============================================================================= 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 -15.024 -5.352 1.129 -99.200 -91.000 TRP 22 1.040 5.641 18.016 -4.674 -99.200 -91.000 TRP6 22 1.020 3.306 17.452 -4.829 -99.200 -91.000 TRP 26 1.040 8.769 3.614 -0.191 -99.200 -91.000 TRP6 26 1.020 9.643 2.037 -1.755 -99.200 -91.000 TYR 28 0.840 0.798 -4.816 -3.960 -99.200 -91.000 HIS 36 0.900 4.892 2.525 -7.647 -99.200 -91.000 PHE 38 1.000 2.392 7.560 -3.190 -99.200 -91.000 TYR 40 0.840 1.108 11.888 1.661 -99.200 -91.000 PHE 50 1.000 1.609 0.498 2.919 -99.200 -91.000 HIS 51 0.900 5.804 7.971 6.747 -99.200 -91.000 HIS 65 0.900 2.453 -10.045 5.741 -99.200 -91.000 HIS 66 0.900 -6.031 -9.295 6.923 -99.200 -91.000 HIS 67 0.900 0.018 -4.632 8.422 -99.200 -91.000 HIS 68 0.900 -3.672 -8.018 15.254 -99.200 -91.000 HIS 69 0.900 -6.966 -3.256 18.628 -99.200 -91.000 HIS 70 0.900 0.291 -4.988 22.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddjA17 GLU 1 HA 0.05 -0.15 0.20 -0.75 4.29 3.64 2ddjA17 GLU 1 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 2ddjA17 GLU 1 HB3 0.02 0.01 0.07 -0.04 1.99 2.04 2ddjA17 GLU 1 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 2ddjA17 GLU 1 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 2ddjA17 ALA 2 H 0.06 -0.28 0.18 -0.55 8.40 7.81 2ddjA17 ALA 2 HA 0.03 0.09 0.30 -0.75 4.34 4.00 2ddjA17 ALA 2 HB3 0.03 0.05 0.03 -0.04 1.41 1.48 2ddjA17 GLU 3 H 0.05 -0.14 0.16 -0.55 8.60 8.12 2ddjA17 GLU 3 HA -0.00 0.16 0.41 -0.75 4.29 4.10 2ddjA17 GLU 3 HB2 0.02 -0.04 -0.09 -0.04 2.09 1.94 2ddjA17 GLU 3 HB3 -0.07 0.07 -0.01 -0.04 1.99 1.95 2ddjA17 GLU 3 HG2 -0.14 0.02 -0.12 -0.04 2.34 2.06 2ddjA17 GLU 3 HG3 -0.01 0.16 -0.18 -0.04 2.34 2.28 2ddjA17 ALA 4 H 0.04 0.00 -0.14 -0.55 8.40 7.75 2ddjA17 ALA 4 HA 0.05 0.05 0.42 -0.75 4.34 4.10 2ddjA17 ALA 4 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2ddjA17 GLU 5 H 0.09 0.40 0.35 -0.55 8.60 8.90 2ddjA17 GLU 5 HA 0.08 0.10 0.50 -0.75 4.29 4.22 2ddjA17 GLU 5 HB2 0.16 -0.07 0.11 -0.04 2.09 2.25 2ddjA17 GLU 5 HB3 0.12 -0.00 0.04 -0.04 1.99 2.10 2ddjA17 GLU 5 HG2 0.10 0.01 0.05 -0.04 2.34 2.46 2ddjA17 GLU 5 HG3 0.10 0.07 0.07 -0.04 2.34 2.54 2ddjA17 PHE 6 H 0.15 0.20 -0.10 -0.55 8.34 8.03 2ddjA17 PHE 6 HA 0.02 0.17 0.26 -0.75 4.62 4.31 2ddjA17 PHE 6 HB2 0.01 0.12 -0.10 -0.04 3.15 3.15 2ddjA17 PHE 6 HB3 0.01 -0.04 -0.15 -0.04 3.06 2.85 2ddjA17 PHE 6 HD2 0.01 0.09 -0.04 -0.04 7.28 7.30 2ddjA17 PHE 6 HE2 0.01 0.03 0.03 -0.04 7.38 7.41 2ddjA17 PHE 6 HZ 0.01 0.01 0.02 -0.04 7.32 7.32 2ddjA17 THR 7 H -1.81 0.19 0.03 -0.55 8.28 6.14 2ddjA17 THR 7 HA -0.17 0.09 0.68 -0.75 4.39 4.24 2ddjA17 THR 7 HB -0.53 -0.01 0.18 -0.04 4.32 3.92 2ddjA17 THR 7 HG23 -0.11 0.02 -0.07 -0.04 1.22 1.02 2ddjA17 ASP 8 H 0.02 0.28 0.17 -0.55 8.40 8.33 2ddjA17 ASP 8 HA 0.11 0.18 0.65 -0.75 4.63 4.83 2ddjA17 ASP 8 HB2 0.14 0.08 0.03 -0.04 2.71 2.93 2ddjA17 ASP 8 HB3 0.08 0.01 0.08 -0.04 2.70 2.83 2ddjA17 ALA 9 H 0.08 0.20 0.12 -0.55 8.40 8.24 2ddjA17 ALA 9 HA 0.04 0.10 0.42 -0.75 4.34 4.15 2ddjA17 ALA 9 HB3 0.04 0.02 -0.09 -0.04 1.41 1.34 2ddjA17 CYS 10 H 0.09 -0.04 -0.39 -0.55 8.50 7.61 2ddjA17 CYS 10 HA 0.18 0.11 0.32 -0.75 4.58 4.44 2ddjA17 CYS 10 HB2 0.01 0.01 -0.00 -0.04 2.97 2.95 2ddjA17 CYS 10 HB3 0.04 -0.07 -0.03 -0.04 2.97 2.87 2ddjA17 VAL 11 H 0.06 0.29 -0.46 -0.55 8.24 7.59 2ddjA17 VAL 11 HA 0.07 0.07 0.47 -0.75 4.13 4.00 2ddjA17 VAL 11 HB -0.01 0.08 0.05 -0.04 2.12 2.20 2ddjA17 VAL 11 HG13 -0.01 -0.00 0.07 -0.04 0.97 0.99 2ddjA17 VAL 11 HG23 0.03 -0.03 0.06 -0.04 0.95 0.97 2ddjA17 LEU 12 H 0.06 0.40 -0.48 -0.55 8.37 7.80 2ddjA17 LEU 12 HA -0.00 0.11 0.74 -0.75 4.35 4.45 2ddjA17 LEU 12 HB2 0.00 -0.05 -0.04 -0.04 1.64 1.51 2ddjA17 LEU 12 HB3 0.02 -0.02 0.15 -0.04 1.64 1.75 2ddjA17 LEU 12 HG -0.01 0.35 -0.12 -0.04 1.64 1.82 2ddjA17 LEU 12 HD13 -0.00 -0.02 0.00 -0.04 0.93 0.87 2ddjA17 LEU 12 HD23 0.00 -0.05 0.02 -0.04 0.89 0.82 2ddjA17 PRO 13 HA -0.06 0.14 0.51 -0.51 4.44 4.51 2ddjA17 PRO 13 HB2 -0.07 0.11 0.09 -0.04 2.28 2.38 2ddjA17 PRO 13 HB3 -0.05 0.00 0.13 -0.04 2.02 2.07 2ddjA17 PRO 13 HG2 -0.03 0.03 0.03 -0.04 2.03 2.02 2ddjA17 PRO 13 HG3 -0.03 0.02 0.09 -0.04 2.03 2.07 2ddjA17 PRO 13 HD2 -0.02 0.03 0.19 -0.04 3.68 3.84 2ddjA17 PRO 13 HD3 -0.02 0.17 0.25 -0.04 3.65 4.01 2ddjA17 ALA 14 H -0.19 0.07 0.17 -0.55 8.40 7.89 2ddjA17 ALA 14 HA -0.38 0.26 0.55 -0.75 4.34 4.02 2ddjA17 ALA 14 HB3 -1.11 0.00 -0.00 -0.04 1.41 0.25 2ddjA17 VAL 15 H -0.12 0.33 0.15 -0.55 8.24 8.05 2ddjA17 VAL 15 HA 0.05 0.12 0.85 -0.75 4.13 4.39 2ddjA17 VAL 15 HB 0.09 -0.21 0.16 -0.04 2.12 2.12 2ddjA17 VAL 15 HG13 0.10 0.00 -0.00 -0.04 0.97 1.03 2ddjA17 VAL 15 HG23 0.00 0.07 -0.18 -0.04 0.95 0.81 2ddjA17 GLN 16 H 0.18 0.15 0.17 -0.55 8.47 8.42 2ddjA17 GLN 16 HA 0.56 0.14 0.69 -0.75 4.36 5.00 2ddjA17 GLN 16 HB2 0.20 0.04 0.10 -0.04 2.15 2.45 2ddjA17 GLN 16 HB3 0.25 0.01 0.09 -0.04 2.02 2.33 2ddjA17 GLN 16 HG2 0.41 0.00 -0.01 -0.04 2.40 2.75 2ddjA17 GLN 16 HG3 0.13 -0.05 0.05 -0.04 2.39 2.48 2ddjA17 GLN 16 HE21 -0.11 0.04 -0.03 -0.04 6.97 6.82 2ddjA17 GLN 16 HE22 -0.29 -0.06 -0.02 -0.04 7.69 7.28 2ddjA17 GLY 17 H 0.19 -0.09 -0.01 -0.55 8.43 7.98 2ddjA17 GLY 17 HA2 0.12 0.05 0.32 -0.51 4.01 3.99 2ddjA17 GLY 17 HA3 0.10 0.19 0.57 -0.51 4.01 4.36 2ddjA17 PRO 18 HA 0.06 0.13 0.41 -0.51 4.44 4.52 2ddjA17 PRO 18 HB2 -0.00 0.02 0.05 -0.04 2.28 2.31 2ddjA17 PRO 18 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 2ddjA17 PRO 18 HG2 -0.02 -0.00 0.02 -0.04 2.03 1.99 2ddjA17 PRO 18 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2ddjA17 PRO 18 HD2 0.02 0.15 0.16 -0.04 3.68 3.97 2ddjA17 PRO 18 HD3 0.05 0.10 0.13 -0.04 3.65 3.89 2ddjA17 CYS 19 H -0.07 0.02 -0.23 -0.55 8.50 7.67 2ddjA17 CYS 19 HA -0.16 0.08 0.43 -0.75 4.58 4.18 2ddjA17 CYS 19 HB2 -0.30 0.09 0.22 -0.04 2.97 2.93 2ddjA17 CYS 19 HB3 -0.32 -0.20 0.30 -0.04 2.97 2.71 2ddjA17 ARG 20 H -0.45 0.04 0.21 -0.55 8.46 7.70 2ddjA17 ARG 20 HA -1.25 0.21 0.52 -0.75 4.34 3.07 2ddjA17 ARG 20 HB2 -0.25 -0.05 0.04 -0.04 1.90 1.60 2ddjA17 ARG 20 HB3 -0.26 -0.02 0.14 -0.04 1.80 1.63 2ddjA17 ARG 20 HG2 0.03 -0.05 0.04 -0.04 1.67 1.65 2ddjA17 ARG 20 HG3 -0.01 0.23 0.07 -0.04 1.67 1.93 2ddjA17 ARG 20 HD2 -0.06 -0.06 -0.04 -0.04 3.22 3.02 2ddjA17 ARG 20 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 2ddjA17 GLY 21 H -0.81 0.05 0.18 -0.55 8.43 7.31 2ddjA17 GLY 21 HA2 -0.54 0.15 0.75 -0.51 4.01 3.86 2ddjA17 GLY 21 HA3 -0.39 0.01 0.30 -0.51 4.01 3.42 2ddjA17 TRP 22 H -0.08 0.20 0.08 -0.55 7.97 7.63 2ddjA17 TRP 22 HA -0.08 0.36 0.92 -0.75 4.62 5.07 2ddjA17 TRP 22 HB2 -0.03 -0.04 0.02 -0.04 3.23 3.14 2ddjA17 TRP 22 HB3 -0.04 -0.01 -0.11 -0.04 3.23 3.03 2ddjA17 TRP 22 HD1 -0.02 -0.04 -0.09 -0.04 7.22 7.03 2ddjA17 TRP 22 HE1 -0.02 -0.02 -0.07 -0.04 10.20 10.06 2ddjA17 TRP 22 HE3 -0.07 0.04 -0.39 -0.04 7.59 7.13 2ddjA17 TRP 22 HZ2 -0.01 -0.03 -0.03 -0.04 7.44 7.33 2ddjA17 TRP 22 HZ3 -0.04 0.01 -0.27 -0.04 7.13 6.80 2ddjA17 TRP 22 HH2 -0.01 0.10 -0.08 -0.04 7.19 7.15 2ddjA17 GLU 23 H 0.19 0.85 0.36 -0.55 8.60 9.45 2ddjA17 GLU 23 HA 0.11 0.15 0.77 -0.75 4.29 4.56 2ddjA17 GLU 23 HB2 0.11 -0.03 -0.04 -0.04 2.09 2.08 2ddjA17 GLU 23 HB3 0.22 -0.04 0.02 -0.04 1.99 2.15 2ddjA17 GLU 23 HG2 0.15 0.08 -0.44 -0.04 2.34 2.09 2ddjA17 GLU 23 HG3 0.15 0.02 0.02 -0.04 2.34 2.49 2ddjA17 PRO 24 HA -0.14 0.21 0.80 -0.51 4.44 4.81 2ddjA17 PRO 24 HB2 -0.06 0.03 0.09 -0.04 2.28 2.29 2ddjA17 PRO 24 HB3 -0.05 -0.01 0.11 -0.04 2.02 2.03 2ddjA17 PRO 24 HG2 0.09 0.03 0.20 -0.04 2.03 2.30 2ddjA17 PRO 24 HG3 0.05 0.01 0.11 -0.04 2.03 2.16 2ddjA17 PRO 24 HD2 0.09 0.07 0.25 -0.04 3.68 4.05 2ddjA17 PRO 24 HD3 0.06 0.15 0.14 -0.04 3.65 3.96 2ddjA17 ARG 25 H -0.45 0.55 0.35 -0.55 8.46 8.36 2ddjA17 ARG 25 HA 0.02 0.21 0.84 -0.75 4.34 4.66 2ddjA17 ARG 25 HB2 -1.07 -0.02 -0.05 -0.04 1.90 0.72 2ddjA17 ARG 25 HB3 -0.25 -0.03 0.15 -0.04 1.80 1.63 2ddjA17 ARG 25 HG2 -0.07 -0.03 -0.31 -0.04 1.67 1.21 2ddjA17 ARG 25 HG3 -0.82 -0.03 -0.10 -0.04 1.67 0.69 2ddjA17 ARG 25 HD2 -0.45 -0.01 -0.26 -0.04 3.22 2.46 2ddjA17 ARG 25 HD3 -0.17 0.07 0.01 -0.04 3.22 3.09 2ddjA17 TRP 26 H 0.31 0.55 0.26 -0.55 7.97 8.54 2ddjA17 TRP 26 HA 0.19 0.23 0.75 -0.75 4.62 5.04 2ddjA17 TRP 26 HB2 0.16 -0.12 -0.33 -0.04 3.23 2.91 2ddjA17 TRP 26 HB3 0.09 0.01 -0.27 -0.04 3.23 3.02 2ddjA17 TRP 26 HD1 0.06 0.16 -0.71 -0.04 7.22 6.69 2ddjA17 TRP 26 HE1 0.05 0.06 -0.13 -0.04 10.20 10.13 2ddjA17 TRP 26 HE3 0.02 0.05 -0.40 -0.04 7.59 7.22 2ddjA17 TRP 26 HZ2 0.04 0.00 -0.03 -0.04 7.44 7.41 2ddjA17 TRP 26 HZ3 0.05 0.26 -0.33 -0.04 7.13 7.07 2ddjA17 TRP 26 HH2 0.04 0.04 -0.02 -0.04 7.19 7.20 2ddjA17 ALA 27 H 0.18 0.72 0.23 -0.55 8.40 8.98 2ddjA17 ALA 27 HA 0.37 0.02 0.46 -0.75 4.34 4.44 2ddjA17 ALA 27 HB3 -0.30 0.07 -0.04 -0.04 1.41 1.11 2ddjA17 TYR 28 H 0.23 0.13 0.06 -0.55 8.29 8.17 2ddjA17 TYR 28 HA -0.03 0.06 0.52 -0.75 4.56 4.36 2ddjA17 TYR 28 HB2 -0.09 0.01 -0.01 -0.04 3.06 2.93 2ddjA17 TYR 28 HB3 0.02 0.04 0.08 -0.04 2.98 3.08 2ddjA17 TYR 28 HD2 -0.02 0.14 -0.26 -0.04 7.15 6.97 2ddjA17 TYR 28 HE2 -0.00 0.05 -0.35 -0.04 6.85 6.50 2ddjA17 SER 29 H -0.69 0.50 0.05 -0.55 8.46 7.77 2ddjA17 SER 29 HA -0.27 0.23 0.69 -0.75 4.49 4.39 2ddjA17 SER 29 HB2 -0.01 0.20 0.18 -0.04 3.95 4.27 2ddjA17 SER 29 HB3 -0.06 -0.11 0.01 -0.04 3.93 3.74 2ddjA17 PRO 30 HA -0.16 0.10 0.48 -0.51 4.44 4.35 2ddjA17 PRO 30 HB2 0.04 0.16 0.08 -0.04 2.28 2.52 2ddjA17 PRO 30 HB3 0.22 0.01 0.08 -0.04 2.02 2.29 2ddjA17 PRO 30 HG2 -0.03 -0.04 0.10 -0.04 2.03 2.02 2ddjA17 PRO 30 HG3 0.04 0.13 0.06 -0.04 2.03 2.21 2ddjA17 PRO 30 HD2 -0.13 0.09 0.14 -0.04 3.68 3.73 2ddjA17 PRO 30 HD3 -0.12 0.35 -0.04 -0.04 3.65 3.79 2ddjA17 LEU 31 H -0.10 0.18 -0.05 -0.55 8.37 7.85 2ddjA17 LEU 31 HA -0.03 0.12 0.31 -0.75 4.35 3.99 2ddjA17 LEU 31 HB2 -0.06 -0.02 0.03 -0.04 1.64 1.55 2ddjA17 LEU 31 HB3 -0.04 0.03 0.04 -0.04 1.64 1.63 2ddjA17 LEU 31 HG -0.03 -0.03 0.03 -0.04 1.64 1.57 2ddjA17 LEU 31 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 2ddjA17 LEU 31 HD23 -0.02 0.01 0.02 -0.04 0.89 0.87 2ddjA17 LEU 32 H -0.13 0.10 -0.75 -0.55 8.37 7.05 2ddjA17 LEU 32 HA -0.03 0.15 0.72 -0.75 4.35 4.44 2ddjA17 LEU 32 HB2 -0.05 0.05 0.04 -0.04 1.64 1.65 2ddjA17 LEU 32 HB3 -0.00 0.01 0.04 -0.04 1.64 1.65 2ddjA17 LEU 32 HG -0.06 -0.06 -0.24 -0.04 1.64 1.25 2ddjA17 LEU 32 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 2ddjA17 LEU 32 HD23 -0.05 0.01 0.02 -0.04 0.89 0.84 2ddjA17 GLN 33 H -0.09 0.16 -0.26 -0.55 8.47 7.73 2ddjA17 GLN 33 HA 0.06 0.00 0.41 -0.75 4.36 4.08 2ddjA17 GLN 33 HB2 0.03 0.04 -0.03 -0.04 2.15 2.15 2ddjA17 GLN 33 HB3 0.04 0.04 0.04 -0.04 2.02 2.10 2ddjA17 GLN 33 HG2 0.15 -0.04 0.16 -0.04 2.40 2.63 2ddjA17 GLN 33 HG3 0.07 0.01 0.07 -0.04 2.39 2.50 2ddjA17 GLN 33 HE21 0.09 0.03 0.25 -0.04 6.97 7.30 2ddjA17 GLN 33 HE22 0.05 -0.05 0.07 -0.04 7.69 7.71 2ddjA17 GLN 34 H -0.18 0.43 -0.14 -0.55 8.47 8.03 2ddjA17 GLN 34 HA 0.27 0.07 0.45 -0.75 4.36 4.40 2ddjA17 GLN 34 HB2 0.08 0.16 -0.24 -0.04 2.15 2.11 2ddjA17 GLN 34 HB3 0.09 0.01 -0.11 -0.04 2.02 1.97 2ddjA17 GLN 34 HG2 0.12 0.00 0.15 -0.04 2.40 2.63 2ddjA17 GLN 34 HG3 0.10 0.01 0.22 -0.04 2.39 2.68 2ddjA17 GLN 34 HE21 0.06 0.06 0.09 -0.04 6.97 7.13 2ddjA17 GLN 34 HE22 0.04 -0.06 0.03 -0.04 7.69 7.66 2ddjA17 CYS 35 H 0.17 0.15 0.14 -0.55 8.50 8.42 2ddjA17 CYS 35 HA 0.11 0.16 0.82 -0.75 4.58 4.92 2ddjA17 CYS 35 HB2 0.13 -0.02 0.02 -0.04 2.97 3.06 2ddjA17 CYS 35 HB3 0.35 -0.01 -0.17 -0.04 2.97 3.11 2ddjA17 HIS 36 H -0.01 0.65 0.33 -0.55 8.41 8.84 2ddjA17 HIS 36 HA 0.16 0.11 0.77 -0.75 4.63 4.91 2ddjA17 HIS 36 HB2 -0.08 0.02 0.11 -0.04 3.26 3.27 2ddjA17 HIS 36 HB3 0.02 0.01 -0.17 -0.04 3.20 3.03 2ddjA17 HIS 36 HD2 -0.05 0.02 -0.06 -0.04 6.97 6.82 2ddjA17 HIS 36 HE1 -0.08 -0.08 -0.06 -0.04 7.75 7.49 2ddjA17 PRO 37 HA -1.19 0.19 0.67 -0.51 4.44 3.59 2ddjA17 PRO 37 HB2 -0.41 -0.01 -0.06 -0.04 2.28 1.77 2ddjA17 PRO 37 HB3 -0.88 0.06 0.09 -0.04 2.02 1.26 2ddjA17 PRO 37 HG2 -0.42 0.02 0.05 -0.04 2.03 1.64 2ddjA17 PRO 37 HG3 -1.52 -0.01 0.04 -0.04 2.03 0.49 2ddjA17 PRO 37 HD2 -0.25 0.11 0.20 -0.04 3.68 3.70 2ddjA17 PRO 37 HD3 -0.67 0.11 0.19 -0.04 3.65 3.23 2ddjA17 PHE 38 H -0.31 0.67 0.32 -0.55 8.34 8.47 2ddjA17 PHE 38 HA -0.09 0.07 0.36 -0.75 4.62 4.21 2ddjA17 PHE 38 HB2 -0.01 -0.05 0.10 -0.04 3.15 3.14 2ddjA17 PHE 38 HB3 -0.02 0.14 -0.26 -0.04 3.06 2.88 2ddjA17 PHE 38 HD2 -0.04 0.02 -0.34 -0.04 7.28 6.88 2ddjA17 PHE 38 HE2 0.06 0.09 -0.42 -0.04 7.38 7.06 2ddjA17 PHE 38 HZ -0.10 0.07 -0.03 -0.04 7.32 7.22 2ddjA17 VAL 39 H 0.10 0.17 0.13 -0.55 8.24 8.09 2ddjA17 VAL 39 HA -0.16 0.16 0.80 -0.75 4.13 4.17 2ddjA17 VAL 39 HB -0.28 -0.02 0.10 -0.04 2.12 1.88 2ddjA17 VAL 39 HG13 -0.66 0.00 -0.15 -0.04 0.97 0.12 2ddjA17 VAL 39 HG23 -0.23 -0.00 -0.10 -0.04 0.95 0.58 2ddjA17 TYR 40 H 0.08 0.56 0.38 -0.55 8.29 8.77 2ddjA17 TYR 40 HA 0.17 0.19 0.96 -0.75 4.56 5.13 2ddjA17 TYR 40 HB2 -0.35 0.06 -0.11 -0.04 3.06 2.62 2ddjA17 TYR 40 HB3 -0.32 0.07 0.03 -0.04 2.98 2.72 2ddjA17 TYR 40 HD2 0.05 0.08 -0.07 -0.04 7.15 7.17 2ddjA17 TYR 40 HE2 0.02 0.06 -0.18 -0.04 6.85 6.71 2ddjA17 GLY 41 H -0.32 0.79 0.30 -0.55 8.43 8.66 2ddjA17 GLY 41 HA2 -0.23 0.40 0.59 -0.51 4.01 4.27 2ddjA17 GLY 41 HA3 -0.26 -0.05 0.33 -0.51 4.01 3.51 2ddjA17 GLY 42 H -2.02 0.17 -0.19 -0.55 8.43 5.84 2ddjA17 GLY 42 HA2 -0.05 0.02 0.30 -0.51 4.01 3.77 2ddjA17 GLY 42 HA3 -0.17 0.05 0.32 -0.51 4.01 3.70 2ddjA17 CYS 43 H -0.27 0.28 -0.72 -0.55 8.50 7.23 2ddjA17 CYS 43 HA -0.02 0.11 0.53 -0.75 4.58 4.45 2ddjA17 CYS 43 HB2 -0.04 -0.11 0.18 -0.04 2.97 2.97 2ddjA17 CYS 43 HB3 -0.08 0.03 0.10 -0.04 2.97 2.99 2ddjA17 GLU 44 H 0.02 0.05 0.11 -0.55 8.60 8.23 2ddjA17 GLU 44 HA 0.08 0.04 0.37 -0.75 4.29 4.03 2ddjA17 GLU 44 HB2 0.04 -0.05 0.07 -0.04 2.09 2.11 2ddjA17 GLU 44 HB3 0.05 0.04 -0.00 -0.04 1.99 2.04 2ddjA17 GLU 44 HG2 0.02 0.02 0.04 -0.04 2.34 2.39 2ddjA17 GLU 44 HG3 0.03 0.04 0.09 -0.04 2.34 2.46 2ddjA17 GLY 45 H 0.11 0.34 0.24 -0.55 8.43 8.58 2ddjA17 GLY 45 HA2 0.15 -0.03 0.38 -0.51 4.01 4.00 2ddjA17 GLY 45 HA3 0.25 0.17 0.26 -0.51 4.01 4.18 2ddjA17 ASN 46 H 0.06 0.12 0.09 -0.55 8.53 8.25 2ddjA17 ASN 46 HA 0.01 0.17 0.60 -0.75 4.76 4.78 2ddjA17 ASN 46 HB2 -0.00 0.10 0.03 -0.04 2.88 2.97 2ddjA17 ASN 46 HB3 0.00 -0.15 0.17 -0.04 2.79 2.77 2ddjA17 ASN 46 HD21 0.01 0.02 -0.00 -0.04 7.03 7.01 2ddjA17 ASN 46 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 2ddjA17 GLY 47 H -0.02 0.11 0.13 -0.55 8.43 8.11 2ddjA17 GLY 47 HA2 -0.12 0.15 0.29 -0.51 4.01 3.82 2ddjA17 GLY 47 HA3 -0.06 -0.03 0.33 -0.51 4.01 3.74 2ddjA17 ASN 48 H -0.04 0.08 -0.29 -0.55 8.53 7.73 2ddjA17 ASN 48 HA 0.04 0.04 0.68 -0.75 4.76 4.77 2ddjA17 ASN 48 HB2 0.05 0.21 0.09 -0.04 2.88 3.19 2ddjA17 ASN 48 HB3 -0.03 0.09 -0.02 -0.04 2.79 2.80 2ddjA17 ASN 48 HD21 0.03 0.71 0.18 -0.04 7.03 7.92 2ddjA17 ASN 48 HD22 0.09 0.25 0.18 -0.04 7.74 8.22 2ddjA17 ASN 49 H -0.50 0.53 -0.16 -0.55 8.53 7.85 2ddjA17 ASN 49 HA 0.16 0.15 0.65 -0.75 4.76 4.96 2ddjA17 ASN 49 HB2 -0.08 0.04 -0.35 -0.04 2.88 2.45 2ddjA17 ASN 49 HB3 -0.25 0.02 -0.00 -0.04 2.79 2.51 2ddjA17 ASN 49 HD21 -0.19 0.01 -0.02 -0.04 7.03 6.79 2ddjA17 ASN 49 HD22 -1.78 -0.07 -0.06 -0.04 7.74 5.79 2ddjA17 PHE 50 H 0.29 0.71 0.33 -0.55 8.34 9.12 2ddjA17 PHE 50 HA -0.03 0.16 0.80 -0.75 4.62 4.80 2ddjA17 PHE 50 HB2 0.19 0.08 -0.06 -0.04 3.15 3.31 2ddjA17 PHE 50 HB3 0.03 -0.18 0.04 -0.04 3.06 2.90 2ddjA17 PHE 50 HD2 0.01 0.01 -0.19 -0.04 7.28 7.08 2ddjA17 PHE 50 HE2 -0.08 -0.00 -0.07 -0.04 7.38 7.19 2ddjA17 PHE 50 HZ -0.07 -0.04 -0.03 -0.04 7.32 7.15 2ddjA17 HIS 51 H 0.25 0.08 0.18 -0.55 8.41 8.38 2ddjA17 HIS 51 HA 0.18 0.25 0.80 -0.75 4.63 5.10 2ddjA17 HIS 51 HB2 0.06 -0.06 0.10 -0.04 3.26 3.32 2ddjA17 HIS 51 HB3 0.08 0.02 0.11 -0.04 3.20 3.37 2ddjA17 HIS 51 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 2ddjA17 HIS 51 HE1 0.07 0.01 -0.03 -0.04 7.75 7.75 2ddjA17 SER 52 H 0.09 0.05 -0.02 -0.55 8.46 8.04 2ddjA17 SER 52 HA -0.47 0.29 0.76 -0.75 4.49 4.31 2ddjA17 SER 52 HB2 -0.26 -0.13 0.07 -0.04 3.95 3.58 2ddjA17 SER 52 HB3 -0.07 0.22 -0.15 -0.04 3.93 3.89 2ddjA17 ARG 53 H -1.08 0.21 0.10 -0.55 8.46 7.14 2ddjA17 ARG 53 HA -1.44 0.15 0.44 -0.75 4.34 2.74 2ddjA17 ARG 53 HB2 -1.79 0.07 0.08 -0.04 1.90 0.21 2ddjA17 ARG 53 HB3 -0.60 -0.05 0.12 -0.04 1.80 1.22 2ddjA17 ARG 53 HG2 -0.21 0.06 -0.00 -0.04 1.67 1.47 2ddjA17 ARG 53 HG3 -0.28 0.01 -0.08 -0.04 1.67 1.28 2ddjA17 ARG 53 HD2 -0.20 -0.05 0.01 -0.04 3.22 2.93 2ddjA17 ARG 53 HD3 -0.61 -0.06 -0.05 -0.04 3.22 2.46 2ddjA17 GLU 54 H -0.39 0.07 -0.06 -0.55 8.60 7.67 2ddjA17 GLU 54 HA -0.17 0.15 0.31 -0.75 4.29 3.83 2ddjA17 GLU 54 HB2 -0.13 0.10 0.08 -0.04 2.09 2.10 2ddjA17 GLU 54 HB3 -0.17 -0.09 0.09 -0.04 1.99 1.78 2ddjA17 GLU 54 HG2 -0.06 0.07 -0.16 -0.04 2.34 2.14 2ddjA17 GLU 54 HG3 -0.06 0.07 -0.02 -0.04 2.34 2.29 2ddjA17 SER 55 H -0.14 0.06 -0.16 -0.55 8.46 7.68 2ddjA17 SER 55 HA -0.06 0.13 0.19 -0.75 4.49 4.00 2ddjA17 SER 55 HB2 0.19 0.10 0.02 -0.04 3.95 4.22 2ddjA17 SER 55 HB3 0.04 0.04 0.07 -0.04 3.93 4.04 2ddjA17 CYS 56 H -0.37 0.23 -0.42 -0.55 8.50 7.39 2ddjA17 CYS 56 HA -1.82 0.02 0.39 -0.75 4.58 2.41 2ddjA17 CYS 56 HB2 -0.34 0.06 -0.00 -0.04 2.97 2.64 2ddjA17 CYS 56 HB3 -0.31 0.17 0.05 -0.04 2.97 2.85 2ddjA17 GLU 57 H -0.29 0.55 -0.06 -0.55 8.60 8.26 2ddjA17 GLU 57 HA -0.16 0.41 0.64 -0.75 4.29 4.43 2ddjA17 GLU 57 HB2 -0.14 -0.01 0.06 -0.04 2.09 1.96 2ddjA17 GLU 57 HB3 -0.07 -0.03 0.00 -0.04 1.99 1.84 2ddjA17 GLU 57 HG2 -0.03 0.08 0.13 -0.04 2.34 2.48 2ddjA17 GLU 57 HG3 -0.11 -0.02 0.06 -0.04 2.34 2.22 2ddjA17 ASP 58 H -0.17 0.44 -0.24 -0.55 8.40 7.88 2ddjA17 ASP 58 HA 0.02 0.04 0.50 -0.75 4.63 4.44 2ddjA17 ASP 58 HB2 0.02 -0.06 0.01 -0.04 2.71 2.64 2ddjA17 ASP 58 HB3 0.02 0.05 0.06 -0.04 2.70 2.79 2ddjA17 ALA 59 H -0.32 0.28 -0.39 -0.55 8.40 7.43 2ddjA17 ALA 59 HA -0.09 -0.06 0.79 -0.75 4.34 4.23 2ddjA17 ALA 59 HB3 -0.16 -0.02 0.13 -0.04 1.41 1.32 2ddjA17 CYS 60 H -0.41 0.68 0.23 -0.55 8.50 8.46 2ddjA17 CYS 60 HA -0.39 0.20 0.71 -0.75 4.58 4.35 2ddjA17 CYS 60 HB2 -1.46 -0.06 -0.09 -0.04 2.97 1.31 2ddjA17 CYS 60 HB3 -1.54 -0.01 -0.08 -0.04 2.97 1.30 2ddjA17 PRO 61 HA -0.37 -0.02 0.17 -0.51 4.44 3.72 2ddjA17 PRO 61 HB2 0.08 -0.01 0.11 -0.04 2.28 2.42 2ddjA17 PRO 61 HB3 0.30 0.04 -0.05 -0.04 2.02 2.28 2ddjA17 PRO 61 HG2 0.03 -0.03 -0.00 -0.04 2.03 1.99 2ddjA17 PRO 61 HG3 0.10 0.19 0.18 -0.04 2.03 2.46 2ddjA17 PRO 61 HD2 -0.01 0.09 0.02 -0.04 3.68 3.74 2ddjA17 PRO 61 HD3 0.18 -0.03 0.42 -0.04 3.65 4.17 2ddjA17 VAL 62 H -0.16 0.14 0.12 -0.55 8.24 7.78 2ddjA17 VAL 62 HA -0.02 0.14 0.81 -0.75 4.13 4.30 2ddjA17 VAL 62 HB 0.18 0.20 0.01 -0.04 2.12 2.47 2ddjA17 VAL 62 HG13 0.05 -0.02 0.10 -0.04 0.97 1.05 2ddjA17 VAL 62 HG23 0.05 0.00 -0.05 -0.04 0.95 0.90 2ddjA17 VAL 63 H -0.01 0.08 0.14 -0.55 8.24 7.89 2ddjA17 VAL 63 HA -0.06 0.02 0.69 -0.75 4.13 4.03 2ddjA17 VAL 63 HB -0.05 0.01 0.05 -0.04 2.12 2.09 2ddjA17 VAL 63 HG13 -0.02 0.03 0.11 -0.04 0.97 1.06 2ddjA17 VAL 63 HG23 -0.00 0.01 0.10 -0.04 0.95 1.02 2ddjA17 ASP 64 H -0.10 0.02 0.20 -0.55 8.40 7.97 2ddjA17 ASP 64 HA -0.24 0.42 0.38 -0.75 4.63 4.44 2ddjA17 ASP 64 HB2 0.02 -0.03 0.11 -0.04 2.71 2.77 2ddjA17 ASP 64 HB3 0.06 -0.07 0.17 -0.04 2.70 2.82 2ddjA17 HIS 65 H -0.53 0.44 0.27 -0.55 8.41 8.05 2ddjA17 HIS 65 HA -0.26 0.07 0.63 -0.75 4.63 4.32 2ddjA17 HIS 65 HB2 -0.34 0.03 0.26 -0.04 3.26 3.18 2ddjA17 HIS 65 HB3 -0.24 -0.06 0.11 -0.04 3.20 2.97 2ddjA17 HIS 65 HD2 -0.15 0.11 -0.05 -0.04 6.97 6.83 2ddjA17 HIS 65 HE1 -0.07 -0.01 0.00 -0.04 7.75 7.63 2ddjA17 HIS 66 H -0.43 0.67 0.03 -0.55 8.41 8.13 2ddjA17 HIS 66 HA 0.00 -0.11 0.13 -0.75 4.63 3.90 2ddjA17 HIS 66 HB2 0.04 0.01 0.17 -0.04 3.26 3.45 2ddjA17 HIS 66 HB3 0.06 -0.04 0.04 -0.04 3.20 3.22 2ddjA17 HIS 66 HD2 0.03 -0.02 0.06 -0.04 6.97 6.99 2ddjA17 HIS 66 HE1 0.04 -0.10 0.08 -0.04 7.75 7.73 2ddjA17 HIS 67 H 0.12 0.05 -0.05 -0.55 8.41 7.98 2ddjA17 HIS 67 HA -0.13 0.15 0.37 -0.75 4.63 4.26 2ddjA17 HIS 67 HB2 0.04 -0.10 0.13 -0.04 3.26 3.29 2ddjA17 HIS 67 HB3 0.00 -0.02 0.15 -0.04 3.20 3.29 2ddjA17 HIS 67 HD2 -0.01 -0.04 0.01 -0.04 6.97 6.88 2ddjA17 HIS 67 HE1 -0.14 0.15 -0.17 -0.04 7.75 7.55 2ddjA17 HIS 68 H -0.27 0.67 0.28 -0.55 8.41 8.55 2ddjA17 HIS 68 HA -0.01 -0.05 0.51 -0.75 4.63 4.33 2ddjA17 HIS 68 HB2 -0.24 -0.04 0.09 -0.04 3.26 3.03 2ddjA17 HIS 68 HB3 -0.07 -0.05 0.08 -0.04 3.20 3.12 2ddjA17 HIS 68 HD2 -0.01 0.04 0.13 -0.04 6.97 7.08 2ddjA17 HIS 68 HE1 -0.05 -0.05 -0.02 -0.04 7.75 7.59 2ddjA17 HIS 69 H 0.00 0.02 0.15 -0.55 8.41 8.04 2ddjA17 HIS 69 HA 0.10 0.09 0.39 -0.75 4.63 4.46 2ddjA17 HIS 69 HB2 0.09 -0.06 0.10 -0.04 3.26 3.35 2ddjA17 HIS 69 HB3 0.08 0.04 0.13 -0.04 3.20 3.41 2ddjA17 HIS 69 HD2 0.06 0.02 0.05 -0.04 6.97 7.05 2ddjA17 HIS 69 HE1 0.04 0.03 -0.05 -0.04 7.75 7.72 2ddjA17 HIS 70 H 0.32 0.09 0.06 -0.55 8.41 8.34 2ddjA17 HIS 70 HA 0.16 0.16 0.31 -0.75 4.63 4.50 2ddjA17 HIS 70 HB2 0.09 0.02 0.09 -0.04 3.26 3.42 2ddjA17 HIS 70 HB3 0.10 -0.02 0.08 -0.04 3.20 3.32 2ddjA17 HIS 70 HD2 0.04 -0.01 0.02 -0.04 6.97 6.98 2ddjA17 HIS 70 HE1 0.04 -0.00 0.01 -0.04 7.75 7.75