============================================================================= 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 -88.700 -40.455 -50.176 -99.200 -91.000 PHE 18 1.000 -91.676 -32.770 -25.803 -99.200 -91.000 HIS 19 0.900 -93.631 -32.296 -17.775 -99.200 -91.000 HIS 43 0.900 -52.385 -6.619 -13.639 -99.200 -91.000 PHE 86 1.000 -21.192 -1.885 1.969 -99.200 -91.000 TRP 88 1.040 -17.705 7.620 -1.959 -99.200 -91.000 TRP6 88 1.020 -15.561 8.684 -1.841 -99.200 -91.000 HIS 89 0.900 -12.243 6.754 -6.517 -99.200 -91.000 HIS 90 0.900 -14.754 6.342 -10.514 -99.200 -91.000 PHE 92 1.000 -7.356 0.576 -10.521 -99.200 -91.000 PHE 101 1.000 8.909 0.079 0.411 -99.200 -91.000 PHE 102 1.000 13.630 4.092 1.059 -99.200 -91.000 HIS 103 0.900 10.833 0.085 7.337 -99.200 -91.000 PHE 109 1.000 22.613 1.592 17.144 -99.200 -91.000 PHE 110 1.000 26.271 1.711 8.937 -99.200 -91.000 HIS 115 0.900 26.624 12.368 16.260 -99.200 -91.000 PHE 117 1.000 31.301 13.194 27.164 -99.200 -91.000 PHE 127 1.000 41.962 31.166 29.674 -99.200 -91.000 HIS 143 0.900 61.371 42.584 21.129 -99.200 -91.000 PHE 147 1.000 76.648 39.865 20.862 -99.200 -91.000 HIS 165 0.900 101.647 51.802 43.328 -99.200 -91.000 PHE 166 1.000 104.608 43.872 37.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bafA15 MET 1 HA -0.04 -0.05 0.11 -0.75 4.52 3.79 2bafA15 MET 1 HB2 -0.04 0.00 0.04 -0.04 2.15 2.11 2bafA15 MET 1 HB3 -0.03 -0.02 0.13 -0.04 2.03 2.08 2bafA15 MET 1 HG2 -0.02 -0.01 0.04 -0.04 2.63 2.59 2bafA15 MET 1 HG3 -0.03 -0.00 0.03 -0.04 2.56 2.52 2bafA15 MET 1 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.06 2bafA15 GLY 2 H -0.10 0.22 -0.01 -0.55 8.43 7.99 2bafA15 GLY 2 HA2 -0.07 -0.05 0.43 -0.51 4.01 3.81 2bafA15 GLY 2 HA3 -0.10 0.06 0.33 -0.51 4.01 3.80 2bafA15 THR 3 H -0.06 0.07 0.09 -0.55 8.28 7.84 2bafA15 THR 3 HA -0.11 0.04 0.46 -0.75 4.39 4.03 2bafA15 THR 3 HB 0.05 0.02 0.08 -0.04 4.32 4.43 2bafA15 THR 3 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 2bafA15 PHE 4 H 0.19 0.04 0.15 -0.55 8.34 8.17 2bafA15 PHE 4 HA 0.00 0.06 0.44 -0.75 4.62 4.37 2bafA15 PHE 4 HB2 0.00 -0.05 0.08 -0.04 3.15 3.14 2bafA15 PHE 4 HB3 0.00 0.08 0.04 -0.04 3.06 3.14 2bafA15 PHE 4 HD2 0.00 -0.03 0.08 -0.04 7.28 7.29 2bafA15 PHE 4 HE2 0.00 -0.01 0.02 -0.04 7.38 7.35 2bafA15 PHE 4 HZ 0.00 -0.00 0.01 -0.04 7.32 7.29 2bafA15 ARG 5 H 0.11 0.08 0.17 -0.55 8.46 8.26 2bafA15 ARG 5 HA 0.05 0.03 0.45 -0.75 4.34 4.12 2bafA15 ARG 5 HB2 0.05 -0.03 0.13 -0.04 1.90 2.01 2bafA15 ARG 5 HB3 0.03 0.04 0.06 -0.04 1.80 1.89 2bafA15 ARG 5 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 2bafA15 ARG 5 HG3 0.02 -0.00 0.11 -0.04 1.67 1.75 2bafA15 ARG 5 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 2bafA15 ARG 5 HD3 0.02 -0.02 0.04 -0.04 3.22 3.22 2bafA15 GLU 6 H 0.04 0.11 0.11 -0.55 8.60 8.32 2bafA15 GLU 6 HA 0.03 0.15 0.61 -0.75 4.29 4.34 2bafA15 GLU 6 HB2 0.04 -0.01 0.02 -0.04 2.09 2.09 2bafA15 GLU 6 HB3 0.03 -0.07 0.18 -0.04 1.99 2.09 2bafA15 GLU 6 HG2 0.05 0.15 -0.18 -0.04 2.34 2.33 2bafA15 GLU 6 HG3 0.09 0.18 -0.73 -0.04 2.34 1.84 2bafA15 GLU 7 H 0.02 0.24 0.14 -0.55 8.60 8.46 2bafA15 GLU 7 HA 0.01 0.04 0.51 -0.75 4.29 4.11 2bafA15 GLU 7 HB2 0.01 0.05 0.04 -0.04 2.09 2.15 2bafA15 GLU 7 HB3 0.01 0.14 -0.05 -0.04 1.99 2.04 2bafA15 GLU 7 HG2 0.01 0.00 -0.14 -0.04 2.34 2.17 2bafA15 GLU 7 HG3 0.01 0.05 -0.12 -0.04 2.34 2.24 2bafA15 GLY 8 H 0.01 0.12 0.12 -0.55 8.43 8.13 2bafA15 GLY 8 HA2 0.01 -0.03 0.42 -0.51 4.01 3.90 2bafA15 GLY 8 HA3 0.01 0.02 0.30 -0.51 4.01 3.82 2bafA15 SER 9 H 0.01 0.02 0.17 -0.55 8.46 8.11 2bafA15 SER 9 HA 0.00 0.15 0.45 -0.75 4.49 4.34 2bafA15 SER 9 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 2bafA15 SER 9 HB3 0.01 0.05 0.17 -0.04 3.93 4.12 2bafA15 VAL 10 H 0.00 -0.02 0.08 -0.55 8.24 7.76 2bafA15 VAL 10 HA -0.00 -0.07 0.39 -0.75 4.13 3.69 2bafA15 VAL 10 HB 0.00 0.31 -0.05 -0.04 2.12 2.33 2bafA15 VAL 10 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.96 2bafA15 VAL 10 HG23 0.00 -0.03 -0.33 -0.04 0.95 0.55 2bafA15 SER 11 H -0.00 0.09 0.12 -0.55 8.46 8.12 2bafA15 SER 11 HA -0.01 -0.01 0.33 -0.75 4.49 4.04 2bafA15 SER 11 HB2 -0.00 -0.07 -0.04 -0.04 3.95 3.79 2bafA15 SER 11 HB3 -0.00 0.25 -0.06 -0.04 3.93 4.08 2bafA15 SER 12 H -0.00 -0.20 -0.74 -0.55 8.46 6.96 2bafA15 SER 12 HA -0.00 0.22 0.32 -0.75 4.49 4.27 2bafA15 SER 12 HB2 -0.00 0.04 -0.01 -0.04 3.95 3.93 2bafA15 SER 12 HB3 -0.01 -0.14 0.10 -0.04 3.93 3.84 2bafA15 GLY 13 H -0.01 0.02 0.07 -0.55 8.43 7.97 2bafA15 GLY 13 HA2 -0.02 0.11 0.33 -0.51 4.01 3.92 2bafA15 GLY 13 HA3 -0.02 0.15 0.30 -0.51 4.01 3.93 2bafA15 THR 14 H -0.03 0.08 0.13 -0.55 8.28 7.91 2bafA15 THR 14 HA -0.06 0.18 0.66 -0.75 4.39 4.41 2bafA15 THR 14 HB -0.03 0.07 0.11 -0.04 4.32 4.43 2bafA15 THR 14 HG23 0.01 -0.01 0.06 -0.04 1.22 1.23 2bafA15 LYS 15 H -0.07 0.03 -0.17 -0.55 8.42 7.67 2bafA15 LYS 15 HA -0.14 0.14 0.46 -0.75 4.32 4.03 2bafA15 LYS 15 HB2 -0.05 0.01 0.04 -0.04 1.87 1.83 2bafA15 LYS 15 HB3 -0.05 0.07 0.17 -0.04 1.79 1.95 2bafA15 LYS 15 HG2 -0.05 0.06 0.00 -0.04 1.46 1.43 2bafA15 LYS 15 HG3 -0.04 -0.16 0.02 -0.04 1.46 1.23 2bafA15 LYS 15 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.62 2bafA15 LYS 15 HD3 -0.02 0.06 0.02 -0.04 1.68 1.69 2bafA15 LYS 15 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.96 2bafA15 LYS 15 HE3 -0.02 -0.08 -0.01 -0.04 2.99 2.85 2bafA15 GLN 16 H -0.19 -0.01 -1.10 -0.55 8.47 6.64 2bafA15 GLN 16 HA -0.09 0.12 0.36 -0.75 4.36 4.00 2bafA15 GLN 16 HB2 -0.04 -0.01 0.09 -0.04 2.15 2.14 2bafA15 GLN 16 HB3 -0.05 0.15 -0.12 -0.04 2.02 1.96 2bafA15 GLN 16 HG2 -0.03 -0.01 -0.18 -0.04 2.40 2.13 2bafA15 GLN 16 HG3 -0.06 -0.15 -0.48 -0.04 2.39 1.66 2bafA15 GLN 16 HE21 -0.01 -0.02 -0.09 -0.04 6.97 6.82 2bafA15 GLN 16 HE22 -0.02 -0.02 -0.07 -0.04 7.69 7.54 2bafA15 GLU 17 H -0.25 -0.00 0.11 -0.55 8.60 7.92 2bafA15 GLU 17 HA -0.00 0.11 0.52 -0.75 4.29 4.16 2bafA15 GLU 17 HB2 -0.02 0.03 0.23 -0.04 2.09 2.28 2bafA15 GLU 17 HB3 -0.08 -0.01 0.15 -0.04 1.99 2.01 2bafA15 GLU 17 HG2 0.28 -0.01 -0.02 -0.04 2.34 2.54 2bafA15 GLU 17 HG3 0.09 0.03 0.11 -0.04 2.34 2.53 2bafA15 PHE 18 H -0.57 0.16 -0.11 -0.55 8.34 7.27 2bafA15 PHE 18 HA 0.04 0.14 0.43 -0.75 4.62 4.48 2bafA15 PHE 18 HB2 0.02 -0.25 0.16 -0.04 3.15 3.04 2bafA15 PHE 18 HB3 0.02 0.19 -0.10 -0.04 3.06 3.12 2bafA15 PHE 18 HD2 -0.00 0.00 -0.32 -0.04 7.28 6.91 2bafA15 PHE 18 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.27 2bafA15 PHE 18 HZ -0.01 -0.00 -0.03 -0.04 7.32 7.23 2bafA15 HIS 19 H 0.38 -0.21 0.17 -0.55 8.41 8.21 2bafA15 HIS 19 HA 0.13 0.13 0.46 -0.75 4.63 4.59 2bafA15 HIS 19 HB2 0.01 0.15 -0.27 -0.04 3.26 3.12 2bafA15 HIS 19 HB3 0.05 -0.08 -0.21 -0.04 3.20 2.92 2bafA15 HIS 19 HD2 -0.01 0.03 0.03 -0.04 6.97 6.97 2bafA15 HIS 19 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 2bafA15 THR 20 H 0.23 -0.26 0.14 -0.55 8.28 7.83 2bafA15 THR 20 HA 0.07 -0.04 0.38 -0.75 4.39 4.04 2bafA15 THR 20 HB 0.00 0.22 0.10 -0.04 4.32 4.60 2bafA15 THR 20 HG23 0.00 0.00 -0.03 -0.04 1.22 1.15 2bafA15 GLY 21 H 0.09 0.06 -0.15 -0.55 8.43 7.88 2bafA15 GLY 21 HA2 0.09 0.14 0.45 -0.51 4.01 4.18 2bafA15 GLY 21 HA3 0.14 0.02 0.29 -0.51 4.01 3.95 2bafA15 LYS 22 H 0.05 0.16 0.05 -0.55 8.42 8.13 2bafA15 LYS 22 HA 0.02 0.09 0.46 -0.75 4.32 4.14 2bafA15 LYS 22 HB2 0.01 -0.02 0.20 -0.04 1.87 2.02 2bafA15 LYS 22 HB3 0.01 0.05 0.02 -0.04 1.79 1.84 2bafA15 LYS 22 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 2bafA15 LYS 22 HG3 0.01 -0.04 0.08 -0.04 1.46 1.46 2bafA15 LYS 22 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.66 2bafA15 LYS 22 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 2bafA15 LYS 22 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 2bafA15 LYS 22 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.96 2bafA15 LEU 23 H 0.02 0.28 0.26 -0.55 8.37 8.38 2bafA15 LEU 23 HA 0.02 0.01 0.50 -0.75 4.35 4.13 2bafA15 LEU 23 HB2 0.01 0.07 0.19 -0.04 1.64 1.87 2bafA15 LEU 23 HB3 0.01 0.07 0.31 -0.04 1.64 1.99 2bafA15 LEU 23 HG 0.01 -0.19 0.05 -0.04 1.64 1.47 2bafA15 LEU 23 HD13 0.01 0.01 0.04 -0.04 0.93 0.94 2bafA15 LEU 23 HD23 0.00 0.05 0.08 -0.04 0.89 0.98 2bafA15 VAL 24 H 0.02 0.56 0.21 -0.55 8.24 8.47 2bafA15 VAL 24 HA 0.01 0.11 0.36 -0.75 4.13 3.86 2bafA15 VAL 24 HB 0.01 0.01 0.10 -0.04 2.12 2.20 2bafA15 VAL 24 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 2bafA15 VAL 24 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 2bafA15 THR 25 H 0.01 -0.04 -0.64 -0.55 8.28 7.06 2bafA15 THR 25 HA 0.01 0.06 0.39 -0.75 4.39 4.09 2bafA15 THR 25 HB 0.00 0.01 0.05 -0.04 4.32 4.35 2bafA15 THR 25 HG23 0.01 -0.02 0.03 -0.04 1.22 1.20 2bafA15 THR 26 H 0.01 0.30 -0.27 -0.55 8.28 7.77 2bafA15 THR 26 HA 0.00 0.10 0.46 -0.75 4.39 4.20 2bafA15 THR 26 HB 0.00 -0.07 -0.09 -0.04 4.32 4.12 2bafA15 THR 26 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 2bafA15 LYS 27 H 0.00 0.28 0.08 -0.55 8.42 8.22 2bafA15 LYS 27 HA 0.00 -0.02 0.54 -0.75 4.32 4.09 2bafA15 LYS 27 HB2 0.00 -0.05 -0.02 -0.04 1.87 1.77 2bafA15 LYS 27 HB3 0.00 0.17 0.05 -0.04 1.79 1.97 2bafA15 LYS 27 HG2 0.00 -0.05 -0.44 -0.04 1.46 0.94 2bafA15 LYS 27 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 2bafA15 LYS 27 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.55 2bafA15 LYS 27 HD3 0.01 0.01 -0.12 -0.04 1.68 1.54 2bafA15 LYS 27 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 2bafA15 LYS 27 HE3 0.00 0.07 -0.06 -0.04 2.99 2.96 2bafA15 GLY 28 H 0.00 0.07 0.10 -0.55 8.43 8.06 2bafA15 GLY 28 HA2 0.00 0.02 0.37 -0.51 4.01 3.89 2bafA15 GLY 28 HA3 0.00 0.05 0.33 -0.51 4.01 3.89 2bafA15 ASP 29 H 0.00 0.20 0.14 -0.55 8.40 8.19 2bafA15 ASP 29 HA 0.00 0.07 0.65 -0.75 4.63 4.59 2bafA15 ASP 29 HB2 0.00 0.01 0.03 -0.04 2.71 2.70 2bafA15 ASP 29 HB3 0.00 -0.00 -0.02 -0.04 2.70 2.64 2bafA15 LYS 30 H 0.00 0.09 0.05 -0.55 8.42 8.01 2bafA15 LYS 30 HA 0.00 0.08 0.33 -0.75 4.32 3.99 2bafA15 LYS 30 HB2 0.00 -0.12 0.19 -0.04 1.87 1.90 2bafA15 LYS 30 HB3 0.00 0.05 0.11 -0.04 1.79 1.91 2bafA15 LYS 30 HG2 0.00 -0.01 0.06 -0.04 1.46 1.48 2bafA15 LYS 30 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 2bafA15 LYS 30 HD2 0.00 0.03 0.04 -0.04 1.69 1.73 2bafA15 LYS 30 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 2bafA15 LYS 30 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 2bafA15 LYS 30 HE3 0.00 -0.06 0.06 -0.04 2.99 2.95 2bafA15 GLU 31 H 0.00 0.05 0.06 -0.55 8.60 8.16 2bafA15 GLU 31 HA 0.00 -0.07 0.36 -0.75 4.29 3.82 2bafA15 GLU 31 HB2 0.00 0.13 -0.44 -0.04 2.09 1.74 2bafA15 GLU 31 HB3 0.00 0.09 -0.11 -0.04 1.99 1.92 2bafA15 GLU 31 HG2 0.00 -0.08 -0.04 -0.04 2.34 2.18 2bafA15 GLU 31 HG3 0.00 0.02 -0.09 -0.04 2.34 2.23 2bafA15 LEU 32 H 0.00 0.05 0.05 -0.55 8.37 7.92 2bafA15 LEU 32 HA 0.00 0.13 0.36 -0.75 4.35 4.09 2bafA15 LEU 32 HB2 0.00 -0.06 0.12 -0.04 1.64 1.66 2bafA15 LEU 32 HB3 0.00 0.04 -0.00 -0.04 1.64 1.64 2bafA15 LEU 32 HG 0.00 0.05 0.01 -0.04 1.64 1.66 2bafA15 LEU 32 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 2bafA15 LEU 32 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2bafA15 LEU 33 H 0.00 -0.03 -0.19 -0.55 8.37 7.61 2bafA15 LEU 33 HA 0.00 0.10 0.53 -0.75 4.35 4.22 2bafA15 LEU 33 HB2 0.01 -0.05 0.11 -0.04 1.64 1.66 2bafA15 LEU 33 HB3 0.01 0.09 0.02 -0.04 1.64 1.71 2bafA15 LEU 33 HG 0.01 -0.14 0.05 -0.04 1.64 1.52 2bafA15 LEU 33 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2bafA15 LEU 33 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 2bafA15 ILE 34 H 0.00 0.26 0.17 -0.55 8.25 8.13 2bafA15 ILE 34 HA 0.00 0.05 0.34 -0.75 4.18 3.82 2bafA15 ILE 34 HB 0.00 -0.09 0.05 -0.04 1.89 1.82 2bafA15 ILE 34 HG12 0.00 0.07 0.16 -0.04 1.49 1.68 2bafA15 ILE 34 HG13 0.00 -0.00 -0.09 -0.04 1.21 1.08 2bafA15 ILE 34 HG23 0.00 0.05 0.05 -0.04 0.93 0.99 2bafA15 ILE 34 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 2bafA15 ASP 35 H 0.00 0.08 0.08 -0.55 8.40 8.01 2bafA15 ASP 35 HA 0.00 -0.03 0.32 -0.75 4.63 4.17 2bafA15 ASP 35 HB2 0.00 0.19 0.03 -0.04 2.71 2.89 2bafA15 ASP 35 HB3 0.00 -0.03 0.01 -0.04 2.70 2.65 2bafA15 ASN 36 H 0.00 0.04 -0.03 -0.55 8.53 7.99 2bafA15 ASN 36 HA 0.01 0.11 0.32 -0.75 4.76 4.45 2bafA15 ASN 36 HB2 0.00 0.01 0.02 -0.04 2.88 2.87 2bafA15 ASN 36 HB3 0.00 -0.05 0.11 -0.04 2.79 2.82 2bafA15 ASN 36 HD21 0.00 -0.07 -0.03 -0.04 7.03 6.89 2bafA15 ASN 36 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 2bafA15 GLU 37 H 0.01 0.25 0.12 -0.55 8.60 8.43 2bafA15 GLU 37 HA 0.00 0.00 0.39 -0.75 4.29 3.93 2bafA15 GLU 37 HB2 0.00 0.10 0.09 -0.04 2.09 2.24 2bafA15 GLU 37 HB3 0.01 -0.02 0.09 -0.04 1.99 2.03 2bafA15 GLU 37 HG2 0.00 0.01 -0.03 -0.04 2.34 2.27 2bafA15 GLU 37 HG3 0.01 -0.05 -0.19 -0.04 2.34 2.06 2bafA15 LYS 38 H 0.00 0.16 0.16 -0.55 8.42 8.20 2bafA15 LYS 38 HA 0.01 0.02 0.36 -0.75 4.32 3.95 2bafA15 LYS 38 HB2 0.01 0.09 -0.07 -0.04 1.87 1.86 2bafA15 LYS 38 HB3 0.01 -0.03 0.13 -0.04 1.79 1.86 2bafA15 LYS 38 HG2 0.01 0.03 0.04 -0.04 1.46 1.49 2bafA15 LYS 38 HG3 0.01 -0.03 -0.12 -0.04 1.46 1.27 2bafA15 LYS 38 HD2 0.01 0.03 -0.05 -0.04 1.69 1.63 2bafA15 LYS 38 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 2bafA15 LYS 38 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2bafA15 LYS 38 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2bafA15 VAL 39 H 0.01 -0.03 0.28 -0.55 8.24 7.95 2bafA15 VAL 39 HA 0.01 0.10 0.36 -0.75 4.13 3.86 2bafA15 VAL 39 HB 0.01 0.20 -0.15 -0.04 2.12 2.13 2bafA15 VAL 39 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 2bafA15 VAL 39 HG23 0.00 -0.02 -0.02 -0.04 0.95 0.87 2bafA15 THR 40 H 0.03 0.01 0.17 -0.55 8.28 7.93 2bafA15 THR 40 HA 0.09 0.02 0.47 -0.75 4.39 4.22 2bafA15 THR 40 HB 0.04 -0.01 0.16 -0.04 4.32 4.48 2bafA15 THR 40 HG23 0.04 0.01 0.09 -0.04 1.22 1.32 2bafA15 SER 41 H 0.07 0.46 0.42 -0.55 8.46 8.87 2bafA15 SER 41 HA 0.03 0.11 0.38 -0.75 4.49 4.26 2bafA15 SER 41 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 2bafA15 SER 41 HB3 0.06 -0.07 0.03 -0.04 3.93 3.91 2bafA15 GLY 42 H 0.07 -0.12 -0.90 -0.55 8.43 6.93 2bafA15 GLY 42 HA2 -0.10 -0.06 0.21 -0.51 4.01 3.55 2bafA15 GLY 42 HA3 -0.03 0.13 0.41 -0.51 4.01 4.01 2bafA15 HIS 43 H -0.00 -0.04 -0.07 -0.55 8.41 7.75 2bafA15 HIS 43 HA 0.00 0.17 0.34 -0.75 4.63 4.39 2bafA15 HIS 43 HB2 0.00 -0.03 0.15 -0.04 3.26 3.35 2bafA15 HIS 43 HB3 0.00 0.05 0.07 -0.04 3.20 3.29 2bafA15 HIS 43 HD2 0.00 -0.08 0.07 -0.04 6.97 6.91 2bafA15 HIS 43 HE1 0.00 0.05 0.02 -0.04 7.75 7.78 2bafA15 THR 44 H 0.18 0.06 0.07 -0.55 8.28 8.04 2bafA15 THR 44 HA 0.03 -0.00 0.26 -0.75 4.39 3.92 2bafA15 THR 44 HB -0.10 0.26 0.06 -0.04 4.32 4.50 2bafA15 THR 44 HG23 -0.05 -0.01 0.04 -0.04 1.22 1.16 2bafA15 THR 45 H 0.08 -0.02 -0.19 -0.55 8.28 7.60 2bafA15 THR 45 HA 0.02 0.14 0.65 -0.75 4.39 4.45 2bafA15 THR 45 HB 0.04 -0.06 0.09 -0.04 4.32 4.35 2bafA15 THR 45 HG23 0.02 0.04 -0.07 -0.04 1.22 1.17 2bafA15 THR 46 H 0.01 0.18 0.16 -0.55 8.28 8.08 2bafA15 THR 46 HA 0.01 0.00 0.34 -0.75 4.39 3.99 2bafA15 THR 46 HB 0.01 0.03 0.11 -0.04 4.32 4.43 2bafA15 THR 46 HG23 0.01 0.01 0.07 -0.04 1.22 1.26 2bafA15 THR 47 H 0.01 0.10 0.04 -0.55 8.28 7.89 2bafA15 THR 47 HA 0.01 0.06 0.45 -0.75 4.39 4.15 2bafA15 THR 47 HB 0.01 0.14 -0.04 -0.04 4.32 4.40 2bafA15 THR 47 HG23 0.01 0.04 -0.05 -0.04 1.22 1.18 2bafA15 ARG 48 H 0.01 0.21 0.12 -0.55 8.46 8.24 2bafA15 ARG 48 HA 0.01 0.16 0.82 -0.75 4.34 4.57 2bafA15 ARG 48 HB2 0.01 -0.08 0.03 -0.04 1.90 1.82 2bafA15 ARG 48 HB3 0.01 0.19 0.05 -0.04 1.80 2.00 2bafA15 ARG 48 HG2 0.01 0.04 0.07 -0.04 1.67 1.74 2bafA15 ARG 48 HG3 0.01 -0.12 -0.49 -0.04 1.67 1.03 2bafA15 ARG 48 HD2 0.01 0.07 -0.01 -0.04 3.22 3.24 2bafA15 ARG 48 HD3 0.01 -0.01 0.00 -0.04 3.22 3.17 2bafA15 ARG 49 H 0.01 0.29 0.24 -0.55 8.46 8.45 2bafA15 ARG 49 HA 0.01 0.04 0.71 -0.75 4.34 4.34 2bafA15 ARG 49 HB2 0.00 0.06 0.17 -0.04 1.90 2.09 2bafA15 ARG 49 HB3 0.00 -0.05 -0.00 -0.04 1.80 1.71 2bafA15 ARG 49 HG2 0.00 -0.00 0.00 -0.04 1.67 1.63 2bafA15 ARG 49 HG3 0.00 0.01 -0.02 -0.04 1.67 1.62 2bafA15 ARG 49 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 2bafA15 ARG 49 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 2bafA15 SER 50 H 0.01 0.07 0.14 -0.55 8.46 8.12 2bafA15 SER 50 HA 0.01 -0.00 0.36 -0.75 4.49 4.10 2bafA15 SER 50 HB2 0.01 0.17 -0.08 -0.04 3.95 4.01 2bafA15 SER 50 HB3 0.01 -0.11 0.12 -0.04 3.93 3.90 2bafA15 CYS 51 H 0.01 0.05 0.15 -0.55 8.50 8.16 2bafA15 CYS 51 HA 0.01 0.11 0.43 -0.75 4.58 4.37 2bafA15 CYS 51 HB2 0.01 -0.02 0.02 -0.04 2.97 2.94 2bafA15 CYS 51 HB3 0.01 0.02 0.15 -0.04 2.97 3.10 2bafA15 SER 52 H 0.01 -0.09 -0.14 -0.55 8.46 7.69 2bafA15 SER 52 HA 0.01 -0.10 0.28 -0.75 4.49 3.93 2bafA15 SER 52 HB2 0.01 -0.15 0.08 -0.04 3.95 3.85 2bafA15 SER 52 HB3 0.01 0.06 -0.06 -0.04 3.93 3.90 2bafA15 LYS 53 H 0.01 0.30 0.01 -0.55 8.42 8.18 2bafA15 LYS 53 HA 0.01 0.17 0.88 -0.75 4.32 4.62 2bafA15 LYS 53 HB2 0.01 -0.05 -0.01 -0.04 1.87 1.78 2bafA15 LYS 53 HB3 0.01 0.20 0.27 -0.04 1.79 2.22 2bafA15 LYS 53 HG2 0.01 -0.07 -0.13 -0.04 1.46 1.22 2bafA15 LYS 53 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 2bafA15 LYS 53 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 2bafA15 LYS 53 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 2bafA15 LYS 53 HE2 0.01 0.10 0.05 -0.04 2.99 3.11 2bafA15 LYS 53 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 2bafA15 VAL 54 H 0.01 0.30 0.07 -0.55 8.24 8.07 2bafA15 VAL 54 HA 0.00 0.02 1.01 -0.75 4.13 4.41 2bafA15 VAL 54 HB 0.01 0.03 0.11 -0.04 2.12 2.22 2bafA15 VAL 54 HG13 0.00 0.02 -0.11 -0.04 0.97 0.85 2bafA15 VAL 54 HG23 0.01 -0.05 -0.24 -0.04 0.95 0.63 2bafA15 ILE 55 H 0.00 0.31 0.19 -0.55 8.25 8.21 2bafA15 ILE 55 HA 0.00 0.11 0.95 -0.75 4.18 4.49 2bafA15 ILE 55 HB 0.00 -0.01 -0.02 -0.04 1.89 1.82 2bafA15 ILE 55 HG12 0.00 0.01 -0.02 -0.04 1.49 1.44 2bafA15 ILE 55 HG13 0.00 -0.08 -0.12 -0.04 1.21 0.98 2bafA15 ILE 55 HG23 0.00 0.00 -0.02 -0.04 0.93 0.87 2bafA15 ILE 55 HD13 0.00 0.03 0.10 -0.04 0.88 0.97 2bafA15 THR 56 H 0.00 0.20 0.11 -0.55 8.28 8.04 2bafA15 THR 56 HA 0.00 0.31 0.85 -0.75 4.39 4.80 2bafA15 THR 56 HB 0.00 -0.05 -0.06 -0.04 4.32 4.16 2bafA15 THR 56 HG23 0.00 0.04 -0.24 -0.04 1.22 0.98 2bafA15 LYS 57 H 0.00 0.24 -0.15 -0.55 8.42 7.95 2bafA15 LYS 57 HA 0.00 0.18 0.89 -0.75 4.32 4.64 2bafA15 LYS 57 HB2 0.00 0.02 -0.10 -0.04 1.87 1.75 2bafA15 LYS 57 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 2bafA15 LYS 57 HG2 0.00 0.03 -0.17 -0.04 1.46 1.28 2bafA15 LYS 57 HG3 0.00 0.04 0.02 -0.04 1.46 1.48 2bafA15 LYS 57 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.55 2bafA15 LYS 57 HD3 0.00 0.01 -0.05 -0.04 1.68 1.59 2bafA15 LYS 57 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.90 2bafA15 LYS 57 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 2bafA15 THR 58 H 0.00 0.25 0.11 -0.55 8.28 8.09 2bafA15 THR 58 HA 0.00 0.35 1.08 -0.75 4.39 5.06 2bafA15 THR 58 HB 0.00 0.04 -0.04 -0.04 4.32 4.28 2bafA15 THR 58 HG23 0.00 -0.03 -0.18 -0.04 1.22 0.97 2bafA15 VAL 59 H 0.00 0.46 0.18 -0.55 8.24 8.33 2bafA15 VAL 59 HA 0.00 0.12 0.90 -0.75 4.13 4.40 2bafA15 VAL 59 HB 0.00 0.02 0.02 -0.04 2.12 2.12 2bafA15 VAL 59 HG13 0.00 0.05 -0.27 -0.04 0.97 0.70 2bafA15 VAL 59 HG23 -0.00 0.00 0.06 -0.04 0.95 0.97 2bafA15 THR 60 H 0.00 0.17 0.13 -0.55 8.28 8.03 2bafA15 THR 60 HA 0.00 0.22 0.84 -0.75 4.39 4.70 2bafA15 THR 60 HB 0.00 0.03 -0.04 -0.04 4.32 4.27 2bafA15 THR 60 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.01 2bafA15 ASN 61 H 0.00 0.21 -0.05 -0.55 8.53 8.14 2bafA15 ASN 61 HA 0.00 0.23 0.78 -0.75 4.76 5.02 2bafA15 ASN 61 HB2 -0.00 0.13 -0.17 -0.04 2.88 2.80 2bafA15 ASN 61 HB3 -0.00 -0.16 0.02 -0.04 2.79 2.61 2bafA15 ASN 61 HD21 -0.00 0.02 0.07 -0.04 7.03 7.08 2bafA15 ASN 61 HD22 -0.00 0.12 0.06 -0.04 7.74 7.87 2bafA15 ALA 62 H -0.00 0.20 0.15 -0.55 8.40 8.20 2bafA15 ALA 62 HA -0.00 0.14 0.44 -0.75 4.34 4.17 2bafA15 ALA 62 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2bafA15 ASP 63 H -0.00 0.08 -0.09 -0.55 8.40 7.84 2bafA15 ASP 63 HA -0.00 0.14 0.40 -0.75 4.63 4.42 2bafA15 ASP 63 HB2 -0.00 0.07 0.13 -0.04 2.71 2.87 2bafA15 ASP 63 HB3 -0.00 0.02 0.10 -0.04 2.70 2.77 2bafA15 GLY 64 H -0.00 0.19 -1.19 -0.55 8.43 6.89 2bafA15 GLY 64 HA2 -0.00 0.07 0.23 -0.51 4.01 3.80 2bafA15 GLY 64 HA3 -0.00 0.16 0.61 -0.51 4.01 4.27 2bafA15 ARG 65 H -0.00 -0.06 -0.36 -0.55 8.46 7.49 2bafA15 ARG 65 HA -0.00 0.11 0.35 -0.75 4.34 4.05 2bafA15 ARG 65 HB2 -0.00 -0.02 0.02 -0.04 1.90 1.86 2bafA15 ARG 65 HB3 -0.00 -0.06 0.13 -0.04 1.80 1.84 2bafA15 ARG 65 HG2 -0.00 0.01 -0.05 -0.04 1.67 1.59 2bafA15 ARG 65 HG3 -0.00 0.04 -0.02 -0.04 1.67 1.65 2bafA15 ARG 65 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.18 2bafA15 ARG 65 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.16 2bafA15 THR 66 H -0.00 0.59 0.35 -0.55 8.28 8.68 2bafA15 THR 66 HA 0.00 0.33 0.92 -0.75 4.39 4.89 2bafA15 THR 66 HB 0.00 -0.04 0.06 -0.04 4.32 4.30 2bafA15 THR 66 HG23 0.00 -0.03 -0.18 -0.04 1.22 0.97 2bafA15 GLU 67 H 0.00 0.41 -0.01 -0.55 8.60 8.45 2bafA15 GLU 67 HA 0.00 0.12 0.75 -0.75 4.29 4.41 2bafA15 GLU 67 HB2 -0.00 -0.01 0.02 -0.04 2.09 2.05 2bafA15 GLU 67 HB3 -0.00 -0.02 0.13 -0.04 1.99 2.05 2bafA15 GLU 67 HG2 -0.00 0.02 0.01 -0.04 2.34 2.33 2bafA15 GLU 67 HG3 -0.00 -0.01 -0.04 -0.04 2.34 2.25 2bafA15 THR 68 H 0.00 0.23 0.17 -0.55 8.28 8.13 2bafA15 THR 68 HA 0.00 0.07 0.82 -0.75 4.39 4.53 2bafA15 THR 68 HB 0.00 -0.05 0.05 -0.04 4.32 4.28 2bafA15 THR 68 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12 2bafA15 THR 69 H 0.00 0.66 0.18 -0.55 8.28 8.57 2bafA15 THR 69 HA 0.00 0.19 0.70 -0.75 4.39 4.53 2bafA15 THR 69 HB 0.00 -0.33 0.29 -0.04 4.32 4.25 2bafA15 THR 69 HG23 0.00 0.01 0.12 -0.04 1.22 1.31 2bafA15 LYS 70 H 0.00 0.06 -0.75 -0.55 8.42 7.18 2bafA15 LYS 70 HA 0.00 0.01 0.45 -0.75 4.32 4.03 2bafA15 LYS 70 HB2 0.00 0.03 0.13 -0.04 1.87 1.99 2bafA15 LYS 70 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 2bafA15 LYS 70 HG2 0.00 -0.02 -0.10 -0.04 1.46 1.30 2bafA15 LYS 70 HG3 0.00 -0.09 -0.06 -0.04 1.46 1.27 2bafA15 LYS 70 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 2bafA15 LYS 70 HD3 0.00 0.00 -0.05 -0.04 1.68 1.59 2bafA15 LYS 70 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2bafA15 LYS 70 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.89 2bafA15 GLU 71 H 0.00 0.84 0.56 -0.55 8.60 9.46 2bafA15 GLU 71 HA 0.00 0.11 0.85 -0.75 4.29 4.49 2bafA15 GLU 71 HB2 0.00 0.07 0.11 -0.04 2.09 2.23 2bafA15 GLU 71 HB3 0.00 -0.03 0.05 -0.04 1.99 1.97 2bafA15 GLU 71 HG2 0.00 0.02 -0.14 -0.04 2.34 2.18 2bafA15 GLU 71 HG3 0.00 -0.08 -0.36 -0.04 2.34 1.85 2bafA15 VAL 72 H 0.00 0.20 0.19 -0.55 8.24 8.08 2bafA15 VAL 72 HA 0.00 0.09 0.97 -0.75 4.13 4.43 2bafA15 VAL 72 HB 0.00 -0.02 -0.03 -0.04 2.12 2.04 2bafA15 VAL 72 HG13 0.00 -0.01 -0.28 -0.04 0.97 0.65 2bafA15 VAL 72 HG23 0.00 -0.01 0.04 -0.04 0.95 0.94 2bafA15 VAL 73 H 0.00 0.45 0.35 -0.55 8.24 8.49 2bafA15 VAL 73 HA 0.00 0.04 0.99 -0.75 4.13 4.41 2bafA15 VAL 73 HB 0.00 0.13 0.29 -0.04 2.12 2.50 2bafA15 VAL 73 HG13 0.00 0.04 0.04 -0.04 0.97 1.02 2bafA15 VAL 73 HG23 0.00 -0.00 -0.16 -0.04 0.95 0.75 2bafA15 LYS 74 H 0.00 0.11 0.11 -0.55 8.42 8.09 2bafA15 LYS 74 HA 0.01 -0.02 0.33 -0.75 4.32 3.88 2bafA15 LYS 74 HB2 0.01 -0.15 0.08 -0.04 1.87 1.76 2bafA15 LYS 74 HB3 0.00 0.03 0.10 -0.04 1.79 1.89 2bafA15 LYS 74 HG2 0.00 -0.01 0.09 -0.04 1.46 1.50 2bafA15 LYS 74 HG3 0.00 0.12 -0.29 -0.04 1.46 1.26 2bafA15 LYS 74 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 2bafA15 LYS 74 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.65 2bafA15 LYS 74 HE2 0.00 -0.12 -0.12 -0.04 2.99 2.71 2bafA15 LYS 74 HE3 -0.00 0.04 -0.06 -0.04 2.99 2.92 2bafA15 SER 75 H 0.01 0.02 0.12 -0.55 8.46 8.06 2bafA15 SER 75 HA 0.01 0.19 0.45 -0.75 4.49 4.38 2bafA15 SER 75 HB2 0.01 -0.06 0.22 -0.04 3.95 4.08 2bafA15 SER 75 HB3 0.01 0.04 0.18 -0.04 3.93 4.12 2bafA15 GLU 76 H 0.01 -0.22 0.11 -0.55 8.60 7.96 2bafA15 GLU 76 HA 0.01 0.19 0.46 -0.75 4.29 4.18 2bafA15 GLU 76 HB2 0.01 0.20 -0.30 -0.04 2.09 1.95 2bafA15 GLU 76 HB3 0.01 -0.15 0.03 -0.04 1.99 1.84 2bafA15 GLU 76 HG2 0.00 0.07 0.10 -0.04 2.34 2.47 2bafA15 GLU 76 HG3 0.01 0.01 -0.01 -0.04 2.34 2.30 2bafA15 ASP 77 H 0.01 -0.07 0.21 -0.55 8.40 8.01 2bafA15 ASP 77 HA 0.02 0.30 0.85 -0.75 4.63 5.04 2bafA15 ASP 77 HB2 0.02 -0.08 -0.00 -0.04 2.71 2.60 2bafA15 ASP 77 HB3 0.02 0.10 0.05 -0.04 2.70 2.84 2bafA15 GLY 78 H 0.02 -0.27 0.19 -0.55 8.43 7.83 2bafA15 GLY 78 HA2 0.03 -0.37 0.42 -0.51 4.01 3.58 2bafA15 GLY 78 HA3 0.04 0.58 0.52 -0.51 4.01 4.65 2bafA15 SER 79 H 0.02 -0.05 0.06 -0.55 8.46 7.95 2bafA15 SER 79 HA 0.02 0.22 0.34 -0.75 4.49 4.32 2bafA15 SER 79 HB2 0.01 0.10 0.05 -0.04 3.95 4.07 2bafA15 SER 79 HB3 0.01 -0.00 0.05 -0.04 3.93 3.95 2bafA15 ASP 80 H 0.02 -0.24 -0.33 -0.55 8.40 7.30 2bafA15 ASP 80 HA 0.02 0.19 0.39 -0.75 4.63 4.48 2bafA15 ASP 80 HB2 0.01 0.17 -0.22 -0.04 2.71 2.63 2bafA15 ASP 80 HB3 0.01 -0.05 -0.07 -0.04 2.70 2.56 2bafA15 CYS 81 H 0.03 -0.05 -0.12 -0.55 8.50 7.81 2bafA15 CYS 81 HA 0.02 0.28 0.77 -0.75 4.58 4.89 2bafA15 CYS 81 HB2 0.02 -0.27 0.19 -0.04 2.97 2.88 2bafA15 CYS 81 HB3 0.02 0.08 0.08 -0.04 2.97 3.10 2bafA15 GLY 82 H 0.03 -0.03 0.19 -0.55 8.43 8.07 2bafA15 GLY 82 HA2 0.05 0.12 0.43 -0.51 4.01 4.10 2bafA15 GLY 82 HA3 0.05 0.01 0.38 -0.51 4.01 3.93 2bafA15 ASP 83 H 0.04 -0.29 -1.13 -0.55 8.40 6.48 2bafA15 ASP 83 HA 0.04 0.06 0.20 -0.75 4.63 4.19 2bafA15 ASP 83 HB2 0.09 0.15 -0.10 -0.04 2.71 2.81 2bafA15 ASP 83 HB3 0.03 -0.16 0.17 -0.04 2.70 2.70 2bafA15 ALA 84 H 0.05 0.02 0.15 -0.55 8.40 8.07 2bafA15 ALA 84 HA 0.22 0.07 0.43 -0.75 4.34 4.31 2bafA15 ALA 84 HB3 0.08 0.08 0.00 -0.04 1.41 1.53 2bafA15 ASP 85 H -0.03 0.07 0.17 -0.55 8.40 8.06 2bafA15 ASP 85 HA -0.01 0.13 0.45 -0.75 4.63 4.44 2bafA15 ASP 85 HB2 -0.14 -0.04 0.14 -0.04 2.71 2.64 2bafA15 ASP 85 HB3 -0.46 -0.02 0.06 -0.04 2.70 2.24 2bafA15 PHE 86 H 0.07 -0.09 -0.49 -0.55 8.34 7.29 2bafA15 PHE 86 HA 0.09 0.02 0.39 -0.75 4.62 4.37 2bafA15 PHE 86 HB2 0.05 0.08 -0.05 -0.04 3.15 3.19 2bafA15 PHE 86 HB3 0.06 -0.10 0.13 -0.04 3.06 3.11 2bafA15 PHE 86 HD2 0.04 0.01 -0.01 -0.04 7.28 7.27 2bafA15 PHE 86 HE2 0.02 0.04 -0.01 -0.04 7.38 7.38 2bafA15 PHE 86 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 2bafA15 ASP 87 H 0.29 0.04 0.11 -0.55 8.40 8.29 2bafA15 ASP 87 HA 0.15 -0.04 0.29 -0.75 4.63 4.27 2bafA15 ASP 87 HB2 0.12 -0.12 -0.10 -0.04 2.71 2.57 2bafA15 ASP 87 HB3 0.12 0.26 -0.02 -0.04 2.70 3.02 2bafA15 TRP 88 H 0.34 -0.12 -0.22 -0.55 7.97 7.42 2bafA15 TRP 88 HA 0.05 0.15 0.41 -0.75 4.62 4.48 2bafA15 TRP 88 HB2 0.02 0.11 0.11 -0.04 3.23 3.43 2bafA15 TRP 88 HB3 0.06 -0.25 0.19 -0.04 3.23 3.19 2bafA15 TRP 88 HD1 0.02 0.08 0.03 -0.04 7.22 7.31 2bafA15 TRP 88 HE1 0.02 -0.02 -0.01 -0.04 10.20 10.15 2bafA15 TRP 88 HE3 0.04 -0.09 0.03 -0.04 7.59 7.52 2bafA15 TRP 88 HZ2 0.00 -0.00 -0.02 -0.04 7.44 7.38 2bafA15 TRP 88 HZ3 -0.11 -0.01 0.00 -0.04 7.13 6.97 2bafA15 TRP 88 HH2 -0.05 -0.00 -0.01 -0.04 7.19 7.08 2bafA15 HIS 89 H 0.46 -0.05 0.01 -0.55 8.41 8.29 2bafA15 HIS 89 HA -0.52 0.13 0.39 -0.75 4.63 3.88 2bafA15 HIS 89 HB2 0.05 0.00 0.09 -0.04 3.26 3.36 2bafA15 HIS 89 HB3 0.00 -0.03 -0.04 -0.04 3.20 3.09 2bafA15 HIS 89 HD2 -0.13 0.23 -0.06 -0.04 6.97 6.96 2bafA15 HIS 89 HE1 -0.41 0.04 -0.02 -0.04 7.75 7.31 2bafA15 HIS 90 H -2.07 0.12 -0.02 -0.55 8.41 5.90 2bafA15 HIS 90 HA -0.27 0.08 0.47 -0.75 4.63 4.15 2bafA15 HIS 90 HB2 -0.26 -0.04 0.16 -0.04 3.26 3.09 2bafA15 HIS 90 HB3 -0.24 0.22 -0.15 -0.04 3.20 2.98 2bafA15 HIS 90 HD2 -0.34 0.07 -0.11 -0.04 6.97 6.54 2bafA15 HIS 90 HE1 -0.16 -0.01 0.00 -0.04 7.75 7.53 2bafA15 THR 91 H -0.47 0.15 -0.14 -0.55 8.28 7.27 2bafA15 THR 91 HA -0.95 0.08 0.50 -0.75 4.39 3.26 2bafA15 THR 91 HB -0.23 -0.01 0.11 -0.04 4.32 4.15 2bafA15 THR 91 HG23 -0.29 -0.00 0.06 -0.04 1.22 0.95 2bafA15 PHE 92 H -0.46 0.06 -0.01 -0.55 8.34 7.38 2bafA15 PHE 92 HA 0.02 -0.00 0.37 -0.75 4.62 4.26 2bafA15 PHE 92 HB2 0.03 0.21 0.11 -0.04 3.15 3.45 2bafA15 PHE 92 HB3 0.02 -0.02 0.08 -0.04 3.06 3.11 2bafA15 PHE 92 HD2 0.01 0.05 -0.06 -0.04 7.28 7.23 2bafA15 PHE 92 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 2bafA15 PHE 92 HZ -0.01 0.01 -0.03 -0.04 7.32 7.26 2bafA15 PRO 93 HA 0.14 -0.02 0.33 -0.51 4.44 4.38 2bafA15 PRO 93 HB2 0.09 0.11 -0.11 -0.04 2.28 2.34 2bafA15 PRO 93 HB3 0.10 -0.00 0.08 -0.04 2.02 2.16 2bafA15 PRO 93 HG2 0.09 0.05 0.03 -0.04 2.03 2.15 2bafA15 PRO 93 HG3 0.09 0.03 0.06 -0.04 2.03 2.17 2bafA15 PRO 93 HD2 0.20 0.11 0.19 -0.04 3.68 4.14 2bafA15 PRO 93 HD3 0.16 0.08 0.15 -0.04 3.65 4.00 2bafA15 SER 94 H 0.12 0.03 0.15 -0.55 8.46 8.21 2bafA15 SER 94 HA 0.09 0.07 0.54 -0.75 4.49 4.44 2bafA15 SER 94 HB2 0.07 -0.04 0.13 -0.04 3.95 4.07 2bafA15 SER 94 HB3 0.07 -0.04 0.20 -0.04 3.93 4.11 2bafA15 ARG 95 H 0.07 0.09 0.14 -0.55 8.46 8.21 2bafA15 ARG 95 HA 0.05 0.07 0.31 -0.75 4.34 4.01 2bafA15 ARG 95 HB2 0.04 0.01 0.04 -0.04 1.90 1.95 2bafA15 ARG 95 HB3 0.04 -0.16 0.06 -0.04 1.80 1.69 2bafA15 ARG 95 HG2 0.04 0.01 0.01 -0.04 1.67 1.68 2bafA15 ARG 95 HG3 0.04 -0.01 0.02 -0.04 1.67 1.67 2bafA15 ARG 95 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.23 2bafA15 ARG 95 HD3 0.07 0.07 -0.15 -0.04 3.22 3.17 2bafA15 GLY 96 H 0.03 0.07 0.01 -0.55 8.43 8.00 2bafA15 GLY 96 HA2 0.02 0.14 0.57 -0.51 4.01 4.22 2bafA15 GLY 96 HA3 0.01 0.05 0.27 -0.51 4.01 3.83 2bafA15 ASN 97 H 0.01 0.10 0.11 -0.55 8.53 8.21 2bafA15 ASN 97 HA -0.00 0.05 0.47 -0.75 4.76 4.52 2bafA15 ASN 97 HB2 0.02 -0.05 0.21 -0.04 2.88 3.02 2bafA15 ASN 97 HB3 -0.02 0.14 0.01 -0.04 2.79 2.88 2bafA15 ASN 97 HD21 -0.03 0.00 0.05 -0.04 7.03 7.01 2bafA15 ASN 97 HD22 -0.04 0.01 0.02 -0.04 7.74 7.68 2bafA15 LEU 98 H 0.02 0.26 0.27 -0.55 8.37 8.38 2bafA15 LEU 98 HA 0.04 0.11 0.32 -0.75 4.35 4.07 2bafA15 LEU 98 HB2 0.03 -0.07 0.17 -0.04 1.64 1.74 2bafA15 LEU 98 HB3 0.03 -0.02 0.19 -0.04 1.64 1.81 2bafA15 LEU 98 HG 0.02 0.17 0.19 -0.04 1.64 1.99 2bafA15 LEU 98 HD13 0.02 -0.00 0.04 -0.04 0.93 0.95 2bafA15 LEU 98 HD23 0.03 -0.02 -0.17 -0.04 0.89 0.68 2bafA15 ASP 99 H 0.05 0.16 0.13 -0.55 8.40 8.19 2bafA15 ASP 99 HA 0.10 0.11 0.37 -0.75 4.63 4.45 2bafA15 ASP 99 HB2 0.07 0.01 0.06 -0.04 2.71 2.80 2bafA15 ASP 99 HB3 0.10 0.02 0.15 -0.04 2.70 2.92 2bafA15 ASP 100 H 0.06 -0.09 -1.12 -0.55 8.40 6.70 2bafA15 ASP 100 HA 0.10 0.05 0.35 -0.75 4.63 4.38 2bafA15 ASP 100 HB2 0.03 -0.06 0.04 -0.04 2.71 2.68 2bafA15 ASP 100 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 2bafA15 PHE 101 H 0.24 0.85 -0.48 -0.55 8.34 8.40 2bafA15 PHE 101 HA -0.13 0.08 0.43 -0.75 4.62 4.25 2bafA15 PHE 101 HB2 -0.08 0.05 0.02 -0.04 3.15 3.10 2bafA15 PHE 101 HB3 -0.21 -0.02 0.05 -0.04 3.06 2.83 2bafA15 PHE 101 HD2 -0.45 0.01 -0.13 -0.04 7.28 6.66 2bafA15 PHE 101 HE2 -0.16 -0.02 0.00 -0.04 7.38 7.16 2bafA15 PHE 101 HZ -0.09 -0.01 0.01 -0.04 7.32 7.19 2bafA15 PHE 102 H 0.34 0.10 -0.10 -0.55 8.34 8.12 2bafA15 PHE 102 HA 0.12 0.11 0.65 -0.75 4.62 4.74 2bafA15 PHE 102 HB2 0.07 0.02 0.08 -0.04 3.15 3.28 2bafA15 PHE 102 HB3 0.09 -0.11 0.04 -0.04 3.06 3.05 2bafA15 PHE 102 HD2 0.12 0.01 0.07 -0.04 7.28 7.44 2bafA15 PHE 102 HE2 0.07 0.01 0.01 -0.04 7.38 7.43 2bafA15 PHE 102 HZ 0.03 0.01 -0.00 -0.04 7.32 7.32 2bafA15 HIS 103 H 0.45 0.14 0.14 -0.55 8.41 8.60 2bafA15 HIS 103 HA -0.00 0.15 0.40 -0.75 4.63 4.42 2bafA15 HIS 103 HB2 0.03 0.00 -0.01 -0.04 3.26 3.25 2bafA15 HIS 103 HB3 -0.00 -0.01 -0.01 -0.04 3.20 3.14 2bafA15 HIS 103 HD2 -0.06 -0.02 -0.01 -0.04 6.97 6.84 2bafA15 HIS 103 HE1 -0.22 0.02 0.04 -0.04 7.75 7.55 2bafA15 ARG 104 H 0.24 -0.03 -0.26 -0.55 8.46 7.86 2bafA15 ARG 104 HA 0.10 -0.02 0.32 -0.75 4.34 3.99 2bafA15 ARG 104 HB2 0.07 0.17 -0.20 -0.04 1.90 1.90 2bafA15 ARG 104 HB3 0.05 0.00 0.13 -0.04 1.80 1.95 2bafA15 ARG 104 HG2 0.05 -0.02 -0.01 -0.04 1.67 1.65 2bafA15 ARG 104 HG3 0.14 0.02 -0.26 -0.04 1.67 1.53 2bafA15 ARG 104 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 2bafA15 ARG 104 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.16 2bafA15 ASP 105 H 0.06 0.10 0.30 -0.55 8.40 8.32 2bafA15 ASP 105 HA 0.05 0.01 0.38 -0.75 4.63 4.30 2bafA15 ASP 105 HB2 0.07 0.12 -0.13 -0.04 2.71 2.73 2bafA15 ASP 105 HB3 0.07 0.14 -0.23 -0.04 2.70 2.63 2bafA15 LYS 106 H 0.04 0.15 0.10 -0.55 8.42 8.16 2bafA15 LYS 106 HA 0.07 0.05 0.46 -0.75 4.32 4.14 2bafA15 LYS 106 HB2 0.05 0.03 0.16 -0.04 1.87 2.07 2bafA15 LYS 106 HB3 0.06 0.04 0.23 -0.04 1.79 2.08 2bafA15 LYS 106 HG2 0.10 0.05 0.05 -0.04 1.46 1.62 2bafA15 LYS 106 HG3 0.12 -0.14 -0.01 -0.04 1.46 1.38 2bafA15 LYS 106 HD2 0.07 -0.01 0.02 -0.04 1.69 1.73 2bafA15 LYS 106 HD3 0.06 0.03 0.03 -0.04 1.68 1.75 2bafA15 LYS 106 HE2 0.09 0.03 -0.01 -0.04 2.99 3.06 2bafA15 LYS 106 HE3 0.10 -0.03 -0.03 -0.04 2.99 2.99 2bafA15 ASP 107 H 0.07 0.83 0.21 -0.55 8.40 8.97 2bafA15 ASP 107 HA 0.13 0.09 0.46 -0.75 4.63 4.56 2bafA15 ASP 107 HB2 0.08 -0.06 0.13 -0.04 2.71 2.82 2bafA15 ASP 107 HB3 0.08 0.22 0.11 -0.04 2.70 3.07 2bafA15 ASP 108 H 0.10 0.09 -0.45 -0.55 8.40 7.59 2bafA15 ASP 108 HA 0.09 0.08 0.36 -0.75 4.63 4.41 2bafA15 ASP 108 HB2 0.11 0.03 -0.02 -0.04 2.71 2.79 2bafA15 ASP 108 HB3 0.06 0.02 0.12 -0.04 2.70 2.87 2bafA15 PHE 109 H 0.26 0.17 -1.12 -0.55 8.34 7.10 2bafA15 PHE 109 HA 0.06 0.03 0.38 -0.75 4.62 4.33 2bafA15 PHE 109 HB2 0.05 0.04 0.08 -0.04 3.15 3.28 2bafA15 PHE 109 HB3 0.07 0.04 -0.01 -0.04 3.06 3.12 2bafA15 PHE 109 HD2 0.04 0.00 -0.08 -0.04 7.28 7.20 2bafA15 PHE 109 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.33 2bafA15 PHE 109 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27 2bafA15 PHE 110 H 0.26 0.36 -0.43 -0.55 8.34 7.98 2bafA15 PHE 110 HA -0.01 0.07 0.38 -0.75 4.62 4.31 2bafA15 PHE 110 HB2 0.06 -0.00 0.09 -0.04 3.15 3.25 2bafA15 PHE 110 HB3 0.01 -0.02 0.00 -0.04 3.06 3.01 2bafA15 PHE 110 HD2 0.01 -0.02 -0.13 -0.04 7.28 7.11 2bafA15 PHE 110 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.32 2bafA15 PHE 110 HZ 0.00 -0.02 0.01 -0.04 7.32 7.27 2bafA15 THR 111 H 0.04 0.28 -0.44 -0.55 8.28 7.62 2bafA15 THR 111 HA -0.02 0.03 0.33 -0.75 4.39 3.98 2bafA15 THR 111 HB -0.03 -0.06 -0.06 -0.04 4.32 4.13 2bafA15 THR 111 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 2bafA15 ARG 112 H -0.15 0.09 -0.05 -0.55 8.46 7.80 2bafA15 ARG 112 HA -0.18 -0.05 0.33 -0.75 4.34 3.68 2bafA15 ARG 112 HB2 -0.55 0.09 -0.14 -0.04 1.90 1.27 2bafA15 ARG 112 HB3 -0.30 0.23 0.02 -0.04 1.80 1.71 2bafA15 ARG 112 HG2 -0.15 -0.03 -0.02 -0.04 1.67 1.43 2bafA15 ARG 112 HG3 -0.21 -0.06 0.02 -0.04 1.67 1.37 2bafA15 ARG 112 HD2 -0.28 0.06 -0.01 -0.04 3.22 2.96 2bafA15 ARG 112 HD3 -0.14 -0.03 0.02 -0.04 3.22 3.03 2bafA15 SER 113 H -0.02 0.10 -0.06 -0.55 8.46 7.93 2bafA15 SER 113 HA -0.04 0.12 0.38 -0.75 4.49 4.20 2bafA15 SER 113 HB2 -0.06 0.37 -0.16 -0.04 3.95 4.07 2bafA15 SER 113 HB3 -0.01 -0.03 -0.23 -0.04 3.93 3.61 2bafA15 SER 114 H 0.01 0.21 0.04 -0.55 8.46 8.18 2bafA15 SER 114 HA 0.04 0.04 0.42 -0.75 4.49 4.23 2bafA15 SER 114 HB2 0.02 0.02 0.14 -0.04 3.95 4.09 2bafA15 SER 114 HB3 0.03 0.03 0.20 -0.04 3.93 4.15 2bafA15 HIS 115 H 0.07 0.83 0.19 -0.55 8.41 8.95 2bafA15 HIS 115 HA 0.02 0.08 0.46 -0.75 4.63 4.44 2bafA15 HIS 115 HB2 0.00 0.14 -0.27 -0.04 3.26 3.10 2bafA15 HIS 115 HB3 -0.01 -0.08 -0.05 -0.04 3.20 3.02 2bafA15 HIS 115 HD2 0.01 0.04 0.05 -0.04 6.97 7.03 2bafA15 HIS 115 HE1 0.02 -0.01 0.00 -0.04 7.75 7.71 2bafA15 GLU 116 H -0.01 0.01 0.11 -0.55 8.60 8.16 2bafA15 GLU 116 HA -0.11 0.20 0.72 -0.75 4.29 4.34 2bafA15 GLU 116 HB2 0.04 -0.08 0.11 -0.04 2.09 2.11 2bafA15 GLU 116 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 2bafA15 GLU 116 HG2 0.01 0.17 0.09 -0.04 2.34 2.57 2bafA15 GLU 116 HG3 0.02 -0.10 -0.45 -0.04 2.34 1.77 2bafA15 PHE 117 H 0.14 0.10 0.15 -0.55 8.34 8.18 2bafA15 PHE 117 HA -0.03 0.13 0.39 -0.75 4.62 4.35 2bafA15 PHE 117 HB2 -0.02 0.00 0.08 -0.04 3.15 3.17 2bafA15 PHE 117 HB3 -0.02 0.00 -0.04 -0.04 3.06 2.95 2bafA15 PHE 117 HD2 -0.01 0.03 -0.26 -0.04 7.28 6.99 2bafA15 PHE 117 HE2 -0.01 -0.06 -0.18 -0.04 7.38 7.09 2bafA15 PHE 117 HZ -0.01 -0.06 -0.08 -0.04 7.32 7.13 2bafA15 ASP 118 H -0.02 -0.21 -0.68 -0.55 8.40 6.95 2bafA15 ASP 118 HA -0.05 -0.03 0.25 -0.75 4.63 4.04 2bafA15 ASP 118 HB2 -0.15 0.02 -0.12 -0.04 2.71 2.42 2bafA15 ASP 118 HB3 -0.22 0.15 -0.06 -0.04 2.70 2.53 2bafA15 GLY 119 H -0.24 0.34 0.42 -0.55 8.43 8.40 2bafA15 GLY 119 HA2 0.23 0.03 0.46 -0.51 4.01 4.22 2bafA15 GLY 119 HA3 0.03 -0.02 0.31 -0.51 4.01 3.82 2bafA15 ARG 120 H 0.13 0.07 0.11 -0.55 8.46 8.23 2bafA15 ARG 120 HA 0.12 0.08 0.40 -0.75 4.34 4.18 2bafA15 ARG 120 HB2 0.06 0.06 0.01 -0.04 1.90 1.98 2bafA15 ARG 120 HB3 0.07 0.00 0.11 -0.04 1.80 1.95 2bafA15 ARG 120 HG2 0.18 0.02 0.06 -0.04 1.67 1.90 2bafA15 ARG 120 HG3 0.16 -0.04 0.12 -0.04 1.67 1.87 2bafA15 ARG 120 HD2 0.07 0.00 0.04 -0.04 3.22 3.29 2bafA15 ARG 120 HD3 0.06 0.01 0.07 -0.04 3.22 3.32 2bafA15 THR 121 H 0.00 0.13 0.15 -0.55 8.28 8.01 2bafA15 THR 121 HA -0.07 0.14 0.44 -0.75 4.39 4.15 2bafA15 THR 121 HB -0.03 0.01 0.20 -0.04 4.32 4.46 2bafA15 THR 121 HG23 -0.06 0.00 0.08 -0.04 1.22 1.21 2bafA15 GLY 122 H 0.00 -0.02 -1.30 -0.55 8.43 6.56 2bafA15 GLY 122 HA2 -0.00 0.07 0.46 -0.51 4.01 4.03 2bafA15 GLY 122 HA3 0.01 0.01 0.21 -0.51 4.01 3.73 2bafA15 LEU 123 H 0.00 0.13 0.02 -0.55 8.37 7.99 2bafA15 LEU 123 HA 0.03 -0.03 0.48 -0.75 4.35 4.07 2bafA15 LEU 123 HB2 0.01 -0.00 0.07 -0.04 1.64 1.68 2bafA15 LEU 123 HB3 0.02 0.06 0.06 -0.04 1.64 1.73 2bafA15 LEU 123 HG 0.00 -0.03 0.06 -0.04 1.64 1.63 2bafA15 LEU 123 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2bafA15 LEU 123 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 2bafA15 ALA 124 H 0.04 0.02 0.23 -0.55 8.40 8.14 2bafA15 ALA 124 HA 0.03 0.07 0.47 -0.75 4.34 4.16 2bafA15 ALA 124 HB3 0.05 -0.01 0.12 -0.04 1.41 1.53 2bafA15 PRO 125 HA 0.04 0.11 0.34 -0.51 4.44 4.41 2bafA15 PRO 125 HB2 0.09 -0.04 0.04 -0.04 2.28 2.32 2bafA15 PRO 125 HB3 0.04 0.06 0.14 -0.04 2.02 2.21 2bafA15 PRO 125 HG2 0.03 0.02 0.07 -0.04 2.03 2.10 2bafA15 PRO 125 HG3 0.01 0.07 0.09 -0.04 2.03 2.15 2bafA15 PRO 125 HD2 0.04 0.08 0.21 -0.04 3.68 3.98 2bafA15 PRO 125 HD3 0.02 0.18 0.20 -0.04 3.65 4.02 2bafA15 GLU 126 H 0.06 0.11 0.11 -0.55 8.60 8.33 2bafA15 GLU 126 HA 0.04 0.18 0.51 -0.75 4.29 4.26 2bafA15 GLU 126 HB2 0.02 0.01 0.20 -0.04 2.09 2.28 2bafA15 GLU 126 HB3 0.03 -0.00 0.12 -0.04 1.99 2.10 2bafA15 GLU 126 HG2 0.06 -0.07 0.06 -0.04 2.34 2.35 2bafA15 GLU 126 HG3 0.06 0.01 -0.11 -0.04 2.34 2.26 2bafA15 PHE 127 H 0.19 0.11 -1.16 -0.55 8.34 6.92 2bafA15 PHE 127 HA 0.00 0.06 0.41 -0.75 4.62 4.34 2bafA15 PHE 127 HB2 0.00 -0.06 0.00 -0.04 3.15 3.06 2bafA15 PHE 127 HB3 0.00 0.05 -0.05 -0.04 3.06 3.02 2bafA15 PHE 127 HD2 0.00 -0.01 -0.01 -0.04 7.28 7.22 2bafA15 PHE 127 HE2 0.00 -0.01 0.04 -0.04 7.38 7.38 2bafA15 PHE 127 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27 2bafA15 ALA 128 H -2.28 0.14 0.04 -0.55 8.40 5.76 2bafA15 ALA 128 HA -0.19 0.13 0.46 -0.75 4.34 3.98 2bafA15 ALA 128 HB3 -0.23 0.03 -0.06 -0.04 1.41 1.11 2bafA15 ALA 129 H -0.23 0.05 -0.05 -0.55 8.40 7.62 2bafA15 ALA 129 HA -0.17 0.12 0.48 -0.75 4.34 4.01 2bafA15 ALA 129 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.35 2bafA15 LEU 130 H -0.07 0.06 0.10 -0.55 8.37 7.91 2bafA15 LEU 130 HA -0.04 0.13 0.44 -0.75 4.35 4.13 2bafA15 LEU 130 HB2 -0.03 -0.02 0.15 -0.04 1.64 1.69 2bafA15 LEU 130 HB3 -0.04 -0.19 0.15 -0.04 1.64 1.52 2bafA15 LEU 130 HG -0.02 0.01 0.02 -0.04 1.64 1.61 2bafA15 LEU 130 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 2bafA15 LEU 130 HD23 -0.02 -0.00 -0.27 -0.04 0.89 0.55 2bafA15 GLY 131 H -0.06 -0.04 -0.01 -0.55 8.43 7.78 2bafA15 GLY 131 HA2 -0.05 -0.05 0.34 -0.51 4.01 3.74 2bafA15 GLY 131 HA3 -0.07 0.14 0.26 -0.51 4.01 3.83 2bafA15 GLU 132 H -0.03 0.11 0.10 -0.55 8.60 8.23 2bafA15 GLU 132 HA -0.02 0.05 0.31 -0.75 4.29 3.88 2bafA15 GLU 132 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 2bafA15 GLU 132 HB3 -0.02 -0.01 0.11 -0.04 1.99 2.04 2bafA15 GLU 132 HG2 -0.02 0.02 -0.04 -0.04 2.34 2.26 2bafA15 GLU 132 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 2bafA15 SER 133 H -0.03 -0.05 -0.52 -0.55 8.46 7.32 2bafA15 SER 133 HA -0.02 0.02 0.59 -0.75 4.49 4.33 2bafA15 SER 133 HB2 -0.03 -0.00 0.14 -0.04 3.95 4.02 2bafA15 SER 133 HB3 -0.02 0.18 0.06 -0.04 3.93 4.11 2bafA15 GLY 134 H -0.02 0.21 0.18 -0.55 8.43 8.26 2bafA15 GLY 134 HA2 -0.02 0.20 0.44 -0.51 4.01 4.12 2bafA15 GLY 134 HA3 -0.01 -0.07 0.33 -0.51 4.01 3.75 2bafA15 SER 135 H -0.02 0.01 -0.54 -0.55 8.46 7.36 2bafA15 SER 135 HA -0.01 0.12 0.37 -0.75 4.49 4.22 2bafA15 SER 135 HB2 -0.02 0.25 -0.01 -0.04 3.95 4.13 2bafA15 SER 135 HB3 -0.03 -0.02 -0.06 -0.04 3.93 3.78 2bafA15 SER 136 H -0.03 0.15 0.10 -0.55 8.46 8.14 2bafA15 SER 136 HA -0.04 0.06 0.36 -0.75 4.49 4.12 2bafA15 SER 136 HB2 -0.02 0.01 0.17 -0.04 3.95 4.07 2bafA15 SER 136 HB3 -0.03 -0.12 -0.15 -0.04 3.93 3.59 2bafA15 SER 137 H -0.01 -0.18 -0.91 -0.55 8.46 6.81 2bafA15 SER 137 HA 0.00 0.07 0.45 -0.75 4.49 4.25 2bafA15 SER 137 HB2 0.00 0.09 -0.01 -0.04 3.95 3.99 2bafA15 SER 137 HB3 0.01 -0.07 -0.04 -0.04 3.93 3.78 2bafA15 SER 138 H 0.01 0.05 0.14 -0.55 8.46 8.12 2bafA15 SER 138 HA 0.01 -0.03 0.36 -0.75 4.49 4.07 2bafA15 SER 138 HB2 0.00 0.14 0.06 -0.04 3.95 4.11 2bafA15 SER 138 HB3 0.01 -0.04 0.15 -0.04 3.93 4.00 2bafA15 LYS 139 H 0.00 -0.01 0.16 -0.55 8.42 8.02 2bafA15 LYS 139 HA 0.00 0.04 0.35 -0.75 4.32 3.96 2bafA15 LYS 139 HB2 -0.00 0.07 0.09 -0.04 1.87 1.99 2bafA15 LYS 139 HB3 0.00 -0.21 0.23 -0.04 1.79 1.77 2bafA15 LYS 139 HG2 0.00 0.03 0.06 -0.04 1.46 1.51 2bafA15 LYS 139 HG3 0.00 -0.01 0.12 -0.04 1.46 1.53 2bafA15 LYS 139 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 2bafA15 LYS 139 HD3 0.00 -0.03 0.06 -0.04 1.68 1.67 2bafA15 LYS 139 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2bafA15 LYS 139 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2bafA15 THR 140 H -0.00 -0.23 0.20 -0.55 8.28 7.69 2bafA15 THR 140 HA -0.04 0.08 0.47 -0.75 4.39 4.15 2bafA15 THR 140 HB -0.01 0.25 -0.05 -0.04 4.32 4.47 2bafA15 THR 140 HG23 0.01 -0.04 -0.15 -0.04 1.22 1.00 2bafA15 SER 141 H -0.00 -0.20 0.18 -0.55 8.46 7.90 2bafA15 SER 141 HA 0.01 -0.01 0.43 -0.75 4.49 4.16 2bafA15 SER 141 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 2bafA15 SER 141 HB3 -0.01 -0.06 -0.25 -0.04 3.93 3.56 2bafA15 THR 142 H 0.04 0.12 0.10 -0.55 8.28 7.99 2bafA15 THR 142 HA 0.19 0.10 0.49 -0.75 4.39 4.41 2bafA15 THR 142 HB 0.06 0.00 0.16 -0.04 4.32 4.51 2bafA15 THR 142 HG23 0.04 -0.01 0.04 -0.04 1.22 1.24 2bafA15 HIS 143 H 0.02 0.65 -0.45 -0.55 8.41 8.09 2bafA15 HIS 143 HA 0.01 0.06 0.28 -0.75 4.63 4.22 2bafA15 HIS 143 HB2 0.01 0.16 -0.09 -0.04 3.26 3.30 2bafA15 HIS 143 HB3 0.01 -0.18 0.18 -0.04 3.20 3.17 2bafA15 HIS 143 HD2 0.01 -0.03 0.02 -0.04 6.97 6.92 2bafA15 HIS 143 HE1 0.00 0.01 -0.00 -0.04 7.75 7.72 2bafA15 SER 144 H 0.15 0.07 0.09 -0.55 8.46 8.22 2bafA15 SER 144 HA 0.06 0.16 0.42 -0.75 4.49 4.38 2bafA15 SER 144 HB2 0.04 -0.04 -0.03 -0.04 3.95 3.88 2bafA15 SER 144 HB3 0.03 -0.02 0.19 -0.04 3.93 4.08 2bafA15 LYS 145 H 0.08 0.19 0.07 -0.55 8.42 8.21 2bafA15 LYS 145 HA 0.08 0.10 0.44 -0.75 4.32 4.18 2bafA15 LYS 145 HB2 0.04 0.03 0.22 -0.04 1.87 2.12 2bafA15 LYS 145 HB3 0.07 0.02 0.18 -0.04 1.79 2.01 2bafA15 LYS 145 HG2 0.07 0.04 0.04 -0.04 1.46 1.57 2bafA15 LYS 145 HG3 0.07 -0.11 0.11 -0.04 1.46 1.49 2bafA15 LYS 145 HD2 -0.02 0.02 0.05 -0.04 1.69 1.70 2bafA15 LYS 145 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 2bafA15 LYS 145 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 2bafA15 LYS 145 HE3 -0.04 0.02 0.02 -0.04 2.99 2.94 2bafA15 GLN 146 H 0.05 0.79 0.14 -0.55 8.47 8.91 2bafA15 GLN 146 HA 0.06 0.05 0.44 -0.75 4.36 4.15 2bafA15 GLN 146 HB2 0.03 -0.01 0.08 -0.04 2.15 2.20 2bafA15 GLN 146 HB3 0.02 -0.01 0.22 -0.04 2.02 2.20 2bafA15 GLN 146 HG2 0.00 0.03 -0.07 -0.04 2.40 2.32 2bafA15 GLN 146 HG3 0.02 -0.00 0.00 -0.04 2.39 2.37 2bafA15 GLN 146 HE21 -0.00 0.01 0.05 -0.04 6.97 7.00 2bafA15 GLN 146 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.64 2bafA15 PHE 147 H 0.19 0.46 0.24 -0.55 8.34 8.67 2bafA15 PHE 147 HA 0.01 0.05 0.44 -0.75 4.62 4.36 2bafA15 PHE 147 HB2 0.00 0.01 0.09 -0.04 3.15 3.22 2bafA15 PHE 147 HB3 0.00 -0.02 0.07 -0.04 3.06 3.07 2bafA15 PHE 147 HD2 0.00 -0.01 -0.11 -0.04 7.28 7.12 2bafA15 PHE 147 HE2 0.00 -0.04 -0.04 -0.04 7.38 7.26 2bafA15 PHE 147 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26 2bafA15 VAL 148 H -1.32 0.24 0.23 -0.55 8.24 6.84 2bafA15 VAL 148 HA -0.06 0.03 0.44 -0.75 4.13 3.78 2bafA15 VAL 148 HB -0.08 0.21 -0.19 -0.04 2.12 2.02 2bafA15 VAL 148 HG13 -0.18 -0.00 -0.13 -0.04 0.97 0.61 2bafA15 VAL 148 HG23 -0.06 -0.01 -0.03 -0.04 0.95 0.82 2bafA15 SER 149 H -0.07 0.13 -0.02 -0.55 8.46 7.95 2bafA15 SER 149 HA -0.13 0.18 0.62 -0.75 4.49 4.40 2bafA15 SER 149 HB2 0.05 -0.18 0.13 -0.04 3.95 3.91 2bafA15 SER 149 HB3 0.01 0.04 0.12 -0.04 3.93 4.06 2bafA15 SER 150 H 0.02 -0.17 0.21 -0.55 8.46 7.96 2bafA15 SER 150 HA -0.00 0.09 0.34 -0.75 4.49 4.17 2bafA15 SER 150 HB2 -0.01 0.22 0.01 -0.04 3.95 4.12 2bafA15 SER 150 HB3 0.00 -0.04 -0.17 -0.04 3.93 3.68 2bafA15 SER 151 H 0.03 -0.27 0.16 -0.55 8.46 7.84 2bafA15 SER 151 HA 0.02 0.03 0.45 -0.75 4.49 4.24 2bafA15 SER 151 HB2 0.04 -0.01 0.14 -0.04 3.95 4.08 2bafA15 SER 151 HB3 0.05 0.00 0.19 -0.04 3.93 4.13 2bafA15 THR 152 H 0.02 0.12 0.23 -0.55 8.28 8.10 2bafA15 THR 152 HA 0.01 -0.01 0.38 -0.75 4.39 4.02 2bafA15 THR 152 HB 0.02 0.15 0.08 -0.04 4.32 4.53 2bafA15 THR 152 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.10 2bafA15 THR 153 H 0.01 0.11 0.01 -0.55 8.28 7.86 2bafA15 THR 153 HA 0.01 0.03 0.34 -0.75 4.39 4.01 2bafA15 THR 153 HB 0.00 0.02 0.07 -0.04 4.32 4.38 2bafA15 THR 153 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 2bafA15 VAL 154 H 0.01 0.52 0.34 -0.55 8.24 8.57 2bafA15 VAL 154 HA 0.01 0.04 0.33 -0.75 4.13 3.76 2bafA15 VAL 154 HB 0.01 -0.02 0.08 -0.04 2.12 2.15 2bafA15 VAL 154 HG13 0.02 0.07 0.08 -0.04 0.97 1.09 2bafA15 VAL 154 HG23 0.02 -0.01 -0.00 -0.04 0.95 0.92 2bafA15 ASN 155 H 0.01 -0.11 -0.55 -0.55 8.53 7.33 2bafA15 ASN 155 HA 0.01 0.06 0.31 -0.75 4.76 4.38 2bafA15 ASN 155 HB2 0.00 0.02 0.05 -0.04 2.88 2.91 2bafA15 ASN 155 HB3 0.00 0.00 -0.05 -0.04 2.79 2.70 2bafA15 ASN 155 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 2bafA15 ASN 155 HD22 0.00 0.07 0.03 -0.04 7.74 7.80 2bafA15 ARG 156 H 0.00 0.06 0.04 -0.55 8.46 8.00 2bafA15 ARG 156 HA 0.00 0.06 0.36 -0.75 4.34 4.02 2bafA15 ARG 156 HB2 0.00 -0.03 0.15 -0.04 1.90 1.98 2bafA15 ARG 156 HB3 0.00 0.24 -0.05 -0.04 1.80 1.96 2bafA15 ARG 156 HG2 0.00 -0.03 -0.22 -0.04 1.67 1.38 2bafA15 ARG 156 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.60 2bafA15 ARG 156 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 2bafA15 ARG 156 HD3 0.01 0.06 -0.04 -0.04 3.22 3.21 2bafA15 GLY 157 H -0.00 0.07 0.07 -0.55 8.43 8.02 2bafA15 GLY 157 HA2 -0.00 0.11 0.53 -0.51 4.01 4.15 2bafA15 GLY 157 HA3 -0.00 0.00 0.38 -0.51 4.01 3.88 2bafA15 GLY 158 H -0.00 0.11 0.06 -0.55 8.43 8.06 2bafA15 GLY 158 HA2 -0.00 0.06 0.31 -0.51 4.01 3.86 2bafA15 GLY 158 HA3 -0.00 0.11 0.39 -0.51 4.01 4.00 2bafA15 SER 159 H -0.01 0.30 0.18 -0.55 8.46 8.39 2bafA15 SER 159 HA -0.01 0.13 0.53 -0.75 4.49 4.38 2bafA15 SER 159 HB2 -0.00 -0.06 -0.05 -0.04 3.95 3.80 2bafA15 SER 159 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 2bafA15 ALA 160 H -0.01 0.19 0.06 -0.55 8.40 8.09 2bafA15 ALA 160 HA -0.02 0.17 0.46 -0.75 4.34 4.19 2bafA15 ALA 160 HB3 -0.02 0.02 0.10 -0.04 1.41 1.46 2bafA15 ILE 161 H -0.01 0.12 -1.02 -0.55 8.25 6.79 2bafA15 ILE 161 HA -0.01 0.08 0.37 -0.75 4.18 3.87 2bafA15 ILE 161 HB 0.00 -0.07 0.10 -0.04 1.89 1.88 2bafA15 ILE 161 HG12 0.00 0.04 -0.04 -0.04 1.49 1.45 2bafA15 ILE 161 HG13 -0.00 -0.13 -0.10 -0.04 1.21 0.94 2bafA15 ILE 161 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 2bafA15 ILE 161 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 2bafA15 GLU 162 H -0.00 0.08 -0.01 -0.55 8.60 8.12 2bafA15 GLU 162 HA 0.01 0.07 0.51 -0.75 4.29 4.12 2bafA15 GLU 162 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 2bafA15 GLU 162 HB3 -0.00 0.01 0.17 -0.04 1.99 2.12 2bafA15 GLU 162 HG2 -0.02 -0.02 -0.22 -0.04 2.34 2.03 2bafA15 GLU 162 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.29 2bafA15 SER 163 H -0.04 0.32 0.09 -0.55 8.46 8.28 2bafA15 SER 163 HA -0.08 -0.02 0.53 -0.75 4.49 4.17 2bafA15 SER 163 HB2 -0.05 -0.05 -0.02 -0.04 3.95 3.79 2bafA15 SER 163 HB3 -0.04 0.07 -0.34 -0.04 3.93 3.59 2bafA15 LYS 164 H -0.17 0.11 0.12 -0.55 8.42 7.92 2bafA15 LYS 164 HA -0.18 -0.03 0.34 -0.75 4.32 3.69 2bafA15 LYS 164 HB2 -0.06 -0.09 -0.25 -0.04 1.87 1.42 2bafA15 LYS 164 HB3 -0.05 0.20 0.21 -0.04 1.79 2.11 2bafA15 LYS 164 HG2 -0.04 -0.05 0.07 -0.04 1.46 1.40 2bafA15 LYS 164 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 2bafA15 LYS 164 HD2 0.02 0.07 0.13 -0.04 1.69 1.86 2bafA15 LYS 164 HD3 0.03 -0.03 0.03 -0.04 1.68 1.68 2bafA15 LYS 164 HE2 0.05 -0.00 0.00 -0.04 2.99 3.00 2bafA15 LYS 164 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 2bafA15 HIS 165 H -0.37 -0.11 -0.32 -0.55 8.41 7.07 2bafA15 HIS 165 HA 0.05 -0.05 0.23 -0.75 4.63 4.10 2bafA15 HIS 165 HB2 0.05 0.25 -0.17 -0.04 3.26 3.35 2bafA15 HIS 165 HB3 0.07 -0.12 0.14 -0.04 3.20 3.25 2bafA15 HIS 165 HD2 0.02 0.06 -0.15 -0.04 6.97 6.86 2bafA15 HIS 165 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 2bafA15 PHE 166 H 0.31 0.02 0.07 -0.55 8.34 8.19 2bafA15 PHE 166 HA 0.04 0.12 0.25 -0.75 4.62 4.27 2bafA15 PHE 166 HB2 0.03 -0.03 0.09 -0.04 3.15 3.20 2bafA15 PHE 166 HB3 0.03 -0.00 0.11 -0.04 3.06 3.15 2bafA15 PHE 166 HD2 0.02 -0.01 0.03 -0.04 7.28 7.28 2bafA15 PHE 166 HE2 0.01 -0.01 0.02 -0.04 7.38 7.36 2bafA15 PHE 166 HZ 0.01 -0.01 0.02 -0.04 7.32 7.29