============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 8 0.900 -12.569 4.743 1.629 -99.200 -91.000 TYR 17 0.840 -6.416 -0.326 3.473 -99.200 -91.000 HIS 28 0.900 -5.057 -3.249 4.830 -99.200 -91.000 HIS 32 0.900 -2.038 -5.212 9.548 -99.200 -91.000 PHE 38 1.000 15.808 -10.740 2.742 -99.200 -91.000 TYR 42 0.840 13.658 4.213 6.104 -99.200 -91.000 PHE 45 1.000 9.845 -2.025 -2.471 -99.200 -91.000 HIS 56 0.900 11.774 0.748 -1.591 -99.200 -91.000 PHE 60 1.000 11.205 4.327 -4.549 -99.200 -91.000 HIS 61 0.900 12.530 4.766 2.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5wA20 GLY 1 HA2 -0.01 -0.02 0.15 -0.51 4.01 3.63 1x5wA20 GLY 1 HA3 -0.01 -0.03 0.20 -0.51 4.01 3.66 1x5wA20 SER 2 H -0.01 0.29 0.10 -0.55 8.46 8.30 1x5wA20 SER 2 HA -0.00 0.12 0.51 -0.75 4.49 4.36 1x5wA20 SER 2 HB2 -0.01 -0.16 0.15 -0.04 3.95 3.88 1x5wA20 SER 2 HB3 -0.01 0.20 -0.09 -0.04 3.93 3.99 1x5wA20 SER 3 H -0.00 0.15 0.13 -0.55 8.46 8.18 1x5wA20 SER 3 HA -0.00 0.09 0.38 -0.75 4.49 4.20 1x5wA20 SER 3 HB2 -0.00 0.06 0.03 -0.04 3.95 4.00 1x5wA20 SER 3 HB3 -0.00 0.00 0.13 -0.04 3.93 4.02 1x5wA20 GLY 4 H -0.01 -0.08 -0.24 -0.55 8.43 7.56 1x5wA20 GLY 4 HA2 -0.01 0.05 0.18 -0.51 4.01 3.72 1x5wA20 GLY 4 HA3 -0.00 0.24 0.85 -0.51 4.01 4.58 1x5wA20 SER 5 H -0.01 0.07 -0.02 -0.55 8.46 7.96 1x5wA20 SER 5 HA -0.01 0.26 0.92 -0.75 4.49 4.91 1x5wA20 SER 5 HB2 -0.01 -0.03 -0.02 -0.04 3.95 3.85 1x5wA20 SER 5 HB3 -0.01 -0.01 0.19 -0.04 3.93 4.06 1x5wA20 SER 6 H -0.02 0.39 -0.11 -0.55 8.46 8.17 1x5wA20 SER 6 HA -0.03 0.08 0.36 -0.75 4.49 4.14 1x5wA20 SER 6 HB2 -0.03 0.13 -0.30 -0.04 3.95 3.71 1x5wA20 SER 6 HB3 -0.04 -0.00 -0.17 -0.04 3.93 3.68 1x5wA20 GLY 7 H -0.07 0.21 0.05 -0.55 8.43 8.07 1x5wA20 GLY 7 HA2 -0.13 0.03 0.26 -0.51 4.01 3.66 1x5wA20 GLY 7 HA3 -0.06 0.12 0.65 -0.51 4.01 4.22 1x5wA20 HIS 8 H 0.02 0.19 0.05 -0.55 8.41 8.13 1x5wA20 HIS 8 HA -0.04 0.19 0.88 -0.75 4.63 4.91 1x5wA20 HIS 8 HB2 -0.09 -0.04 -0.10 -0.04 3.26 3.00 1x5wA20 HIS 8 HB3 -0.06 0.27 -0.07 -0.04 3.20 3.30 1x5wA20 HIS 8 HD2 -0.04 -0.02 -0.14 -0.04 6.97 6.72 1x5wA20 HIS 8 HE1 -0.09 0.00 -0.04 -0.04 7.75 7.58 1x5wA20 PRO 9 HA 0.03 0.09 0.41 -0.51 4.44 4.45 1x5wA20 PRO 9 HB2 0.03 0.01 -0.04 -0.04 2.28 2.24 1x5wA20 PRO 9 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1x5wA20 PRO 9 HG2 0.05 -0.04 0.18 -0.04 2.03 2.18 1x5wA20 PRO 9 HG3 0.05 0.04 0.08 -0.04 2.03 2.17 1x5wA20 PRO 9 HD2 0.23 0.21 0.27 -0.04 3.68 4.34 1x5wA20 PRO 9 HD3 0.09 0.15 0.20 -0.04 3.65 4.05 1x5wA20 GLU 10 H 0.04 0.27 0.11 -0.55 8.60 8.47 1x5wA20 GLU 10 HA 0.02 0.15 0.87 -0.75 4.29 4.58 1x5wA20 GLU 10 HB2 0.00 -0.01 0.22 -0.04 2.09 2.26 1x5wA20 GLU 10 HB3 0.03 -0.01 0.08 -0.04 1.99 2.04 1x5wA20 GLU 10 HG2 0.02 -0.10 -0.19 -0.04 2.34 2.02 1x5wA20 GLU 10 HG3 0.02 -0.06 -0.20 -0.04 2.34 2.06 1x5wA20 LYS 11 H 0.03 0.17 0.18 -0.55 8.42 8.26 1x5wA20 LYS 11 HA 0.02 0.14 1.00 -0.75 4.32 4.73 1x5wA20 LYS 11 HB2 0.03 0.02 -0.12 -0.04 1.87 1.75 1x5wA20 LYS 11 HB3 0.04 0.04 -0.11 -0.04 1.79 1.71 1x5wA20 LYS 11 HG2 0.04 -0.05 -0.15 -0.04 1.46 1.26 1x5wA20 LYS 11 HG3 0.02 -0.02 -0.14 -0.04 1.46 1.28 1x5wA20 LYS 11 HD2 0.03 0.09 -0.08 -0.04 1.69 1.70 1x5wA20 LYS 11 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.60 1x5wA20 LYS 11 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 1x5wA20 LYS 11 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 1x5wA20 CYS 12 H 0.10 0.34 0.17 -0.55 8.50 8.56 1x5wA20 CYS 12 HA 0.14 0.04 0.88 -0.75 4.58 4.89 1x5wA20 CYS 12 HB2 0.38 0.06 0.08 -0.04 2.97 3.45 1x5wA20 CYS 12 HB3 0.26 0.04 0.15 -0.04 2.97 3.39 1x5wA20 SER 13 H 0.06 0.11 0.19 -0.55 8.46 8.27 1x5wA20 SER 13 HA 0.02 0.15 0.46 -0.75 4.49 4.37 1x5wA20 SER 13 HB2 0.01 0.00 0.10 -0.04 3.95 4.03 1x5wA20 SER 13 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 1x5wA20 GLU 14 H -0.03 -0.08 -0.10 -0.55 8.60 7.85 1x5wA20 GLU 14 HA -0.16 0.14 0.57 -0.75 4.29 4.09 1x5wA20 GLU 14 HB2 -0.55 -0.13 0.13 -0.04 2.09 1.50 1x5wA20 GLU 14 HB3 -0.97 0.06 0.02 -0.04 1.99 1.05 1x5wA20 GLU 14 HG2 -0.55 0.10 0.06 -0.04 2.34 1.91 1x5wA20 GLU 14 HG3 -0.23 0.02 -0.01 -0.04 2.34 2.09 1x5wA20 CYS 15 H 0.11 -0.05 -0.02 -0.55 8.50 7.99 1x5wA20 CYS 15 HA 0.07 0.31 0.85 -0.75 4.58 5.06 1x5wA20 CYS 15 HB2 0.17 -0.05 0.13 -0.04 2.97 3.19 1x5wA20 CYS 15 HB3 0.27 0.08 -0.06 -0.04 2.97 3.21 1x5wA20 SER 16 H 0.11 0.17 0.08 -0.55 8.46 8.27 1x5wA20 SER 16 HA 0.06 0.23 0.57 -0.75 4.49 4.60 1x5wA20 SER 16 HB2 0.06 -0.02 0.13 -0.04 3.95 4.08 1x5wA20 SER 16 HB3 0.04 0.01 0.22 -0.04 3.93 4.16 1x5wA20 TYR 17 H 0.22 0.06 -0.88 -0.55 8.29 7.14 1x5wA20 TYR 17 HA -0.06 0.13 0.62 -0.75 4.56 4.50 1x5wA20 TYR 17 HB2 -0.08 0.02 -0.01 -0.04 3.06 2.95 1x5wA20 TYR 17 HB3 -0.06 -0.06 0.03 -0.04 2.98 2.84 1x5wA20 TYR 17 HD2 -0.30 -0.02 -0.22 -0.04 7.15 6.56 1x5wA20 TYR 17 HE2 -0.19 -0.05 -0.16 -0.04 6.85 6.41 1x5wA20 SER 18 H -0.52 0.24 0.23 -0.55 8.46 7.86 1x5wA20 SER 18 HA -0.13 0.13 1.00 -0.75 4.49 4.74 1x5wA20 SER 18 HB2 -0.00 0.22 0.02 -0.04 3.95 4.15 1x5wA20 SER 18 HB3 -0.03 -0.03 -0.12 -0.04 3.93 3.72 1x5wA20 CYS 19 H -0.18 0.48 0.23 -0.55 8.50 8.49 1x5wA20 CYS 19 HA -0.76 0.25 0.92 -0.75 4.58 4.23 1x5wA20 CYS 19 HB2 -0.08 0.04 -0.19 -0.04 2.97 2.71 1x5wA20 CYS 19 HB3 -0.08 -0.08 -0.04 -0.04 2.97 2.73 1x5wA20 SER 20 H -0.26 0.17 0.10 -0.55 8.46 7.92 1x5wA20 SER 20 HA 0.08 0.19 0.83 -0.75 4.49 4.84 1x5wA20 SER 20 HB2 0.18 0.06 0.11 -0.04 3.95 4.26 1x5wA20 SER 20 HB3 0.01 -0.02 0.18 -0.04 3.93 4.07 1x5wA20 SER 21 H -0.04 0.31 -0.50 -0.55 8.46 7.68 1x5wA20 SER 21 HA 0.01 0.18 0.40 -0.75 4.49 4.32 1x5wA20 SER 21 HB2 0.01 0.00 0.23 -0.04 3.95 4.15 1x5wA20 SER 21 HB3 -0.00 0.22 -0.36 -0.04 3.93 3.75 1x5wA20 LYS 22 H 0.01 0.10 0.19 -0.55 8.42 8.18 1x5wA20 LYS 22 HA 0.03 0.27 0.93 -0.75 4.32 4.79 1x5wA20 LYS 22 HB2 0.02 0.07 0.00 -0.04 1.87 1.92 1x5wA20 LYS 22 HB3 0.02 -0.01 0.10 -0.04 1.79 1.85 1x5wA20 LYS 22 HG2 0.02 0.01 -0.12 -0.04 1.46 1.32 1x5wA20 LYS 22 HG3 0.02 0.02 0.08 -0.04 1.46 1.55 1x5wA20 LYS 22 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1x5wA20 LYS 22 HD3 0.01 0.03 -0.01 -0.04 1.68 1.68 1x5wA20 LYS 22 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 1x5wA20 LYS 22 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 1x5wA20 ALA 23 H 0.02 0.02 0.16 -0.55 8.40 8.05 1x5wA20 ALA 23 HA 0.02 0.18 0.47 -0.75 4.34 4.26 1x5wA20 ALA 23 HB3 0.01 0.04 0.09 -0.04 1.41 1.52 1x5wA20 ALA 24 H 0.02 0.03 -0.14 -0.55 8.40 7.76 1x5wA20 ALA 24 HA 0.03 0.14 0.31 -0.75 4.34 4.07 1x5wA20 ALA 24 HB3 0.03 0.02 -0.06 -0.04 1.41 1.36 1x5wA20 LEU 25 H 0.06 0.06 -0.53 -0.55 8.37 7.41 1x5wA20 LEU 25 HA 0.22 0.05 0.24 -0.75 4.35 4.10 1x5wA20 LEU 25 HB2 0.11 0.01 -0.05 -0.04 1.64 1.67 1x5wA20 LEU 25 HB3 0.07 0.12 0.01 -0.04 1.64 1.80 1x5wA20 LEU 25 HG 0.12 -0.01 -0.37 -0.04 1.64 1.33 1x5wA20 LEU 25 HD13 0.29 0.00 -0.16 -0.04 0.93 1.03 1x5wA20 LEU 25 HD23 0.08 0.07 -0.00 -0.04 0.89 1.00 1x5wA20 ARG 26 H 0.05 0.31 -0.40 -0.55 8.46 7.87 1x5wA20 ARG 26 HA 0.03 0.02 0.38 -0.75 4.34 4.02 1x5wA20 ARG 26 HB2 0.02 0.06 0.19 -0.04 1.90 2.14 1x5wA20 ARG 26 HB3 0.01 0.07 0.04 -0.04 1.80 1.88 1x5wA20 ARG 26 HG2 0.01 -0.01 0.07 -0.04 1.67 1.69 1x5wA20 ARG 26 HG3 0.01 -0.01 0.05 -0.04 1.67 1.69 1x5wA20 ARG 26 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1x5wA20 ARG 26 HD3 0.00 0.01 -0.04 -0.04 3.22 3.14 1x5wA20 ILE 27 H 0.03 0.37 -0.31 -0.55 8.25 7.79 1x5wA20 ILE 27 HA -0.01 0.06 0.46 -0.75 4.18 3.93 1x5wA20 ILE 27 HB 0.02 0.13 0.07 -0.04 1.89 2.07 1x5wA20 ILE 27 HG12 -0.00 -0.01 0.00 -0.04 1.49 1.44 1x5wA20 ILE 27 HG13 0.01 0.04 0.02 -0.04 1.21 1.25 1x5wA20 ILE 27 HG23 -0.01 -0.01 0.01 -0.04 0.93 0.88 1x5wA20 ILE 27 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 1x5wA20 HIS 28 H 0.07 0.34 -0.45 -0.55 8.41 7.83 1x5wA20 HIS 28 HA -0.19 0.10 0.59 -0.75 4.63 4.36 1x5wA20 HIS 28 HB2 -0.42 -0.04 -0.00 -0.04 3.26 2.77 1x5wA20 HIS 28 HB3 -0.13 0.12 0.16 -0.04 3.20 3.31 1x5wA20 HIS 28 HD2 -0.01 0.02 -0.10 -0.04 6.97 6.83 1x5wA20 HIS 28 HE1 -0.32 0.01 -0.06 -0.04 7.75 7.34 1x5wA20 GLU 29 H -0.05 0.53 0.00 -0.55 8.60 8.53 1x5wA20 GLU 29 HA -0.19 -0.05 0.34 -0.75 4.29 3.64 1x5wA20 GLU 29 HB2 -0.04 0.17 0.07 -0.04 2.09 2.26 1x5wA20 GLU 29 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 1x5wA20 GLU 29 HG2 0.05 -0.10 0.07 -0.04 2.34 2.31 1x5wA20 GLU 29 HG3 0.03 0.11 0.05 -0.04 2.34 2.49 1x5wA20 ARG 30 H -0.13 0.17 -0.84 -0.55 8.46 7.11 1x5wA20 ARG 30 HA -0.08 0.03 0.20 -0.75 4.34 3.74 1x5wA20 ARG 30 HB2 -0.10 0.20 -0.00 -0.04 1.90 1.95 1x5wA20 ARG 30 HB3 -0.09 -0.05 -0.08 -0.04 1.80 1.54 1x5wA20 ARG 30 HG2 -0.05 -0.05 -0.01 -0.04 1.67 1.52 1x5wA20 ARG 30 HG3 -0.05 -0.03 -0.02 -0.04 1.67 1.52 1x5wA20 ARG 30 HD2 -0.05 0.03 -0.02 -0.04 3.22 3.13 1x5wA20 ARG 30 HD3 -0.04 0.14 0.14 -0.04 3.22 3.41 1x5wA20 ILE 31 H -0.32 0.63 -0.28 -0.55 8.25 7.73 1x5wA20 ILE 31 HA -0.22 -0.03 0.32 -0.75 4.18 3.50 1x5wA20 ILE 31 HB -0.38 0.05 0.15 -0.04 1.89 1.67 1x5wA20 ILE 31 HG12 -0.31 0.00 -0.02 -0.04 1.49 1.12 1x5wA20 ILE 31 HG13 -0.19 -0.01 0.09 -0.04 1.21 1.06 1x5wA20 ILE 31 HG23 -1.09 -0.02 -0.15 -0.04 0.93 -0.36 1x5wA20 ILE 31 HD13 -0.13 -0.03 0.00 -0.04 0.88 0.68 1x5wA20 HIS 32 H -0.26 0.48 -0.54 -0.55 8.41 7.55 1x5wA20 HIS 32 HA -0.08 0.09 0.74 -0.75 4.63 4.62 1x5wA20 HIS 32 HB2 -0.10 0.07 0.24 -0.04 3.26 3.43 1x5wA20 HIS 32 HB3 -0.06 -0.04 0.09 -0.04 3.20 3.14 1x5wA20 HIS 32 HD2 -0.26 0.02 0.07 -0.04 6.97 6.76 1x5wA20 HIS 32 HE1 0.01 0.00 -0.11 -0.04 7.75 7.60 1x5wA20 CYS 33 H -0.05 0.45 0.10 -0.55 8.50 8.44 1x5wA20 CYS 33 HA -0.02 0.01 0.38 -0.75 4.58 4.20 1x5wA20 CYS 33 HB2 -0.03 0.20 -0.39 -0.04 2.97 2.71 1x5wA20 CYS 33 HB3 -0.05 -0.04 -0.16 -0.04 2.97 2.68 1x5wA20 THR 34 H -0.03 0.15 0.03 -0.55 8.28 7.88 1x5wA20 THR 34 HA -0.05 0.22 0.77 -0.75 4.39 4.58 1x5wA20 THR 34 HB -0.04 -0.02 0.19 -0.04 4.32 4.41 1x5wA20 THR 34 HG23 -0.06 0.02 -0.08 -0.04 1.22 1.06 1x5wA20 ASP 35 H -0.06 0.30 -0.18 -0.55 8.40 7.91 1x5wA20 ASP 35 HA -0.05 0.14 0.68 -0.75 4.63 4.65 1x5wA20 ASP 35 HB2 -0.05 -0.02 -0.07 -0.04 2.71 2.53 1x5wA20 ASP 35 HB3 -0.05 0.01 -0.06 -0.04 2.70 2.55 1x5wA20 ARG 36 H -0.07 0.10 0.03 -0.55 8.46 7.97 1x5wA20 ARG 36 HA -0.05 0.17 0.72 -0.75 4.34 4.43 1x5wA20 ARG 36 HB2 -0.06 0.02 -0.10 -0.04 1.90 1.72 1x5wA20 ARG 36 HB3 -0.02 0.10 -0.30 -0.04 1.80 1.53 1x5wA20 ARG 36 HG2 -0.06 -0.07 -0.16 -0.04 1.67 1.34 1x5wA20 ARG 36 HG3 -0.08 0.06 -0.21 -0.04 1.67 1.40 1x5wA20 ARG 36 HD2 -0.02 -0.13 -0.22 -0.04 3.22 2.81 1x5wA20 ARG 36 HD3 -0.03 0.11 -0.10 -0.04 3.22 3.17 1x5wA20 PRO 37 HA -0.23 0.08 0.36 -0.51 4.44 4.14 1x5wA20 PRO 37 HB2 -0.91 -0.00 -0.02 -0.04 2.28 1.31 1x5wA20 PRO 37 HB3 -0.29 0.01 0.09 -0.04 2.02 1.80 1x5wA20 PRO 37 HG2 -0.15 0.12 0.18 -0.04 2.03 2.13 1x5wA20 PRO 37 HG3 -0.11 0.02 0.16 -0.04 2.03 2.05 1x5wA20 PRO 37 HD2 -0.02 0.02 0.26 -0.04 3.68 3.91 1x5wA20 PRO 37 HD3 -0.08 0.21 0.24 -0.04 3.65 3.98 1x5wA20 PHE 38 H -0.04 0.22 -0.10 -0.55 8.34 7.86 1x5wA20 PHE 38 HA -0.02 0.16 0.91 -0.75 4.62 4.92 1x5wA20 PHE 38 HB2 -0.01 0.25 -0.01 -0.04 3.15 3.34 1x5wA20 PHE 38 HB3 0.01 -0.04 -0.01 -0.04 3.06 2.97 1x5wA20 PHE 38 HD2 -0.00 0.15 -0.19 -0.04 7.28 7.19 1x5wA20 PHE 38 HE2 -0.00 0.02 0.03 -0.04 7.38 7.39 1x5wA20 PHE 38 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28 1x5wA20 LYS 39 H 0.08 0.27 0.17 -0.55 8.42 8.38 1x5wA20 LYS 39 HA 0.02 -0.01 0.91 -0.75 4.32 4.49 1x5wA20 LYS 39 HB2 -0.03 0.05 -0.02 -0.04 1.87 1.84 1x5wA20 LYS 39 HB3 -0.03 0.03 -0.25 -0.04 1.79 1.49 1x5wA20 LYS 39 HG2 -0.02 -0.06 -0.03 -0.04 1.46 1.31 1x5wA20 LYS 39 HG3 -0.03 0.09 -0.24 -0.04 1.46 1.24 1x5wA20 LYS 39 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.56 1x5wA20 LYS 39 HD3 -0.05 0.03 -0.11 -0.04 1.68 1.51 1x5wA20 LYS 39 HE2 -0.05 0.06 -0.06 -0.04 2.99 2.89 1x5wA20 LYS 39 HE3 -0.04 -0.04 -0.05 -0.04 2.99 2.82 1x5wA20 CYS 40 H 0.03 0.49 0.24 -0.55 8.50 8.71 1x5wA20 CYS 40 HA -0.03 0.04 0.71 -0.75 4.58 4.55 1x5wA20 CYS 40 HB2 0.08 0.06 0.20 -0.04 2.97 3.26 1x5wA20 CYS 40 HB3 0.08 0.06 0.24 -0.04 2.97 3.31 1x5wA20 ASN 41 H -0.30 0.07 0.24 -0.55 8.53 8.00 1x5wA20 ASN 41 HA -0.10 0.23 0.72 -0.75 4.76 4.85 1x5wA20 ASN 41 HB2 -0.20 0.03 0.08 -0.04 2.88 2.74 1x5wA20 ASN 41 HB3 -0.52 -0.02 0.09 -0.04 2.79 2.29 1x5wA20 ASN 41 HD21 -0.20 -0.01 -0.03 -0.04 7.03 6.75 1x5wA20 ASN 41 HD22 -0.05 -0.01 -0.00 -0.04 7.74 7.63 1x5wA20 TYR 42 H -0.40 -0.07 0.10 -0.55 8.29 7.37 1x5wA20 TYR 42 HA -0.03 0.15 0.58 -0.75 4.56 4.51 1x5wA20 TYR 42 HB2 -0.57 -0.10 0.16 -0.04 3.06 2.51 1x5wA20 TYR 42 HB3 -0.01 0.04 0.04 -0.04 2.98 3.01 1x5wA20 TYR 42 HD2 -0.79 0.01 0.04 -0.04 7.15 6.38 1x5wA20 TYR 42 HE2 -0.07 0.05 0.05 -0.04 6.85 6.84 1x5wA20 CYS 43 H 0.17 -0.01 0.02 -0.55 8.50 8.13 1x5wA20 CYS 43 HA 0.12 0.29 0.85 -0.75 4.58 5.09 1x5wA20 CYS 43 HB2 0.12 -0.02 0.08 -0.04 2.97 3.11 1x5wA20 CYS 43 HB3 0.24 0.05 -0.07 -0.04 2.97 3.15 1x5wA20 SER 44 H 0.08 0.15 0.05 -0.55 8.46 8.19 1x5wA20 SER 44 HA 0.01 0.23 0.46 -0.75 4.49 4.44 1x5wA20 SER 44 HB2 0.03 -0.04 0.15 -0.04 3.95 4.05 1x5wA20 SER 44 HB3 -0.02 0.01 0.23 -0.04 3.93 4.11 1x5wA20 PHE 45 H 0.13 0.43 -0.82 -0.55 8.34 7.51 1x5wA20 PHE 45 HA -0.10 0.18 0.89 -0.75 4.62 4.83 1x5wA20 PHE 45 HB2 -0.13 -0.01 -0.08 -0.04 3.15 2.89 1x5wA20 PHE 45 HB3 -0.36 -0.04 0.06 -0.04 3.06 2.68 1x5wA20 PHE 45 HD2 -0.28 -0.02 -0.22 -0.04 7.28 6.72 1x5wA20 PHE 45 HE2 -0.01 -0.03 -0.16 -0.04 7.38 7.14 1x5wA20 PHE 45 HZ 0.07 -0.02 -0.14 -0.04 7.32 7.18 1x5wA20 ASP 46 H -0.46 0.29 0.18 -0.55 8.40 7.87 1x5wA20 ASP 46 HA -0.07 0.07 0.89 -0.75 4.63 4.77 1x5wA20 ASP 46 HB2 -0.05 0.35 0.16 -0.04 2.71 3.12 1x5wA20 ASP 46 HB3 -0.07 -0.05 -0.09 -0.04 2.70 2.45 1x5wA20 THR 47 H -0.00 0.41 0.17 -0.55 8.28 8.31 1x5wA20 THR 47 HA -0.12 0.16 0.94 -0.75 4.39 4.61 1x5wA20 THR 47 HB -0.11 0.04 -0.13 -0.04 4.32 4.09 1x5wA20 THR 47 HG23 0.10 -0.01 -0.04 -0.04 1.22 1.23 1x5wA20 LYS 48 H -0.00 0.14 0.17 -0.55 8.42 8.17 1x5wA20 LYS 48 HA 0.06 0.08 0.48 -0.75 4.32 4.19 1x5wA20 LYS 48 HB2 0.01 0.02 0.16 -0.04 1.87 2.02 1x5wA20 LYS 48 HB3 0.04 -0.04 0.07 -0.04 1.79 1.82 1x5wA20 LYS 48 HG2 0.05 0.00 0.08 -0.04 1.46 1.55 1x5wA20 LYS 48 HG3 0.01 0.07 0.10 -0.04 1.46 1.59 1x5wA20 LYS 48 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1x5wA20 LYS 48 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.62 1x5wA20 LYS 48 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1x5wA20 LYS 48 HE3 -0.00 0.05 0.03 -0.04 2.99 3.03 1x5wA20 GLN 49 H 0.06 -0.02 -0.15 -0.55 8.47 7.81 1x5wA20 GLN 49 HA 0.10 0.26 0.77 -0.75 4.36 4.75 1x5wA20 GLN 49 HB2 0.02 -0.04 0.08 -0.04 2.15 2.16 1x5wA20 GLN 49 HB3 -0.03 -0.14 -0.01 -0.04 2.02 1.81 1x5wA20 GLN 49 HG2 0.03 0.09 0.04 -0.04 2.40 2.52 1x5wA20 GLN 49 HG3 0.03 0.00 -0.04 -0.04 2.39 2.34 1x5wA20 GLN 49 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 1x5wA20 GLN 49 HE22 0.01 0.04 0.01 -0.04 7.69 7.71 1x5wA20 PRO 50 HA -1.17 0.16 0.41 -0.51 4.44 3.33 1x5wA20 PRO 50 HB2 -0.52 0.05 -0.01 -0.04 2.28 1.76 1x5wA20 PRO 50 HB3 -1.97 0.12 0.09 -0.04 2.02 0.21 1x5wA20 PRO 50 HG2 -0.23 -0.09 0.16 -0.04 2.03 1.82 1x5wA20 PRO 50 HG3 -0.23 0.13 0.11 -0.04 2.03 1.99 1x5wA20 PRO 50 HD2 -0.10 0.05 0.25 -0.04 3.68 3.84 1x5wA20 PRO 50 HD3 -0.03 0.29 0.24 -0.04 3.65 4.11 1x5wA20 SER 51 H -0.18 0.18 -0.01 -0.55 8.46 7.90 1x5wA20 SER 51 HA -0.07 0.10 0.34 -0.75 4.49 4.11 1x5wA20 SER 51 HB2 -0.06 0.05 0.13 -0.04 3.95 4.03 1x5wA20 SER 51 HB3 -0.02 -0.07 0.07 -0.04 3.93 3.87 1x5wA20 ASN 52 H -0.01 0.09 -0.21 -0.55 8.53 7.85 1x5wA20 ASN 52 HA 0.08 0.05 0.28 -0.75 4.76 4.41 1x5wA20 ASN 52 HB2 0.05 0.01 -0.01 -0.04 2.88 2.88 1x5wA20 ASN 52 HB3 0.16 0.07 -0.11 -0.04 2.79 2.86 1x5wA20 ASN 52 HD21 0.03 -0.07 0.01 -0.04 7.03 6.95 1x5wA20 ASN 52 HD22 0.04 0.06 0.01 -0.04 7.74 7.80 1x5wA20 LEU 53 H 0.04 0.25 -0.47 -0.55 8.37 7.64 1x5wA20 LEU 53 HA 0.29 -0.01 0.31 -0.75 4.35 4.18 1x5wA20 LEU 53 HB2 0.13 -0.03 0.01 -0.04 1.64 1.71 1x5wA20 LEU 53 HB3 -0.02 0.23 0.16 -0.04 1.64 1.96 1x5wA20 LEU 53 HG 0.09 -0.00 -0.32 -0.04 1.64 1.36 1x5wA20 LEU 53 HD13 0.15 -0.03 -0.16 -0.04 0.93 0.85 1x5wA20 LEU 53 HD23 0.13 -0.01 -0.12 -0.04 0.89 0.85 1x5wA20 SER 54 H -0.00 0.61 0.01 -0.55 8.46 8.53 1x5wA20 SER 54 HA 0.05 0.02 0.41 -0.75 4.49 4.22 1x5wA20 SER 54 HB2 -0.04 0.03 0.12 -0.04 3.95 4.02 1x5wA20 SER 54 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 1x5wA20 LYS 55 H 0.05 0.60 -0.12 -0.55 8.42 8.39 1x5wA20 LYS 55 HA 0.02 0.02 0.38 -0.75 4.32 3.99 1x5wA20 LYS 55 HB2 0.07 0.13 0.05 -0.04 1.87 2.08 1x5wA20 LYS 55 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 1x5wA20 LYS 55 HG2 0.03 0.14 -0.10 -0.04 1.46 1.48 1x5wA20 LYS 55 HG3 0.03 -0.06 -0.09 -0.04 1.46 1.30 1x5wA20 LYS 55 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.58 1x5wA20 LYS 55 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1x5wA20 LYS 55 HE2 0.01 -0.07 -0.24 -0.04 2.99 2.65 1x5wA20 LYS 55 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.86 1x5wA20 HIS 56 H 0.17 0.48 -0.33 -0.55 8.41 8.19 1x5wA20 HIS 56 HA 0.04 0.00 0.49 -0.75 4.63 4.41 1x5wA20 HIS 56 HB2 -0.32 -0.04 0.04 -0.04 3.26 2.90 1x5wA20 HIS 56 HB3 -0.09 0.17 0.15 -0.04 3.20 3.38 1x5wA20 HIS 56 HD2 0.06 0.08 -0.39 -0.04 6.97 6.67 1x5wA20 HIS 56 HE1 -0.77 -0.01 -0.04 -0.04 7.75 6.89 1x5wA20 MET 57 H 0.18 0.50 -0.17 -0.55 8.47 8.43 1x5wA20 MET 57 HA 0.34 -0.06 0.41 -0.75 4.52 4.46 1x5wA20 MET 57 HB2 0.11 0.22 0.25 -0.04 2.15 2.69 1x5wA20 MET 57 HB3 0.14 0.02 0.01 -0.04 2.03 2.17 1x5wA20 MET 57 HG2 0.19 0.04 0.04 -0.04 2.63 2.86 1x5wA20 MET 57 HG3 0.09 -0.05 -0.01 -0.04 2.56 2.55 1x5wA20 MET 57 HE3 0.06 -0.05 0.10 -0.04 2.10 2.16 1x5wA20 LYS 58 H 0.06 0.33 -0.21 -0.55 8.42 8.05 1x5wA20 LYS 58 HA 0.03 0.22 0.33 -0.75 4.32 4.15 1x5wA20 LYS 58 HB2 0.00 0.02 0.05 -0.04 1.87 1.90 1x5wA20 LYS 58 HB3 -0.02 -0.03 -0.06 -0.04 1.79 1.65 1x5wA20 LYS 58 HG2 0.03 0.09 -0.02 -0.04 1.46 1.52 1x5wA20 LYS 58 HG3 0.03 0.00 -0.02 -0.04 1.46 1.44 1x5wA20 LYS 58 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1x5wA20 LYS 58 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1x5wA20 LYS 58 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1x5wA20 LYS 58 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1x5wA20 LYS 59 H -0.05 0.38 -0.19 -0.55 8.42 8.01 1x5wA20 LYS 59 HA -0.21 -0.02 0.34 -0.75 4.32 3.69 1x5wA20 LYS 59 HB2 -0.17 0.12 0.15 -0.04 1.87 1.93 1x5wA20 LYS 59 HB3 -0.26 -0.08 0.23 -0.04 1.79 1.64 1x5wA20 LYS 59 HG2 -1.44 -0.02 -0.18 -0.04 1.46 -0.22 1x5wA20 LYS 59 HG3 -0.49 -0.01 -0.02 -0.04 1.46 0.90 1x5wA20 LYS 59 HD2 -0.29 -0.03 -0.04 -0.04 1.69 1.29 1x5wA20 LYS 59 HD3 -0.16 0.00 -0.04 -0.04 1.68 1.44 1x5wA20 LYS 59 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 1x5wA20 LYS 59 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.87 1x5wA20 PHE 60 H -0.16 0.43 -0.16 -0.55 8.34 7.89 1x5wA20 PHE 60 HA -0.25 0.13 0.74 -0.75 4.62 4.49 1x5wA20 PHE 60 HB2 -0.74 0.02 0.15 -0.04 3.15 2.54 1x5wA20 PHE 60 HB3 -0.54 -0.02 0.00 -0.04 3.06 2.46 1x5wA20 PHE 60 HD2 -0.62 0.10 0.05 -0.04 7.28 6.77 1x5wA20 PHE 60 HE2 -0.12 -0.02 -0.02 -0.04 7.38 7.18 1x5wA20 PHE 60 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.20 1x5wA20 HIS 61 H -0.04 0.20 -0.01 -0.55 8.41 8.01 1x5wA20 HIS 61 HA -0.09 0.04 0.48 -0.75 4.63 4.32 1x5wA20 HIS 61 HB2 0.11 0.22 0.31 -0.04 3.26 3.86 1x5wA20 HIS 61 HB3 -0.31 -0.04 0.16 -0.04 3.20 2.96 1x5wA20 HIS 61 HD2 -0.40 0.05 -0.01 -0.04 6.97 6.57 1x5wA20 HIS 61 HE1 0.27 -0.07 0.00 -0.04 7.75 7.91 1x5wA20 GLY 62 H -0.05 0.46 -0.75 -0.55 8.43 7.54 1x5wA20 GLY 62 HA2 0.01 -0.03 0.50 -0.51 4.01 3.98 1x5wA20 GLY 62 HA3 -0.04 0.07 0.30 -0.51 4.01 3.84 1x5wA20 ASP 63 H -0.03 0.16 -0.01 -0.55 8.40 7.96 1x5wA20 ASP 63 HA -0.01 0.14 0.66 -0.75 4.63 4.66 1x5wA20 ASP 63 HB2 -0.02 -0.01 0.09 -0.04 2.71 2.72 1x5wA20 ASP 63 HB3 -0.03 0.00 0.23 -0.04 2.70 2.86 1x5wA20 MET 64 H -0.00 0.48 -0.25 -0.55 8.47 8.15 1x5wA20 MET 64 HA -0.04 0.14 0.81 -0.75 4.52 4.68 1x5wA20 MET 64 HB2 -0.06 0.19 -0.01 -0.04 2.15 2.23 1x5wA20 MET 64 HB3 -0.16 -0.05 0.10 -0.04 2.03 1.87 1x5wA20 MET 64 HG2 -0.07 0.03 -0.55 -0.04 2.63 2.01 1x5wA20 MET 64 HG3 -0.14 -0.06 -0.09 -0.04 2.56 2.23 1x5wA20 MET 64 HE3 -0.22 -0.02 -0.01 -0.04 2.10 1.81 1x5wA20 SER 65 H -0.00 0.30 -0.01 -0.55 8.46 8.21 1x5wA20 SER 65 HA 0.02 0.04 0.44 -0.75 4.49 4.24 1x5wA20 SER 65 HB2 0.03 0.18 -0.03 -0.04 3.95 4.09 1x5wA20 SER 65 HB3 0.02 -0.02 -0.19 -0.04 3.93 3.69 1x5wA20 GLY 66 H 0.02 0.12 0.05 -0.55 8.43 8.08 1x5wA20 GLY 66 HA2 0.01 0.16 0.77 -0.51 4.01 4.44 1x5wA20 GLY 66 HA3 0.01 0.01 0.39 -0.51 4.01 3.91 1x5wA20 PRO 67 HA 0.01 0.05 0.47 -0.51 4.44 4.45 1x5wA20 PRO 67 HB2 0.01 0.03 -0.04 -0.04 2.28 2.24 1x5wA20 PRO 67 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 1x5wA20 PRO 67 HG2 0.01 0.04 0.14 -0.04 2.03 2.17 1x5wA20 PRO 67 HG3 0.01 0.04 0.09 -0.04 2.03 2.14 1x5wA20 PRO 67 HD2 0.01 0.02 0.24 -0.04 3.68 3.91 1x5wA20 PRO 67 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 1x5wA20 SER 68 H 0.01 0.19 0.20 -0.55 8.46 8.31 1x5wA20 SER 68 HA 0.01 0.17 0.89 -0.75 4.49 4.80 1x5wA20 SER 68 HB2 0.01 -0.01 -0.07 -0.04 3.95 3.83 1x5wA20 SER 68 HB3 0.01 0.09 -0.17 -0.04 3.93 3.82 1x5wA20 SER 69 H 0.01 0.27 0.11 -0.55 8.46 8.31 1x5wA20 SER 69 HA 0.00 0.13 0.91 -0.75 4.49 4.78 1x5wA20 SER 69 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 1x5wA20 SER 69 HB3 0.00 0.01 -0.04 -0.04 3.93 3.87 1x5wA20 GLY 70 H 0.00 0.15 0.03 -0.55 8.43 8.07 1x5wA20 GLY 70 HA2 0.00 0.04 0.19 -0.51 4.01 3.74 1x5wA20 GLY 70 HA3 0.00 0.18 0.43 -0.51 4.01 4.11