============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 18 1.040 -3.264 -5.828 0.273 -99.200 -91.000 TRP6 18 1.020 -1.121 -5.000 -0.264 -99.200 -91.000 PHE 35 1.000 -7.758 3.203 5.052 -99.200 -91.000 HIS 39 0.900 0.870 10.431 7.557 -99.200 -91.000 HIS 44 0.900 -5.241 -0.696 5.743 -99.200 -91.000 HIS 49 0.900 -3.719 -4.885 3.282 -99.200 -91.000 HIS 58 0.900 9.182 -8.593 2.036 -99.200 -91.000 TYR 61 0.840 -1.271 -10.372 -2.978 -99.200 -91.000 TRP 62 1.040 -4.753 -1.039 -5.922 -99.200 -91.000 TRP6 62 1.020 -4.924 -0.512 -3.629 -99.200 -91.000 PHE 72 1.000 7.582 -4.208 -5.405 -99.200 -91.000 TYR 76 0.840 13.822 0.534 -0.220 -99.200 -91.000 HIS 81 0.900 3.995 -0.722 -7.609 -99.200 -91.000 HIS 85 0.900 -0.502 0.238 -7.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ej4A12 GLY 1 HA2 0.00 -0.12 0.23 -0.51 4.01 3.61 2ej4A12 GLY 1 HA3 0.00 -0.01 0.16 -0.51 4.01 3.65 2ej4A12 SER 2 H 0.00 0.04 0.07 -0.55 8.46 8.03 2ej4A12 SER 2 HA 0.00 0.15 0.52 -0.75 4.49 4.40 2ej4A12 SER 2 HB2 0.00 0.02 0.06 -0.04 3.95 4.00 2ej4A12 SER 2 HB3 0.00 0.01 0.07 -0.04 3.93 3.98 2ej4A12 SER 3 H 0.00 0.16 0.05 -0.55 8.46 8.12 2ej4A12 SER 3 HA 0.00 0.19 0.76 -0.75 4.49 4.69 2ej4A12 SER 3 HB2 0.00 0.05 0.06 -0.04 3.95 4.02 2ej4A12 SER 3 HB3 0.00 -0.01 0.21 -0.04 3.93 4.09 2ej4A12 GLY 4 H 0.00 0.28 -0.38 -0.55 8.43 7.79 2ej4A12 GLY 4 HA2 0.00 0.03 0.26 -0.51 4.01 3.79 2ej4A12 GLY 4 HA3 0.00 0.12 0.51 -0.51 4.01 4.13 2ej4A12 SER 5 H 0.00 0.18 0.01 -0.55 8.46 8.11 2ej4A12 SER 5 HA 0.00 0.22 0.95 -0.75 4.49 4.91 2ej4A12 SER 5 HB2 0.00 -0.04 -0.09 -0.04 3.95 3.78 2ej4A12 SER 5 HB3 0.00 0.01 0.19 -0.04 3.93 4.09 2ej4A12 SER 6 H 0.00 0.24 0.04 -0.55 8.46 8.20 2ej4A12 SER 6 HA 0.00 0.18 0.88 -0.75 4.49 4.80 2ej4A12 SER 6 HB2 0.00 0.05 -0.02 -0.04 3.95 3.94 2ej4A12 SER 6 HB3 0.00 0.01 -0.06 -0.04 3.93 3.84 2ej4A12 GLY 7 H 0.00 0.10 0.05 -0.55 8.43 8.04 2ej4A12 GLY 7 HA2 0.00 0.22 0.89 -0.51 4.01 4.62 2ej4A12 GLY 7 HA3 0.00 -0.07 0.38 -0.51 4.01 3.82 2ej4A12 GLN 8 H 0.00 0.03 0.13 -0.55 8.47 8.09 2ej4A12 GLN 8 HA 0.01 0.11 0.46 -0.75 4.36 4.18 2ej4A12 GLN 8 HB2 0.01 0.10 0.10 -0.04 2.15 2.32 2ej4A12 GLN 8 HB3 0.01 -0.06 0.13 -0.04 2.02 2.06 2ej4A12 GLN 8 HG2 0.01 0.00 -0.13 -0.04 2.40 2.24 2ej4A12 GLN 8 HG3 0.01 0.03 -0.04 -0.04 2.39 2.35 2ej4A12 GLN 8 HE21 0.01 0.02 0.00 -0.04 6.97 6.95 2ej4A12 GLN 8 HE22 0.00 0.00 0.04 -0.04 7.69 7.69 2ej4A12 PRO 9 HA 0.01 0.02 0.43 -0.51 4.44 4.39 2ej4A12 PRO 9 HB2 0.01 0.12 0.03 -0.04 2.28 2.39 2ej4A12 PRO 9 HB3 0.01 0.00 0.12 -0.04 2.02 2.11 2ej4A12 PRO 9 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 2ej4A12 PRO 9 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 2ej4A12 PRO 9 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 2ej4A12 PRO 9 HD3 0.01 0.16 0.22 -0.04 3.65 3.99 2ej4A12 ILE 10 H 0.01 0.04 0.15 -0.55 8.25 7.90 2ej4A12 ILE 10 HA 0.01 0.00 0.34 -0.75 4.18 3.78 2ej4A12 ILE 10 HB 0.01 -0.04 0.15 -0.04 1.89 1.96 2ej4A12 ILE 10 HG12 0.01 -0.05 0.13 -0.04 1.49 1.54 2ej4A12 ILE 10 HG13 0.01 -0.02 0.07 -0.04 1.21 1.23 2ej4A12 ILE 10 HG23 0.01 0.06 -0.18 -0.04 0.93 0.78 2ej4A12 ILE 10 HD13 0.01 0.03 0.03 -0.04 0.88 0.91 2ej4A12 LYS 11 H 0.01 0.05 0.18 -0.55 8.42 8.12 2ej4A12 LYS 11 HA 0.02 0.22 0.91 -0.75 4.32 4.72 2ej4A12 LYS 11 HB2 0.03 -0.03 0.24 -0.04 1.87 2.07 2ej4A12 LYS 11 HB3 0.02 0.04 0.07 -0.04 1.79 1.87 2ej4A12 LYS 11 HG2 0.02 -0.08 0.08 -0.04 1.46 1.44 2ej4A12 LYS 11 HG3 0.02 0.09 -0.14 -0.04 1.46 1.39 2ej4A12 LYS 11 HD2 0.03 -0.06 0.05 -0.04 1.69 1.67 2ej4A12 LYS 11 HD3 0.03 0.11 0.12 -0.04 1.68 1.90 2ej4A12 LYS 11 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 2ej4A12 LYS 11 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2ej4A12 GLN 12 H 0.03 0.11 0.18 -0.55 8.47 8.24 2ej4A12 GLN 12 HA 0.02 0.21 0.81 -0.75 4.36 4.65 2ej4A12 GLN 12 HB2 0.04 -0.03 0.03 -0.04 2.15 2.14 2ej4A12 GLN 12 HB3 0.03 0.06 0.02 -0.04 2.02 2.09 2ej4A12 GLN 12 HG2 0.04 -0.02 0.05 -0.04 2.40 2.43 2ej4A12 GLN 12 HG3 0.04 0.03 -0.03 -0.04 2.39 2.39 2ej4A12 GLN 12 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 2ej4A12 GLN 12 HE22 0.03 0.04 0.03 -0.04 7.69 7.74 2ej4A12 GLU 13 H 0.03 0.17 0.07 -0.55 8.60 8.32 2ej4A12 GLU 13 HA 0.04 0.33 0.98 -0.75 4.29 4.89 2ej4A12 GLU 13 HB2 -0.00 0.01 0.08 -0.04 2.09 2.14 2ej4A12 GLU 13 HB3 -0.00 0.02 -0.03 -0.04 1.99 1.93 2ej4A12 GLU 13 HG2 0.01 -0.02 -0.10 -0.04 2.34 2.20 2ej4A12 GLU 13 HG3 0.01 -0.00 0.11 -0.04 2.34 2.42 2ej4A12 LEU 14 H 0.11 0.41 0.08 -0.55 8.37 8.43 2ej4A12 LEU 14 HA 0.13 0.06 0.43 -0.75 4.35 4.21 2ej4A12 LEU 14 HB2 0.30 -0.12 0.03 -0.04 1.64 1.80 2ej4A12 LEU 14 HB3 0.18 0.08 -0.02 -0.04 1.64 1.83 2ej4A12 LEU 14 HG 0.10 -0.01 -0.07 -0.04 1.64 1.62 2ej4A12 LEU 14 HD13 0.11 0.02 -0.35 -0.04 0.93 0.67 2ej4A12 LEU 14 HD23 0.08 0.01 -0.03 -0.04 0.89 0.91 2ej4A12 SER 15 H 0.14 0.18 0.22 -0.55 8.46 8.46 2ej4A12 SER 15 HA 0.07 0.33 0.88 -0.75 4.49 5.01 2ej4A12 SER 15 HB2 0.03 -0.08 0.08 -0.04 3.95 3.94 2ej4A12 SER 15 HB3 -0.00 0.07 0.12 -0.04 3.93 4.07 2ej4A12 CYS 16 H 0.25 0.17 -0.03 -0.55 8.50 8.34 2ej4A12 CYS 16 HA 0.56 0.11 0.47 -0.75 4.58 4.97 2ej4A12 CYS 16 HB2 0.30 0.02 0.01 -0.04 2.97 3.26 2ej4A12 CYS 16 HB3 0.23 0.01 0.08 -0.04 2.97 3.26 2ej4A12 LYS 17 H -0.37 0.34 0.19 -0.55 8.42 8.02 2ej4A12 LYS 17 HA -0.44 0.05 0.44 -0.75 4.32 3.61 2ej4A12 LYS 17 HB2 -2.21 -0.00 0.24 -0.04 1.87 -0.14 2ej4A12 LYS 17 HB3 -0.91 -0.04 0.21 -0.04 1.79 1.01 2ej4A12 LYS 17 HG2 -0.18 0.19 0.05 -0.04 1.46 1.48 2ej4A12 LYS 17 HG3 -0.20 0.03 0.09 -0.04 1.46 1.34 2ej4A12 LYS 17 HD2 -0.26 -0.01 0.02 -0.04 1.69 1.39 2ej4A12 LYS 17 HD3 -0.18 -0.04 -0.10 -0.04 1.68 1.31 2ej4A12 LYS 17 HE2 -0.07 0.01 0.03 -0.04 2.99 2.92 2ej4A12 LYS 17 HE3 -0.08 0.01 -0.00 -0.04 2.99 2.88 2ej4A12 TRP 18 H 0.06 0.56 -0.44 -0.55 7.97 7.60 2ej4A12 TRP 18 HA 0.11 0.43 0.77 -0.75 4.62 5.17 2ej4A12 TRP 18 HB2 0.46 -0.07 -0.02 -0.04 3.23 3.57 2ej4A12 TRP 18 HB3 0.13 -0.03 0.15 -0.04 3.23 3.44 2ej4A12 TRP 18 HD1 -0.48 -0.11 -0.10 -0.04 7.22 6.49 2ej4A12 TRP 18 HE1 -0.23 0.02 -0.07 -0.04 10.20 9.88 2ej4A12 TRP 18 HE3 0.47 -0.07 0.00 -0.04 7.59 7.96 2ej4A12 TRP 18 HZ2 0.27 0.13 -0.00 -0.04 7.44 7.79 2ej4A12 TRP 18 HZ3 0.15 -0.05 -0.01 -0.04 7.13 7.18 2ej4A12 TRP 18 HH2 0.17 0.14 0.07 -0.04 7.19 7.53 2ej4A12 ILE 19 H -0.27 0.23 -0.23 -0.55 8.25 7.43 2ej4A12 ILE 19 HA -0.07 0.12 0.70 -0.75 4.18 4.18 2ej4A12 ILE 19 HB -0.12 0.00 0.04 -0.04 1.89 1.78 2ej4A12 ILE 19 HG12 -0.12 0.10 -0.27 -0.04 1.49 1.16 2ej4A12 ILE 19 HG13 -0.19 -0.28 -0.28 -0.04 1.21 0.42 2ej4A12 ILE 19 HG23 -0.06 0.10 -0.18 -0.04 0.93 0.74 2ej4A12 ILE 19 HD13 -0.23 0.02 -0.17 -0.04 0.88 0.45 2ej4A12 ASP 20 H -0.00 0.18 0.09 -0.55 8.40 8.12 2ej4A12 ASP 20 HA -0.76 0.06 0.24 -0.75 4.63 3.42 2ej4A12 ASP 20 HB2 0.11 0.03 0.11 -0.04 2.71 2.92 2ej4A12 ASP 20 HB3 -0.08 -0.01 0.04 -0.04 2.70 2.61 2ej4A12 GLU 21 H -0.37 0.22 0.14 -0.55 8.60 8.04 2ej4A12 GLU 21 HA -0.11 0.17 0.85 -0.75 4.29 4.44 2ej4A12 GLU 21 HB2 0.06 0.13 -0.07 -0.04 2.09 2.16 2ej4A12 GLU 21 HB3 -0.16 0.01 0.00 -0.04 1.99 1.80 2ej4A12 GLU 21 HG2 0.01 0.04 -0.30 -0.04 2.34 2.06 2ej4A12 GLU 21 HG3 0.05 -0.04 0.06 -0.04 2.34 2.36 2ej4A12 ALA 22 H -0.02 0.16 0.12 -0.55 8.40 8.11 2ej4A12 ALA 22 HA -0.01 0.03 0.27 -0.75 4.34 3.88 2ej4A12 ALA 22 HB3 0.00 0.01 -0.00 -0.04 1.41 1.38 2ej4A12 GLN 23 H -0.03 -0.08 -0.70 -0.55 8.47 7.11 2ej4A12 GLN 23 HA -0.00 0.07 0.36 -0.75 4.36 4.03 2ej4A12 GLN 23 HB2 0.01 -0.09 -0.04 -0.04 2.15 1.99 2ej4A12 GLN 23 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.92 2ej4A12 GLN 23 HG2 -0.02 0.02 -0.05 -0.04 2.40 2.32 2ej4A12 GLN 23 HG3 -0.01 0.01 -0.07 -0.04 2.39 2.29 2ej4A12 GLN 23 HE21 -0.02 -0.13 -0.07 -0.04 6.97 6.71 2ej4A12 GLN 23 HE22 -0.06 0.26 -0.30 -0.04 7.69 7.55 2ej4A12 LEU 24 H 0.01 0.11 0.14 -0.55 8.37 8.09 2ej4A12 LEU 24 HA 0.01 0.06 0.32 -0.75 4.35 3.98 2ej4A12 LEU 24 HB2 0.01 -0.04 0.15 -0.04 1.64 1.72 2ej4A12 LEU 24 HB3 0.01 0.02 -0.06 -0.04 1.64 1.56 2ej4A12 LEU 24 HG 0.01 0.03 0.09 -0.04 1.64 1.72 2ej4A12 LEU 24 HD13 0.01 -0.00 0.05 -0.04 0.93 0.95 2ej4A12 LEU 24 HD23 0.01 -0.00 0.00 -0.04 0.89 0.85 2ej4A12 SER 25 H 0.01 -0.04 -0.48 -0.55 8.46 7.40 2ej4A12 SER 25 HA 0.00 0.13 0.76 -0.75 4.49 4.63 2ej4A12 SER 25 HB2 0.00 -0.02 -0.09 -0.04 3.95 3.80 2ej4A12 SER 25 HB3 0.00 0.04 0.00 -0.04 3.93 3.94 2ej4A12 ARG 26 H -0.00 0.19 0.15 -0.55 8.46 8.24 2ej4A12 ARG 26 HA -0.01 0.10 0.43 -0.75 4.34 4.11 2ej4A12 ARG 26 HB2 -0.00 0.03 -0.07 -0.04 1.90 1.82 2ej4A12 ARG 26 HB3 -0.00 -0.02 -0.03 -0.04 1.80 1.71 2ej4A12 ARG 26 HG2 -0.01 0.18 -0.23 -0.04 1.67 1.58 2ej4A12 ARG 26 HG3 -0.00 0.07 -0.20 -0.04 1.67 1.49 2ej4A12 ARG 26 HD2 -0.00 0.03 0.02 -0.04 3.22 3.23 2ej4A12 ARG 26 HD3 -0.01 -0.27 0.09 -0.04 3.22 2.99 2ej4A12 PRO 27 HA -0.01 0.05 0.31 -0.51 4.44 4.28 2ej4A12 PRO 27 HB2 -0.01 0.10 -0.05 -0.04 2.28 2.27 2ej4A12 PRO 27 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2ej4A12 PRO 27 HG2 -0.01 0.05 -0.08 -0.04 2.03 1.95 2ej4A12 PRO 27 HG3 -0.01 0.03 0.04 -0.04 2.03 2.04 2ej4A12 PRO 27 HD2 -0.01 0.11 0.26 -0.04 3.68 4.00 2ej4A12 PRO 27 HD3 -0.01 0.07 0.18 -0.04 3.65 3.85 2ej4A12 LYS 28 H -0.01 0.08 0.09 -0.55 8.42 8.02 2ej4A12 LYS 28 HA -0.02 0.01 0.32 -0.75 4.32 3.87 2ej4A12 LYS 28 HB2 -0.02 -0.06 0.18 -0.04 1.87 1.94 2ej4A12 LYS 28 HB3 -0.04 0.22 0.05 -0.04 1.79 1.98 2ej4A12 LYS 28 HG2 -0.04 -0.04 0.06 -0.04 1.46 1.39 2ej4A12 LYS 28 HG3 -0.01 -0.09 0.14 -0.04 1.46 1.45 2ej4A12 LYS 28 HD2 0.01 0.07 0.10 -0.04 1.69 1.82 2ej4A12 LYS 28 HD3 0.02 0.00 0.16 -0.04 1.68 1.82 2ej4A12 LYS 28 HE2 0.00 -0.08 0.09 -0.04 2.99 2.96 2ej4A12 LYS 28 HE3 0.00 -0.00 0.08 -0.04 2.99 3.02 2ej4A12 LYS 29 H -0.02 0.09 0.16 -0.55 8.42 8.10 2ej4A12 LYS 29 HA -0.03 0.08 0.44 -0.75 4.32 4.06 2ej4A12 LYS 29 HB2 -0.01 -0.07 0.07 -0.04 1.87 1.82 2ej4A12 LYS 29 HB3 -0.01 0.04 0.01 -0.04 1.79 1.79 2ej4A12 LYS 29 HG2 -0.00 0.09 -0.16 -0.04 1.46 1.34 2ej4A12 LYS 29 HG3 -0.00 -0.09 -0.09 -0.04 1.46 1.24 2ej4A12 LYS 29 HD2 0.02 -0.06 -0.13 -0.04 1.69 1.47 2ej4A12 LYS 29 HD3 0.01 0.09 -0.15 -0.04 1.68 1.59 2ej4A12 LYS 29 HE2 -0.00 0.01 -0.13 -0.04 2.99 2.83 2ej4A12 LYS 29 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.85 2ej4A12 SER 30 H -0.03 0.14 0.08 -0.55 8.46 8.10 2ej4A12 SER 30 HA -0.06 0.17 0.67 -0.75 4.49 4.52 2ej4A12 SER 30 HB2 -0.08 -0.12 -0.07 -0.04 3.95 3.65 2ej4A12 SER 30 HB3 -0.15 0.02 -0.06 -0.04 3.93 3.70 2ej4A12 CYS 31 H 0.07 0.32 -0.12 -0.55 8.50 8.22 2ej4A12 CYS 31 HA 0.18 0.03 0.31 -0.75 4.58 4.34 2ej4A12 CYS 31 HB2 0.49 0.13 0.21 -0.04 2.97 3.76 2ej4A12 CYS 31 HB3 0.29 -0.08 0.20 -0.04 2.97 3.34 2ej4A12 ASP 32 H 0.01 -0.13 -0.84 -0.55 8.40 6.89 2ej4A12 ASP 32 HA -0.02 -0.10 0.28 -0.75 4.63 4.02 2ej4A12 ASP 32 HB2 0.00 0.22 -0.22 -0.04 2.71 2.68 2ej4A12 ASP 32 HB3 -0.02 -0.04 0.12 -0.04 2.70 2.72 2ej4A12 ARG 33 H -0.04 0.07 0.09 -0.55 8.46 8.02 2ej4A12 ARG 33 HA -0.18 0.24 0.74 -0.75 4.34 4.38 2ej4A12 ARG 33 HB2 -0.05 -0.03 -0.20 -0.04 1.90 1.58 2ej4A12 ARG 33 HB3 -0.69 -0.06 -0.05 -0.04 1.80 0.95 2ej4A12 ARG 33 HG2 -0.08 0.26 0.10 -0.04 1.67 1.91 2ej4A12 ARG 33 HG3 0.01 -0.02 -0.06 -0.04 1.67 1.56 2ej4A12 ARG 33 HD2 -1.20 -0.06 -0.03 -0.04 3.22 1.89 2ej4A12 ARG 33 HD3 -0.39 -0.01 0.13 -0.04 3.22 2.91 2ej4A12 THR 34 H -0.65 0.22 0.12 -0.55 8.28 7.42 2ej4A12 THR 34 HA -0.24 0.34 0.72 -0.75 4.39 4.45 2ej4A12 THR 34 HB -0.12 -0.01 -0.10 -0.04 4.32 4.05 2ej4A12 THR 34 HG23 -0.09 0.06 -0.15 -0.04 1.22 1.00 2ej4A12 PHE 35 H 0.01 0.56 0.16 -0.55 8.34 8.52 2ej4A12 PHE 35 HA 0.01 0.17 0.97 -0.75 4.62 5.02 2ej4A12 PHE 35 HB2 0.02 0.00 -0.03 -0.04 3.15 3.10 2ej4A12 PHE 35 HB3 0.02 -0.09 0.09 -0.04 3.06 3.03 2ej4A12 PHE 35 HD2 0.00 0.10 -0.14 -0.04 7.28 7.21 2ej4A12 PHE 35 HE2 -0.05 -0.04 -0.12 -0.04 7.38 7.13 2ej4A12 PHE 35 HZ -1.20 0.05 -0.08 -0.04 7.32 6.05 2ej4A12 SER 36 H 0.14 0.12 0.20 -0.55 8.46 8.37 2ej4A12 SER 36 HA 0.07 0.32 0.80 -0.75 4.49 4.92 2ej4A12 SER 36 HB2 0.06 -0.05 0.14 -0.04 3.95 4.06 2ej4A12 SER 36 HB3 0.04 0.02 0.05 -0.04 3.93 4.00 2ej4A12 THR 37 H 0.13 0.01 0.11 -0.55 8.28 7.98 2ej4A12 THR 37 HA 0.06 0.29 0.99 -0.75 4.39 4.98 2ej4A12 THR 37 HB 0.07 -0.08 0.06 -0.04 4.32 4.32 2ej4A12 THR 37 HG23 0.04 0.05 -0.06 -0.04 1.22 1.20 2ej4A12 MET 38 H 0.06 0.29 0.14 -0.55 8.47 8.40 2ej4A12 MET 38 HA 0.02 0.11 0.33 -0.75 4.52 4.21 2ej4A12 MET 38 HB2 0.03 0.11 0.09 -0.04 2.15 2.35 2ej4A12 MET 38 HB3 0.04 -0.02 0.09 -0.04 2.03 2.11 2ej4A12 MET 38 HG2 0.01 0.10 -0.06 -0.04 2.63 2.64 2ej4A12 MET 38 HG3 -0.01 -0.03 -0.19 -0.04 2.56 2.30 2ej4A12 MET 38 HE3 0.01 0.03 -0.17 -0.04 2.10 1.94 2ej4A12 HIS 39 H 0.13 0.09 -0.26 -0.55 8.41 7.82 2ej4A12 HIS 39 HA -0.04 0.09 0.33 -0.75 4.63 4.25 2ej4A12 HIS 39 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.27 2ej4A12 HIS 39 HB3 -0.01 0.05 -0.07 -0.04 3.20 3.12 2ej4A12 HIS 39 HD2 -0.02 -0.01 -0.00 -0.04 6.97 6.90 2ej4A12 HIS 39 HE1 -0.02 0.03 -0.03 -0.04 7.75 7.70 2ej4A12 GLU 40 H 0.07 0.14 -0.29 -0.55 8.60 7.97 2ej4A12 GLU 40 HA 0.00 0.08 0.32 -0.75 4.29 3.94 2ej4A12 GLU 40 HB2 0.08 0.11 0.17 -0.04 2.09 2.41 2ej4A12 GLU 40 HB3 0.16 0.05 0.00 -0.04 1.99 2.17 2ej4A12 GLU 40 HG2 0.09 -0.05 0.06 -0.04 2.34 2.40 2ej4A12 GLU 40 HG3 0.13 -0.12 0.13 -0.04 2.34 2.43 2ej4A12 LEU 41 H -0.29 0.29 -0.17 -0.55 8.37 7.65 2ej4A12 LEU 41 HA -1.27 0.01 0.32 -0.75 4.35 2.65 2ej4A12 LEU 41 HB2 -0.32 -0.01 0.04 -0.04 1.64 1.31 2ej4A12 LEU 41 HB3 -0.18 0.12 0.12 -0.04 1.64 1.67 2ej4A12 LEU 41 HG -0.06 0.03 -0.14 -0.04 1.64 1.43 2ej4A12 LEU 41 HD13 -0.24 -0.04 -0.04 -0.04 0.93 0.56 2ej4A12 LEU 41 HD23 0.16 0.03 -0.18 -0.04 0.89 0.86 2ej4A12 VAL 42 H -0.18 0.51 -0.11 -0.55 8.24 7.92 2ej4A12 VAL 42 HA -0.12 0.02 0.36 -0.75 4.13 3.63 2ej4A12 VAL 42 HB -0.23 0.09 0.09 -0.04 2.12 2.03 2ej4A12 VAL 42 HG13 -0.15 -0.00 -0.10 -0.04 0.97 0.68 2ej4A12 VAL 42 HG23 -0.12 -0.02 0.01 -0.04 0.95 0.78 2ej4A12 THR 43 H -0.17 0.62 -0.22 -0.55 8.28 7.96 2ej4A12 THR 43 HA -0.12 0.03 0.51 -0.75 4.39 4.06 2ej4A12 THR 43 HB -0.06 0.09 0.10 -0.04 4.32 4.41 2ej4A12 THR 43 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.11 2ej4A12 HIS 44 H -0.12 0.38 -0.46 -0.55 8.41 7.67 2ej4A12 HIS 44 HA -0.13 0.05 0.64 -0.75 4.63 4.43 2ej4A12 HIS 44 HB2 -0.20 -0.02 0.02 -0.04 3.26 3.02 2ej4A12 HIS 44 HB3 -0.42 0.16 0.29 -0.04 3.20 3.18 2ej4A12 HIS 44 HD2 -0.09 -0.02 -0.18 -0.04 6.97 6.64 2ej4A12 HIS 44 HE1 0.02 0.08 -0.05 -0.04 7.75 7.75 2ej4A12 VAL 45 H 0.07 0.55 0.13 -0.55 8.24 8.44 2ej4A12 VAL 45 HA -0.25 0.02 0.32 -0.75 4.13 3.47 2ej4A12 VAL 45 HB 0.01 0.08 -0.01 -0.04 2.12 2.17 2ej4A12 VAL 45 HG13 -0.20 0.00 0.04 -0.04 0.97 0.77 2ej4A12 VAL 45 HG23 0.39 0.04 0.03 -0.04 0.95 1.37 2ej4A12 THR 46 H -0.14 0.08 -1.17 -0.55 8.28 6.50 2ej4A12 THR 46 HA -0.11 0.06 0.42 -0.75 4.39 4.00 2ej4A12 THR 46 HB -0.11 0.06 0.03 -0.04 4.32 4.25 2ej4A12 THR 46 HG23 -0.08 -0.01 -0.22 -0.04 1.22 0.87 2ej4A12 MET 47 H -0.16 0.31 -0.01 -0.55 8.47 8.06 2ej4A12 MET 47 HA -0.10 0.08 0.64 -0.75 4.52 4.38 2ej4A12 MET 47 HB2 -0.08 -0.05 0.04 -0.04 2.15 2.02 2ej4A12 MET 47 HB3 -0.10 0.04 0.11 -0.04 2.03 2.04 2ej4A12 MET 47 HG2 -0.16 -0.05 0.13 -0.04 2.63 2.51 2ej4A12 MET 47 HG3 -0.13 0.05 -0.38 -0.04 2.56 2.06 2ej4A12 MET 47 HE3 -0.05 0.02 0.05 -0.04 2.10 2.08 2ej4A12 GLU 48 H -0.33 0.26 0.18 -0.55 8.60 8.18 2ej4A12 GLU 48 HA -0.30 0.01 0.36 -0.75 4.29 3.60 2ej4A12 GLU 48 HB2 -1.36 -0.02 -0.12 -0.04 2.09 0.55 2ej4A12 GLU 48 HB3 -0.82 -0.01 0.01 -0.04 1.99 1.14 2ej4A12 GLU 48 HG2 -0.45 0.10 0.33 -0.04 2.34 2.27 2ej4A12 GLU 48 HG3 -0.77 -0.08 0.06 -0.04 2.34 1.50 2ej4A12 HIS 49 H -0.48 0.06 -0.54 -0.55 8.41 6.90 2ej4A12 HIS 49 HA -0.35 0.20 0.83 -0.75 4.63 4.55 2ej4A12 HIS 49 HB2 -1.09 0.01 0.22 -0.04 3.26 2.37 2ej4A12 HIS 49 HB3 -1.76 0.05 0.04 -0.04 3.20 1.48 2ej4A12 HIS 49 HD2 -0.41 -0.09 -0.01 -0.04 6.97 6.42 2ej4A12 HIS 49 HE1 0.09 0.03 -0.01 -0.04 7.75 7.81 2ej4A12 VAL 50 H -0.31 0.54 0.13 -0.55 8.24 8.05 2ej4A12 VAL 50 HA 0.09 -0.08 0.38 -0.75 4.13 3.77 2ej4A12 VAL 50 HB -0.10 0.10 0.40 -0.04 2.12 2.48 2ej4A12 VAL 50 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.78 2ej4A12 VAL 50 HG23 0.06 -0.08 0.02 -0.04 0.95 0.91 2ej4A12 GLY 51 H -0.11 -0.12 -0.67 -0.55 8.43 6.98 2ej4A12 GLY 51 HA2 -0.06 -0.05 0.45 -0.51 4.01 3.84 2ej4A12 GLY 51 HA3 -0.01 0.06 0.33 -0.51 4.01 3.88 2ej4A12 GLY 52 H -0.03 0.04 0.09 -0.55 8.43 7.99 2ej4A12 GLY 52 HA2 -0.03 0.08 0.34 -0.51 4.01 3.89 2ej4A12 GLY 52 HA3 -0.02 -0.04 0.39 -0.51 4.01 3.84 2ej4A12 PRO 53 HA 0.02 0.14 0.46 -0.51 4.44 4.54 2ej4A12 PRO 53 HB2 0.01 0.05 0.05 -0.04 2.28 2.35 2ej4A12 PRO 53 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 2ej4A12 PRO 53 HG2 0.00 0.05 0.03 -0.04 2.03 2.07 2ej4A12 PRO 53 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 2ej4A12 PRO 53 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 2ej4A12 PRO 53 HD3 -0.01 0.13 0.18 -0.04 3.65 3.90 2ej4A12 GLU 54 H 0.01 0.01 -0.49 -0.55 8.60 7.59 2ej4A12 GLU 54 HA 0.03 0.15 0.56 -0.75 4.29 4.28 2ej4A12 GLU 54 HB2 0.01 0.02 -0.01 -0.04 2.09 2.06 2ej4A12 GLU 54 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 2ej4A12 GLU 54 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.20 2ej4A12 GLU 54 HG3 0.00 -0.05 0.00 -0.04 2.34 2.26 2ej4A12 GLN 55 H 0.06 0.20 -0.73 -0.55 8.47 7.46 2ej4A12 GLN 55 HA 0.05 0.07 0.70 -0.75 4.36 4.42 2ej4A12 GLN 55 HB2 0.07 0.02 -0.07 -0.04 2.15 2.13 2ej4A12 GLN 55 HB3 0.17 -0.01 -0.09 -0.04 2.02 2.05 2ej4A12 GLN 55 HG2 0.05 -0.14 -0.05 -0.04 2.40 2.22 2ej4A12 GLN 55 HG3 0.10 0.34 -0.08 -0.04 2.39 2.71 2ej4A12 GLN 55 HE21 0.15 0.13 -0.25 -0.04 6.97 6.95 2ej4A12 GLN 55 HE22 0.09 0.31 -0.08 -0.04 7.69 7.97 2ej4A12 ASN 56 H 0.06 0.17 0.11 -0.55 8.53 8.32 2ej4A12 ASN 56 HA 0.02 0.09 0.82 -0.75 4.76 4.94 2ej4A12 ASN 56 HB2 0.03 0.00 0.02 -0.04 2.88 2.89 2ej4A12 ASN 56 HB3 0.03 0.01 0.19 -0.04 2.79 2.98 2ej4A12 ASN 56 HD21 0.02 -0.00 0.01 -0.04 7.03 7.02 2ej4A12 ASN 56 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.65 2ej4A12 ASN 57 H -0.15 0.13 0.04 -0.55 8.53 8.01 2ej4A12 ASN 57 HA -0.32 -0.05 0.38 -0.75 4.76 4.01 2ej4A12 ASN 57 HB2 -0.01 -0.05 -0.44 -0.04 2.88 2.33 2ej4A12 ASN 57 HB3 0.04 0.07 0.23 -0.04 2.79 3.09 2ej4A12 ASN 57 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.89 2ej4A12 ASN 57 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.65 2ej4A12 HIS 58 H -0.48 0.16 0.09 -0.55 8.41 7.64 2ej4A12 HIS 58 HA 0.17 0.25 0.94 -0.75 4.63 5.24 2ej4A12 HIS 58 HB2 0.07 -0.03 0.04 -0.04 3.26 3.30 2ej4A12 HIS 58 HB3 0.08 0.10 0.05 -0.04 3.20 3.39 2ej4A12 HIS 58 HD2 0.06 0.23 -0.28 -0.04 6.97 6.93 2ej4A12 HIS 58 HE1 0.06 -0.03 -0.08 -0.04 7.75 7.65 2ej4A12 VAL 59 H 0.36 0.28 0.08 -0.55 8.24 8.41 2ej4A12 VAL 59 HA 0.23 0.32 0.92 -0.75 4.13 4.85 2ej4A12 VAL 59 HB 0.21 -0.05 -0.14 -0.04 2.12 2.10 2ej4A12 VAL 59 HG13 -0.57 -0.06 -0.40 -0.04 0.97 -0.09 2ej4A12 VAL 59 HG23 0.05 -0.02 -0.47 -0.04 0.95 0.46 2ej4A12 CYS 60 H 0.14 0.42 -0.01 -0.55 8.50 8.50 2ej4A12 CYS 60 HA 0.10 0.09 0.60 -0.75 4.58 4.62 2ej4A12 CYS 60 HB2 0.46 -0.00 -0.05 -0.04 2.97 3.35 2ej4A12 CYS 60 HB3 0.27 -0.10 0.02 -0.04 2.97 3.13 2ej4A12 TYR 61 H -1.63 0.19 0.08 -0.55 8.29 6.38 2ej4A12 TYR 61 HA -0.38 0.31 0.93 -0.75 4.56 4.67 2ej4A12 TYR 61 HB2 -2.24 -0.09 -0.07 -0.04 3.06 0.62 2ej4A12 TYR 61 HB3 -0.88 0.17 -0.42 -0.04 2.98 1.81 2ej4A12 TYR 61 HD2 -0.09 0.17 -0.06 -0.04 7.15 7.12 2ej4A12 TYR 61 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.70 2ej4A12 TRP 62 H -0.05 0.43 0.20 -0.55 7.97 8.00 2ej4A12 TRP 62 HA -0.16 0.33 0.89 -0.75 4.62 4.92 2ej4A12 TRP 62 HB2 -0.19 -0.02 -0.37 -0.04 3.23 2.61 2ej4A12 TRP 62 HB3 -0.29 -0.07 -0.21 -0.04 3.23 2.63 2ej4A12 TRP 62 HD1 -0.28 -0.08 -0.11 -0.04 7.22 6.70 2ej4A12 TRP 62 HE1 -0.05 0.09 0.03 -0.04 10.20 10.23 2ej4A12 TRP 62 HE3 0.19 0.29 0.00 -0.04 7.59 8.03 2ej4A12 TRP 62 HZ2 0.08 0.14 0.01 -0.04 7.44 7.63 2ej4A12 TRP 62 HZ3 0.48 -0.03 -0.23 -0.04 7.13 7.32 2ej4A12 TRP 62 HH2 0.18 -0.04 0.01 -0.04 7.19 7.30 2ej4A12 GLU 63 H -0.99 0.22 0.24 -0.55 8.60 7.52 2ej4A12 GLU 63 HA -0.16 0.18 0.63 -0.75 4.29 4.19 2ej4A12 GLU 63 HB2 -0.32 -0.00 0.11 -0.04 2.09 1.84 2ej4A12 GLU 63 HB3 -0.41 -0.04 0.19 -0.04 1.99 1.69 2ej4A12 GLU 63 HG2 -0.10 -0.01 -0.08 -0.04 2.34 2.11 2ej4A12 GLU 63 HG3 -0.09 0.04 -0.04 -0.04 2.34 2.21 2ej4A12 GLU 64 H 0.16 0.04 -0.06 -0.55 8.60 8.20 2ej4A12 GLU 64 HA 0.03 0.26 0.87 -0.75 4.29 4.69 2ej4A12 GLU 64 HB2 0.13 -0.03 0.16 -0.04 2.09 2.31 2ej4A12 GLU 64 HB3 0.06 0.02 0.12 -0.04 1.99 2.15 2ej4A12 GLU 64 HG2 0.01 0.12 -0.06 -0.04 2.34 2.37 2ej4A12 GLU 64 HG3 0.00 -0.09 -0.25 -0.04 2.34 1.96 2ej4A12 CYS 65 H 0.04 0.31 -0.18 -0.55 8.50 8.13 2ej4A12 CYS 65 HA -0.03 0.27 0.91 -0.75 4.58 4.97 2ej4A12 CYS 65 HB2 -0.12 0.02 -0.14 -0.04 2.97 2.70 2ej4A12 CYS 65 HB3 0.06 0.13 -0.02 -0.04 2.97 3.10 2ej4A12 PRO 66 HA 0.03 0.15 0.42 -0.51 4.44 4.53 2ej4A12 PRO 66 HB2 0.01 0.04 -0.02 -0.04 2.28 2.26 2ej4A12 PRO 66 HB3 0.05 0.07 0.08 -0.04 2.02 2.18 2ej4A12 PRO 66 HG2 0.12 -0.06 0.11 -0.04 2.03 2.16 2ej4A12 PRO 66 HG3 0.17 0.11 0.08 -0.04 2.03 2.34 2ej4A12 PRO 66 HD2 0.41 0.07 0.21 -0.04 3.68 4.32 2ej4A12 PRO 66 HD3 0.19 0.27 0.18 -0.04 3.65 4.24 2ej4A12 ARG 67 H 0.08 0.14 -0.05 -0.55 8.46 8.06 2ej4A12 ARG 67 HA -0.10 0.15 0.48 -0.75 4.34 4.11 2ej4A12 ARG 67 HB2 -0.06 -0.02 -0.04 -0.04 1.90 1.74 2ej4A12 ARG 67 HB3 -0.25 -0.01 0.15 -0.04 1.80 1.64 2ej4A12 ARG 67 HG2 -0.19 -0.02 0.06 -0.04 1.67 1.48 2ej4A12 ARG 67 HG3 0.09 0.04 0.01 -0.04 1.67 1.77 2ej4A12 ARG 67 HD2 -0.55 0.01 -0.01 -0.04 3.22 2.63 2ej4A12 ARG 67 HD3 -0.61 -0.02 0.03 -0.04 3.22 2.57 2ej4A12 GLU 68 H 0.02 0.01 -0.69 -0.55 8.60 7.39 2ej4A12 GLU 68 HA -0.03 0.10 0.32 -0.75 4.29 3.92 2ej4A12 GLU 68 HB2 -0.07 0.05 0.34 -0.04 2.09 2.38 2ej4A12 GLU 68 HB3 -0.05 -0.00 0.04 -0.04 1.99 1.94 2ej4A12 GLU 68 HG2 -0.02 0.05 -0.11 -0.04 2.34 2.21 2ej4A12 GLU 68 HG3 -0.04 0.02 -0.82 -0.04 2.34 1.46 2ej4A12 GLY 69 H -0.12 0.59 -0.07 -0.55 8.43 8.29 2ej4A12 GLY 69 HA2 -0.39 0.41 0.39 -0.51 4.01 3.91 2ej4A12 GLY 69 HA3 -0.34 0.02 0.31 -0.51 4.01 3.49 2ej4A12 LYS 70 H -0.12 0.03 -0.00 -0.55 8.42 7.78 2ej4A12 LYS 70 HA -0.11 0.09 0.46 -0.75 4.32 4.01 2ej4A12 LYS 70 HB2 -0.31 -0.04 0.16 -0.04 1.87 1.64 2ej4A12 LYS 70 HB3 -0.24 0.10 0.21 -0.04 1.79 1.82 2ej4A12 LYS 70 HG2 -0.34 -0.03 0.05 -0.04 1.46 1.11 2ej4A12 LYS 70 HG3 -0.27 0.01 -0.14 -0.04 1.46 1.02 2ej4A12 LYS 70 HD2 -2.16 0.03 -0.01 -0.04 1.69 -0.50 2ej4A12 LYS 70 HD3 -1.96 -0.09 -0.02 -0.04 1.68 -0.42 2ej4A12 LYS 70 HE2 -0.48 0.01 0.05 -0.04 2.99 2.53 2ej4A12 LYS 70 HE3 -0.46 0.03 0.06 -0.04 2.99 2.59 2ej4A12 SER 71 H -0.03 0.12 0.23 -0.55 8.46 8.23 2ej4A12 SER 71 HA 0.17 0.33 0.92 -0.75 4.49 5.15 2ej4A12 SER 71 HB2 0.03 -0.02 0.09 -0.04 3.95 4.00 2ej4A12 SER 71 HB3 0.04 0.02 0.10 -0.04 3.93 4.06 2ej4A12 PHE 72 H -0.08 -0.13 -0.18 -0.55 8.34 7.39 2ej4A12 PHE 72 HA -0.02 -0.03 0.30 -0.75 4.62 4.11 2ej4A12 PHE 72 HB2 0.06 0.34 -0.28 -0.04 3.15 3.23 2ej4A12 PHE 72 HB3 -0.01 -0.28 0.18 -0.04 3.06 2.90 2ej4A12 PHE 72 HD2 -0.03 0.04 -0.22 -0.04 7.28 7.03 2ej4A12 PHE 72 HE2 -0.02 0.00 -0.06 -0.04 7.38 7.26 2ej4A12 PHE 72 HZ -0.15 -0.02 -0.03 -0.04 7.32 7.08 2ej4A12 LYS 73 H 0.20 -0.01 0.20 -0.55 8.42 8.26 2ej4A12 LYS 73 HA 0.10 0.27 0.90 -0.75 4.32 4.82 2ej4A12 LYS 73 HB2 0.05 -0.04 0.04 -0.04 1.87 1.88 2ej4A12 LYS 73 HB3 0.08 -0.03 0.01 -0.04 1.79 1.81 2ej4A12 LYS 73 HG2 0.06 0.03 0.13 -0.04 1.46 1.64 2ej4A12 LYS 73 HG3 0.03 0.02 0.04 -0.04 1.46 1.51 2ej4A12 LYS 73 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 2ej4A12 LYS 73 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 2ej4A12 LYS 73 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 2ej4A12 LYS 73 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.95 2ej4A12 ALA 74 H 0.15 -0.05 0.17 -0.55 8.40 8.12 2ej4A12 ALA 74 HA 0.12 0.30 0.90 -0.75 4.34 4.90 2ej4A12 ALA 74 HB3 0.18 -0.02 0.02 -0.04 1.41 1.55 2ej4A12 LYS 75 H 0.05 0.16 0.14 -0.55 8.42 8.22 2ej4A12 LYS 75 HA -0.43 0.26 0.53 -0.75 4.32 3.92 2ej4A12 LYS 75 HB2 -0.37 0.15 0.10 -0.04 1.87 1.71 2ej4A12 LYS 75 HB3 -0.05 -0.10 0.23 -0.04 1.79 1.83 2ej4A12 LYS 75 HG2 -0.06 -0.09 -0.15 -0.04 1.46 1.11 2ej4A12 LYS 75 HG3 -0.23 0.13 -0.11 -0.04 1.46 1.20 2ej4A12 LYS 75 HD2 -0.09 -0.00 0.01 -0.04 1.69 1.57 2ej4A12 LYS 75 HD3 -0.05 -0.06 -0.04 -0.04 1.68 1.49 2ej4A12 LYS 75 HE2 -0.04 -0.16 -0.43 -0.04 2.99 2.32 2ej4A12 LYS 75 HE3 -0.07 0.05 -0.15 -0.04 2.99 2.79 2ej4A12 TYR 76 H 0.19 0.17 0.09 -0.55 8.29 8.18 2ej4A12 TYR 76 HA -0.11 0.09 0.28 -0.75 4.56 4.07 2ej4A12 TYR 76 HB2 -0.06 0.06 0.05 -0.04 3.06 3.06 2ej4A12 TYR 76 HB3 -0.06 0.03 0.11 -0.04 2.98 3.02 2ej4A12 TYR 76 HD2 -0.04 -0.06 -0.08 -0.04 7.15 6.93 2ej4A12 TYR 76 HE2 -0.01 0.03 -0.07 -0.04 6.85 6.75 2ej4A12 LYS 77 H -0.45 -0.06 -1.10 -0.55 8.42 6.26 2ej4A12 LYS 77 HA -0.73 0.05 0.28 -0.75 4.32 3.16 2ej4A12 LYS 77 HB2 -0.21 0.02 -0.11 -0.04 1.87 1.53 2ej4A12 LYS 77 HB3 -0.08 0.03 -0.08 -0.04 1.79 1.62 2ej4A12 LYS 77 HG2 -0.46 0.04 -0.01 -0.04 1.46 0.99 2ej4A12 LYS 77 HG3 -0.16 -0.03 -0.02 -0.04 1.46 1.22 2ej4A12 LYS 77 HD2 0.21 -0.16 0.05 -0.04 1.69 1.75 2ej4A12 LYS 77 HD3 0.14 0.05 0.00 -0.04 1.68 1.83 2ej4A12 LYS 77 HE2 0.05 -0.00 -0.00 -0.04 2.99 2.99 2ej4A12 LYS 77 HE3 0.04 0.03 0.00 -0.04 2.99 3.03 2ej4A12 LEU 78 H -0.44 0.68 -0.10 -0.55 8.37 7.97 2ej4A12 LEU 78 HA -1.40 -0.01 0.31 -0.75 4.35 2.50 2ej4A12 LEU 78 HB2 -0.28 0.14 0.06 -0.04 1.64 1.51 2ej4A12 LEU 78 HB3 -0.18 -0.05 0.09 -0.04 1.64 1.46 2ej4A12 LEU 78 HG 0.07 -0.02 -0.24 -0.04 1.64 1.41 2ej4A12 LEU 78 HD13 -0.16 -0.04 -0.28 -0.04 0.93 0.41 2ej4A12 LEU 78 HD23 0.25 0.08 -0.37 -0.04 0.89 0.81 2ej4A12 VAL 79 H -0.19 0.26 -0.11 -0.55 8.24 7.65 2ej4A12 VAL 79 HA -0.10 0.01 0.28 -0.75 4.13 3.57 2ej4A12 VAL 79 HB -0.09 0.05 0.03 -0.04 2.12 2.07 2ej4A12 VAL 79 HG13 -0.08 -0.00 -0.17 -0.04 0.97 0.68 2ej4A12 VAL 79 HG23 -0.08 0.01 -0.02 -0.04 0.95 0.83 2ej4A12 ASN 80 H -0.23 0.36 -0.70 -0.55 8.53 7.42 2ej4A12 ASN 80 HA -0.09 -0.01 0.37 -0.75 4.76 4.27 2ej4A12 ASN 80 HB2 -0.28 0.13 0.16 -0.04 2.88 2.85 2ej4A12 ASN 80 HB3 -0.11 -0.02 -0.04 -0.04 2.79 2.59 2ej4A12 ASN 80 HD21 -0.37 -0.04 -0.19 -0.04 7.03 6.39 2ej4A12 ASN 80 HD22 0.16 -0.04 -0.09 -0.04 7.74 7.73 2ej4A12 HIS 81 H -0.15 0.58 0.03 -0.55 8.41 8.33 2ej4A12 HIS 81 HA -0.11 0.04 0.49 -0.75 4.63 4.30 2ej4A12 HIS 81 HB2 0.21 -0.03 0.10 -0.04 3.26 3.50 2ej4A12 HIS 81 HB3 -0.07 0.13 0.16 -0.04 3.20 3.37 2ej4A12 HIS 81 HD2 0.30 0.01 -0.11 -0.04 6.97 7.12 2ej4A12 HIS 81 HE1 -0.01 0.02 0.01 -0.04 7.75 7.72 2ej4A12 ILE 82 H -0.20 0.63 -0.15 -0.55 8.25 7.99 2ej4A12 ILE 82 HA -0.51 -0.01 0.28 -0.75 4.18 3.18 2ej4A12 ILE 82 HB -0.12 0.18 0.07 -0.04 1.89 1.98 2ej4A12 ILE 82 HG12 0.30 -0.04 -0.07 -0.04 1.49 1.63 2ej4A12 ILE 82 HG13 -0.01 0.11 -0.14 -0.04 1.21 1.14 2ej4A12 ILE 82 HG23 -0.08 -0.03 -0.14 -0.04 0.93 0.64 2ej4A12 ILE 82 HD13 0.12 -0.02 -0.22 -0.04 0.88 0.72 2ej4A12 ARG 83 H -0.20 0.46 -0.41 -0.55 8.46 7.75 2ej4A12 ARG 83 HA -0.16 -0.11 0.32 -0.75 4.34 3.63 2ej4A12 ARG 83 HB2 -0.12 0.11 0.05 -0.04 1.90 1.90 2ej4A12 ARG 83 HB3 -0.10 -0.02 -0.03 -0.04 1.80 1.61 2ej4A12 ARG 83 HG2 -0.11 -0.11 0.06 -0.04 1.67 1.46 2ej4A12 ARG 83 HG3 -0.12 0.27 0.19 -0.04 1.67 1.98 2ej4A12 ARG 83 HD2 -0.07 -0.11 -0.05 -0.04 3.22 2.96 2ej4A12 ARG 83 HD3 -0.07 -0.06 -0.05 -0.04 3.22 3.01 2ej4A12 VAL 84 H -0.27 0.31 -0.25 -0.55 8.24 7.48 2ej4A12 VAL 84 HA -0.11 0.05 0.32 -0.75 4.13 3.63 2ej4A12 VAL 84 HB -0.16 0.01 0.18 -0.04 2.12 2.11 2ej4A12 VAL 84 HG13 -0.59 -0.05 -0.07 -0.04 0.97 0.21 2ej4A12 VAL 84 HG23 -0.01 -0.02 0.07 -0.04 0.95 0.94 2ej4A12 HIS 85 H -0.56 0.40 -0.47 -0.55 8.41 7.23 2ej4A12 HIS 85 HA -0.30 0.08 0.57 -0.75 4.63 4.23 2ej4A12 HIS 85 HB2 -0.92 0.09 0.16 -0.04 3.26 2.56 2ej4A12 HIS 85 HB3 -1.58 -0.09 -0.01 -0.04 3.20 1.48 2ej4A12 HIS 85 HD2 -0.56 -0.03 -0.13 -0.04 6.97 6.21 2ej4A12 HIS 85 HE1 0.00 -0.05 0.02 -0.04 7.75 7.68 2ej4A12 THR 86 H -0.28 0.45 0.09 -0.55 8.28 7.98 2ej4A12 THR 86 HA -0.05 -0.06 0.31 -0.75 4.39 3.84 2ej4A12 THR 86 HB -0.06 -0.10 0.00 -0.04 4.32 4.12 2ej4A12 THR 86 HG23 -0.14 -0.03 -0.10 -0.04 1.22 0.91 2ej4A12 GLY 87 H -0.08 0.53 -0.49 -0.55 8.43 7.84 2ej4A12 GLY 87 HA2 -0.01 0.10 0.24 -0.51 4.01 3.84 2ej4A12 GLY 87 HA3 0.02 0.09 0.81 -0.51 4.01 4.42 2ej4A12 GLU 88 H -0.05 0.00 -0.18 -0.55 8.60 7.82 2ej4A12 GLU 88 HA -0.01 0.07 0.41 -0.75 4.29 4.01 2ej4A12 GLU 88 HB2 -0.04 -0.03 0.03 -0.04 2.09 2.01 2ej4A12 GLU 88 HB3 -0.05 0.07 0.11 -0.04 1.99 2.08 2ej4A12 GLU 88 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.22 2ej4A12 GLU 88 HG3 -0.03 -0.00 0.04 -0.04 2.34 2.31 2ej4A12 LYS 89 H -0.02 -0.03 0.08 -0.55 8.42 7.90 2ej4A12 LYS 89 HA -0.01 0.06 0.32 -0.75 4.32 3.94 2ej4A12 LYS 89 HB2 -0.01 0.04 0.08 -0.04 1.87 1.94 2ej4A12 LYS 89 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 2ej4A12 LYS 89 HG2 -0.04 -0.11 0.05 -0.04 1.46 1.32 2ej4A12 LYS 89 HG3 -0.03 0.06 -0.19 -0.04 1.46 1.25 2ej4A12 LYS 89 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.60 2ej4A12 LYS 89 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 2ej4A12 LYS 89 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 2ej4A12 LYS 89 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 2ej4A12 SER 90 H -0.01 0.21 0.20 -0.55 8.46 8.32 2ej4A12 SER 90 HA -0.02 0.03 0.27 -0.75 4.49 4.02 2ej4A12 SER 90 HB2 -0.03 0.22 -0.56 -0.04 3.95 3.54 2ej4A12 SER 90 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.85 2ej4A12 GLY 91 H -0.01 0.21 0.16 -0.55 8.43 8.24 2ej4A12 GLY 91 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 2ej4A12 GLY 91 HA3 -0.00 0.17 0.73 -0.51 4.01 4.40 2ej4A12 PRO 92 HA 0.00 0.04 0.47 -0.51 4.44 4.45 2ej4A12 PRO 92 HB2 0.00 0.20 -0.03 -0.04 2.28 2.42 2ej4A12 PRO 92 HB3 0.00 0.02 0.11 -0.04 2.02 2.10 2ej4A12 PRO 92 HG2 0.00 0.00 0.09 -0.04 2.03 2.08 2ej4A12 PRO 92 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2ej4A12 PRO 92 HD2 0.00 0.12 0.25 -0.04 3.68 4.01 2ej4A12 PRO 92 HD3 0.00 0.12 0.18 -0.04 3.65 3.92 2ej4A12 SER 93 H 0.00 0.13 0.11 -0.55 8.46 8.16 2ej4A12 SER 93 HA 0.01 0.12 0.58 -0.75 4.49 4.45 2ej4A12 SER 93 HB2 0.01 -0.02 0.14 -0.04 3.95 4.04 2ej4A12 SER 93 HB3 0.01 0.03 0.09 -0.04 3.93 4.01 2ej4A12 SER 94 H 0.01 0.44 -0.11 -0.55 8.46 8.25 2ej4A12 SER 94 HA 0.01 0.04 0.25 -0.75 4.49 4.03 2ej4A12 SER 94 HB2 0.01 0.14 0.26 -0.04 3.95 4.31 2ej4A12 SER 94 HB3 0.01 -0.08 0.14 -0.04 3.93 3.96 2ej4A12 GLY 95 H 0.00 0.09 0.05 -0.55 8.43 8.02 2ej4A12 GLY 95 HA2 0.00 0.14 0.20 -0.51 4.01 3.84 2ej4A12 GLY 95 HA3 0.00 0.09 0.17 -0.51 4.01 3.76