============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 8 0.900 83.614 -11.702 7.680 -99.200 -91.000 TYR 11 0.840 82.037 -8.295 13.500 -99.200 -91.000 TYR 28 0.840 74.660 -5.380 4.256 -99.200 -91.000 PHE 34 1.000 86.460 -2.175 2.189 -99.200 -91.000 PHE 35 1.000 83.956 -7.162 3.991 -99.200 -91.000 PHE 37 1.000 88.784 -1.580 -5.060 -99.200 -91.000 TRP 44 1.040 90.011 -13.426 -8.759 -99.200 -91.000 TRP6 44 1.020 88.753 -13.760 -6.747 -99.200 -91.000 PHE 45 1.000 94.050 -5.084 -9.497 -99.200 -91.000 PHE 55 1.000 82.605 1.789 2.443 -99.200 -91.000 TRP 56 1.040 87.557 7.835 -2.927 -99.200 -91.000 TRP6 56 1.020 87.813 10.173 -3.379 -99.200 -91.000 PHE 63 1.000 92.148 -0.353 -0.568 -99.200 -91.000 TYR 66 0.840 93.961 -3.176 5.861 -99.200 -91.000 TYR 67 0.840 102.056 3.510 2.704 -99.200 -91.000 PHE 70 1.000 100.231 -6.322 6.826 -99.200 -91.000 PHE 80 1.000 95.366 6.012 -2.910 -99.200 -91.000 TYR 82 0.840 94.139 -0.894 -11.056 -99.200 -91.000 TRP 83 1.040 87.932 4.848 -5.346 -99.200 -91.000 TRP6 83 1.020 87.221 2.822 -4.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f77X5 MET 1 HA 0.17 -0.10 0.19 -0.75 4.52 4.04 2f77X5 MET 1 HB2 0.13 -0.10 0.05 -0.04 2.15 2.18 2f77X5 MET 1 HB3 0.06 0.05 -0.00 -0.04 2.03 2.10 2f77X5 MET 1 HG2 0.06 0.09 -0.17 -0.04 2.63 2.56 2f77X5 MET 1 HG3 0.13 -0.06 0.04 -0.04 2.56 2.63 2f77X5 MET 1 HE3 0.04 0.02 -0.04 -0.04 2.10 2.07 2f77X5 GLY 2 H 0.08 0.10 0.08 -0.55 8.43 8.14 2f77X5 GLY 2 HA2 0.02 -0.02 0.30 -0.51 4.01 3.81 2f77X5 GLY 2 HA3 0.03 0.16 0.58 -0.51 4.01 4.26 2f77X5 GLN 3 H 0.06 -0.03 -0.29 -0.55 8.47 7.67 2f77X5 GLN 3 HA 0.02 0.15 0.63 -0.75 4.36 4.41 2f77X5 GLN 3 HB2 0.06 -0.05 -0.03 -0.04 2.15 2.08 2f77X5 GLN 3 HB3 0.03 -0.01 0.02 -0.04 2.02 2.02 2f77X5 GLN 3 HG2 0.02 0.01 -0.07 -0.04 2.40 2.32 2f77X5 GLN 3 HG3 0.03 0.11 -0.26 -0.04 2.39 2.23 2f77X5 GLN 3 HE21 0.01 0.05 -0.05 -0.04 6.97 6.94 2f77X5 GLN 3 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.59 2f77X5 GLU 4 H 0.02 0.11 0.10 -0.55 8.60 8.29 2f77X5 GLU 4 HA 0.02 0.03 0.33 -0.75 4.29 3.92 2f77X5 GLU 4 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 2f77X5 GLU 4 HB3 0.02 0.02 -0.05 -0.04 1.99 1.92 2f77X5 GLU 4 HG2 0.01 0.04 0.04 -0.04 2.34 2.38 2f77X5 GLU 4 HG3 0.01 -0.00 0.11 -0.04 2.34 2.42 2f77X5 LEU 5 H 0.02 0.14 0.13 -0.55 8.37 8.11 2f77X5 LEU 5 HA 0.05 0.08 0.69 -0.75 4.35 4.41 2f77X5 LEU 5 HB2 0.01 -0.01 0.19 -0.04 1.64 1.80 2f77X5 LEU 5 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 2f77X5 LEU 5 HG 0.02 0.13 -0.02 -0.04 1.64 1.74 2f77X5 LEU 5 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.85 2f77X5 LEU 5 HD23 0.07 -0.00 -0.10 -0.04 0.89 0.81 2f77X5 SER 6 H 0.04 0.19 0.13 -0.55 8.46 8.27 2f77X5 SER 6 HA 0.03 0.22 0.55 -0.75 4.49 4.53 2f77X5 SER 6 HB2 0.03 0.04 0.15 -0.04 3.95 4.13 2f77X5 SER 6 HB3 0.03 0.15 0.07 -0.04 3.93 4.14 2f77X5 GLN 7 H 0.04 0.21 0.16 -0.55 8.47 8.33 2f77X5 GLN 7 HA 0.05 0.13 0.37 -0.75 4.36 4.15 2f77X5 GLN 7 HB2 0.03 0.06 0.15 -0.04 2.15 2.36 2f77X5 GLN 7 HB3 0.05 -0.04 0.13 -0.04 2.02 2.12 2f77X5 GLN 7 HG2 0.05 0.00 -0.19 -0.04 2.40 2.21 2f77X5 GLN 7 HG3 0.04 0.02 0.05 -0.04 2.39 2.46 2f77X5 GLN 7 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 2f77X5 GLN 7 HE22 0.01 0.03 -0.01 -0.04 7.69 7.69 2f77X5 HIS 8 H 0.12 0.08 -0.15 -0.55 8.41 7.92 2f77X5 HIS 8 HA 0.04 0.12 0.43 -0.75 4.63 4.47 2f77X5 HIS 8 HB2 -0.03 0.05 0.08 -0.04 3.26 3.32 2f77X5 HIS 8 HB3 -0.04 -0.05 0.05 -0.04 3.20 3.12 2f77X5 HIS 8 HD2 -0.28 -0.01 -0.23 -0.04 6.97 6.40 2f77X5 HIS 8 HE1 0.08 0.05 -0.03 -0.04 7.75 7.81 2f77X5 GLU 9 H 0.11 -0.00 -0.29 -0.55 8.60 7.87 2f77X5 GLU 9 HA 0.03 0.07 0.37 -0.75 4.29 4.01 2f77X5 GLU 9 HB2 0.06 -0.00 0.15 -0.04 2.09 2.26 2f77X5 GLU 9 HB3 0.10 0.06 0.05 -0.04 1.99 2.16 2f77X5 GLU 9 HG2 0.07 -0.10 0.08 -0.04 2.34 2.35 2f77X5 GLU 9 HG3 0.05 0.14 0.14 -0.04 2.34 2.63 2f77X5 ARG 10 H 0.05 0.65 -0.32 -0.55 8.46 8.29 2f77X5 ARG 10 HA 0.03 -0.00 0.39 -0.75 4.34 4.01 2f77X5 ARG 10 HB2 0.05 0.15 0.11 -0.04 1.90 2.18 2f77X5 ARG 10 HB3 0.03 -0.04 -0.00 -0.04 1.80 1.75 2f77X5 ARG 10 HG2 0.02 -0.05 -0.02 -0.04 1.67 1.57 2f77X5 ARG 10 HG3 0.03 0.12 -0.18 -0.04 1.67 1.60 2f77X5 ARG 10 HD2 0.02 0.05 -0.09 -0.04 3.22 3.16 2f77X5 ARG 10 HD3 0.03 -0.05 -0.11 -0.04 3.22 3.05 2f77X5 TYR 11 H 0.09 0.41 -0.27 -0.55 8.29 7.98 2f77X5 TYR 11 HA -0.01 0.01 0.43 -0.75 4.56 4.23 2f77X5 TYR 11 HB2 -0.06 0.02 0.14 -0.04 3.06 3.12 2f77X5 TYR 11 HB3 -0.24 0.15 0.15 -0.04 2.98 3.01 2f77X5 TYR 11 HD2 -0.05 0.01 -0.08 -0.04 7.15 7.00 2f77X5 TYR 11 HE2 0.04 0.02 -0.03 -0.04 6.85 6.84 2f77X5 VAL 12 H 0.02 0.41 -0.32 -0.55 8.24 7.80 2f77X5 VAL 12 HA 0.07 0.02 0.40 -0.75 4.13 3.87 2f77X5 VAL 12 HB 0.17 0.16 0.15 -0.04 2.12 2.56 2f77X5 VAL 12 HG13 0.27 -0.02 -0.08 -0.04 0.97 1.11 2f77X5 VAL 12 HG23 -0.05 0.03 0.02 -0.04 0.95 0.91 2f77X5 GLU 13 H 0.09 0.42 -0.16 -0.55 8.60 8.40 2f77X5 GLU 13 HA 0.16 -0.01 0.42 -0.75 4.29 4.10 2f77X5 GLU 13 HB2 -0.06 -0.01 0.14 -0.04 2.09 2.12 2f77X5 GLU 13 HB3 -0.03 0.16 0.17 -0.04 1.99 2.25 2f77X5 GLU 13 HG2 -0.06 0.01 -0.17 -0.04 2.34 2.07 2f77X5 GLU 13 HG3 -0.17 -0.05 0.07 -0.04 2.34 2.15 2f77X5 GLN 14 H -0.08 0.46 -0.17 -0.55 8.47 8.14 2f77X5 GLN 14 HA -0.06 0.02 0.48 -0.75 4.36 4.04 2f77X5 GLN 14 HB2 -0.07 0.01 0.11 -0.04 2.15 2.16 2f77X5 GLN 14 HB3 -0.27 0.10 0.13 -0.04 2.02 1.94 2f77X5 GLN 14 HG2 -0.11 -0.01 -0.11 -0.04 2.40 2.13 2f77X5 GLN 14 HG3 -0.05 -0.03 0.07 -0.04 2.39 2.34 2f77X5 GLN 14 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.90 2f77X5 GLN 14 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.66 2f77X5 LEU 15 H -0.28 0.63 -0.15 -0.55 8.37 8.02 2f77X5 LEU 15 HA -0.18 0.00 0.43 -0.75 4.35 3.84 2f77X5 LEU 15 HB2 -0.44 0.02 0.10 -0.04 1.64 1.29 2f77X5 LEU 15 HB3 -0.06 0.09 0.20 -0.04 1.64 1.83 2f77X5 LEU 15 HG 0.03 -0.03 -0.24 -0.04 1.64 1.36 2f77X5 LEU 15 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 2f77X5 LEU 15 HD23 0.17 -0.01 -0.03 -0.04 0.89 0.98 2f77X5 LYS 16 H 0.01 0.62 -0.20 -0.55 8.42 8.30 2f77X5 LYS 16 HA 0.06 -0.01 0.40 -0.75 4.32 4.02 2f77X5 LYS 16 HB2 0.15 0.01 0.12 -0.04 1.87 2.11 2f77X5 LYS 16 HB3 0.10 0.15 0.16 -0.04 1.79 2.16 2f77X5 LYS 16 HG2 0.08 0.01 -0.16 -0.04 1.46 1.35 2f77X5 LYS 16 HG3 0.10 -0.05 0.01 -0.04 1.46 1.49 2f77X5 LYS 16 HD2 0.24 -0.05 -0.04 -0.04 1.69 1.81 2f77X5 LYS 16 HD3 0.21 0.00 0.00 -0.04 1.68 1.86 2f77X5 LYS 16 HE2 0.09 0.01 -0.00 -0.04 2.99 3.05 2f77X5 LYS 16 HE3 0.11 -0.04 -0.10 -0.04 2.99 2.92 2f77X5 GLN 17 H -0.00 0.44 -0.21 -0.55 8.47 8.15 2f77X5 GLN 17 HA 0.01 -0.00 0.42 -0.75 4.36 4.03 2f77X5 GLN 17 HB2 -0.03 0.18 0.21 -0.04 2.15 2.47 2f77X5 GLN 17 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.98 2f77X5 GLN 17 HG2 -0.01 -0.05 0.07 -0.04 2.40 2.37 2f77X5 GLN 17 HG3 -0.01 0.24 0.16 -0.04 2.39 2.73 2f77X5 GLN 17 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.84 2f77X5 GLN 17 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 2f77X5 ALA 18 H -0.03 0.47 -0.20 -0.55 8.40 8.10 2f77X5 ALA 18 HA -0.01 0.01 0.44 -0.75 4.34 4.03 2f77X5 ALA 18 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 2f77X5 LEU 19 H 0.00 0.49 -0.18 -0.55 8.37 8.13 2f77X5 LEU 19 HA -0.00 0.02 0.41 -0.75 4.35 4.02 2f77X5 LEU 19 HB2 0.03 0.12 0.17 -0.04 1.64 1.92 2f77X5 LEU 19 HB3 0.01 -0.08 -0.00 -0.04 1.64 1.53 2f77X5 LEU 19 HG 0.01 0.22 0.07 -0.04 1.64 1.91 2f77X5 LEU 19 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.82 2f77X5 LEU 19 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2f77X5 LYS 20 H 0.02 0.61 -0.16 -0.55 8.42 8.33 2f77X5 LYS 20 HA 0.02 0.14 0.58 -0.75 4.32 4.30 2f77X5 LYS 20 HB2 0.02 -0.01 0.18 -0.04 1.87 2.02 2f77X5 LYS 20 HB3 0.01 0.13 0.21 -0.04 1.79 2.10 2f77X5 LYS 20 HG2 0.01 -0.02 -0.10 -0.04 1.46 1.32 2f77X5 LYS 20 HG3 0.02 0.08 0.15 -0.04 1.46 1.67 2f77X5 LYS 20 HD2 0.02 -0.04 0.05 -0.04 1.69 1.67 2f77X5 LYS 20 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 2f77X5 LYS 20 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2f77X5 LYS 20 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2f77X5 THR 21 H 0.00 0.45 -0.19 -0.55 8.28 7.99 2f77X5 THR 21 HA 0.00 0.01 0.43 -0.75 4.39 4.07 2f77X5 THR 21 HB -0.00 -0.06 0.07 -0.04 4.32 4.30 2f77X5 THR 21 HG23 -0.00 -0.03 0.06 -0.04 1.22 1.21 2f77X5 ARG 22 H -0.00 0.32 -0.40 -0.55 8.46 7.83 2f77X5 ARG 22 HA -0.01 0.01 0.47 -0.75 4.34 4.06 2f77X5 ARG 22 HB2 -0.01 0.13 0.11 -0.04 1.90 2.09 2f77X5 ARG 22 HB3 -0.02 -0.07 0.06 -0.04 1.80 1.74 2f77X5 ARG 22 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 2f77X5 ARG 22 HG3 -0.00 0.17 0.05 -0.04 1.67 1.85 2f77X5 ARG 22 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2f77X5 ARG 22 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2f77X5 GLY 23 H -0.00 0.29 -0.49 -0.55 8.43 7.68 2f77X5 GLY 23 HA2 -0.00 0.01 0.26 -0.51 4.01 3.77 2f77X5 GLY 23 HA3 -0.01 0.13 0.89 -0.51 4.01 4.51 2f77X5 VAL 24 H 0.00 0.26 0.24 -0.55 8.24 8.20 2f77X5 VAL 24 HA -0.00 0.15 0.89 -0.75 4.13 4.41 2f77X5 VAL 24 HB 0.01 -0.01 -0.35 -0.04 2.12 1.74 2f77X5 VAL 24 HG13 0.03 -0.05 -0.18 -0.04 0.97 0.73 2f77X5 VAL 24 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 2f77X5 LYS 25 H 0.03 0.19 -0.01 -0.55 8.42 8.08 2f77X5 LYS 25 HA 0.04 0.19 0.89 -0.75 4.32 4.69 2f77X5 LYS 25 HB2 0.03 -0.02 0.13 -0.04 1.87 1.97 2f77X5 LYS 25 HB3 0.03 -0.02 0.05 -0.04 1.79 1.81 2f77X5 LYS 25 HG2 0.02 0.06 -0.06 -0.04 1.46 1.44 2f77X5 LYS 25 HG3 0.02 -0.03 -0.57 -0.04 1.46 0.84 2f77X5 LYS 25 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.60 2f77X5 LYS 25 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 2f77X5 LYS 25 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2f77X5 LYS 25 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2f77X5 VAL 26 H 0.08 0.27 0.02 -0.55 8.24 8.05 2f77X5 VAL 26 HA 0.09 0.16 0.85 -0.75 4.13 4.48 2f77X5 VAL 26 HB 0.18 -0.06 0.05 -0.04 2.12 2.24 2f77X5 VAL 26 HG13 0.19 0.06 -0.32 -0.04 0.97 0.86 2f77X5 VAL 26 HG23 0.18 0.02 -0.18 -0.04 0.95 0.93 2f77X5 LYS 27 H 0.06 0.11 0.15 -0.55 8.42 8.18 2f77X5 LYS 27 HA 0.07 0.15 0.54 -0.75 4.32 4.33 2f77X5 LYS 27 HB2 0.02 -0.07 0.15 -0.04 1.87 1.92 2f77X5 LYS 27 HB3 0.04 -0.03 0.10 -0.04 1.79 1.86 2f77X5 LYS 27 HG2 0.04 0.07 0.01 -0.04 1.46 1.54 2f77X5 LYS 27 HG3 0.04 -0.02 0.05 -0.04 1.46 1.49 2f77X5 LYS 27 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 2f77X5 LYS 27 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 2f77X5 LYS 27 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 2f77X5 LYS 27 HE3 0.03 0.01 -0.12 -0.04 2.99 2.87 2f77X5 TYR 28 H 0.17 0.22 0.21 -0.55 8.29 8.34 2f77X5 TYR 28 HA 0.02 0.12 0.41 -0.75 4.56 4.35 2f77X5 TYR 28 HB2 0.02 0.09 0.16 -0.04 3.06 3.28 2f77X5 TYR 28 HB3 0.01 -0.01 0.14 -0.04 2.98 3.08 2f77X5 TYR 28 HD2 0.03 0.02 -0.05 -0.04 7.15 7.11 2f77X5 TYR 28 HE2 0.03 0.01 -0.09 -0.04 6.85 6.76 2f77X5 ALA 29 H 0.09 0.10 -0.13 -0.55 8.40 7.92 2f77X5 ALA 29 HA -0.07 0.12 0.38 -0.75 4.34 4.02 2f77X5 ALA 29 HB3 0.02 0.05 0.05 -0.04 1.41 1.48 2f77X5 ASP 30 H -0.08 0.14 -0.54 -0.55 8.40 7.36 2f77X5 ASP 30 HA -0.14 0.07 0.40 -0.75 4.63 4.21 2f77X5 ASP 30 HB2 -0.21 0.26 0.11 -0.04 2.71 2.83 2f77X5 ASP 30 HB3 -0.41 -0.02 0.04 -0.04 2.70 2.27 2f77X5 LEU 31 H -0.28 0.34 -0.25 -0.55 8.37 7.63 2f77X5 LEU 31 HA -0.32 0.03 0.40 -0.75 4.35 3.70 2f77X5 LEU 31 HB2 -0.41 0.21 0.20 -0.04 1.64 1.60 2f77X5 LEU 31 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 2f77X5 LEU 31 HG 0.03 0.01 0.00 -0.04 1.64 1.65 2f77X5 LEU 31 HD13 0.09 -0.00 -0.01 -0.04 0.93 0.96 2f77X5 LEU 31 HD23 -0.20 0.02 -0.07 -0.04 0.89 0.60 2f77X5 LEU 32 H -0.25 0.35 -0.17 -0.55 8.37 7.75 2f77X5 LEU 32 HA 0.19 0.00 0.41 -0.75 4.35 4.19 2f77X5 LEU 32 HB2 -0.06 0.14 0.16 -0.04 1.64 1.84 2f77X5 LEU 32 HB3 0.02 -0.00 0.02 -0.04 1.64 1.63 2f77X5 LEU 32 HG -0.50 0.02 0.04 -0.04 1.64 1.17 2f77X5 LEU 32 HD13 0.07 0.01 -0.01 -0.04 0.93 0.95 2f77X5 LEU 32 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 2f77X5 LYS 33 H -0.03 0.54 -0.13 -0.55 8.42 8.24 2f77X5 LYS 33 HA 0.06 0.02 0.37 -0.75 4.32 4.02 2f77X5 LYS 33 HB2 -0.03 0.04 0.15 -0.04 1.87 1.99 2f77X5 LYS 33 HB3 0.03 -0.00 -0.02 -0.04 1.79 1.75 2f77X5 LYS 33 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 2f77X5 LYS 33 HG3 -0.02 0.14 0.06 -0.04 1.46 1.59 2f77X5 LYS 33 HD2 -0.04 -0.15 -0.05 -0.04 1.69 1.41 2f77X5 LYS 33 HD3 -0.03 0.23 -0.00 -0.04 1.68 1.83 2f77X5 LYS 33 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2f77X5 LYS 33 HE3 -0.02 -0.05 -0.07 -0.04 2.99 2.81 2f77X5 PHE 34 H 0.06 0.53 -0.30 -0.55 8.34 8.07 2f77X5 PHE 34 HA 0.14 -0.00 0.36 -0.75 4.62 4.36 2f77X5 PHE 34 HB2 -0.26 -0.02 0.10 -0.04 3.15 2.93 2f77X5 PHE 34 HB3 -0.24 0.20 0.19 -0.04 3.06 3.17 2f77X5 PHE 34 HD2 -0.20 0.00 -0.04 -0.04 7.28 7.01 2f77X5 PHE 34 HE2 0.06 0.00 -0.05 -0.04 7.38 7.35 2f77X5 PHE 34 HZ 0.26 0.02 -0.06 -0.04 7.32 7.49 2f77X5 PHE 35 H 0.18 0.44 -0.19 -0.55 8.34 8.22 2f77X5 PHE 35 HA -0.19 0.01 0.39 -0.75 4.62 4.08 2f77X5 PHE 35 HB2 0.05 0.16 0.17 -0.04 3.15 3.49 2f77X5 PHE 35 HB3 0.03 -0.04 -0.01 -0.04 3.06 2.99 2f77X5 PHE 35 HD2 0.08 0.08 0.02 -0.04 7.28 7.42 2f77X5 PHE 35 HE2 0.24 -0.03 -0.04 -0.04 7.38 7.51 2f77X5 PHE 35 HZ 0.31 -0.01 -0.04 -0.04 7.32 7.54 2f77X5 ASP 36 H 0.17 0.43 -0.24 -0.55 8.40 8.21 2f77X5 ASP 36 HA 0.12 -0.01 0.39 -0.75 4.63 4.37 2f77X5 ASP 36 HB2 0.10 0.10 0.14 -0.04 2.71 3.00 2f77X5 ASP 36 HB3 0.07 -0.01 -0.09 -0.04 2.70 2.63 2f77X5 PHE 37 H 0.19 0.67 -0.15 -0.55 8.34 8.49 2f77X5 PHE 37 HA 0.01 0.06 0.37 -0.75 4.62 4.31 2f77X5 PHE 37 HB2 0.10 -0.01 0.05 -0.04 3.15 3.25 2f77X5 PHE 37 HB3 0.08 0.08 0.13 -0.04 3.06 3.31 2f77X5 PHE 37 HD2 0.15 0.01 -0.10 -0.04 7.28 7.30 2f77X5 PHE 37 HE2 0.11 -0.00 -0.06 -0.04 7.38 7.38 2f77X5 PHE 37 HZ 0.47 0.01 -0.02 -0.04 7.32 7.74 2f77X5 VAL 38 H -0.07 0.53 -0.19 -0.55 8.24 7.97 2f77X5 VAL 38 HA -0.08 0.04 0.41 -0.75 4.13 3.74 2f77X5 VAL 38 HB -0.21 0.10 0.18 -0.04 2.12 2.15 2f77X5 VAL 38 HG13 -0.24 -0.02 -0.05 -0.04 0.97 0.62 2f77X5 VAL 38 HG23 -0.55 -0.03 0.00 -0.04 0.95 0.33 2f77X5 LYS 39 H -0.06 0.51 -0.14 -0.55 8.42 8.18 2f77X5 LYS 39 HA -0.20 0.00 0.45 -0.75 4.32 3.82 2f77X5 LYS 39 HB2 0.16 0.12 0.11 -0.04 1.87 2.22 2f77X5 LYS 39 HB3 0.08 -0.07 0.03 -0.04 1.79 1.79 2f77X5 LYS 39 HG2 -0.05 -0.05 0.04 -0.04 1.46 1.36 2f77X5 LYS 39 HG3 0.03 0.16 0.10 -0.04 1.46 1.70 2f77X5 LYS 39 HD2 0.15 0.00 -0.06 -0.04 1.69 1.74 2f77X5 LYS 39 HD3 0.18 -0.03 -0.01 -0.04 1.68 1.78 2f77X5 LYS 39 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 2f77X5 LYS 39 HE3 0.08 0.01 -0.04 -0.04 2.99 2.99 2f77X5 ASP 40 H -0.13 0.46 -0.44 -0.55 8.40 7.75 2f77X5 ASP 40 HA 0.01 -0.18 0.21 -0.75 4.63 3.91 2f77X5 ASP 40 HB2 -0.38 0.14 0.10 -0.04 2.71 2.53 2f77X5 ASP 40 HB3 -0.30 -0.01 -0.06 -0.04 2.70 2.30 2f77X5 THR 41 H -0.47 0.30 -0.58 -0.55 8.28 6.99 2f77X5 THR 41 HA -0.97 -0.06 0.36 -0.75 4.39 2.97 2f77X5 THR 41 HB -0.34 -0.02 0.21 -0.04 4.32 4.13 2f77X5 THR 41 HG23 -0.16 -0.02 0.07 -0.04 1.22 1.07 2f77X5 CYS 42 H -0.38 0.14 -0.15 -0.55 8.50 7.55 2f77X5 CYS 42 HA -0.15 0.18 0.92 -0.75 4.58 4.78 2f77X5 CYS 42 HB2 -0.25 -0.04 0.13 -0.04 2.97 2.78 2f77X5 CYS 42 HB3 -0.23 -0.06 0.03 -0.04 2.97 2.67 2f77X5 PRO 43 HA -0.66 -0.06 0.37 -0.51 4.44 3.58 2f77X5 PRO 43 HB2 -1.35 0.09 0.04 -0.04 2.28 1.02 2f77X5 PRO 43 HB3 -1.41 -0.10 0.11 -0.04 2.02 0.58 2f77X5 PRO 43 HG2 -0.46 -0.05 0.26 -0.04 2.03 1.73 2f77X5 PRO 43 HG3 -0.48 -0.08 0.15 -0.04 2.03 1.58 2f77X5 PRO 43 HD2 -0.37 -0.11 0.26 -0.04 3.68 3.42 2f77X5 PRO 43 HD3 -0.34 0.03 0.22 -0.04 3.65 3.52 2f77X5 TRP 44 H -0.32 0.26 -0.45 -0.55 7.97 6.92 2f77X5 TRP 44 HA -0.03 0.11 0.68 -0.75 4.62 4.63 2f77X5 TRP 44 HB2 -0.12 0.02 -0.01 -0.04 3.23 3.07 2f77X5 TRP 44 HB3 -0.05 -0.22 0.19 -0.04 3.23 3.12 2f77X5 TRP 44 HD1 -0.02 -0.02 0.12 -0.04 7.22 7.26 2f77X5 TRP 44 HE1 -0.03 -0.06 0.00 -0.04 10.20 10.07 2f77X5 TRP 44 HE3 -0.11 0.04 -0.29 -0.04 7.59 7.19 2f77X5 TRP 44 HZ2 -0.04 -0.03 -0.03 -0.04 7.44 7.31 2f77X5 TRP 44 HZ3 -0.07 -0.03 -0.08 -0.04 7.13 6.91 2f77X5 TRP 44 HH2 -0.05 -0.04 -0.03 -0.04 7.19 7.02 2f77X5 PHE 45 H 0.27 -0.11 0.13 -0.55 8.34 8.07 2f77X5 PHE 45 HA -0.13 0.16 0.38 -0.75 4.62 4.28 2f77X5 PHE 45 HB2 -0.03 -0.02 -0.49 -0.04 3.15 2.56 2f77X5 PHE 45 HB3 -0.09 -0.14 -0.09 -0.04 3.06 2.70 2f77X5 PHE 45 HD2 -0.30 -0.08 0.07 -0.04 7.28 6.93 2f77X5 PHE 45 HE2 -0.57 -0.11 0.10 -0.04 7.38 6.75 2f77X5 PHE 45 HZ -0.07 -0.17 0.05 -0.04 7.32 7.09 2f77X5 PRO 46 HA 0.07 0.07 0.33 -0.51 4.44 4.40 2f77X5 PRO 46 HB2 0.02 -0.01 0.01 -0.04 2.28 2.25 2f77X5 PRO 46 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 2f77X5 PRO 46 HG2 0.08 0.04 0.08 -0.04 2.03 2.18 2f77X5 PRO 46 HG3 0.09 0.06 0.06 -0.04 2.03 2.20 2f77X5 PRO 46 HD2 0.20 -0.13 0.24 -0.04 3.68 3.96 2f77X5 PRO 46 HD3 0.24 0.26 0.06 -0.04 3.65 4.16 2f77X5 GLN 47 H 0.03 -0.06 -0.25 -0.55 8.47 7.65 2f77X5 GLN 47 HA -0.03 -0.01 0.42 -0.75 4.36 3.99 2f77X5 GLN 47 HB2 -0.03 0.01 0.01 -0.04 2.15 2.10 2f77X5 GLN 47 HB3 -0.07 0.02 -0.04 -0.04 2.02 1.89 2f77X5 GLN 47 HG2 -0.15 -0.09 0.04 -0.04 2.40 2.16 2f77X5 GLN 47 HG3 -0.33 0.01 -0.01 -0.04 2.39 2.02 2f77X5 GLN 47 HE21 -0.12 -0.04 -0.07 -0.04 6.97 6.70 2f77X5 GLN 47 HE22 -0.11 0.01 -0.04 -0.04 7.69 7.51 2f77X5 GLU 48 H -0.01 0.14 0.25 -0.55 8.60 8.43 2f77X5 GLU 48 HA 0.05 0.17 0.71 -0.75 4.29 4.47 2f77X5 GLU 48 HB2 0.01 -0.03 -0.01 -0.04 2.09 2.02 2f77X5 GLU 48 HB3 -0.00 -0.08 0.06 -0.04 1.99 1.93 2f77X5 GLU 48 HG2 0.09 0.02 -0.04 -0.04 2.34 2.37 2f77X5 GLU 48 HG3 0.05 0.18 -0.75 -0.04 2.34 1.78 2f77X5 GLY 49 H -0.03 0.28 0.14 -0.55 8.43 8.28 2f77X5 GLY 49 HA2 -0.03 0.07 0.50 -0.51 4.01 4.04 2f77X5 GLY 49 HA3 -0.02 0.05 0.26 -0.51 4.01 3.78 2f77X5 THR 50 H -0.04 0.10 0.11 -0.55 8.28 7.90 2f77X5 THR 50 HA -0.10 0.07 0.44 -0.75 4.39 4.05 2f77X5 THR 50 HB -0.04 -0.03 0.09 -0.04 4.32 4.31 2f77X5 THR 50 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.95 2f77X5 ILE 51 H -0.14 0.20 0.17 -0.55 8.25 7.92 2f77X5 ILE 51 HA -0.05 0.12 0.88 -0.75 4.18 4.37 2f77X5 ILE 51 HB -0.38 0.11 -0.09 -0.04 1.89 1.48 2f77X5 ILE 51 HG12 -0.05 0.05 -0.03 -0.04 1.49 1.41 2f77X5 ILE 51 HG13 -0.12 0.02 -0.08 -0.04 1.21 0.98 2f77X5 ILE 51 HG23 -0.33 0.02 -0.20 -0.04 0.93 0.37 2f77X5 ILE 51 HD13 0.23 -0.01 -0.03 -0.04 0.88 1.02 2f77X5 ASP 52 H 0.05 0.10 0.13 -0.55 8.40 8.13 2f77X5 ASP 52 HA 0.06 0.13 0.58 -0.75 4.63 4.64 2f77X5 ASP 52 HB2 0.12 -0.08 0.23 -0.04 2.71 2.94 2f77X5 ASP 52 HB3 0.12 -0.07 0.18 -0.04 2.70 2.89 2f77X5 ILE 53 H 0.10 0.22 0.21 -0.55 8.25 8.23 2f77X5 ILE 53 HA 0.30 0.13 0.44 -0.75 4.18 4.29 2f77X5 ILE 53 HB 0.13 -0.01 0.05 -0.04 1.89 2.01 2f77X5 ILE 53 HG12 0.03 0.05 0.05 -0.04 1.49 1.58 2f77X5 ILE 53 HG13 0.05 -0.03 0.12 -0.04 1.21 1.31 2f77X5 ILE 53 HG23 0.29 0.01 0.03 -0.04 0.93 1.22 2f77X5 ILE 53 HD13 0.04 0.02 0.01 -0.04 0.88 0.91 2f77X5 LYS 54 H 0.16 0.12 -0.21 -0.55 8.42 7.93 2f77X5 LYS 54 HA 0.11 0.13 0.43 -0.75 4.32 4.24 2f77X5 LYS 54 HB2 0.13 -0.06 0.14 -0.04 1.87 2.03 2f77X5 LYS 54 HB3 0.09 0.08 0.04 -0.04 1.79 1.95 2f77X5 LYS 54 HG2 0.07 0.06 0.07 -0.04 1.46 1.61 2f77X5 LYS 54 HG3 0.09 -0.06 0.08 -0.04 1.46 1.53 2f77X5 LYS 54 HD2 0.07 -0.01 0.14 -0.04 1.69 1.85 2f77X5 LYS 54 HD3 0.06 0.15 0.12 -0.04 1.68 1.96 2f77X5 LYS 54 HE2 0.05 -0.09 0.12 -0.04 2.99 3.03 2f77X5 LYS 54 HE3 0.04 -0.02 0.12 -0.04 2.99 3.09 2f77X5 PHE 55 H 0.30 0.14 -0.28 -0.55 8.34 7.95 2f77X5 PHE 55 HA -0.01 0.09 0.43 -0.75 4.62 4.37 2f77X5 PHE 55 HB2 0.06 -0.08 0.08 -0.04 3.15 3.17 2f77X5 PHE 55 HB3 0.14 0.12 -0.03 -0.04 3.06 3.25 2f77X5 PHE 55 HD2 0.01 0.00 -0.09 -0.04 7.28 7.16 2f77X5 PHE 55 HE2 -0.49 0.03 -0.07 -0.04 7.38 6.81 2f77X5 PHE 55 HZ -0.50 0.04 -0.06 -0.04 7.32 6.76 2f77X5 TRP 56 H 0.43 0.24 -0.56 -0.55 7.97 7.53 2f77X5 TRP 56 HA 0.01 0.02 0.33 -0.75 4.62 4.23 2f77X5 TRP 56 HB2 0.49 0.02 0.09 -0.04 3.23 3.78 2f77X5 TRP 56 HB3 0.13 0.28 0.15 -0.04 3.23 3.75 2f77X5 TRP 56 HD1 -1.44 -0.04 0.07 -0.04 7.22 5.77 2f77X5 TRP 56 HE1 -0.54 0.00 -0.03 -0.04 10.20 9.59 2f77X5 TRP 56 HE3 0.08 0.05 0.00 -0.04 7.59 7.68 2f77X5 TRP 56 HZ2 0.08 0.00 -0.04 -0.04 7.44 7.44 2f77X5 TRP 56 HZ3 0.05 0.00 -0.02 -0.04 7.13 7.12 2f77X5 TRP 56 HH2 0.06 0.01 -0.02 -0.04 7.19 7.19 2f77X5 ARG 57 H -0.10 0.33 -0.36 -0.55 8.46 7.78 2f77X5 ARG 57 HA -0.78 0.04 0.40 -0.75 4.34 3.25 2f77X5 ARG 57 HB2 -0.23 0.12 0.12 -0.04 1.90 1.87 2f77X5 ARG 57 HB3 -0.30 -0.00 0.01 -0.04 1.80 1.47 2f77X5 ARG 57 HG2 -0.31 -0.00 0.04 -0.04 1.67 1.36 2f77X5 ARG 57 HG3 -0.43 -0.04 0.03 -0.04 1.67 1.18 2f77X5 ARG 57 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.15 2f77X5 ARG 57 HD3 -0.03 0.12 0.14 -0.04 3.22 3.41 2f77X5 ARG 58 H -0.44 0.21 -0.25 -0.55 8.46 7.42 2f77X5 ARG 58 HA -0.39 0.05 0.41 -0.75 4.34 3.66 2f77X5 ARG 58 HB2 -1.45 0.10 0.14 -0.04 1.90 0.66 2f77X5 ARG 58 HB3 -0.84 -0.01 -0.00 -0.04 1.80 0.90 2f77X5 ARG 58 HG2 -0.36 0.03 0.00 -0.04 1.67 1.29 2f77X5 ARG 58 HG3 -0.42 0.01 0.04 -0.04 1.67 1.26 2f77X5 ARG 58 HD2 -0.22 0.01 -0.05 -0.04 3.22 2.91 2f77X5 ARG 58 HD3 -0.81 -0.06 -0.02 -0.04 3.22 2.30 2f77X5 VAL 59 H -0.52 0.53 -0.19 -0.55 8.24 7.51 2f77X5 VAL 59 HA -0.26 0.01 0.40 -0.75 4.13 3.53 2f77X5 VAL 59 HB -0.77 0.13 0.15 -0.04 2.12 1.59 2f77X5 VAL 59 HG13 -1.29 -0.01 -0.10 -0.04 0.97 -0.47 2f77X5 VAL 59 HG23 0.10 -0.02 -0.04 -0.04 0.95 0.95 2f77X5 GLY 60 H -0.59 0.56 -0.16 -0.55 8.43 7.69 2f77X5 GLY 60 HA2 -0.29 0.01 0.36 -0.51 4.01 3.58 2f77X5 GLY 60 HA3 -0.36 0.07 0.31 -0.51 4.01 3.52 2f77X5 ASP 61 H -0.26 0.49 -0.15 -0.55 8.40 7.92 2f77X5 ASP 61 HA -0.06 0.02 0.42 -0.75 4.63 4.25 2f77X5 ASP 61 HB2 -0.19 0.09 0.16 -0.04 2.71 2.73 2f77X5 ASP 61 HB3 -0.10 -0.02 -0.01 -0.04 2.70 2.53 2f77X5 CYS 62 H -0.09 0.56 -0.24 -0.55 8.50 8.18 2f77X5 CYS 62 HA 0.05 0.01 0.46 -0.75 4.58 4.34 2f77X5 CYS 62 HB2 0.19 0.04 0.20 -0.04 2.97 3.35 2f77X5 CYS 62 HB3 0.38 -0.06 0.01 -0.04 2.97 3.26 2f77X5 PHE 63 H 0.35 0.89 0.06 -0.55 8.34 9.08 2f77X5 PHE 63 HA 0.29 0.00 0.39 -0.75 4.62 4.55 2f77X5 PHE 63 HB2 -0.09 0.16 0.15 -0.04 3.15 3.33 2f77X5 PHE 63 HB3 0.02 -0.02 -0.06 -0.04 3.06 2.97 2f77X5 PHE 63 HD2 0.11 -0.06 -0.04 -0.04 7.28 7.24 2f77X5 PHE 63 HE2 0.26 -0.01 -0.02 -0.04 7.38 7.57 2f77X5 PHE 63 HZ 0.30 0.04 -0.08 -0.04 7.32 7.54 2f77X5 GLN 64 H 0.22 0.62 -0.21 -0.55 8.47 8.56 2f77X5 GLN 64 HA 0.27 -0.01 0.39 -0.75 4.36 4.26 2f77X5 GLN 64 HB2 0.15 0.07 0.13 -0.04 2.15 2.46 2f77X5 GLN 64 HB3 0.08 0.08 0.11 -0.04 2.02 2.25 2f77X5 GLN 64 HG2 0.14 -0.03 -0.13 -0.04 2.40 2.34 2f77X5 GLN 64 HG3 0.09 -0.04 0.05 -0.04 2.39 2.44 2f77X5 GLN 64 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.93 2f77X5 GLN 64 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 2f77X5 ASP 65 H 0.10 0.47 -0.35 -0.55 8.40 8.07 2f77X5 ASP 65 HA 0.03 -0.02 0.40 -0.75 4.63 4.29 2f77X5 ASP 65 HB2 -0.05 0.12 0.19 -0.04 2.71 2.92 2f77X5 ASP 65 HB3 -0.21 0.10 0.17 -0.04 2.70 2.72 2f77X5 TYR 66 H 0.12 0.51 -0.14 -0.55 8.29 8.24 2f77X5 TYR 66 HA 0.17 -0.01 0.43 -0.75 4.56 4.40 2f77X5 TYR 66 HB2 -0.01 0.16 0.15 -0.04 3.06 3.32 2f77X5 TYR 66 HB3 0.01 -0.07 0.00 -0.04 2.98 2.88 2f77X5 TYR 66 HD2 0.11 0.05 -0.04 -0.04 7.15 7.23 2f77X5 TYR 66 HE2 0.14 -0.04 -0.04 -0.04 6.85 6.87 2f77X5 TYR 67 H 0.34 0.52 -0.28 -0.55 8.29 8.32 2f77X5 TYR 67 HA 0.15 0.17 0.40 -0.75 4.56 4.52 2f77X5 TYR 67 HB2 0.17 0.11 0.06 -0.04 3.06 3.35 2f77X5 TYR 67 HB3 0.15 0.15 0.23 -0.04 2.98 3.47 2f77X5 TYR 67 HD2 0.09 0.03 -0.17 -0.04 7.15 7.06 2f77X5 TYR 67 HE2 0.05 -0.04 -0.05 -0.04 6.85 6.77 2f77X5 ASN 68 H 0.22 0.53 -0.06 -0.55 8.53 8.68 2f77X5 ASN 68 HA -0.47 -0.00 0.33 -0.75 4.76 3.86 2f77X5 ASN 68 HB2 0.14 -0.04 0.09 -0.04 2.88 3.03 2f77X5 ASN 68 HB3 0.03 0.08 0.11 -0.04 2.79 2.96 2f77X5 ASN 68 HD21 -0.01 -0.00 -0.04 -0.04 7.03 6.94 2f77X5 ASN 68 HD22 -0.03 -0.04 -0.04 -0.04 7.74 7.58 2f77X5 THR 69 H -0.00 0.42 -0.31 -0.55 8.28 7.84 2f77X5 THR 69 HA -0.17 -0.02 0.40 -0.75 4.39 3.86 2f77X5 THR 69 HB 0.15 0.00 0.18 -0.04 4.32 4.61 2f77X5 THR 69 HG23 -0.35 -0.03 -0.04 -0.04 1.22 0.76 2f77X5 PHE 70 H 0.15 0.66 -0.03 -0.55 8.34 8.57 2f77X5 PHE 70 HA -0.03 0.13 0.92 -0.75 4.62 4.89 2f77X5 PHE 70 HB2 0.03 0.09 0.18 -0.04 3.15 3.42 2f77X5 PHE 70 HB3 -0.01 -0.12 0.00 -0.04 3.06 2.89 2f77X5 PHE 70 HD2 0.07 0.01 0.01 -0.04 7.28 7.34 2f77X5 PHE 70 HE2 0.07 -0.03 -0.02 -0.04 7.38 7.35 2f77X5 PHE 70 HZ 0.03 -0.04 -0.02 -0.04 7.32 7.25 2f77X5 GLY 71 H 0.09 0.21 0.37 -0.55 8.43 8.56 2f77X5 GLY 71 HA2 -0.38 0.15 0.36 -0.51 4.01 3.64 2f77X5 GLY 71 HA3 -0.02 0.08 0.85 -0.51 4.01 4.42 2f77X5 PRO 72 HA 0.33 0.23 0.14 -0.51 4.44 4.63 2f77X5 PRO 72 HB2 0.15 0.05 -0.04 -0.04 2.28 2.39 2f77X5 PRO 72 HB3 0.21 -0.09 0.14 -0.04 2.02 2.24 2f77X5 PRO 72 HG2 0.15 0.05 0.08 -0.04 2.03 2.27 2f77X5 PRO 72 HG3 0.33 0.05 0.09 -0.04 2.03 2.45 2f77X5 PRO 72 HD2 0.09 0.12 0.20 -0.04 3.68 4.05 2f77X5 PRO 72 HD3 0.09 0.20 0.23 -0.04 3.65 4.12 2f77X5 GLU 73 H 0.10 0.11 -0.45 -0.55 8.60 7.81 2f77X5 GLU 73 HA 0.06 0.05 0.29 -0.75 4.29 3.93 2f77X5 GLU 73 HB2 0.05 -0.03 -0.04 -0.04 2.09 2.03 2f77X5 GLU 73 HB3 0.00 0.05 -0.07 -0.04 1.99 1.93 2f77X5 GLU 73 HG2 0.04 0.01 -0.00 -0.04 2.34 2.34 2f77X5 GLU 73 HG3 0.06 -0.05 -0.00 -0.04 2.34 2.30 2f77X5 LYS 74 H 0.04 0.11 -0.28 -0.55 8.42 7.74 2f77X5 LYS 74 HA -0.16 0.05 0.36 -0.75 4.32 3.81 2f77X5 LYS 74 HB2 0.01 0.07 -0.01 -0.04 1.87 1.90 2f77X5 LYS 74 HB3 -0.25 -0.02 -0.02 -0.04 1.79 1.46 2f77X5 LYS 74 HG2 -0.13 -0.08 -0.02 -0.04 1.46 1.19 2f77X5 LYS 74 HG3 -0.38 0.01 0.01 -0.04 1.46 1.06 2f77X5 LYS 74 HD2 -0.40 0.01 0.01 -0.04 1.69 1.27 2f77X5 LYS 74 HD3 -0.28 0.01 -0.06 -0.04 1.68 1.31 2f77X5 LYS 74 HE2 -0.79 -0.00 -0.03 -0.04 2.99 2.13 2f77X5 LYS 74 HE3 -1.02 -0.01 -0.01 -0.04 2.99 1.91 2f77X5 VAL 75 H 0.09 0.15 -0.41 -0.55 8.24 7.52 2f77X5 VAL 75 HA 0.06 0.16 0.68 -0.75 4.13 4.28 2f77X5 VAL 75 HB 0.16 -0.07 0.04 -0.04 2.12 2.21 2f77X5 VAL 75 HG13 -0.83 -0.00 -0.20 -0.04 0.97 -0.10 2f77X5 VAL 75 HG23 0.19 0.01 0.04 -0.04 0.95 1.14 2f77X5 PRO 76 HA 0.22 0.06 0.63 -0.51 4.44 4.84 2f77X5 PRO 76 HB2 0.16 -0.21 0.16 -0.04 2.28 2.35 2f77X5 PRO 76 HB3 0.15 0.09 0.10 -0.04 2.02 2.32 2f77X5 PRO 76 HG2 0.22 -0.17 0.06 -0.04 2.03 2.10 2f77X5 PRO 76 HG3 0.15 0.15 0.06 -0.04 2.03 2.35 2f77X5 PRO 76 HD2 0.22 -0.01 0.15 -0.04 3.68 4.00 2f77X5 PRO 76 HD3 0.12 0.45 -0.11 -0.04 3.65 4.06 2f77X5 VAL 77 H 0.16 0.20 0.18 -0.55 8.24 8.22 2f77X5 VAL 77 HA 0.30 0.09 0.38 -0.75 4.13 4.15 2f77X5 VAL 77 HB 0.05 0.05 0.15 -0.04 2.12 2.33 2f77X5 VAL 77 HG13 0.08 -0.00 -0.02 -0.04 0.97 0.99 2f77X5 VAL 77 HG23 0.04 0.01 0.02 -0.04 0.95 0.97 2f77X5 THR 78 H 0.20 0.07 -0.49 -0.55 8.28 7.52 2f77X5 THR 78 HA 0.06 0.03 0.38 -0.75 4.39 4.11 2f77X5 THR 78 HB 0.15 0.04 0.06 -0.04 4.32 4.53 2f77X5 THR 78 HG23 0.12 -0.01 0.03 -0.04 1.22 1.32 2f77X5 ALA 79 H 0.37 0.44 -0.30 -0.55 8.40 8.36 2f77X5 ALA 79 HA 0.63 0.08 0.36 -0.75 4.34 4.66 2f77X5 ALA 79 HB3 0.41 0.05 0.03 -0.04 1.41 1.85 2f77X5 PHE 80 H 0.53 0.28 -0.34 -0.55 8.34 8.26 2f77X5 PHE 80 HA 0.27 0.03 0.44 -0.75 4.62 4.61 2f77X5 PHE 80 HB2 0.12 0.16 0.14 -0.04 3.15 3.54 2f77X5 PHE 80 HB3 0.15 -0.04 0.01 -0.04 3.06 3.14 2f77X5 PHE 80 HD2 0.16 0.01 0.01 -0.04 7.28 7.42 2f77X5 PHE 80 HE2 0.05 0.03 -0.07 -0.04 7.38 7.35 2f77X5 PHE 80 HZ 0.03 0.03 -0.04 -0.04 7.32 7.30 2f77X5 SER 81 H 0.25 0.37 -0.16 -0.55 8.46 8.38 2f77X5 SER 81 HA 0.08 -0.00 0.41 -0.75 4.49 4.22 2f77X5 SER 81 HB2 -0.01 -0.02 0.12 -0.04 3.95 4.00 2f77X5 SER 81 HB3 -0.25 0.14 0.19 -0.04 3.93 3.98 2f77X5 TYR 82 H 0.12 0.61 -0.11 -0.55 8.29 8.35 2f77X5 TYR 82 HA 0.13 0.01 0.42 -0.75 4.56 4.37 2f77X5 TYR 82 HB2 0.44 0.12 0.13 -0.04 3.06 3.70 2f77X5 TYR 82 HB3 0.34 -0.00 0.01 -0.04 2.98 3.30 2f77X5 TYR 82 HD2 0.23 -0.01 -0.08 -0.04 7.15 7.25 2f77X5 TYR 82 HE2 -0.09 -0.04 -0.05 -0.04 6.85 6.62 2f77X5 TRP 83 H 0.50 0.44 -0.28 -0.55 7.97 8.09 2f77X5 TRP 83 HA -0.03 0.00 0.44 -0.75 4.62 4.28 2f77X5 TRP 83 HB2 -0.00 0.17 0.16 -0.04 3.23 3.52 2f77X5 TRP 83 HB3 -0.02 0.05 0.07 -0.04 3.23 3.29 2f77X5 TRP 83 HD1 -0.86 -0.00 -0.11 -0.04 7.22 6.21 2f77X5 TRP 83 HE1 -0.72 -0.05 -0.01 -0.04 10.20 9.37 2f77X5 TRP 83 HE3 -0.56 0.10 -0.03 -0.04 7.59 7.05 2f77X5 TRP 83 HZ2 0.07 -0.06 -0.10 -0.04 7.44 7.31 2f77X5 TRP 83 HZ3 -2.19 0.04 -0.05 -0.04 7.13 4.89 2f77X5 TRP 83 HH2 -0.19 -0.03 -0.08 -0.04 7.19 6.85 2f77X5 ASN 84 H 0.22 0.62 -0.21 -0.55 8.53 8.62 2f77X5 ASN 84 HA -0.02 -0.04 0.41 -0.75 4.76 4.36 2f77X5 ASN 84 HB2 0.07 0.24 0.23 -0.04 2.88 3.37 2f77X5 ASN 84 HB3 0.02 -0.06 0.01 -0.04 2.79 2.72 2f77X5 ASN 84 HD21 0.16 -0.07 -0.09 -0.04 7.03 7.00 2f77X5 ASN 84 HD22 0.12 -0.03 -0.08 -0.04 7.74 7.71 2f77X5 LEU 85 H 0.03 0.47 -0.24 -0.55 8.37 8.08 2f77X5 LEU 85 HA -0.03 -0.00 0.45 -0.75 4.35 4.01 2f77X5 LEU 85 HB2 0.05 0.21 0.16 -0.04 1.64 2.02 2f77X5 LEU 85 HB3 0.01 -0.05 0.03 -0.04 1.64 1.58 2f77X5 LEU 85 HG 0.00 0.12 0.08 -0.04 1.64 1.80 2f77X5 LEU 85 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 2f77X5 LEU 85 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 2f77X5 ILE 86 H -0.14 0.43 -0.22 -0.55 8.25 7.77 2f77X5 ILE 86 HA -0.19 0.00 0.44 -0.75 4.18 3.67 2f77X5 ILE 86 HB -0.75 0.17 0.24 -0.04 1.89 1.51 2f77X5 ILE 86 HG12 -0.17 0.05 0.06 -0.04 1.49 1.38 2f77X5 ILE 86 HG13 -0.53 0.00 0.03 -0.04 1.21 0.67 2f77X5 ILE 86 HG23 -0.61 -0.04 -0.07 -0.04 0.93 0.18 2f77X5 ILE 86 HD13 -0.25 -0.02 0.05 -0.04 0.88 0.62 2f77X5 LYS 87 H -0.29 0.61 -0.13 -0.55 8.42 8.05 2f77X5 LYS 87 HA -0.24 -0.03 0.40 -0.75 4.32 3.70 2f77X5 LYS 87 HB2 -0.21 0.19 0.21 -0.04 1.87 2.02 2f77X5 LYS 87 HB3 -0.19 -0.03 -0.00 -0.04 1.79 1.53 2f77X5 LYS 87 HG2 -0.36 -0.07 0.06 -0.04 1.46 1.06 2f77X5 LYS 87 HG3 -0.50 0.04 0.04 -0.04 1.46 0.99 2f77X5 LYS 87 HD2 -0.39 -0.01 0.01 -0.04 1.69 1.26 2f77X5 LYS 87 HD3 -1.43 -0.04 -0.01 -0.04 1.68 0.16 2f77X5 LYS 87 HE2 -0.30 0.07 -0.14 -0.04 2.99 2.58 2f77X5 LYS 87 HE3 -0.20 0.03 0.03 -0.04 2.99 2.81 2f77X5 GLU 88 H -0.11 0.46 -0.23 -0.55 8.60 8.17 2f77X5 GLU 88 HA -0.06 0.00 0.45 -0.75 4.29 3.92 2f77X5 GLU 88 HB2 -0.05 0.15 0.16 -0.04 2.09 2.31 2f77X5 GLU 88 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.91 2f77X5 GLU 88 HG2 -0.04 -0.05 0.03 -0.04 2.34 2.25 2f77X5 GLU 88 HG3 -0.06 0.13 0.09 -0.04 2.34 2.46 2f77X5 LEU 89 H -0.10 0.48 -0.21 -0.55 8.37 8.00 2f77X5 LEU 89 HA -0.05 0.01 0.42 -0.75 4.35 3.97 2f77X5 LEU 89 HB2 -0.10 0.12 0.25 -0.04 1.64 1.87 2f77X5 LEU 89 HB3 -0.08 -0.06 -0.02 -0.04 1.64 1.45 2f77X5 LEU 89 HG -0.04 -0.04 0.02 -0.04 1.64 1.54 2f77X5 LEU 89 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.87 2f77X5 LEU 89 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.74 2f77X5 ILE 90 H -0.12 0.65 0.03 -0.55 8.25 8.26 2f77X5 ILE 90 HA -0.06 0.00 0.45 -0.75 4.18 3.82 2f77X5 ILE 90 HB -0.06 -0.08 0.05 -0.04 1.89 1.76 2f77X5 ILE 90 HG12 -0.14 0.20 0.29 -0.04 1.49 1.81 2f77X5 ILE 90 HG13 -0.08 0.02 -0.00 -0.04 1.21 1.11 2f77X5 ILE 90 HG23 -0.13 0.03 0.09 -0.04 0.93 0.88 2f77X5 ILE 90 HD13 -0.15 -0.02 -0.02 -0.04 0.88 0.65 2f77X5 ASP 91 H -0.08 0.58 -0.08 -0.55 8.40 8.28 2f77X5 ASP 91 HA -0.03 -0.05 0.41 -0.75 4.63 4.21 2f77X5 ASP 91 HB2 -0.05 0.02 0.23 -0.04 2.71 2.86 2f77X5 ASP 91 HB3 -0.03 -0.08 0.01 -0.04 2.70 2.56 2f77X5 LYS 92 H -0.04 0.56 -0.10 -0.55 8.42 8.29 2f77X5 LYS 92 HA -0.02 -0.05 0.41 -0.75 4.32 3.91 2f77X5 LYS 92 HB2 -0.03 0.15 0.19 -0.04 1.87 2.13 2f77X5 LYS 92 HB3 -0.02 -0.11 0.03 -0.04 1.79 1.65 2f77X5 LYS 92 HG2 -0.02 -0.08 0.05 -0.04 1.46 1.37 2f77X5 LYS 92 HG3 -0.03 0.03 0.15 -0.04 1.46 1.57 2f77X5 LYS 92 HD2 -0.03 0.03 -0.04 -0.04 1.69 1.61 2f77X5 LYS 92 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.57 2f77X5 LYS 92 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 2f77X5 LYS 92 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 2f77X5 LYS 93 H -0.03 0.43 -0.25 -0.55 8.42 8.00 2f77X5 LYS 93 HA -0.02 -0.05 0.55 -0.75 4.32 4.05 2f77X5 LYS 93 HB2 -0.03 0.09 0.17 -0.04 1.87 2.05 2f77X5 LYS 93 HB3 -0.02 -0.11 -0.05 -0.04 1.79 1.56 2f77X5 LYS 93 HG2 -0.02 -0.07 0.01 -0.04 1.46 1.34 2f77X5 LYS 93 HG3 -0.03 0.10 0.10 -0.04 1.46 1.59 2f77X5 LYS 93 HD2 -0.04 -0.01 -0.09 -0.04 1.69 1.50 2f77X5 LYS 93 HD3 -0.03 -0.07 -0.04 -0.04 1.68 1.50 2f77X5 LYS 93 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2f77X5 LYS 93 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 2f77X5 GLU 94 H -0.01 0.07 0.14 -0.55 8.60 8.25 2f77X5 GLU 94 HA -0.01 0.19 0.75 -0.75 4.29 4.46 2f77X5 GLU 94 HB2 -0.01 -0.07 0.27 -0.04 2.09 2.24 2f77X5 GLU 94 HB3 -0.00 -0.01 0.12 -0.04 1.99 2.05 2f77X5 GLU 94 HG2 -0.01 0.09 0.04 -0.04 2.34 2.42 2f77X5 GLU 94 HG3 -0.00 -0.07 0.07 -0.04 2.34 2.29 2f77X5 VAL 95 H -0.01 0.32 0.06 -0.55 8.24 8.07 2f77X5 VAL 95 HA -0.01 0.20 0.85 -0.75 4.13 4.42 2f77X5 VAL 95 HB -0.02 0.04 -0.17 -0.04 2.12 1.93 2f77X5 VAL 95 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.80 2f77X5 VAL 95 HG23 -0.01 0.05 0.06 -0.04 0.95 1.01 2f77X5 ASN 96 H -0.00 0.11 0.02 -0.55 8.53 8.11 2f77X5 ASN 96 HA 0.01 0.25 0.96 -0.75 4.76 5.23 2f77X5 ASN 96 HB2 0.01 0.02 -0.04 -0.04 2.88 2.83 2f77X5 ASN 96 HB3 0.01 -0.08 0.20 -0.04 2.79 2.88 2f77X5 ASN 96 HD21 0.01 -0.05 0.02 -0.04 7.03 6.97 2f77X5 ASN 96 HD22 0.01 0.02 0.06 -0.04 7.74 7.79 2f77X5 PRO 97 HA 0.02 0.06 0.56 -0.51 4.44 4.57 2f77X5 PRO 97 HB2 0.04 -0.14 0.06 -0.04 2.28 2.20 2f77X5 PRO 97 HB3 0.00 0.10 0.08 -0.04 2.02 2.16 2f77X5 PRO 97 HG2 0.02 -0.01 0.09 -0.04 2.03 2.10 2f77X5 PRO 97 HG3 0.00 0.19 0.02 -0.04 2.03 2.20 2f77X5 PRO 97 HD2 0.01 0.13 0.18 -0.04 3.68 3.97 2f77X5 PRO 97 HD3 0.00 0.20 -0.43 -0.04 3.65 3.37 2f77X5 GLN 98 H 0.03 0.20 0.07 -0.55 8.47 8.22 2f77X5 GLN 98 HA 0.05 0.11 0.83 -0.75 4.36 4.60 2f77X5 GLN 98 HB2 0.03 0.06 0.00 -0.04 2.15 2.20 2f77X5 GLN 98 HB3 0.04 0.01 0.05 -0.04 2.02 2.07 2f77X5 GLN 98 HG2 0.06 -0.04 -0.03 -0.04 2.40 2.36 2f77X5 GLN 98 HG3 0.05 -0.06 -0.09 -0.04 2.39 2.25 2f77X5 GLN 98 HE21 0.07 -0.05 -0.04 -0.04 6.97 6.91 2f77X5 GLN 98 HE22 0.05 0.05 -0.02 -0.04 7.69 7.73 2f77X5 VAL 99 H 0.04 0.13 0.07 -0.55 8.24 7.93 2f77X5 VAL 99 HA 0.03 0.11 0.49 -0.75 4.13 4.00 2f77X5 VAL 99 HB 0.03 0.00 0.22 -0.04 2.12 2.33 2f77X5 VAL 99 HG13 0.02 0.01 -0.01 -0.04 0.97 0.95 2f77X5 VAL 99 HG23 0.04 -0.01 -0.00 -0.04 0.95 0.93 2f77X5 MET 100 H 0.02 0.57 0.02 -0.55 8.47 8.53 2f77X5 MET 100 HA 0.01 0.17 0.45 -0.75 4.52 4.40 2f77X5 MET 100 HB2 0.02 0.03 -0.35 -0.04 2.15 1.80 2f77X5 MET 100 HB3 0.02 0.01 -0.09 -0.04 2.03 1.93 2f77X5 MET 100 HG2 0.01 0.01 0.03 -0.04 2.63 2.63 2f77X5 MET 100 HG3 0.01 0.03 0.05 -0.04 2.56 2.60 2f77X5 MET 100 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06