============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 3 0.900 -70.349 -64.955 1.694 -99.200 -91.000 HIS 21 0.900 -63.248 -92.575 -8.764 -99.200 -91.000 HIS 22 0.900 -58.710 -90.009 -3.015 -99.200 -91.000 HIS 42 0.900 -38.826 -96.630 -22.914 -99.200 -91.000 TYR 50 0.840 -30.747 -97.103 -22.041 -99.200 -91.000 TYR 51 0.840 -28.217-100.321 -25.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wdj51 ALA 2 HA 0.01 -0.02 0.14 -0.75 4.34 3.71 2wdj51 ALA 2 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 2wdj51 LYS 3 H 0.02 0.19 -0.01 -0.55 8.42 8.07 2wdj51 LYS 3 HA 0.00 0.12 0.48 -0.75 4.32 4.17 2wdj51 LYS 3 HB2 0.02 0.06 -0.35 -0.04 1.87 1.55 2wdj51 LYS 3 HB3 0.05 -0.02 0.09 -0.04 1.79 1.87 2wdj51 LYS 3 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 2wdj51 LYS 3 HG3 -0.01 -0.15 0.15 -0.04 1.46 1.41 2wdj51 LYS 3 HD2 -0.02 0.13 0.29 -0.04 1.69 2.04 2wdj51 LYS 3 HD3 -0.01 0.04 0.10 -0.04 1.68 1.76 2wdj51 LYS 3 HE2 -0.05 -0.05 0.03 -0.04 2.99 2.88 2wdj51 LYS 3 HE3 -0.10 -0.04 0.01 -0.04 2.99 2.82 2wdj51 HIS 4 H 0.11 0.07 0.09 -0.55 8.41 8.13 2wdj51 HIS 4 HA 0.00 0.04 0.41 -0.75 4.63 4.32 2wdj51 HIS 4 HB2 0.00 -0.04 0.19 -0.04 3.26 3.37 2wdj51 HIS 4 HB3 0.00 0.07 0.22 -0.04 3.20 3.46 2wdj51 HIS 4 HD2 0.00 0.03 0.01 -0.04 6.97 6.96 2wdj51 HIS 4 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 2wdj51 PRO 5 HA 0.00 0.10 0.58 -0.51 4.44 4.61 2wdj51 PRO 5 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 2wdj51 PRO 5 HB3 -0.05 -0.01 0.08 -0.04 2.02 2.00 2wdj51 PRO 5 HG2 0.02 0.05 0.02 -0.04 2.03 2.08 2wdj51 PRO 5 HG3 0.00 0.01 0.05 -0.04 2.03 2.06 2wdj51 PRO 5 HD2 0.08 0.04 0.13 -0.04 3.68 3.89 2wdj51 PRO 5 HD3 0.05 0.07 0.17 -0.04 3.65 3.90 2wdj51 VAL 6 H 0.01 0.23 0.19 -0.55 8.24 8.12 2wdj51 VAL 6 HA 0.01 0.11 0.59 -0.75 4.13 4.09 2wdj51 VAL 6 HB 0.03 0.17 -0.38 -0.04 2.12 1.89 2wdj51 VAL 6 HG13 0.02 0.01 -0.13 -0.04 0.97 0.82 2wdj51 VAL 6 HG23 0.01 -0.00 0.02 -0.04 0.95 0.94 2wdj51 PRO 7 HA 0.00 -0.07 0.46 -0.51 4.44 4.33 2wdj51 PRO 7 HB2 0.00 0.06 -0.05 -0.04 2.28 2.24 2wdj51 PRO 7 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2wdj51 PRO 7 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 2wdj51 PRO 7 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 2wdj51 PRO 7 HD2 0.01 0.15 0.21 -0.04 3.68 4.01 2wdj51 PRO 7 HD3 0.01 0.11 0.10 -0.04 3.65 3.83 2wdj51 LYS 8 H 0.00 0.07 0.22 -0.55 8.42 8.16 2wdj51 LYS 8 HA 0.00 0.16 0.52 -0.75 4.32 4.26 2wdj51 LYS 8 HB2 0.00 0.03 0.16 -0.04 1.87 2.01 2wdj51 LYS 8 HB3 0.00 -0.05 0.09 -0.04 1.79 1.79 2wdj51 LYS 8 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.37 2wdj51 LYS 8 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 2wdj51 LYS 8 HD2 0.00 0.06 0.07 -0.04 1.69 1.79 2wdj51 LYS 8 HD3 0.00 -0.01 0.05 -0.04 1.68 1.68 2wdj51 LYS 8 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 2wdj51 LYS 8 HE3 0.00 0.00 0.04 -0.04 2.99 2.99 2wdj51 LYS 9 H 0.00 0.13 -0.05 -0.55 8.42 7.95 2wdj51 LYS 9 HA 0.00 0.16 0.61 -0.75 4.32 4.34 2wdj51 LYS 9 HB2 0.00 -0.07 -0.07 -0.04 1.87 1.70 2wdj51 LYS 9 HB3 0.00 0.05 0.01 -0.04 1.79 1.81 2wdj51 LYS 9 HG2 0.00 0.09 -0.47 -0.04 1.46 1.04 2wdj51 LYS 9 HG3 0.00 -0.04 -0.08 -0.04 1.46 1.31 2wdj51 LYS 9 HD2 0.00 -0.05 0.04 -0.04 1.69 1.65 2wdj51 LYS 9 HD3 0.00 0.05 0.15 -0.04 1.68 1.84 2wdj51 LYS 9 HE2 0.00 0.09 0.03 -0.04 2.99 3.07 2wdj51 LYS 9 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.90 2wdj51 LYS 10 H 0.00 0.13 0.08 -0.55 8.42 8.08 2wdj51 LYS 10 HA -0.00 0.08 0.44 -0.75 4.32 4.08 2wdj51 LYS 10 HB2 -0.00 0.04 0.07 -0.04 1.87 1.94 2wdj51 LYS 10 HB3 -0.00 -0.04 0.07 -0.04 1.79 1.78 2wdj51 LYS 10 HG2 -0.00 0.12 -0.30 -0.04 1.46 1.23 2wdj51 LYS 10 HG3 -0.00 0.01 -0.00 -0.04 1.46 1.43 2wdj51 LYS 10 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2wdj51 LYS 10 HD3 -0.00 -0.05 -0.06 -0.04 1.68 1.52 2wdj51 LYS 10 HE2 -0.00 -0.00 -0.06 -0.04 2.99 2.88 2wdj51 LYS 10 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 2wdj51 THR 11 H -0.00 0.14 0.14 -0.55 8.28 8.01 2wdj51 THR 11 HA -0.00 0.03 0.43 -0.75 4.39 4.09 2wdj51 THR 11 HB -0.01 0.02 -0.01 -0.04 4.32 4.29 2wdj51 THR 11 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.10 2wdj51 SER 12 H -0.00 0.10 0.18 -0.55 8.46 8.19 2wdj51 SER 12 HA -0.00 0.12 0.34 -0.75 4.49 4.19 2wdj51 SER 12 HB2 -0.00 -0.02 0.15 -0.04 3.95 4.04 2wdj51 SER 12 HB3 -0.00 0.16 0.17 -0.04 3.93 4.22 2wdj51 LYS 13 H -0.01 0.18 0.19 -0.55 8.42 8.23 2wdj51 LYS 13 HA -0.01 0.15 0.39 -0.75 4.32 4.10 2wdj51 LYS 13 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.87 2wdj51 LYS 13 HB3 -0.01 0.06 0.08 -0.04 1.79 1.88 2wdj51 LYS 13 HG2 -0.01 0.07 0.09 -0.04 1.46 1.56 2wdj51 LYS 13 HG3 -0.01 -0.05 0.14 -0.04 1.46 1.50 2wdj51 LYS 13 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2wdj51 LYS 13 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 2wdj51 LYS 13 HE2 -0.01 0.02 0.02 -0.04 2.99 2.99 2wdj51 LYS 13 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 2wdj51 ALA 14 H -0.01 0.01 -0.30 -0.55 8.40 7.56 2wdj51 ALA 14 HA -0.01 0.14 0.41 -0.75 4.34 4.12 2wdj51 ALA 14 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 2wdj51 ARG 15 H -0.01 0.05 -0.07 -0.55 8.46 7.89 2wdj51 ARG 15 HA -0.01 0.06 0.36 -0.75 4.34 3.99 2wdj51 ARG 15 HB2 -0.00 -0.03 0.11 -0.04 1.90 1.94 2wdj51 ARG 15 HB3 -0.00 0.01 0.02 -0.04 1.80 1.78 2wdj51 ARG 15 HG2 0.00 0.05 -0.03 -0.04 1.67 1.65 2wdj51 ARG 15 HG3 0.00 0.01 0.06 -0.04 1.67 1.71 2wdj51 ARG 15 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.14 2wdj51 ARG 15 HD3 0.01 0.04 -0.00 -0.04 3.22 3.23 2wdj51 ARG 16 H -0.01 0.41 -0.70 -0.55 8.46 7.60 2wdj51 ARG 16 HA -0.02 0.04 0.40 -0.75 4.34 4.00 2wdj51 ARG 16 HB2 -0.02 0.01 -0.03 -0.04 1.90 1.83 2wdj51 ARG 16 HB3 -0.02 0.11 0.12 -0.04 1.80 1.97 2wdj51 ARG 16 HG2 -0.04 0.01 -0.24 -0.04 1.67 1.36 2wdj51 ARG 16 HG3 -0.04 -0.03 -0.16 -0.04 1.67 1.39 2wdj51 ARG 16 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.09 2wdj51 ARG 16 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 2wdj51 ASP 17 H -0.03 0.53 0.07 -0.55 8.40 8.42 2wdj51 ASP 17 HA -0.07 0.05 0.44 -0.75 4.63 4.30 2wdj51 ASP 17 HB2 -0.03 0.05 0.16 -0.04 2.71 2.85 2wdj51 ASP 17 HB3 -0.04 -0.02 0.03 -0.04 2.70 2.63 2wdj51 ALA 18 H -0.03 0.74 -0.13 -0.55 8.40 8.44 2wdj51 ALA 18 HA -0.04 0.00 0.36 -0.75 4.34 3.91 2wdj51 ALA 18 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 2wdj51 ARG 19 H -0.01 0.48 -0.26 -0.55 8.46 8.12 2wdj51 ARG 19 HA 0.05 -0.02 0.39 -0.75 4.34 4.00 2wdj51 ARG 19 HB2 0.04 -0.08 0.13 -0.04 1.90 1.95 2wdj51 ARG 19 HB3 0.00 0.25 0.20 -0.04 1.80 2.21 2wdj51 ARG 19 HG2 0.03 0.04 -0.25 -0.04 1.67 1.45 2wdj51 ARG 19 HG3 0.13 -0.05 -0.06 -0.04 1.67 1.65 2wdj51 ARG 19 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.19 2wdj51 ARG 19 HD3 0.06 -0.04 0.01 -0.04 3.22 3.20 2wdj51 ARG 20 H -0.06 0.31 -0.53 -0.55 8.46 7.62 2wdj51 ARG 20 HA 0.10 0.09 0.50 -0.75 4.34 4.28 2wdj51 ARG 20 HB2 -0.14 0.08 0.08 -0.04 1.90 1.88 2wdj51 ARG 20 HB3 -0.42 -0.07 0.12 -0.04 1.80 1.39 2wdj51 ARG 20 HG2 -0.45 -0.03 -0.06 -0.04 1.67 1.09 2wdj51 ARG 20 HG3 -0.15 0.30 0.08 -0.04 1.67 1.86 2wdj51 ARG 20 HD2 -0.15 -0.04 -0.03 -0.04 3.22 2.96 2wdj51 ARG 20 HD3 -0.29 -0.02 -0.02 -0.04 3.22 2.85 2wdj51 SER 21 H -0.10 0.56 -0.35 -0.55 8.46 8.03 2wdj51 SER 21 HA -0.07 -0.00 0.39 -0.75 4.49 4.04 2wdj51 SER 21 HB2 -0.20 -0.07 0.08 -0.04 3.95 3.72 2wdj51 SER 21 HB3 -0.17 0.09 0.20 -0.04 3.93 4.01 2wdj51 HIS 22 H -0.44 0.20 -0.16 -0.55 8.41 7.46 2wdj51 HIS 22 HA 0.02 0.06 0.36 -0.75 4.63 4.32 2wdj51 HIS 22 HB2 -0.01 0.05 0.04 -0.04 3.26 3.30 2wdj51 HIS 22 HB3 -0.02 -0.01 0.16 -0.04 3.20 3.29 2wdj51 HIS 22 HD2 0.04 0.10 0.06 -0.04 6.97 7.12 2wdj51 HIS 22 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.69 2wdj51 HIS 23 H 0.18 0.61 -0.84 -0.55 8.41 7.81 2wdj51 HIS 23 HA 0.04 0.12 0.64 -0.75 4.63 4.67 2wdj51 HIS 23 HB2 -0.00 0.38 0.16 -0.04 3.26 3.77 2wdj51 HIS 23 HB3 0.01 -0.11 -0.00 -0.04 3.20 3.05 2wdj51 HIS 23 HD2 0.01 -0.04 0.01 -0.04 6.97 6.91 2wdj51 HIS 23 HE1 0.03 0.02 -0.10 -0.04 7.75 7.65 2wdj51 ALA 24 H 0.07 0.24 0.00 -0.55 8.40 8.17 2wdj51 ALA 24 HA 0.05 -0.08 0.44 -0.75 4.34 3.99 2wdj51 ALA 24 HB3 0.03 0.01 0.11 -0.04 1.41 1.51 2wdj51 LEU 25 H 0.03 -0.00 0.18 -0.55 8.37 8.03 2wdj51 LEU 25 HA 0.01 0.10 0.42 -0.75 4.35 4.13 2wdj51 LEU 25 HB2 0.01 -0.05 0.01 -0.04 1.64 1.58 2wdj51 LEU 25 HB3 0.01 0.01 0.02 -0.04 1.64 1.63 2wdj51 LEU 25 HG 0.02 0.03 0.10 -0.04 1.64 1.74 2wdj51 LEU 25 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 2wdj51 LEU 25 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 2wdj51 THR 26 H 0.01 0.16 0.11 -0.55 8.28 8.02 2wdj51 THR 26 HA 0.01 0.21 0.92 -0.75 4.39 4.77 2wdj51 THR 26 HB 0.01 0.04 0.02 -0.04 4.32 4.35 2wdj51 THR 26 HG23 0.01 0.00 -0.08 -0.04 1.22 1.11 2wdj51 PRO 27 HA 0.01 0.02 0.37 -0.51 4.44 4.33 2wdj51 PRO 27 HB2 0.01 0.12 0.02 -0.04 2.28 2.38 2wdj51 PRO 27 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 2wdj51 PRO 27 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 2wdj51 PRO 27 HG3 0.01 0.00 0.07 -0.04 2.03 2.06 2wdj51 PRO 27 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 2wdj51 PRO 27 HD3 0.01 0.13 0.13 -0.04 3.65 3.88 2wdj51 PRO 28 HA 0.01 0.08 0.46 -0.51 4.44 4.48 2wdj51 PRO 28 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 2wdj51 PRO 28 HB3 0.00 0.02 0.11 -0.04 2.02 2.12 2wdj51 PRO 28 HG2 0.00 0.00 -0.04 -0.04 2.03 1.96 2wdj51 PRO 28 HG3 0.00 0.02 0.03 -0.04 2.03 2.04 2wdj51 PRO 28 HD2 0.00 0.04 0.20 -0.04 3.68 3.89 2wdj51 PRO 28 HD3 0.00 0.12 0.17 -0.04 3.65 3.91 2wdj51 THR 29 H 0.01 0.14 0.15 -0.55 8.28 8.03 2wdj51 THR 29 HA 0.01 0.19 0.96 -0.75 4.39 4.80 2wdj51 THR 29 HB 0.02 0.02 0.06 -0.04 4.32 4.38 2wdj51 THR 29 HG23 0.02 0.02 -0.03 -0.04 1.22 1.18 2wdj51 LEU 30 H 0.00 0.21 0.12 -0.55 8.37 8.16 2wdj51 LEU 30 HA -0.00 0.21 0.90 -0.75 4.35 4.71 2wdj51 LEU 30 HB2 -0.00 -0.00 -0.09 -0.04 1.64 1.51 2wdj51 LEU 30 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.52 2wdj51 LEU 30 HG 0.00 -0.06 -0.54 -0.04 1.64 1.00 2wdj51 LEU 30 HD13 -0.00 0.00 -0.17 -0.04 0.93 0.71 2wdj51 LEU 30 HD23 -0.01 0.01 -0.35 -0.04 0.89 0.50 2wdj51 VAL 31 H -0.01 0.62 0.31 -0.55 8.24 8.60 2wdj51 VAL 31 HA -0.00 0.19 0.86 -0.75 4.13 4.42 2wdj51 VAL 31 HB -0.01 -0.03 0.06 -0.04 2.12 2.10 2wdj51 VAL 31 HG13 -0.01 -0.01 -0.25 -0.04 0.97 0.67 2wdj51 VAL 31 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.77 2wdj51 PRO 32 HA -0.00 0.08 0.38 -0.51 4.44 4.39 2wdj51 PRO 32 HB2 0.00 -0.10 0.11 -0.04 2.28 2.25 2wdj51 PRO 32 HB3 0.00 0.09 0.10 -0.04 2.02 2.17 2wdj51 PRO 32 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 2wdj51 PRO 32 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 2wdj51 PRO 32 HD2 -0.00 0.06 0.18 -0.04 3.68 3.88 2wdj51 PRO 32 HD3 -0.00 0.14 0.22 -0.04 3.65 3.97 2wdj51 CYS 33 H -0.00 -0.07 -0.20 -0.55 8.50 7.68 2wdj51 CYS 33 HA -0.01 -0.09 0.25 -0.75 4.58 3.98 2wdj51 CYS 33 HB2 -0.03 -0.10 -0.07 -0.04 2.97 2.73 2wdj51 CYS 33 HB3 -0.01 0.70 0.62 -0.04 2.97 4.24 2wdj51 PRO 34 HA 0.05 0.05 0.32 -0.51 4.44 4.35 2wdj51 PRO 34 HB2 0.09 -0.08 0.12 -0.04 2.28 2.37 2wdj51 PRO 34 HB3 0.15 0.04 0.12 -0.04 2.02 2.29 2wdj51 PRO 34 HG2 0.19 0.01 0.06 -0.04 2.03 2.25 2wdj51 PRO 34 HG3 0.13 0.04 0.07 -0.04 2.03 2.24 2wdj51 PRO 34 HD2 0.00 0.11 0.05 -0.04 3.68 3.80 2wdj51 PRO 34 HD3 0.03 0.07 0.12 -0.04 3.65 3.83 2wdj51 GLU 35 H 0.06 0.09 -0.00 -0.55 8.60 8.20 2wdj51 GLU 35 HA 0.03 0.07 0.40 -0.75 4.29 4.04 2wdj51 GLU 35 HB2 0.03 0.03 0.13 -0.04 2.09 2.24 2wdj51 GLU 35 HB3 0.02 0.01 0.16 -0.04 1.99 2.15 2wdj51 GLU 35 HG2 0.07 -0.09 0.05 -0.04 2.34 2.34 2wdj51 GLU 35 HG3 0.06 0.04 0.04 -0.04 2.34 2.45 2wdj51 CYS 36 H 0.01 1.07 0.26 -0.55 8.50 9.29 2wdj51 CYS 36 HA 0.00 -0.07 0.27 -0.75 4.58 4.03 2wdj51 CYS 36 HB2 -0.00 0.30 0.19 -0.04 2.97 3.42 2wdj51 CYS 36 HB3 -0.01 0.03 -0.38 -0.04 2.97 2.58 2wdj51 LYS 37 H -0.00 -0.05 0.16 -0.55 8.42 7.97 2wdj51 LYS 37 HA -0.00 0.23 0.82 -0.75 4.32 4.62 2wdj51 LYS 37 HB2 -0.00 0.00 0.05 -0.04 1.87 1.88 2wdj51 LYS 37 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.77 2wdj51 LYS 37 HG2 -0.00 -0.01 0.07 -0.04 1.46 1.48 2wdj51 LYS 37 HG3 -0.00 -0.25 0.18 -0.04 1.46 1.34 2wdj51 LYS 37 HD2 -0.00 0.03 -0.16 -0.04 1.69 1.51 2wdj51 LYS 37 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 2wdj51 LYS 37 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2wdj51 LYS 37 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2wdj51 ALA 38 H -0.01 -0.12 0.12 -0.55 8.40 7.85 2wdj51 ALA 38 HA -0.01 -0.05 0.40 -0.75 4.34 3.92 2wdj51 ALA 38 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 2wdj51 MET 39 H -0.01 -0.06 0.18 -0.55 8.47 8.04 2wdj51 MET 39 HA -0.01 0.51 0.61 -0.75 4.52 4.88 2wdj51 MET 39 HB2 -0.01 -0.10 0.03 -0.04 2.15 2.03 2wdj51 MET 39 HB3 -0.01 -0.09 0.01 -0.04 2.03 1.90 2wdj51 MET 39 HG2 -0.01 0.20 -0.14 -0.04 2.63 2.65 2wdj51 MET 39 HG3 -0.01 -0.06 0.02 -0.04 2.56 2.47 2wdj51 MET 39 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 2wdj51 LYS 40 H -0.02 0.45 0.26 -0.55 8.42 8.56 2wdj51 LYS 40 HA -0.02 0.07 0.43 -0.75 4.32 4.04 2wdj51 LYS 40 HB2 -0.05 0.02 0.03 -0.04 1.87 1.83 2wdj51 LYS 40 HB3 -0.04 0.10 -0.09 -0.04 1.79 1.71 2wdj51 LYS 40 HG2 -0.08 -0.16 -0.16 -0.04 1.46 1.02 2wdj51 LYS 40 HG3 -0.05 0.10 -0.19 -0.04 1.46 1.28 2wdj51 LYS 40 HD2 -0.05 -0.09 -0.87 -0.04 1.69 0.64 2wdj51 LYS 40 HD3 -0.08 0.11 -0.31 -0.04 1.68 1.36 2wdj51 LYS 40 HE2 -0.07 -0.04 -0.14 -0.04 2.99 2.71 2wdj51 LYS 40 HE3 -0.11 -0.09 -0.11 -0.04 2.99 2.64 2wdj51 PRO 41 HA -0.00 0.28 0.75 -0.51 4.44 4.96 2wdj51 PRO 41 HB2 0.01 0.10 0.01 -0.04 2.28 2.36 2wdj51 PRO 41 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 2wdj51 PRO 41 HG2 -0.02 -0.04 0.04 -0.04 2.03 1.97 2wdj51 PRO 41 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 2wdj51 PRO 41 HD2 -0.03 0.06 0.15 -0.04 3.68 3.82 2wdj51 PRO 41 HD3 -0.02 0.13 0.12 -0.04 3.65 3.85 2wdj51 PRO 42 HA -0.08 -0.05 0.44 -0.51 4.44 4.24 2wdj51 PRO 42 HB2 -0.08 0.02 -0.02 -0.04 2.28 2.16 2wdj51 PRO 42 HB3 -0.05 0.01 0.06 -0.04 2.02 2.00 2wdj51 PRO 42 HG2 0.12 0.02 0.09 -0.04 2.03 2.22 2wdj51 PRO 42 HG3 0.05 0.03 0.01 -0.04 2.03 2.08 2wdj51 PRO 42 HD2 0.03 0.28 0.31 -0.04 3.68 4.25 2wdj51 PRO 42 HD3 0.01 0.06 0.08 -0.04 3.65 3.76 2wdj51 HIS 43 H -0.13 0.10 0.20 -0.55 8.41 8.03 2wdj51 HIS 43 HA 0.18 -0.02 0.35 -0.75 4.63 4.38 2wdj51 HIS 43 HB2 0.04 0.38 0.34 -0.04 3.26 3.98 2wdj51 HIS 43 HB3 0.07 -0.05 0.22 -0.04 3.20 3.40 2wdj51 HIS 43 HD2 0.03 0.10 -0.24 -0.04 6.97 6.82 2wdj51 HIS 43 HE1 0.04 -0.01 -0.01 -0.04 7.75 7.72 2wdj51 THR 44 H -0.05 0.20 -0.08 -0.55 8.28 7.80 2wdj51 THR 44 HA -0.02 0.20 0.86 -0.75 4.39 4.67 2wdj51 THR 44 HB -0.05 -0.09 0.07 -0.04 4.32 4.21 2wdj51 THR 44 HG23 0.02 0.03 -0.30 -0.04 1.22 0.92 2wdj51 VAL 45 H -0.12 0.22 0.08 -0.55 8.24 7.87 2wdj51 VAL 45 HA -0.46 0.05 0.93 -0.75 4.13 3.90 2wdj51 VAL 45 HB -0.10 0.01 0.16 -0.04 2.12 2.15 2wdj51 VAL 45 HG13 -0.10 0.00 -0.05 -0.04 0.97 0.77 2wdj51 VAL 45 HG23 -0.15 -0.03 -0.03 -0.04 0.95 0.71 2wdj51 CYS 46 H -0.23 0.13 0.05 -0.55 8.50 7.90 2wdj51 CYS 46 HA -0.09 0.19 0.31 -0.75 4.58 4.24 2wdj51 CYS 46 HB2 -0.11 0.12 0.05 -0.04 2.97 2.98 2wdj51 CYS 46 HB3 -0.09 -0.41 0.13 -0.04 2.97 2.56 2wdj51 PRO 47 HA -0.04 0.15 0.43 -0.51 4.44 4.47 2wdj51 PRO 47 HB2 -0.02 0.02 0.14 -0.04 2.28 2.38 2wdj51 PRO 47 HB3 -0.03 0.04 0.16 -0.04 2.02 2.15 2wdj51 PRO 47 HG2 -0.03 0.01 -0.01 -0.04 2.03 1.95 2wdj51 PRO 47 HG3 -0.03 0.07 0.07 -0.04 2.03 2.11 2wdj51 PRO 47 HD2 -0.05 0.11 0.17 -0.04 3.68 3.87 2wdj51 PRO 47 HD3 -0.05 0.16 0.18 -0.04 3.65 3.91 2wdj51 GLU 48 H -0.04 -0.26 -0.70 -0.55 8.60 7.05 2wdj51 GLU 48 HA -0.02 0.06 0.56 -0.75 4.29 4.14 2wdj51 GLU 48 HB2 -0.02 0.03 -0.08 -0.04 2.09 1.98 2wdj51 GLU 48 HB3 -0.02 0.03 0.13 -0.04 1.99 2.09 2wdj51 GLU 48 HG2 -0.02 0.02 -0.13 -0.04 2.34 2.17 2wdj51 GLU 48 HG3 -0.02 0.05 -0.79 -0.04 2.34 1.53 2wdj51 CYS 49 H -0.05 -0.20 -0.05 -0.55 8.50 7.65 2wdj51 CYS 49 HA -0.02 0.20 0.75 -0.75 4.58 4.76 2wdj51 CYS 49 HB2 -0.06 -0.16 0.00 -0.04 2.97 2.72 2wdj51 CYS 49 HB3 -0.02 0.07 -0.10 -0.04 2.97 2.88 2wdj51 GLY 50 H -0.10 -0.05 0.03 -0.55 8.43 7.77 2wdj51 GLY 50 HA2 -0.14 -0.10 0.34 -0.51 4.01 3.60 2wdj51 GLY 50 HA3 -0.06 0.29 0.13 -0.51 4.01 3.86 2wdj51 TYR 51 H -0.21 0.05 0.07 -0.55 8.29 7.65 2wdj51 TYR 51 HA -0.37 -0.05 0.28 -0.75 4.56 3.66 2wdj51 TYR 51 HB2 -0.27 -0.03 0.02 -0.04 3.06 2.73 2wdj51 TYR 51 HB3 -0.83 0.16 -0.02 -0.04 2.98 2.25 2wdj51 TYR 51 HD2 -0.32 -0.04 0.03 -0.04 7.15 6.78 2wdj51 TYR 51 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.74 2wdj51 TYR 52 H -1.15 0.02 0.14 -0.55 8.29 6.75 2wdj51 TYR 52 HA 0.05 0.09 0.48 -0.75 4.56 4.43 2wdj51 TYR 52 HB2 0.02 0.03 0.01 -0.04 3.06 3.07 2wdj51 TYR 52 HB3 0.04 0.00 0.13 -0.04 2.98 3.11 2wdj51 TYR 52 HD2 0.03 0.03 -0.05 -0.04 7.15 7.13 2wdj51 TYR 52 HE2 -0.04 0.02 0.01 -0.04 6.85 6.80 2wdj51 ALA 53 H 0.12 0.13 0.18 -0.55 8.40 8.28 2wdj51 ALA 53 HA 0.06 0.00 0.33 -0.75 4.34 3.98 2wdj51 ALA 53 HB3 0.12 0.02 0.02 -0.04 1.41 1.53 2wdj51 GLY 54 H 0.02 0.24 -0.40 -0.55 8.43 7.75 2wdj51 GLY 54 HA2 0.02 0.10 0.75 -0.51 4.01 4.36 2wdj51 GLY 54 HA3 0.00 -0.02 -0.02 -0.51 4.01 3.47 2wdj51 ARG 55 H 0.01 0.07 0.08 -0.55 8.46 8.06 2wdj51 ARG 55 HA 0.00 0.09 0.61 -0.75 4.34 4.29 2wdj51 ARG 55 HB2 0.01 -0.05 0.08 -0.04 1.90 1.90 2wdj51 ARG 55 HB3 -0.00 -0.05 0.10 -0.04 1.80 1.81 2wdj51 ARG 55 HG2 -0.00 -0.07 -0.02 -0.04 1.67 1.54 2wdj51 ARG 55 HG3 -0.00 0.26 -0.09 -0.04 1.67 1.79 2wdj51 ARG 55 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 2wdj51 ARG 55 HD3 0.00 -0.07 -0.00 -0.04 3.22 3.11 2wdj51 LYS 56 H -0.01 0.15 0.13 -0.55 8.42 8.14 2wdj51 LYS 56 HA -0.03 0.08 0.51 -0.75 4.32 4.13 2wdj51 LYS 56 HB2 -0.02 -0.03 -0.30 -0.04 1.87 1.47 2wdj51 LYS 56 HB3 -0.02 0.50 -0.25 -0.04 1.79 1.98 2wdj51 LYS 56 HG2 -0.01 -0.01 -0.47 -0.04 1.46 0.93 2wdj51 LYS 56 HG3 -0.00 -0.01 -0.09 -0.04 1.46 1.31 2wdj51 LYS 56 HD2 -0.00 -0.13 0.11 -0.04 1.69 1.63 2wdj51 LYS 56 HD3 0.00 -0.11 -0.06 -0.04 1.68 1.47 2wdj51 LYS 56 HE2 0.01 -0.11 0.04 -0.04 2.99 2.89 2wdj51 LYS 56 HE3 0.01 -0.09 0.02 -0.04 2.99 2.89 2wdj51 VAL 57 H -0.02 0.16 -0.11 -0.55 8.24 7.73 2wdj51 VAL 57 HA -0.01 0.06 0.35 -0.75 4.13 3.77 2wdj51 VAL 57 HB -0.01 -0.10 0.26 -0.04 2.12 2.23 2wdj51 VAL 57 HG13 -0.02 0.00 0.06 -0.04 0.97 0.97 2wdj51 VAL 57 HG23 -0.01 0.04 0.21 -0.04 0.95 1.15 2wdj51 LEU 58 H -0.01 0.15 0.18 -0.55 8.37 8.15 2wdj51 LEU 58 HA -0.00 0.20 0.92 -0.75 4.35 4.71 2wdj51 LEU 58 HB2 -0.00 -0.02 0.05 -0.04 1.64 1.62 2wdj51 LEU 58 HB3 -0.00 0.04 0.09 -0.04 1.64 1.72 2wdj51 LEU 58 HG -0.00 -0.04 -0.01 -0.04 1.64 1.54 2wdj51 LEU 58 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.88 2wdj51 LEU 58 HD23 -0.00 0.00 -0.39 -0.04 0.89 0.46 2wdj51 GLU 59 H -0.00 0.22 0.16 -0.55 8.60 8.43 2wdj51 GLU 59 HA -0.00 0.15 0.66 -0.75 4.29 4.35 2wdj51 GLU 59 HB2 0.00 0.03 -0.02 -0.04 2.09 2.07 2wdj51 GLU 59 HB3 0.00 -0.12 0.15 -0.04 1.99 1.98 2wdj51 GLU 59 HG2 -0.00 -0.05 -0.59 -0.04 2.34 1.66 2wdj51 GLU 59 HG3 0.00 0.03 -0.12 -0.04 2.34 2.21 2wdj51 VAL 60 H 0.00 0.11 0.05 -0.55 8.24 7.85 2wdj51 VAL 60 HA 0.00 0.25 0.68 -0.75 4.13 4.31 2wdj51 VAL 60 HB 0.00 -0.01 0.03 -0.04 2.12 2.10 2wdj51 VAL 60 HG13 0.00 0.00 0.04 -0.04 0.97 0.98 2wdj51 VAL 60 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80