============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 17 0.900 -7.489 -9.345 -7.338 -99.200 -91.000 HIS 27 0.900 -15.679 -14.665 -0.377 -99.200 -91.000 TRP 38 1.040 -3.731 -5.668 3.898 -99.200 -91.000 TRP6 38 1.020 -1.910 -4.613 2.830 -99.200 -91.000 HIS 39 0.900 -3.196 -14.176 1.234 -99.200 -91.000 PHE 43 1.000 -2.202 -5.644 8.585 -99.200 -91.000 TYR 56 0.840 -2.617 -2.544 12.259 -99.200 -91.000 TYR 64 0.840 5.022 2.236 8.428 -99.200 -91.000 TYR 69 0.840 2.957 5.379 13.986 -99.200 -91.000 HIS 70 0.900 5.074 4.049 19.677 -99.200 -91.000 PHE 73 1.000 5.852 8.648 10.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj7A15 GLY 1 HA2 -0.00 -0.02 0.16 -0.51 4.01 3.64 2dj7A15 GLY 1 HA3 -0.00 -0.04 0.20 -0.51 4.01 3.67 2dj7A15 SER 2 H -0.00 0.14 0.12 -0.55 8.46 8.17 2dj7A15 SER 2 HA -0.00 0.18 0.93 -0.75 4.49 4.85 2dj7A15 SER 2 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2dj7A15 SER 2 HB3 -0.00 -0.01 -0.03 -0.04 3.93 3.84 2dj7A15 SER 3 H -0.00 0.27 0.18 -0.55 8.46 8.37 2dj7A15 SER 3 HA -0.00 0.06 0.48 -0.75 4.49 4.27 2dj7A15 SER 3 HB2 -0.00 0.17 -0.27 -0.04 3.95 3.80 2dj7A15 SER 3 HB3 -0.00 -0.01 -0.11 -0.04 3.93 3.77 2dj7A15 GLY 4 H -0.00 0.16 0.01 -0.55 8.43 8.06 2dj7A15 GLY 4 HA2 -0.00 0.00 0.39 -0.51 4.01 3.88 2dj7A15 GLY 4 HA3 -0.00 0.11 0.47 -0.51 4.01 4.08 2dj7A15 SER 5 H -0.00 0.21 0.06 -0.55 8.46 8.18 2dj7A15 SER 5 HA -0.00 0.12 0.73 -0.75 4.49 4.58 2dj7A15 SER 5 HB2 -0.00 -0.05 -0.23 -0.04 3.95 3.63 2dj7A15 SER 5 HB3 -0.00 -0.00 0.08 -0.04 3.93 3.96 2dj7A15 SER 6 H -0.00 0.19 0.13 -0.55 8.46 8.24 2dj7A15 SER 6 HA -0.00 0.21 0.88 -0.75 4.49 4.83 2dj7A15 SER 6 HB2 -0.00 -0.09 0.14 -0.04 3.95 3.95 2dj7A15 SER 6 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.85 2dj7A15 GLY 7 H -0.00 0.06 0.11 -0.55 8.43 8.06 2dj7A15 GLY 7 HA2 -0.00 0.01 0.36 -0.51 4.01 3.86 2dj7A15 GLY 7 HA3 -0.00 0.21 0.88 -0.51 4.01 4.59 2dj7A15 LYS 8 H -0.00 0.02 0.15 -0.55 8.42 8.04 2dj7A15 LYS 8 HA -0.00 0.24 0.77 -0.75 4.32 4.58 2dj7A15 LYS 8 HB2 -0.00 -0.06 0.03 -0.04 1.87 1.79 2dj7A15 LYS 8 HB3 -0.00 0.12 0.03 -0.04 1.79 1.90 2dj7A15 LYS 8 HG2 -0.00 -0.18 -0.07 -0.04 1.46 1.16 2dj7A15 LYS 8 HG3 -0.00 0.01 -0.01 -0.04 1.46 1.42 2dj7A15 LYS 8 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 2dj7A15 LYS 8 HD3 -0.00 0.10 -0.08 -0.04 1.68 1.66 2dj7A15 LYS 8 HE2 -0.00 -0.03 -0.19 -0.04 2.99 2.72 2dj7A15 LYS 8 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2dj7A15 PRO 9 HA -0.00 -0.01 0.46 -0.51 4.44 4.38 2dj7A15 PRO 9 HB2 -0.00 0.12 0.07 -0.04 2.28 2.42 2dj7A15 PRO 9 HB3 -0.00 0.01 0.12 -0.04 2.02 2.10 2dj7A15 PRO 9 HG2 -0.00 0.03 0.16 -0.04 2.03 2.18 2dj7A15 PRO 9 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 2dj7A15 PRO 9 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 2dj7A15 PRO 9 HD3 -0.00 0.19 0.21 -0.04 3.65 4.01 2dj7A15 ILE 10 H -0.00 0.07 0.18 -0.55 8.25 7.95 2dj7A15 ILE 10 HA -0.00 0.08 0.32 -0.75 4.18 3.82 2dj7A15 ILE 10 HB 0.00 -0.09 0.12 -0.04 1.89 1.88 2dj7A15 ILE 10 HG12 0.00 0.01 0.03 -0.04 1.49 1.48 2dj7A15 ILE 10 HG13 0.00 -0.03 -0.35 -0.04 1.21 0.80 2dj7A15 ILE 10 HG23 0.00 0.02 0.07 -0.04 0.93 0.98 2dj7A15 ILE 10 HD13 0.00 0.02 -0.10 -0.04 0.88 0.76 2dj7A15 LYS 11 H 0.00 0.10 0.09 -0.55 8.42 8.06 2dj7A15 LYS 11 HA 0.00 0.18 0.55 -0.75 4.32 4.30 2dj7A15 LYS 11 HB2 0.00 -0.04 0.21 -0.04 1.87 2.00 2dj7A15 LYS 11 HB3 0.00 0.00 0.10 -0.04 1.79 1.85 2dj7A15 LYS 11 HG2 -0.00 0.01 0.02 -0.04 1.46 1.44 2dj7A15 LYS 11 HG3 -0.00 0.08 -0.01 -0.04 1.46 1.49 2dj7A15 LYS 11 HD2 -0.00 0.05 -0.02 -0.04 1.69 1.68 2dj7A15 LYS 11 HD3 -0.00 -0.10 0.05 -0.04 1.68 1.59 2dj7A15 LYS 11 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 2dj7A15 LYS 11 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2dj7A15 ILE 12 H 0.00 0.44 0.07 -0.55 8.25 8.20 2dj7A15 ILE 12 HA 0.01 0.03 0.60 -0.75 4.18 4.06 2dj7A15 ILE 12 HB 0.00 0.06 0.14 -0.04 1.89 2.05 2dj7A15 ILE 12 HG12 0.00 -0.03 -0.11 -0.04 1.49 1.31 2dj7A15 ILE 12 HG13 0.00 0.06 -0.26 -0.04 1.21 0.97 2dj7A15 ILE 12 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.79 2dj7A15 ILE 12 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 2dj7A15 ARG 13 H 0.01 0.25 0.11 -0.55 8.46 8.27 2dj7A15 ARG 13 HA 0.01 0.05 0.33 -0.75 4.34 3.98 2dj7A15 ARG 13 HB2 0.00 0.00 0.11 -0.04 1.90 1.98 2dj7A15 ARG 13 HB3 0.01 -0.08 0.07 -0.04 1.80 1.76 2dj7A15 ARG 13 HG2 0.01 0.11 -0.08 -0.04 1.67 1.66 2dj7A15 ARG 13 HG3 0.00 -0.03 0.02 -0.04 1.67 1.62 2dj7A15 ARG 13 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.11 2dj7A15 ARG 13 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.14 2dj7A15 GLY 14 H 0.02 -0.06 -0.15 -0.55 8.43 7.70 2dj7A15 GLY 14 HA2 0.10 -0.03 0.29 -0.51 4.01 3.86 2dj7A15 GLY 14 HA3 0.14 0.26 0.82 -0.51 4.01 4.72 2dj7A15 PRO 15 HA -0.11 0.07 0.37 -0.51 4.44 4.26 2dj7A15 PRO 15 HB2 -0.19 0.02 0.13 -0.04 2.28 2.20 2dj7A15 PRO 15 HB3 -0.06 0.01 0.11 -0.04 2.02 2.04 2dj7A15 PRO 15 HG2 -0.01 0.06 -0.09 -0.04 2.03 1.94 2dj7A15 PRO 15 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 2dj7A15 PRO 15 HD2 0.26 0.14 0.11 -0.04 3.68 4.15 2dj7A15 PRO 15 HD3 0.05 0.07 0.12 -0.04 3.65 3.84 2dj7A15 SER 16 H -0.23 0.08 0.12 -0.55 8.46 7.89 2dj7A15 SER 16 HA -0.32 0.15 0.56 -0.75 4.49 4.13 2dj7A15 SER 16 HB2 -0.18 -0.01 -0.04 -0.04 3.95 3.68 2dj7A15 SER 16 HB3 -0.14 0.03 0.06 -0.04 3.93 3.85 2dj7A15 HIS 17 H -0.26 0.26 0.16 -0.55 8.41 8.03 2dj7A15 HIS 17 HA -0.12 0.12 0.67 -0.75 4.63 4.55 2dj7A15 HIS 17 HB2 -0.13 0.05 -0.10 -0.04 3.26 3.05 2dj7A15 HIS 17 HB3 -0.10 -0.06 -0.36 -0.04 3.20 2.63 2dj7A15 HIS 17 HD2 -0.05 -0.10 -0.26 -0.04 6.97 6.52 2dj7A15 HIS 17 HE1 -0.04 -0.02 -0.15 -0.04 7.75 7.50 2dj7A15 CYS 18 H -0.14 0.69 0.17 -0.55 8.50 8.68 2dj7A15 CYS 18 HA -0.40 0.40 0.57 -0.75 4.58 4.40 2dj7A15 CYS 18 HB2 -0.81 0.21 0.19 -0.04 2.97 2.53 2dj7A15 CYS 18 HB3 -0.23 -0.30 0.26 -0.04 2.97 2.65 2dj7A15 ALA 19 H -0.84 0.49 0.36 -0.55 8.40 7.87 2dj7A15 ALA 19 HA -0.48 0.19 0.59 -0.75 4.34 3.89 2dj7A15 ALA 19 HB3 -2.16 0.01 0.14 -0.04 1.41 -0.64 2dj7A15 GLY 20 H -0.18 -0.23 -0.73 -0.55 8.43 6.73 2dj7A15 GLY 20 HA2 0.19 0.34 0.94 -0.51 4.01 4.98 2dj7A15 GLY 20 HA3 0.23 -0.04 0.23 -0.51 4.01 3.93 2dj7A15 CYS 21 H -0.03 -0.17 0.08 -0.55 8.50 7.83 2dj7A15 CYS 21 HA 0.03 0.32 0.87 -0.75 4.58 5.05 2dj7A15 CYS 21 HB2 0.06 0.08 0.10 -0.04 2.97 3.16 2dj7A15 CYS 21 HB3 0.09 0.05 -0.06 -0.04 2.97 3.01 2dj7A15 LYS 22 H -0.08 0.05 0.02 -0.55 8.42 7.85 2dj7A15 LYS 22 HA -0.08 0.22 0.29 -0.75 4.32 3.99 2dj7A15 LYS 22 HB2 -0.04 0.17 -0.21 -0.04 1.87 1.75 2dj7A15 LYS 22 HB3 -0.10 -0.02 0.19 -0.04 1.79 1.82 2dj7A15 LYS 22 HG2 -0.07 -0.03 -0.18 -0.04 1.46 1.14 2dj7A15 LYS 22 HG3 -0.06 0.01 -0.10 -0.04 1.46 1.27 2dj7A15 LYS 22 HD2 -0.11 -0.01 -0.02 -0.04 1.69 1.50 2dj7A15 LYS 22 HD3 -0.10 0.04 -0.03 -0.04 1.68 1.55 2dj7A15 LYS 22 HE2 -0.08 0.01 -0.03 -0.04 2.99 2.84 2dj7A15 LYS 22 HE3 -0.08 0.01 -0.06 -0.04 2.99 2.82 2dj7A15 GLU 23 H -0.04 -0.06 -0.00 -0.55 8.60 7.94 2dj7A15 GLU 23 HA 0.04 0.26 0.96 -0.75 4.29 4.79 2dj7A15 GLU 23 HB2 0.22 -0.16 -0.00 -0.04 2.09 2.10 2dj7A15 GLU 23 HB3 0.14 0.09 -0.05 -0.04 1.99 2.14 2dj7A15 GLU 23 HG2 0.05 0.04 -0.01 -0.04 2.34 2.37 2dj7A15 GLU 23 HG3 0.05 0.24 -0.37 -0.04 2.34 2.21 2dj7A15 GLU 24 H 0.08 0.17 0.12 -0.55 8.60 8.43 2dj7A15 GLU 24 HA 0.02 0.26 0.51 -0.75 4.29 4.33 2dj7A15 GLU 24 HB2 0.10 0.02 0.10 -0.04 2.09 2.26 2dj7A15 GLU 24 HB3 0.03 -0.05 0.12 -0.04 1.99 2.05 2dj7A15 GLU 24 HG2 -0.05 0.03 -0.34 -0.04 2.34 1.94 2dj7A15 GLU 24 HG3 -0.07 0.07 0.02 -0.04 2.34 2.32 2dj7A15 ILE 25 H -0.10 0.42 0.26 -0.55 8.25 8.28 2dj7A15 ILE 25 HA 0.11 0.07 0.74 -0.75 4.18 4.34 2dj7A15 ILE 25 HB -0.12 -0.01 -0.02 -0.04 1.89 1.70 2dj7A15 ILE 25 HG12 -0.24 -0.05 -0.06 -0.04 1.49 1.10 2dj7A15 ILE 25 HG13 -0.18 0.07 -0.03 -0.04 1.21 1.02 2dj7A15 ILE 25 HG23 0.00 0.08 -0.10 -0.04 0.93 0.87 2dj7A15 ILE 25 HD13 -0.23 -0.02 -0.31 -0.04 0.88 0.27 2dj7A15 LYS 26 H -0.00 0.11 0.14 -0.55 8.42 8.11 2dj7A15 LYS 26 HA -0.21 0.16 0.55 -0.75 4.32 4.06 2dj7A15 LYS 26 HB2 -0.02 -0.02 0.04 -0.04 1.87 1.83 2dj7A15 LYS 26 HB3 -0.03 0.00 0.04 -0.04 1.79 1.75 2dj7A15 LYS 26 HG2 -0.04 0.03 -0.01 -0.04 1.46 1.39 2dj7A15 LYS 26 HG3 -0.03 0.04 -0.03 -0.04 1.46 1.40 2dj7A15 LYS 26 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.61 2dj7A15 LYS 26 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 2dj7A15 LYS 26 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 2dj7A15 LYS 26 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93 2dj7A15 HIS 27 H -0.10 0.17 0.09 -0.55 8.41 8.03 2dj7A15 HIS 27 HA -0.00 0.12 0.65 -0.75 4.63 4.64 2dj7A15 HIS 27 HB2 -0.00 0.00 0.20 -0.04 3.26 3.42 2dj7A15 HIS 27 HB3 -0.01 0.04 0.03 -0.04 3.20 3.22 2dj7A15 HIS 27 HD2 -0.01 -0.00 0.04 -0.04 6.97 6.96 2dj7A15 HIS 27 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.64 2dj7A15 GLY 28 H 0.06 0.24 -0.02 -0.55 8.43 8.16 2dj7A15 GLY 28 HA2 0.04 0.04 0.33 -0.51 4.01 3.92 2dj7A15 GLY 28 HA3 0.04 0.20 0.74 -0.51 4.01 4.48 2dj7A15 GLN 29 H 0.03 0.15 -0.28 -0.55 8.47 7.82 2dj7A15 GLN 29 HA 0.03 0.24 0.91 -0.75 4.36 4.79 2dj7A15 GLN 29 HB2 0.02 -0.04 0.15 -0.04 2.15 2.24 2dj7A15 GLN 29 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 2dj7A15 GLN 29 HG2 0.01 0.05 -0.04 -0.04 2.40 2.38 2dj7A15 GLN 29 HG3 0.02 -0.04 -0.28 -0.04 2.39 2.05 2dj7A15 GLN 29 HE21 0.01 0.03 -0.06 -0.04 6.97 6.91 2dj7A15 GLN 29 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 2dj7A15 SER 30 H 0.04 0.38 0.01 -0.55 8.46 8.34 2dj7A15 SER 30 HA 0.08 0.11 0.67 -0.75 4.49 4.59 2dj7A15 SER 30 HB2 0.00 -0.04 -0.04 -0.04 3.95 3.83 2dj7A15 SER 30 HB3 0.02 0.12 -0.23 -0.04 3.93 3.79 2dj7A15 LEU 31 H 0.04 0.32 0.17 -0.55 8.37 8.34 2dj7A15 LEU 31 HA -0.02 0.16 0.98 -0.75 4.35 4.71 2dj7A15 LEU 31 HB2 0.04 -0.07 -0.19 -0.04 1.64 1.38 2dj7A15 LEU 31 HB3 -0.08 -0.08 0.09 -0.04 1.64 1.54 2dj7A15 LEU 31 HG -0.02 0.01 0.05 -0.04 1.64 1.64 2dj7A15 LEU 31 HD13 0.14 -0.01 0.00 -0.04 0.93 1.03 2dj7A15 LEU 31 HD23 -0.54 0.02 -0.22 -0.04 0.89 0.11 2dj7A15 LEU 32 H -0.03 0.17 0.10 -0.55 8.37 8.07 2dj7A15 LEU 32 HA 0.01 0.25 0.67 -0.75 4.35 4.53 2dj7A15 LEU 32 HB2 -0.01 0.00 0.16 -0.04 1.64 1.76 2dj7A15 LEU 32 HB3 0.00 -0.03 -0.03 -0.04 1.64 1.55 2dj7A15 LEU 32 HG 0.01 0.01 -0.01 -0.04 1.64 1.60 2dj7A15 LEU 32 HD13 0.01 0.05 -0.05 -0.04 0.93 0.89 2dj7A15 LEU 32 HD23 0.00 -0.03 -0.16 -0.04 0.89 0.66 2dj7A15 ALA 33 H 0.08 0.54 0.22 -0.55 8.40 8.69 2dj7A15 ALA 33 HA -0.02 0.04 0.51 -0.75 4.34 4.12 2dj7A15 ALA 33 HB3 -0.93 0.05 -0.16 -0.04 1.41 0.33 2dj7A15 LEU 34 H 0.12 0.18 0.07 -0.55 8.37 8.19 2dj7A15 LEU 34 HA 0.12 0.03 0.28 -0.75 4.35 4.03 2dj7A15 LEU 34 HB2 0.33 0.16 -0.26 -0.04 1.64 1.82 2dj7A15 LEU 34 HB3 0.20 0.08 0.14 -0.04 1.64 2.02 2dj7A15 LEU 34 HG 0.12 -0.04 -0.08 -0.04 1.64 1.60 2dj7A15 LEU 34 HD13 0.14 -0.01 -0.25 -0.04 0.93 0.77 2dj7A15 LEU 34 HD23 0.10 -0.01 -0.37 -0.04 0.89 0.57 2dj7A15 ASP 35 H 0.08 0.02 -0.24 -0.55 8.40 7.71 2dj7A15 ASP 35 HA 0.04 -0.01 0.23 -0.75 4.63 4.13 2dj7A15 ASP 35 HB2 0.06 0.17 -0.26 -0.04 2.71 2.63 2dj7A15 ASP 35 HB3 0.03 0.02 0.20 -0.04 2.70 2.90 2dj7A15 LYS 36 H 0.17 0.20 -0.61 -0.55 8.42 7.64 2dj7A15 LYS 36 HA -0.07 0.20 0.87 -0.75 4.32 4.56 2dj7A15 LYS 36 HB2 0.46 0.20 0.02 -0.04 1.87 2.50 2dj7A15 LYS 36 HB3 -0.57 -0.17 0.08 -0.04 1.79 1.10 2dj7A15 LYS 36 HG2 -0.21 -0.05 0.09 -0.04 1.46 1.25 2dj7A15 LYS 36 HG3 0.01 0.13 -0.16 -0.04 1.46 1.40 2dj7A15 LYS 36 HD2 0.22 0.08 0.02 -0.04 1.69 1.97 2dj7A15 LYS 36 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.60 2dj7A15 LYS 36 HE2 -0.16 -0.03 0.05 -0.04 2.99 2.81 2dj7A15 LYS 36 HE3 -0.02 0.00 0.03 -0.04 2.99 2.97 2dj7A15 GLN 37 H -0.44 0.23 0.14 -0.55 8.47 7.86 2dj7A15 GLN 37 HA -0.03 0.26 0.96 -0.75 4.36 4.79 2dj7A15 GLN 37 HB2 -0.22 0.02 0.02 -0.04 2.15 1.94 2dj7A15 GLN 37 HB3 -0.13 -0.03 -0.10 -0.04 2.02 1.72 2dj7A15 GLN 37 HG2 -0.05 0.02 -0.17 -0.04 2.40 2.16 2dj7A15 GLN 37 HG3 -0.09 -0.01 -0.43 -0.04 2.39 1.82 2dj7A15 GLN 37 HE21 -0.05 0.04 -0.13 -0.04 6.97 6.79 2dj7A15 GLN 37 HE22 -0.05 -0.00 -0.07 -0.04 7.69 7.52 2dj7A15 TRP 38 H 0.20 0.71 0.29 -0.55 7.97 8.62 2dj7A15 TRP 38 HA -0.16 -0.04 1.03 -0.75 4.62 4.70 2dj7A15 TRP 38 HB2 -0.14 0.11 0.01 -0.04 3.23 3.18 2dj7A15 TRP 38 HB3 0.02 -0.08 -0.01 -0.04 3.23 3.12 2dj7A15 TRP 38 HD1 -0.33 0.24 -0.12 -0.04 7.22 6.97 2dj7A15 TRP 38 HE1 -0.12 0.41 -0.11 -0.04 10.20 10.35 2dj7A15 TRP 38 HE3 0.06 -0.10 -0.32 -0.04 7.59 7.19 2dj7A15 TRP 38 HZ2 0.02 0.06 -0.05 -0.04 7.44 7.43 2dj7A15 TRP 38 HZ3 0.02 0.15 -0.03 -0.04 7.13 7.23 2dj7A15 TRP 38 HH2 0.02 0.07 0.04 -0.04 7.19 7.28 2dj7A15 HIS 39 H 0.07 0.04 0.16 -0.55 8.41 8.14 2dj7A15 HIS 39 HA 0.06 0.21 0.46 -0.75 4.63 4.61 2dj7A15 HIS 39 HB2 0.09 -0.02 0.08 -0.04 3.26 3.38 2dj7A15 HIS 39 HB3 0.06 -0.07 0.13 -0.04 3.20 3.27 2dj7A15 HIS 39 HD2 0.01 0.11 0.05 -0.04 6.97 7.09 2dj7A15 HIS 39 HE1 0.00 0.04 -0.04 -0.04 7.75 7.70 2dj7A15 VAL 40 H 0.15 0.22 0.12 -0.55 8.24 8.18 2dj7A15 VAL 40 HA 0.11 0.20 0.45 -0.75 4.13 4.14 2dj7A15 VAL 40 HB 0.05 -0.00 0.02 -0.04 2.12 2.14 2dj7A15 VAL 40 HG13 0.05 0.02 0.01 -0.04 0.97 1.01 2dj7A15 VAL 40 HG23 0.06 0.03 -0.07 -0.04 0.95 0.93 2dj7A15 SER 41 H 0.14 -0.03 -0.33 -0.55 8.46 7.69 2dj7A15 SER 41 HA 0.06 0.27 0.76 -0.75 4.49 4.83 2dj7A15 SER 41 HB2 0.04 0.07 0.11 -0.04 3.95 4.13 2dj7A15 SER 41 HB3 0.03 0.03 -0.08 -0.04 3.93 3.88 2dj7A15 CYS 42 H 0.19 0.11 -0.45 -0.55 8.50 7.80 2dj7A15 CYS 42 HA 0.14 0.31 0.84 -0.75 4.58 5.11 2dj7A15 CYS 42 HB2 0.28 -0.19 0.09 -0.04 2.97 3.10 2dj7A15 CYS 42 HB3 0.28 0.04 -0.03 -0.04 2.97 3.21 2dj7A15 PHE 43 H 0.27 0.22 -0.08 -0.55 8.34 8.20 2dj7A15 PHE 43 HA -0.27 0.09 0.36 -0.75 4.62 4.04 2dj7A15 PHE 43 HB2 -0.04 -0.00 0.03 -0.04 3.15 3.10 2dj7A15 PHE 43 HB3 -0.14 0.04 0.15 -0.04 3.06 3.07 2dj7A15 PHE 43 HD2 -0.82 0.12 -0.02 -0.04 7.28 6.52 2dj7A15 PHE 43 HE2 -1.03 0.01 -0.15 -0.04 7.38 6.16 2dj7A15 PHE 43 HZ -1.11 -0.08 -0.15 -0.04 7.32 5.93 2dj7A15 LYS 44 H -0.21 0.46 0.31 -0.55 8.42 8.42 2dj7A15 LYS 44 HA -0.34 0.11 0.60 -0.75 4.32 3.94 2dj7A15 LYS 44 HB2 -0.10 -0.21 -0.73 -0.04 1.87 0.79 2dj7A15 LYS 44 HB3 -0.09 -0.07 -0.63 -0.04 1.79 0.95 2dj7A15 LYS 44 HG2 -0.01 0.06 -0.33 -0.04 1.46 1.14 2dj7A15 LYS 44 HG3 -0.06 0.08 -0.05 -0.04 1.46 1.39 2dj7A15 LYS 44 HD2 0.01 0.01 -0.06 -0.04 1.69 1.60 2dj7A15 LYS 44 HD3 -0.02 -0.02 -0.21 -0.04 1.68 1.38 2dj7A15 LYS 44 HE2 0.02 0.03 -0.15 -0.04 2.99 2.86 2dj7A15 LYS 44 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2dj7A15 CYS 45 H -0.18 0.48 0.06 -0.55 8.50 8.31 2dj7A15 CYS 45 HA -0.22 0.22 0.20 -0.75 4.58 4.02 2dj7A15 CYS 45 HB2 -0.04 0.19 0.22 -0.04 2.97 3.30 2dj7A15 CYS 45 HB3 -0.01 -0.34 0.20 -0.04 2.97 2.78 2dj7A15 GLN 46 H -0.04 0.09 0.37 -0.55 8.47 8.35 2dj7A15 GLN 46 HA -0.03 0.31 0.91 -0.75 4.36 4.80 2dj7A15 GLN 46 HB2 -0.21 0.11 0.09 -0.04 2.15 2.09 2dj7A15 GLN 46 HB3 -0.20 -0.04 0.10 -0.04 2.02 1.84 2dj7A15 GLN 46 HG2 0.07 0.03 0.02 -0.04 2.40 2.47 2dj7A15 GLN 46 HG3 0.16 -0.03 -0.06 -0.04 2.39 2.41 2dj7A15 GLN 46 HE21 -0.02 0.01 0.07 -0.04 6.97 6.99 2dj7A15 GLN 46 HE22 0.05 0.02 0.07 -0.04 7.69 7.79 2dj7A15 THR 47 H 0.21 -0.23 0.19 -0.55 8.28 7.90 2dj7A15 THR 47 HA 0.11 0.33 0.82 -0.75 4.39 4.90 2dj7A15 THR 47 HB 0.16 -0.24 0.18 -0.04 4.32 4.37 2dj7A15 THR 47 HG23 0.03 0.03 -0.14 -0.04 1.22 1.11 2dj7A15 CYS 48 H 0.07 -0.24 0.10 -0.55 8.50 7.89 2dj7A15 CYS 48 HA 0.03 0.34 0.83 -0.75 4.58 5.03 2dj7A15 CYS 48 HB2 0.02 0.12 0.04 -0.04 2.97 3.11 2dj7A15 CYS 48 HB3 0.04 -0.02 0.01 -0.04 2.97 2.96 2dj7A15 SER 49 H 0.01 -0.27 -0.27 -0.55 8.46 7.39 2dj7A15 SER 49 HA -0.03 0.42 0.09 -0.75 4.49 4.21 2dj7A15 SER 49 HB2 0.00 0.04 0.04 -0.04 3.95 3.98 2dj7A15 SER 49 HB3 0.01 -0.01 -0.47 -0.04 3.93 3.43 2dj7A15 VAL 50 H -0.04 -0.16 -0.02 -0.55 8.24 7.47 2dj7A15 VAL 50 HA -0.03 0.26 0.85 -0.75 4.13 4.46 2dj7A15 VAL 50 HB -0.01 0.01 -0.07 -0.04 2.12 2.01 2dj7A15 VAL 50 HG13 -0.03 -0.02 0.03 -0.04 0.97 0.91 2dj7A15 VAL 50 HG23 -0.01 0.02 0.02 -0.04 0.95 0.93 2dj7A15 ILE 51 H -0.04 0.18 0.09 -0.55 8.25 7.94 2dj7A15 ILE 51 HA -0.10 0.15 0.24 -0.75 4.18 3.72 2dj7A15 ILE 51 HB -0.02 -0.07 0.06 -0.04 1.89 1.82 2dj7A15 ILE 51 HG12 -0.01 -0.02 0.05 -0.04 1.49 1.46 2dj7A15 ILE 51 HG13 0.00 0.01 0.01 -0.04 1.21 1.19 2dj7A15 ILE 51 HG23 -0.01 0.04 -0.14 -0.04 0.93 0.78 2dj7A15 ILE 51 HD13 0.01 0.05 -0.20 -0.04 0.88 0.70 2dj7A15 LEU 52 H -0.22 0.71 0.25 -0.55 8.37 8.57 2dj7A15 LEU 52 HA -0.10 0.06 0.95 -0.75 4.35 4.50 2dj7A15 LEU 52 HB2 -1.04 0.07 -0.03 -0.04 1.64 0.59 2dj7A15 LEU 52 HB3 -0.35 -0.02 -0.16 -0.04 1.64 1.07 2dj7A15 LEU 52 HG -0.35 0.18 -0.21 -0.04 1.64 1.22 2dj7A15 LEU 52 HD13 -0.64 -0.04 -0.44 -0.04 0.93 -0.23 2dj7A15 LEU 52 HD23 -0.07 0.01 -0.08 -0.04 0.89 0.70 2dj7A15 THR 53 H 0.01 -0.03 0.08 -0.55 8.28 7.78 2dj7A15 THR 53 HA 0.10 0.25 0.83 -0.75 4.39 4.82 2dj7A15 THR 53 HB 0.05 0.08 -0.08 -0.04 4.32 4.32 2dj7A15 THR 53 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.15 2dj7A15 GLY 54 H 0.04 -0.07 0.15 -0.55 8.43 8.01 2dj7A15 GLY 54 HA2 0.05 0.17 0.59 -0.51 4.01 4.31 2dj7A15 GLY 54 HA3 0.04 -0.00 0.38 -0.51 4.01 3.91 2dj7A15 GLU 55 H 0.06 0.08 0.14 -0.55 8.60 8.34 2dj7A15 GLU 55 HA 0.06 0.25 0.78 -0.75 4.29 4.62 2dj7A15 GLU 55 HB2 0.02 -0.08 0.05 -0.04 2.09 2.04 2dj7A15 GLU 55 HB3 -0.00 0.02 0.01 -0.04 1.99 1.97 2dj7A15 GLU 55 HG2 -0.00 0.10 0.02 -0.04 2.34 2.41 2dj7A15 GLU 55 HG3 0.02 -0.04 -0.48 -0.04 2.34 1.79 2dj7A15 TYR 56 H -0.09 0.35 0.15 -0.55 8.29 8.15 2dj7A15 TYR 56 HA -0.06 -0.03 0.53 -0.75 4.56 4.25 2dj7A15 TYR 56 HB2 -0.15 0.04 0.01 -0.04 3.06 2.92 2dj7A15 TYR 56 HB3 -0.10 0.02 -0.45 -0.04 2.98 2.40 2dj7A15 TYR 56 HD2 -0.04 -0.03 -0.37 -0.04 7.15 6.67 2dj7A15 TYR 56 HE2 0.10 0.01 -0.17 -0.04 6.85 6.75 2dj7A15 ILE 57 H 0.05 0.79 0.32 -0.55 8.25 8.86 2dj7A15 ILE 57 HA -0.37 0.18 0.98 -0.75 4.18 4.21 2dj7A15 ILE 57 HB -0.87 -0.05 -0.06 -0.04 1.89 0.87 2dj7A15 ILE 57 HG12 -0.36 0.09 -0.18 -0.04 1.49 1.01 2dj7A15 ILE 57 HG13 -0.22 -0.22 -0.46 -0.04 1.21 0.27 2dj7A15 ILE 57 HG23 -0.77 0.03 -0.03 -0.04 0.93 0.12 2dj7A15 ILE 57 HD13 -0.45 -0.01 -0.16 -0.04 0.88 0.23 2dj7A15 SER 58 H -0.13 0.19 0.14 -0.55 8.46 8.12 2dj7A15 SER 58 HA 0.13 0.27 0.81 -0.75 4.49 4.95 2dj7A15 SER 58 HB2 0.19 -0.01 -0.08 -0.04 3.95 4.01 2dj7A15 SER 58 HB3 0.03 0.02 0.10 -0.04 3.93 4.03 2dj7A15 LYS 59 H 0.17 0.81 0.32 -0.55 8.42 9.18 2dj7A15 LYS 59 HA 0.02 0.17 0.93 -0.75 4.32 4.70 2dj7A15 LYS 59 HB2 0.26 -0.02 -0.14 -0.04 1.87 1.93 2dj7A15 LYS 59 HB3 0.12 0.04 -0.02 -0.04 1.79 1.88 2dj7A15 LYS 59 HG2 -0.41 0.03 0.06 -0.04 1.46 1.11 2dj7A15 LYS 59 HG3 -1.57 -0.01 -0.06 -0.04 1.46 -0.22 2dj7A15 LYS 59 HD2 -1.23 0.02 -0.11 -0.04 1.69 0.33 2dj7A15 LYS 59 HD3 -0.29 0.03 -0.22 -0.04 1.68 1.17 2dj7A15 LYS 59 HE2 -0.33 -0.05 0.03 -0.04 2.99 2.60 2dj7A15 LYS 59 HE3 -1.03 0.05 -0.02 -0.04 2.99 1.95 2dj7A15 ASP 60 H -0.05 0.21 0.11 -0.55 8.40 8.13 2dj7A15 ASP 60 HA 0.01 0.05 0.30 -0.75 4.63 4.24 2dj7A15 ASP 60 HB2 -0.02 -0.02 -0.02 -0.04 2.71 2.61 2dj7A15 ASP 60 HB3 0.07 0.11 -0.09 -0.04 2.70 2.74 2dj7A15 GLY 61 H 0.05 -0.10 -0.76 -0.55 8.43 7.07 2dj7A15 GLY 61 HA2 0.08 -0.08 0.18 -0.51 4.01 3.68 2dj7A15 GLY 61 HA3 0.07 0.14 0.53 -0.51 4.01 4.24 2dj7A15 VAL 62 H 0.05 0.03 -0.03 -0.55 8.24 7.75 2dj7A15 VAL 62 HA -0.09 0.22 0.79 -0.75 4.13 4.30 2dj7A15 VAL 62 HB 0.05 -0.06 0.04 -0.04 2.12 2.11 2dj7A15 VAL 62 HG13 -0.49 0.00 -0.06 -0.04 0.97 0.38 2dj7A15 VAL 62 HG23 0.08 0.07 -0.29 -0.04 0.95 0.78 2dj7A15 PRO 63 HA -0.09 0.02 0.39 -0.51 4.44 4.26 2dj7A15 PRO 63 HB2 -0.72 -0.01 -0.25 -0.04 2.28 1.26 2dj7A15 PRO 63 HB3 -0.53 0.00 -0.07 -0.04 2.02 1.38 2dj7A15 PRO 63 HG2 -0.47 0.11 0.05 -0.04 2.03 1.67 2dj7A15 PRO 63 HG3 -0.71 0.05 -0.01 -0.04 2.03 1.32 2dj7A15 PRO 63 HD2 -0.28 0.16 0.21 -0.04 3.68 3.73 2dj7A15 PRO 63 HD3 -0.25 0.16 0.05 -0.04 3.65 3.57 2dj7A15 TYR 64 H 0.11 0.54 0.34 -0.55 8.29 8.72 2dj7A15 TYR 64 HA 0.02 -0.12 0.95 -0.75 4.56 4.65 2dj7A15 TYR 64 HB2 0.31 0.22 0.12 -0.04 3.06 3.67 2dj7A15 TYR 64 HB3 0.22 -0.20 0.15 -0.04 2.98 3.12 2dj7A15 TYR 64 HD2 0.12 -0.16 0.08 -0.04 7.15 7.15 2dj7A15 TYR 64 HE2 0.06 0.03 -0.08 -0.04 6.85 6.82 2dj7A15 CYS 65 H 0.20 -0.03 0.28 -0.55 8.50 8.40 2dj7A15 CYS 65 HA 0.08 0.30 0.74 -0.75 4.58 4.95 2dj7A15 CYS 65 HB2 0.05 0.06 0.23 -0.04 2.97 3.26 2dj7A15 CYS 65 HB3 0.03 0.16 0.18 -0.04 2.97 3.29 2dj7A15 GLU 66 H 0.07 0.28 0.16 -0.55 8.60 8.56 2dj7A15 GLU 66 HA 0.27 0.13 0.37 -0.75 4.29 4.29 2dj7A15 GLU 66 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 2dj7A15 GLU 66 HB3 -0.03 0.09 0.10 -0.04 1.99 2.11 2dj7A15 GLU 66 HG2 0.04 -0.01 -0.09 -0.04 2.34 2.23 2dj7A15 GLU 66 HG3 0.03 0.02 -0.02 -0.04 2.34 2.32 2dj7A15 SER 67 H 0.10 -0.13 -0.64 -0.55 8.46 7.24 2dj7A15 SER 67 HA 0.05 0.28 0.64 -0.75 4.49 4.71 2dj7A15 SER 67 HB2 0.05 -0.18 0.13 -0.04 3.95 3.91 2dj7A15 SER 67 HB3 0.04 0.12 -0.02 -0.04 3.93 4.02 2dj7A15 ASP 68 H 0.10 -0.00 0.05 -0.55 8.40 7.99 2dj7A15 ASP 68 HA 0.03 0.19 0.36 -0.75 4.63 4.46 2dj7A15 ASP 68 HB2 0.14 -0.20 0.24 -0.04 2.71 2.85 2dj7A15 ASP 68 HB3 0.01 0.14 0.03 -0.04 2.70 2.84 2dj7A15 TYR 69 H 0.24 0.16 -0.04 -0.55 8.29 8.09 2dj7A15 TYR 69 HA 0.00 0.05 0.33 -0.75 4.56 4.18 2dj7A15 TYR 69 HB2 0.14 -0.06 0.00 -0.04 3.06 3.11 2dj7A15 TYR 69 HB3 0.10 0.07 -0.02 -0.04 2.98 3.09 2dj7A15 TYR 69 HD2 -0.03 0.04 -0.38 -0.04 7.15 6.74 2dj7A15 TYR 69 HE2 -0.13 0.08 -0.27 -0.04 6.85 6.50 2dj7A15 HIS 70 H 0.40 0.15 -0.53 -0.55 8.41 7.88 2dj7A15 HIS 70 HA 0.20 0.06 0.30 -0.75 4.63 4.44 2dj7A15 HIS 70 HB2 0.09 0.27 0.06 -0.04 3.26 3.64 2dj7A15 HIS 70 HB3 0.06 -0.01 -0.01 -0.04 3.20 3.20 2dj7A15 HIS 70 HD2 0.06 0.03 0.02 -0.04 6.97 7.04 2dj7A15 HIS 70 HE1 -0.02 -0.05 -0.01 -0.04 7.75 7.63 2dj7A15 ALA 71 H 0.10 0.33 -0.64 -0.55 8.40 7.65 2dj7A15 ALA 71 HA 0.01 0.06 0.77 -0.75 4.34 4.42 2dj7A15 ALA 71 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 2dj7A15 GLN 72 H -0.10 0.44 0.04 -0.55 8.47 8.30 2dj7A15 GLN 72 HA -0.34 0.14 0.71 -0.75 4.36 4.11 2dj7A15 GLN 72 HB2 -0.24 -0.07 0.09 -0.04 2.15 1.89 2dj7A15 GLN 72 HB3 -0.99 0.03 -0.05 -0.04 2.02 0.97 2dj7A15 GLN 72 HG2 -0.34 0.06 -0.01 -0.04 2.40 2.07 2dj7A15 GLN 72 HG3 -0.20 -0.04 -0.10 -0.04 2.39 2.01 2dj7A15 GLN 72 HE21 -0.15 0.00 -0.07 -0.04 6.97 6.72 2dj7A15 GLN 72 HE22 -0.23 0.06 -0.05 -0.04 7.69 7.42 2dj7A15 PHE 73 H -0.18 0.52 0.18 -0.55 8.34 8.30 2dj7A15 PHE 73 HA -0.18 0.27 0.77 -0.75 4.62 4.73 2dj7A15 PHE 73 HB2 -0.68 -0.04 0.02 -0.04 3.15 2.41 2dj7A15 PHE 73 HB3 -0.24 0.04 0.11 -0.04 3.06 2.94 2dj7A15 PHE 73 HD2 -0.44 0.03 -0.02 -0.04 7.28 6.80 2dj7A15 PHE 73 HE2 -0.30 -0.01 -0.08 -0.04 7.38 6.94 2dj7A15 PHE 73 HZ -0.13 0.02 -0.09 -0.04 7.32 7.08 2dj7A15 GLY 74 H -0.08 -0.05 -0.45 -0.55 8.43 7.31 2dj7A15 GLY 74 HA2 0.01 0.16 0.93 -0.51 4.01 4.60 2dj7A15 GLY 74 HA3 0.02 -0.08 0.38 -0.51 4.01 3.82 2dj7A15 SER 75 H -0.02 -0.14 -0.03 -0.55 8.46 7.73 2dj7A15 SER 75 HA 0.01 0.17 0.95 -0.75 4.49 4.87 2dj7A15 SER 75 HB2 0.04 0.02 0.02 -0.04 3.95 3.99 2dj7A15 SER 75 HB3 -0.01 -0.06 0.19 -0.04 3.93 4.02 2dj7A15 GLY 76 H -0.07 0.09 0.01 -0.55 8.43 7.91 2dj7A15 GLY 76 HA2 -0.07 -0.02 0.34 -0.51 4.01 3.76 2dj7A15 GLY 76 HA3 -0.12 0.13 0.30 -0.51 4.01 3.81 2dj7A15 PRO 77 HA -0.03 0.09 0.42 -0.51 4.44 4.40 2dj7A15 PRO 77 HB2 -0.04 -0.02 0.16 -0.04 2.28 2.34 2dj7A15 PRO 77 HB3 -0.03 0.02 0.12 -0.04 2.02 2.09 2dj7A15 PRO 77 HG2 -0.06 0.02 0.17 -0.04 2.03 2.12 2dj7A15 PRO 77 HG3 -0.04 0.01 0.12 -0.04 2.03 2.07 2dj7A15 PRO 77 HD2 -0.08 0.08 0.20 -0.04 3.68 3.84 2dj7A15 PRO 77 HD3 -0.05 0.10 0.18 -0.04 3.65 3.84 2dj7A15 SER 78 H -0.04 0.39 0.14 -0.55 8.46 8.40 2dj7A15 SER 78 HA -0.04 0.14 0.90 -0.75 4.49 4.73 2dj7A15 SER 78 HB2 -0.04 0.08 0.03 -0.04 3.95 3.99 2dj7A15 SER 78 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 2dj7A15 SER 79 H -0.02 0.18 -0.02 -0.55 8.46 8.06 2dj7A15 SER 79 HA -0.00 0.15 0.73 -0.75 4.49 4.61 2dj7A15 SER 79 HB2 -0.01 0.00 0.02 -0.04 3.95 3.92 2dj7A15 SER 79 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.87 2dj7A15 GLY 80 H 0.00 0.09 0.06 -0.55 8.43 8.03 2dj7A15 GLY 80 HA2 0.01 0.03 0.19 -0.51 4.01 3.73 2dj7A15 GLY 80 HA3 0.00 0.09 0.21 -0.51 4.01 3.81