============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 2 0.840 9.206 -5.882 20.438 -99.200 -91.000 TRP 10 1.040 24.885 -19.844 19.891 -99.200 -91.000 TRP6 10 1.020 25.981 -17.750 19.821 -99.200 -91.000 HIS 17 0.900 17.137 -11.608 25.540 -99.200 -91.000 TYR 25 0.840 14.629 -13.888 17.316 -99.200 -91.000 TYR 27 0.840 10.063 -13.145 16.785 -99.200 -91.000 TYR 38 0.840 16.720 -10.960 -4.593 -99.200 -91.000 HIS 48 0.900 14.163 -27.484 5.543 -99.200 -91.000 PHE 51 1.000 14.411 -22.200 3.865 -99.200 -91.000 PHE 61 1.000 23.849 -15.497 -13.095 -99.200 -91.000 HIS 72 0.900 28.382 -21.368 2.798 -99.200 -91.000 HIS 75 0.900 23.973 -23.333 8.517 -99.200 -91.000 TYR 85 0.840 16.238 -24.632 12.890 -99.200 -91.000 TYR 94 0.840 12.116 -13.822 -3.926 -99.200 -91.000 TYR 107 0.840 36.704 -13.158 -7.439 -99.200 -91.000 PHE 116 1.000 18.257 -13.253 -11.769 -99.200 -91.000 PHE 157 1.000 21.944 -4.532 5.539 -99.200 -91.000 TYR 172 0.840 41.093 -12.566 2.775 -99.200 -91.000 PHE 195 1.000 35.147 -19.270 12.597 -99.200 -91.000 TYR 198 0.840 42.290 -9.553 12.359 -99.200 -91.000 PHE 205 1.000 33.504 -8.755 14.881 -99.200 -91.000 TRP 215 1.040 22.951 -29.966 5.358 -99.200 -91.000 TRP6 215 1.020 24.759 -28.447 5.167 -99.200 -91.000 HIS 232 0.900 22.987 -15.446 13.297 -99.200 -91.000 TYR 239 0.840 12.833 -7.365 14.104 -99.200 -91.000 PHE 246 1.000 16.352 -0.406 2.452 -99.200 -91.000 TYR 275 0.840 30.522 -0.559 16.473 -99.200 -91.000 PHE 278 1.000 19.151 -5.006 21.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f7oA1 ALA 1 HA -0.03 -0.02 0.22 -0.75 4.34 3.76 3f7oA1 ALA 1 HB3 -0.08 -0.02 0.10 -0.04 1.41 1.37 3f7oA1 TYR 2 H 0.12 0.10 0.11 -0.55 8.29 8.08 3f7oA1 TYR 2 HA -0.18 0.25 0.81 -0.75 4.56 4.69 3f7oA1 TYR 2 HB2 -0.07 -0.07 0.13 -0.04 3.06 3.02 3f7oA1 TYR 2 HB3 -0.12 0.06 -0.05 -0.04 2.98 2.83 3f7oA1 TYR 2 HD2 -0.07 0.01 -0.13 -0.04 7.15 6.92 3f7oA1 TYR 2 HE2 0.00 0.04 -0.06 -0.04 6.85 6.79 3f7oA1 THR 3 H -0.44 0.57 0.37 -0.55 8.28 8.23 3f7oA1 THR 3 HA -0.11 0.13 0.83 -0.75 4.39 4.49 3f7oA1 THR 3 HB -0.20 0.01 0.12 -0.04 4.32 4.20 3f7oA1 THR 3 HG23 -0.09 -0.01 -0.02 -0.04 1.22 1.06 3f7oA1 GLN 4 H -0.08 0.25 0.20 -0.55 8.47 8.29 3f7oA1 GLN 4 HA -0.04 0.32 0.86 -0.75 4.36 4.75 3f7oA1 GLN 4 HB2 0.06 -0.06 -0.16 -0.04 2.15 1.96 3f7oA1 GLN 4 HB3 0.00 0.04 -0.25 -0.04 2.02 1.77 3f7oA1 GLN 4 HG2 0.00 -0.03 -0.03 -0.04 2.40 2.30 3f7oA1 GLN 4 HG3 0.03 0.01 -0.14 -0.04 2.39 2.25 3f7oA1 GLN 4 HE21 0.04 -0.02 -0.07 -0.04 6.97 6.88 3f7oA1 GLN 4 HE22 0.04 -0.00 -0.09 -0.04 7.69 7.59 3f7oA1 GLN 5 H 0.17 0.67 0.21 -0.55 8.47 8.97 3f7oA1 GLN 5 HA 0.09 0.23 1.05 -0.75 4.36 4.98 3f7oA1 GLN 5 HB2 0.11 0.04 0.09 -0.04 2.15 2.35 3f7oA1 GLN 5 HB3 0.27 0.02 -0.05 -0.04 2.02 2.22 3f7oA1 GLN 5 HG2 0.37 0.06 0.07 -0.04 2.40 2.85 3f7oA1 GLN 5 HG3 0.21 -0.21 0.19 -0.04 2.39 2.53 3f7oA1 GLN 5 HE21 -0.07 0.01 0.02 -0.04 6.97 6.88 3f7oA1 GLN 5 HE22 0.03 0.04 -0.19 -0.04 7.69 7.53 3f7oA1 PRO 6 HA 0.08 -0.05 0.46 -0.51 4.44 4.41 3f7oA1 PRO 6 HB2 0.04 0.01 -0.04 -0.04 2.28 2.25 3f7oA1 PRO 6 HB3 0.05 -0.00 0.04 -0.04 2.02 2.06 3f7oA1 PRO 6 HG2 0.04 0.05 0.10 -0.04 2.03 2.18 3f7oA1 PRO 6 HG3 0.03 0.03 0.06 -0.04 2.03 2.11 3f7oA1 PRO 6 HD2 0.06 0.16 0.28 -0.04 3.68 4.13 3f7oA1 PRO 6 HD3 0.05 0.20 -0.01 -0.04 3.65 3.86 3f7oA1 GLY 7 H 0.07 0.08 0.11 -0.55 8.43 8.15 3f7oA1 GLY 7 HA2 0.06 -0.05 0.35 -0.51 4.01 3.87 3f7oA1 GLY 7 HA3 0.05 0.02 0.47 -0.51 4.01 4.04 3f7oA1 ALA 8 H 0.09 0.53 0.11 -0.55 8.40 8.59 3f7oA1 ALA 8 HA 0.01 0.18 0.60 -0.75 4.34 4.38 3f7oA1 ALA 8 HB3 0.08 0.02 -0.03 -0.04 1.41 1.44 3f7oA1 PRO 9 HA 0.12 -0.01 0.46 -0.51 4.44 4.50 3f7oA1 PRO 9 HB2 -0.07 -0.12 0.11 -0.04 2.28 2.17 3f7oA1 PRO 9 HB3 0.10 -0.00 0.19 -0.04 2.02 2.26 3f7oA1 PRO 9 HG2 -0.09 0.02 0.13 -0.04 2.03 2.05 3f7oA1 PRO 9 HG3 0.11 0.10 0.15 -0.04 2.03 2.34 3f7oA1 PRO 9 HD2 -0.07 0.26 0.27 -0.04 3.68 4.10 3f7oA1 PRO 9 HD3 0.01 0.13 0.17 -0.04 3.65 3.92 3f7oA1 TRP 10 H 0.34 0.13 0.22 -0.55 7.97 8.12 3f7oA1 TRP 10 HA 0.05 0.20 0.37 -0.75 4.62 4.49 3f7oA1 TRP 10 HB2 0.04 0.04 0.10 -0.04 3.23 3.36 3f7oA1 TRP 10 HB3 0.04 0.02 0.18 -0.04 3.23 3.43 3f7oA1 TRP 10 HD1 0.04 0.04 0.10 -0.04 7.22 7.36 3f7oA1 TRP 10 HE1 0.05 0.30 0.02 -0.04 10.20 10.53 3f7oA1 TRP 10 HE3 0.03 0.04 -0.23 -0.04 7.59 7.39 3f7oA1 TRP 10 HZ2 0.02 -0.03 0.12 -0.04 7.44 7.50 3f7oA1 TRP 10 HZ3 0.01 0.10 -0.16 -0.04 7.13 7.04 3f7oA1 TRP 10 HH2 -0.01 0.02 -0.44 -0.04 7.19 6.73 3f7oA1 GLY 11 H -0.91 0.04 -0.43 -0.55 8.43 6.59 3f7oA1 GLY 11 HA2 -1.25 -0.00 0.38 -0.51 4.01 2.62 3f7oA1 GLY 11 HA3 -0.74 0.05 0.24 -0.51 4.01 3.05 3f7oA1 LEU 12 H -0.19 0.68 -0.16 -0.55 8.37 8.15 3f7oA1 LEU 12 HA -0.37 0.10 0.51 -0.75 4.35 3.83 3f7oA1 LEU 12 HB2 -0.25 0.04 -0.10 -0.04 1.64 1.29 3f7oA1 LEU 12 HB3 -1.36 0.01 -0.07 -0.04 1.64 0.17 3f7oA1 LEU 12 HG -0.29 -0.10 -0.06 -0.04 1.64 1.15 3f7oA1 LEU 12 HD13 -0.37 0.02 -0.24 -0.04 0.93 0.30 3f7oA1 LEU 12 HD23 -0.59 0.02 -0.24 -0.04 0.89 0.03 3f7oA1 GLY 13 H 0.06 0.26 -0.33 -0.55 8.43 7.88 3f7oA1 GLY 13 HA2 0.31 0.17 0.27 -0.51 4.01 4.25 3f7oA1 GLY 13 HA3 0.23 0.15 -0.01 -0.51 4.01 3.87 3f7oA1 ARG 14 H 0.13 0.37 -0.27 -0.55 8.46 8.14 3f7oA1 ARG 14 HA 0.26 0.05 0.42 -0.75 4.34 4.32 3f7oA1 ARG 14 HB2 0.51 -0.03 0.06 -0.04 1.90 2.40 3f7oA1 ARG 14 HB3 0.06 0.08 0.05 -0.04 1.80 1.95 3f7oA1 ARG 14 HG2 0.42 -0.14 -0.07 -0.04 1.67 1.85 3f7oA1 ARG 14 HG3 0.22 0.14 -0.05 -0.04 1.67 1.93 3f7oA1 ARG 14 HD2 0.26 0.01 0.01 -0.04 3.22 3.46 3f7oA1 ARG 14 HD3 0.33 -0.10 -0.00 -0.04 3.22 3.41 3f7oA1 ILE 15 H 0.08 0.19 -0.43 -0.55 8.25 7.53 3f7oA1 ILE 15 HA 0.17 0.39 0.76 -0.75 4.18 4.74 3f7oA1 ILE 15 HB 0.03 -0.11 -0.04 -0.04 1.89 1.74 3f7oA1 ILE 15 HG12 -0.08 0.04 0.19 -0.04 1.49 1.61 3f7oA1 ILE 15 HG13 0.07 0.07 -0.10 -0.04 1.21 1.20 3f7oA1 ILE 15 HG23 0.03 0.04 -0.02 -0.04 0.93 0.94 3f7oA1 ILE 15 HD13 -0.15 -0.03 -0.03 -0.04 0.88 0.63 3f7oA1 SER 16 H 0.18 0.30 -0.22 -0.55 8.46 8.17 3f7oA1 SER 16 HA -0.19 0.00 0.96 -0.75 4.49 4.51 3f7oA1 SER 16 HB2 -0.18 -0.04 0.31 -0.04 3.95 4.01 3f7oA1 SER 16 HB3 0.06 0.11 0.15 -0.04 3.93 4.21 3f7oA1 HIS 17 H 0.35 0.36 -0.37 -0.55 8.41 8.21 3f7oA1 HIS 17 HA 0.32 0.03 0.81 -0.75 4.63 5.04 3f7oA1 HIS 17 HB2 0.16 0.18 0.03 -0.04 3.26 3.59 3f7oA1 HIS 17 HB3 0.11 -0.09 0.07 -0.04 3.20 3.25 3f7oA1 HIS 17 HD2 0.10 -0.08 0.14 -0.04 6.97 7.08 3f7oA1 HIS 17 HE1 0.11 0.02 -0.01 -0.04 7.75 7.82 3f7oA1 ARG 18 H 0.09 0.17 0.16 -0.55 8.46 8.32 3f7oA1 ARG 18 HA -0.14 0.15 0.59 -0.75 4.34 4.20 3f7oA1 ARG 18 HB2 -0.08 -0.07 0.12 -0.04 1.90 1.83 3f7oA1 ARG 18 HB3 -0.15 -0.05 0.07 -0.04 1.80 1.63 3f7oA1 ARG 18 HG2 -0.48 0.23 0.02 -0.04 1.67 1.40 3f7oA1 ARG 18 HG3 -0.30 -0.04 0.02 -0.04 1.67 1.32 3f7oA1 ARG 18 HD2 -0.43 -0.07 0.04 -0.04 3.22 2.73 3f7oA1 ARG 18 HD3 -1.36 0.00 -0.12 -0.04 3.22 1.70 3f7oA1 SER 19 H 0.07 0.01 0.04 -0.55 8.46 8.04 3f7oA1 SER 19 HA 0.03 0.17 0.86 -0.75 4.49 4.79 3f7oA1 SER 19 HB2 0.02 -0.06 0.11 -0.04 3.95 3.97 3f7oA1 SER 19 HB3 0.01 0.10 -0.01 -0.04 3.93 3.99 3f7oA1 LYS 20 H 0.03 0.09 0.13 -0.55 8.42 8.11 3f7oA1 LYS 20 HA 0.11 0.15 0.45 -0.75 4.32 4.28 3f7oA1 LYS 20 HB2 0.04 0.01 0.12 -0.04 1.87 2.00 3f7oA1 LYS 20 HB3 0.05 0.04 0.06 -0.04 1.79 1.90 3f7oA1 LYS 20 HG2 0.00 -0.06 -0.04 -0.04 1.46 1.32 3f7oA1 LYS 20 HG3 -0.02 0.01 -0.09 -0.04 1.46 1.31 3f7oA1 LYS 20 HD2 -0.02 -0.03 -0.18 -0.04 1.69 1.43 3f7oA1 LYS 20 HD3 0.00 0.03 -0.00 -0.04 1.68 1.67 3f7oA1 LYS 20 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.94 3f7oA1 LYS 20 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 3f7oA1 GLY 21 H 0.08 0.16 0.11 -0.55 8.43 8.23 3f7oA1 GLY 21 HA2 0.01 -0.03 0.33 -0.51 4.01 3.82 3f7oA1 GLY 21 HA3 -0.00 0.20 0.82 -0.51 4.01 4.51 3f7oA1 SER 22 H 0.01 0.23 -0.16 -0.55 8.46 7.99 3f7oA1 SER 22 HA -0.03 0.01 0.45 -0.75 4.49 4.17 3f7oA1 SER 22 HB2 -0.46 0.03 0.07 -0.04 3.95 3.55 3f7oA1 SER 22 HB3 -0.01 0.20 0.06 -0.04 3.93 4.13 3f7oA1 THR 23 H 0.06 0.09 0.22 -0.55 8.28 8.09 3f7oA1 THR 23 HA 0.14 0.26 0.83 -0.75 4.39 4.86 3f7oA1 THR 23 HB 0.09 0.02 0.18 -0.04 4.32 4.57 3f7oA1 THR 23 HG23 0.07 0.02 -0.02 -0.04 1.22 1.25 3f7oA1 THR 24 H 0.12 0.03 0.03 -0.55 8.28 7.92 3f7oA1 THR 24 HA 0.15 0.24 0.86 -0.75 4.39 4.88 3f7oA1 THR 24 HB 0.22 0.04 -0.03 -0.04 4.32 4.50 3f7oA1 THR 24 HG23 0.11 0.01 -0.33 -0.04 1.22 0.97 3f7oA1 TYR 25 H 0.25 0.64 0.13 -0.55 8.29 8.76 3f7oA1 TYR 25 HA 0.11 0.20 0.68 -0.75 4.56 4.79 3f7oA1 TYR 25 HB2 0.03 -0.09 -0.27 -0.04 3.06 2.68 3f7oA1 TYR 25 HB3 0.05 0.04 0.14 -0.04 2.98 3.17 3f7oA1 TYR 25 HD2 -0.13 0.07 -0.03 -0.04 7.15 7.01 3f7oA1 TYR 25 HE2 -0.45 0.08 -0.05 -0.04 6.85 6.40 3f7oA1 GLU 26 H 0.04 0.24 0.10 -0.55 8.60 8.43 3f7oA1 GLU 26 HA -0.06 0.25 1.03 -0.75 4.29 4.75 3f7oA1 GLU 26 HB2 -0.11 0.04 0.09 -0.04 2.09 2.08 3f7oA1 GLU 26 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.95 3f7oA1 GLU 26 HG2 0.04 -0.00 -0.18 -0.04 2.34 2.16 3f7oA1 GLU 26 HG3 0.13 -0.04 -0.32 -0.04 2.34 2.06 3f7oA1 TYR 27 H -0.36 0.53 0.28 -0.55 8.29 8.18 3f7oA1 TYR 27 HA -0.02 0.09 0.65 -0.75 4.56 4.52 3f7oA1 TYR 27 HB2 -0.27 0.00 0.05 -0.04 3.06 2.80 3f7oA1 TYR 27 HB3 -0.79 0.08 -0.29 -0.04 2.98 1.94 3f7oA1 TYR 27 HD2 -0.47 0.04 -0.38 -0.04 7.15 6.30 3f7oA1 TYR 27 HE2 -0.10 0.00 -0.14 -0.04 6.85 6.57 3f7oA1 ASP 28 H 0.23 0.15 0.13 -0.55 8.40 8.36 3f7oA1 ASP 28 HA -0.67 0.21 0.56 -0.75 4.63 3.98 3f7oA1 ASP 28 HB2 -0.80 0.02 0.04 -0.04 2.71 1.93 3f7oA1 ASP 28 HB3 -0.29 -0.05 0.09 -0.04 2.70 2.41 3f7oA1 THR 29 H -0.25 1.06 0.41 -0.55 8.28 8.94 3f7oA1 THR 29 HA -0.08 0.04 0.32 -0.75 4.39 3.92 3f7oA1 THR 29 HB -0.05 -0.02 -0.01 -0.04 4.32 4.20 3f7oA1 THR 29 HG23 -0.14 0.09 0.04 -0.04 1.22 1.17 3f7oA1 SER 30 H -0.10 0.11 -0.20 -0.55 8.46 7.72 3f7oA1 SER 30 HA -0.03 0.04 0.30 -0.75 4.49 4.04 3f7oA1 SER 30 HB2 -0.07 0.08 -0.02 -0.04 3.95 3.89 3f7oA1 SER 30 HB3 -0.09 0.02 0.08 -0.04 3.93 3.90 3f7oA1 GLY 31 H 0.08 0.35 -0.55 -0.55 8.43 7.77 3f7oA1 GLY 31 HA2 0.36 0.05 0.27 -0.51 4.01 4.17 3f7oA1 GLY 31 HA3 0.18 0.05 0.26 -0.51 4.01 3.99 3f7oA1 GLY 32 H -0.04 0.13 -0.20 -0.55 8.43 7.77 3f7oA1 GLY 32 HA2 0.01 0.12 0.10 -0.51 4.01 3.73 3f7oA1 GLY 32 HA3 0.08 -0.06 0.08 -0.51 4.01 3.60 3f7oA1 SER 33 H 0.00 0.32 -0.34 -0.55 8.46 7.90 3f7oA1 SER 33 HA 0.02 0.18 0.44 -0.75 4.49 4.38 3f7oA1 SER 33 HB2 0.01 0.06 0.08 -0.04 3.95 4.07 3f7oA1 SER 33 HB3 0.01 0.45 0.16 -0.04 3.93 4.52 3f7oA1 GLY 34 H 0.01 0.27 0.21 -0.55 8.43 8.38 3f7oA1 GLY 34 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 3f7oA1 GLY 34 HA3 0.00 0.14 0.71 -0.51 4.01 4.35 3f7oA1 THR 35 H 0.02 0.20 -0.12 -0.55 8.28 7.83 3f7oA1 THR 35 HA 0.01 0.23 0.68 -0.75 4.39 4.56 3f7oA1 THR 35 HB 0.04 0.36 0.00 -0.04 4.32 4.68 3f7oA1 THR 35 HG23 0.07 -0.06 -0.19 -0.04 1.22 1.00 3f7oA1 CYS 36 H 0.05 0.63 0.38 -0.55 8.50 9.02 3f7oA1 CYS 36 HA 0.10 0.22 1.06 -0.75 4.58 5.20 3f7oA1 CYS 36 HB2 0.11 -0.02 0.17 -0.04 2.97 3.19 3f7oA1 CYS 36 HB3 0.12 -0.05 -0.00 -0.04 2.97 2.99 3f7oA1 ALA 37 H 0.04 0.74 0.31 -0.55 8.40 8.95 3f7oA1 ALA 37 HA 0.15 0.25 1.02 -0.75 4.34 5.01 3f7oA1 ALA 37 HB3 0.04 -0.01 -0.14 -0.04 1.41 1.26 3f7oA1 TYR 38 H 0.31 0.62 0.32 -0.55 8.29 8.99 3f7oA1 TYR 38 HA 0.12 0.27 1.03 -0.75 4.56 5.22 3f7oA1 TYR 38 HB2 0.05 0.02 0.21 -0.04 3.06 3.30 3f7oA1 TYR 38 HB3 0.07 -0.08 -0.05 -0.04 2.98 2.88 3f7oA1 TYR 38 HD2 0.08 0.03 -0.10 -0.04 7.15 7.11 3f7oA1 TYR 38 HE2 -0.07 0.00 -0.11 -0.04 6.85 6.63 3f7oA1 VAL 39 H 0.06 0.64 0.27 -0.55 8.24 8.66 3f7oA1 VAL 39 HA 0.07 0.15 0.89 -0.75 4.13 4.48 3f7oA1 VAL 39 HB -0.02 -0.12 0.06 -0.04 2.12 2.00 3f7oA1 VAL 39 HG13 0.02 0.00 -0.18 -0.04 0.97 0.77 3f7oA1 VAL 39 HG23 -0.04 0.05 -0.21 -0.04 0.95 0.71 3f7oA1 ILE 40 H 0.08 0.72 0.25 -0.55 8.25 8.75 3f7oA1 ILE 40 HA 0.10 0.24 0.79 -0.75 4.18 4.56 3f7oA1 ILE 40 HB 0.06 0.13 0.26 -0.04 1.89 2.30 3f7oA1 ILE 40 HG12 0.13 0.01 -0.14 -0.04 1.49 1.45 3f7oA1 ILE 40 HG13 0.15 -0.07 -0.26 -0.04 1.21 0.99 3f7oA1 ILE 40 HG23 0.05 -0.03 -0.08 -0.04 0.93 0.84 3f7oA1 ILE 40 HD13 0.04 0.01 -0.12 -0.04 0.88 0.77 3f7oA1 ASP 41 H 0.06 0.38 0.20 -0.55 8.40 8.49 3f7oA1 ASP 41 HA 0.06 0.19 0.56 -0.75 4.63 4.68 3f7oA1 ASP 41 HB2 0.09 0.15 -0.48 -0.04 2.71 2.42 3f7oA1 ASP 41 HB3 0.06 -0.16 0.10 -0.04 2.70 2.66 3f7oA1 THR 42 H 0.05 0.08 0.16 -0.55 8.28 8.02 3f7oA1 THR 42 HA -0.00 0.41 0.66 -0.75 4.39 4.70 3f7oA1 THR 42 HB -0.03 0.00 0.18 -0.04 4.32 4.43 3f7oA1 THR 42 HG23 -0.02 0.07 0.01 -0.04 1.22 1.24 3f7oA1 GLY 43 H 0.01 0.01 -0.50 -0.55 8.43 7.41 3f7oA1 GLY 43 HA2 -0.01 0.09 0.06 -0.51 4.01 3.64 3f7oA1 GLY 43 HA3 -0.03 0.23 0.65 -0.51 4.01 4.35 3f7oA1 VAL 44 H -0.05 0.30 0.05 -0.55 8.24 7.99 3f7oA1 VAL 44 HA -0.08 0.07 0.59 -0.75 4.13 3.96 3f7oA1 VAL 44 HB -0.17 -0.00 -0.11 -0.04 2.12 1.80 3f7oA1 VAL 44 HG13 -0.40 0.03 -0.32 -0.04 0.97 0.24 3f7oA1 VAL 44 HG23 -0.10 0.04 -0.35 -0.04 0.95 0.49 3f7oA1 GLU 45 H 0.00 0.13 -0.04 -0.55 8.60 8.14 3f7oA1 GLU 45 HA 0.00 0.11 0.65 -0.75 4.29 4.30 3f7oA1 GLU 45 HB2 0.00 -0.00 0.07 -0.04 2.09 2.12 3f7oA1 GLU 45 HB3 0.14 0.05 0.11 -0.04 1.99 2.25 3f7oA1 GLU 45 HG2 0.15 -0.08 -0.11 -0.04 2.34 2.26 3f7oA1 GLU 45 HG3 0.04 0.07 0.01 -0.04 2.34 2.42 3f7oA1 ALA 46 H -0.03 0.32 0.11 -0.55 8.40 8.26 3f7oA1 ALA 46 HA -0.06 0.07 0.16 -0.75 4.34 3.75 3f7oA1 ALA 46 HB3 -0.05 0.06 -0.03 -0.04 1.41 1.35 3f7oA1 SER 47 H 0.05 0.01 -0.10 -0.55 8.46 7.87 3f7oA1 SER 47 HA 0.05 0.12 0.30 -0.75 4.49 4.20 3f7oA1 SER 47 HB2 0.02 0.06 0.05 -0.04 3.95 4.03 3f7oA1 SER 47 HB3 0.02 0.00 0.09 -0.04 3.93 4.00 3f7oA1 HIS 48 H 0.26 0.16 -0.70 -0.55 8.41 7.59 3f7oA1 HIS 48 HA 0.03 0.05 0.38 -0.75 4.63 4.33 3f7oA1 HIS 48 HB2 0.12 -0.03 0.10 -0.04 3.26 3.42 3f7oA1 HIS 48 HB3 0.12 0.01 0.07 -0.04 3.20 3.36 3f7oA1 HIS 48 HD2 0.01 -0.06 0.03 -0.04 6.97 6.91 3f7oA1 HIS 48 HE1 -0.05 0.06 -0.05 -0.04 7.75 7.66 3f7oA1 PRO 49 HA 0.04 0.11 0.51 -0.51 4.44 4.59 3f7oA1 PRO 49 HB2 -0.03 0.02 0.09 -0.04 2.28 2.32 3f7oA1 PRO 49 HB3 -0.01 0.06 0.16 -0.04 2.02 2.18 3f7oA1 PRO 49 HG2 -0.10 0.05 0.13 -0.04 2.03 2.06 3f7oA1 PRO 49 HG3 -0.05 0.10 0.14 -0.04 2.03 2.19 3f7oA1 PRO 49 HD2 -0.56 0.10 0.25 -0.04 3.68 3.43 3f7oA1 PRO 49 HD3 -0.20 0.14 0.24 -0.04 3.65 3.79 3f7oA1 GLU 50 H 0.62 0.08 -0.30 -0.55 8.60 8.46 3f7oA1 GLU 50 HA -0.03 0.15 0.55 -0.75 4.29 4.21 3f7oA1 GLU 50 HB2 -0.60 -0.01 0.04 -0.04 2.09 1.48 3f7oA1 GLU 50 HB3 -0.32 -0.08 0.09 -0.04 1.99 1.64 3f7oA1 GLU 50 HG2 0.22 0.04 -0.01 -0.04 2.34 2.55 3f7oA1 GLU 50 HG3 0.17 0.01 -0.01 -0.04 2.34 2.47 3f7oA1 PHE 51 H -0.02 0.45 -0.32 -0.55 8.34 7.90 3f7oA1 PHE 51 HA -0.02 0.26 0.72 -0.75 4.62 4.82 3f7oA1 PHE 51 HB2 0.00 0.22 0.05 -0.04 3.15 3.39 3f7oA1 PHE 51 HB3 -0.05 -0.05 0.03 -0.04 3.06 2.95 3f7oA1 PHE 51 HD2 -0.01 0.22 -0.15 -0.04 7.28 7.30 3f7oA1 PHE 51 HE2 -0.09 0.02 -0.45 -0.04 7.38 6.82 3f7oA1 PHE 51 HZ -0.14 0.05 -0.14 -0.04 7.32 7.05 3f7oA1 GLU 52 H 0.07 0.27 -0.30 -0.55 8.60 8.09 3f7oA1 GLU 52 HA 0.04 0.02 0.34 -0.75 4.29 3.94 3f7oA1 GLU 52 HB2 0.04 0.17 -0.14 -0.04 2.09 2.13 3f7oA1 GLU 52 HB3 0.03 -0.01 0.18 -0.04 1.99 2.14 3f7oA1 GLU 52 HG2 0.02 0.00 0.08 -0.04 2.34 2.40 3f7oA1 GLU 52 HG3 0.02 -0.05 -0.20 -0.04 2.34 2.07 3f7oA1 GLY 53 H 0.09 0.07 -0.31 -0.55 8.43 7.73 3f7oA1 GLY 53 HA2 0.03 -0.03 0.29 -0.51 4.01 3.79 3f7oA1 GLY 53 HA3 0.02 0.08 0.46 -0.51 4.01 4.06 3f7oA1 ARG 54 H 0.04 0.75 -0.29 -0.55 8.46 8.40 3f7oA1 ARG 54 HA -0.07 0.11 0.60 -0.75 4.34 4.22 3f7oA1 ARG 54 HB2 0.01 0.09 0.09 -0.04 1.90 2.06 3f7oA1 ARG 54 HB3 -0.06 0.07 0.29 -0.04 1.80 2.06 3f7oA1 ARG 54 HG2 -0.01 -0.10 -0.03 -0.04 1.67 1.49 3f7oA1 ARG 54 HG3 0.01 0.08 -0.07 -0.04 1.67 1.66 3f7oA1 ARG 54 HD2 0.01 0.23 -0.21 -0.04 3.22 3.21 3f7oA1 ARG 54 HD3 0.01 -0.10 -0.02 -0.04 3.22 3.08 3f7oA1 ALA 55 H -0.06 0.08 -0.27 -0.55 8.40 7.60 3f7oA1 ALA 55 HA -0.39 0.38 1.07 -0.75 4.34 4.65 3f7oA1 ALA 55 HB3 -0.52 -0.03 -0.09 -0.04 1.41 0.73 3f7oA1 SER 56 H -0.35 0.71 0.26 -0.55 8.46 8.53 3f7oA1 SER 56 HA -0.09 0.04 0.63 -0.75 4.49 4.31 3f7oA1 SER 56 HB2 0.01 -0.04 -0.09 -0.04 3.95 3.78 3f7oA1 SER 56 HB3 -0.04 0.06 0.05 -0.04 3.93 3.95 3f7oA1 GLN 57 H -0.05 0.19 0.16 -0.55 8.47 8.22 3f7oA1 GLN 57 HA -0.03 -0.13 0.97 -0.75 4.36 4.41 3f7oA1 GLN 57 HB2 -0.06 0.12 0.25 -0.04 2.15 2.41 3f7oA1 GLN 57 HB3 -0.03 0.10 0.22 -0.04 2.02 2.27 3f7oA1 GLN 57 HG2 -0.02 -0.00 0.12 -0.04 2.40 2.45 3f7oA1 GLN 57 HG3 -0.05 -0.83 0.18 -0.04 2.39 1.65 3f7oA1 GLN 57 HE21 -0.04 0.09 -0.20 -0.04 6.97 6.78 3f7oA1 GLN 57 HE22 -0.01 -0.11 -0.28 -0.04 7.69 7.25 3f7oA1 ILE 58 H 0.08 0.33 0.27 -0.55 8.25 8.38 3f7oA1 ILE 58 HA 0.03 0.25 1.06 -0.75 4.18 4.76 3f7oA1 ILE 58 HB 0.17 0.02 0.05 -0.04 1.89 2.09 3f7oA1 ILE 58 HG12 0.23 -0.05 0.07 -0.04 1.49 1.70 3f7oA1 ILE 58 HG13 0.33 0.00 -0.18 -0.04 1.21 1.32 3f7oA1 ILE 58 HG23 0.18 0.02 -0.20 -0.04 0.93 0.89 3f7oA1 ILE 58 HD13 0.29 0.02 -0.12 -0.04 0.88 1.03 3f7oA1 LYS 59 H -0.02 0.30 0.23 -0.55 8.42 8.37 3f7oA1 LYS 59 HA -0.28 0.17 0.65 -0.75 4.32 4.10 3f7oA1 LYS 59 HB2 -0.76 0.18 -0.24 -0.04 1.87 1.00 3f7oA1 LYS 59 HB3 -0.46 -0.07 -0.06 -0.04 1.79 1.16 3f7oA1 LYS 59 HG2 -1.90 -0.01 -0.11 -0.04 1.46 -0.61 3f7oA1 LYS 59 HG3 -0.96 -0.05 -0.23 -0.04 1.46 0.17 3f7oA1 LYS 59 HD2 -0.59 -0.05 0.15 -0.04 1.69 1.16 3f7oA1 LYS 59 HD3 -0.82 0.07 0.04 -0.04 1.68 0.93 3f7oA1 LYS 59 HE2 -0.62 -0.01 -0.03 -0.04 2.99 2.29 3f7oA1 LYS 59 HE3 -1.61 -0.03 -0.09 -0.04 2.99 1.22 3f7oA1 SER 60 H -0.44 0.36 0.17 -0.55 8.46 8.00 3f7oA1 SER 60 HA -0.10 0.14 0.90 -0.75 4.49 4.67 3f7oA1 SER 60 HB2 -0.10 -0.03 -0.10 -0.04 3.95 3.68 3f7oA1 SER 60 HB3 -0.15 0.05 0.01 -0.04 3.93 3.79 3f7oA1 PHE 61 H 0.10 0.59 0.23 -0.55 8.34 8.71 3f7oA1 PHE 61 HA -0.06 0.22 0.80 -0.75 4.62 4.83 3f7oA1 PHE 61 HB2 -0.03 0.06 0.12 -0.04 3.15 3.25 3f7oA1 PHE 61 HB3 -0.03 -0.10 0.21 -0.04 3.06 3.10 3f7oA1 PHE 61 HD2 -0.05 -0.00 -0.13 -0.04 7.28 7.06 3f7oA1 PHE 61 HE2 -0.06 0.01 -0.14 -0.04 7.38 7.15 3f7oA1 PHE 61 HZ 0.03 0.06 -0.13 -0.04 7.32 7.23 3f7oA1 ILE 62 H -0.02 0.18 -0.14 -0.55 8.25 7.72 3f7oA1 ILE 62 HA 0.02 0.14 0.97 -0.75 4.18 4.56 3f7oA1 ILE 62 HB -0.01 0.14 0.11 -0.04 1.89 2.09 3f7oA1 ILE 62 HG12 0.01 -0.10 -0.30 -0.04 1.49 1.06 3f7oA1 ILE 62 HG13 0.03 0.08 -0.27 -0.04 1.21 1.02 3f7oA1 ILE 62 HG23 -0.01 -0.06 -0.08 -0.04 0.93 0.74 3f7oA1 ILE 62 HD13 0.05 -0.06 -0.56 -0.04 0.88 0.26 3f7oA1 SER 63 H 0.00 0.19 0.03 -0.55 8.46 8.14 3f7oA1 SER 63 HA -0.02 0.10 0.31 -0.75 4.49 4.13 3f7oA1 SER 63 HB2 -0.01 0.10 0.03 -0.04 3.95 4.03 3f7oA1 SER 63 HB3 -0.01 0.04 0.10 -0.04 3.93 4.03 3f7oA1 GLY 64 H -0.02 0.05 -0.05 -0.55 8.43 7.87 3f7oA1 GLY 64 HA2 -0.03 0.26 0.84 -0.51 4.01 4.57 3f7oA1 GLY 64 HA3 -0.02 0.01 0.35 -0.51 4.01 3.84 3f7oA1 GLN 65 H -0.03 0.68 -0.16 -0.55 8.47 8.41 3f7oA1 GLN 65 HA -0.03 0.14 0.83 -0.75 4.36 4.55 3f7oA1 GLN 65 HB2 -0.02 0.02 0.17 -0.04 2.15 2.28 3f7oA1 GLN 65 HB3 -0.02 0.01 0.12 -0.04 2.02 2.08 3f7oA1 GLN 65 HG2 -0.02 0.15 -0.11 -0.04 2.40 2.38 3f7oA1 GLN 65 HG3 -0.02 -0.09 -0.16 -0.04 2.39 2.07 3f7oA1 GLN 65 HE21 -0.01 -0.12 0.07 -0.04 6.97 6.86 3f7oA1 GLN 65 HE22 -0.01 0.11 -0.01 -0.04 7.69 7.74 3f7oA1 ASN 66 H -0.03 0.22 -0.04 -0.55 8.53 8.13 3f7oA1 ASN 66 HA -0.06 0.19 0.82 -0.75 4.76 4.97 3f7oA1 ASN 66 HB2 -0.04 0.02 0.04 -0.04 2.88 2.85 3f7oA1 ASN 66 HB3 -0.06 0.04 0.09 -0.04 2.79 2.82 3f7oA1 ASN 66 HD21 -0.07 0.12 -0.22 -0.04 7.03 6.81 3f7oA1 ASN 66 HD22 -0.08 0.02 -0.24 -0.04 7.74 7.40 3f7oA1 THR 67 H -0.03 0.17 -0.26 -0.55 8.28 7.60 3f7oA1 THR 67 HA -0.04 0.15 0.74 -0.75 4.39 4.49 3f7oA1 THR 67 HB -0.03 -0.06 -0.18 -0.04 4.32 4.01 3f7oA1 THR 67 HG23 -0.03 -0.01 -0.39 -0.04 1.22 0.75 3f7oA1 ASP 68 H -0.05 0.14 -0.04 -0.55 8.40 7.90 3f7oA1 ASP 68 HA -0.06 0.40 0.64 -0.75 4.63 4.85 3f7oA1 ASP 68 HB2 -0.06 -0.09 -0.59 -0.04 2.71 1.93 3f7oA1 ASP 68 HB3 -0.09 -0.00 -0.11 -0.04 2.70 2.46 3f7oA1 GLY 69 H -0.06 0.28 0.17 -0.55 8.43 8.27 3f7oA1 GLY 69 HA2 -0.08 0.21 0.78 -0.51 4.01 4.42 3f7oA1 GLY 69 HA3 -0.04 0.07 0.30 -0.51 4.01 3.83 3f7oA1 ASN 70 H -0.13 -0.16 -0.13 -0.55 8.53 7.56 3f7oA1 ASN 70 HA -0.04 0.38 0.94 -0.75 4.76 5.28 3f7oA1 ASN 70 HB2 -0.04 0.12 0.11 -0.04 2.88 3.04 3f7oA1 ASN 70 HB3 -0.07 -0.25 0.17 -0.04 2.79 2.61 3f7oA1 ASN 70 HD21 -0.00 0.03 -0.12 -0.04 7.03 6.90 3f7oA1 ASN 70 HD22 -0.02 0.23 -0.15 -0.04 7.74 7.75 3f7oA1 GLY 71 H -0.26 -0.06 0.01 -0.55 8.43 7.57 3f7oA1 GLY 71 HA2 -1.04 -0.06 0.28 -0.51 4.01 2.69 3f7oA1 GLY 71 HA3 -1.75 0.42 0.88 -0.51 4.01 3.05 3f7oA1 HIS 72 H -0.02 0.18 -0.12 -0.55 8.41 7.91 3f7oA1 HIS 72 HA 0.07 0.18 0.35 -0.75 4.63 4.48 3f7oA1 HIS 72 HB2 -0.01 0.07 0.10 -0.04 3.26 3.38 3f7oA1 HIS 72 HB3 -0.02 -0.15 0.10 -0.04 3.20 3.10 3f7oA1 HIS 72 HD2 0.04 0.04 -0.02 -0.04 6.97 6.98 3f7oA1 HIS 72 HE1 0.02 0.23 0.11 -0.04 7.75 8.07 3f7oA1 GLY 73 H 0.04 -0.01 -0.03 -0.55 8.43 7.87 3f7oA1 GLY 73 HA2 0.04 0.11 0.34 -0.51 4.01 4.00 3f7oA1 GLY 73 HA3 0.01 0.22 0.31 -0.51 4.01 4.04 3f7oA1 THR 74 H -0.09 0.02 -0.34 -0.55 8.28 7.32 3f7oA1 THR 74 HA 0.02 0.08 0.50 -0.75 4.39 4.23 3f7oA1 THR 74 HB -0.15 0.11 -0.09 -0.04 4.32 4.15 3f7oA1 THR 74 HG23 0.14 0.06 -0.30 -0.04 1.22 1.08 3f7oA1 HIS 75 H 0.07 0.41 -0.11 -0.55 8.41 8.23 3f7oA1 HIS 75 HA 0.08 0.44 0.50 -0.75 4.63 4.90 3f7oA1 HIS 75 HB2 0.39 0.01 0.07 -0.04 3.26 3.69 3f7oA1 HIS 75 HB3 0.04 0.02 0.09 -0.04 3.20 3.30 3f7oA1 HIS 75 HD2 0.21 -0.02 -0.13 -0.04 6.97 6.98 3f7oA1 HIS 75 HE1 0.01 0.03 -0.13 -0.04 7.75 7.62 3f7oA1 CYS 76 H 0.06 0.41 -0.17 -0.55 8.50 8.25 3f7oA1 CYS 76 HA 0.03 0.14 0.42 -0.75 4.58 4.41 3f7oA1 CYS 76 HB2 0.01 -0.01 0.05 -0.04 2.97 2.98 3f7oA1 CYS 76 HB3 0.02 -0.03 -0.08 -0.04 2.97 2.84 3f7oA1 ALA 77 H 0.02 0.28 -0.37 -0.55 8.40 7.79 3f7oA1 ALA 77 HA -0.03 0.09 0.42 -0.75 4.34 4.06 3f7oA1 ALA 77 HB3 -0.19 0.01 -0.02 -0.04 1.41 1.18 3f7oA1 GLY 78 H 0.09 0.37 -0.41 -0.55 8.43 7.94 3f7oA1 GLY 78 HA2 0.18 0.04 0.38 -0.51 4.01 4.10 3f7oA1 GLY 78 HA3 -0.06 -0.10 0.31 -0.51 4.01 3.64 3f7oA1 THR 79 H -0.08 0.24 -0.34 -0.55 8.28 7.55 3f7oA1 THR 79 HA -0.18 0.41 0.35 -0.75 4.39 4.22 3f7oA1 THR 79 HB -0.14 -0.00 -0.02 -0.04 4.32 4.12 3f7oA1 THR 79 HG23 -0.62 0.06 -0.23 -0.04 1.22 0.39 3f7oA1 ILE 80 H -0.03 0.15 -0.42 -0.55 8.25 7.40 3f7oA1 ILE 80 HA -0.05 0.14 0.52 -0.75 4.18 4.03 3f7oA1 ILE 80 HB -0.01 0.03 0.06 -0.04 1.89 1.93 3f7oA1 ILE 80 HG12 -0.01 0.10 0.03 -0.04 1.49 1.57 3f7oA1 ILE 80 HG13 0.01 -0.09 -0.13 -0.04 1.21 0.96 3f7oA1 ILE 80 HG23 0.02 0.01 -0.31 -0.04 0.93 0.60 3f7oA1 ILE 80 HD13 0.03 0.08 -0.07 -0.04 0.88 0.88 3f7oA1 GLY 81 H 0.05 0.31 -0.21 -0.55 8.43 8.03 3f7oA1 GLY 81 HA2 -0.00 0.13 0.23 -0.51 4.01 3.86 3f7oA1 GLY 81 HA3 0.03 0.08 0.11 -0.51 4.01 3.72 3f7oA1 SER 82 H 0.05 0.31 0.00 -0.55 8.46 8.28 3f7oA1 SER 82 HA 0.03 0.24 0.51 -0.75 4.49 4.51 3f7oA1 SER 82 HB2 -0.21 -0.10 0.07 -0.04 3.95 3.67 3f7oA1 SER 82 HB3 -0.17 -0.14 0.11 -0.04 3.93 3.69 3f7oA1 LYS 83 H -0.07 0.64 0.34 -0.55 8.42 8.78 3f7oA1 LYS 83 HA -0.04 0.18 0.36 -0.75 4.32 4.06 3f7oA1 LYS 83 HB2 -0.03 0.09 0.17 -0.04 1.87 2.07 3f7oA1 LYS 83 HB3 -0.07 -0.18 0.23 -0.04 1.79 1.73 3f7oA1 LYS 83 HG2 -0.07 0.02 -0.29 -0.04 1.46 1.08 3f7oA1 LYS 83 HG3 -0.02 0.05 0.02 -0.04 1.46 1.47 3f7oA1 LYS 83 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 3f7oA1 LYS 83 HD3 -0.04 -0.08 0.01 -0.04 1.68 1.53 3f7oA1 LYS 83 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.84 3f7oA1 LYS 83 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.93 3f7oA1 THR 84 H -0.26 -0.07 -0.08 -0.55 8.28 7.33 3f7oA1 THR 84 HA -0.26 0.28 0.72 -0.75 4.39 4.38 3f7oA1 THR 84 HB -1.46 -0.10 -0.01 -0.04 4.32 2.71 3f7oA1 THR 84 HG23 -0.49 0.01 -0.04 -0.04 1.22 0.65 3f7oA1 TYR 85 H -0.28 -0.07 -0.15 -0.55 8.29 7.23 3f7oA1 TYR 85 HA -0.14 0.24 0.91 -0.75 4.56 4.82 3f7oA1 TYR 85 HB2 -0.18 -0.10 -0.09 -0.04 3.06 2.65 3f7oA1 TYR 85 HB3 -0.17 0.22 0.15 -0.04 2.98 3.15 3f7oA1 TYR 85 HD2 -0.13 0.02 -0.10 -0.04 7.15 6.90 3f7oA1 TYR 85 HE2 -0.05 0.00 -0.11 -0.04 6.85 6.65 3f7oA1 GLY 86 H -0.12 0.38 -0.25 -0.55 8.43 7.90 3f7oA1 GLY 86 HA2 -0.16 0.21 0.70 -0.51 4.01 4.24 3f7oA1 GLY 86 HA3 -0.08 -0.17 -0.14 -0.51 4.01 3.12 3f7oA1 VAL 87 H -0.17 0.47 0.01 -0.55 8.24 8.00 3f7oA1 VAL 87 HA -0.26 0.06 0.40 -0.75 4.13 3.57 3f7oA1 VAL 87 HB -0.06 -0.10 0.07 -0.04 2.12 1.98 3f7oA1 VAL 87 HG13 -0.09 -0.01 -0.22 -0.04 0.97 0.61 3f7oA1 VAL 87 HG23 -0.24 0.11 0.10 -0.04 0.95 0.88 3f7oA1 ALA 88 H -0.02 0.51 0.10 -0.55 8.40 8.45 3f7oA1 ALA 88 HA 0.10 0.04 0.50 -0.75 4.34 4.23 3f7oA1 ALA 88 HB3 0.08 0.04 0.09 -0.04 1.41 1.58 3f7oA1 LYS 89 H -0.00 0.29 -0.06 -0.55 8.42 8.09 3f7oA1 LYS 89 HA 0.00 0.16 0.09 -0.75 4.32 3.82 3f7oA1 LYS 89 HB2 0.04 -0.02 -0.02 -0.04 1.87 1.83 3f7oA1 LYS 89 HB3 0.01 -0.06 0.01 -0.04 1.79 1.71 3f7oA1 LYS 89 HG2 -0.07 0.10 -0.27 -0.04 1.46 1.17 3f7oA1 LYS 89 HG3 -0.14 0.11 -0.20 -0.04 1.46 1.19 3f7oA1 LYS 89 HD2 -0.10 -0.10 -0.05 -0.04 1.69 1.40 3f7oA1 LYS 89 HD3 -0.03 0.04 0.03 -0.04 1.68 1.68 3f7oA1 LYS 89 HE2 -0.27 0.02 -0.03 -0.04 2.99 2.66 3f7oA1 LYS 89 HE3 -0.10 -0.16 -0.03 -0.04 2.99 2.66 3f7oA1 LYS 90 H 0.05 0.47 -0.27 -0.55 8.42 8.12 3f7oA1 LYS 90 HA 0.03 0.16 0.92 -0.75 4.32 4.68 3f7oA1 LYS 90 HB2 0.05 0.20 -0.04 -0.04 1.87 2.04 3f7oA1 LYS 90 HB3 0.02 -0.16 0.08 -0.04 1.79 1.70 3f7oA1 LYS 90 HG2 0.02 -0.10 0.03 -0.04 1.46 1.37 3f7oA1 LYS 90 HG3 0.04 0.00 -0.17 -0.04 1.46 1.29 3f7oA1 LYS 90 HD2 0.04 -0.05 -0.09 -0.04 1.69 1.56 3f7oA1 LYS 90 HD3 0.04 0.27 -0.20 -0.04 1.68 1.75 3f7oA1 LYS 90 HE2 0.01 -0.06 0.01 -0.04 2.99 2.92 3f7oA1 LYS 90 HE3 0.01 -0.10 -0.04 -0.04 2.99 2.83 3f7oA1 THR 91 H 0.03 0.33 -0.18 -0.55 8.28 7.91 3f7oA1 THR 91 HA 0.02 0.12 0.48 -0.75 4.39 4.25 3f7oA1 THR 91 HB 0.04 -0.01 0.05 -0.04 4.32 4.36 3f7oA1 THR 91 HG23 0.00 0.02 -0.26 -0.04 1.22 0.94 3f7oA1 LYS 92 H 0.01 0.36 0.27 -0.55 8.42 8.50 3f7oA1 LYS 92 HA -0.13 0.29 1.06 -0.75 4.32 4.78 3f7oA1 LYS 92 HB2 0.05 0.12 0.27 -0.04 1.87 2.26 3f7oA1 LYS 92 HB3 -0.06 -0.10 0.05 -0.04 1.79 1.64 3f7oA1 LYS 92 HG2 -0.11 0.05 0.12 -0.04 1.46 1.49 3f7oA1 LYS 92 HG3 -0.02 0.06 -0.02 -0.04 1.46 1.44 3f7oA1 LYS 92 HD2 0.12 -0.02 0.04 -0.04 1.69 1.78 3f7oA1 LYS 92 HD3 0.04 -0.05 0.02 -0.04 1.68 1.64 3f7oA1 LYS 92 HE2 0.01 0.03 0.02 -0.04 2.99 3.02 3f7oA1 LYS 92 HE3 0.03 0.03 0.06 -0.04 2.99 3.07 3f7oA1 ILE 93 H -0.32 0.82 0.32 -0.55 8.25 8.52 3f7oA1 ILE 93 HA -0.25 0.26 0.98 -0.75 4.18 4.41 3f7oA1 ILE 93 HB -0.42 -0.14 0.05 -0.04 1.89 1.34 3f7oA1 ILE 93 HG12 -0.16 0.22 -0.23 -0.04 1.49 1.28 3f7oA1 ILE 93 HG13 -0.23 -0.07 -0.19 -0.04 1.21 0.68 3f7oA1 ILE 93 HG23 -0.28 -0.05 -0.18 -0.04 0.93 0.38 3f7oA1 ILE 93 HD13 -0.08 0.01 -0.31 -0.04 0.88 0.46 3f7oA1 TYR 94 H -0.22 0.63 0.39 -0.55 8.29 8.54 3f7oA1 TYR 94 HA -0.17 0.40 1.11 -0.75 4.56 5.14 3f7oA1 TYR 94 HB2 -1.01 -0.03 0.07 -0.04 3.06 2.05 3f7oA1 TYR 94 HB3 -0.26 -0.05 -0.02 -0.04 2.98 2.61 3f7oA1 TYR 94 HD2 -0.31 -0.03 -0.10 -0.04 7.15 6.67 3f7oA1 TYR 94 HE2 -0.09 0.03 -0.10 -0.04 6.85 6.65 3f7oA1 GLY 95 H -0.03 0.41 0.44 -0.55 8.43 8.70 3f7oA1 GLY 95 HA2 0.02 0.24 0.82 -0.51 4.01 4.58 3f7oA1 GLY 95 HA3 -0.02 -0.15 0.34 -0.51 4.01 3.67 3f7oA1 VAL 96 H 0.10 0.57 0.22 -0.55 8.24 8.58 3f7oA1 VAL 96 HA 0.09 0.26 0.89 -0.75 4.13 4.62 3f7oA1 VAL 96 HB 0.21 -0.07 0.04 -0.04 2.12 2.26 3f7oA1 VAL 96 HG13 0.29 0.02 -0.19 -0.04 0.97 1.04 3f7oA1 VAL 96 HG23 0.42 0.04 -0.31 -0.04 0.95 1.06 3f7oA1 LYS 97 H 0.02 0.76 0.26 -0.55 8.42 8.90 3f7oA1 LYS 97 HA 0.04 0.17 0.61 -0.75 4.32 4.39 3f7oA1 LYS 97 HB2 -0.01 -0.08 -0.14 -0.04 1.87 1.61 3f7oA1 LYS 97 HB3 -0.01 -0.02 0.21 -0.04 1.79 1.93 3f7oA1 LYS 97 HG2 0.01 -0.06 -0.29 -0.04 1.46 1.08 3f7oA1 LYS 97 HG3 -0.00 -0.06 -0.30 -0.04 1.46 1.06 3f7oA1 LYS 97 HD2 -0.03 -0.06 -0.27 -0.04 1.69 1.30 3f7oA1 LYS 97 HD3 -0.02 0.17 -0.02 -0.04 1.68 1.76 3f7oA1 LYS 97 HE2 -0.02 -0.10 -0.01 -0.04 2.99 2.82 3f7oA1 LYS 97 HE3 -0.01 -0.12 -0.04 -0.04 2.99 2.78 3f7oA1 VAL 98 H 0.06 0.52 0.35 -0.55 8.24 8.62 3f7oA1 VAL 98 HA 0.12 0.15 0.87 -0.75 4.13 4.51 3f7oA1 VAL 98 HB 0.01 -0.06 -0.11 -0.04 2.12 1.92 3f7oA1 VAL 98 HG13 0.06 0.04 -0.20 -0.04 0.97 0.83 3f7oA1 VAL 98 HG23 0.04 0.01 -0.20 -0.04 0.95 0.76 3f7oA1 LEU 99 H 0.02 0.32 0.04 -0.55 8.37 8.20 3f7oA1 LEU 99 HA -0.01 0.19 0.52 -0.75 4.35 4.29 3f7oA1 LEU 99 HB2 -0.01 -0.12 -0.20 -0.04 1.64 1.27 3f7oA1 LEU 99 HB3 -0.04 -0.01 -0.24 -0.04 1.64 1.31 3f7oA1 LEU 99 HG 0.00 -0.03 -0.38 -0.04 1.64 1.19 3f7oA1 LEU 99 HD13 -0.05 -0.03 -0.13 -0.04 0.93 0.69 3f7oA1 LEU 99 HD23 -0.03 0.04 -0.22 -0.04 0.89 0.63 3f7oA1 ASP 100 H -0.01 0.79 0.23 -0.55 8.40 8.86 3f7oA1 ASP 100 HA -0.01 0.16 0.48 -0.75 4.63 4.50 3f7oA1 ASP 100 HB2 -0.01 -0.06 0.21 -0.04 2.71 2.81 3f7oA1 ASP 100 HB3 -0.01 0.08 0.16 -0.04 2.70 2.89 3f7oA1 ASN 101 H -0.02 0.20 0.17 -0.55 8.53 8.34 3f7oA1 ASN 101 HA -0.03 0.11 0.46 -0.75 4.76 4.54 3f7oA1 ASN 101 HB2 -0.02 0.05 0.09 -0.04 2.88 2.96 3f7oA1 ASN 101 HB3 -0.02 0.18 -0.02 -0.04 2.79 2.88 3f7oA1 ASN 101 HD21 -0.03 0.13 0.07 -0.04 7.03 7.16 3f7oA1 ASN 101 HD22 -0.02 0.06 0.06 -0.04 7.74 7.80 3f7oA1 SER 102 H -0.02 0.04 -0.23 -0.55 8.46 7.71 3f7oA1 SER 102 HA -0.01 0.21 0.60 -0.75 4.49 4.54 3f7oA1 SER 102 HB2 -0.01 0.08 0.10 -0.04 3.95 4.08 3f7oA1 SER 102 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.91 3f7oA1 GLY 103 H -0.03 0.17 -0.65 -0.55 8.43 7.37 3f7oA1 GLY 103 HA2 -0.06 0.02 0.18 -0.51 4.01 3.64 3f7oA1 GLY 103 HA3 -0.06 0.13 0.47 -0.51 4.01 4.04 3f7oA1 SER 104 H -0.03 0.04 -0.02 -0.55 8.46 7.90 3f7oA1 SER 104 HA -0.06 0.25 0.89 -0.75 4.49 4.82 3f7oA1 SER 104 HB2 -0.04 0.16 -0.19 -0.04 3.95 3.84 3f7oA1 SER 104 HB3 -0.03 -0.11 -0.06 -0.04 3.93 3.68 3f7oA1 GLY 105 H -0.07 0.32 0.17 -0.55 8.43 8.30 3f7oA1 GLY 105 HA2 -0.03 0.09 0.94 -0.51 4.01 4.50 3f7oA1 GLY 105 HA3 -0.03 0.22 0.35 -0.51 4.01 4.05 3f7oA1 SER 106 H -0.03 0.15 0.17 -0.55 8.46 8.21 3f7oA1 SER 106 HA -0.12 0.16 0.57 -0.75 4.49 4.35 3f7oA1 SER 106 HB2 -0.02 -0.00 0.17 -0.04 3.95 4.05 3f7oA1 SER 106 HB3 -0.03 0.13 0.15 -0.04 3.93 4.13 3f7oA1 TYR 107 H -0.05 0.21 0.19 -0.55 8.29 8.09 3f7oA1 TYR 107 HA -0.03 0.16 0.44 -0.75 4.56 4.37 3f7oA1 TYR 107 HB2 -0.02 0.00 0.15 -0.04 3.06 3.16 3f7oA1 TYR 107 HB3 -0.02 0.00 -0.03 -0.04 2.98 2.89 3f7oA1 TYR 107 HD2 -0.02 -0.00 -0.01 -0.04 7.15 7.08 3f7oA1 TYR 107 HE2 -0.00 0.06 -0.10 -0.04 6.85 6.77 3f7oA1 SER 108 H 0.07 0.09 -0.08 -0.55 8.46 7.99 3f7oA1 SER 108 HA 0.01 0.12 0.39 -0.75 4.49 4.25 3f7oA1 SER 108 HB2 0.02 0.06 0.09 -0.04 3.95 4.08 3f7oA1 SER 108 HB3 0.01 -0.07 0.10 -0.04 3.93 3.93 3f7oA1 GLY 109 H -0.01 0.02 -0.27 -0.55 8.43 7.63 3f7oA1 GLY 109 HA2 -0.12 0.11 0.42 -0.51 4.01 3.91 3f7oA1 GLY 109 HA3 -0.02 0.07 0.30 -0.51 4.01 3.85 3f7oA1 ILE 110 H -0.00 0.31 -0.44 -0.55 8.25 7.56 3f7oA1 ILE 110 HA -0.05 0.06 0.52 -0.75 4.18 3.96 3f7oA1 ILE 110 HB 0.11 0.07 0.13 -0.04 1.89 2.15 3f7oA1 ILE 110 HG12 0.03 -0.05 -0.12 -0.04 1.49 1.31 3f7oA1 ILE 110 HG13 0.03 0.11 -0.11 -0.04 1.21 1.20 3f7oA1 ILE 110 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.72 3f7oA1 ILE 110 HD13 0.13 -0.03 -0.20 -0.04 0.88 0.73 3f7oA1 ILE 111 H -0.04 0.58 -0.02 -0.55 8.25 8.21 3f7oA1 ILE 111 HA -0.07 0.04 0.41 -0.75 4.18 3.81 3f7oA1 ILE 111 HB -0.05 0.08 0.14 -0.04 1.89 2.01 3f7oA1 ILE 111 HG12 -0.04 -0.09 -0.13 -0.04 1.49 1.19 3f7oA1 ILE 111 HG13 -0.06 0.08 -0.02 -0.04 1.21 1.18 3f7oA1 ILE 111 HG23 -0.05 -0.00 -0.11 -0.04 0.93 0.73 3f7oA1 ILE 111 HD13 -0.05 0.13 -0.06 -0.04 0.88 0.86 3f7oA1 SER 112 H -0.23 0.39 -0.30 -0.55 8.46 7.77 3f7oA1 SER 112 HA -0.18 0.07 0.40 -0.75 4.49 4.02 3f7oA1 SER 112 HB2 -0.86 0.07 0.05 -0.04 3.95 3.17 3f7oA1 SER 112 HB3 -0.52 -0.00 -0.01 -0.04 3.93 3.36 3f7oA1 GLY 113 H -0.44 0.26 -0.45 -0.55 8.43 7.25 3f7oA1 GLY 113 HA2 -0.06 0.04 0.35 -0.51 4.01 3.82 3f7oA1 GLY 113 HA3 -0.12 0.06 0.20 -0.51 4.01 3.64 3f7oA1 MET 114 H -0.09 0.44 -0.22 -0.55 8.47 8.06 3f7oA1 MET 114 HA -0.02 0.04 0.36 -0.75 4.52 4.15 3f7oA1 MET 114 HB2 -0.05 0.09 0.09 -0.04 2.15 2.23 3f7oA1 MET 114 HB3 -0.05 0.07 -0.07 -0.04 2.03 1.94 3f7oA1 MET 114 HG2 -0.02 -0.02 -0.05 -0.04 2.63 2.50 3f7oA1 MET 114 HG3 -0.03 0.12 -0.00 -0.04 2.56 2.60 3f7oA1 MET 114 HE3 -0.05 -0.00 -0.12 -0.04 2.10 1.88 3f7oA1 ASP 115 H -0.05 0.37 -0.27 -0.55 8.40 7.90 3f7oA1 ASP 115 HA -0.05 0.09 0.43 -0.75 4.63 4.34 3f7oA1 ASP 115 HB2 -0.03 0.04 0.09 -0.04 2.71 2.77 3f7oA1 ASP 115 HB3 0.00 0.06 0.06 -0.04 2.70 2.79 3f7oA1 PHE 116 H 0.15 0.49 -0.23 -0.55 8.34 8.20 3f7oA1 PHE 116 HA 0.05 0.02 0.33 -0.75 4.62 4.28 3f7oA1 PHE 116 HB2 0.40 0.05 0.07 -0.04 3.15 3.62 3f7oA1 PHE 116 HB3 0.22 0.08 0.08 -0.04 3.06 3.40 3f7oA1 PHE 116 HD2 0.15 0.01 -0.16 -0.04 7.28 7.23 3f7oA1 PHE 116 HE2 0.07 0.01 -0.13 -0.04 7.38 7.28 3f7oA1 PHE 116 HZ 0.02 0.07 -0.09 -0.04 7.32 7.28 3f7oA1 ALA 117 H 0.03 0.44 -0.39 -0.55 8.40 7.94 3f7oA1 ALA 117 HA -0.41 0.02 0.35 -0.75 4.34 3.55 3f7oA1 ALA 117 HB3 -0.30 0.03 -0.01 -0.04 1.41 1.09 3f7oA1 VAL 118 H -0.20 0.31 -0.31 -0.55 8.24 7.50 3f7oA1 VAL 118 HA -0.24 0.09 0.46 -0.75 4.13 3.68 3f7oA1 VAL 118 HB -0.11 0.03 0.16 -0.04 2.12 2.15 3f7oA1 VAL 118 HG13 -0.09 0.01 -0.10 -0.04 0.97 0.74 3f7oA1 VAL 118 HG23 -0.11 0.09 0.02 -0.04 0.95 0.91 3f7oA1 GLN 119 H -0.19 0.62 -0.01 -0.55 8.47 8.34 3f7oA1 GLN 119 HA -0.13 0.06 0.40 -0.75 4.36 3.93 3f7oA1 GLN 119 HB2 -0.21 0.03 0.05 -0.04 2.15 1.97 3f7oA1 GLN 119 HB3 -0.11 -0.04 0.01 -0.04 2.02 1.84 3f7oA1 GLN 119 HG2 -0.08 0.35 0.07 -0.04 2.40 2.69 3f7oA1 GLN 119 HG3 -0.04 -0.08 -0.04 -0.04 2.39 2.19 3f7oA1 GLN 119 HE21 -0.05 0.01 -0.05 -0.04 6.97 6.84 3f7oA1 GLN 119 HE22 -0.05 -0.04 -0.01 -0.04 7.69 7.55 3f7oA1 ASP 120 H -0.48 0.56 -0.24 -0.55 8.40 7.69 3f7oA1 ASP 120 HA -0.28 0.04 0.44 -0.75 4.63 4.08 3f7oA1 ASP 120 HB2 -1.22 -0.01 0.05 -0.04 2.71 1.48 3f7oA1 ASP 120 HB3 -0.48 0.02 0.04 -0.04 2.70 2.23 3f7oA1 SER 121 H -0.34 0.44 -0.37 -0.55 8.46 7.65 3f7oA1 SER 121 HA 0.02 -0.03 0.33 -0.75 4.49 4.06 3f7oA1 SER 121 HB2 -0.05 -0.07 0.05 -0.04 3.95 3.84 3f7oA1 SER 121 HB3 -0.47 0.19 0.16 -0.04 3.93 3.77 3f7oA1 LYS 122 H -0.14 0.26 -0.56 -0.55 8.42 7.44 3f7oA1 LYS 122 HA -0.07 0.13 0.52 -0.75 4.32 4.15 3f7oA1 LYS 122 HB2 -0.09 0.12 0.06 -0.04 1.87 1.91 3f7oA1 LYS 122 HB3 -0.06 -0.06 0.10 -0.04 1.79 1.73 3f7oA1 LYS 122 HG2 -0.06 -0.00 0.02 -0.04 1.46 1.38 3f7oA1 LYS 122 HG3 -0.09 0.06 -0.01 -0.04 1.46 1.38 3f7oA1 LYS 122 HD2 -0.05 -0.06 0.02 -0.04 1.69 1.56 3f7oA1 LYS 122 HD3 -0.05 -0.00 0.01 -0.04 1.68 1.59 3f7oA1 LYS 122 HE2 -0.09 0.16 0.03 -0.04 2.99 3.04 3f7oA1 LYS 122 HE3 -0.07 -0.02 0.02 -0.04 2.99 2.89 3f7oA1 SER 123 H -0.10 0.54 -0.39 -0.55 8.46 7.96 3f7oA1 SER 123 HA -0.05 0.12 0.79 -0.75 4.49 4.59 3f7oA1 SER 123 HB2 -0.08 0.08 0.08 -0.04 3.95 3.98 3f7oA1 SER 123 HB3 -0.05 -0.09 0.13 -0.04 3.93 3.88 3f7oA1 ARG 124 H -0.08 0.31 -0.31 -0.55 8.46 7.83 3f7oA1 ARG 124 HA -0.07 0.12 0.79 -0.75 4.34 4.42 3f7oA1 ARG 124 HB2 -0.12 0.15 -0.02 -0.04 1.90 1.86 3f7oA1 ARG 124 HB3 -0.17 -0.05 -0.03 -0.04 1.80 1.51 3f7oA1 ARG 124 HG2 -0.19 0.17 -0.17 -0.04 1.67 1.45 3f7oA1 ARG 124 HG3 -0.53 -0.07 -0.15 -0.04 1.67 0.88 3f7oA1 ARG 124 HD2 -0.50 -0.01 -0.08 -0.04 3.22 2.58 3f7oA1 ARG 124 HD3 -0.13 0.07 -0.12 -0.04 3.22 3.01 3f7oA1 SER 125 H -0.00 0.12 0.06 -0.55 8.46 8.10 3f7oA1 SER 125 HA -0.01 0.12 0.66 -0.75 4.49 4.50 3f7oA1 SER 125 HB2 0.01 -0.01 0.07 -0.04 3.95 3.97 3f7oA1 SER 125 HB3 0.02 -0.01 0.21 -0.04 3.93 4.12 3f7oA1 CYS 126 H -0.02 0.28 -0.04 -0.55 8.50 8.16 3f7oA1 CYS 126 HA 0.01 0.26 0.71 -0.75 4.58 4.80 3f7oA1 CYS 126 HB2 -0.04 -0.03 0.07 -0.04 2.97 2.93 3f7oA1 CYS 126 HB3 -0.01 0.14 0.06 -0.04 2.97 3.13 3f7oA1 PRO 127 HA -0.03 0.03 0.46 -0.51 4.44 4.39 3f7oA1 PRO 127 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 3f7oA1 PRO 127 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.05 3f7oA1 PRO 127 HG2 -0.01 0.08 0.15 -0.04 2.03 2.21 3f7oA1 PRO 127 HG3 -0.00 -0.02 0.06 -0.04 2.03 2.03 3f7oA1 PRO 127 HD2 0.00 0.26 -0.14 -0.04 3.68 3.76 3f7oA1 PRO 127 HD3 -0.01 -0.02 -0.08 -0.04 3.65 3.50 3f7oA1 LYS 128 H -0.02 0.68 -0.19 -0.55 8.42 8.33 3f7oA1 LYS 128 HA -0.00 0.17 0.91 -0.75 4.32 4.64 3f7oA1 LYS 128 HB2 0.00 -0.01 -0.37 -0.04 1.87 1.46 3f7oA1 LYS 128 HB3 0.02 0.11 0.00 -0.04 1.79 1.88 3f7oA1 LYS 128 HG2 -0.00 -0.02 -0.05 -0.04 1.46 1.35 3f7oA1 LYS 128 HG3 -0.00 -0.12 -0.10 -0.04 1.46 1.20 3f7oA1 LYS 128 HD2 -0.01 0.21 0.17 -0.04 1.69 2.02 3f7oA1 LYS 128 HD3 -0.01 -0.06 0.08 -0.04 1.68 1.64 3f7oA1 LYS 128 HE2 -0.03 0.08 0.08 -0.04 2.99 3.08 3f7oA1 LYS 128 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.90 3f7oA1 GLY 129 H -0.10 0.42 -0.23 -0.55 8.43 7.97 3f7oA1 GLY 129 HA2 -0.56 0.01 0.32 -0.51 4.01 3.27 3f7oA1 GLY 129 HA3 -0.19 0.18 0.91 -0.51 4.01 4.40 3f7oA1 VAL 130 H -0.45 0.28 0.23 -0.55 8.24 7.75 3f7oA1 VAL 130 HA 0.05 0.22 1.02 -0.75 4.13 4.68 3f7oA1 VAL 130 HB -0.10 0.00 0.13 -0.04 2.12 2.12 3f7oA1 VAL 130 HG13 0.09 -0.02 -0.10 -0.04 0.97 0.90 3f7oA1 VAL 130 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.76 3f7oA1 VAL 131 H 0.16 0.87 0.49 -0.55 8.24 9.21 3f7oA1 VAL 131 HA 0.28 0.07 0.95 -0.75 4.13 4.68 3f7oA1 VAL 131 HB 0.34 0.02 0.19 -0.04 2.12 2.62 3f7oA1 VAL 131 HG13 0.36 -0.02 -0.16 -0.04 0.97 1.11 3f7oA1 VAL 131 HG23 0.16 0.03 -0.07 -0.04 0.95 1.04 3f7oA1 ALA 132 H 0.03 0.77 0.34 -0.55 8.40 9.00 3f7oA1 ALA 132 HA 0.14 0.11 0.95 -0.75 4.34 4.79 3f7oA1 ALA 132 HB3 0.02 -0.01 -0.14 -0.04 1.41 1.25 3f7oA1 ASN 133 H 0.08 0.80 0.42 -0.55 8.53 9.28 3f7oA1 ASN 133 HA -0.00 0.28 1.06 -0.75 4.76 5.34 3f7oA1 ASN 133 HB2 0.04 0.05 -0.15 -0.04 2.88 2.78 3f7oA1 ASN 133 HB3 0.05 -0.07 0.10 -0.04 2.79 2.83 3f7oA1 ASN 133 HD21 0.05 0.00 -0.13 -0.04 7.03 6.91 3f7oA1 ASN 133 HD22 0.05 -0.09 -0.26 -0.04 7.74 7.39 3f7oA1 MET 134 H 0.00 0.54 0.20 -0.55 8.47 8.66 3f7oA1 MET 134 HA 0.04 0.24 0.85 -0.75 4.52 4.90 3f7oA1 MET 134 HB2 -0.01 0.10 0.16 -0.04 2.15 2.36 3f7oA1 MET 134 HB3 0.02 -0.06 0.15 -0.04 2.03 2.10 3f7oA1 MET 134 HG2 0.03 0.04 0.06 -0.04 2.63 2.71 3f7oA1 MET 134 HG3 0.01 0.02 -0.38 -0.04 2.56 2.17 3f7oA1 MET 134 HE3 0.01 -0.02 -0.07 -0.04 2.10 1.98 3f7oA1 SER 135 H 0.08 0.26 -0.07 -0.55 8.46 8.18 3f7oA1 SER 135 HA 0.07 0.06 0.73 -0.75 4.49 4.59 3f7oA1 SER 135 HB2 0.14 0.00 0.15 -0.04 3.95 4.20 3f7oA1 SER 135 HB3 0.19 -0.11 0.22 -0.04 3.93 4.19 3f7oA1 LEU 136 H 0.04 0.51 -0.26 -0.55 8.37 8.11 3f7oA1 LEU 136 HA -0.01 0.10 0.63 -0.75 4.35 4.32 3f7oA1 LEU 136 HB2 -0.00 -0.01 0.07 -0.04 1.64 1.65 3f7oA1 LEU 136 HB3 0.01 0.02 -0.21 -0.04 1.64 1.42 3f7oA1 LEU 136 HG 0.04 -0.02 -0.14 -0.04 1.64 1.48 3f7oA1 LEU 136 HD13 0.06 0.01 -0.23 -0.04 0.93 0.73 3f7oA1 LEU 136 HD23 0.03 0.03 -0.12 -0.04 0.89 0.80 3f7oA1 GLY 137 H 0.00 0.26 0.21 -0.55 8.43 8.35 3f7oA1 GLY 137 HA2 0.08 0.29 0.62 -0.51 4.01 4.49 3f7oA1 GLY 137 HA3 0.02 0.03 0.34 -0.51 4.01 3.88 3f7oA1 GLY 138 H 0.18 0.43 0.35 -0.55 8.43 8.84 3f7oA1 GLY 138 HA2 0.13 0.08 0.50 -0.51 4.01 4.21 3f7oA1 GLY 138 HA3 0.17 0.02 0.44 -0.51 4.01 4.12 3f7oA1 GLY 139 H 0.16 0.08 0.19 -0.55 8.43 8.31 3f7oA1 GLY 139 HA2 0.03 0.20 0.57 -0.51 4.01 4.29 3f7oA1 GLY 139 HA3 0.07 0.04 0.39 -0.51 4.01 4.00 3f7oA1 LYS 140 H -0.10 0.36 0.21 -0.55 8.42 8.35 3f7oA1 LYS 140 HA -0.03 -0.08 0.16 -0.75 4.32 3.62 3f7oA1 LYS 140 HB2 -0.09 0.07 -0.30 -0.04 1.87 1.51 3f7oA1 LYS 140 HB3 -0.08 0.01 0.09 -0.04 1.79 1.77 3f7oA1 LYS 140 HG2 -0.06 0.06 -0.08 -0.04 1.46 1.34 3f7oA1 LYS 140 HG3 -0.05 -0.12 -0.46 -0.04 1.46 0.78 3f7oA1 LYS 140 HD2 -0.06 -0.14 -0.28 -0.04 1.69 1.17 3f7oA1 LYS 140 HD3 -0.05 0.02 -0.22 -0.04 1.68 1.40 3f7oA1 LYS 140 HE2 -0.03 -0.01 -0.08 -0.04 2.99 2.83 3f7oA1 LYS 140 HE3 -0.04 0.32 0.05 -0.04 2.99 3.27 3f7oA1 ALA 141 H -0.13 0.19 0.07 -0.55 8.40 7.97 3f7oA1 ALA 141 HA -0.09 0.19 0.76 -0.75 4.34 4.45 3f7oA1 ALA 141 HB3 -0.43 0.01 0.02 -0.04 1.41 0.97 3f7oA1 GLN 142 H -0.07 0.28 0.09 -0.55 8.47 8.22 3f7oA1 GLN 142 HA -0.07 0.12 0.40 -0.75 4.36 4.05 3f7oA1 GLN 142 HB2 -0.04 0.06 0.13 -0.04 2.15 2.25 3f7oA1 GLN 142 HB3 -0.04 0.03 0.03 -0.04 2.02 1.99 3f7oA1 GLN 142 HG2 -0.03 0.08 0.01 -0.04 2.40 2.41 3f7oA1 GLN 142 HG3 -0.04 0.01 -0.03 -0.04 2.39 2.29 3f7oA1 GLN 142 HE21 -0.03 0.07 -0.02 -0.04 6.97 6.95 3f7oA1 GLN 142 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 3f7oA1 SER 143 H -0.09 0.11 -0.15 -0.55 8.46 7.78 3f7oA1 SER 143 HA -0.06 0.13 0.31 -0.75 4.49 4.12 3f7oA1 SER 143 HB2 -0.06 0.06 -0.03 -0.04 3.95 3.89 3f7oA1 SER 143 HB3 -0.05 0.06 0.07 -0.04 3.93 3.97 3f7oA1 VAL 144 H -0.24 0.16 -0.44 -0.55 8.24 7.17 3f7oA1 VAL 144 HA -0.13 0.10 0.51 -0.75 4.13 3.85 3f7oA1 VAL 144 HB -0.34 0.09 0.08 -0.04 2.12 1.92 3f7oA1 VAL 144 HG13 -0.11 0.02 -0.19 -0.04 0.97 0.65 3f7oA1 VAL 144 HG23 -0.73 -0.00 -0.04 -0.04 0.95 0.13 3f7oA1 ASN 145 H -0.12 0.42 0.05 -0.55 8.53 8.33 3f7oA1 ASN 145 HA -0.06 0.06 0.47 -0.75 4.76 4.47 3f7oA1 ASN 145 HB2 -0.06 0.07 0.15 -0.04 2.88 3.00 3f7oA1 ASN 145 HB3 -0.04 0.02 0.06 -0.04 2.79 2.79 3f7oA1 ASN 145 HD21 -0.03 0.03 -0.15 -0.04 7.03 6.84 3f7oA1 ASN 145 HD22 -0.03 0.10 -0.24 -0.04 7.74 7.53 3f7oA1 ASP 146 H -0.07 0.61 -0.29 -0.55 8.40 8.11 3f7oA1 ASP 146 HA -0.03 0.06 0.42 -0.75 4.63 4.31 3f7oA1 ASP 146 HB2 -0.05 0.07 0.06 -0.04 2.71 2.75 3f7oA1 ASP 146 HB3 -0.03 0.00 -0.02 -0.04 2.70 2.61 3f7oA1 GLY 147 H -0.06 0.34 -0.14 -0.55 8.43 8.02 3f7oA1 GLY 147 HA2 -0.04 0.08 0.50 -0.51 4.01 4.05 3f7oA1 GLY 147 HA3 -0.05 0.02 0.34 -0.51 4.01 3.80 3f7oA1 ALA 148 H -0.05 0.49 -0.28 -0.55 8.40 8.01 3f7oA1 ALA 148 HA -0.04 0.03 0.43 -0.75 4.34 4.01 3f7oA1 ALA 148 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 3f7oA1 ALA 149 H -0.03 0.80 0.04 -0.55 8.40 8.67 3f7oA1 ALA 149 HA -0.01 -0.00 0.36 -0.75 4.34 3.93 3f7oA1 ALA 149 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 3f7oA1 ALA 150 H -0.03 0.41 -0.47 -0.55 8.40 7.77 3f7oA1 ALA 150 HA -0.01 0.01 0.38 -0.75 4.34 3.96 3f7oA1 ALA 150 HB3 -0.03 0.05 0.05 -0.04 1.41 1.44 3f7oA1 MET 151 H -0.03 0.37 -0.33 -0.55 8.47 7.93 3f7oA1 MET 151 HA -0.04 0.04 0.41 -0.75 4.52 4.18 3f7oA1 MET 151 HB2 -0.03 0.21 0.19 -0.04 2.15 2.48 3f7oA1 MET 151 HB3 -0.04 -0.02 -0.05 -0.04 2.03 1.88 3f7oA1 MET 151 HG2 -0.07 0.03 -0.01 -0.04 2.63 2.54 3f7oA1 MET 151 HG3 -0.05 0.11 0.04 -0.04 2.56 2.62 3f7oA1 MET 151 HE3 -0.11 0.03 -0.09 -0.04 2.10 1.89 3f7oA1 ILE 152 H -0.01 0.37 -0.12 -0.55 8.25 7.93 3f7oA1 ILE 152 HA 0.05 0.14 0.45 -0.75 4.18 4.07 3f7oA1 ILE 152 HB 0.01 0.19 0.18 -0.04 1.89 2.23 3f7oA1 ILE 152 HG12 -0.01 0.08 0.04 -0.04 1.49 1.57 3f7oA1 ILE 152 HG13 -0.00 -0.05 -0.32 -0.04 1.21 0.80 3f7oA1 ILE 152 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 3f7oA1 ILE 152 HD13 0.00 0.04 0.13 -0.04 0.88 1.00 3f7oA1 ARG 153 H 0.01 0.49 -0.14 -0.55 8.46 8.26 3f7oA1 ARG 153 HA 0.02 -0.02 0.36 -0.75 4.34 3.95 3f7oA1 ARG 153 HB2 0.00 0.04 0.11 -0.04 1.90 2.01 3f7oA1 ARG 153 HB3 -0.00 0.11 0.07 -0.04 1.80 1.93 3f7oA1 ARG 153 HG2 0.00 0.01 0.02 -0.04 1.67 1.66 3f7oA1 ARG 153 HG3 0.01 -0.02 0.11 -0.04 1.67 1.72 3f7oA1 ARG 153 HD2 0.00 -0.02 0.00 -0.04 3.22 3.16 3f7oA1 ARG 153 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.15 3f7oA1 ALA 154 H 0.00 0.38 -0.58 -0.55 8.40 7.66 3f7oA1 ALA 154 HA -0.00 0.11 0.75 -0.75 4.34 4.45 3f7oA1 ALA 154 HB3 -0.03 -0.00 0.10 -0.04 1.41 1.44 3f7oA1 GLY 155 H 0.06 0.50 -0.16 -0.55 8.43 8.29 3f7oA1 GLY 155 HA2 0.19 -0.13 0.32 -0.51 4.01 3.87 3f7oA1 GLY 155 HA3 0.08 0.15 0.68 -0.51 4.01 4.41 3f7oA1 VAL 156 H 0.06 0.40 0.03 -0.55 8.24 8.18 3f7oA1 VAL 156 HA 0.07 0.36 0.93 -0.75 4.13 4.73 3f7oA1 VAL 156 HB -0.01 -0.02 -0.06 -0.04 2.12 1.99 3f7oA1 VAL 156 HG13 0.01 -0.04 -0.57 -0.04 0.97 0.33 3f7oA1 VAL 156 HG23 -0.09 0.01 -0.19 -0.04 0.95 0.64 3f7oA1 PHE 157 H 0.41 0.58 0.29 -0.55 8.34 9.07 3f7oA1 PHE 157 HA 0.13 0.07 0.57 -0.75 4.62 4.64 3f7oA1 PHE 157 HB2 0.30 0.05 0.16 -0.04 3.15 3.62 3f7oA1 PHE 157 HB3 0.23 -0.03 0.31 -0.04 3.06 3.52 3f7oA1 PHE 157 HD2 0.08 0.14 0.10 -0.04 7.28 7.56 3f7oA1 PHE 157 HE2 0.05 0.01 -0.14 -0.04 7.38 7.26 3f7oA1 PHE 157 HZ 0.05 -0.01 -0.16 -0.04 7.32 7.16 3f7oA1 LEU 158 H -0.09 0.31 0.27 -0.55 8.37 8.31 3f7oA1 LEU 158 HA -0.20 0.15 0.88 -0.75 4.35 4.43 3f7oA1 LEU 158 HB2 -0.06 -0.01 -0.07 -0.04 1.64 1.45 3f7oA1 LEU 158 HB3 -0.08 0.02 0.12 -0.04 1.64 1.66 3f7oA1 LEU 158 HG -0.09 -0.06 -0.37 -0.04 1.64 1.08 3f7oA1 LEU 158 HD13 -0.06 0.02 -0.21 -0.04 0.93 0.65 3f7oA1 LEU 158 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.76 3f7oA1 ALA 159 H -0.25 0.65 0.37 -0.55 8.40 8.62 3f7oA1 ALA 159 HA -0.23 0.29 1.01 -0.75 4.34 4.65 3f7oA1 ALA 159 HB3 -0.22 -0.01 0.04 -0.04 1.41 1.18 3f7oA1 VAL 160 H -0.06 0.70 0.28 -0.55 8.24 8.61 3f7oA1 VAL 160 HA -0.02 0.12 0.98 -0.75 4.13 4.46 3f7oA1 VAL 160 HB -0.01 0.02 0.11 -0.04 2.12 2.20 3f7oA1 VAL 160 HG13 -0.05 0.01 -0.39 -0.04 0.97 0.51 3f7oA1 VAL 160 HG23 -0.02 0.02 -0.47 -0.04 0.95 0.44 3f7oA1 ALA 161 H 0.01 0.45 0.35 -0.55 8.40 8.67 3f7oA1 ALA 161 HA -0.00 0.16 0.64 -0.75 4.34 4.38 3f7oA1 ALA 161 HB3 0.03 -0.05 -0.04 -0.04 1.41 1.31 3f7oA1 ALA 162 H -0.04 0.68 0.37 -0.55 8.40 8.86 3f7oA1 ALA 162 HA -0.05 0.09 0.34 -0.75 4.34 3.96 3f7oA1 ALA 162 HB3 -0.10 -0.04 -0.05 -0.04 1.41 1.18 3f7oA1 GLY 163 H -0.02 0.04 -0.01 -0.55 8.43 7.89 3f7oA1 GLY 163 HA2 -0.12 0.03 0.19 -0.51 4.01 3.60 3f7oA1 GLY 163 HA3 -0.26 0.24 0.72 -0.51 4.01 4.20 3f7oA1 ASN 164 H -0.11 0.22 0.04 -0.55 8.53 8.13 3f7oA1 ASN 164 HA 0.23 0.21 0.80 -0.75 4.76 5.24 3f7oA1 ASN 164 HB2 -0.06 0.05 0.12 -0.04 2.88 2.96 3f7oA1 ASN 164 HB3 -0.06 0.07 0.21 -0.04 2.79 2.97 3f7oA1 ASN 164 HD21 -0.13 -0.12 0.11 -0.04 7.03 6.85 3f7oA1 ASN 164 HD22 -0.16 0.14 0.07 -0.04 7.74 7.74 3f7oA1 ASP 165 H -0.09 0.05 -0.25 -0.55 8.40 7.55 3f7oA1 ASP 165 HA 0.02 0.25 0.87 -0.75 4.63 5.02 3f7oA1 ASP 165 HB2 -0.09 -0.02 -0.08 -0.04 2.71 2.48 3f7oA1 ASP 165 HB3 0.03 0.06 0.06 -0.04 2.70 2.81 3f7oA1 ASN 166 H 0.06 0.56 -0.23 -0.55 8.53 8.38 3f7oA1 ASN 166 HA 0.13 0.28 -0.04 -0.75 4.76 4.38 3f7oA1 ASN 166 HB2 0.12 0.02 0.01 -0.04 2.88 2.99 3f7oA1 ASN 166 HB3 0.11 0.06 -0.06 -0.04 2.79 2.86 3f7oA1 ASN 166 HD21 0.09 -0.06 0.05 -0.04 7.03 7.08 3f7oA1 ASN 166 HD22 0.09 -0.04 0.05 -0.04 7.74 7.79 3f7oA1 ALA 167 H -0.12 -0.06 -0.41 -0.55 8.40 7.26 3f7oA1 ALA 167 HA -0.07 0.22 0.77 -0.75 4.34 4.51 3f7oA1 ALA 167 HB3 0.08 0.01 -0.11 -0.04 1.41 1.35 3f7oA1 ASN 168 H -0.13 0.16 0.11 -0.55 8.53 8.12 3f7oA1 ASN 168 HA -0.46 0.29 0.54 -0.75 4.76 4.39 3f7oA1 ASN 168 HB2 0.11 0.06 0.12 -0.04 2.88 3.12 3f7oA1 ASN 168 HB3 0.01 -0.03 0.14 -0.04 2.79 2.87 3f7oA1 ASN 168 HD21 0.11 -0.07 0.09 -0.04 7.03 7.11 3f7oA1 ASN 168 HD22 0.19 0.07 0.02 -0.04 7.74 7.98 3f7oA1 ALA 169 H -0.09 0.77 0.35 -0.55 8.40 8.88 3f7oA1 ALA 169 HA 0.17 0.07 0.29 -0.75 4.34 4.11 3f7oA1 ALA 169 HB3 -0.01 -0.00 -0.08 -0.04 1.41 1.28 3f7oA1 ALA 170 H 0.02 0.04 -0.34 -0.55 8.40 7.57 3f7oA1 ALA 170 HA 0.01 0.10 0.32 -0.75 4.34 4.02 3f7oA1 ALA 170 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 3f7oA1 ASN 171 H -0.05 0.27 -0.55 -0.55 8.53 7.66 3f7oA1 ASN 171 HA -0.17 0.16 0.80 -0.75 4.76 4.79 3f7oA1 ASN 171 HB2 -0.58 0.07 0.05 -0.04 2.88 2.38 3f7oA1 ASN 171 HB3 -0.42 -0.07 0.21 -0.04 2.79 2.47 3f7oA1 ASN 171 HD21 -0.06 0.01 -0.07 -0.04 7.03 6.86 3f7oA1 ASN 171 HD22 -0.11 0.04 -0.05 -0.04 7.74 7.57 3f7oA1 TYR 172 H 0.06 0.59 -0.08 -0.55 8.29 8.32 3f7oA1 TYR 172 HA 0.01 0.11 0.85 -0.75 4.56 4.78 3f7oA1 TYR 172 HB2 -0.01 0.06 0.03 -0.04 3.06 3.09 3f7oA1 TYR 172 HB3 0.01 0.06 0.20 -0.04 2.98 3.20 3f7oA1 TYR 172 HD2 -0.01 0.08 -0.15 -0.04 7.15 7.03 3f7oA1 TYR 172 HE2 -0.03 0.03 -0.17 -0.04 6.85 6.64 3f7oA1 SER 173 H 0.15 0.52 0.14 -0.55 8.46 8.73 3f7oA1 SER 173 HA 0.01 0.06 0.69 -0.75 4.49 4.50 3f7oA1 SER 173 HB2 -0.12 0.08 -0.01 -0.04 3.95 3.86 3f7oA1 SER 173 HB3 -0.11 0.01 0.03 -0.04 3.93 3.82 3f7oA1 PRO 174 HA -0.03 -0.03 0.26 -0.51 4.44 4.13 3f7oA1 PRO 174 HB2 -0.02 0.10 -0.03 -0.04 2.28 2.29 3f7oA1 PRO 174 HB3 -0.03 0.01 0.01 -0.04 2.02 1.97 3f7oA1 PRO 174 HG2 0.00 0.12 0.06 -0.04 2.03 2.18 3f7oA1 PRO 174 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 3f7oA1 PRO 174 HD2 0.04 0.27 0.54 -0.04 3.68 4.49 3f7oA1 PRO 174 HD3 0.02 -0.00 -0.07 -0.04 3.65 3.56 3f7oA1 ALA 175 H 0.03 0.10 -0.28 -0.55 8.40 7.70 3f7oA1 ALA 175 HA -0.00 0.07 0.20 -0.75 4.34 3.85 3f7oA1 ALA 175 HB3 0.05 0.02 -0.04 -0.04 1.41 1.40 3f7oA1 SER 176 H 0.03 0.55 0.02 -0.55 8.46 8.51 3f7oA1 SER 176 HA 0.01 0.07 0.38 -0.75 4.49 4.19 3f7oA1 SER 176 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.98 3f7oA1 SER 176 HB3 0.01 -0.00 0.08 -0.04 3.93 3.98 3f7oA1 GLU 177 H -0.01 0.29 -0.35 -0.55 8.60 7.98 3f7oA1 GLU 177 HA -0.02 0.01 0.49 -0.75 4.29 4.02 3f7oA1 GLU 177 HB2 -0.03 -0.17 0.18 -0.04 2.09 2.03 3f7oA1 GLU 177 HB3 -0.02 0.19 0.16 -0.04 1.99 2.28 3f7oA1 GLU 177 HG2 -0.02 0.04 0.04 -0.04 2.34 2.36 3f7oA1 GLU 177 HG3 -0.02 -0.17 -0.13 -0.04 2.34 1.99 3f7oA1 PRO 178 HA 0.01 0.14 0.42 -0.51 4.44 4.50 3f7oA1 PRO 178 HB2 0.00 -0.03 0.06 -0.04 2.28 2.27 3f7oA1 PRO 178 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 3f7oA1 PRO 178 HG2 -0.00 -0.03 0.11 -0.04 2.03 2.07 3f7oA1 PRO 178 HG3 0.00 0.09 0.15 -0.04 2.03 2.23 3f7oA1 PRO 178 HD2 -0.01 -0.03 0.24 -0.04 3.68 3.84 3f7oA1 PRO 178 HD3 -0.01 0.21 0.37 -0.04 3.65 4.18 3f7oA1 THR 179 H -0.00 -0.03 -0.21 -0.55 8.28 7.49 3f7oA1 THR 179 HA 0.02 0.15 0.49 -0.75 4.39 4.30 3f7oA1 THR 179 HB -0.00 -0.08 0.09 -0.04 4.32 4.28 3f7oA1 THR 179 HG23 0.00 0.00 -0.08 -0.04 1.22 1.11 3f7oA1 VAL 180 H -0.01 0.20 -0.27 -0.55 8.24 7.62 3f7oA1 VAL 180 HA -0.03 0.15 0.73 -0.75 4.13 4.22 3f7oA1 VAL 180 HB -0.07 0.02 -0.11 -0.04 2.12 1.92 3f7oA1 VAL 180 HG13 -0.04 -0.05 -0.15 -0.04 0.97 0.69 3f7oA1 VAL 180 HG23 -0.03 0.02 -0.22 -0.04 0.95 0.69 3f7oA1 CYS 181 H -0.12 0.63 0.31 -0.55 8.50 8.78 3f7oA1 CYS 181 HA 0.04 0.16 0.70 -0.75 4.58 4.73 3f7oA1 CYS 181 HB2 0.04 0.06 0.11 -0.04 2.97 3.13 3f7oA1 CYS 181 HB3 -0.07 -0.13 0.19 -0.04 2.97 2.91 3f7oA1 THR 182 H -0.01 0.33 0.20 -0.55 8.28 8.25 3f7oA1 THR 182 HA -0.04 0.14 0.67 -0.75 4.39 4.41 3f7oA1 THR 182 HB -0.04 -0.05 0.30 -0.04 4.32 4.49 3f7oA1 THR 182 HG23 -0.05 -0.05 -0.21 -0.04 1.22 0.87 3f7oA1 VAL 183 H -0.06 0.58 0.38 -0.55 8.24 8.60 3f7oA1 VAL 183 HA -0.15 0.36 1.22 -0.75 4.13 4.80 3f7oA1 VAL 183 HB -0.02 -0.17 -0.01 -0.04 2.12 1.88 3f7oA1 VAL 183 HG13 -0.01 0.08 -0.33 -0.04 0.97 0.66 3f7oA1 VAL 183 HG23 0.01 0.05 -0.21 -0.04 0.95 0.76 3f7oA1 GLY 184 H -0.61 0.86 0.46 -0.55 8.43 8.59 3f7oA1 GLY 184 HA2 -0.23 -0.03 0.84 -0.51 4.01 4.08 3f7oA1 GLY 184 HA3 -1.14 0.15 0.38 -0.51 4.01 2.89 3f7oA1 ALA 185 H 0.10 0.09 0.26 -0.55 8.40 8.31 3f7oA1 ALA 185 HA 0.13 0.44 1.12 -0.75 4.34 5.27 3f7oA1 ALA 185 HB3 0.16 -0.07 0.03 -0.04 1.41 1.49 3f7oA1 THR 186 H 0.17 0.49 0.27 -0.55 8.28 8.66 3f7oA1 THR 186 HA 0.12 0.23 0.95 -0.75 4.39 4.94 3f7oA1 THR 186 HB 0.20 -0.01 -0.37 -0.04 4.32 4.10 3f7oA1 THR 186 HG23 0.34 0.03 -0.31 -0.04 1.22 1.24 3f7oA1 THR 187 H 0.05 0.73 0.26 -0.55 8.28 8.77 3f7oA1 THR 187 HA 0.07 0.07 0.75 -0.75 4.39 4.52 3f7oA1 THR 187 HB -0.05 0.30 0.07 -0.04 4.32 4.60 3f7oA1 THR 187 HG23 -0.15 0.02 -0.13 -0.04 1.22 0.92 3f7oA1 SER 188 H -0.69 0.18 0.14 -0.55 8.46 7.54 3f7oA1 SER 188 HA -1.03 0.20 0.48 -0.75 4.49 3.39 3f7oA1 SER 188 HB2 -0.79 0.07 0.10 -0.04 3.95 3.29 3f7oA1 SER 188 HB3 -2.96 0.04 0.09 -0.04 3.93 1.05 3f7oA1 SER 189 H -0.23 -0.05 -0.44 -0.55 8.46 7.20 3f7oA1 SER 189 HA -0.12 0.23 0.68 -0.75 4.49 4.52 3f7oA1 SER 189 HB2 -0.08 0.08 0.10 -0.04 3.95 4.00 3f7oA1 SER 189 HB3 -0.13 -0.01 -0.02 -0.04 3.93 3.74 3f7oA1 ASP 190 H -0.09 0.30 -0.46 -0.55 8.40 7.60 3f7oA1 ASP 190 HA 0.01 0.10 0.25 -0.75 4.63 4.24 3f7oA1 ASP 190 HB2 -0.02 0.17 -0.21 -0.04 2.71 2.60 3f7oA1 ASP 190 HB3 -0.01 0.06 0.23 -0.04 2.70 2.93 3f7oA1 ALA 191 H -0.05 -0.08 -0.05 -0.55 8.40 7.68 3f7oA1 ALA 191 HA -0.07 0.23 0.97 -0.75 4.34 4.72 3f7oA1 ALA 191 HB3 -0.06 0.00 -0.10 -0.04 1.41 1.21 3f7oA1 ARG 192 H -0.10 0.55 0.24 -0.55 8.46 8.60 3f7oA1 ARG 192 HA -0.06 0.09 0.56 -0.75 4.34 4.18 3f7oA1 ARG 192 HB2 -0.21 0.00 -0.10 -0.04 1.90 1.55 3f7oA1 ARG 192 HB3 -0.08 -0.01 0.04 -0.04 1.80 1.71 3f7oA1 ARG 192 HG2 0.02 0.11 -0.21 -0.04 1.67 1.55 3f7oA1 ARG 192 HG3 0.21 -0.06 -0.00 -0.04 1.67 1.78 3f7oA1 ARG 192 HD2 0.26 0.05 -0.18 -0.04 3.22 3.31 3f7oA1 ARG 192 HD3 0.05 -0.04 -0.11 -0.04 3.22 3.08 3f7oA1 SER 193 H -0.07 0.54 0.19 -0.55 8.46 8.57 3f7oA1 SER 193 HA -0.20 0.00 0.34 -0.75 4.49 3.88 3f7oA1 SER 193 HB2 -0.88 -0.10 0.02 -0.04 3.95 2.95 3f7oA1 SER 193 HB3 -1.09 -0.05 -0.07 -0.04 3.93 2.69 3f7oA1 SER 194 H -0.16 0.09 0.13 -0.55 8.46 7.98 3f7oA1 SER 194 HA -0.06 0.17 0.26 -0.75 4.49 4.10 3f7oA1 SER 194 HB2 0.03 0.06 0.07 -0.04 3.95 4.07 3f7oA1 SER 194 HB3 -0.01 0.00 0.13 -0.04 3.93 4.02 3f7oA1 PHE 195 H -0.76 -0.10 -0.51 -0.55 8.34 6.41 3f7oA1 PHE 195 HA 0.05 0.24 0.56 -0.75 4.62 4.71 3f7oA1 PHE 195 HB2 0.02 0.03 -0.00 -0.04 3.15 3.15 3f7oA1 PHE 195 HB3 0.03 0.05 -0.04 -0.04 3.06 3.05 3f7oA1 PHE 195 HD2 0.03 0.02 -0.17 -0.04 7.28 7.12 3f7oA1 PHE 195 HE2 0.05 -0.07 -0.13 -0.04 7.38 7.20 3f7oA1 PHE 195 HZ 0.08 0.06 -0.18 -0.04 7.32 7.24 3f7oA1 SER 196 H -0.45 0.37 -0.13 -0.55 8.46 7.70 3f7oA1 SER 196 HA 0.13 -0.03 0.53 -0.75 4.49 4.37 3f7oA1 SER 196 HB2 -0.09 -0.18 0.26 -0.04 3.95 3.89 3f7oA1 SER 196 HB3 0.05 0.21 0.12 -0.04 3.93 4.27 3f7oA1 ASN 197 H 0.02 0.19 0.25 -0.55 8.53 8.43 3f7oA1 ASN 197 HA -0.19 0.05 0.49 -0.75 4.76 4.36 3f7oA1 ASN 197 HB2 -0.10 -0.15 -0.23 -0.04 2.88 2.37 3f7oA1 ASN 197 HB3 -0.16 0.03 -0.00 -0.04 2.79 2.62 3f7oA1 ASN 197 HD21 -0.70 -0.09 -0.13 -0.04 7.03 6.07 3f7oA1 ASN 197 HD22 -0.25 0.35 -0.09 -0.04 7.74 7.70 3f7oA1 TYR 198 H -0.70 0.41 0.19 -0.55 8.29 7.64 3f7oA1 TYR 198 HA 0.12 0.20 0.73 -0.75 4.56 4.86 3f7oA1 TYR 198 HB2 0.11 -0.09 0.06 -0.04 3.06 3.10 3f7oA1 TYR 198 HB3 0.15 0.16 -0.21 -0.04 2.98 3.03 3f7oA1 TYR 198 HD2 0.06 0.09 -0.35 -0.04 7.15 6.90 3f7oA1 TYR 198 HE2 0.04 0.11 -0.24 -0.04 6.85 6.72 3f7oA1 GLY 199 H 0.30 0.25 0.07 -0.55 8.43 8.51 3f7oA1 GLY 199 HA2 0.20 0.11 0.25 -0.51 4.01 4.06 3f7oA1 GLY 199 HA3 0.11 0.04 0.98 -0.51 4.01 4.64 3f7oA1 ASN 200 H 0.07 0.10 0.15 -0.55 8.53 8.30 3f7oA1 ASN 200 HA 0.03 0.27 0.59 -0.75 4.76 4.89 3f7oA1 ASN 200 HB2 0.02 0.05 0.04 -0.04 2.88 2.95 3f7oA1 ASN 200 HB3 0.03 0.08 0.19 -0.04 2.79 3.05 3f7oA1 ASN 200 HD21 0.02 -0.03 0.04 -0.04 7.03 7.02 3f7oA1 ASN 200 HD22 0.02 0.11 -0.07 -0.04 7.74 7.76 3f7oA1 LEU 201 H 0.03 -0.12 -0.33 -0.55 8.37 7.41 3f7oA1 LEU 201 HA 0.01 0.21 0.46 -0.75 4.35 4.28 3f7oA1 LEU 201 HB2 0.01 -0.22 -0.09 -0.04 1.64 1.30 3f7oA1 LEU 201 HB3 0.00 0.20 -0.07 -0.04 1.64 1.73 3f7oA1 LEU 201 HG 0.01 -0.09 -0.06 -0.04 1.64 1.46 3f7oA1 LEU 201 HD13 0.01 -0.06 0.04 -0.04 0.93 0.87 3f7oA1 LEU 201 HD23 0.00 0.04 -0.13 -0.04 0.89 0.76 3f7oA1 VAL 202 H 0.01 0.33 -0.49 -0.55 8.24 7.54 3f7oA1 VAL 202 HA -0.07 0.04 0.58 -0.75 4.13 3.94 3f7oA1 VAL 202 HB -0.02 0.07 0.04 -0.04 2.12 2.17 3f7oA1 VAL 202 HG13 -0.45 -0.03 -0.18 -0.04 0.97 0.27 3f7oA1 VAL 202 HG23 -0.06 -0.03 -0.29 -0.04 0.95 0.54 3f7oA1 ASP 203 H -0.05 0.40 0.31 -0.55 8.40 8.52 3f7oA1 ASP 203 HA -0.02 0.22 0.85 -0.75 4.63 4.93 3f7oA1 ASP 203 HB2 0.05 -0.04 0.11 -0.04 2.71 2.78 3f7oA1 ASP 203 HB3 0.07 -0.01 0.11 -0.04 2.70 2.84 3f7oA1 ILE 204 H -0.11 0.25 0.17 -0.55 8.25 8.01 3f7oA1 ILE 204 HA 0.17 0.13 0.45 -0.75 4.18 4.18 3f7oA1 ILE 204 HB 0.16 0.19 -0.26 -0.04 1.89 1.94 3f7oA1 ILE 204 HG12 0.15 -0.04 -0.13 -0.04 1.49 1.43 3f7oA1 ILE 204 HG13 0.18 0.03 0.04 -0.04 1.21 1.43 3f7oA1 ILE 204 HG23 0.07 -0.03 -0.26 -0.04 0.93 0.67 3f7oA1 ILE 204 HD13 0.27 0.01 -0.23 -0.04 0.88 0.88 3f7oA1 PHE 205 H 0.31 0.48 0.23 -0.55 8.34 8.81 3f7oA1 PHE 205 HA 0.06 0.21 0.98 -0.75 4.62 5.11 3f7oA1 PHE 205 HB2 0.08 0.28 0.08 -0.04 3.15 3.55 3f7oA1 PHE 205 HB3 0.06 -0.09 -0.16 -0.04 3.06 2.83 3f7oA1 PHE 205 HD2 0.03 0.01 -0.36 -0.04 7.28 6.92 3f7oA1 PHE 205 HE2 0.01 0.03 -0.06 -0.04 7.38 7.32 3f7oA1 PHE 205 HZ 0.06 -0.02 -0.01 -0.04 7.32 7.31 3f7oA1 ALA 206 H 0.13 0.45 0.28 -0.55 8.40 8.72 3f7oA1 ALA 206 HA 0.06 0.17 0.60 -0.75 4.34 4.41 3f7oA1 ALA 206 HB3 0.02 0.05 -0.05 -0.04 1.41 1.38 3f7oA1 PRO 207 HA -0.01 0.01 0.45 -0.51 4.44 4.38 3f7oA1 PRO 207 HB2 -1.46 0.06 0.11 -0.04 2.28 0.95 3f7oA1 PRO 207 HB3 -1.61 -0.03 0.05 -0.04 2.02 0.38 3f7oA1 PRO 207 HG2 -0.57 0.36 0.20 -0.04 2.03 1.99 3f7oA1 PRO 207 HG3 -0.39 0.03 0.06 -0.04 2.03 1.69 3f7oA1 PRO 207 HD2 -0.54 0.15 0.17 -0.04 3.68 3.42 3f7oA1 PRO 207 HD3 -0.12 0.19 0.18 -0.04 3.65 3.86 3f7oA1 GLY 208 H 0.22 0.46 0.45 -0.55 8.43 9.01 3f7oA1 GLY 208 HA2 0.12 0.18 0.76 -0.51 4.01 4.55 3f7oA1 GLY 208 HA3 0.19 -0.11 0.39 -0.51 4.01 3.96 3f7oA1 SER 209 H 0.45 0.32 0.24 -0.55 8.46 8.93 3f7oA1 SER 209 HA 0.32 0.06 1.06 -0.75 4.49 5.18 3f7oA1 SER 209 HB2 0.24 0.01 0.15 -0.04 3.95 4.31 3f7oA1 SER 209 HB3 0.19 0.05 0.02 -0.04 3.93 4.15 3f7oA1 ASN 210 H 0.20 0.08 -0.02 -0.55 8.53 8.24 3f7oA1 ASN 210 HA 0.15 0.03 0.09 -0.75 4.76 4.27 3f7oA1 ASN 210 HB2 0.33 0.15 -0.08 -0.04 2.88 3.24 3f7oA1 ASN 210 HB3 0.18 0.04 0.11 -0.04 2.79 3.07 3f7oA1 ASN 210 HD21 0.07 0.02 -0.03 -0.04 7.03 7.04 3f7oA1 ASN 210 HD22 0.08 0.05 -0.03 -0.04 7.74 7.80 3f7oA1 ILE 211 H 0.18 0.34 -0.19 -0.55 8.25 8.03 3f7oA1 ILE 211 HA 0.09 0.09 0.63 -0.75 4.18 4.24 3f7oA1 ILE 211 HB 0.22 -0.01 0.03 -0.04 1.89 2.09 3f7oA1 ILE 211 HG12 0.10 0.21 -0.35 -0.04 1.49 1.41 3f7oA1 ILE 211 HG13 -0.05 0.02 -0.38 -0.04 1.21 0.76 3f7oA1 ILE 211 HG23 0.07 0.03 -0.23 -0.04 0.93 0.76 3f7oA1 ILE 211 HD13 0.21 -0.19 -0.82 -0.04 0.88 0.03 3f7oA1 LEU 212 H 0.06 0.14 0.21 -0.55 8.37 8.22 3f7oA1 LEU 212 HA -0.00 0.19 0.75 -0.75 4.35 4.53 3f7oA1 LEU 212 HB2 0.06 -0.03 0.04 -0.04 1.64 1.67 3f7oA1 LEU 212 HB3 0.09 -0.02 0.18 -0.04 1.64 1.85 3f7oA1 LEU 212 HG -0.33 0.01 -0.28 -0.04 1.64 1.01 3f7oA1 LEU 212 HD13 -0.10 0.01 -0.14 -0.04 0.93 0.66 3f7oA1 LEU 212 HD23 0.21 0.01 -0.06 -0.04 0.89 1.00 3f7oA1 SER 213 H -0.24 0.56 0.40 -0.55 8.46 8.64 3f7oA1 SER 213 HA -0.57 0.13 0.54 -0.75 4.49 3.83 3f7oA1 SER 213 HB2 -0.56 0.08 -0.32 -0.04 3.95 3.12 3f7oA1 SER 213 HB3 -1.46 -0.04 0.01 -0.04 3.93 2.40 3f7oA1 THR 214 H -0.32 0.08 0.15 -0.55 8.28 7.64 3f7oA1 THR 214 HA -0.30 0.22 0.57 -0.75 4.39 4.12 3f7oA1 THR 214 HB -0.62 -0.02 -0.03 -0.04 4.32 3.61 3f7oA1 THR 214 HG23 -0.77 0.01 0.02 -0.04 1.22 0.44 3f7oA1 TRP 215 H 0.15 0.78 0.14 -0.55 7.97 8.49 3f7oA1 TRP 215 HA 0.04 0.03 0.54 -0.75 4.62 4.48 3f7oA1 TRP 215 HB2 0.02 0.03 -0.53 -0.04 3.23 2.71 3f7oA1 TRP 215 HB3 0.02 -0.01 -0.53 -0.04 3.23 2.67 3f7oA1 TRP 215 HD1 0.03 0.21 -0.16 -0.04 7.22 7.26 3f7oA1 TRP 215 HE1 0.02 0.04 -0.06 -0.04 10.20 10.16 3f7oA1 TRP 215 HE3 0.15 0.14 -0.05 -0.04 7.59 7.79 3f7oA1 TRP 215 HZ2 0.01 0.10 0.03 -0.04 7.44 7.54 3f7oA1 TRP 215 HZ3 -0.09 -0.02 -0.22 -0.04 7.13 6.76 3f7oA1 TRP 215 HH2 -0.00 -0.01 -0.07 -0.04 7.19 7.07 3f7oA1 ILE 216 H -1.16 0.09 0.03 -0.55 8.25 6.66 3f7oA1 ILE 216 HA -0.05 -0.01 0.44 -0.75 4.18 3.80 3f7oA1 ILE 216 HB -0.15 0.09 0.01 -0.04 1.89 1.79 3f7oA1 ILE 216 HG12 -0.51 -0.07 -0.35 -0.04 1.49 0.52 3f7oA1 ILE 216 HG13 -1.30 -0.06 -0.00 -0.04 1.21 -0.19 3f7oA1 ILE 216 HG23 -0.32 -0.03 -0.07 -0.04 0.93 0.47 3f7oA1 ILE 216 HD13 0.02 0.05 -0.23 -0.04 0.88 0.67 3f7oA1 GLY 217 H 0.02 0.09 0.19 -0.55 8.43 8.18 3f7oA1 GLY 217 HA2 0.03 0.04 0.32 -0.51 4.01 3.88 3f7oA1 GLY 217 HA3 0.08 0.19 0.63 -0.51 4.01 4.40 3f7oA1 GLY 218 H 0.07 -0.02 0.04 -0.55 8.43 7.98 3f7oA1 GLY 218 HA2 -0.42 -0.05 0.34 -0.51 4.01 3.38 3f7oA1 GLY 218 HA3 -0.13 0.11 0.47 -0.51 4.01 3.95 3f7oA1 THR 219 H 0.21 0.13 -0.53 -0.55 8.28 7.55 3f7oA1 THR 219 HA 0.12 0.28 0.97 -0.75 4.39 5.00 3f7oA1 THR 219 HB 0.17 0.07 0.11 -0.04 4.32 4.63 3f7oA1 THR 219 HG23 0.05 0.01 0.03 -0.04 1.22 1.28 3f7oA1 THR 220 H 0.06 0.33 0.20 -0.55 8.28 8.33 3f7oA1 THR 220 HA -0.03 0.18 0.82 -0.75 4.39 4.61 3f7oA1 THR 220 HB -0.34 0.07 0.01 -0.04 4.32 4.02 3f7oA1 THR 220 HG23 -0.21 -0.02 -0.27 -0.04 1.22 0.68 3f7oA1 ASN 221 H -0.06 0.64 0.28 -0.55 8.53 8.85 3f7oA1 ASN 221 HA -0.26 0.13 0.64 -0.75 4.76 4.51 3f7oA1 ASN 221 HB2 -1.07 0.01 -0.26 -0.04 2.88 1.52 3f7oA1 ASN 221 HB3 -0.34 -0.01 -0.13 -0.04 2.79 2.28 3f7oA1 ASN 221 HD21 -0.97 0.01 -0.06 -0.04 7.03 5.97 3f7oA1 ASN 221 HD22 -3.32 -0.04 -0.08 -0.04 7.74 4.26 3f7oA1 THR 222 H -0.18 0.22 0.06 -0.55 8.28 7.83 3f7oA1 THR 222 HA 0.08 0.44 0.85 -0.75 4.39 5.00 3f7oA1 THR 222 HB -0.03 -0.02 0.07 -0.04 4.32 4.30 3f7oA1 THR 222 HG23 0.07 -0.01 -0.45 -0.04 1.22 0.79 3f7oA1 ILE 223 H 0.03 0.52 0.12 -0.55 8.25 8.37 3f7oA1 ILE 223 HA -0.09 0.18 0.88 -0.75 4.18 4.40 3f7oA1 ILE 223 HB -0.17 0.02 -0.02 -0.04 1.89 1.67 3f7oA1 ILE 223 HG12 -0.61 0.01 -0.14 -0.04 1.49 0.71 3f7oA1 ILE 223 HG13 -0.61 0.02 -0.15 -0.04 1.21 0.43 3f7oA1 ILE 223 HG23 -0.24 -0.00 -0.13 -0.04 0.93 0.52 3f7oA1 ILE 223 HD13 -0.53 -0.01 -0.14 -0.04 0.88 0.16 3f7oA1 SER 224 H -0.07 0.23 0.21 -0.55 8.46 8.28 3f7oA1 SER 224 HA 0.12 0.33 1.12 -0.75 4.49 5.30 3f7oA1 SER 224 HB2 -0.01 0.05 0.13 -0.04 3.95 4.08 3f7oA1 SER 224 HB3 0.32 0.04 0.17 -0.04 3.93 4.42 3f7oA1 GLY 225 H 0.22 0.83 0.41 -0.55 8.43 9.35 3f7oA1 GLY 225 HA2 -0.44 0.06 0.37 -0.51 4.01 3.50 3f7oA1 GLY 225 HA3 -0.11 0.11 0.54 -0.51 4.01 4.05 3f7oA1 THR 226 H 0.15 0.24 0.10 -0.55 8.28 8.22 3f7oA1 THR 226 HA 0.17 0.15 0.54 -0.75 4.39 4.50 3f7oA1 THR 226 HB 0.05 0.14 0.29 -0.04 4.32 4.76 3f7oA1 THR 226 HG23 0.18 0.02 0.20 -0.04 1.22 1.59 3f7oA1 SER 227 H 0.08 0.07 -0.43 -0.55 8.46 7.63 3f7oA1 SER 227 HA 0.08 0.08 0.53 -0.75 4.49 4.44 3f7oA1 SER 227 HB2 -0.04 0.06 -0.18 -0.04 3.95 3.75 3f7oA1 SER 227 HB3 0.14 0.04 0.13 -0.04 3.93 4.20 3f7oA1 MET 228 H 0.10 0.31 -0.44 -0.55 8.47 7.90 3f7oA1 MET 228 HA 0.14 0.17 0.69 -0.75 4.52 4.77 3f7oA1 MET 228 HB2 0.14 0.12 0.21 -0.04 2.15 2.59 3f7oA1 MET 228 HB3 0.18 0.07 -0.03 -0.04 2.03 2.20 3f7oA1 MET 228 HG2 0.14 0.27 -0.05 -0.04 2.63 2.95 3f7oA1 MET 228 HG3 0.26 0.04 -0.12 -0.04 2.56 2.69 3f7oA1 MET 228 HE3 -0.26 0.03 -0.33 -0.04 2.10 1.51 3f7oA1 ALA 229 H 0.12 -0.04 -0.10 -0.55 8.40 7.83 3f7oA1 ALA 229 HA 0.03 0.47 0.40 -0.75 4.34 4.48 3f7oA1 ALA 229 HB3 0.06 -0.05 -0.07 -0.04 1.41 1.31 3f7oA1 THR 230 H 0.08 0.23 -0.24 -0.55 8.28 7.80 3f7oA1 THR 230 HA 0.06 0.09 0.26 -0.75 4.39 4.04 3f7oA1 THR 230 HB 0.05 0.02 -0.04 -0.04 4.32 4.31 3f7oA1 THR 230 HG23 0.01 -0.02 -0.37 -0.04 1.22 0.80 3f7oA1 PRO 231 HA 0.03 0.00 0.44 -0.51 4.44 4.40 3f7oA1 PRO 231 HB2 -0.05 0.04 -0.07 -0.04 2.28 2.15 3f7oA1 PRO 231 HB3 0.01 -0.04 0.04 -0.04 2.02 1.98 3f7oA1 PRO 231 HG2 0.01 0.23 -0.16 -0.04 2.03 2.07 3f7oA1 PRO 231 HG3 0.03 -0.01 0.05 -0.04 2.03 2.07 3f7oA1 PRO 231 HD2 0.11 -0.13 -0.85 -0.04 3.68 2.77 3f7oA1 PRO 231 HD3 0.05 0.07 -0.07 -0.04 3.65 3.67 3f7oA1 HIS 232 H 0.17 0.32 -0.81 -0.55 8.41 7.54 3f7oA1 HIS 232 HA -0.06 0.15 0.44 -0.75 4.63 4.41 3f7oA1 HIS 232 HB2 -0.01 0.33 0.10 -0.04 3.26 3.64 3f7oA1 HIS 232 HB3 -0.04 -0.03 -0.04 -0.04 3.20 3.04 3f7oA1 HIS 232 HD2 -0.21 0.06 -0.08 -0.04 6.97 6.70 3f7oA1 HIS 232 HE1 -0.16 -0.14 -0.08 -0.04 7.75 7.31 3f7oA1 ILE 233 H 0.13 0.26 -0.23 -0.55 8.25 7.86 3f7oA1 ILE 233 HA 0.15 0.12 0.50 -0.75 4.18 4.20 3f7oA1 ILE 233 HB 0.11 0.10 0.11 -0.04 1.89 2.17 3f7oA1 ILE 233 HG12 0.11 0.11 -0.11 -0.04 1.49 1.56 3f7oA1 ILE 233 HG13 0.10 -0.03 -0.19 -0.04 1.21 1.05 3f7oA1 ILE 233 HG23 0.27 0.00 -0.22 -0.04 0.93 0.95 3f7oA1 ILE 233 HD13 0.13 0.02 -0.17 -0.04 0.88 0.82 3f7oA1 VAL 234 H 0.11 0.48 0.03 -0.55 8.24 8.32 3f7oA1 VAL 234 HA 0.34 0.09 0.36 -0.75 4.13 4.16 3f7oA1 VAL 234 HB 0.08 0.00 -0.05 -0.04 2.12 2.10 3f7oA1 VAL 234 HG13 0.11 -0.00 -0.23 -0.04 0.97 0.81 3f7oA1 VAL 234 HG23 0.02 0.07 -0.03 -0.04 0.95 0.97 3f7oA1 GLY 235 H 0.07 0.32 -0.49 -0.55 8.43 7.78 3f7oA1 GLY 235 HA2 0.08 0.05 0.45 -0.51 4.01 4.08 3f7oA1 GLY 235 HA3 0.02 0.16 0.31 -0.51 4.01 3.99 3f7oA1 LEU 236 H 0.09 0.39 -0.30 -0.55 8.37 8.00 3f7oA1 LEU 236 HA 0.06 0.03 0.37 -0.75 4.35 4.06 3f7oA1 LEU 236 HB2 0.05 0.08 0.12 -0.04 1.64 1.86 3f7oA1 LEU 236 HB3 0.11 0.04 0.22 -0.04 1.64 1.96 3f7oA1 LEU 236 HG 0.06 -0.00 -0.21 -0.04 1.64 1.44 3f7oA1 LEU 236 HD13 0.04 0.01 -0.05 -0.04 0.93 0.90 3f7oA1 LEU 236 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.87 3f7oA1 GLY 237 H 0.15 0.52 -0.31 -0.55 8.43 8.24 3f7oA1 GLY 237 HA2 -0.10 0.04 0.37 -0.51 4.01 3.80 3f7oA1 GLY 237 HA3 -0.14 0.06 0.23 -0.51 4.01 3.65 3f7oA1 ALA 238 H 0.15 0.41 -0.17 -0.55 8.40 8.24 3f7oA1 ALA 238 HA 0.13 0.04 0.33 -0.75 4.34 4.08 3f7oA1 ALA 238 HB3 0.11 0.04 0.02 -0.04 1.41 1.54 3f7oA1 TYR 239 H 0.21 0.57 -0.28 -0.55 8.29 8.23 3f7oA1 TYR 239 HA 0.02 -0.13 0.32 -0.75 4.56 4.01 3f7oA1 TYR 239 HB2 0.03 0.01 -0.08 -0.04 3.06 2.98 3f7oA1 TYR 239 HB3 0.03 0.24 0.14 -0.04 2.98 3.34 3f7oA1 TYR 239 HD2 0.03 0.04 -0.06 -0.04 7.15 7.12 3f7oA1 TYR 239 HE2 0.02 0.15 0.08 -0.04 6.85 7.05 3f7oA1 LEU 240 H 0.15 0.56 -0.10 -0.55 8.37 8.43 3f7oA1 LEU 240 HA -0.14 0.02 0.47 -0.75 4.35 3.96 3f7oA1 LEU 240 HB2 -0.02 0.06 0.11 -0.04 1.64 1.75 3f7oA1 LEU 240 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.57 3f7oA1 LEU 240 HG 0.22 0.17 0.06 -0.04 1.64 2.05 3f7oA1 LEU 240 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 3f7oA1 LEU 240 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.93 3f7oA1 ALA 241 H 0.02 0.50 -0.38 -0.55 8.40 7.99 3f7oA1 ALA 241 HA 0.03 0.07 0.22 -0.75 4.34 3.91 3f7oA1 ALA 241 HB3 0.19 0.07 0.08 -0.04 1.41 1.71 3f7oA1 GLY 242 H -0.05 0.41 -0.18 -0.55 8.43 8.06 3f7oA1 GLY 242 HA2 -0.02 0.14 0.52 -0.51 4.01 4.14 3f7oA1 GLY 242 HA3 -0.05 -0.07 0.19 -0.51 4.01 3.57 3f7oA1 LEU 243 H -0.17 0.13 -0.50 -0.55 8.37 7.29 3f7oA1 LEU 243 HA -0.15 0.10 0.76 -0.75 4.35 4.30 3f7oA1 LEU 243 HB2 -0.54 0.06 0.07 -0.04 1.64 1.19 3f7oA1 LEU 243 HB3 -0.29 0.05 0.14 -0.04 1.64 1.49 3f7oA1 LEU 243 HG -0.43 -0.11 0.01 -0.04 1.64 1.07 3f7oA1 LEU 243 HD13 -0.10 0.01 -0.06 -0.04 0.93 0.74 3f7oA1 LEU 243 HD23 -0.15 -0.01 0.04 -0.04 0.89 0.73 3f7oA1 GLU 244 H -0.09 0.72 0.18 -0.55 8.60 8.86 3f7oA1 GLU 244 HA -0.04 0.14 0.92 -0.75 4.29 4.56 3f7oA1 GLU 244 HB2 -0.04 0.15 0.07 -0.04 2.09 2.22 3f7oA1 GLU 244 HB3 -0.03 -0.08 0.13 -0.04 1.99 1.97 3f7oA1 GLU 244 HG2 -0.03 -0.03 -0.07 -0.04 2.34 2.17 3f7oA1 GLU 244 HG3 -0.07 -0.02 0.06 -0.04 2.34 2.26 3f7oA1 GLY 245 H -0.02 0.09 -0.14 -0.55 8.43 7.82 3f7oA1 GLY 245 HA2 0.03 0.10 0.39 -0.51 4.01 4.02 3f7oA1 GLY 245 HA3 0.02 0.10 0.67 -0.51 4.01 4.29 3f7oA1 PHE 246 H 0.18 0.16 0.16 -0.55 8.34 8.29 3f7oA1 PHE 246 HA -0.03 0.07 0.52 -0.75 4.62 4.42 3f7oA1 PHE 246 HB2 -0.00 0.25 0.06 -0.04 3.15 3.41 3f7oA1 PHE 246 HB3 -0.00 -0.03 0.10 -0.04 3.06 3.09 3f7oA1 PHE 246 HD2 0.01 0.05 -0.04 -0.04 7.28 7.25 3f7oA1 PHE 246 HE2 0.07 -0.06 -0.03 -0.04 7.38 7.31 3f7oA1 PHE 246 HZ 0.11 -0.09 -0.21 -0.04 7.32 7.09 3f7oA1 PRO 247 HA -0.09 0.15 0.57 -0.51 4.44 4.56 3f7oA1 PRO 247 HB2 -0.13 -0.08 -0.03 -0.04 2.28 2.00 3f7oA1 PRO 247 HB3 -0.11 0.12 -0.01 -0.04 2.02 1.99 3f7oA1 PRO 247 HG2 -0.35 -0.06 -0.26 -0.04 2.03 1.31 3f7oA1 PRO 247 HG3 -0.21 0.05 -0.09 -0.04 2.03 1.74 3f7oA1 PRO 247 HD2 -0.71 0.03 0.22 -0.04 3.68 3.17 3f7oA1 PRO 247 HD3 -0.20 0.43 0.28 -0.04 3.65 4.11 3f7oA1 GLY 248 H -1.09 0.21 -0.09 -0.55 8.43 6.92 3f7oA1 GLY 248 HA2 -0.04 0.11 0.29 -0.51 4.01 3.86 3f7oA1 GLY 248 HA3 -0.12 0.12 0.74 -0.51 4.01 4.24 3f7oA1 ALA 249 H 0.07 0.21 0.13 -0.55 8.40 8.27 3f7oA1 ALA 249 HA 0.18 0.16 0.46 -0.75 4.34 4.39 3f7oA1 ALA 249 HB3 0.21 0.04 -0.07 -0.04 1.41 1.55 3f7oA1 GLN 250 H 0.04 0.11 0.06 -0.55 8.47 8.14 3f7oA1 GLN 250 HA 0.11 0.24 0.61 -0.75 4.36 4.57 3f7oA1 GLN 250 HB2 0.03 -0.02 0.03 -0.04 2.15 2.14 3f7oA1 GLN 250 HB3 0.04 0.06 0.04 -0.04 2.02 2.12 3f7oA1 GLN 250 HG2 0.05 0.26 0.08 -0.04 2.40 2.75 3f7oA1 GLN 250 HG3 0.05 -0.09 0.05 -0.04 2.39 2.36 3f7oA1 GLN 250 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.94 3f7oA1 GLN 250 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.66 3f7oA1 ALA 251 H -0.04 0.03 -0.31 -0.55 8.40 7.53 3f7oA1 ALA 251 HA -0.03 0.09 0.37 -0.75 4.34 4.02 3f7oA1 ALA 251 HB3 -0.09 0.04 -0.18 -0.04 1.41 1.13 3f7oA1 LEU 252 H -0.14 0.19 -0.74 -0.55 8.37 7.13 3f7oA1 LEU 252 HA -0.26 0.13 0.49 -0.75 4.35 3.96 3f7oA1 LEU 252 HB2 -0.55 0.17 0.12 -0.04 1.64 1.34 3f7oA1 LEU 252 HB3 -0.51 0.08 0.07 -0.04 1.64 1.24 3f7oA1 LEU 252 HG -1.08 -0.05 -0.08 -0.04 1.64 0.39 3f7oA1 LEU 252 HD13 -0.27 0.01 0.05 -0.04 0.93 0.67 3f7oA1 LEU 252 HD23 -0.41 -0.01 -0.02 -0.04 0.89 0.42 3f7oA1 CYS 253 H 0.06 0.22 -0.35 -0.55 8.50 7.88 3f7oA1 CYS 253 HA 0.18 0.07 0.46 -0.75 4.58 4.53 3f7oA1 CYS 253 HB2 0.39 0.03 0.10 -0.04 2.97 3.45 3f7oA1 CYS 253 HB3 0.14 0.16 0.10 -0.04 2.97 3.33 3f7oA1 LYS 254 H 0.03 0.39 -0.20 -0.55 8.42 8.08 3f7oA1 LYS 254 HA 0.06 0.06 0.41 -0.75 4.32 4.10 3f7oA1 LYS 254 HB2 -0.01 0.09 0.14 -0.04 1.87 2.05 3f7oA1 LYS 254 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.75 3f7oA1 LYS 254 HG2 0.05 -0.02 -0.00 -0.04 1.46 1.44 3f7oA1 LYS 254 HG3 0.04 0.27 0.07 -0.04 1.46 1.80 3f7oA1 LYS 254 HD2 0.00 -0.12 -0.21 -0.04 1.69 1.33 3f7oA1 LYS 254 HD3 0.01 0.00 -0.05 -0.04 1.68 1.61 3f7oA1 LYS 254 HE2 0.03 0.00 -0.05 -0.04 2.99 2.93 3f7oA1 LYS 254 HE3 0.03 0.04 -0.10 -0.04 2.99 2.92 3f7oA1 ARG 255 H -0.05 0.44 -0.30 -0.55 8.46 8.00 3f7oA1 ARG 255 HA -0.02 0.03 0.37 -0.75 4.34 3.97 3f7oA1 ARG 255 HB2 -0.07 0.04 0.11 -0.04 1.90 1.94 3f7oA1 ARG 255 HB3 -0.11 0.04 0.14 -0.04 1.80 1.83 3f7oA1 ARG 255 HG2 -0.07 0.03 -0.04 -0.04 1.67 1.56 3f7oA1 ARG 255 HG3 -0.03 -0.00 -0.27 -0.04 1.67 1.33 3f7oA1 ARG 255 HD2 -0.01 -0.06 0.08 -0.04 3.22 3.19 3f7oA1 ARG 255 HD3 -0.03 0.01 0.01 -0.04 3.22 3.17 3f7oA1 ILE 256 H -0.02 0.33 -0.47 -0.55 8.25 7.54 3f7oA1 ILE 256 HA 0.04 0.07 0.45 -0.75 4.18 3.99 3f7oA1 ILE 256 HB 0.07 0.11 0.16 -0.04 1.89 2.19 3f7oA1 ILE 256 HG12 0.00 -0.04 -0.03 -0.04 1.49 1.39 3f7oA1 ILE 256 HG13 -0.11 0.17 0.07 -0.04 1.21 1.30 3f7oA1 ILE 256 HG23 0.13 -0.03 -0.14 -0.04 0.93 0.85 3f7oA1 ILE 256 HD13 -0.08 -0.06 -0.06 -0.04 0.88 0.64 3f7oA1 GLN 257 H 0.08 0.44 -0.24 -0.55 8.47 8.21 3f7oA1 GLN 257 HA 0.14 -0.01 0.39 -0.75 4.36 4.13 3f7oA1 GLN 257 HB2 0.11 0.09 0.07 -0.04 2.15 2.38 3f7oA1 GLN 257 HB3 0.27 -0.08 0.07 -0.04 2.02 2.24 3f7oA1 GLN 257 HG2 0.31 0.14 0.09 -0.04 2.40 2.90 3f7oA1 GLN 257 HG3 0.16 0.33 0.12 -0.04 2.39 2.96 3f7oA1 GLN 257 HE21 0.11 -0.08 0.02 -0.04 6.97 6.98 3f7oA1 GLN 257 HE22 0.14 0.28 0.16 -0.04 7.69 8.22 3f7oA1 THR 258 H 0.01 0.26 -0.47 -0.55 8.28 7.54 3f7oA1 THR 258 HA -0.07 0.04 0.53 -0.75 4.39 4.14 3f7oA1 THR 258 HB 0.00 0.09 0.14 -0.04 4.32 4.51 3f7oA1 THR 258 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.07 3f7oA1 LEU 259 H 0.04 0.36 -0.11 -0.55 8.37 8.11 3f7oA1 LEU 259 HA 0.11 0.02 0.43 -0.75 4.35 4.15 3f7oA1 LEU 259 HB2 0.10 0.06 0.18 -0.04 1.64 1.94 3f7oA1 LEU 259 HB3 0.21 -0.06 0.00 -0.04 1.64 1.75 3f7oA1 LEU 259 HG 0.05 0.06 0.05 -0.04 1.64 1.76 3f7oA1 LEU 259 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.81 3f7oA1 LEU 259 HD23 0.11 -0.03 -0.03 -0.04 0.89 0.90 3f7oA1 SER 260 H 0.06 0.30 -0.28 -0.55 8.46 7.99 3f7oA1 SER 260 HA 0.17 -0.02 0.31 -0.75 4.49 4.19 3f7oA1 SER 260 HB2 0.15 -0.15 -0.25 -0.04 3.95 3.65 3f7oA1 SER 260 HB3 0.12 0.06 -0.03 -0.04 3.93 4.04 3f7oA1 THR 261 H 0.10 0.68 0.27 -0.55 8.28 8.79 3f7oA1 THR 261 HA -0.07 0.06 0.58 -0.75 4.39 4.21 3f7oA1 THR 261 HB 0.05 -0.11 0.19 -0.04 4.32 4.41 3f7oA1 THR 261 HG23 -0.03 0.02 0.02 -0.04 1.22 1.19 3f7oA1 LYS 262 H -0.04 0.14 0.23 -0.55 8.42 8.20 3f7oA1 LYS 262 HA 0.06 0.33 1.05 -0.75 4.32 5.01 3f7oA1 LYS 262 HB2 -0.02 -0.04 0.07 -0.04 1.87 1.84 3f7oA1 LYS 262 HB3 0.01 -0.07 0.10 -0.04 1.79 1.79 3f7oA1 LYS 262 HG2 -0.09 0.18 0.04 -0.04 1.46 1.55 3f7oA1 LYS 262 HG3 -0.09 -0.05 0.03 -0.04 1.46 1.31 3f7oA1 LYS 262 HD2 -0.22 -0.14 -0.02 -0.04 1.69 1.27 3f7oA1 LYS 262 HD3 -0.27 -0.00 -0.23 -0.04 1.68 1.13 3f7oA1 LYS 262 HE2 -0.22 0.02 0.01 -0.04 2.99 2.76 3f7oA1 LYS 262 HE3 -0.48 -0.15 -0.01 -0.04 2.99 2.31 3f7oA1 ASN 263 H 0.08 0.39 0.30 -0.55 8.53 8.75 3f7oA1 ASN 263 HA 0.02 -0.02 0.40 -0.75 4.76 4.40 3f7oA1 ASN 263 HB2 0.01 0.12 -0.03 -0.04 2.88 2.93 3f7oA1 ASN 263 HB3 0.00 -0.02 0.23 -0.04 2.79 2.97 3f7oA1 ASN 263 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 3f7oA1 ASN 263 HD22 0.01 0.05 -0.11 -0.04 7.74 7.65 3f7oA1 VAL 264 H 0.02 0.08 -0.45 -0.55 8.24 7.33 3f7oA1 VAL 264 HA -0.01 0.19 0.82 -0.75 4.13 4.38 3f7oA1 VAL 264 HB 0.02 -0.02 -0.10 -0.04 2.12 1.98 3f7oA1 VAL 264 HG13 0.00 -0.00 0.05 -0.04 0.97 0.98 3f7oA1 VAL 264 HG23 -0.01 0.10 -0.09 -0.04 0.95 0.91 3f7oA1 LEU 265 H -0.02 -0.05 -0.12 -0.55 8.37 7.64 3f7oA1 LEU 265 HA -0.04 0.40 0.78 -0.75 4.35 4.72 3f7oA1 LEU 265 HB2 -0.13 -0.07 -0.09 -0.04 1.64 1.31 3f7oA1 LEU 265 HB3 -0.16 0.01 -0.12 -0.04 1.64 1.33 3f7oA1 LEU 265 HG -0.01 -0.01 -0.23 -0.04 1.64 1.35 3f7oA1 LEU 265 HD13 -0.22 -0.01 -0.26 -0.04 0.93 0.39 3f7oA1 LEU 265 HD23 -0.00 0.01 -0.28 -0.04 0.89 0.58 3f7oA1 THR 266 H -0.07 0.50 0.41 -0.55 8.28 8.57 3f7oA1 THR 266 HA -0.07 0.19 0.86 -0.75 4.39 4.62 3f7oA1 THR 266 HB -0.05 -0.08 0.08 -0.04 4.32 4.23 3f7oA1 THR 266 HG23 -0.04 0.04 -0.11 -0.04 1.22 1.07 3f7oA1 GLY 267 H -0.07 0.21 0.09 -0.55 8.43 8.12 3f7oA1 GLY 267 HA2 -0.07 0.03 0.30 -0.51 4.01 3.76 3f7oA1 GLY 267 HA3 -0.08 0.07 0.64 -0.51 4.01 4.13 3f7oA1 ILE 268 H -0.12 0.07 -0.52 -0.55 8.25 7.12 3f7oA1 ILE 268 HA -0.14 0.16 0.60 -0.75 4.18 4.04 3f7oA1 ILE 268 HB -0.15 -0.02 -0.11 -0.04 1.89 1.58 3f7oA1 ILE 268 HG12 -0.50 0.04 -0.11 -0.04 1.49 0.88 3f7oA1 ILE 268 HG13 -0.55 0.02 -0.13 -0.04 1.21 0.50 3f7oA1 ILE 268 HG23 -0.09 -0.02 -0.35 -0.04 0.93 0.43 3f7oA1 ILE 268 HD13 -0.38 -0.05 -0.38 -0.04 0.88 0.02 3f7oA1 PRO 269 HA -0.10 0.04 0.37 -0.51 4.44 4.23 3f7oA1 PRO 269 HB2 -0.20 0.07 -0.00 -0.04 2.28 2.10 3f7oA1 PRO 269 HB3 -0.28 0.03 0.04 -0.04 2.02 1.77 3f7oA1 PRO 269 HG2 -0.12 -0.07 -0.09 -0.04 2.03 1.71 3f7oA1 PRO 269 HG3 -0.77 0.01 -0.04 -0.04 2.03 1.19 3f7oA1 PRO 269 HD2 -0.06 0.04 0.18 -0.04 3.68 3.81 3f7oA1 PRO 269 HD3 -0.20 0.36 0.18 -0.04 3.65 3.95 3f7oA1 SER 270 H -0.06 0.08 0.13 -0.55 8.46 8.07 3f7oA1 SER 270 HA -0.02 0.12 0.47 -0.75 4.49 4.30 3f7oA1 SER 270 HB2 -0.02 -0.03 0.13 -0.04 3.95 3.99 3f7oA1 SER 270 HB3 -0.01 0.02 0.01 -0.04 3.93 3.92 3f7oA1 GLY 271 H 0.00 0.22 0.13 -0.55 8.43 8.23 3f7oA1 GLY 271 HA2 0.02 0.02 0.31 -0.51 4.01 3.84 3f7oA1 GLY 271 HA3 0.03 0.10 0.71 -0.51 4.01 4.34 3f7oA1 THR 272 H 0.01 0.44 -0.30 -0.55 8.28 7.88 3f7oA1 THR 272 HA 0.07 0.18 0.59 -0.75 4.39 4.47 3f7oA1 THR 272 HB 0.04 0.21 -0.07 -0.04 4.32 4.46 3f7oA1 THR 272 HG23 0.30 0.09 -0.01 -0.04 1.22 1.55 3f7oA1 VAL 273 H -0.03 0.24 0.08 -0.55 8.24 7.98 3f7oA1 VAL 273 HA -0.15 0.05 0.42 -0.75 4.13 3.69 3f7oA1 VAL 273 HB -1.77 0.00 -0.05 -0.04 2.12 0.26 3f7oA1 VAL 273 HG13 -0.36 0.03 0.02 -0.04 0.97 0.61 3f7oA1 VAL 273 HG23 -0.23 0.04 -0.16 -0.04 0.95 0.56 3f7oA1 ASN 274 H 0.05 0.17 0.03 -0.55 8.53 8.24 3f7oA1 ASN 274 HA -0.05 0.16 0.71 -0.75 4.76 4.82 3f7oA1 ASN 274 HB2 0.01 0.10 0.06 -0.04 2.88 3.01 3f7oA1 ASN 274 HB3 0.10 -0.12 0.32 -0.04 2.79 3.05 3f7oA1 ASN 274 HD21 -0.05 0.39 -0.01 -0.04 7.03 7.32 3f7oA1 ASN 274 HD22 -0.03 0.03 0.01 -0.04 7.74 7.70 3f7oA1 TYR 275 H 0.21 0.26 -0.33 -0.55 8.29 7.87 3f7oA1 TYR 275 HA 0.07 0.35 0.88 -0.75 4.56 5.11 3f7oA1 TYR 275 HB2 0.17 -0.10 0.03 -0.04 3.06 3.12 3f7oA1 TYR 275 HB3 0.11 0.11 -0.08 -0.04 2.98 3.08 3f7oA1 TYR 275 HD2 0.08 0.03 -0.50 -0.04 7.15 6.71 3f7oA1 TYR 275 HE2 0.05 -0.03 -0.03 -0.04 6.85 6.80 3f7oA1 LEU 276 H 0.17 0.71 0.19 -0.55 8.37 8.89 3f7oA1 LEU 276 HA 0.22 0.12 0.89 -0.75 4.35 4.82 3f7oA1 LEU 276 HB2 0.12 -0.14 -0.13 -0.04 1.64 1.45 3f7oA1 LEU 276 HB3 0.11 0.08 0.12 -0.04 1.64 1.91 3f7oA1 LEU 276 HG 0.15 0.32 -0.17 -0.04 1.64 1.90 3f7oA1 LEU 276 HD13 0.16 -0.03 -0.12 -0.04 0.93 0.89 3f7oA1 LEU 276 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.87 3f7oA1 ALA 277 H 0.17 0.45 0.27 -0.55 8.40 8.74 3f7oA1 ALA 277 HA 0.16 0.04 0.38 -0.75 4.34 4.17 3f7oA1 ALA 277 HB3 0.11 -0.02 0.06 -0.04 1.41 1.53 3f7oA1 PHE 278 H 0.19 0.29 0.18 -0.55 8.34 8.45 3f7oA1 PHE 278 HA 0.06 0.36 0.75 -0.75 4.62 5.03 3f7oA1 PHE 278 HB2 0.05 0.06 -0.06 -0.04 3.15 3.15 3f7oA1 PHE 278 HB3 0.04 0.13 -0.18 -0.04 3.06 3.02 3f7oA1 PHE 278 HD2 0.04 0.18 -0.15 -0.04 7.28 7.32 3f7oA1 PHE 278 HE2 0.00 0.02 -0.42 -0.04 7.38 6.94 3f7oA1 PHE 278 HZ -0.01 0.20 -0.11 -0.04 7.32 7.35 3f7oA1 ASN 279 H -0.56 0.59 0.29 -0.55 8.53 8.31 3f7oA1 ASN 279 HA -0.10 0.16 0.69 -0.75 4.76 4.76 3f7oA1 ASN 279 HB2 -0.26 -0.02 0.16 -0.04 2.88 2.72 3f7oA1 ASN 279 HB3 -0.18 0.01 0.03 -0.04 2.79 2.60 3f7oA1 ASN 279 HD21 -0.13 0.43 0.22 -0.04 7.03 7.52 3f7oA1 ASN 279 HD22 -0.41 -0.07 0.06 -0.04 7.74 7.28 3f7oA1 GLY 280 H -1.43 0.13 -0.35 -0.55 8.43 6.24 3f7oA1 GLY 280 HA2 0.06 0.07 0.20 -0.51 4.01 3.83 3f7oA1 GLY 280 HA3 -0.02 0.11 0.43 -0.51 4.01 4.02 3f7oA1 ASN 281 H -0.65 0.02 -0.29 -0.55 8.53 7.05 3f7oA1 ASN 281 HA -0.14 0.07 0.30 -0.75 4.76 4.24 3f7oA1 ASN 281 HB2 -0.15 0.11 0.08 -0.04 2.88 2.88 3f7oA1 ASN 281 HB3 -0.16 0.06 0.10 -0.04 2.79 2.75 3f7oA1 ASN 281 HD21 -0.14 -0.08 -0.20 -0.04 7.03 6.56 3f7oA1 ASN 281 HD22 -0.29 0.60 0.12 -0.04 7.74 8.12 3f7oA1 PRO 282 HA -0.02 0.12 0.44 -0.51 4.44 4.47 3f7oA1 PRO 282 HB2 -0.25 -0.06 0.08 -0.04 2.28 2.01 3f7oA1 PRO 282 HB3 -0.09 0.02 0.09 -0.04 2.02 2.00 3f7oA1 PRO 282 HG2 -0.30 0.00 0.09 -0.04 2.03 1.78 3f7oA1 PRO 282 HG3 -0.07 0.12 0.13 -0.04 2.03 2.16 3f7oA1 PRO 282 HD2 -1.22 0.01 0.15 -0.04 3.68 2.58 3f7oA1 PRO 282 HD3 -0.27 0.22 0.17 -0.04 3.65 3.73 3f7oA1 SER 283 H -0.20 0.11 -0.22 -0.55 8.46 7.60 3f7oA1 SER 283 HA -0.01 0.17 0.67 -0.75 4.49 4.57 3f7oA1 SER 283 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.02 3f7oA1 SER 283 HB3 -0.08 -0.02 0.03 -0.04 3.93 3.82 3f7oA1 GLY 284 H 0.09 0.64 -0.69 -0.55 8.43 7.92 3f7oA1 GLY 284 HA2 0.13 0.15 0.46 -0.51 4.01 4.24 3f7oA1 GLY 284 HA3 0.35 0.12 0.15 -0.51 4.01 4.12