============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 4 1.000 -23.097 16.991 -51.808 -99.200 -91.000 PHE 18 1.000 -57.500 5.546 -55.286 -99.200 -91.000 HIS 19 0.900 -58.405 8.134 -60.883 -99.200 -91.000 HIS 43 0.900 -48.165 2.694 -7.842 -99.200 -91.000 PHE 86 1.000 -35.797 -10.856 24.026 -99.200 -91.000 TRP 88 1.040 -29.845 -11.718 18.722 -99.200 -91.000 TRP6 88 1.020 -28.947 -9.924 17.409 -99.200 -91.000 HIS 89 0.900 -26.632 -7.883 27.183 -99.200 -91.000 HIS 90 0.900 -29.867 -11.379 29.185 -99.200 -91.000 PHE 92 1.000 -29.936 -12.250 35.058 -99.200 -91.000 PHE 101 1.000 -15.082 -15.206 46.879 -99.200 -91.000 PHE 102 1.000 -18.661 -12.048 50.442 -99.200 -91.000 HIS 103 0.900 -17.768 -22.426 52.976 -99.200 -91.000 PHE 109 1.000 -22.645 -27.614 63.630 -99.200 -91.000 PHE 110 1.000 -15.074 -23.912 70.596 -99.200 -91.000 HIS 115 0.900 -6.222 -34.145 77.307 -99.200 -91.000 PHE 117 1.000 -10.077 -41.965 81.035 -99.200 -91.000 PHE 127 1.000 -14.512 -16.803 95.320 -99.200 -91.000 HIS 143 0.900 -18.438 -25.238 123.505 -99.200 -91.000 PHE 147 1.000 -24.188 -37.923 132.106 -99.200 -91.000 HIS 165 0.900 -11.999 -58.710 168.947 -99.200 -91.000 PHE 166 1.000 -9.035 -59.639 162.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bafA6 MET 1 HA 0.01 -0.03 0.14 -0.75 4.52 3.89 2bafA6 MET 1 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.12 2bafA6 MET 1 HB3 0.00 -0.02 0.14 -0.04 2.03 2.11 2bafA6 MET 1 HG2 0.00 -0.00 0.05 -0.04 2.63 2.64 2bafA6 MET 1 HG3 0.00 0.00 0.05 -0.04 2.56 2.58 2bafA6 MET 1 HE3 -0.00 -0.00 0.03 -0.04 2.10 2.08 2bafA6 GLY 2 H 0.04 0.38 0.16 -0.55 8.43 8.46 2bafA6 GLY 2 HA2 0.04 0.04 0.41 -0.51 4.01 3.98 2bafA6 GLY 2 HA3 0.06 0.05 0.37 -0.51 4.01 3.98 2bafA6 THR 3 H 0.05 0.17 0.10 -0.55 8.28 8.05 2bafA6 THR 3 HA 0.04 0.14 0.44 -0.75 4.39 4.25 2bafA6 THR 3 HB 0.01 0.02 0.19 -0.04 4.32 4.50 2bafA6 THR 3 HG23 0.02 0.00 0.04 -0.04 1.22 1.24 2bafA6 PHE 4 H 0.18 0.16 -1.21 -0.55 8.34 6.92 2bafA6 PHE 4 HA 0.00 0.03 0.49 -0.75 4.62 4.38 2bafA6 PHE 4 HB2 0.00 -0.04 -0.00 -0.04 3.15 3.07 2bafA6 PHE 4 HB3 0.00 0.05 0.11 -0.04 3.06 3.18 2bafA6 PHE 4 HD2 0.00 -0.00 -0.09 -0.04 7.28 7.15 2bafA6 PHE 4 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 2bafA6 PHE 4 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.21 2bafA6 ARG 5 H -0.34 0.30 0.28 -0.55 8.46 8.14 2bafA6 ARG 5 HA -0.16 0.05 0.46 -0.75 4.34 3.94 2bafA6 ARG 5 HB2 -0.04 -0.03 -0.07 -0.04 1.90 1.71 2bafA6 ARG 5 HB3 -0.00 0.19 -0.16 -0.04 1.80 1.79 2bafA6 ARG 5 HG2 -0.04 0.14 -0.42 -0.04 1.67 1.30 2bafA6 ARG 5 HG3 -0.07 -0.11 -0.14 -0.04 1.67 1.32 2bafA6 ARG 5 HD2 -0.02 -0.01 -0.13 -0.04 3.22 3.03 2bafA6 ARG 5 HD3 0.00 0.04 -0.15 -0.04 3.22 3.07 2bafA6 GLU 6 H -0.11 0.18 0.05 -0.55 8.60 8.18 2bafA6 GLU 6 HA -0.13 0.10 0.67 -0.75 4.29 4.17 2bafA6 GLU 6 HB2 -0.05 0.02 0.21 -0.04 2.09 2.22 2bafA6 GLU 6 HB3 -0.06 0.01 0.04 -0.04 1.99 1.93 2bafA6 GLU 6 HG2 -0.14 -0.05 -0.04 -0.04 2.34 2.06 2bafA6 GLU 6 HG3 -0.06 0.02 0.01 -0.04 2.34 2.27 2bafA6 GLU 7 H -0.08 0.30 0.03 -0.55 8.60 8.31 2bafA6 GLU 7 HA -0.03 0.07 0.41 -0.75 4.29 3.98 2bafA6 GLU 7 HB2 -0.04 0.04 0.10 -0.04 2.09 2.15 2bafA6 GLU 7 HB3 -0.04 -0.09 0.24 -0.04 1.99 2.06 2bafA6 GLU 7 HG2 -0.02 0.00 0.00 -0.04 2.34 2.29 2bafA6 GLU 7 HG3 -0.02 0.01 -0.17 -0.04 2.34 2.11 2bafA6 GLY 8 H -0.04 0.19 0.12 -0.55 8.43 8.16 2bafA6 GLY 8 HA2 -0.03 0.00 0.25 -0.51 4.01 3.73 2bafA6 GLY 8 HA3 -0.02 0.15 0.49 -0.51 4.01 4.11 2bafA6 SER 9 H -0.02 -0.17 0.19 -0.55 8.46 7.91 2bafA6 SER 9 HA -0.01 0.13 0.41 -0.75 4.49 4.26 2bafA6 SER 9 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 2bafA6 SER 9 HB3 -0.02 0.18 -0.06 -0.04 3.93 3.99 2bafA6 VAL 10 H -0.01 -0.22 0.16 -0.55 8.24 7.61 2bafA6 VAL 10 HA -0.01 0.14 0.47 -0.75 4.13 3.97 2bafA6 VAL 10 HB -0.01 0.04 0.22 -0.04 2.12 2.33 2bafA6 VAL 10 HG13 -0.01 -0.00 0.06 -0.04 0.97 0.98 2bafA6 VAL 10 HG23 -0.01 -0.02 0.08 -0.04 0.95 0.96 2bafA6 SER 11 H -0.01 1.01 -0.22 -0.55 8.46 8.69 2bafA6 SER 11 HA -0.01 0.08 0.41 -0.75 4.49 4.22 2bafA6 SER 11 HB2 -0.01 -0.15 0.06 -0.04 3.95 3.82 2bafA6 SER 11 HB3 -0.01 0.13 -0.30 -0.04 3.93 3.72 2bafA6 SER 12 H -0.01 0.07 -0.02 -0.55 8.46 7.96 2bafA6 SER 12 HA -0.00 0.10 0.52 -0.75 4.49 4.35 2bafA6 SER 12 HB2 -0.00 0.18 -0.09 -0.04 3.95 3.99 2bafA6 SER 12 HB3 -0.00 -0.06 0.00 -0.04 3.93 3.83 2bafA6 GLY 13 H -0.01 0.28 0.14 -0.55 8.43 8.31 2bafA6 GLY 13 HA2 -0.00 0.06 0.49 -0.51 4.01 4.04 2bafA6 GLY 13 HA3 -0.01 0.07 0.34 -0.51 4.01 3.90 2bafA6 THR 14 H -0.00 0.16 0.13 -0.55 8.28 8.02 2bafA6 THR 14 HA -0.01 0.06 0.36 -0.75 4.39 4.05 2bafA6 THR 14 HB -0.00 -0.01 0.04 -0.04 4.32 4.30 2bafA6 THR 14 HG23 -0.00 0.00 0.02 -0.04 1.22 1.20 2bafA6 LYS 15 H -0.01 -0.12 -0.63 -0.55 8.42 7.10 2bafA6 LYS 15 HA -0.02 -0.04 0.32 -0.75 4.32 3.83 2bafA6 LYS 15 HB2 -0.03 0.07 -0.02 -0.04 1.87 1.85 2bafA6 LYS 15 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.71 2bafA6 LYS 15 HG2 -0.01 -0.21 -0.14 -0.04 1.46 1.06 2bafA6 LYS 15 HG3 -0.02 0.14 -0.23 -0.04 1.46 1.32 2bafA6 LYS 15 HD2 -0.01 0.06 -0.08 -0.04 1.69 1.62 2bafA6 LYS 15 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 2bafA6 LYS 15 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.89 2bafA6 LYS 15 HE3 -0.00 -0.04 -0.14 -0.04 2.99 2.76 2bafA6 GLN 16 H -0.06 0.00 0.12 -0.55 8.47 7.99 2bafA6 GLN 16 HA -0.03 0.09 0.40 -0.75 4.36 4.06 2bafA6 GLN 16 HB2 -0.19 -0.03 -0.05 -0.04 2.15 1.83 2bafA6 GLN 16 HB3 -0.08 0.00 -0.00 -0.04 2.02 1.90 2bafA6 GLN 16 HG2 -0.04 -0.03 0.10 -0.04 2.40 2.40 2bafA6 GLN 16 HG3 -0.04 -0.02 0.02 -0.04 2.39 2.31 2bafA6 GLN 16 HE21 -0.02 0.01 0.04 -0.04 6.97 6.96 2bafA6 GLN 16 HE22 -0.01 0.00 0.04 -0.04 7.69 7.69 2bafA6 GLU 17 H -0.01 0.11 0.14 -0.55 8.60 8.28 2bafA6 GLU 17 HA 0.01 0.11 0.43 -0.75 4.29 4.09 2bafA6 GLU 17 HB2 0.04 -0.01 0.06 -0.04 2.09 2.14 2bafA6 GLU 17 HB3 0.03 0.01 0.03 -0.04 1.99 2.02 2bafA6 GLU 17 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 2bafA6 GLU 17 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 2bafA6 PHE 18 H 0.01 0.06 -0.19 -0.55 8.34 7.67 2bafA6 PHE 18 HA -0.16 0.04 0.39 -0.75 4.62 4.13 2bafA6 PHE 18 HB2 -0.04 0.14 -0.21 -0.04 3.15 3.00 2bafA6 PHE 18 HB3 -0.03 -0.04 -0.17 -0.04 3.06 2.79 2bafA6 PHE 18 HD2 0.00 0.09 -0.06 -0.04 7.28 7.27 2bafA6 PHE 18 HE2 0.04 -0.02 0.04 -0.04 7.38 7.39 2bafA6 PHE 18 HZ 0.04 -0.06 0.01 -0.04 7.32 7.27 2bafA6 HIS 19 H -1.07 0.11 0.05 -0.55 8.41 6.96 2bafA6 HIS 19 HA -0.17 -0.03 0.37 -0.75 4.63 4.04 2bafA6 HIS 19 HB2 -0.55 0.03 0.07 -0.04 3.26 2.78 2bafA6 HIS 19 HB3 -0.21 -0.01 0.05 -0.04 3.20 2.98 2bafA6 HIS 19 HD2 -0.11 -0.01 0.01 -0.04 6.97 6.82 2bafA6 HIS 19 HE1 -0.10 0.02 -0.01 -0.04 7.75 7.62 2bafA6 THR 20 H 0.03 0.03 0.14 -0.55 8.28 7.93 2bafA6 THR 20 HA 0.05 -0.07 0.40 -0.75 4.39 4.01 2bafA6 THR 20 HB 0.12 0.20 0.08 -0.04 4.32 4.68 2bafA6 THR 20 HG23 0.07 -0.01 -0.03 -0.04 1.22 1.20 2bafA6 GLY 21 H 0.06 0.06 -0.00 -0.55 8.43 8.00 2bafA6 GLY 21 HA2 0.09 0.01 0.37 -0.51 4.01 3.97 2bafA6 GLY 21 HA3 0.14 0.13 0.28 -0.51 4.01 4.05 2bafA6 LYS 22 H 0.04 0.31 0.10 -0.55 8.42 8.32 2bafA6 LYS 22 HA 0.02 0.08 0.65 -0.75 4.32 4.33 2bafA6 LYS 22 HB2 0.02 0.03 -0.19 -0.04 1.87 1.69 2bafA6 LYS 22 HB3 0.02 0.02 -0.01 -0.04 1.79 1.77 2bafA6 LYS 22 HG2 0.01 0.01 -0.08 -0.04 1.46 1.36 2bafA6 LYS 22 HG3 0.01 -0.02 0.12 -0.04 1.46 1.54 2bafA6 LYS 22 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 2bafA6 LYS 22 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2bafA6 LYS 22 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2bafA6 LYS 22 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 2bafA6 LEU 23 H 0.01 0.11 0.08 -0.55 8.37 8.03 2bafA6 LEU 23 HA 0.01 -0.04 0.37 -0.75 4.35 3.93 2bafA6 LEU 23 HB2 0.01 -0.06 -0.18 -0.04 1.64 1.37 2bafA6 LEU 23 HB3 0.01 0.17 0.27 -0.04 1.64 2.05 2bafA6 LEU 23 HG 0.00 -0.03 0.04 -0.04 1.64 1.62 2bafA6 LEU 23 HD13 0.00 0.00 0.01 -0.04 0.93 0.91 2bafA6 LEU 23 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 2bafA6 VAL 24 H 0.00 0.08 -0.10 -0.55 8.24 7.68 2bafA6 VAL 24 HA -0.00 0.13 0.68 -0.75 4.13 4.19 2bafA6 VAL 24 HB 0.00 -0.07 -0.01 -0.04 2.12 2.00 2bafA6 VAL 24 HG13 -0.02 0.03 -0.05 -0.04 0.97 0.89 2bafA6 VAL 24 HG23 0.01 0.01 -0.41 -0.04 0.95 0.52 2bafA6 THR 25 H -0.00 0.12 0.03 -0.55 8.28 7.88 2bafA6 THR 25 HA -0.00 -0.01 0.40 -0.75 4.39 4.02 2bafA6 THR 25 HB -0.00 0.01 0.12 -0.04 4.32 4.40 2bafA6 THR 25 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.18 2bafA6 THR 26 H -0.01 -0.24 0.26 -0.55 8.28 7.74 2bafA6 THR 26 HA -0.01 0.13 0.45 -0.75 4.39 4.21 2bafA6 THR 26 HB -0.01 -0.06 -0.08 -0.04 4.32 4.13 2bafA6 THR 26 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.18 2bafA6 LYS 27 H -0.01 -0.26 0.21 -0.55 8.42 7.81 2bafA6 LYS 27 HA -0.01 0.06 0.40 -0.75 4.32 4.02 2bafA6 LYS 27 HB2 -0.00 -0.06 0.15 -0.04 1.87 1.92 2bafA6 LYS 27 HB3 -0.00 0.07 -0.00 -0.04 1.79 1.82 2bafA6 LYS 27 HG2 -0.00 0.08 0.07 -0.04 1.46 1.57 2bafA6 LYS 27 HG3 -0.00 -0.14 0.17 -0.04 1.46 1.45 2bafA6 LYS 27 HD2 -0.00 0.02 0.04 -0.04 1.69 1.71 2bafA6 LYS 27 HD3 -0.00 -0.03 0.05 -0.04 1.68 1.66 2bafA6 LYS 27 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2bafA6 LYS 27 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2bafA6 GLY 28 H -0.01 0.11 0.19 -0.55 8.43 8.18 2bafA6 GLY 28 HA2 -0.01 0.09 0.46 -0.51 4.01 4.04 2bafA6 GLY 28 HA3 -0.01 0.00 0.45 -0.51 4.01 3.95 2bafA6 ASP 29 H -0.00 0.63 0.20 -0.55 8.40 8.68 2bafA6 ASP 29 HA -0.00 0.12 0.44 -0.75 4.63 4.43 2bafA6 ASP 29 HB2 -0.00 -0.19 0.14 -0.04 2.71 2.61 2bafA6 ASP 29 HB3 -0.00 0.01 0.03 -0.04 2.70 2.69 2bafA6 LYS 30 H -0.00 0.09 -0.02 -0.55 8.42 7.94 2bafA6 LYS 30 HA -0.00 0.03 0.44 -0.75 4.32 4.03 2bafA6 LYS 30 HB2 -0.00 0.23 -0.21 -0.04 1.87 1.85 2bafA6 LYS 30 HB3 -0.00 -0.03 0.08 -0.04 1.79 1.79 2bafA6 LYS 30 HG2 -0.00 -0.00 -0.04 -0.04 1.46 1.37 2bafA6 LYS 30 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 2bafA6 LYS 30 HD2 -0.00 0.03 -0.00 -0.04 1.69 1.68 2bafA6 LYS 30 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 2bafA6 LYS 30 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2bafA6 LYS 30 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2bafA6 GLU 31 H -0.00 -0.06 0.12 -0.55 8.60 8.11 2bafA6 GLU 31 HA -0.00 0.26 0.77 -0.75 4.29 4.57 2bafA6 GLU 31 HB2 -0.00 -0.07 0.05 -0.04 2.09 2.03 2bafA6 GLU 31 HB3 -0.00 0.06 0.01 -0.04 1.99 2.01 2bafA6 GLU 31 HG2 -0.00 -0.25 -0.51 -0.04 2.34 1.53 2bafA6 GLU 31 HG3 -0.00 0.02 -0.07 -0.04 2.34 2.25 2bafA6 LEU 32 H -0.00 -0.03 0.15 -0.55 8.37 7.94 2bafA6 LEU 32 HA -0.00 0.15 0.51 -0.75 4.35 4.25 2bafA6 LEU 32 HB2 -0.00 -0.05 0.10 -0.04 1.64 1.65 2bafA6 LEU 32 HB3 -0.00 0.06 0.04 -0.04 1.64 1.70 2bafA6 LEU 32 HG -0.00 0.06 0.03 -0.04 1.64 1.69 2bafA6 LEU 32 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.82 2bafA6 LEU 32 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2bafA6 LEU 33 H -0.00 -0.11 -0.28 -0.55 8.37 7.43 2bafA6 LEU 33 HA -0.00 0.13 0.57 -0.75 4.35 4.30 2bafA6 LEU 33 HB2 -0.00 -0.08 0.08 -0.04 1.64 1.59 2bafA6 LEU 33 HB3 -0.00 0.09 0.02 -0.04 1.64 1.71 2bafA6 LEU 33 HG -0.00 0.07 -0.03 -0.04 1.64 1.64 2bafA6 LEU 33 HD13 -0.00 -0.03 -0.16 -0.04 0.93 0.69 2bafA6 LEU 33 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.84 2bafA6 ILE 34 H -0.00 0.30 0.07 -0.55 8.25 8.06 2bafA6 ILE 34 HA -0.00 0.08 0.39 -0.75 4.18 3.90 2bafA6 ILE 34 HB -0.00 -0.14 0.02 -0.04 1.89 1.73 2bafA6 ILE 34 HG12 -0.00 0.11 0.14 -0.04 1.49 1.70 2bafA6 ILE 34 HG13 -0.00 -0.01 -0.06 -0.04 1.21 1.10 2bafA6 ILE 34 HG23 -0.00 0.04 -0.02 -0.04 0.93 0.90 2bafA6 ILE 34 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 2bafA6 ASP 35 H -0.00 0.09 -0.01 -0.55 8.40 7.93 2bafA6 ASP 35 HA -0.00 0.12 0.48 -0.75 4.63 4.47 2bafA6 ASP 35 HB2 -0.00 -0.01 0.12 -0.04 2.71 2.77 2bafA6 ASP 35 HB3 -0.00 0.14 -0.20 -0.04 2.70 2.60 2bafA6 ASN 36 H -0.00 0.12 -0.11 -0.55 8.53 7.99 2bafA6 ASN 36 HA 0.00 0.18 0.58 -0.75 4.76 4.77 2bafA6 ASN 36 HB2 0.00 -0.13 0.11 -0.04 2.88 2.82 2bafA6 ASN 36 HB3 0.00 -0.05 0.10 -0.04 2.79 2.80 2bafA6 ASN 36 HD21 0.00 0.08 -0.08 -0.04 7.03 6.99 2bafA6 ASN 36 HD22 0.00 -0.09 -0.12 -0.04 7.74 7.49 2bafA6 GLU 37 H 0.00 0.13 0.12 -0.55 8.60 8.30 2bafA6 GLU 37 HA 0.00 0.01 0.32 -0.75 4.29 3.87 2bafA6 GLU 37 HB2 -0.00 -0.14 -0.24 -0.04 2.09 1.67 2bafA6 GLU 37 HB3 -0.00 0.24 0.04 -0.04 1.99 2.23 2bafA6 GLU 37 HG2 0.00 0.08 0.18 -0.04 2.34 2.56 2bafA6 GLU 37 HG3 0.00 -0.05 0.08 -0.04 2.34 2.33 2bafA6 LYS 38 H 0.00 -0.15 -0.58 -0.55 8.42 7.14 2bafA6 LYS 38 HA 0.01 -0.11 0.33 -0.75 4.32 3.78 2bafA6 LYS 38 HB2 0.01 0.20 0.14 -0.04 1.87 2.19 2bafA6 LYS 38 HB3 0.01 0.00 0.02 -0.04 1.79 1.78 2bafA6 LYS 38 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.34 2bafA6 LYS 38 HG3 0.01 -0.14 -0.50 -0.04 1.46 0.78 2bafA6 LYS 38 HD2 0.01 0.03 -0.08 -0.04 1.69 1.61 2bafA6 LYS 38 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2bafA6 LYS 38 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2bafA6 LYS 38 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 2bafA6 VAL 39 H 0.01 -0.03 0.06 -0.55 8.24 7.72 2bafA6 VAL 39 HA 0.00 0.05 0.30 -0.75 4.13 3.73 2bafA6 VAL 39 HB 0.01 -0.06 0.16 -0.04 2.12 2.18 2bafA6 VAL 39 HG13 0.00 -0.01 0.07 -0.04 0.97 0.99 2bafA6 VAL 39 HG23 0.01 0.04 -0.04 -0.04 0.95 0.92 2bafA6 THR 40 H 0.01 0.02 0.14 -0.55 8.28 7.90 2bafA6 THR 40 HA 0.02 0.10 0.46 -0.75 4.39 4.22 2bafA6 THR 40 HB 0.01 0.01 0.04 -0.04 4.32 4.34 2bafA6 THR 40 HG23 0.02 0.00 0.02 -0.04 1.22 1.22 2bafA6 SER 41 H 0.04 -0.05 0.12 -0.55 8.46 8.02 2bafA6 SER 41 HA 0.02 0.13 0.58 -0.75 4.49 4.46 2bafA6 SER 41 HB2 0.02 -0.08 -0.02 -0.04 3.95 3.83 2bafA6 SER 41 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.88 2bafA6 GLY 42 H 0.04 0.07 0.06 -0.55 8.43 8.06 2bafA6 GLY 42 HA2 0.03 0.09 0.37 -0.51 4.01 4.00 2bafA6 GLY 42 HA3 0.02 0.09 0.43 -0.51 4.01 4.04 2bafA6 HIS 43 H 0.12 0.08 0.10 -0.55 8.41 8.16 2bafA6 HIS 43 HA 0.00 0.06 0.55 -0.75 4.63 4.49 2bafA6 HIS 43 HB2 0.00 -0.04 0.15 -0.04 3.26 3.33 2bafA6 HIS 43 HB3 0.00 0.01 0.22 -0.04 3.20 3.38 2bafA6 HIS 43 HD2 0.00 0.00 0.01 -0.04 6.97 6.94 2bafA6 HIS 43 HE1 0.00 0.00 -0.05 -0.04 7.75 7.66 2bafA6 THR 44 H -0.12 0.36 0.24 -0.55 8.28 8.21 2bafA6 THR 44 HA -0.07 0.01 0.31 -0.75 4.39 3.88 2bafA6 THR 44 HB -0.07 -0.09 0.15 -0.04 4.32 4.28 2bafA6 THR 44 HG23 -0.37 -0.03 -0.13 -0.04 1.22 0.65 2bafA6 THR 45 H -0.01 0.06 0.12 -0.55 8.28 7.90 2bafA6 THR 45 HA 0.01 0.03 0.44 -0.75 4.39 4.11 2bafA6 THR 45 HB 0.01 0.14 0.10 -0.04 4.32 4.54 2bafA6 THR 45 HG23 0.00 -0.02 0.05 -0.04 1.22 1.21 2bafA6 THR 46 H 0.03 0.15 0.17 -0.55 8.28 8.08 2bafA6 THR 46 HA 0.06 0.11 0.36 -0.75 4.39 4.17 2bafA6 THR 46 HB 0.03 -0.06 0.18 -0.04 4.32 4.43 2bafA6 THR 46 HG23 0.06 0.05 0.03 -0.04 1.22 1.33 2bafA6 THR 47 H 0.02 0.10 0.03 -0.55 8.28 7.88 2bafA6 THR 47 HA 0.01 0.21 0.72 -0.75 4.39 4.58 2bafA6 THR 47 HB 0.01 0.00 0.16 -0.04 4.32 4.45 2bafA6 THR 47 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.15 2bafA6 ARG 48 H 0.01 0.39 -0.48 -0.55 8.46 7.83 2bafA6 ARG 48 HA 0.01 0.07 0.70 -0.75 4.34 4.36 2bafA6 ARG 48 HB2 0.01 0.10 0.05 -0.04 1.90 2.02 2bafA6 ARG 48 HB3 0.01 -0.05 -0.22 -0.04 1.80 1.50 2bafA6 ARG 48 HG2 0.02 -0.20 -0.15 -0.04 1.67 1.29 2bafA6 ARG 48 HG3 0.01 0.20 -0.18 -0.04 1.67 1.66 2bafA6 ARG 48 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2bafA6 ARG 48 HD3 0.01 0.15 -0.08 -0.04 3.22 3.25 2bafA6 ARG 49 H 0.01 0.14 0.15 -0.55 8.46 8.20 2bafA6 ARG 49 HA 0.01 0.09 0.76 -0.75 4.34 4.45 2bafA6 ARG 49 HB2 0.01 0.16 0.18 -0.04 1.90 2.21 2bafA6 ARG 49 HB3 0.01 -0.06 0.08 -0.04 1.80 1.78 2bafA6 ARG 49 HG2 0.01 0.02 -0.04 -0.04 1.67 1.61 2bafA6 ARG 49 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.58 2bafA6 ARG 49 HD2 0.01 0.04 0.10 -0.04 3.22 3.33 2bafA6 ARG 49 HD3 0.01 -0.02 0.03 -0.04 3.22 3.19 2bafA6 SER 50 H 0.01 0.06 0.12 -0.55 8.46 8.10 2bafA6 SER 50 HA 0.01 -0.02 0.33 -0.75 4.49 4.05 2bafA6 SER 50 HB2 0.01 0.14 0.00 -0.04 3.95 4.06 2bafA6 SER 50 HB3 0.01 -0.10 0.07 -0.04 3.93 3.87 2bafA6 CYS 51 H 0.01 0.03 0.09 -0.55 8.50 8.09 2bafA6 CYS 51 HA 0.01 0.07 0.37 -0.75 4.58 4.27 2bafA6 CYS 51 HB2 0.01 -0.16 0.12 -0.04 2.97 2.90 2bafA6 CYS 51 HB3 0.01 0.05 0.06 -0.04 2.97 3.04 2bafA6 SER 52 H 0.01 -0.09 -0.04 -0.55 8.46 7.79 2bafA6 SER 52 HA 0.01 0.02 0.33 -0.75 4.49 4.10 2bafA6 SER 52 HB2 0.01 -0.15 0.16 -0.04 3.95 3.93 2bafA6 SER 52 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 2bafA6 LYS 53 H 0.01 0.18 0.12 -0.55 8.42 8.17 2bafA6 LYS 53 HA 0.01 0.24 0.86 -0.75 4.32 4.67 2bafA6 LYS 53 HB2 0.01 0.01 -0.07 -0.04 1.87 1.78 2bafA6 LYS 53 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 2bafA6 LYS 53 HG2 0.01 -0.07 -0.17 -0.04 1.46 1.19 2bafA6 LYS 53 HG3 0.01 0.06 -0.00 -0.04 1.46 1.48 2bafA6 LYS 53 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 2bafA6 LYS 53 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.54 2bafA6 LYS 53 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.88 2bafA6 LYS 53 HE3 0.01 0.09 -0.03 -0.04 2.99 3.02 2bafA6 VAL 54 H 0.01 0.43 0.06 -0.55 8.24 8.19 2bafA6 VAL 54 HA 0.01 -0.02 1.03 -0.75 4.13 4.39 2bafA6 VAL 54 HB 0.01 -0.05 -0.14 -0.04 2.12 1.91 2bafA6 VAL 54 HG13 0.01 0.05 -0.01 -0.04 0.97 0.98 2bafA6 VAL 54 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 2bafA6 ILE 55 H 0.01 0.31 0.20 -0.55 8.25 8.23 2bafA6 ILE 55 HA 0.01 0.11 0.92 -0.75 4.18 4.46 2bafA6 ILE 55 HB 0.01 -0.01 -0.02 -0.04 1.89 1.82 2bafA6 ILE 55 HG12 0.01 -0.03 -0.05 -0.04 1.49 1.38 2bafA6 ILE 55 HG13 0.01 0.08 0.17 -0.04 1.21 1.43 2bafA6 ILE 55 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.75 2bafA6 ILE 55 HD13 0.00 -0.00 -0.03 -0.04 0.88 0.81 2bafA6 THR 56 H 0.01 0.19 0.09 -0.55 8.28 8.02 2bafA6 THR 56 HA 0.01 0.30 0.83 -0.75 4.39 4.77 2bafA6 THR 56 HB 0.01 -0.05 -0.08 -0.04 4.32 4.15 2bafA6 THR 56 HG23 0.01 0.05 -0.28 -0.04 1.22 0.95 2bafA6 LYS 57 H 0.00 0.28 -0.11 -0.55 8.42 8.03 2bafA6 LYS 57 HA 0.00 0.19 0.91 -0.75 4.32 4.67 2bafA6 LYS 57 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 2bafA6 LYS 57 HB3 0.00 0.05 0.02 -0.04 1.79 1.82 2bafA6 LYS 57 HG2 0.00 0.03 -0.38 -0.04 1.46 1.08 2bafA6 LYS 57 HG3 0.00 0.04 -0.07 -0.04 1.46 1.39 2bafA6 LYS 57 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.62 2bafA6 LYS 57 HD3 0.00 0.02 -0.05 -0.04 1.68 1.62 2bafA6 LYS 57 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.87 2bafA6 LYS 57 HE3 0.00 0.01 -0.06 -0.04 2.99 2.91 2bafA6 THR 58 H 0.00 0.26 0.11 -0.55 8.28 8.11 2bafA6 THR 58 HA 0.00 0.31 1.08 -0.75 4.39 5.03 2bafA6 THR 58 HB 0.00 0.05 -0.02 -0.04 4.32 4.31 2bafA6 THR 58 HG23 0.00 -0.02 -0.21 -0.04 1.22 0.95 2bafA6 VAL 59 H 0.00 0.52 0.24 -0.55 8.24 8.46 2bafA6 VAL 59 HA 0.00 0.15 0.88 -0.75 4.13 4.40 2bafA6 VAL 59 HB 0.00 0.03 0.02 -0.04 2.12 2.13 2bafA6 VAL 59 HG13 0.00 0.05 -0.26 -0.04 0.97 0.72 2bafA6 VAL 59 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97 2bafA6 THR 60 H 0.00 0.20 0.09 -0.55 8.28 8.01 2bafA6 THR 60 HA 0.00 0.14 0.87 -0.75 4.39 4.65 2bafA6 THR 60 HB 0.00 0.05 -0.04 -0.04 4.32 4.30 2bafA6 THR 60 HG23 0.00 -0.00 -0.15 -0.04 1.22 1.02 2bafA6 ASN 61 H 0.00 0.48 0.19 -0.55 8.53 8.65 2bafA6 ASN 61 HA 0.00 0.14 0.81 -0.75 4.76 4.96 2bafA6 ASN 61 HB2 0.00 -0.16 0.16 -0.04 2.88 2.84 2bafA6 ASN 61 HB3 0.00 -0.06 0.13 -0.04 2.79 2.82 2bafA6 ASN 61 HD21 0.00 0.05 -0.68 -0.04 7.03 6.36 2bafA6 ASN 61 HD22 0.00 -0.03 -0.26 -0.04 7.74 7.41 2bafA6 ALA 62 H 0.00 0.18 0.16 -0.55 8.40 8.20 2bafA6 ALA 62 HA 0.00 0.14 0.42 -0.75 4.34 4.15 2bafA6 ALA 62 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2bafA6 ASP 63 H 0.00 0.07 -0.12 -0.55 8.40 7.80 2bafA6 ASP 63 HA 0.00 0.12 0.37 -0.75 4.63 4.36 2bafA6 ASP 63 HB2 0.00 0.00 0.10 -0.04 2.71 2.77 2bafA6 ASP 63 HB3 0.00 -0.06 0.02 -0.04 2.70 2.62 2bafA6 GLY 64 H 0.00 0.16 -1.24 -0.55 8.43 6.80 2bafA6 GLY 64 HA2 0.00 0.04 0.21 -0.51 4.01 3.75 2bafA6 GLY 64 HA3 0.00 0.15 0.65 -0.51 4.01 4.29 2bafA6 ARG 65 H 0.00 -0.04 -0.29 -0.55 8.46 7.58 2bafA6 ARG 65 HA 0.00 0.16 0.70 -0.75 4.34 4.45 2bafA6 ARG 65 HB2 0.00 0.03 -0.04 -0.04 1.90 1.84 2bafA6 ARG 65 HB3 0.00 -0.08 0.11 -0.04 1.80 1.78 2bafA6 ARG 65 HG2 0.00 -0.02 -0.17 -0.04 1.67 1.44 2bafA6 ARG 65 HG3 0.00 0.05 -0.02 -0.04 1.67 1.66 2bafA6 ARG 65 HD2 0.00 0.01 -0.04 -0.04 3.22 3.16 2bafA6 ARG 65 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 2bafA6 THR 66 H 0.00 0.29 0.12 -0.55 8.28 8.14 2bafA6 THR 66 HA 0.00 0.28 1.01 -0.75 4.39 4.92 2bafA6 THR 66 HB 0.00 0.03 0.04 -0.04 4.32 4.35 2bafA6 THR 66 HG23 0.00 -0.02 -0.34 -0.04 1.22 0.83 2bafA6 GLU 67 H 0.00 0.26 0.21 -0.55 8.60 8.52 2bafA6 GLU 67 HA 0.00 0.15 0.84 -0.75 4.29 4.53 2bafA6 GLU 67 HB2 0.00 -0.03 0.13 -0.04 2.09 2.15 2bafA6 GLU 67 HB3 0.00 0.04 -0.01 -0.04 1.99 1.99 2bafA6 GLU 67 HG2 0.00 0.05 -0.09 -0.04 2.34 2.27 2bafA6 GLU 67 HG3 0.00 -0.07 -0.12 -0.04 2.34 2.12 2bafA6 THR 68 H 0.00 0.22 0.16 -0.55 8.28 8.12 2bafA6 THR 68 HA 0.00 0.10 0.92 -0.75 4.39 4.65 2bafA6 THR 68 HB 0.00 0.02 0.16 -0.04 4.32 4.46 2bafA6 THR 68 HG23 0.00 0.00 -0.02 -0.04 1.22 1.16 2bafA6 THR 69 H 0.00 0.66 0.16 -0.55 8.28 8.55 2bafA6 THR 69 HA 0.00 0.18 0.70 -0.75 4.39 4.53 2bafA6 THR 69 HB 0.00 -0.32 0.31 -0.04 4.32 4.27 2bafA6 THR 69 HG23 0.00 0.01 0.12 -0.04 1.22 1.31 2bafA6 LYS 70 H 0.00 0.08 -0.79 -0.55 8.42 7.16 2bafA6 LYS 70 HA 0.01 0.01 0.43 -0.75 4.32 4.02 2bafA6 LYS 70 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 2bafA6 LYS 70 HB3 0.01 -0.04 0.02 -0.04 1.79 1.73 2bafA6 LYS 70 HG2 0.00 -0.09 -0.08 -0.04 1.46 1.25 2bafA6 LYS 70 HG3 0.01 0.06 -0.00 -0.04 1.46 1.49 2bafA6 LYS 70 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 2bafA6 LYS 70 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.62 2bafA6 LYS 70 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 2bafA6 LYS 70 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 2bafA6 GLU 71 H 0.01 0.84 0.55 -0.55 8.60 9.45 2bafA6 GLU 71 HA 0.01 0.11 0.79 -0.75 4.29 4.44 2bafA6 GLU 71 HB2 0.01 0.05 0.11 -0.04 2.09 2.21 2bafA6 GLU 71 HB3 0.01 -0.04 0.04 -0.04 1.99 1.95 2bafA6 GLU 71 HG2 0.00 0.02 -0.12 -0.04 2.34 2.20 2bafA6 GLU 71 HG3 0.00 -0.07 -0.30 -0.04 2.34 1.93 2bafA6 VAL 72 H 0.01 0.20 0.17 -0.55 8.24 8.06 2bafA6 VAL 72 HA 0.01 0.04 0.99 -0.75 4.13 4.41 2bafA6 VAL 72 HB 0.01 0.01 -0.11 -0.04 2.12 1.99 2bafA6 VAL 72 HG13 0.01 -0.01 0.08 -0.04 0.97 1.02 2bafA6 VAL 72 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 2bafA6 VAL 73 H 0.01 0.45 0.42 -0.55 8.24 8.57 2bafA6 VAL 73 HA 0.01 0.09 0.94 -0.75 4.13 4.41 2bafA6 VAL 73 HB 0.01 0.11 0.17 -0.04 2.12 2.36 2bafA6 VAL 73 HG13 0.01 -0.04 -0.04 -0.04 0.97 0.86 2bafA6 VAL 73 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.83 2bafA6 LYS 74 H 0.01 0.14 0.16 -0.55 8.42 8.18 2bafA6 LYS 74 HA 0.01 0.03 0.29 -0.75 4.32 3.90 2bafA6 LYS 74 HB2 0.01 0.04 -0.22 -0.04 1.87 1.66 2bafA6 LYS 74 HB3 0.01 -0.03 0.41 -0.04 1.79 2.13 2bafA6 LYS 74 HG2 0.01 -0.15 0.14 -0.04 1.46 1.42 2bafA6 LYS 74 HG3 0.01 0.08 0.06 -0.04 1.46 1.56 2bafA6 LYS 74 HD2 0.01 0.10 0.00 -0.04 1.69 1.76 2bafA6 LYS 74 HD3 0.01 -0.09 0.09 -0.04 1.68 1.65 2bafA6 LYS 74 HE2 0.01 -0.09 0.02 -0.04 2.99 2.89 2bafA6 LYS 74 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 2bafA6 SER 75 H 0.01 0.09 0.19 -0.55 8.46 8.20 2bafA6 SER 75 HA 0.01 -0.13 0.42 -0.75 4.49 4.04 2bafA6 SER 75 HB2 0.01 -0.03 0.03 -0.04 3.95 3.92 2bafA6 SER 75 HB3 0.01 0.28 -0.44 -0.04 3.93 3.74 2bafA6 GLU 76 H 0.01 0.09 -0.01 -0.55 8.60 8.15 2bafA6 GLU 76 HA 0.01 0.28 0.80 -0.75 4.29 4.63 2bafA6 GLU 76 HB2 0.01 -0.02 -0.01 -0.04 2.09 2.03 2bafA6 GLU 76 HB3 0.01 0.05 0.14 -0.04 1.99 2.15 2bafA6 GLU 76 HG2 0.01 -0.15 -0.66 -0.04 2.34 1.49 2bafA6 GLU 76 HG3 0.01 0.00 -0.09 -0.04 2.34 2.22 2bafA6 ASP 77 H 0.02 -0.17 -0.04 -0.55 8.40 7.65 2bafA6 ASP 77 HA 0.02 0.17 0.37 -0.75 4.63 4.43 2bafA6 ASP 77 HB2 0.01 0.21 -0.14 -0.04 2.71 2.75 2bafA6 ASP 77 HB3 0.01 -0.07 -0.06 -0.04 2.70 2.55 2bafA6 GLY 78 H 0.02 -0.08 0.05 -0.55 8.43 7.88 2bafA6 GLY 78 HA2 0.03 0.27 0.70 -0.51 4.01 4.49 2bafA6 GLY 78 HA3 0.02 0.02 0.27 -0.51 4.01 3.81 2bafA6 SER 79 H 0.02 -0.05 0.08 -0.55 8.46 7.97 2bafA6 SER 79 HA 0.03 0.13 0.38 -0.75 4.49 4.27 2bafA6 SER 79 HB2 0.05 0.10 -0.08 -0.04 3.95 3.99 2bafA6 SER 79 HB3 0.05 0.09 0.06 -0.04 3.93 4.09 2bafA6 ASP 80 H 0.05 0.31 0.30 -0.55 8.40 8.51 2bafA6 ASP 80 HA 0.02 0.12 0.48 -0.75 4.63 4.50 2bafA6 ASP 80 HB2 0.04 -0.02 -0.00 -0.04 2.71 2.68 2bafA6 ASP 80 HB3 0.03 0.28 -0.19 -0.04 2.70 2.77 2bafA6 CYS 81 H 0.02 0.27 -1.15 -0.55 8.50 7.09 2bafA6 CYS 81 HA 0.01 -0.07 0.22 -0.75 4.58 3.99 2bafA6 CYS 81 HB2 0.01 0.13 -0.37 -0.04 2.97 2.70 2bafA6 CYS 81 HB3 0.01 0.05 0.21 -0.04 2.97 3.20 2bafA6 GLY 82 H 0.02 0.00 -0.07 -0.55 8.43 7.84 2bafA6 GLY 82 HA2 0.03 0.02 0.33 -0.51 4.01 3.87 2bafA6 GLY 82 HA3 0.02 0.00 0.34 -0.51 4.01 3.85 2bafA6 ASP 83 H 0.01 0.22 -1.46 -0.55 8.40 6.62 2bafA6 ASP 83 HA -0.01 0.09 0.78 -0.75 4.63 4.74 2bafA6 ASP 83 HB2 -0.00 0.09 0.17 -0.04 2.71 2.93 2bafA6 ASP 83 HB3 -0.01 -0.16 0.22 -0.04 2.70 2.71 2bafA6 ALA 84 H -0.03 0.21 0.16 -0.55 8.40 8.19 2bafA6 ALA 84 HA -0.03 0.07 0.39 -0.75 4.34 4.02 2bafA6 ALA 84 HB3 -0.17 0.02 -0.07 -0.04 1.41 1.15 2bafA6 ASP 85 H -0.20 0.24 -0.01 -0.55 8.40 7.88 2bafA6 ASP 85 HA -0.04 -0.00 0.50 -0.75 4.63 4.33 2bafA6 ASP 85 HB2 -0.01 0.15 -0.18 -0.04 2.71 2.62 2bafA6 ASP 85 HB3 -0.01 0.00 -0.03 -0.04 2.70 2.63 2bafA6 PHE 86 H 0.00 0.09 0.07 -0.55 8.34 7.95 2bafA6 PHE 86 HA -0.10 -0.04 0.40 -0.75 4.62 4.13 2bafA6 PHE 86 HB2 -0.06 -0.07 -0.06 -0.04 3.15 2.92 2bafA6 PHE 86 HB3 -0.11 0.17 0.03 -0.04 3.06 3.11 2bafA6 PHE 86 HD2 -0.05 -0.06 -0.02 -0.04 7.28 7.11 2bafA6 PHE 86 HE2 0.03 -0.02 0.01 -0.04 7.38 7.36 2bafA6 PHE 86 HZ 0.04 -0.05 -0.01 -0.04 7.32 7.26 2bafA6 ASP 87 H -0.41 -0.01 0.03 -0.55 8.40 7.47 2bafA6 ASP 87 HA -0.71 -0.04 0.29 -0.75 4.63 3.43 2bafA6 ASP 87 HB2 -0.26 -0.04 0.06 -0.04 2.71 2.43 2bafA6 ASP 87 HB3 -0.28 0.08 -0.03 -0.04 2.70 2.43 2bafA6 TRP 88 H -0.66 0.00 0.17 -0.55 7.97 6.94 2bafA6 TRP 88 HA 0.11 0.11 0.44 -0.75 4.62 4.53 2bafA6 TRP 88 HB2 0.02 -0.13 0.16 -0.04 3.23 3.24 2bafA6 TRP 88 HB3 0.04 0.02 0.06 -0.04 3.23 3.31 2bafA6 TRP 88 HD1 0.08 0.03 0.05 -0.04 7.22 7.34 2bafA6 TRP 88 HE1 0.05 -0.00 0.03 -0.04 10.20 10.23 2bafA6 TRP 88 HE3 0.00 -0.05 0.08 -0.04 7.59 7.58 2bafA6 TRP 88 HZ2 0.02 0.00 0.01 -0.04 7.44 7.43 2bafA6 TRP 88 HZ3 -0.00 -0.00 0.01 -0.04 7.13 7.10 2bafA6 TRP 88 HH2 0.01 0.02 -0.01 -0.04 7.19 7.16 2bafA6 HIS 89 H 0.31 -0.08 -0.06 -0.55 8.41 8.04 2bafA6 HIS 89 HA -0.21 0.08 0.31 -0.75 4.63 4.05 2bafA6 HIS 89 HB2 0.02 -0.02 0.08 -0.04 3.26 3.29 2bafA6 HIS 89 HB3 -0.03 -0.04 -0.07 -0.04 3.20 3.01 2bafA6 HIS 89 HD2 -0.10 -0.00 0.03 -0.04 6.97 6.85 2bafA6 HIS 89 HE1 0.04 0.03 -0.10 -0.04 7.75 7.68 2bafA6 HIS 90 H -2.01 0.22 0.10 -0.55 8.41 6.17 2bafA6 HIS 90 HA -0.12 0.00 0.43 -0.75 4.63 4.19 2bafA6 HIS 90 HB2 -0.04 -0.12 -0.06 -0.04 3.26 3.01 2bafA6 HIS 90 HB3 -0.12 0.28 -0.10 -0.04 3.20 3.22 2bafA6 HIS 90 HD2 -0.00 0.11 -0.10 -0.04 6.97 6.93 2bafA6 HIS 90 HE1 -0.17 0.03 -0.02 -0.04 7.75 7.54 2bafA6 THR 91 H 0.11 0.10 0.06 -0.55 8.28 8.00 2bafA6 THR 91 HA 0.18 0.04 0.30 -0.75 4.39 4.17 2bafA6 THR 91 HB 0.07 0.03 0.06 -0.04 4.32 4.44 2bafA6 THR 91 HG23 0.06 0.01 0.07 -0.04 1.22 1.32 2bafA6 PHE 92 H 0.14 0.01 0.01 -0.55 8.34 7.94 2bafA6 PHE 92 HA -0.03 -0.01 0.33 -0.75 4.62 4.15 2bafA6 PHE 92 HB2 -0.29 -0.08 -0.17 -0.04 3.15 2.56 2bafA6 PHE 92 HB3 0.06 0.27 -0.08 -0.04 3.06 3.27 2bafA6 PHE 92 HD2 -0.03 -0.01 0.04 -0.04 7.28 7.24 2bafA6 PHE 92 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.28 2bafA6 PHE 92 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 2bafA6 PRO 93 HA -0.04 0.09 0.32 -0.51 4.44 4.30 2bafA6 PRO 93 HB2 -0.10 -0.02 -0.04 -0.04 2.28 2.08 2bafA6 PRO 93 HB3 -0.04 0.03 0.06 -0.04 2.02 2.02 2bafA6 PRO 93 HG2 -0.08 0.04 0.05 -0.04 2.03 2.00 2bafA6 PRO 93 HG3 -0.03 0.03 0.03 -0.04 2.03 2.03 2bafA6 PRO 93 HD2 -0.13 0.10 0.16 -0.04 3.68 3.78 2bafA6 PRO 93 HD3 0.00 -0.03 0.04 -0.04 3.65 3.62 2bafA6 SER 94 H -0.06 0.12 0.02 -0.55 8.46 8.00 2bafA6 SER 94 HA -0.14 -0.02 0.39 -0.75 4.49 3.96 2bafA6 SER 94 HB2 -0.46 0.22 -0.11 -0.04 3.95 3.56 2bafA6 SER 94 HB3 -0.03 0.08 -0.03 -0.04 3.93 3.90 2bafA6 ARG 95 H -0.04 0.14 0.08 -0.55 8.46 8.09 2bafA6 ARG 95 HA 0.00 0.12 0.42 -0.75 4.34 4.13 2bafA6 ARG 95 HB2 -0.01 0.00 0.13 -0.04 1.90 1.98 2bafA6 ARG 95 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.77 2bafA6 ARG 95 HG2 0.00 0.00 0.02 -0.04 1.67 1.65 2bafA6 ARG 95 HG3 0.01 0.01 -0.09 -0.04 1.67 1.56 2bafA6 ARG 95 HD2 0.00 0.06 0.20 -0.04 3.22 3.43 2bafA6 ARG 95 HD3 0.00 -0.01 0.09 -0.04 3.22 3.25 2bafA6 GLY 96 H -0.01 -0.11 -0.58 -0.55 8.43 7.18 2bafA6 GLY 96 HA2 0.04 0.18 0.41 -0.51 4.01 4.12 2bafA6 GLY 96 HA3 0.04 0.01 0.16 -0.51 4.01 3.72 2bafA6 ASN 97 H 0.01 0.07 0.00 -0.55 8.53 8.06 2bafA6 ASN 97 HA 0.00 0.03 0.36 -0.75 4.76 4.40 2bafA6 ASN 97 HB2 0.02 0.16 -0.09 -0.04 2.88 2.92 2bafA6 ASN 97 HB3 0.01 0.05 0.11 -0.04 2.79 2.91 2bafA6 ASN 97 HD21 -0.23 0.17 0.08 -0.04 7.03 7.01 2bafA6 ASN 97 HD22 -0.12 0.05 0.02 -0.04 7.74 7.64 2bafA6 LEU 98 H 0.05 0.21 0.32 -0.55 8.37 8.40 2bafA6 LEU 98 HA 0.05 0.04 0.41 -0.75 4.35 4.10 2bafA6 LEU 98 HB2 0.06 0.01 0.18 -0.04 1.64 1.84 2bafA6 LEU 98 HB3 0.07 0.06 0.28 -0.04 1.64 2.01 2bafA6 LEU 98 HG 0.06 -0.18 0.01 -0.04 1.64 1.49 2bafA6 LEU 98 HD13 0.04 0.01 -0.02 -0.04 0.93 0.93 2bafA6 LEU 98 HD23 0.05 0.01 0.05 -0.04 0.89 0.95 2bafA6 ASP 99 H 0.08 0.52 0.29 -0.55 8.40 8.74 2bafA6 ASP 99 HA 0.20 0.05 0.38 -0.75 4.63 4.51 2bafA6 ASP 99 HB2 0.12 0.04 0.17 -0.04 2.71 3.00 2bafA6 ASP 99 HB3 0.32 -0.07 0.16 -0.04 2.70 3.07 2bafA6 ASP 100 H 0.12 0.78 -0.37 -0.55 8.40 8.37 2bafA6 ASP 100 HA 0.09 0.14 0.36 -0.75 4.63 4.46 2bafA6 ASP 100 HB2 0.05 -0.04 -0.02 -0.04 2.71 2.66 2bafA6 ASP 100 HB3 0.05 0.03 -0.00 -0.04 2.70 2.74 2bafA6 PHE 101 H 0.24 0.02 -0.48 -0.55 8.34 7.56 2bafA6 PHE 101 HA -0.07 0.09 0.40 -0.75 4.62 4.29 2bafA6 PHE 101 HB2 -0.10 0.04 0.07 -0.04 3.15 3.12 2bafA6 PHE 101 HB3 -0.34 -0.07 0.06 -0.04 3.06 2.67 2bafA6 PHE 101 HD2 -0.51 -0.00 -0.13 -0.04 7.28 6.60 2bafA6 PHE 101 HE2 -0.17 -0.01 -0.02 -0.04 7.38 7.14 2bafA6 PHE 101 HZ -0.10 -0.00 -0.01 -0.04 7.32 7.17 2bafA6 PHE 102 H 0.34 0.09 -0.16 -0.55 8.34 8.05 2bafA6 PHE 102 HA 0.14 -0.04 0.39 -0.75 4.62 4.35 2bafA6 PHE 102 HB2 0.10 0.11 0.16 -0.04 3.15 3.47 2bafA6 PHE 102 HB3 0.09 -0.05 0.06 -0.04 3.06 3.12 2bafA6 PHE 102 HD2 0.13 0.02 0.04 -0.04 7.28 7.43 2bafA6 PHE 102 HE2 0.06 0.00 0.00 -0.04 7.38 7.40 2bafA6 PHE 102 HZ 0.01 0.01 -0.00 -0.04 7.32 7.30 2bafA6 HIS 103 H -0.00 0.24 0.41 -0.55 8.41 8.52 2bafA6 HIS 103 HA -0.00 0.09 0.43 -0.75 4.63 4.40 2bafA6 HIS 103 HB2 -0.13 0.07 0.18 -0.04 3.26 3.35 2bafA6 HIS 103 HB3 -0.08 -0.08 0.13 -0.04 3.20 3.13 2bafA6 HIS 103 HD2 -0.05 -0.05 0.03 -0.04 6.97 6.86 2bafA6 HIS 103 HE1 -0.00 -0.06 0.03 -0.04 7.75 7.68 2bafA6 ARG 104 H 0.10 -0.06 -0.18 -0.55 8.46 7.77 2bafA6 ARG 104 HA 0.03 -0.02 0.30 -0.75 4.34 3.89 2bafA6 ARG 104 HB2 0.05 0.27 -0.21 -0.04 1.90 1.97 2bafA6 ARG 104 HB3 0.01 -0.27 0.16 -0.04 1.80 1.66 2bafA6 ARG 104 HG2 0.10 -0.05 -0.01 -0.04 1.67 1.66 2bafA6 ARG 104 HG3 0.18 0.06 -0.38 -0.04 1.67 1.49 2bafA6 ARG 104 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.17 2bafA6 ARG 104 HD3 0.07 0.12 -0.10 -0.04 3.22 3.27 2bafA6 ASP 105 H -0.04 -0.12 0.24 -0.55 8.40 7.93 2bafA6 ASP 105 HA -0.17 0.22 0.56 -0.75 4.63 4.48 2bafA6 ASP 105 HB2 -0.06 -0.03 -0.08 -0.04 2.71 2.50 2bafA6 ASP 105 HB3 -0.08 -0.01 0.13 -0.04 2.70 2.69 2bafA6 LYS 106 H -0.04 -0.09 0.22 -0.55 8.42 7.96 2bafA6 LYS 106 HA -0.04 0.12 0.45 -0.75 4.32 4.10 2bafA6 LYS 106 HB2 -0.04 0.02 0.07 -0.04 1.87 1.88 2bafA6 LYS 106 HB3 -0.04 0.08 0.10 -0.04 1.79 1.89 2bafA6 LYS 106 HG2 -0.02 0.06 0.08 -0.04 1.46 1.53 2bafA6 LYS 106 HG3 -0.02 -0.18 0.16 -0.04 1.46 1.38 2bafA6 LYS 106 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 2bafA6 LYS 106 HD3 -0.02 0.05 0.03 -0.04 1.68 1.70 2bafA6 LYS 106 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 2bafA6 LYS 106 HE3 -0.01 0.02 0.03 -0.04 2.99 2.98 2bafA6 ASP 107 H -0.09 0.00 -0.53 -0.55 8.40 7.24 2bafA6 ASP 107 HA -0.21 0.09 0.30 -0.75 4.63 4.06 2bafA6 ASP 107 HB2 -0.17 0.01 0.08 -0.04 2.71 2.58 2bafA6 ASP 107 HB3 -0.08 -0.01 0.02 -0.04 2.70 2.59 2bafA6 ASP 108 H -0.11 0.24 -0.99 -0.55 8.40 6.98 2bafA6 ASP 108 HA -0.07 -0.04 0.43 -0.75 4.63 4.21 2bafA6 ASP 108 HB2 -0.02 0.16 0.17 -0.04 2.71 2.97 2bafA6 ASP 108 HB3 0.02 0.02 0.14 -0.04 2.70 2.84 2bafA6 PHE 109 H 0.17 0.11 0.19 -0.55 8.34 8.25 2bafA6 PHE 109 HA 0.06 0.14 0.43 -0.75 4.62 4.50 2bafA6 PHE 109 HB2 0.03 -0.08 0.00 -0.04 3.15 3.06 2bafA6 PHE 109 HB3 0.04 0.03 0.10 -0.04 3.06 3.19 2bafA6 PHE 109 HD2 0.02 -0.04 0.07 -0.04 7.28 7.28 2bafA6 PHE 109 HE2 0.02 -0.03 0.02 -0.04 7.38 7.34 2bafA6 PHE 109 HZ 0.02 -0.04 0.01 -0.04 7.32 7.27 2bafA6 PHE 110 H 0.16 -0.10 -0.73 -0.55 8.34 7.12 2bafA6 PHE 110 HA 0.03 -0.09 0.32 -0.75 4.62 4.13 2bafA6 PHE 110 HB2 0.01 0.00 -0.11 -0.04 3.15 3.01 2bafA6 PHE 110 HB3 0.03 0.18 -0.01 -0.04 3.06 3.22 2bafA6 PHE 110 HD2 0.01 -0.02 -0.01 -0.04 7.28 7.22 2bafA6 PHE 110 HE2 0.00 -0.07 -0.03 -0.04 7.38 7.24 2bafA6 PHE 110 HZ -0.00 -0.07 -0.01 -0.04 7.32 7.20 2bafA6 THR 111 H -0.20 -0.03 0.03 -0.55 8.28 7.53 2bafA6 THR 111 HA -0.04 0.15 0.42 -0.75 4.39 4.16 2bafA6 THR 111 HB -0.08 -0.00 0.06 -0.04 4.32 4.25 2bafA6 THR 111 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 2bafA6 ARG 112 H -0.07 0.21 0.13 -0.55 8.46 8.18 2bafA6 ARG 112 HA -0.14 0.00 0.44 -0.75 4.34 3.89 2bafA6 ARG 112 HB2 0.05 -0.09 0.00 -0.04 1.90 1.83 2bafA6 ARG 112 HB3 0.03 0.22 -0.16 -0.04 1.80 1.85 2bafA6 ARG 112 HG2 0.05 -0.01 -0.05 -0.04 1.67 1.62 2bafA6 ARG 112 HG3 0.04 -0.04 -0.06 -0.04 1.67 1.57 2bafA6 ARG 112 HD2 0.21 -0.03 -0.06 -0.04 3.22 3.30 2bafA6 ARG 112 HD3 0.22 0.13 -0.04 -0.04 3.22 3.49 2bafA6 SER 113 H -0.06 0.13 -0.05 -0.55 8.46 7.93 2bafA6 SER 113 HA -0.01 0.10 0.50 -0.75 4.49 4.32 2bafA6 SER 113 HB2 0.00 0.03 0.10 -0.04 3.95 4.04 2bafA6 SER 113 HB3 -0.01 0.14 -0.06 -0.04 3.93 3.96 2bafA6 SER 114 H -0.03 0.12 0.03 -0.55 8.46 8.03 2bafA6 SER 114 HA -0.19 0.01 0.38 -0.75 4.49 3.93 2bafA6 SER 114 HB2 -0.03 0.08 -0.06 -0.04 3.95 3.90 2bafA6 SER 114 HB3 -0.08 0.01 0.03 -0.04 3.93 3.85 2bafA6 HIS 115 H -0.37 0.03 0.07 -0.55 8.41 7.60 2bafA6 HIS 115 HA 0.06 0.01 0.35 -0.75 4.63 4.29 2bafA6 HIS 115 HB2 0.04 0.02 -0.17 -0.04 3.26 3.12 2bafA6 HIS 115 HB3 0.09 -0.11 -0.11 -0.04 3.20 3.03 2bafA6 HIS 115 HD2 0.02 -0.06 0.07 -0.04 6.97 6.96 2bafA6 HIS 115 HE1 0.02 0.03 0.00 -0.04 7.75 7.76 2bafA6 GLU 116 H 0.12 0.10 0.17 -0.55 8.60 8.44 2bafA6 GLU 116 HA -0.05 0.09 0.29 -0.75 4.29 3.86 2bafA6 GLU 116 HB2 -0.29 -0.16 0.15 -0.04 2.09 1.75 2bafA6 GLU 116 HB3 -0.31 0.03 0.02 -0.04 1.99 1.68 2bafA6 GLU 116 HG2 -0.06 0.04 0.02 -0.04 2.34 2.30 2bafA6 GLU 116 HG3 0.00 0.03 0.11 -0.04 2.34 2.45 2bafA6 PHE 117 H 0.13 -0.06 -0.09 -0.55 8.34 7.77 2bafA6 PHE 117 HA 0.01 0.06 0.41 -0.75 4.62 4.35 2bafA6 PHE 117 HB2 -0.00 -0.20 0.14 -0.04 3.15 3.05 2bafA6 PHE 117 HB3 0.00 0.03 0.03 -0.04 3.06 3.09 2bafA6 PHE 117 HD2 0.01 -0.02 0.04 -0.04 7.28 7.27 2bafA6 PHE 117 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 2bafA6 PHE 117 HZ 0.00 0.01 0.01 -0.04 7.32 7.29 2bafA6 ASP 118 H 0.24 -0.12 -0.11 -0.55 8.40 7.86 2bafA6 ASP 118 HA 0.09 0.11 0.40 -0.75 4.63 4.48 2bafA6 ASP 118 HB2 0.08 -0.04 0.12 -0.04 2.71 2.83 2bafA6 ASP 118 HB3 0.07 -0.07 0.18 -0.04 2.70 2.83 2bafA6 GLY 119 H 0.14 -0.06 0.07 -0.55 8.43 8.03 2bafA6 GLY 119 HA2 0.10 -0.17 0.43 -0.51 4.01 3.86 2bafA6 GLY 119 HA3 0.08 0.21 0.42 -0.51 4.01 4.21 2bafA6 ARG 120 H 0.03 -0.03 0.13 -0.55 8.46 8.04 2bafA6 ARG 120 HA 0.02 0.15 0.42 -0.75 4.34 4.17 2bafA6 ARG 120 HB2 0.01 -0.03 0.10 -0.04 1.90 1.94 2bafA6 ARG 120 HB3 0.00 -0.02 0.16 -0.04 1.80 1.90 2bafA6 ARG 120 HG2 0.02 0.06 0.03 -0.04 1.67 1.73 2bafA6 ARG 120 HG3 0.02 -0.07 0.08 -0.04 1.67 1.66 2bafA6 ARG 120 HD2 0.01 -0.00 0.04 -0.04 3.22 3.23 2bafA6 ARG 120 HD3 0.00 0.03 0.03 -0.04 3.22 3.25 2bafA6 THR 121 H 0.00 0.12 0.10 -0.55 8.28 7.95 2bafA6 THR 121 HA -0.00 0.18 0.43 -0.75 4.39 4.25 2bafA6 THR 121 HB -0.01 0.01 0.11 -0.04 4.32 4.39 2bafA6 THR 121 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 2bafA6 GLY 122 H -0.00 -0.12 -0.84 -0.55 8.43 6.93 2bafA6 GLY 122 HA2 -0.00 -0.07 0.26 -0.51 4.01 3.68 2bafA6 GLY 122 HA3 -0.01 0.05 0.33 -0.51 4.01 3.87 2bafA6 LEU 123 H -0.01 0.33 0.37 -0.55 8.37 8.52 2bafA6 LEU 123 HA -0.02 -0.05 0.44 -0.75 4.35 3.97 2bafA6 LEU 123 HB2 -0.01 0.05 0.05 -0.04 1.64 1.68 2bafA6 LEU 123 HB3 -0.01 -0.02 0.08 -0.04 1.64 1.65 2bafA6 LEU 123 HG -0.01 0.04 0.17 -0.04 1.64 1.81 2bafA6 LEU 123 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 2bafA6 LEU 123 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 2bafA6 ALA 124 H -0.04 0.03 0.18 -0.55 8.40 8.02 2bafA6 ALA 124 HA -0.05 0.17 0.51 -0.75 4.34 4.22 2bafA6 ALA 124 HB3 -0.09 -0.01 0.11 -0.04 1.41 1.37 2bafA6 PRO 125 HA -0.06 0.10 0.25 -0.51 4.44 4.22 2bafA6 PRO 125 HB2 -0.11 0.01 -0.07 -0.04 2.28 2.08 2bafA6 PRO 125 HB3 -0.05 0.05 0.07 -0.04 2.02 2.04 2bafA6 PRO 125 HG2 -0.11 0.05 0.01 -0.04 2.03 1.94 2bafA6 PRO 125 HG3 -0.06 0.05 0.05 -0.04 2.03 2.03 2bafA6 PRO 125 HD2 -0.10 0.08 0.18 -0.04 3.68 3.79 2bafA6 PRO 125 HD3 -0.06 0.17 0.17 -0.04 3.65 3.89 2bafA6 GLU 126 H -0.19 -0.09 -1.32 -0.55 8.60 6.45 2bafA6 GLU 126 HA -0.37 -0.02 0.26 -0.75 4.29 3.41 2bafA6 GLU 126 HB2 -0.03 0.09 -0.17 -0.04 2.09 1.95 2bafA6 GLU 126 HB3 0.09 -0.00 0.08 -0.04 1.99 2.12 2bafA6 GLU 126 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 2bafA6 GLU 126 HG3 -0.04 0.28 -0.10 -0.04 2.34 2.43 2bafA6 PHE 127 H 0.03 0.14 0.16 -0.55 8.34 8.11 2bafA6 PHE 127 HA 0.00 0.10 0.56 -0.75 4.62 4.52 2bafA6 PHE 127 HB2 0.00 -0.05 0.11 -0.04 3.15 3.17 2bafA6 PHE 127 HB3 0.00 -0.02 0.13 -0.04 3.06 3.13 2bafA6 PHE 127 HD2 0.00 -0.06 -0.09 -0.04 7.28 7.08 2bafA6 PHE 127 HE2 0.00 -0.05 -0.02 -0.04 7.38 7.27 2bafA6 PHE 127 HZ 0.00 -0.05 -0.01 -0.04 7.32 7.23 2bafA6 ALA 128 H 0.01 0.34 0.10 -0.55 8.40 8.30 2bafA6 ALA 128 HA 0.06 0.08 0.47 -0.75 4.34 4.20 2bafA6 ALA 128 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 2bafA6 ALA 129 H 0.02 -0.22 0.24 -0.55 8.40 7.89 2bafA6 ALA 129 HA 0.00 0.14 0.48 -0.75 4.34 4.21 2bafA6 ALA 129 HB3 0.01 0.03 -0.08 -0.04 1.41 1.33 2bafA6 LEU 130 H 0.01 -0.26 0.19 -0.55 8.37 7.77 2bafA6 LEU 130 HA 0.01 -0.04 0.42 -0.75 4.35 3.98 2bafA6 LEU 130 HB2 0.00 -0.05 -0.08 -0.04 1.64 1.47 2bafA6 LEU 130 HB3 0.00 0.24 0.12 -0.04 1.64 1.96 2bafA6 LEU 130 HG 0.00 0.03 -0.13 -0.04 1.64 1.50 2bafA6 LEU 130 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 2bafA6 LEU 130 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2bafA6 GLY 131 H 0.01 -0.00 0.05 -0.55 8.43 7.94 2bafA6 GLY 131 HA2 0.01 0.12 0.38 -0.51 4.01 4.01 2bafA6 GLY 131 HA3 0.01 0.06 0.23 -0.51 4.01 3.80 2bafA6 GLU 132 H 0.01 0.00 0.08 -0.55 8.60 8.14 2bafA6 GLU 132 HA 0.01 0.02 0.37 -0.75 4.29 3.93 2bafA6 GLU 132 HB2 0.01 -0.13 -0.09 -0.04 2.09 1.84 2bafA6 GLU 132 HB3 0.01 0.19 0.10 -0.04 1.99 2.24 2bafA6 GLU 132 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 2bafA6 GLU 132 HG3 0.01 0.19 -0.04 -0.04 2.34 2.45 2bafA6 SER 133 H 0.01 -0.04 -0.05 -0.55 8.46 7.83 2bafA6 SER 133 HA 0.01 0.10 0.35 -0.75 4.49 4.19 2bafA6 SER 133 HB2 0.01 0.00 0.01 -0.04 3.95 3.93 2bafA6 SER 133 HB3 0.01 -0.00 0.01 -0.04 3.93 3.91 2bafA6 GLY 134 H 0.01 0.04 0.09 -0.55 8.43 8.03 2bafA6 GLY 134 HA2 0.01 -0.08 0.38 -0.51 4.01 3.82 2bafA6 GLY 134 HA3 0.01 0.07 0.42 -0.51 4.01 4.00 2bafA6 SER 135 H 0.01 -0.02 0.03 -0.55 8.46 7.93 2bafA6 SER 135 HA 0.00 0.18 0.33 -0.75 4.49 4.25 2bafA6 SER 135 HB2 0.00 0.07 0.10 -0.04 3.95 4.08 2bafA6 SER 135 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 2bafA6 SER 136 H 0.00 -0.07 0.11 -0.55 8.46 7.96 2bafA6 SER 136 HA -0.00 0.10 0.37 -0.75 4.49 4.20 2bafA6 SER 136 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 2bafA6 SER 136 HB3 -0.00 0.28 -0.17 -0.04 3.93 4.00 2bafA6 SER 137 H 0.00 -0.03 0.12 -0.55 8.46 8.01 2bafA6 SER 137 HA -0.00 0.12 0.44 -0.75 4.49 4.29 2bafA6 SER 137 HB2 0.00 -0.03 0.24 -0.04 3.95 4.12 2bafA6 SER 137 HB3 -0.00 0.06 0.17 -0.04 3.93 4.12 2bafA6 SER 138 H -0.00 0.71 0.11 -0.55 8.46 8.73 2bafA6 SER 138 HA -0.00 0.08 0.48 -0.75 4.49 4.30 2bafA6 SER 138 HB2 -0.00 -0.08 -0.12 -0.04 3.95 3.71 2bafA6 SER 138 HB3 0.00 0.04 0.09 -0.04 3.93 4.01 2bafA6 LYS 139 H -0.01 0.22 0.08 -0.55 8.42 8.16 2bafA6 LYS 139 HA -0.01 0.06 0.50 -0.75 4.32 4.12 2bafA6 LYS 139 HB2 -0.00 0.20 -0.16 -0.04 1.87 1.86 2bafA6 LYS 139 HB3 -0.00 -0.02 -0.05 -0.04 1.79 1.68 2bafA6 LYS 139 HG2 -0.01 -0.13 -0.07 -0.04 1.46 1.21 2bafA6 LYS 139 HG3 -0.01 0.01 0.13 -0.04 1.46 1.55 2bafA6 LYS 139 HD2 -0.01 0.05 0.01 -0.04 1.69 1.70 2bafA6 LYS 139 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 2bafA6 LYS 139 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 2bafA6 LYS 139 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 2bafA6 THR 140 H -0.02 0.16 0.01 -0.55 8.28 7.88 2bafA6 THR 140 HA -0.05 0.14 0.48 -0.75 4.39 4.21 2bafA6 THR 140 HB -0.04 0.01 0.06 -0.04 4.32 4.30 2bafA6 THR 140 HG23 -0.11 0.00 -0.02 -0.04 1.22 1.05 2bafA6 SER 141 H -0.03 0.16 0.10 -0.55 8.46 8.15 2bafA6 SER 141 HA -0.03 0.12 0.56 -0.75 4.49 4.39 2bafA6 SER 141 HB2 -0.01 -0.02 0.12 -0.04 3.95 3.99 2bafA6 SER 141 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 2bafA6 THR 142 H -0.06 0.16 -0.07 -0.55 8.28 7.77 2bafA6 THR 142 HA -0.10 0.09 0.41 -0.75 4.39 4.04 2bafA6 THR 142 HB 0.00 0.20 0.00 -0.04 4.32 4.49 2bafA6 THR 142 HG23 0.01 0.04 -0.19 -0.04 1.22 1.03 2bafA6 HIS 143 H 0.01 0.14 0.12 -0.55 8.41 8.13 2bafA6 HIS 143 HA 0.01 0.10 0.41 -0.75 4.63 4.40 2bafA6 HIS 143 HB2 0.01 -0.04 0.10 -0.04 3.26 3.28 2bafA6 HIS 143 HB3 0.01 0.02 0.04 -0.04 3.20 3.22 2bafA6 HIS 143 HD2 0.01 0.01 0.01 -0.04 6.97 6.95 2bafA6 HIS 143 HE1 0.01 0.03 0.00 -0.04 7.75 7.74 2bafA6 SER 144 H 0.09 -0.04 -0.19 -0.55 8.46 7.78 2bafA6 SER 144 HA 0.05 -0.01 0.39 -0.75 4.49 4.17 2bafA6 SER 144 HB2 0.05 0.00 0.06 -0.04 3.95 4.02 2bafA6 SER 144 HB3 0.04 0.01 -0.03 -0.04 3.93 3.92 2bafA6 LYS 145 H 0.04 -0.21 0.21 -0.55 8.42 7.90 2bafA6 LYS 145 HA 0.10 0.08 0.38 -0.75 4.32 4.12 2bafA6 LYS 145 HB2 0.10 -0.05 0.07 -0.04 1.87 1.94 2bafA6 LYS 145 HB3 0.05 0.23 -0.09 -0.04 1.79 1.95 2bafA6 LYS 145 HG2 0.04 0.12 -0.16 -0.04 1.46 1.42 2bafA6 LYS 145 HG3 0.02 -0.05 -0.17 -0.04 1.46 1.22 2bafA6 LYS 145 HD2 0.04 -0.05 -0.06 -0.04 1.69 1.59 2bafA6 LYS 145 HD3 0.04 0.07 -0.06 -0.04 1.68 1.68 2bafA6 LYS 145 HE2 0.03 0.06 -0.00 -0.04 2.99 3.04 2bafA6 LYS 145 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 2bafA6 GLN 146 H 0.00 -0.19 0.16 -0.55 8.47 7.90 2bafA6 GLN 146 HA -0.23 0.12 0.45 -0.75 4.36 3.95 2bafA6 GLN 146 HB2 -0.06 0.00 0.15 -0.04 2.15 2.20 2bafA6 GLN 146 HB3 -0.05 -0.03 0.22 -0.04 2.02 2.11 2bafA6 GLN 146 HG2 -0.14 0.02 -0.13 -0.04 2.40 2.10 2bafA6 GLN 146 HG3 -0.18 0.04 0.00 -0.04 2.39 2.21 2bafA6 GLN 146 HE21 -0.04 0.00 0.00 -0.04 6.97 6.89 2bafA6 GLN 146 HE22 -0.07 -0.01 -0.03 -0.04 7.69 7.54 2bafA6 PHE 147 H -0.30 0.49 0.33 -0.55 8.34 8.31 2bafA6 PHE 147 HA 0.00 -0.01 0.44 -0.75 4.62 4.30 2bafA6 PHE 147 HB2 0.00 0.06 -0.01 -0.04 3.15 3.16 2bafA6 PHE 147 HB3 0.00 -0.00 0.05 -0.04 3.06 3.07 2bafA6 PHE 147 HD2 0.00 0.14 -0.13 -0.04 7.28 7.26 2bafA6 PHE 147 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 2bafA6 PHE 147 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 2bafA6 VAL 148 H 0.11 0.09 0.18 -0.55 8.24 8.06 2bafA6 VAL 148 HA -0.02 0.03 0.53 -0.75 4.13 3.91 2bafA6 VAL 148 HB 0.05 0.02 0.12 -0.04 2.12 2.28 2bafA6 VAL 148 HG13 0.02 -0.01 0.01 -0.04 0.97 0.95 2bafA6 VAL 148 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 2bafA6 SER 149 H 0.03 -0.06 0.22 -0.55 8.46 8.10 2bafA6 SER 149 HA 0.09 0.13 0.35 -0.75 4.49 4.31 2bafA6 SER 149 HB2 0.26 0.15 -0.09 -0.04 3.95 4.23 2bafA6 SER 149 HB3 0.30 -0.01 -0.19 -0.04 3.93 3.99 2bafA6 SER 150 H 0.03 -0.11 0.19 -0.55 8.46 8.01 2bafA6 SER 150 HA 0.02 0.11 0.50 -0.75 4.49 4.37 2bafA6 SER 150 HB2 0.01 -0.08 0.19 -0.04 3.95 4.02 2bafA6 SER 150 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 2bafA6 SER 151 H 0.02 -0.04 0.03 -0.55 8.46 7.92 2bafA6 SER 151 HA 0.01 -0.03 0.43 -0.75 4.49 4.15 2bafA6 SER 151 HB2 0.01 -0.07 0.10 -0.04 3.95 3.95 2bafA6 SER 151 HB3 0.02 -0.00 0.08 -0.04 3.93 3.98 2bafA6 THR 152 H 0.01 0.00 0.12 -0.55 8.28 7.87 2bafA6 THR 152 HA 0.02 0.13 0.35 -0.75 4.39 4.14 2bafA6 THR 152 HB 0.01 -0.13 0.16 -0.04 4.32 4.32 2bafA6 THR 152 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 2bafA6 THR 153 H 0.01 0.01 -0.01 -0.55 8.28 7.74 2bafA6 THR 153 HA 0.01 0.24 0.64 -0.75 4.39 4.53 2bafA6 THR 153 HB 0.01 -0.05 0.18 -0.04 4.32 4.42 2bafA6 THR 153 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 2bafA6 VAL 154 H 0.01 0.08 0.08 -0.55 8.24 7.86 2bafA6 VAL 154 HA 0.01 0.12 0.34 -0.75 4.13 3.84 2bafA6 VAL 154 HB 0.00 -0.11 0.15 -0.04 2.12 2.12 2bafA6 VAL 154 HG13 0.00 0.06 -0.13 -0.04 0.97 0.87 2bafA6 VAL 154 HG23 0.00 -0.00 0.05 -0.04 0.95 0.96 2bafA6 ASN 155 H 0.00 0.00 -0.02 -0.55 8.53 7.97 2bafA6 ASN 155 HA 0.00 -0.01 0.30 -0.75 4.76 4.30 2bafA6 ASN 155 HB2 0.01 0.20 -0.01 -0.04 2.88 3.03 2bafA6 ASN 155 HB3 0.01 -0.01 0.09 -0.04 2.79 2.84 2bafA6 ASN 155 HD21 0.01 0.04 -0.02 -0.04 7.03 7.01 2bafA6 ASN 155 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 2bafA6 ARG 156 H 0.01 0.05 0.16 -0.55 8.46 8.12 2bafA6 ARG 156 HA 0.00 0.08 0.48 -0.75 4.34 4.15 2bafA6 ARG 156 HB2 0.01 -0.03 0.19 -0.04 1.90 2.03 2bafA6 ARG 156 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 2bafA6 ARG 156 HG2 0.01 0.04 0.01 -0.04 1.67 1.68 2bafA6 ARG 156 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 2bafA6 ARG 156 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 2bafA6 ARG 156 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 2bafA6 GLY 157 H 0.00 0.01 -0.05 -0.55 8.43 7.85 2bafA6 GLY 157 HA2 0.00 0.14 0.38 -0.51 4.01 4.02 2bafA6 GLY 157 HA3 0.00 0.01 0.30 -0.51 4.01 3.82 2bafA6 GLY 158 H 0.00 0.22 -0.14 -0.55 8.43 7.97 2bafA6 GLY 158 HA2 0.00 0.05 0.47 -0.51 4.01 4.03 2bafA6 GLY 158 HA3 0.00 0.07 0.34 -0.51 4.01 3.91 2bafA6 SER 159 H 0.01 0.12 0.04 -0.55 8.46 8.08 2bafA6 SER 159 HA 0.01 0.05 0.33 -0.75 4.49 4.12 2bafA6 SER 159 HB2 0.01 0.03 -0.01 -0.04 3.95 3.93 2bafA6 SER 159 HB3 0.00 0.14 -0.01 -0.04 3.93 4.02 2bafA6 ALA 160 H 0.00 0.11 0.30 -0.55 8.40 8.26 2bafA6 ALA 160 HA -0.00 -0.05 0.37 -0.75 4.34 3.90 2bafA6 ALA 160 HB3 -0.00 0.06 -0.00 -0.04 1.41 1.43 2bafA6 ILE 161 H -0.00 0.00 -0.10 -0.55 8.25 7.60 2bafA6 ILE 161 HA 0.00 0.16 0.39 -0.75 4.18 3.98 2bafA6 ILE 161 HB 0.01 -0.03 -0.01 -0.04 1.89 1.82 2bafA6 ILE 161 HG12 0.03 0.08 -0.09 -0.04 1.49 1.47 2bafA6 ILE 161 HG13 0.01 0.01 -0.36 -0.04 1.21 0.83 2bafA6 ILE 161 HG23 -0.00 -0.04 -0.04 -0.04 0.93 0.81 2bafA6 ILE 161 HD13 0.02 -0.01 0.00 -0.04 0.88 0.85 2bafA6 GLU 162 H -0.01 -0.06 -0.16 -0.55 8.60 7.82 2bafA6 GLU 162 HA -0.02 -0.06 0.27 -0.75 4.29 3.72 2bafA6 GLU 162 HB2 -0.01 0.25 -0.03 -0.04 2.09 2.25 2bafA6 GLU 162 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.95 2bafA6 GLU 162 HG2 -0.01 -0.06 -0.48 -0.04 2.34 1.75 2bafA6 GLU 162 HG3 -0.01 0.04 -0.11 -0.04 2.34 2.22 2bafA6 SER 163 H -0.04 0.10 -0.15 -0.55 8.46 7.83 2bafA6 SER 163 HA -0.08 0.01 0.49 -0.75 4.49 4.16 2bafA6 SER 163 HB2 -0.01 0.13 -0.18 -0.04 3.95 3.85 2bafA6 SER 163 HB3 -0.02 -0.24 -0.06 -0.04 3.93 3.57 2bafA6 LYS 164 H -0.16 0.14 0.06 -0.55 8.42 7.91 2bafA6 LYS 164 HA -0.10 0.11 0.44 -0.75 4.32 4.01 2bafA6 LYS 164 HB2 -0.10 -0.01 0.10 -0.04 1.87 1.82 2bafA6 LYS 164 HB3 -0.19 -0.05 0.10 -0.04 1.79 1.61 2bafA6 LYS 164 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.39 2bafA6 LYS 164 HG3 -0.03 0.07 -0.06 -0.04 1.46 1.40 2bafA6 LYS 164 HD2 -0.05 0.02 0.04 -0.04 1.69 1.65 2bafA6 LYS 164 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.58 2bafA6 LYS 164 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.93 2bafA6 LYS 164 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2bafA6 HIS 165 H -0.27 -0.02 -0.08 -0.55 8.41 7.49 2bafA6 HIS 165 HA -0.31 0.09 0.39 -0.75 4.63 4.04 2bafA6 HIS 165 HB2 0.04 -0.15 0.14 -0.04 3.26 3.25 2bafA6 HIS 165 HB3 0.18 0.05 0.02 -0.04 3.20 3.42 2bafA6 HIS 165 HD2 0.04 0.02 0.02 -0.04 6.97 7.01 2bafA6 HIS 165 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 2bafA6 PHE 166 H 0.17 -0.00 -0.13 -0.55 8.34 7.83 2bafA6 PHE 166 HA 0.04 0.23 0.30 -0.75 4.62 4.44 2bafA6 PHE 166 HB2 0.05 -0.05 -0.08 -0.04 3.15 3.03 2bafA6 PHE 166 HB3 0.03 0.00 0.02 -0.04 3.06 3.07 2bafA6 PHE 166 HD2 0.04 -0.10 -0.15 -0.04 7.28 7.03 2bafA6 PHE 166 HE2 -0.01 -0.06 -0.01 -0.04 7.38 7.26 2bafA6 PHE 166 HZ -0.00 -0.05 0.01 -0.04 7.32 7.24