============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 27 1.000 21.239 18.806 -21.388 -99.200 -91.000 TRP 41 1.040 12.299 0.207 -15.234 -99.200 -91.000 TRP6 41 1.020 13.162 -0.860 -13.305 -99.200 -91.000 HIS 50 0.900 11.509 8.338 -27.338 -99.200 -91.000 TYR 51 0.840 14.200 4.965 -28.936 -99.200 -91.000 HIS 54 0.900 14.779 4.936 -35.173 -99.200 -91.000 PHE 59 1.000 18.438 0.577 -35.124 -99.200 -91.000 PHE 60 1.000 11.201 -1.291 -32.175 -99.200 -91.000 TYR 66 0.840 20.639 2.018 -24.149 -99.200 -91.000 TYR 81 0.840 17.059 29.628 -33.225 -99.200 -91.000 PHE 107 1.000 29.798 12.927 -19.064 -99.200 -91.000 HIS 120 0.900 15.507 10.787 -27.778 -99.200 -91.000 PHE 135 1.000 8.995 9.399 -22.881 -99.200 -91.000 PHE 136 1.000 8.185 15.307 -18.735 -99.200 -91.000 PHE 142 1.000 5.847 22.166 -12.819 -99.200 -91.000 TYR 144 0.840 11.446 27.209 -13.404 -99.200 -91.000 TRP 150 1.040 17.778 39.541 -13.751 -99.200 -91.000 TRP6 150 1.020 19.422 41.205 -14.097 -99.200 -91.000 PHE 151 1.000 22.808 40.454 -19.006 -99.200 -91.000 TYR 152 0.840 20.382 36.282 -21.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dxfB1 SER 5 HA -0.05 -0.01 0.16 -0.75 4.49 3.84 2dxfB1 SER 5 HB2 -0.07 -0.13 0.17 -0.04 3.95 3.87 2dxfB1 SER 5 HB3 -0.05 0.06 0.09 -0.04 3.93 4.00 2dxfB1 GLU 6 H -0.15 0.11 0.13 -0.55 8.60 8.13 2dxfB1 GLU 6 HA -0.41 0.18 0.66 -0.75 4.29 3.98 2dxfB1 GLU 6 HB2 -0.35 -0.00 0.06 -0.04 2.09 1.75 2dxfB1 GLU 6 HB3 -1.17 -0.05 0.15 -0.04 1.99 0.88 2dxfB1 GLU 6 HG2 -0.18 0.05 -0.03 -0.04 2.34 2.14 2dxfB1 GLU 6 HG3 -0.14 -0.00 0.07 -0.04 2.34 2.22 2dxfB1 THR 7 H -0.15 0.07 -0.14 -0.55 8.28 7.51 2dxfB1 THR 7 HA -0.15 -0.01 0.25 -0.75 4.39 3.72 2dxfB1 THR 7 HB -0.08 0.06 0.04 -0.04 4.32 4.30 2dxfB1 THR 7 HG23 -0.08 -0.00 -0.17 -0.04 1.22 0.92 2dxfB1 GLU 8 H -0.09 0.52 0.39 -0.55 8.60 8.87 2dxfB1 GLU 8 HA -0.05 0.26 0.90 -0.75 4.29 4.64 2dxfB1 GLU 8 HB2 -0.03 -0.21 0.02 -0.04 2.09 1.84 2dxfB1 GLU 8 HB3 -0.02 0.00 0.12 -0.04 1.99 2.06 2dxfB1 GLU 8 HG2 -0.05 0.19 -0.25 -0.04 2.34 2.20 2dxfB1 GLU 8 HG3 -0.10 0.17 -0.04 -0.04 2.34 2.33 2dxfB1 ARG 9 H -0.03 0.23 0.19 -0.55 8.46 8.29 2dxfB1 ARG 9 HA -0.07 0.41 1.06 -0.75 4.34 4.99 2dxfB1 ARG 9 HB2 -0.04 -0.04 0.06 -0.04 1.90 1.84 2dxfB1 ARG 9 HB3 -0.07 0.04 -0.08 -0.04 1.80 1.65 2dxfB1 ARG 9 HG2 -0.08 0.04 -0.11 -0.04 1.67 1.48 2dxfB1 ARG 9 HG3 -0.06 -0.06 -0.30 -0.04 1.67 1.22 2dxfB1 ARG 9 HD2 -0.05 -0.01 -0.10 -0.04 3.22 3.02 2dxfB1 ARG 9 HD3 -0.09 0.01 -0.12 -0.04 3.22 2.98 2dxfB1 THR 10 H -0.08 0.63 0.32 -0.55 8.28 8.60 2dxfB1 THR 10 HA -0.02 0.13 0.96 -0.75 4.39 4.71 2dxfB1 THR 10 HB -0.04 -0.11 -0.29 -0.04 4.32 3.85 2dxfB1 THR 10 HG23 -0.12 0.05 -0.19 -0.04 1.22 0.93 2dxfB1 LEU 11 H 0.03 0.05 0.22 -0.55 8.37 8.12 2dxfB1 LEU 11 HA -0.03 0.33 1.04 -0.75 4.35 4.94 2dxfB1 LEU 11 HB2 0.10 0.02 -0.04 -0.04 1.64 1.68 2dxfB1 LEU 11 HB3 0.16 -0.11 0.09 -0.04 1.64 1.73 2dxfB1 LEU 11 HG 0.18 0.02 -0.30 -0.04 1.64 1.50 2dxfB1 LEU 11 HD13 -0.06 0.00 -0.46 -0.04 0.93 0.37 2dxfB1 LEU 11 HD23 0.10 0.05 -0.09 -0.04 0.89 0.91 2dxfB1 VAL 12 H -0.05 0.78 0.41 -0.55 8.24 8.84 2dxfB1 VAL 12 HA 0.02 0.38 1.06 -0.75 4.13 4.84 2dxfB1 VAL 12 HB -0.13 -0.01 0.07 -0.04 2.12 2.01 2dxfB1 VAL 12 HG13 0.10 0.00 -0.21 -0.04 0.97 0.82 2dxfB1 VAL 12 HG23 -0.31 -0.01 -0.12 -0.04 0.95 0.47 2dxfB1 ILE 13 H 0.10 0.39 0.29 -0.55 8.25 8.48 2dxfB1 ILE 13 HA -0.10 0.30 1.12 -0.75 4.18 4.75 2dxfB1 ILE 13 HB 0.01 -0.10 0.10 -0.04 1.89 1.86 2dxfB1 ILE 13 HG12 -0.52 0.06 -0.16 -0.04 1.49 0.83 2dxfB1 ILE 13 HG13 -0.15 -0.06 -0.29 -0.04 1.21 0.67 2dxfB1 ILE 13 HG23 -0.19 0.01 -0.28 -0.04 0.93 0.42 2dxfB1 ILE 13 HD13 -0.78 0.01 -0.11 -0.04 0.88 -0.05 2dxfB1 ILE 14 H -0.02 0.85 0.28 -0.55 8.25 8.81 2dxfB1 ILE 14 HA 0.05 0.14 0.83 -0.75 4.18 4.45 2dxfB1 ILE 14 HB -0.00 -0.10 0.30 -0.04 1.89 2.05 2dxfB1 ILE 14 HG12 0.11 0.03 -0.03 -0.04 1.49 1.56 2dxfB1 ILE 14 HG13 0.07 0.05 -0.05 -0.04 1.21 1.25 2dxfB1 ILE 14 HG23 0.01 0.00 -0.08 -0.04 0.93 0.83 2dxfB1 ILE 14 HD13 0.07 -0.01 -0.01 -0.04 0.88 0.89 2dxfB1 LYS 15 H 0.03 0.43 0.21 -0.55 8.42 8.53 2dxfB1 LYS 15 HA -0.12 0.15 0.36 -0.75 4.32 3.96 2dxfB1 LYS 15 HB2 0.06 -0.06 -0.09 -0.04 1.87 1.74 2dxfB1 LYS 15 HB3 -0.27 -0.00 0.02 -0.04 1.79 1.50 2dxfB1 LYS 15 HG2 -0.08 0.03 -0.13 -0.04 1.46 1.23 2dxfB1 LYS 15 HG3 0.05 0.09 -0.18 -0.04 1.46 1.38 2dxfB1 LYS 15 HD2 0.21 -0.07 -0.37 -0.04 1.69 1.41 2dxfB1 LYS 15 HD3 -0.05 -0.04 -0.15 -0.04 1.68 1.40 2dxfB1 LYS 15 HE2 0.23 -0.03 -0.16 -0.04 2.99 2.99 2dxfB1 LYS 15 HE3 0.24 0.01 -0.70 -0.04 2.99 2.50 2dxfB1 PRO 16 HA -0.11 0.18 0.43 -0.51 4.44 4.43 2dxfB1 PRO 16 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 2dxfB1 PRO 16 HB3 -0.08 0.01 0.06 -0.04 2.02 1.97 2dxfB1 PRO 16 HG2 -0.15 0.21 0.11 -0.04 2.03 2.15 2dxfB1 PRO 16 HG3 -0.18 0.29 -0.01 -0.04 2.03 2.09 2dxfB1 PRO 16 HD2 -0.48 0.03 0.11 -0.04 3.68 3.30 2dxfB1 PRO 16 HD3 -0.22 0.14 0.19 -0.04 3.65 3.72 2dxfB1 ASP 17 H 0.17 0.08 -0.23 -0.55 8.40 7.87 2dxfB1 ASP 17 HA 0.06 0.12 0.44 -0.75 4.63 4.49 2dxfB1 ASP 17 HB2 0.07 0.10 -0.00 -0.04 2.71 2.83 2dxfB1 ASP 17 HB3 0.15 0.02 0.06 -0.04 2.70 2.88 2dxfB1 ALA 18 H 0.04 0.21 -0.22 -0.55 8.40 7.89 2dxfB1 ALA 18 HA -0.02 0.10 0.39 -0.75 4.34 4.05 2dxfB1 ALA 18 HB3 0.01 0.02 0.01 -0.04 1.41 1.42 2dxfB1 VAL 19 H -0.04 0.49 -0.15 -0.55 8.24 7.98 2dxfB1 VAL 19 HA -0.06 -0.10 0.39 -0.75 4.13 3.61 2dxfB1 VAL 19 HB -0.11 0.10 0.12 -0.04 2.12 2.19 2dxfB1 VAL 19 HG13 -0.12 -0.00 -0.14 -0.04 0.97 0.67 2dxfB1 VAL 19 HG23 -0.09 0.05 -0.07 -0.04 0.95 0.81 2dxfB1 VAL 20 H -0.05 0.67 -0.08 -0.55 8.24 8.23 2dxfB1 VAL 20 HA -0.06 0.02 0.39 -0.75 4.13 3.74 2dxfB1 VAL 20 HB -0.02 0.06 0.15 -0.04 2.12 2.28 2dxfB1 VAL 20 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 2dxfB1 VAL 20 HG23 -0.05 0.01 0.05 -0.04 0.95 0.91 2dxfB1 ARG 21 H -0.04 0.39 -0.29 -0.55 8.46 7.98 2dxfB1 ARG 21 HA -0.04 0.09 0.52 -0.75 4.34 4.16 2dxfB1 ARG 21 HB2 -0.06 0.00 0.09 -0.04 1.90 1.89 2dxfB1 ARG 21 HB3 -0.07 -0.03 0.12 -0.04 1.80 1.78 2dxfB1 ARG 21 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.58 2dxfB1 ARG 21 HG3 -0.02 0.01 0.05 -0.04 1.67 1.68 2dxfB1 ARG 21 HD2 -0.00 -0.09 -0.01 -0.04 3.22 3.08 2dxfB1 ARG 21 HD3 -0.01 -0.01 -0.10 -0.04 3.22 3.06 2dxfB1 GLY 22 H -0.06 0.39 -0.55 -0.55 8.43 7.67 2dxfB1 GLY 22 HA2 -0.06 -0.01 0.33 -0.51 4.01 3.76 2dxfB1 GLY 22 HA3 -0.06 0.07 0.48 -0.51 4.01 3.99 2dxfB1 LEU 23 H -0.09 0.64 0.03 -0.55 8.37 8.41 2dxfB1 LEU 23 HA -0.18 0.20 0.85 -0.75 4.35 4.47 2dxfB1 LEU 23 HB2 -0.14 -0.01 0.01 -0.04 1.64 1.46 2dxfB1 LEU 23 HB3 -0.36 -0.07 0.10 -0.04 1.64 1.26 2dxfB1 LEU 23 HG -0.18 0.05 -0.29 -0.04 1.64 1.18 2dxfB1 LEU 23 HD13 -0.29 -0.01 -0.04 -0.04 0.93 0.55 2dxfB1 LEU 23 HD23 -0.46 0.03 -0.11 -0.04 0.89 0.31 2dxfB1 ILE 24 H -0.06 0.19 -0.16 -0.55 8.25 7.68 2dxfB1 ILE 24 HA -0.01 0.07 0.31 -0.75 4.18 3.80 2dxfB1 ILE 24 HB -0.02 -0.01 0.06 -0.04 1.89 1.87 2dxfB1 ILE 24 HG12 -0.02 0.00 -0.04 -0.04 1.49 1.39 2dxfB1 ILE 24 HG13 -0.04 -0.00 -0.01 -0.04 1.21 1.12 2dxfB1 ILE 24 HG23 0.01 0.01 -0.17 -0.04 0.93 0.73 2dxfB1 ILE 24 HD13 -0.04 0.02 -0.03 -0.04 0.88 0.79 2dxfB1 GLY 25 H -0.03 0.18 -0.16 -0.55 8.43 7.87 2dxfB1 GLY 25 HA2 0.00 0.06 0.34 -0.51 4.01 3.90 2dxfB1 GLY 25 HA3 -0.02 0.10 0.25 -0.51 4.01 3.83 2dxfB1 GLU 26 H -0.06 0.15 -0.27 -0.55 8.60 7.88 2dxfB1 GLU 26 HA 0.00 0.05 0.38 -0.75 4.29 3.97 2dxfB1 GLU 26 HB2 -0.19 0.09 0.07 -0.04 2.09 2.01 2dxfB1 GLU 26 HB3 0.06 0.04 -0.01 -0.04 1.99 2.04 2dxfB1 GLU 26 HG2 -0.02 0.01 0.01 -0.04 2.34 2.29 2dxfB1 GLU 26 HG3 -0.07 -0.09 0.02 -0.04 2.34 2.16 2dxfB1 ILE 27 H -0.01 0.45 -0.25 -0.55 8.25 7.90 2dxfB1 ILE 27 HA -0.02 0.07 0.42 -0.75 4.18 3.90 2dxfB1 ILE 27 HB 0.05 0.10 0.13 -0.04 1.89 2.13 2dxfB1 ILE 27 HG12 0.18 -0.02 -0.04 -0.04 1.49 1.58 2dxfB1 ILE 27 HG13 0.08 0.04 0.01 -0.04 1.21 1.30 2dxfB1 ILE 27 HG23 0.09 -0.02 -0.17 -0.04 0.93 0.80 2dxfB1 ILE 27 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.76 2dxfB1 ILE 28 H 0.04 0.55 -0.04 -0.55 8.25 8.24 2dxfB1 ILE 28 HA 0.24 -0.00 0.35 -0.75 4.18 4.02 2dxfB1 ILE 28 HB 0.05 0.08 0.13 -0.04 1.89 2.11 2dxfB1 ILE 28 HG12 0.14 -0.04 -0.02 -0.04 1.49 1.53 2dxfB1 ILE 28 HG13 0.09 0.15 0.06 -0.04 1.21 1.47 2dxfB1 ILE 28 HG23 0.09 -0.02 -0.13 -0.04 0.93 0.84 2dxfB1 ILE 28 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.78 2dxfB1 SER 29 H 0.01 0.63 -0.20 -0.55 8.46 8.36 2dxfB1 SER 29 HA 0.02 -0.04 0.35 -0.75 4.49 4.08 2dxfB1 SER 29 HB2 -0.00 0.15 0.10 -0.04 3.95 4.15 2dxfB1 SER 29 HB3 0.00 -0.04 -0.00 -0.04 3.93 3.84 2dxfB1 ARG 30 H -0.13 0.42 -0.36 -0.55 8.46 7.84 2dxfB1 ARG 30 HA -0.09 0.03 0.44 -0.75 4.34 3.97 2dxfB1 ARG 30 HB2 -0.52 0.14 0.14 -0.04 1.90 1.62 2dxfB1 ARG 30 HB3 -0.27 -0.03 0.01 -0.04 1.80 1.47 2dxfB1 ARG 30 HG2 -0.08 -0.07 0.02 -0.04 1.67 1.50 2dxfB1 ARG 30 HG3 -0.08 0.33 0.14 -0.04 1.67 2.01 2dxfB1 ARG 30 HD2 -0.20 -0.05 -0.02 -0.04 3.22 2.90 2dxfB1 ARG 30 HD3 -0.18 0.02 -0.02 -0.04 3.22 3.01 2dxfB1 PHE 31 H -0.23 0.38 -0.17 -0.55 8.34 7.78 2dxfB1 PHE 31 HA -0.00 0.03 0.46 -0.75 4.62 4.35 2dxfB1 PHE 31 HB2 0.01 0.13 0.10 -0.04 3.15 3.35 2dxfB1 PHE 31 HB3 0.00 -0.08 -0.06 -0.04 3.06 2.88 2dxfB1 PHE 31 HD2 0.01 -0.02 -0.08 -0.04 7.28 7.15 2dxfB1 PHE 31 HE2 0.01 -0.02 -0.11 -0.04 7.38 7.22 2dxfB1 PHE 31 HZ 0.01 -0.00 -0.09 -0.04 7.32 7.20 2dxfB1 GLU 32 H 0.11 0.51 -0.05 -0.55 8.60 8.63 2dxfB1 GLU 32 HA 0.08 0.18 0.44 -0.75 4.29 4.23 2dxfB1 GLU 32 HB2 0.05 0.05 0.14 -0.04 2.09 2.28 2dxfB1 GLU 32 HB3 0.05 -0.04 -0.00 -0.04 1.99 1.95 2dxfB1 GLU 32 HG2 0.08 -0.02 0.04 -0.04 2.34 2.39 2dxfB1 GLU 32 HG3 0.10 0.07 0.00 -0.04 2.34 2.47 2dxfB1 LYS 33 H 0.02 0.66 -0.14 -0.55 8.42 8.41 2dxfB1 LYS 33 HA 0.01 -0.00 0.40 -0.75 4.32 3.97 2dxfB1 LYS 33 HB2 -0.00 -0.00 0.11 -0.04 1.87 1.94 2dxfB1 LYS 33 HB3 -0.01 0.11 0.10 -0.04 1.79 1.95 2dxfB1 LYS 33 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2dxfB1 LYS 33 HG3 -0.01 0.01 -0.09 -0.04 1.46 1.33 2dxfB1 LYS 33 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 2dxfB1 LYS 33 HD3 -0.00 0.01 0.12 -0.04 1.68 1.77 2dxfB1 LYS 33 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 2dxfB1 LYS 33 HE3 0.00 0.01 0.01 -0.04 2.99 2.98 2dxfB1 LYS 34 H 0.04 0.30 -0.43 -0.55 8.42 7.77 2dxfB1 LYS 34 HA 0.00 0.04 0.46 -0.75 4.32 4.07 2dxfB1 LYS 34 HB2 0.04 0.11 0.12 -0.04 1.87 2.10 2dxfB1 LYS 34 HB3 0.09 0.05 0.14 -0.04 1.79 2.02 2dxfB1 LYS 34 HG2 0.07 -0.06 -0.06 -0.04 1.46 1.37 2dxfB1 LYS 34 HG3 0.02 -0.04 -0.12 -0.04 1.46 1.27 2dxfB1 LYS 34 HD2 0.00 0.02 0.09 -0.04 1.69 1.76 2dxfB1 LYS 34 HD3 0.01 0.03 0.01 -0.04 1.68 1.70 2dxfB1 LYS 34 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 2dxfB1 LYS 34 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 2dxfB1 GLY 35 H 0.02 0.37 -0.33 -0.55 8.43 7.94 2dxfB1 GLY 35 HA2 -0.02 0.01 0.26 -0.51 4.01 3.75 2dxfB1 GLY 35 HA3 -0.06 0.12 0.83 -0.51 4.01 4.39 2dxfB1 LEU 36 H 0.03 0.26 0.03 -0.55 8.37 8.16 2dxfB1 LEU 36 HA -0.04 0.09 0.56 -0.75 4.35 4.20 2dxfB1 LEU 36 HB2 0.09 0.11 0.02 -0.04 1.64 1.82 2dxfB1 LEU 36 HB3 -0.04 -0.08 -0.10 -0.04 1.64 1.39 2dxfB1 LEU 36 HG 0.03 0.02 -0.13 -0.04 1.64 1.52 2dxfB1 LEU 36 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.90 2dxfB1 LEU 36 HD23 -0.04 -0.01 -0.23 -0.04 0.89 0.56 2dxfB1 LYS 37 H -0.06 0.64 0.39 -0.55 8.42 8.84 2dxfB1 LYS 37 HA 0.00 0.14 0.87 -0.75 4.32 4.58 2dxfB1 LYS 37 HB2 -0.11 0.03 0.06 -0.04 1.87 1.81 2dxfB1 LYS 37 HB3 -0.11 -0.03 0.19 -0.04 1.79 1.81 2dxfB1 LYS 37 HG2 -0.15 0.03 -0.42 -0.04 1.46 0.88 2dxfB1 LYS 37 HG3 -0.21 -0.02 -0.03 -0.04 1.46 1.16 2dxfB1 LYS 37 HD2 -0.26 -0.06 -0.01 -0.04 1.69 1.32 2dxfB1 LYS 37 HD3 -0.83 0.06 -0.02 -0.04 1.68 0.85 2dxfB1 LYS 37 HE2 -0.34 -0.08 0.02 -0.04 2.99 2.54 2dxfB1 LYS 37 HE3 -0.18 -0.01 0.04 -0.04 2.99 2.80 2dxfB1 ILE 38 H 0.10 0.19 0.13 -0.55 8.25 8.11 2dxfB1 ILE 38 HA 0.00 0.20 0.81 -0.75 4.18 4.45 2dxfB1 ILE 38 HB 0.13 -0.01 0.17 -0.04 1.89 2.15 2dxfB1 ILE 38 HG12 0.05 0.01 -0.07 -0.04 1.49 1.45 2dxfB1 ILE 38 HG13 0.08 -0.01 -0.06 -0.04 1.21 1.17 2dxfB1 ILE 38 HG23 0.06 -0.00 -0.13 -0.04 0.93 0.82 2dxfB1 ILE 38 HD13 0.09 0.00 -0.02 -0.04 0.88 0.91 2dxfB1 VAL 39 H -0.02 0.52 0.34 -0.55 8.24 8.53 2dxfB1 VAL 39 HA 0.29 0.20 0.87 -0.75 4.13 4.74 2dxfB1 VAL 39 HB 0.02 0.07 0.21 -0.04 2.12 2.38 2dxfB1 VAL 39 HG13 -0.06 0.00 -0.08 -0.04 0.97 0.80 2dxfB1 VAL 39 HG23 -0.11 0.01 -0.11 -0.04 0.95 0.70 2dxfB1 GLY 40 H -0.04 0.23 0.14 -0.55 8.43 8.21 2dxfB1 GLY 40 HA2 0.09 0.23 0.63 -0.51 4.01 4.45 2dxfB1 GLY 40 HA3 -0.39 0.05 0.38 -0.51 4.01 3.53 2dxfB1 MET 41 H 0.28 0.34 0.19 -0.55 8.47 8.73 2dxfB1 MET 41 HA 0.31 0.27 0.70 -0.75 4.52 5.05 2dxfB1 MET 41 HB2 0.09 0.08 -0.01 -0.04 2.15 2.26 2dxfB1 MET 41 HB3 0.11 -0.04 -0.09 -0.04 2.03 1.97 2dxfB1 MET 41 HG2 0.09 -0.04 -0.25 -0.04 2.63 2.39 2dxfB1 MET 41 HG3 0.10 0.11 0.04 -0.04 2.56 2.76 2dxfB1 MET 41 HE3 0.06 -0.00 -0.09 -0.04 2.10 2.03 2dxfB1 LYS 42 H 0.15 0.60 0.34 -0.55 8.42 8.96 2dxfB1 LYS 42 HA 0.07 0.05 0.54 -0.75 4.32 4.21 2dxfB1 LYS 42 HB2 0.02 0.05 0.06 -0.04 1.87 1.95 2dxfB1 LYS 42 HB3 0.09 0.16 0.00 -0.04 1.79 2.00 2dxfB1 LYS 42 HG2 -0.09 -0.06 -0.20 -0.04 1.46 1.07 2dxfB1 LYS 42 HG3 -0.11 -0.07 -0.17 -0.04 1.46 1.06 2dxfB1 LYS 42 HD2 -0.10 0.00 -0.08 -0.04 1.69 1.47 2dxfB1 LYS 42 HD3 -0.09 0.00 -0.06 -0.04 1.68 1.50 2dxfB1 LYS 42 HE2 -1.20 -0.03 -0.08 -0.04 2.99 1.64 2dxfB1 LYS 42 HE3 -0.37 -0.08 -0.05 -0.04 2.99 2.44 2dxfB1 MET 43 H 0.02 0.17 0.21 -0.55 8.47 8.32 2dxfB1 MET 43 HA -0.03 0.30 1.08 -0.75 4.52 5.12 2dxfB1 MET 43 HB2 -0.02 -0.05 0.10 -0.04 2.15 2.14 2dxfB1 MET 43 HB3 -0.00 -0.04 0.19 -0.04 2.03 2.14 2dxfB1 MET 43 HG2 -0.03 -0.03 -0.24 -0.04 2.63 2.29 2dxfB1 MET 43 HG3 -0.08 0.17 0.01 -0.04 2.56 2.62 2dxfB1 MET 43 HE3 -0.07 -0.00 -0.09 -0.04 2.10 1.90 2dxfB1 ILE 44 H -0.04 0.50 0.37 -0.55 8.25 8.53 2dxfB1 ILE 44 HA 0.05 0.18 0.79 -0.75 4.18 4.45 2dxfB1 ILE 44 HB 0.06 -0.02 -0.00 -0.04 1.89 1.89 2dxfB1 ILE 44 HG12 -0.05 0.01 -0.05 -0.04 1.49 1.37 2dxfB1 ILE 44 HG13 0.02 -0.08 -0.28 -0.04 1.21 0.83 2dxfB1 ILE 44 HG23 -0.03 0.02 -0.26 -0.04 0.93 0.61 2dxfB1 ILE 44 HD13 0.10 0.01 -0.11 -0.04 0.88 0.84 2dxfB1 TRP 45 H 0.22 0.23 0.07 -0.55 7.97 7.95 2dxfB1 TRP 45 HA -0.01 0.17 0.92 -0.75 4.62 4.94 2dxfB1 TRP 45 HB2 -0.01 -0.03 -0.01 -0.04 3.23 3.14 2dxfB1 TRP 45 HB3 -0.01 -0.03 0.13 -0.04 3.23 3.28 2dxfB1 TRP 45 HD1 -0.01 0.13 -0.24 -0.04 7.22 7.07 2dxfB1 TRP 45 HE1 -0.00 0.59 -0.23 -0.04 10.20 10.51 2dxfB1 TRP 45 HE3 -0.00 -0.05 -0.03 -0.04 7.59 7.47 2dxfB1 TRP 45 HZ2 0.00 0.24 0.00 -0.04 7.44 7.64 2dxfB1 TRP 45 HZ3 -0.00 -0.03 0.01 -0.04 7.13 7.06 2dxfB1 TRP 45 HH2 0.00 -0.02 0.04 -0.04 7.19 7.17 2dxfB1 ILE 46 H 0.20 0.23 0.02 -0.55 8.25 8.15 2dxfB1 ILE 46 HA 0.14 -0.03 0.42 -0.75 4.18 3.96 2dxfB1 ILE 46 HB 0.13 0.17 0.02 -0.04 1.89 2.17 2dxfB1 ILE 46 HG12 0.23 -0.01 -0.08 -0.04 1.49 1.58 2dxfB1 ILE 46 HG13 0.07 -0.02 -0.03 -0.04 1.21 1.19 2dxfB1 ILE 46 HG23 0.11 0.01 -0.18 -0.04 0.93 0.82 2dxfB1 ILE 46 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 2dxfB1 ASP 47 H 0.06 0.04 0.20 -0.55 8.40 8.15 2dxfB1 ASP 47 HA 0.01 0.28 0.71 -0.75 4.63 4.88 2dxfB1 ASP 47 HB2 -0.03 -0.03 0.16 -0.04 2.71 2.77 2dxfB1 ASP 47 HB3 -0.02 0.16 0.11 -0.04 2.70 2.91 2dxfB1 ARG 48 H 0.00 0.22 0.14 -0.55 8.46 8.26 2dxfB1 ARG 48 HA 0.04 0.12 0.32 -0.75 4.34 4.07 2dxfB1 ARG 48 HB2 0.01 0.09 0.10 -0.04 1.90 2.06 2dxfB1 ARG 48 HB3 0.01 -0.03 0.12 -0.04 1.80 1.86 2dxfB1 ARG 48 HG2 0.03 -0.02 -0.02 -0.04 1.67 1.62 2dxfB1 ARG 48 HG3 0.02 0.05 -0.03 -0.04 1.67 1.67 2dxfB1 ARG 48 HD2 0.05 -0.03 -0.68 -0.04 3.22 2.52 2dxfB1 ARG 48 HD3 0.06 0.04 -0.12 -0.04 3.22 3.15 2dxfB1 GLU 49 H 0.01 0.10 -0.13 -0.55 8.60 8.03 2dxfB1 GLU 49 HA 0.04 0.10 0.37 -0.75 4.29 4.04 2dxfB1 GLU 49 HB2 0.00 0.01 0.08 -0.04 2.09 2.15 2dxfB1 GLU 49 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 2dxfB1 GLU 49 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2dxfB1 GLU 49 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.31 2dxfB1 LEU 50 H -0.00 0.07 -0.22 -0.55 8.37 7.67 2dxfB1 LEU 50 HA -0.07 0.10 0.43 -0.75 4.35 4.06 2dxfB1 LEU 50 HB2 -0.07 0.01 0.08 -0.04 1.64 1.62 2dxfB1 LEU 50 HB3 -0.01 -0.03 0.11 -0.04 1.64 1.67 2dxfB1 LEU 50 HG -0.15 -0.01 -0.23 -0.04 1.64 1.21 2dxfB1 LEU 50 HD13 -0.53 0.01 -0.01 -0.04 0.93 0.36 2dxfB1 LEU 50 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.74 2dxfB1 ALA 51 H 0.05 0.59 -0.18 -0.55 8.40 8.32 2dxfB1 ALA 51 HA 0.12 0.02 0.33 -0.75 4.34 4.05 2dxfB1 ALA 51 HB3 0.10 0.02 -0.05 -0.04 1.41 1.44 2dxfB1 GLU 52 H 0.10 0.66 -0.17 -0.55 8.60 8.64 2dxfB1 GLU 52 HA 0.34 0.02 0.28 -0.75 4.29 4.18 2dxfB1 GLU 52 HB2 0.14 0.11 0.10 -0.04 2.09 2.39 2dxfB1 GLU 52 HB3 0.28 -0.04 -0.05 -0.04 1.99 2.14 2dxfB1 GLU 52 HG2 0.21 -0.04 -0.04 -0.04 2.34 2.43 2dxfB1 GLU 52 HG3 0.09 0.12 0.02 -0.04 2.34 2.52 2dxfB1 LYS 53 H 0.07 0.36 -0.37 -0.55 8.42 7.94 2dxfB1 LYS 53 HA 0.05 0.02 0.45 -0.75 4.32 4.09 2dxfB1 LYS 53 HB2 -0.00 0.06 0.11 -0.04 1.87 2.00 2dxfB1 LYS 53 HB3 -0.04 0.09 0.14 -0.04 1.79 1.94 2dxfB1 LYS 53 HG2 -0.05 0.00 -0.02 -0.04 1.46 1.35 2dxfB1 LYS 53 HG3 -0.03 -0.01 -0.14 -0.04 1.46 1.24 2dxfB1 LYS 53 HD2 0.01 -0.03 0.08 -0.04 1.69 1.71 2dxfB1 LYS 53 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.63 2dxfB1 LYS 53 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2dxfB1 LYS 53 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2dxfB1 HIS 54 H 0.09 0.59 -0.10 -0.55 8.41 8.45 2dxfB1 HIS 54 HA -0.06 0.00 0.39 -0.75 4.63 4.20 2dxfB1 HIS 54 HB2 -0.03 0.02 0.07 -0.04 3.26 3.28 2dxfB1 HIS 54 HB3 -0.17 0.13 0.12 -0.04 3.20 3.24 2dxfB1 HIS 54 HD2 -1.63 0.02 -0.14 -0.04 6.97 5.18 2dxfB1 HIS 54 HE1 -0.37 -0.06 -0.09 -0.04 7.75 7.17 2dxfB1 TYR 55 H 0.20 0.52 -0.34 -0.55 8.29 8.13 2dxfB1 TYR 55 HA 0.05 0.11 0.75 -0.75 4.56 4.72 2dxfB1 TYR 55 HB2 0.27 0.15 0.01 -0.04 3.06 3.45 2dxfB1 TYR 55 HB3 0.45 -0.11 0.11 -0.04 2.98 3.39 2dxfB1 TYR 55 HD2 0.20 0.02 -0.09 -0.04 7.15 7.24 2dxfB1 TYR 55 HE2 0.16 -0.00 -0.08 -0.04 6.85 6.88 2dxfB1 GLU 56 H 0.09 0.45 -0.54 -0.55 8.60 8.05 2dxfB1 GLU 56 HA 0.08 0.12 0.44 -0.75 4.29 4.18 2dxfB1 GLU 56 HB2 -0.00 -0.08 0.09 -0.04 2.09 2.05 2dxfB1 GLU 56 HB3 0.04 0.17 0.21 -0.04 1.99 2.37 2dxfB1 GLU 56 HG2 -0.01 0.07 0.06 -0.04 2.34 2.42 2dxfB1 GLU 56 HG3 -0.03 -0.06 -0.17 -0.04 2.34 2.03 2dxfB1 GLU 57 H -0.05 0.17 -0.24 -0.55 8.60 7.94 2dxfB1 GLU 57 HA -0.11 0.09 0.38 -0.75 4.29 3.89 2dxfB1 GLU 57 HB2 -0.19 0.01 0.11 -0.04 2.09 1.98 2dxfB1 GLU 57 HB3 -0.12 0.00 0.08 -0.04 1.99 1.91 2dxfB1 GLU 57 HG2 -0.23 0.00 -0.05 -0.04 2.34 2.02 2dxfB1 GLU 57 HG3 -1.20 0.04 -0.29 -0.04 2.34 0.85 2dxfB1 HIS 58 H 0.05 0.47 -0.69 -0.55 8.41 7.70 2dxfB1 HIS 58 HA -0.02 0.18 0.84 -0.75 4.63 4.88 2dxfB1 HIS 58 HB2 0.34 0.15 -0.00 -0.04 3.26 3.71 2dxfB1 HIS 58 HB3 0.15 -0.09 0.08 -0.04 3.20 3.29 2dxfB1 HIS 58 HD2 0.36 0.02 -0.06 -0.04 6.97 7.25 2dxfB1 HIS 58 HE1 0.16 0.00 -0.06 -0.04 7.75 7.81 2dxfB1 ARG 59 H -0.25 0.52 -0.08 -0.55 8.46 8.10 2dxfB1 ARG 59 HA -2.46 0.02 0.41 -0.75 4.34 1.56 2dxfB1 ARG 59 HB2 -0.50 0.06 0.19 -0.04 1.90 1.62 2dxfB1 ARG 59 HB3 -0.33 0.04 0.10 -0.04 1.80 1.57 2dxfB1 ARG 59 HG2 -0.34 -0.02 -0.06 -0.04 1.67 1.20 2dxfB1 ARG 59 HG3 -0.75 -0.04 0.10 -0.04 1.67 0.94 2dxfB1 ARG 59 HD2 -0.13 0.01 -0.00 -0.04 3.22 3.05 2dxfB1 ARG 59 HD3 -0.09 -0.04 -0.01 -0.04 3.22 3.04 2dxfB1 GLU 60 H -0.22 0.12 -0.49 -0.55 8.60 7.46 2dxfB1 GLU 60 HA -0.17 0.18 0.73 -0.75 4.29 4.28 2dxfB1 GLU 60 HB2 -0.10 0.02 0.05 -0.04 2.09 2.02 2dxfB1 GLU 60 HB3 -0.09 -0.01 0.16 -0.04 1.99 2.02 2dxfB1 GLU 60 HG2 -0.11 0.03 -0.07 -0.04 2.34 2.15 2dxfB1 GLU 60 HG3 -0.14 -0.04 -0.13 -0.04 2.34 1.99 2dxfB1 LYS 61 H -0.24 0.41 -0.45 -0.55 8.42 7.58 2dxfB1 LYS 61 HA -0.18 0.21 0.85 -0.75 4.32 4.45 2dxfB1 LYS 61 HB2 -0.62 0.13 0.08 -0.04 1.87 1.41 2dxfB1 LYS 61 HB3 -0.80 -0.09 0.05 -0.04 1.79 0.92 2dxfB1 LYS 61 HG2 -0.07 0.08 -0.06 -0.04 1.46 1.37 2dxfB1 LYS 61 HG3 -0.09 -0.12 -0.46 -0.04 1.46 0.76 2dxfB1 LYS 61 HD2 0.32 -0.05 0.03 -0.04 1.69 1.95 2dxfB1 LYS 61 HD3 0.20 -0.04 -0.00 -0.04 1.68 1.80 2dxfB1 LYS 61 HE2 0.13 -0.01 -0.00 -0.04 2.99 3.07 2dxfB1 LYS 61 HE3 0.12 0.15 0.06 -0.04 2.99 3.28 2dxfB1 PRO 62 HA -0.04 0.09 0.43 -0.51 4.44 4.41 2dxfB1 PRO 62 HB2 0.04 -0.01 0.10 -0.04 2.28 2.37 2dxfB1 PRO 62 HB3 0.01 0.05 0.09 -0.04 2.02 2.14 2dxfB1 PRO 62 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 2dxfB1 PRO 62 HG3 -0.03 0.07 0.10 -0.04 2.03 2.13 2dxfB1 PRO 62 HD2 -0.14 0.09 0.21 -0.04 3.68 3.80 2dxfB1 PRO 62 HD3 -0.10 0.24 0.25 -0.04 3.65 3.99 2dxfB1 PHE 63 H -0.37 0.15 -0.14 -0.55 8.34 7.43 2dxfB1 PHE 63 HA 0.02 0.11 0.52 -0.75 4.62 4.51 2dxfB1 PHE 63 HB2 -0.03 -0.03 0.14 -0.04 3.15 3.19 2dxfB1 PHE 63 HB3 -0.01 0.05 0.09 -0.04 3.06 3.15 2dxfB1 PHE 63 HD2 -0.03 -0.03 -0.19 -0.04 7.28 6.99 2dxfB1 PHE 63 HE2 -0.15 0.02 -0.04 -0.04 7.38 7.16 2dxfB1 PHE 63 HZ -0.17 0.03 -0.03 -0.04 7.32 7.11 2dxfB1 PHE 64 H -0.09 0.53 -0.51 -0.55 8.34 7.73 2dxfB1 PHE 64 HA 0.02 0.01 0.30 -0.75 4.62 4.20 2dxfB1 PHE 64 HB2 -0.16 0.27 0.19 -0.04 3.15 3.41 2dxfB1 PHE 64 HB3 -0.05 -0.04 0.12 -0.04 3.06 3.05 2dxfB1 PHE 64 HD2 0.04 -0.01 -0.15 -0.04 7.28 7.12 2dxfB1 PHE 64 HE2 0.12 0.10 -0.09 -0.04 7.38 7.47 2dxfB1 PHE 64 HZ 0.09 -0.01 -0.04 -0.04 7.32 7.33 2dxfB1 LYS 65 H 0.12 0.27 -0.09 -0.55 8.42 8.17 2dxfB1 LYS 65 HA -0.07 0.06 0.38 -0.75 4.32 3.94 2dxfB1 LYS 65 HB2 0.07 0.06 0.11 -0.04 1.87 2.06 2dxfB1 LYS 65 HB3 0.05 0.02 0.10 -0.04 1.79 1.92 2dxfB1 LYS 65 HG2 0.02 -0.03 -0.32 -0.04 1.46 1.09 2dxfB1 LYS 65 HG3 0.03 -0.00 -0.00 -0.04 1.46 1.44 2dxfB1 LYS 65 HD2 0.04 0.03 -0.00 -0.04 1.69 1.71 2dxfB1 LYS 65 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 2dxfB1 LYS 65 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.89 2dxfB1 LYS 65 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 2dxfB1 ALA 66 H 0.06 0.20 -0.18 -0.55 8.40 7.92 2dxfB1 ALA 66 HA 0.04 0.03 0.36 -0.75 4.34 4.01 2dxfB1 ALA 66 HB3 0.05 0.00 -0.13 -0.04 1.41 1.29 2dxfB1 LEU 67 H 0.05 0.52 -0.33 -0.55 8.37 8.06 2dxfB1 LEU 67 HA 0.12 -0.05 0.39 -0.75 4.35 4.05 2dxfB1 LEU 67 HB2 0.09 0.01 0.04 -0.04 1.64 1.74 2dxfB1 LEU 67 HB3 -0.09 0.24 0.14 -0.04 1.64 1.89 2dxfB1 LEU 67 HG -0.36 0.01 -0.25 -0.04 1.64 0.99 2dxfB1 LEU 67 HD13 -0.23 -0.03 -0.01 -0.04 0.93 0.62 2dxfB1 LEU 67 HD23 -0.52 0.00 -0.07 -0.04 0.89 0.26 2dxfB1 ILE 68 H -0.18 0.56 -0.09 -0.55 8.25 7.99 2dxfB1 ILE 68 HA 0.01 0.01 0.33 -0.75 4.18 3.78 2dxfB1 ILE 68 HB -0.14 0.09 0.09 -0.04 1.89 1.89 2dxfB1 ILE 68 HG12 -0.85 0.33 0.03 -0.04 1.49 0.96 2dxfB1 ILE 68 HG13 -0.59 -0.04 -0.07 -0.04 1.21 0.47 2dxfB1 ILE 68 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.72 2dxfB1 ILE 68 HD13 -0.19 -0.03 -0.27 -0.04 0.88 0.34 2dxfB1 ASP 69 H 0.01 0.50 -0.18 -0.55 8.40 8.19 2dxfB1 ASP 69 HA 0.06 0.04 0.33 -0.75 4.63 4.30 2dxfB1 ASP 69 HB2 0.06 0.06 0.14 -0.04 2.71 2.94 2dxfB1 ASP 69 HB3 0.07 -0.03 -0.04 -0.04 2.70 2.67 2dxfB1 TYR 70 H 0.18 0.51 -0.24 -0.55 8.29 8.19 2dxfB1 TYR 70 HA 0.03 0.01 0.44 -0.75 4.56 4.29 2dxfB1 TYR 70 HB2 0.01 -0.09 0.09 -0.04 3.06 3.03 2dxfB1 TYR 70 HB3 0.01 0.16 0.21 -0.04 2.98 3.31 2dxfB1 TYR 70 HD2 0.01 0.04 -0.02 -0.04 7.15 7.13 2dxfB1 TYR 70 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.74 2dxfB1 ILE 71 H 0.02 0.64 -0.02 -0.55 8.25 8.34 2dxfB1 ILE 71 HA -0.37 -0.03 0.36 -0.75 4.18 3.39 2dxfB1 ILE 71 HB 0.09 0.03 0.08 -0.04 1.89 2.05 2dxfB1 ILE 71 HG12 0.06 -0.02 -0.04 -0.04 1.49 1.45 2dxfB1 ILE 71 HG13 -0.05 0.01 0.06 -0.04 1.21 1.19 2dxfB1 ILE 71 HG23 0.14 0.02 -0.14 -0.04 0.93 0.92 2dxfB1 ILE 71 HD13 -0.15 -0.02 -0.02 -0.04 0.88 0.65 2dxfB1 THR 72 H 0.07 0.32 -0.61 -0.55 8.28 7.50 2dxfB1 THR 72 HA 0.19 0.17 0.90 -0.75 4.39 4.89 2dxfB1 THR 72 HB 0.19 0.06 0.12 -0.04 4.32 4.65 2dxfB1 THR 72 HG23 0.09 -0.05 -0.31 -0.04 1.22 0.91 2dxfB1 LYS 73 H 0.07 0.35 -0.18 -0.55 8.42 8.11 2dxfB1 LYS 73 HA 0.21 0.01 0.43 -0.75 4.32 4.22 2dxfB1 LYS 73 HB2 0.13 0.10 0.24 -0.04 1.87 2.30 2dxfB1 LYS 73 HB3 0.07 -0.07 0.13 -0.04 1.79 1.88 2dxfB1 LYS 73 HG2 0.08 -0.01 -0.09 -0.04 1.46 1.40 2dxfB1 LYS 73 HG3 0.12 -0.02 0.08 -0.04 1.46 1.59 2dxfB1 LYS 73 HD2 0.11 -0.04 -0.00 -0.04 1.69 1.72 2dxfB1 LYS 73 HD3 0.10 -0.04 -0.02 -0.04 1.68 1.68 2dxfB1 LYS 73 HE2 0.05 -0.05 -0.01 -0.04 2.99 2.94 2dxfB1 LYS 73 HE3 0.06 0.02 -0.02 -0.04 2.99 3.00 2dxfB1 THR 74 H -0.14 0.21 -0.06 -0.55 8.28 7.74 2dxfB1 THR 74 HA -0.87 0.15 0.65 -0.75 4.39 3.57 2dxfB1 THR 74 HB -0.46 -0.00 0.17 -0.04 4.32 3.99 2dxfB1 THR 74 HG23 -0.08 -0.02 -0.20 -0.04 1.22 0.89 2dxfB1 PRO 75 HA -0.58 0.07 0.68 -0.51 4.44 4.10 2dxfB1 PRO 75 HB2 -0.30 -0.03 -0.02 -0.04 2.28 1.89 2dxfB1 PRO 75 HB3 -0.21 0.03 -0.05 -0.04 2.02 1.75 2dxfB1 PRO 75 HG2 -0.38 0.02 0.03 -0.04 2.03 1.65 2dxfB1 PRO 75 HG3 -0.75 0.02 0.00 -0.04 2.03 1.25 2dxfB1 PRO 75 HD2 -0.67 0.08 0.18 -0.04 3.68 3.23 2dxfB1 PRO 75 HD3 -2.06 0.13 0.18 -0.04 3.65 1.86 2dxfB1 VAL 76 H -0.15 0.64 0.49 -0.55 8.24 8.67 2dxfB1 VAL 76 HA -0.14 0.21 0.85 -0.75 4.13 4.29 2dxfB1 VAL 76 HB -0.12 0.02 0.04 -0.04 2.12 2.02 2dxfB1 VAL 76 HG13 -0.15 0.00 -0.06 -0.04 0.97 0.72 2dxfB1 VAL 76 HG23 -0.12 -0.03 -0.11 -0.04 0.95 0.65 2dxfB1 VAL 77 H -0.07 0.45 0.27 -0.55 8.24 8.33 2dxfB1 VAL 77 HA -0.03 0.27 1.11 -0.75 4.13 4.72 2dxfB1 VAL 77 HB -0.01 -0.08 0.19 -0.04 2.12 2.18 2dxfB1 VAL 77 HG13 0.03 -0.00 -0.20 -0.04 0.97 0.76 2dxfB1 VAL 77 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 2dxfB1 VAL 78 H -0.04 0.56 0.32 -0.55 8.24 8.53 2dxfB1 VAL 78 HA -0.10 0.23 1.09 -0.75 4.13 4.59 2dxfB1 VAL 78 HB -0.12 0.01 0.01 -0.04 2.12 1.98 2dxfB1 VAL 78 HG13 -0.56 -0.02 -0.09 -0.04 0.97 0.26 2dxfB1 VAL 78 HG23 -0.16 0.03 0.00 -0.04 0.95 0.77 2dxfB1 MET 79 H 0.03 0.60 0.40 -0.55 8.47 8.96 2dxfB1 MET 79 HA 0.11 0.18 0.65 -0.75 4.52 4.70 2dxfB1 MET 79 HB2 -0.00 0.09 0.16 -0.04 2.15 2.35 2dxfB1 MET 79 HB3 0.07 -0.00 -0.11 -0.04 2.03 1.94 2dxfB1 MET 79 HG2 0.00 0.06 -0.06 -0.04 2.63 2.59 2dxfB1 MET 79 HG3 -0.08 -0.06 -0.17 -0.04 2.56 2.21 2dxfB1 MET 79 HE3 0.07 0.01 -0.09 -0.04 2.10 2.05 2dxfB1 VAL 80 H -0.24 0.62 0.33 -0.55 8.24 8.40 2dxfB1 VAL 80 HA -0.17 0.30 1.13 -0.75 4.13 4.64 2dxfB1 VAL 80 HB -0.35 -0.07 0.10 -0.04 2.12 1.76 2dxfB1 VAL 80 HG13 -0.16 0.01 -0.18 -0.04 0.97 0.60 2dxfB1 VAL 80 HG23 -0.66 0.00 -0.18 -0.04 0.95 0.07 2dxfB1 LEU 81 H -0.15 0.54 0.33 -0.55 8.37 8.54 2dxfB1 LEU 81 HA -0.11 0.32 1.01 -0.75 4.35 4.81 2dxfB1 LEU 81 HB2 -0.24 -0.08 0.05 -0.04 1.64 1.34 2dxfB1 LEU 81 HB3 -0.19 0.02 -0.08 -0.04 1.64 1.34 2dxfB1 LEU 81 HG -0.32 -0.03 -0.25 -0.04 1.64 1.00 2dxfB1 LEU 81 HD13 -1.18 -0.00 -0.11 -0.04 0.93 -0.40 2dxfB1 LEU 81 HD23 -0.13 0.03 -0.22 -0.04 0.89 0.53 2dxfB1 GLU 82 H -0.08 0.77 0.43 -0.55 8.60 9.17 2dxfB1 GLU 82 HA -0.08 0.33 1.24 -0.75 4.29 5.03 2dxfB1 GLU 82 HB2 -0.08 -0.03 -0.04 -0.04 2.09 1.90 2dxfB1 GLU 82 HB3 -0.09 -0.01 0.14 -0.04 1.99 1.99 2dxfB1 GLU 82 HG2 -0.09 -0.06 -0.13 -0.04 2.34 2.03 2dxfB1 GLU 82 HG3 -0.08 0.05 -0.05 -0.04 2.34 2.22 2dxfB1 GLY 83 H -0.08 0.57 0.40 -0.55 8.43 8.77 2dxfB1 GLY 83 HA2 -0.10 0.07 0.37 -0.51 4.01 3.84 2dxfB1 GLY 83 HA3 -0.08 0.17 0.51 -0.51 4.01 4.10 2dxfB1 ARG 84 H -0.11 0.22 0.10 -0.55 8.46 8.12 2dxfB1 ARG 84 HA -0.21 0.03 0.24 -0.75 4.34 3.63 2dxfB1 ARG 84 HB2 -0.13 0.02 0.09 -0.04 1.90 1.84 2dxfB1 ARG 84 HB3 -0.06 0.06 0.11 -0.04 1.80 1.87 2dxfB1 ARG 84 HG2 0.09 0.02 -0.24 -0.04 1.67 1.50 2dxfB1 ARG 84 HG3 -0.26 -0.06 -0.03 -0.04 1.67 1.29 2dxfB1 ARG 84 HD2 -0.05 0.01 0.00 -0.04 3.22 3.13 2dxfB1 ARG 84 HD3 0.00 0.04 -0.02 -0.04 3.22 3.21 2dxfB1 TYR 85 H -0.36 0.80 0.40 -0.55 8.29 8.58 2dxfB1 TYR 85 HA -0.02 0.01 0.41 -0.75 4.56 4.20 2dxfB1 TYR 85 HB2 -0.02 0.16 -0.16 -0.04 3.06 2.99 2dxfB1 TYR 85 HB3 -0.02 -0.12 0.21 -0.04 2.98 3.01 2dxfB1 TYR 85 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.07 2dxfB1 TYR 85 HE2 -0.01 0.02 0.02 -0.04 6.85 6.84 2dxfB1 ALA 86 H -0.02 0.40 -0.26 -0.55 8.40 7.98 2dxfB1 ALA 86 HA 0.00 0.11 0.11 -0.75 4.34 3.80 2dxfB1 ALA 86 HB3 -0.05 -0.02 -0.17 -0.04 1.41 1.12 2dxfB1 VAL 87 H 0.02 0.06 -0.34 -0.55 8.24 7.43 2dxfB1 VAL 87 HA -0.01 0.07 0.25 -0.75 4.13 3.68 2dxfB1 VAL 87 HB 0.04 -0.05 -0.02 -0.04 2.12 2.05 2dxfB1 VAL 87 HG13 0.01 -0.02 -0.42 -0.04 0.97 0.50 2dxfB1 VAL 87 HG23 0.01 -0.03 -0.14 -0.04 0.95 0.74 2dxfB1 GLU 88 H 0.05 0.10 -0.10 -0.55 8.60 8.11 2dxfB1 GLU 88 HA 0.01 0.09 0.41 -0.75 4.29 4.04 2dxfB1 GLU 88 HB2 -0.02 0.03 0.05 -0.04 2.09 2.11 2dxfB1 GLU 88 HB3 -0.00 -0.05 0.10 -0.04 1.99 1.99 2dxfB1 GLU 88 HG2 0.07 0.10 0.14 -0.04 2.34 2.61 2dxfB1 GLU 88 HG3 -0.00 0.07 -0.12 -0.04 2.34 2.25 2dxfB1 VAL 89 H 0.04 0.48 -0.23 -0.55 8.24 7.98 2dxfB1 VAL 89 HA 0.02 0.04 0.38 -0.75 4.13 3.81 2dxfB1 VAL 89 HB 0.03 0.01 -0.01 -0.04 2.12 2.12 2dxfB1 VAL 89 HG13 0.04 -0.00 -0.18 -0.04 0.97 0.79 2dxfB1 VAL 89 HG23 0.06 0.05 -0.03 -0.04 0.95 0.98 2dxfB1 VAL 90 H 0.01 0.72 -0.05 -0.55 8.24 8.37 2dxfB1 VAL 90 HA 0.14 0.03 0.37 -0.75 4.13 3.92 2dxfB1 VAL 90 HB -0.05 0.09 0.06 -0.04 2.12 2.19 2dxfB1 VAL 90 HG13 -0.04 -0.02 -0.13 -0.04 0.97 0.75 2dxfB1 VAL 90 HG23 -0.14 0.00 -0.04 -0.04 0.95 0.73 2dxfB1 ARG 91 H 0.01 0.42 -0.34 -0.55 8.46 8.00 2dxfB1 ARG 91 HA 0.01 0.01 0.37 -0.75 4.34 3.98 2dxfB1 ARG 91 HB2 0.00 0.12 0.17 -0.04 1.90 2.15 2dxfB1 ARG 91 HB3 0.00 -0.06 -0.02 -0.04 1.80 1.68 2dxfB1 ARG 91 HG2 -0.02 -0.05 -0.03 -0.04 1.67 1.54 2dxfB1 ARG 91 HG3 -0.00 -0.02 -0.04 -0.04 1.67 1.57 2dxfB1 ARG 91 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.10 2dxfB1 ARG 91 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.17 2dxfB1 LYS 92 H 0.02 0.50 -0.17 -0.55 8.42 8.22 2dxfB1 LYS 92 HA 0.00 -0.02 0.41 -0.75 4.32 3.95 2dxfB1 LYS 92 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 2dxfB1 LYS 92 HB3 0.01 0.16 0.17 -0.04 1.79 2.09 2dxfB1 LYS 92 HG2 -0.01 0.03 -0.24 -0.04 1.46 1.21 2dxfB1 LYS 92 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.37 2dxfB1 LYS 92 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.63 2dxfB1 LYS 92 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 2dxfB1 LYS 92 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2dxfB1 LYS 92 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.88 2dxfB1 MET 93 H 0.05 0.49 -0.18 -0.55 8.47 8.28 2dxfB1 MET 93 HA -0.01 0.05 0.40 -0.75 4.52 4.21 2dxfB1 MET 93 HB2 0.17 0.07 0.13 -0.04 2.15 2.48 2dxfB1 MET 93 HB3 0.03 -0.07 0.00 -0.04 2.03 1.95 2dxfB1 MET 93 HG2 0.02 -0.01 -0.01 -0.04 2.63 2.59 2dxfB1 MET 93 HG3 0.06 0.22 0.01 -0.04 2.56 2.81 2dxfB1 MET 93 HE3 -0.07 0.04 -0.16 -0.04 2.10 1.87 2dxfB1 ALA 94 H 0.05 0.49 -0.30 -0.55 8.40 8.09 2dxfB1 ALA 94 HA 0.03 -0.12 0.46 -0.75 4.34 3.96 2dxfB1 ALA 94 HB3 0.04 0.04 0.06 -0.04 1.41 1.52 2dxfB1 GLY 95 H 0.00 0.39 -0.14 -0.55 8.43 8.14 2dxfB1 GLY 95 HA2 -0.02 0.04 0.31 -0.51 4.01 3.83 2dxfB1 GLY 95 HA3 -0.02 0.02 0.66 -0.51 4.01 4.15 2dxfB1 ALA 96 H -0.02 0.02 0.08 -0.55 8.40 7.95 2dxfB1 ALA 96 HA -0.01 -0.00 0.32 -0.75 4.34 3.89 2dxfB1 ALA 96 HB3 -0.01 0.01 -0.13 -0.04 1.41 1.23 2dxfB1 THR 97 H -0.01 0.06 0.11 -0.55 8.28 7.90 2dxfB1 THR 97 HA 0.00 0.14 0.31 -0.75 4.39 4.09 2dxfB1 THR 97 HB -0.03 -0.08 0.08 -0.04 4.32 4.25 2dxfB1 THR 97 HG23 -0.05 0.00 -0.07 -0.04 1.22 1.06 2dxfB1 ASP 98 H -0.03 0.02 -0.22 -0.55 8.40 7.63 2dxfB1 ASP 98 HA -0.04 0.21 0.65 -0.75 4.63 4.70 2dxfB1 ASP 98 HB2 -0.05 -0.01 0.04 -0.04 2.71 2.65 2dxfB1 ASP 98 HB3 -0.03 -0.07 0.10 -0.04 2.70 2.66 2dxfB1 PRO 99 HA -0.01 0.03 0.20 -0.51 4.44 4.15 2dxfB1 PRO 99 HB2 0.00 0.31 -0.52 -0.04 2.28 2.03 2dxfB1 PRO 99 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 2dxfB1 PRO 99 HG2 -0.02 0.03 -0.11 -0.04 2.03 1.89 2dxfB1 PRO 99 HG3 -0.01 0.15 0.01 -0.04 2.03 2.14 2dxfB1 PRO 99 HD2 -0.04 -0.02 0.15 -0.04 3.68 3.73 2dxfB1 PRO 99 HD3 -0.01 0.26 0.16 -0.04 3.65 4.02 2dxfB1 LYS 100 H -0.02 0.03 -0.42 -0.55 8.42 7.46 2dxfB1 LYS 100 HA -0.01 0.17 0.41 -0.75 4.32 4.14 2dxfB1 LYS 100 HB2 -0.01 0.00 0.07 -0.04 1.87 1.88 2dxfB1 LYS 100 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 2dxfB1 LYS 100 HG2 -0.02 -0.11 -0.08 -0.04 1.46 1.21 2dxfB1 LYS 100 HG3 -0.02 0.05 -0.36 -0.04 1.46 1.09 2dxfB1 LYS 100 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 2dxfB1 LYS 100 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 2dxfB1 LYS 100 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.88 2dxfB1 LYS 100 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.84 2dxfB1 ASP 101 H -0.02 0.40 -0.30 -0.55 8.40 7.94 2dxfB1 ASP 101 HA -0.02 0.15 0.65 -0.75 4.63 4.66 2dxfB1 ASP 101 HB2 -0.02 0.02 -0.01 -0.04 2.71 2.66 2dxfB1 ASP 101 HB3 -0.01 -0.06 0.06 -0.04 2.70 2.65 2dxfB1 ALA 102 H -0.02 0.26 -0.35 -0.55 8.40 7.74 2dxfB1 ALA 102 HA -0.02 -0.20 0.51 -0.75 4.34 3.88 2dxfB1 ALA 102 HB3 -0.03 0.09 -0.10 -0.04 1.41 1.34 2dxfB1 ALA 103 H -0.03 -0.03 0.19 -0.55 8.40 7.98 2dxfB1 ALA 103 HA -0.03 0.19 0.48 -0.75 4.34 4.23 2dxfB1 ALA 103 HB3 -0.03 0.00 0.10 -0.04 1.41 1.44 2dxfB1 PRO 104 HA -0.07 0.08 0.30 -0.51 4.44 4.25 2dxfB1 PRO 104 HB2 -0.03 -0.03 0.06 -0.04 2.28 2.24 2dxfB1 PRO 104 HB3 -0.04 0.03 0.06 -0.04 2.02 2.04 2dxfB1 PRO 104 HG2 -0.02 -0.01 0.09 -0.04 2.03 2.04 2dxfB1 PRO 104 HG3 -0.03 0.16 0.08 -0.04 2.03 2.20 2dxfB1 PRO 104 HD2 -0.03 0.03 0.21 -0.04 3.68 3.85 2dxfB1 PRO 104 HD3 -0.03 0.22 0.23 -0.04 3.65 4.03 2dxfB1 GLY 105 H -0.11 0.17 0.07 -0.55 8.43 8.01 2dxfB1 GLY 105 HA2 -0.09 -0.03 0.33 -0.51 4.01 3.71 2dxfB1 GLY 105 HA3 -0.07 0.18 0.82 -0.51 4.01 4.43 2dxfB1 THR 106 H -0.09 0.49 -0.20 -0.55 8.28 7.92 2dxfB1 THR 106 HA -0.10 0.22 0.66 -0.75 4.39 4.41 2dxfB1 THR 106 HB -0.06 0.13 -0.34 -0.04 4.32 4.02 2dxfB1 THR 106 HG23 -0.04 -0.00 -0.03 -0.04 1.22 1.10 2dxfB1 ILE 107 H -0.11 0.71 0.29 -0.55 8.25 8.59 2dxfB1 ILE 107 HA -0.45 0.04 0.39 -0.75 4.18 3.40 2dxfB1 ILE 107 HB -0.03 0.06 0.19 -0.04 1.89 2.06 2dxfB1 ILE 107 HG12 -0.19 -0.03 0.00 -0.04 1.49 1.24 2dxfB1 ILE 107 HG13 -0.17 0.12 0.03 -0.04 1.21 1.15 2dxfB1 ILE 107 HG23 0.09 -0.02 -0.16 -0.04 0.93 0.81 2dxfB1 ILE 107 HD13 -0.21 -0.02 -0.09 -0.04 0.88 0.52 2dxfB1 ARG 108 H -0.05 0.69 0.12 -0.55 8.46 8.67 2dxfB1 ARG 108 HA 0.02 -0.05 0.43 -0.75 4.34 3.98 2dxfB1 ARG 108 HB2 -0.02 0.07 0.08 -0.04 1.90 1.99 2dxfB1 ARG 108 HB3 -0.00 -0.06 -0.03 -0.04 1.80 1.66 2dxfB1 ARG 108 HG2 0.04 0.01 0.04 -0.04 1.67 1.73 2dxfB1 ARG 108 HG3 0.03 -0.12 0.07 -0.04 1.67 1.61 2dxfB1 ARG 108 HD2 0.01 0.09 -0.42 -0.04 3.22 2.86 2dxfB1 ARG 108 HD3 0.02 0.12 -0.14 -0.04 3.22 3.17 2dxfB1 GLY 109 H -0.09 0.03 -0.46 -0.55 8.43 7.37 2dxfB1 GLY 109 HA2 -0.05 0.27 0.22 -0.51 4.01 3.94 2dxfB1 GLY 109 HA3 -0.08 0.15 -0.14 -0.51 4.01 3.44 2dxfB1 ASP 110 H -0.27 0.44 -0.26 -0.55 8.40 7.76 2dxfB1 ASP 110 HA -0.10 0.12 0.70 -0.75 4.63 4.60 2dxfB1 ASP 110 HB2 -0.87 0.07 0.04 -0.04 2.71 1.90 2dxfB1 ASP 110 HB3 -0.30 -0.05 -0.01 -0.04 2.70 2.30 2dxfB1 PHE 111 H -0.15 0.42 -0.08 -0.55 8.34 7.98 2dxfB1 PHE 111 HA -0.01 0.21 0.97 -0.75 4.62 5.04 2dxfB1 PHE 111 HB2 -0.01 0.06 -0.01 -0.04 3.15 3.15 2dxfB1 PHE 111 HB3 -0.01 -0.10 0.02 -0.04 3.06 2.92 2dxfB1 PHE 111 HD2 -0.02 0.08 -0.25 -0.04 7.28 7.05 2dxfB1 PHE 111 HE2 -0.05 -0.02 -0.13 -0.04 7.38 7.13 2dxfB1 PHE 111 HZ -0.05 -0.02 -0.10 -0.04 7.32 7.11 2dxfB1 GLY 112 H 0.06 0.57 0.04 -0.55 8.43 8.55 2dxfB1 GLY 112 HA2 0.06 0.06 0.87 -0.51 4.01 4.49 2dxfB1 GLY 112 HA3 0.05 -0.03 0.27 -0.51 4.01 3.79 2dxfB1 LEU 113 H 0.01 0.11 0.06 -0.55 8.37 8.01 2dxfB1 LEU 113 HA -0.01 0.04 0.33 -0.75 4.35 3.96 2dxfB1 LEU 113 HB2 0.01 0.28 -0.13 -0.04 1.64 1.75 2dxfB1 LEU 113 HB3 0.01 -0.12 -0.05 -0.04 1.64 1.43 2dxfB1 LEU 113 HG -0.01 -0.06 -0.29 -0.04 1.64 1.24 2dxfB1 LEU 113 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 2dxfB1 LEU 113 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 2dxfB1 GLU 114 H -0.01 0.11 0.13 -0.55 8.60 8.29 2dxfB1 GLU 114 HA -0.02 0.07 0.50 -0.75 4.29 4.08 2dxfB1 GLU 114 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.10 2dxfB1 GLU 114 HB3 -0.02 0.05 0.06 -0.04 1.99 2.04 2dxfB1 GLU 114 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.36 2dxfB1 GLU 114 HG3 -0.01 0.02 0.04 -0.04 2.34 2.34 2dxfB1 VAL 115 H -0.04 0.20 0.28 -0.55 8.24 8.12 2dxfB1 VAL 115 HA -0.12 0.06 1.03 -0.75 4.13 4.35 2dxfB1 VAL 115 HB -0.11 0.14 0.18 -0.04 2.12 2.29 2dxfB1 VAL 115 HG13 -0.07 0.05 -0.13 -0.04 0.97 0.77 2dxfB1 VAL 115 HG23 -0.05 0.01 -0.04 -0.04 0.95 0.82 2dxfB1 SER 116 H -0.16 0.33 0.23 -0.55 8.46 8.31 2dxfB1 SER 116 HA -0.05 0.21 0.78 -0.75 4.49 4.68 2dxfB1 SER 116 HB2 -0.04 -0.03 0.24 -0.04 3.95 4.08 2dxfB1 SER 116 HB3 -0.07 0.08 0.07 -0.04 3.93 3.97 2dxfB1 ASP 117 H -0.03 0.14 0.18 -0.55 8.40 8.14 2dxfB1 ASP 117 HA -0.01 0.15 0.53 -0.75 4.63 4.55 2dxfB1 ASP 117 HB2 0.01 -0.03 0.11 -0.04 2.71 2.76 2dxfB1 ASP 117 HB3 0.02 -0.02 0.10 -0.04 2.70 2.76 2dxfB1 ALA 118 H -0.11 -0.05 -0.19 -0.55 8.40 7.50 2dxfB1 ALA 118 HA -0.07 0.20 0.72 -0.75 4.34 4.43 2dxfB1 ALA 118 HB3 -0.13 0.01 -0.19 -0.04 1.41 1.05 2dxfB1 ILE 119 H -0.18 0.17 -0.00 -0.55 8.25 7.69 2dxfB1 ILE 119 HA -0.15 0.14 0.58 -0.75 4.18 4.00 2dxfB1 ILE 119 HB -0.17 -0.02 0.15 -0.04 1.89 1.81 2dxfB1 ILE 119 HG12 -0.18 -0.06 -0.01 -0.04 1.49 1.19 2dxfB1 ILE 119 HG13 -0.17 -0.00 -0.02 -0.04 1.21 0.98 2dxfB1 ILE 119 HG23 -0.09 0.03 -0.08 -0.04 0.93 0.75 2dxfB1 ILE 119 HD13 -0.09 0.02 -0.13 -0.04 0.88 0.64 2dxfB1 CYS 120 H -0.29 0.22 0.13 -0.55 8.50 8.02 2dxfB1 CYS 120 HA -0.63 -0.08 0.34 -0.75 4.58 3.45 2dxfB1 CYS 120 HB2 -0.15 0.34 0.25 -0.04 2.97 3.38 2dxfB1 CYS 120 HB3 -0.12 -0.10 0.05 -0.04 2.97 2.75 2dxfB1 ASN 121 H 0.22 0.03 0.13 -0.55 8.53 8.37 2dxfB1 ASN 121 HA 0.05 0.21 0.92 -0.75 4.76 5.18 2dxfB1 ASN 121 HB2 0.05 0.03 0.26 -0.04 2.88 3.17 2dxfB1 ASN 121 HB3 0.01 0.14 -0.04 -0.04 2.79 2.86 2dxfB1 ASN 121 HD21 0.08 -0.15 0.07 -0.04 7.03 7.00 2dxfB1 ASN 121 HD22 0.02 0.31 0.17 -0.04 7.74 8.21 2dxfB1 VAL 122 H 0.15 0.03 -0.07 -0.55 8.24 7.81 2dxfB1 VAL 122 HA 0.12 -0.12 0.36 -0.75 4.13 3.74 2dxfB1 VAL 122 HB 0.12 0.20 -0.05 -0.04 2.12 2.34 2dxfB1 VAL 122 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.93 2dxfB1 VAL 122 HG23 0.13 0.00 -0.37 -0.04 0.95 0.67 2dxfB1 ILE 123 H 0.12 0.80 0.37 -0.55 8.25 8.99 2dxfB1 ILE 123 HA 0.10 0.08 1.05 -0.75 4.18 4.66 2dxfB1 ILE 123 HB 0.13 0.02 0.14 -0.04 1.89 2.14 2dxfB1 ILE 123 HG12 0.11 0.00 0.00 -0.04 1.49 1.56 2dxfB1 ILE 123 HG13 0.10 0.01 -0.39 -0.04 1.21 0.89 2dxfB1 ILE 123 HG23 0.14 -0.04 -0.17 -0.04 0.93 0.81 2dxfB1 ILE 123 HD13 0.19 -0.00 -0.11 -0.04 0.88 0.91 2dxfB1 HIS 124 H 0.15 0.43 0.41 -0.55 8.41 8.86 2dxfB1 HIS 124 HA 0.13 0.20 0.84 -0.75 4.63 5.05 2dxfB1 HIS 124 HB2 0.17 0.03 0.01 -0.04 3.26 3.42 2dxfB1 HIS 124 HB3 0.02 -0.11 0.14 -0.04 3.20 3.21 2dxfB1 HIS 124 HD2 0.04 -0.03 -0.39 -0.04 6.97 6.55 2dxfB1 HIS 124 HE1 0.16 -0.03 -0.08 -0.04 7.75 7.75 2dxfB1 ALA 125 H -0.54 0.30 0.12 -0.55 8.40 7.74 2dxfB1 ALA 125 HA -0.16 0.24 0.85 -0.75 4.34 4.51 2dxfB1 ALA 125 HB3 -0.06 0.02 -0.11 -0.04 1.41 1.22 2dxfB1 SER 126 H -0.06 0.30 0.19 -0.55 8.46 8.35 2dxfB1 SER 126 HA 0.09 0.01 0.40 -0.75 4.49 4.24 2dxfB1 SER 126 HB2 0.02 -0.00 0.15 -0.04 3.95 4.07 2dxfB1 SER 126 HB3 0.07 -0.08 0.06 -0.04 3.93 3.94 2dxfB1 ASP 127 H 0.07 0.06 0.22 -0.55 8.40 8.20 2dxfB1 ASP 127 HA 0.02 0.24 0.59 -0.75 4.63 4.72 2dxfB1 ASP 127 HB2 0.07 -0.10 0.12 -0.04 2.71 2.76 2dxfB1 ASP 127 HB3 0.05 0.02 0.09 -0.04 2.70 2.81 2dxfB1 SER 128 H 0.04 0.07 0.03 -0.55 8.46 8.06 2dxfB1 SER 128 HA 0.02 0.24 0.55 -0.75 4.49 4.55 2dxfB1 SER 128 HB2 0.02 -0.04 0.18 -0.04 3.95 4.08 2dxfB1 SER 128 HB3 0.03 0.26 -0.15 -0.04 3.93 4.03 2dxfB1 LYS 129 H 0.03 0.26 0.17 -0.55 8.42 8.33 2dxfB1 LYS 129 HA 0.02 0.12 0.49 -0.75 4.32 4.20 2dxfB1 LYS 129 HB2 0.02 0.01 0.15 -0.04 1.87 2.01 2dxfB1 LYS 129 HB3 0.02 0.10 0.08 -0.04 1.79 1.94 2dxfB1 LYS 129 HG2 0.03 -0.02 0.07 -0.04 1.46 1.50 2dxfB1 LYS 129 HG3 0.04 -0.04 0.11 -0.04 1.46 1.52 2dxfB1 LYS 129 HD2 0.06 0.03 0.04 -0.04 1.69 1.77 2dxfB1 LYS 129 HD3 0.03 0.02 0.05 -0.04 1.68 1.75 2dxfB1 LYS 129 HE2 0.01 -0.02 0.04 -0.04 2.99 2.97 2dxfB1 LYS 129 HE3 0.01 -0.02 0.04 -0.04 2.99 2.97 2dxfB1 GLU 130 H 0.02 0.08 -0.10 -0.55 8.60 8.07 2dxfB1 GLU 130 HA 0.02 0.16 0.46 -0.75 4.29 4.17 2dxfB1 GLU 130 HB2 0.02 0.05 0.10 -0.04 2.09 2.21 2dxfB1 GLU 130 HB3 0.02 -0.05 0.07 -0.04 1.99 1.99 2dxfB1 GLU 130 HG2 0.02 0.01 -0.17 -0.04 2.34 2.15 2dxfB1 GLU 130 HG3 0.01 0.04 0.04 -0.04 2.34 2.40 2dxfB1 SER 131 H 0.04 0.01 -0.21 -0.55 8.46 7.75 2dxfB1 SER 131 HA 0.05 0.14 0.47 -0.75 4.49 4.40 2dxfB1 SER 131 HB2 0.06 -0.21 0.19 -0.04 3.95 3.96 2dxfB1 SER 131 HB3 0.09 0.06 0.09 -0.04 3.93 4.13 2dxfB1 ALA 132 H 0.05 0.59 -0.11 -0.55 8.40 8.38 2dxfB1 ALA 132 HA 0.09 -0.07 0.48 -0.75 4.34 4.08 2dxfB1 ALA 132 HB3 0.03 0.05 0.23 -0.04 1.41 1.67 2dxfB1 GLU 133 H 0.03 0.52 -0.12 -0.55 8.60 8.49 2dxfB1 GLU 133 HA 0.03 0.04 0.39 -0.75 4.29 3.99 2dxfB1 GLU 133 HB2 0.02 0.04 0.17 -0.04 2.09 2.27 2dxfB1 GLU 133 HB3 0.02 0.07 0.17 -0.04 1.99 2.21 2dxfB1 GLU 133 HG2 0.02 0.01 -0.16 -0.04 2.34 2.16 2dxfB1 GLU 133 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 2dxfB1 ARG 134 H 0.05 0.39 -0.17 -0.55 8.46 8.17 2dxfB1 ARG 134 HA 0.03 0.05 0.42 -0.75 4.34 4.08 2dxfB1 ARG 134 HB2 0.03 0.03 0.15 -0.04 1.90 2.06 2dxfB1 ARG 134 HB3 0.05 0.03 0.18 -0.04 1.80 2.03 2dxfB1 ARG 134 HG2 0.03 0.01 -0.15 -0.04 1.67 1.52 2dxfB1 ARG 134 HG3 0.01 -0.01 0.04 -0.04 1.67 1.67 2dxfB1 ARG 134 HD2 0.00 0.00 -0.01 -0.04 3.22 3.18 2dxfB1 ARG 134 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 2dxfB1 GLU 135 H 0.11 0.66 -0.02 -0.55 8.60 8.81 2dxfB1 GLU 135 HA 0.21 0.04 0.43 -0.75 4.29 4.22 2dxfB1 GLU 135 HB2 0.22 -0.01 0.12 -0.04 2.09 2.38 2dxfB1 GLU 135 HB3 0.37 -0.04 -0.01 -0.04 1.99 2.26 2dxfB1 GLU 135 HG2 0.22 0.03 0.05 -0.04 2.34 2.60 2dxfB1 GLU 135 HG3 0.14 0.20 0.16 -0.04 2.34 2.80 2dxfB1 ILE 136 H 0.13 0.67 -0.10 -0.55 8.25 8.39 2dxfB1 ILE 136 HA 0.27 -0.03 0.33 -0.75 4.18 4.00 2dxfB1 ILE 136 HB 0.06 0.12 0.08 -0.04 1.89 2.11 2dxfB1 ILE 136 HG12 0.02 -0.06 -0.15 -0.04 1.49 1.25 2dxfB1 ILE 136 HG13 0.07 0.11 0.01 -0.04 1.21 1.36 2dxfB1 ILE 136 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.70 2dxfB1 ILE 136 HD13 -0.03 -0.04 -0.33 -0.04 0.88 0.45 2dxfB1 SER 137 H 0.09 0.38 -0.33 -0.55 8.46 8.05 2dxfB1 SER 137 HA 0.07 0.15 0.40 -0.75 4.49 4.36 2dxfB1 SER 137 HB2 0.03 0.14 0.12 -0.04 3.95 4.20 2dxfB1 SER 137 HB3 0.02 -0.07 0.02 -0.04 3.93 3.86 2dxfB1 LEU 138 H 0.04 0.30 -0.21 -0.55 8.37 7.95 2dxfB1 LEU 138 HA -0.15 0.01 0.40 -0.75 4.35 3.85 2dxfB1 LEU 138 HB2 -0.14 0.11 0.15 -0.04 1.64 1.72 2dxfB1 LEU 138 HB3 -0.71 -0.07 -0.07 -0.04 1.64 0.75 2dxfB1 LEU 138 HG -0.15 -0.06 -0.01 -0.04 1.64 1.37 2dxfB1 LEU 138 HD13 -0.02 0.08 -0.03 -0.04 0.93 0.91 2dxfB1 LEU 138 HD23 -0.04 -0.01 -0.16 -0.04 0.89 0.64 2dxfB1 PHE 139 H 0.19 0.32 -0.31 -0.55 8.34 7.99 2dxfB1 PHE 139 HA -0.15 0.17 0.94 -0.75 4.62 4.83 2dxfB1 PHE 139 HB2 0.06 0.05 -0.03 -0.04 3.15 3.18 2dxfB1 PHE 139 HB3 -0.37 -0.07 -0.04 -0.04 3.06 2.54 2dxfB1 PHE 139 HD2 -0.08 0.17 -0.05 -0.04 7.28 7.28 2dxfB1 PHE 139 HE2 -0.23 -0.05 -0.09 -0.04 7.38 6.96 2dxfB1 PHE 139 HZ -0.52 -0.02 -0.11 -0.04 7.32 6.63 2dxfB1 PHE 140 H 0.26 0.63 0.03 -0.55 8.34 8.70 2dxfB1 PHE 140 HA 0.03 0.15 1.06 -0.75 4.62 5.11 2dxfB1 PHE 140 HB2 0.02 0.07 -0.06 -0.04 3.15 3.14 2dxfB1 PHE 140 HB3 -0.02 0.05 -0.19 -0.04 3.06 2.86 2dxfB1 PHE 140 HD2 0.04 0.04 -0.14 -0.04 7.28 7.18 2dxfB1 PHE 140 HE2 -0.00 -0.06 -0.26 -0.04 7.38 7.02 2dxfB1 PHE 140 HZ -0.01 0.15 -0.48 -0.04 7.32 6.94 2dxfB1 LYS 141 H 0.10 0.11 0.12 -0.55 8.42 8.20 2dxfB1 LYS 141 HA 0.04 0.24 0.69 -0.75 4.32 4.53 2dxfB1 LYS 141 HB2 0.03 -0.04 0.10 -0.04 1.87 1.91 2dxfB1 LYS 141 HB3 0.01 -0.07 0.08 -0.04 1.79 1.77 2dxfB1 LYS 141 HG2 0.00 0.06 0.00 -0.04 1.46 1.48 2dxfB1 LYS 141 HG3 -0.00 0.05 -0.10 -0.04 1.46 1.37 2dxfB1 LYS 141 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2dxfB1 LYS 141 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 2dxfB1 LYS 141 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.94 2dxfB1 LYS 141 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2dxfB1 PRO 142 HA -0.04 0.10 0.37 -0.51 4.44 4.36 2dxfB1 PRO 142 HB2 -0.01 0.01 0.04 -0.04 2.28 2.27 2dxfB1 PRO 142 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 2dxfB1 PRO 142 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 2dxfB1 PRO 142 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 2dxfB1 PRO 142 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 2dxfB1 PRO 142 HD3 0.02 0.23 0.23 -0.04 3.65 4.09 2dxfB1 GLU 143 H -0.01 0.05 -0.40 -0.55 8.60 7.69 2dxfB1 GLU 143 HA -0.05 0.12 0.40 -0.75 4.29 4.01 2dxfB1 GLU 143 HB2 0.01 -0.03 -0.01 -0.04 2.09 2.01 2dxfB1 GLU 143 HB3 0.02 0.03 0.05 -0.04 1.99 2.06 2dxfB1 GLU 143 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 2dxfB1 GLU 143 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2dxfB1 GLU 144 H -0.06 0.55 -0.40 -0.55 8.60 8.15 2dxfB1 GLU 144 HA -0.15 0.15 0.76 -0.75 4.29 4.30 2dxfB1 GLU 144 HB2 0.23 0.06 0.07 -0.04 2.09 2.41 2dxfB1 GLU 144 HB3 0.25 -0.04 0.16 -0.04 1.99 2.33 2dxfB1 GLU 144 HG2 0.09 0.04 -0.02 -0.04 2.34 2.41 2dxfB1 GLU 144 HG3 0.05 -0.11 -0.09 -0.04 2.34 2.14 2dxfB1 LEU 145 H -0.38 0.42 -0.24 -0.55 8.37 7.63 2dxfB1 LEU 145 HA -0.38 0.31 0.97 -0.75 4.35 4.50 2dxfB1 LEU 145 HB2 -0.17 0.05 0.07 -0.04 1.64 1.55 2dxfB1 LEU 145 HB3 -0.17 -0.04 -0.06 -0.04 1.64 1.33 2dxfB1 LEU 145 HG -0.10 0.04 -0.29 -0.04 1.64 1.25 2dxfB1 LEU 145 HD13 -0.09 -0.02 -0.18 -0.04 0.93 0.60 2dxfB1 LEU 145 HD23 -0.46 0.03 -0.23 -0.04 0.89 0.19 2dxfB1 PHE 146 H 0.01 0.66 0.33 -0.55 8.34 8.79 2dxfB1 PHE 146 HA 0.06 0.22 1.11 -0.75 4.62 5.26 2dxfB1 PHE 146 HB2 0.21 -0.01 -0.04 -0.04 3.15 3.27 2dxfB1 PHE 146 HB3 0.13 -0.03 -0.03 -0.04 3.06 3.09 2dxfB1 PHE 146 HD2 0.04 0.02 -0.08 -0.04 7.28 7.22 2dxfB1 PHE 146 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 2dxfB1 PHE 146 HZ 0.04 -0.04 -0.00 -0.04 7.32 7.28 2dxfB1 GLU 147 H 0.25 0.23 0.13 -0.55 8.60 8.67 2dxfB1 GLU 147 HA 0.04 0.13 0.84 -0.75 4.29 4.55 2dxfB1 GLU 147 HB2 0.05 0.01 -0.02 -0.04 2.09 2.09 2dxfB1 GLU 147 HB3 0.09 -0.00 0.17 -0.04 1.99 2.20 2dxfB1 GLU 147 HG2 0.03 -0.00 -0.18 -0.04 2.34 2.15 2dxfB1 GLU 147 HG3 -0.00 0.00 -0.00 -0.04 2.34 2.30 2dxfB1 TYR 148 H -0.20 0.32 0.13 -0.55 8.29 7.99 2dxfB1 TYR 148 HA 0.04 0.13 0.60 -0.75 4.56 4.58 2dxfB1 TYR 148 HB2 0.02 0.05 0.06 -0.04 3.06 3.15 2dxfB1 TYR 148 HB3 0.04 0.03 -0.27 -0.04 2.98 2.74 2dxfB1 TYR 148 HD2 0.07 0.07 -0.38 -0.04 7.15 6.87 2dxfB1 TYR 148 HE2 0.06 0.04 -0.07 -0.04 6.85 6.83 2dxfB1 PRO 149 HA -0.03 0.07 0.77 -0.51 4.44 4.74 2dxfB1 PRO 149 HB2 0.13 0.10 -0.02 -0.04 2.28 2.45 2dxfB1 PRO 149 HB3 0.09 0.00 0.05 -0.04 2.02 2.11 2dxfB1 PRO 149 HG2 0.14 0.03 0.10 -0.04 2.03 2.26 2dxfB1 PRO 149 HG3 0.10 0.04 0.06 -0.04 2.03 2.19 2dxfB1 PRO 149 HD2 0.21 0.11 0.21 -0.04 3.68 4.17 2dxfB1 PRO 149 HD3 0.11 0.13 0.13 -0.04 3.65 3.98 2dxfB1 ARG 150 H -0.01 0.09 0.21 -0.55 8.46 8.20 2dxfB1 ARG 150 HA 0.15 0.18 0.70 -0.75 4.34 4.61 2dxfB1 ARG 150 HB2 -0.02 0.00 0.13 -0.04 1.90 1.97 2dxfB1 ARG 150 HB3 0.05 -0.05 0.05 -0.04 1.80 1.81 2dxfB1 ARG 150 HG2 -0.00 0.04 -0.05 -0.04 1.67 1.62 2dxfB1 ARG 150 HG3 -0.01 0.07 -0.00 -0.04 1.67 1.68 2dxfB1 ARG 150 HD2 0.14 -0.04 0.11 -0.04 3.22 3.39 2dxfB1 ARG 150 HD3 0.15 0.01 0.04 -0.04 3.22 3.39 2dxfB1 ALA 151 H 0.11 0.18 0.13 -0.55 8.40 8.27 2dxfB1 ALA 151 HA 0.19 0.10 0.31 -0.75 4.34 4.19 2dxfB1 ALA 151 HB3 0.12 0.02 0.10 -0.04 1.41 1.61 2dxfB1 ALA 152 H 0.05 0.12 -0.14 -0.55 8.40 7.89 2dxfB1 ALA 152 HA -0.33 0.19 0.71 -0.75 4.34 4.15 2dxfB1 ALA 152 HB3 -0.11 0.03 0.08 -0.04 1.41 1.36 2dxfB1 ASP 153 H 0.08 0.45 -0.35 -0.55 8.40 8.03 2dxfB1 ASP 153 HA 0.14 0.05 0.34 -0.75 4.63 4.40 2dxfB1 ASP 153 HB2 0.13 0.12 0.12 -0.04 2.71 3.04 2dxfB1 ASP 153 HB3 0.09 0.01 -0.01 -0.04 2.70 2.75 2dxfB1 TRP 154 H 0.24 0.20 -0.22 -0.55 7.97 7.65 2dxfB1 TRP 154 HA 0.05 0.05 0.37 -0.75 4.62 4.33 2dxfB1 TRP 154 HB2 0.02 0.02 0.04 -0.04 3.23 3.27 2dxfB1 TRP 154 HB3 0.04 -0.00 0.08 -0.04 3.23 3.31 2dxfB1 TRP 154 HD1 0.06 0.08 0.10 -0.04 7.22 7.41 2dxfB1 TRP 154 HE1 0.05 0.06 0.06 -0.04 10.20 10.33 2dxfB1 TRP 154 HE3 -0.01 0.01 -0.32 -0.04 7.59 7.22 2dxfB1 TRP 154 HZ2 0.06 -0.01 -0.01 -0.04 7.44 7.44 2dxfB1 TRP 154 HZ3 0.01 0.01 -0.04 -0.04 7.13 7.07 2dxfB1 TRP 154 HH2 0.12 -0.01 -0.01 -0.04 7.19 7.25 2dxfB1 PHE 155 H -0.99 0.33 -0.34 -0.55 8.34 6.79 2dxfB1 PHE 155 HA -0.72 0.04 0.40 -0.75 4.62 3.59 2dxfB1 PHE 155 HB2 -1.65 -0.08 0.13 -0.04 3.15 1.50 2dxfB1 PHE 155 HB3 -1.23 0.14 0.11 -0.04 3.06 2.05 2dxfB1 PHE 155 HD2 -1.13 -0.00 -0.13 -0.04 7.28 5.98 2dxfB1 PHE 155 HE2 -0.22 -0.02 -0.01 -0.04 7.38 7.09 2dxfB1 PHE 155 HZ -0.15 -0.02 0.00 -0.04 7.32 7.11 2dxfB1 TYR 156 H -0.01 0.32 -0.25 -0.55 8.29 7.81 2dxfB1 TYR 156 HA -0.08 0.19 0.71 -0.75 4.56 4.63 2dxfB1 TYR 156 HB2 -0.02 0.04 0.05 -0.04 3.06 3.08 2dxfB1 TYR 156 HB3 -0.01 -0.06 0.12 -0.04 2.98 2.99 2dxfB1 TYR 156 HD2 0.01 0.04 -0.00 -0.04 7.15 7.16 2dxfB1 TYR 156 HE2 -0.06 -0.04 -0.06 -0.04 6.85 6.64 2dxfB1 LYS 157 H 0.01 0.31 -0.32 -0.55 8.42 7.87 2dxfB1 LYS 157 HA 0.05 -0.09 0.37 -0.75 4.32 3.90 2dxfB1 LYS 157 HB2 0.04 0.06 0.10 -0.04 1.87 2.04 2dxfB1 LYS 157 HB3 0.04 0.02 0.01 -0.04 1.79 1.82 2dxfB1 LYS 157 HG2 0.13 0.09 0.15 -0.04 1.46 1.78 2dxfB1 LYS 157 HG3 0.11 -0.05 0.06 -0.04 1.46 1.54 2dxfB1 LYS 157 HD2 0.06 -0.01 0.02 -0.04 1.69 1.71 2dxfB1 LYS 157 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.67 2dxfB1 LYS 157 HE2 0.12 0.00 -0.19 -0.04 2.99 2.88 2dxfB1 LYS 157 HE3 0.10 -0.02 -0.04 -0.04 2.99 2.98 2dxfB1 LYS 158 H 0.02 0.01 0.12 -0.55 8.42 8.02 2dxfB1 LYS 158 HA -0.01 0.25 0.60 -0.75 4.32 4.41 2dxfB1 LYS 158 HB2 0.01 -0.04 0.12 -0.04 1.87 1.92 2dxfB1 LYS 158 HB3 0.00 -0.01 0.09 -0.04 1.79 1.83 2dxfB1 LYS 158 HG2 0.02 0.07 -0.02 -0.04 1.46 1.48 2dxfB1 LYS 158 HG3 0.02 0.10 0.04 -0.04 1.46 1.58 2dxfB1 LYS 158 HD2 0.00 -0.05 0.04 -0.04 1.69 1.65 2dxfB1 LYS 158 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2dxfB1 LYS 158 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 2dxfB1 LYS 158 HE3 0.01 0.02 0.02 -0.04 2.99 3.00