 -0.25 0.27 -0.75 4.58 3.53 2ddjA15 CYS 60 HB2 -1.46 -0.08 -0.14 -0.04 2.97 1.24 2ddjA15 CYS 60 HB3 -1.05 0.02 -0.15 -0.04 2.97 1.76 2ddjA15 PRO 61 HA -0.21 0.00 0.31 -0.51 4.44 4.03 2ddjA15 PRO 61 HB2 0.01 0.00 0.12 -0.04 2.28 2.37 2ddjA15 PRO 61 HB3 0.12 0.05 0.06 -0.04 2.02 2.20 2ddjA15 PRO 61 HG2 0.03 -0.04 0.22 -0.04 2.03 2.20 2ddjA15 PRO 61 HG3 0.14 0.22 0.24 -0.04 2.03 2.58 2ddjA15 PRO 61 HD2 0.02 -0.00 0.15 -0.04 3.68 3.80 2ddjA15 PRO 61 HD3 0.24 0.03 0.55 -0.04 3.65 4.42 2ddjA15 VAL 62 H -0.19 0.15 0.02 -0.55 8.24 7.67 2ddjA15 VAL 62 HA -0.09 0.09 0.62 -0.75 4.13 4.00 2ddjA15 VAL 62 HB -0.15 0.28 0.00 -0.04 2.12 2.21 2ddjA15 VAL 62 HG13 -0.09 0.01 0.11 -0.04 0.97 0.95 2ddjA15 VAL 62 HG23 -0.09 -0.03 -0.27 -0.04 0.95 0.52 2ddjA15 VAL 63 H -0.10 0.09 0.10 -0.55 8.24 7.77 2ddjA15 VAL 63 HA -0.09 -0.05 0.40 -0.75 4.13 3.64 2ddjA15 VAL 63 HB -0.10 0.08 0.00 -0.04 2.12 2.06 2ddjA15 VAL 63 HG13 -0.06 0.04 0.02 -0.04 0.97 0.94 2ddjA15 VAL 63 HG23 -0.06 -0.02 0.09 -0.04 0.95 0.91 2ddjA15 ASP 64 H -0.09 0.02 0.16 -0.55 8.40 7.94 2ddjA15 ASP 64 HA -0.13 0.06 0.30 -0.75 4.63 4.10 2ddjA15 ASP 64 HB2 -0.12 0.04 0.09 -0.04 2.71 2.69 2ddjA15 ASP 64 HB3 -0.05 0.05 0.02 -0.04 2.70 2.68 2ddjA15 HIS 65 H -0.01 0.06 0.10 -0.55 8.41 8.02 2ddjA15 HIS 65 HA -0.15 0.13 0.61 -0.75 4.63 4.46 2ddjA15 HIS 65 HB2 -0.05 -0.15 0.15 -0.04 3.26 3.18 2ddjA15 HIS 65 HB3 -0.09 0.11 -0.01 -0.04 3.20 3.18 2ddjA15 HIS 65 HD2 -0.05 -0.04 0.04 -0.04 6.97 6.87 2ddjA15 HIS 65 HE1 -0.02 -0.10 0.08 -0.04 7.75 7.66 2ddjA15 HIS 66 H 0.14 0.10 -0.15 -0.55 8.41 7.96 2ddjA15 HIS 66 HA 0.09 0.11 0.27 -0.75 4.63 4.35 2ddjA15 HIS 66 HB2 0.07 -0.01 -0.05 -0.04 3.26 3.23 2ddjA15 HIS 66 HB3 0.14 -0.01 -0.02 -0.04 3.20 3.27 2ddjA15 HIS 66 HD2 0.11 -0.00 -0.14 -0.04 6.97 6.90 2ddjA15 HIS 66 HE1 0.06 -0.01 -0.01 -0.04 7.75 7.74 2ddjA15 HIS 67 H 0.25 0.16 -0.04 -0.55 8.41 8.23 2ddjA15 HIS 67 HA -0.10 0.08 0.57 -0.75 4.63 4.43 2ddjA15 HIS 67 HB2 0.04 -0.01 0.12 -0.04 3.26 3.37 2ddjA15 HIS 67 HB3 0.04 0.04 -0.06 -0.04 3.20 3.18 2ddjA15 HIS 67 HD2 0.03 0.00 -0.03 -0.04 6.97 6.93 2ddjA15 HIS 67 HE1 -0.00 0.03 -0.01 -0.04 7.75 7.73 2ddjA15 HIS 68 H -0.40 0.27 0.23 -0.55 8.41 7.96 2ddjA15 HIS 68 HA -0.04 -0.01 0.46 -0.75 4.63 4.28 2ddjA15 HIS 68 HB2 -0.04 -0.03 0.18 -0.04 3.26 3.33 2ddjA15 HIS 68 HB3 -0.08 0.04 0.09 -0.04 3.20 3.20 2ddjA15 HIS 68 HD2 0.00 -0.06 -0.06 -0.04 6.97 6.80 2ddjA15 HIS 68 HE1 0.00 0.01 0.06 -0.04 7.75 7.78 2ddjA15 HIS 69 H 0.02 0.11 0.25 -0.55 8.41 8.24 2ddjA15 HIS 69 HA 0.12 0.07 0.41 -0.75 4.63 4.47 2ddjA15 HIS 69 HB2 0.08 -0.08 0.08 -0.04 3.26 3.30 2ddjA15 HIS 69 HB3 0.09 0.09 0.12 -0.04 3.20 3.46 2ddjA15 HIS 69 HD2 0.06 0.05 0.06 -0.04 6.97 7.09 2ddjA15 HIS 69 HE1 0.04 0.02 -0.05 -0.04 7.75 7.72 2ddjA15 HIS 70 H 0.30 0.11 0.05 -0.55 8.41 8.32 2ddjA15 HIS 70 HA 0.06 0.17 0.37 -0.75 4.63 4.47 2ddjA15 HIS 70 HB2 0.07 0.03 0.08 -0.04 3.26 3.40 2ddjA15 HIS 70 HB3 0.08 -0.01 0.08 -0.04 3.20 3.31 2ddjA15 HIS 70 HD2 0.03 0.00 0.02 -0.04 6.97 6.98 2ddjA15 HIS 70 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73