============================================================================= 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 15 0.840 37.234 -9.917 -22.989 -99.200 -91.000 TRP 18 1.040 38.455 2.032 -29.726 -99.200 -91.000 TRP6 18 1.020 38.869 -0.297 -29.885 -99.200 -91.000 TYR 31 0.840 50.135 0.705 -33.521 -99.200 -91.000 PHE 54 1.000 42.096 -6.786 -30.869 -99.200 -91.000 TYR 60 0.840 50.971 -9.364 -23.541 -99.200 -91.000 TRP 61 1.040 52.481 -0.746 -20.462 -99.200 -91.000 TRP6 61 1.020 53.562 -2.516 -19.329 -99.200 -91.000 TYR 62 0.840 46.782 -5.105 -25.066 -99.200 -91.000 TRP 63 1.040 50.072 3.240 -26.537 -99.200 -91.000 TRP6 63 1.020 51.746 1.719 -25.839 -99.200 -91.000 PHE 91 1.000 26.328 12.841 -15.859 -99.200 -91.000 HIS 134 0.900 17.509 3.253 -14.100 -99.200 -91.000 TRP 147 1.040 27.471 -2.214 -17.069 -99.200 -91.000 TRP6 147 1.020 27.491 -1.400 -19.292 -99.200 -91.000 HIS 170 0.900 32.854 -11.154 -15.855 -99.200 -91.000 HIS 178 0.900 13.140 -0.872 -25.152 -99.200 -91.000 PHE 191 1.000 27.122 -4.582 -24.453 -99.200 -91.000 HIS 197 0.900 26.555 -11.407 -19.519 -99.200 -91.000 TRP 201 1.040 16.009 -5.128 -25.746 -99.200 -91.000 TRP6 201 1.020 14.061 -5.892 -26.865 -99.200 -91.000 PHE 215 1.000 9.458 -0.435 -32.398 -99.200 -91.000 TYR 237 0.840 1.807 -6.099 -24.194 -99.200 -91.000 TYR 251 0.840 24.332 -19.316 -33.370 -99.200 -91.000 PHE 262 1.000 9.816 -14.928 -23.876 -99.200 -91.000 TYR 275 0.840 3.207 -17.077 -28.271 -99.200 -91.000 TRP 279 1.040 15.804 -18.837 -36.409 -99.200 -91.000 TRP6 279 1.020 17.913 -17.793 -36.126 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3b8yB1 ALA 20 HA 0.02 -0.07 0.12 -0.75 4.34 3.66 3b8yB1 ALA 20 HB3 0.02 -0.03 -0.07 -0.04 1.41 1.29 3b8yB1 GLN 21 H 0.04 0.05 0.09 -0.55 8.47 8.11 3b8yB1 GLN 21 HA 0.04 0.17 0.65 -0.75 4.36 4.45 3b8yB1 GLN 21 HB2 0.03 0.14 -0.30 -0.04 2.15 1.97 3b8yB1 GLN 21 HB3 0.03 -0.08 -0.08 -0.04 2.02 1.86 3b8yB1 GLN 21 HG2 0.04 -0.02 -0.22 -0.04 2.40 2.17 3b8yB1 GLN 21 HG3 0.04 0.06 0.06 -0.04 2.39 2.51 3b8yB1 GLN 21 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 3b8yB1 GLN 21 HE22 0.03 0.03 -0.01 -0.04 7.69 7.69 3b8yB1 THR 22 H 0.05 0.33 0.10 -0.55 8.28 8.22 3b8yB1 THR 22 HA 0.11 0.28 1.13 -0.75 4.39 5.17 3b8yB1 THR 22 HB 0.05 0.05 -0.14 -0.04 4.32 4.24 3b8yB1 THR 22 HG23 0.08 -0.01 -0.21 -0.04 1.22 1.04 3b8yB1 THR 23 H 0.14 0.65 0.33 -0.55 8.28 8.86 3b8yB1 THR 23 HA 0.08 0.12 1.04 -0.75 4.39 4.87 3b8yB1 THR 23 HB 0.08 -0.05 0.14 -0.04 4.32 4.45 3b8yB1 THR 23 HG23 0.05 0.01 -0.19 -0.04 1.22 1.04 3b8yB1 LEU 24 H 0.08 0.15 0.19 -0.55 8.37 8.24 3b8yB1 LEU 24 HA 0.24 0.23 1.04 -0.75 4.35 5.11 3b8yB1 LEU 24 HB2 0.07 -0.09 -0.07 -0.04 1.64 1.51 3b8yB1 LEU 24 HB3 0.04 0.09 -0.04 -0.04 1.64 1.69 3b8yB1 LEU 24 HG 0.08 0.03 -0.33 -0.04 1.64 1.37 3b8yB1 LEU 24 HD13 0.24 0.02 -0.21 -0.04 0.93 0.94 3b8yB1 LEU 24 HD23 0.01 -0.01 -0.29 -0.04 0.89 0.56 3b8yB1 MET 25 H 0.16 0.74 0.41 -0.55 8.47 9.24 3b8yB1 MET 25 HA 0.03 0.15 0.80 -0.75 4.52 4.74 3b8yB1 MET 25 HB2 0.06 0.03 0.01 -0.04 2.15 2.21 3b8yB1 MET 25 HB3 0.02 0.02 -0.03 -0.04 2.03 2.01 3b8yB1 MET 25 HG2 0.01 0.10 -0.03 -0.04 2.63 2.67 3b8yB1 MET 25 HG3 0.04 -0.06 -0.42 -0.04 2.56 2.08 3b8yB1 MET 25 HE3 -0.03 0.02 -0.20 -0.04 2.10 1.84 3b8yB1 LEU 26 H 0.01 0.23 0.17 -0.55 8.37 8.24 3b8yB1 LEU 26 HA 0.04 0.35 1.04 -0.75 4.35 5.02 3b8yB1 LEU 26 HB2 -0.01 -0.05 -0.25 -0.04 1.64 1.29 3b8yB1 LEU 26 HB3 -0.02 0.02 -0.06 -0.04 1.64 1.54 3b8yB1 LEU 26 HG -0.07 0.09 -0.19 -0.04 1.64 1.42 3b8yB1 LEU 26 HD13 0.05 -0.02 -0.37 -0.04 0.93 0.54 3b8yB1 LEU 26 HD23 -0.01 0.00 -0.34 -0.04 0.89 0.51 3b8yB1 SER 27 H 0.06 0.61 0.23 -0.55 8.46 8.81 3b8yB1 SER 27 HA 0.03 0.10 0.75 -0.75 4.49 4.62 3b8yB1 SER 27 HB2 0.04 0.04 -0.20 -0.04 3.95 3.80 3b8yB1 SER 27 HB3 0.09 -0.02 0.00 -0.04 3.93 3.96 3b8yB1 GLN 28 H 0.02 0.18 0.16 -0.55 8.47 8.28 3b8yB1 GLN 28 HA 0.07 0.33 1.09 -0.75 4.36 5.09 3b8yB1 GLN 28 HB2 0.01 -0.02 0.01 -0.04 2.15 2.11 3b8yB1 GLN 28 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 3b8yB1 GLN 28 HG2 0.01 -0.08 -0.20 -0.04 2.40 2.09 3b8yB1 GLN 28 HG3 0.01 0.02 -0.14 -0.04 2.39 2.23 3b8yB1 GLN 28 HE21 0.00 0.03 -0.02 -0.04 6.97 6.94 3b8yB1 GLN 28 HE22 -0.00 0.04 0.00 -0.04 7.69 7.69 3b8yB1 LYS 29 H 0.09 0.59 0.22 -0.55 8.42 8.76 3b8yB1 LYS 29 HA -0.03 0.05 0.68 -0.75 4.32 4.28 3b8yB1 LYS 29 HB2 0.21 0.02 0.01 -0.04 1.87 2.08 3b8yB1 LYS 29 HB3 -0.03 -0.00 -0.03 -0.04 1.79 1.69 3b8yB1 LYS 29 HG2 -0.09 0.02 -0.54 -0.04 1.46 0.80 3b8yB1 LYS 29 HG3 -0.36 -0.01 -0.12 -0.04 1.46 0.92 3b8yB1 LYS 29 HD2 -0.55 -0.06 0.04 -0.04 1.69 1.08 3b8yB1 LYS 29 HD3 -0.19 0.07 0.25 -0.04 1.68 1.78 3b8yB1 LYS 29 HE2 -1.06 0.07 0.02 -0.04 2.99 1.98 3b8yB1 LYS 29 HE3 -0.30 -0.05 0.05 -0.04 2.99 2.65 3b8yB1 SER 30 H 0.01 0.15 0.11 -0.55 8.46 8.18 3b8yB1 SER 30 HA 0.02 0.02 0.35 -0.75 4.49 4.12 3b8yB1 SER 30 HB2 0.06 0.20 0.10 -0.04 3.95 4.27 3b8yB1 SER 30 HB3 0.04 0.01 0.16 -0.04 3.93 4.10 3b8yB1 ASP 31 H 0.01 0.04 -0.03 -0.55 8.40 7.88 3b8yB1 ASP 31 HA 0.01 -0.00 0.26 -0.75 4.63 4.15 3b8yB1 ASP 31 HB2 0.01 0.15 -0.15 -0.04 2.71 2.68 3b8yB1 ASP 31 HB3 0.01 -0.02 0.26 -0.04 2.70 2.92 3b8yB1 VAL 32 H -0.02 0.02 -0.37 -0.55 8.24 7.32 3b8yB1 VAL 32 HA -0.15 0.15 0.75 -0.75 4.13 4.12 3b8yB1 VAL 32 HB -0.14 0.15 0.02 -0.04 2.12 2.11 3b8yB1 VAL 32 HG13 -0.73 -0.03 -0.27 -0.04 0.97 -0.10 3b8yB1 VAL 32 HG23 -0.06 0.04 -0.23 -0.04 0.95 0.65 3b8yB1 ASN 33 H -0.20 0.70 0.25 -0.55 8.53 8.74 3b8yB1 ASN 33 HA -0.09 0.07 0.79 -0.75 4.76 4.78 3b8yB1 ASN 33 HB2 -0.13 0.05 0.13 -0.04 2.88 2.89 3b8yB1 ASN 33 HB3 -0.14 0.00 -0.11 -0.04 2.79 2.50 3b8yB1 ASN 33 HD21 0.24 0.00 -0.09 -0.04 7.03 7.14 3b8yB1 ASN 33 HD22 0.15 0.07 -0.07 -0.04 7.74 7.85 3b8yB1 TYR 34 H 0.06 0.69 0.29 -0.55 8.29 8.78 3b8yB1 TYR 34 HA -0.07 0.23 0.97 -0.75 4.56 4.94 3b8yB1 TYR 34 HB2 -0.01 0.10 0.19 -0.04 3.06 3.30 3b8yB1 TYR 34 HB3 -0.01 -0.01 -0.04 -0.04 2.98 2.89 3b8yB1 TYR 34 HD2 -0.04 0.09 -0.04 -0.04 7.15 7.12 3b8yB1 TYR 34 HE2 -0.04 0.02 -0.05 -0.04 6.85 6.75 3b8yB1 LEU 35 H 0.15 0.76 0.38 -0.55 8.37 9.11 3b8yB1 LEU 35 HA 0.12 0.25 1.01 -0.75 4.35 4.98 3b8yB1 LEU 35 HB2 0.46 -0.07 0.03 -0.04 1.64 2.02 3b8yB1 LEU 35 HB3 0.35 0.00 -0.12 -0.04 1.64 1.84 3b8yB1 LEU 35 HG -0.21 0.05 -0.26 -0.04 1.64 1.18 3b8yB1 LEU 35 HD13 -0.05 -0.01 -0.20 -0.04 0.93 0.62 3b8yB1 LEU 35 HD23 -0.27 0.01 -0.24 -0.04 0.89 0.35 3b8yB1 GLY 36 H 0.22 0.77 0.33 -0.55 8.43 9.21 3b8yB1 GLY 36 HA2 -0.06 0.29 1.01 -0.51 4.01 4.74 3b8yB1 GLY 36 HA3 0.06 -0.07 0.32 -0.51 4.01 3.81 3b8yB1 TRP 37 H -0.48 0.69 0.32 -0.55 7.97 7.96 3b8yB1 TRP 37 HA 0.03 0.28 0.96 -0.75 4.62 5.13 3b8yB1 TRP 37 HB2 0.04 0.03 -0.02 -0.04 3.23 3.24 3b8yB1 TRP 37 HB3 0.05 -0.10 -0.14 -0.04 3.23 3.00 3b8yB1 TRP 37 HD1 0.04 -0.03 -0.38 -0.04 7.22 6.80 3b8yB1 TRP 37 HE1 0.04 0.08 -0.19 -0.04 10.20 10.09 3b8yB1 TRP 37 HE3 0.06 -0.10 -0.55 -0.04 7.59 6.96 3b8yB1 TRP 37 HZ2 0.04 0.08 -0.38 -0.04 7.44 7.13 3b8yB1 TRP 37 HZ3 0.14 -0.03 -0.49 -0.04 7.13 6.71 3b8yB1 TRP 37 HH2 0.09 0.08 -0.48 -0.04 7.19 6.84 3b8yB1 SER 38 H 0.25 0.50 0.37 -0.55 8.46 9.03 3b8yB1 SER 38 HA 0.03 0.18 0.82 -0.75 4.49 4.76 3b8yB1 SER 38 HB2 0.02 0.03 0.04 -0.04 3.95 3.99 3b8yB1 SER 38 HB3 0.03 -0.01 -0.10 -0.04 3.93 3.81 3b8yB1 THR 39 H 0.11 0.35 0.22 -0.55 8.28 8.40 3b8yB1 THR 39 HA 0.11 0.35 0.91 -0.75 4.39 5.00 3b8yB1 THR 39 HB 0.23 0.02 -0.10 -0.04 4.32 4.43 3b8yB1 THR 39 HG23 0.18 0.03 -0.08 -0.04 1.22 1.31 3b8yB1 ASP 40 H 0.06 0.32 0.20 -0.55 8.40 8.43 3b8yB1 ASP 40 HA 0.04 0.23 0.82 -0.75 4.63 4.96 3b8yB1 ASP 40 HB2 0.02 0.01 0.16 -0.04 2.71 2.86 3b8yB1 ASP 40 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 3b8yB1 GLU 41 H 0.06 0.04 -0.22 -0.55 8.60 7.94 3b8yB1 GLU 41 HA 0.03 0.05 0.53 -0.75 4.29 4.15 3b8yB1 GLU 41 HB2 0.05 -0.01 -0.04 -0.04 2.09 2.05 3b8yB1 GLU 41 HB3 0.06 0.05 -0.09 -0.04 1.99 1.97 3b8yB1 GLU 41 HG2 0.04 0.08 -0.24 -0.04 2.34 2.17 3b8yB1 GLU 41 HG3 0.04 -0.03 -0.45 -0.04 2.34 1.85 3b8yB1 SER 42 H 0.03 0.07 0.08 -0.55 8.46 8.09 3b8yB1 SER 42 HA 0.03 0.18 0.44 -0.75 4.49 4.38 3b8yB1 SER 42 HB2 0.02 -0.11 0.21 -0.04 3.95 4.04 3b8yB1 SER 42 HB3 0.02 0.03 0.10 -0.04 3.93 4.03 3b8yB1 LYS 43 H 0.02 0.07 0.07 -0.55 8.42 8.03 3b8yB1 LYS 43 HA 0.02 0.18 0.41 -0.75 4.32 4.18 3b8yB1 LYS 43 HB2 0.02 -0.18 0.25 -0.04 1.87 1.92 3b8yB1 LYS 43 HB3 0.02 0.07 0.13 -0.04 1.79 1.96 3b8yB1 LYS 43 HG2 0.01 0.09 0.03 -0.04 1.46 1.55 3b8yB1 LYS 43 HG3 0.01 -0.03 0.08 -0.04 1.46 1.48 3b8yB1 LYS 43 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 3b8yB1 LYS 43 HD3 0.01 0.05 0.03 -0.04 1.68 1.73 3b8yB1 LYS 43 HE2 0.01 0.03 0.06 -0.04 2.99 3.05 3b8yB1 LYS 43 HE3 0.01 -0.16 0.10 -0.04 2.99 2.90 3b8yB1 VAL 44 H 0.04 0.55 0.26 -0.55 8.24 8.53 3b8yB1 VAL 44 HA 0.04 -0.01 0.32 -0.75 4.13 3.73 3b8yB1 VAL 44 HB 0.06 0.03 0.12 -0.04 2.12 2.29 3b8yB1 VAL 44 HG13 0.08 0.02 -0.22 -0.04 0.97 0.80 3b8yB1 VAL 44 HG23 0.07 0.05 -0.15 -0.04 0.95 0.88 3b8yB1 ALA 45 H 0.03 0.65 0.42 -0.55 8.40 8.95 3b8yB1 ALA 45 HA 0.02 0.06 0.69 -0.75 4.34 4.36 3b8yB1 ALA 45 HB3 0.02 -0.01 -0.07 -0.04 1.41 1.31 3b8yB1 ARG 46 H 0.03 0.45 0.27 -0.55 8.46 8.66 3b8yB1 ARG 46 HA 0.04 0.17 0.42 -0.75 4.34 4.22 3b8yB1 ARG 46 HB2 0.01 0.06 0.09 -0.04 1.90 2.01 3b8yB1 ARG 46 HB3 0.02 0.03 -0.22 -0.04 1.80 1.58 3b8yB1 ARG 46 HG2 0.01 -0.04 -0.11 -0.04 1.67 1.48 3b8yB1 ARG 46 HG3 0.01 -0.02 -0.33 -0.04 1.67 1.28 3b8yB1 ARG 46 HD2 -0.01 -0.00 -0.11 -0.04 3.22 3.06 3b8yB1 ARG 46 HD3 0.00 0.00 -0.11 -0.04 3.22 3.07 3b8yB1 GLN 47 H 0.02 0.47 0.20 -0.55 8.47 8.61 3b8yB1 GLN 47 HA -0.02 0.19 0.95 -0.75 4.36 4.72 3b8yB1 GLN 47 HB2 0.12 0.00 -0.06 -0.04 2.15 2.18 3b8yB1 GLN 47 HB3 -0.04 -0.04 -0.19 -0.04 2.02 1.71 3b8yB1 GLN 47 HG2 0.12 -0.08 -0.11 -0.04 2.40 2.29 3b8yB1 GLN 47 HG3 0.12 -0.04 -0.64 -0.04 2.39 1.79 3b8yB1 GLN 47 HE21 0.34 0.47 -0.27 -0.04 6.97 7.46 3b8yB1 GLN 47 HE22 0.25 0.19 -0.21 -0.04 7.69 7.88 3b8yB1 GLU 48 H -0.08 0.72 0.29 -0.55 8.60 8.98 3b8yB1 GLU 48 HA -0.20 0.28 1.19 -0.75 4.29 4.80 3b8yB1 GLU 48 HB2 0.04 -0.08 0.07 -0.04 2.09 2.09 3b8yB1 GLU 48 HB3 -0.34 0.06 0.02 -0.04 1.99 1.69 3b8yB1 GLU 48 HG2 -0.08 0.02 -0.15 -0.04 2.34 2.09 3b8yB1 GLU 48 HG3 -0.02 0.01 -0.12 -0.04 2.34 2.16 3b8yB1 VAL 49 H -0.36 0.59 0.31 -0.55 8.24 8.24 3b8yB1 VAL 49 HA -0.19 0.25 0.98 -0.75 4.13 4.41 3b8yB1 VAL 49 HB -0.50 -0.07 0.09 -0.04 2.12 1.60 3b8yB1 VAL 49 HG13 -0.12 0.01 -0.17 -0.04 0.97 0.65 3b8yB1 VAL 49 HG23 -0.87 0.01 -0.19 -0.04 0.95 -0.14 3b8yB1 TYR 50 H 0.25 0.88 0.39 -0.55 8.29 9.27 3b8yB1 TYR 50 HA 0.05 0.22 0.87 -0.75 4.56 4.96 3b8yB1 TYR 50 HB2 0.20 -0.03 0.02 -0.04 3.06 3.20 3b8yB1 TYR 50 HB3 0.05 -0.01 -0.18 -0.04 2.98 2.80 3b8yB1 TYR 50 HD2 -0.04 0.03 -0.40 -0.04 7.15 6.69 3b8yB1 TYR 50 HE2 -0.07 -0.01 -0.13 -0.04 6.85 6.59 3b8yB1 ARG 51 H 0.18 0.67 0.33 -0.55 8.46 9.09 3b8yB1 ARG 51 HA 0.14 0.43 1.07 -0.75 4.34 5.23 3b8yB1 ARG 51 HB2 0.04 -0.03 -0.12 -0.04 1.90 1.75 3b8yB1 ARG 51 HB3 0.01 -0.01 0.08 -0.04 1.80 1.85 3b8yB1 ARG 51 HG2 -0.07 0.06 -0.17 -0.04 1.67 1.45 3b8yB1 ARG 51 HG3 -1.12 -0.01 -0.02 -0.04 1.67 0.48 3b8yB1 ARG 51 HD2 -1.24 -0.02 -0.12 -0.04 3.22 1.80 3b8yB1 ARG 51 HD3 -0.22 -0.02 -0.10 -0.04 3.22 2.85 3b8yB1 GLY 52 H 0.31 0.60 0.39 -0.55 8.43 9.18 3b8yB1 GLY 52 HA2 0.19 0.21 0.91 -0.51 4.01 4.81 3b8yB1 GLY 52 HA3 0.29 0.07 0.30 -0.51 4.01 4.16 3b8yB1 THR 53 H 0.13 0.18 0.16 -0.55 8.28 8.20 3b8yB1 THR 53 HA 0.23 0.32 0.91 -0.75 4.39 5.09 3b8yB1 THR 53 HB 0.03 0.02 0.18 -0.04 4.32 4.50 3b8yB1 THR 53 HG23 0.13 0.01 -0.04 -0.04 1.22 1.28 3b8yB1 THR 54 H 0.02 0.10 -0.09 -0.55 8.28 7.76 3b8yB1 THR 54 HA -0.76 0.22 0.69 -0.75 4.39 3.79 3b8yB1 THR 54 HB -0.31 -0.08 0.09 -0.04 4.32 3.99 3b8yB1 THR 54 HG23 -0.12 0.02 -0.15 -0.04 1.22 0.93 3b8yB1 SER 55 H -0.93 0.17 0.06 -0.55 8.46 7.21 3b8yB1 SER 55 HA -0.84 0.16 0.40 -0.75 4.49 3.46 3b8yB1 SER 55 HB2 -0.18 0.04 0.07 -0.04 3.95 3.84 3b8yB1 SER 55 HB3 -0.94 0.03 0.01 -0.04 3.93 2.98 3b8yB1 ASN 56 H -0.19 -0.02 -0.40 -0.55 8.53 7.37 3b8yB1 ASN 56 HA -0.05 0.18 0.47 -0.75 4.76 4.60 3b8yB1 ASN 56 HB2 -0.10 0.05 0.04 -0.04 2.88 2.83 3b8yB1 ASN 56 HB3 -0.09 -0.01 0.04 -0.04 2.79 2.69 3b8yB1 ASN 56 HD21 -0.08 0.06 -0.02 -0.04 7.03 6.95 3b8yB1 ASN 56 HD22 -0.07 0.14 0.06 -0.04 7.74 7.83 3b8yB1 PRO 57 HA -0.87 0.09 0.35 -0.51 4.44 3.50 3b8yB1 PRO 57 HB2 -0.39 0.04 -0.01 -0.04 2.28 1.89 3b8yB1 PRO 57 HB3 -0.47 0.08 0.08 -0.04 2.02 1.66 3b8yB1 PRO 57 HG2 -0.14 -0.02 0.06 -0.04 2.03 1.89 3b8yB1 PRO 57 HG3 -0.07 0.08 0.07 -0.04 2.03 2.06 3b8yB1 PRO 57 HD2 -0.04 0.01 0.26 -0.04 3.68 3.87 3b8yB1 PRO 57 HD3 0.08 0.36 0.28 -0.04 3.65 4.33 3b8yB1 ASP 58 H -0.15 0.05 -0.38 -0.55 8.40 7.38 3b8yB1 ASP 58 HA -0.16 0.16 0.46 -0.75 4.63 4.33 3b8yB1 ASP 58 HB2 -0.09 -0.06 -0.01 -0.04 2.71 2.51 3b8yB1 ASP 58 HB3 -0.08 0.04 0.04 -0.04 2.70 2.65 3b8yB1 LEU 59 H -0.13 0.35 -0.44 -0.55 8.37 7.60 3b8yB1 LEU 59 HA -0.05 0.26 0.93 -0.75 4.35 4.74 3b8yB1 LEU 59 HB2 -0.05 0.00 0.00 -0.04 1.64 1.55 3b8yB1 LEU 59 HB3 -0.02 -0.04 0.09 -0.04 1.64 1.63 3b8yB1 LEU 59 HG -0.06 -0.08 -0.18 -0.04 1.64 1.28 3b8yB1 LEU 59 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 3b8yB1 LEU 59 HD23 -0.03 0.06 -0.04 -0.04 0.89 0.84 3b8yB1 ARG 60 H -0.19 0.14 -0.22 -0.55 8.46 7.63 3b8yB1 ARG 60 HA 0.10 0.03 0.27 -0.75 4.34 3.98 3b8yB1 ARG 60 HB2 0.11 -0.08 -0.24 -0.04 1.90 1.65 3b8yB1 ARG 60 HB3 -0.38 0.00 -0.12 -0.04 1.80 1.26 3b8yB1 ARG 60 HG2 -0.42 0.30 0.04 -0.04 1.67 1.55 3b8yB1 ARG 60 HG3 -0.24 -0.06 -0.25 -0.04 1.67 1.08 3b8yB1 ARG 60 HD2 -0.84 -0.06 -0.16 -0.04 3.22 2.11 3b8yB1 ARG 60 HD3 -1.84 -0.05 -0.07 -0.04 3.22 1.22 3b8yB1 GLU 61 H 0.14 0.57 0.25 -0.55 8.60 9.01 3b8yB1 GLU 61 HA 0.10 0.16 0.92 -0.75 4.29 4.72 3b8yB1 GLU 61 HB2 0.06 0.04 0.15 -0.04 2.09 2.30 3b8yB1 GLU 61 HB3 0.03 0.01 -0.02 -0.04 1.99 1.97 3b8yB1 GLU 61 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 3b8yB1 GLU 61 HG3 0.04 0.15 -0.29 -0.04 2.34 2.21 3b8yB1 ARG 62 H 0.01 0.17 0.11 -0.55 8.46 8.19 3b8yB1 ARG 62 HA -0.55 0.23 0.72 -0.75 4.34 3.98 3b8yB1 ARG 62 HB2 -0.38 -0.00 0.07 -0.04 1.90 1.55 3b8yB1 ARG 62 HB3 -0.15 -0.01 0.18 -0.04 1.80 1.78 3b8yB1 ARG 62 HG2 -0.24 -0.06 -0.18 -0.04 1.67 1.15 3b8yB1 ARG 62 HG3 -0.63 0.10 -0.00 -0.04 1.67 1.09 3b8yB1 ARG 62 HD2 -0.19 -0.01 -0.07 -0.04 3.22 2.91 3b8yB1 ARG 62 HD3 -0.24 -0.01 -0.06 -0.04 3.22 2.87 3b8yB1 ILE 63 H -0.15 0.41 0.36 -0.55 8.25 8.32 3b8yB1 ILE 63 HA -0.03 0.20 0.89 -0.75 4.18 4.49 3b8yB1 ILE 63 HB 0.05 -0.02 0.15 -0.04 1.89 2.03 3b8yB1 ILE 63 HG12 0.06 -0.00 -0.24 -0.04 1.49 1.26 3b8yB1 ILE 63 HG13 0.17 -0.02 -0.07 -0.04 1.21 1.24 3b8yB1 ILE 63 HG23 0.02 0.05 -0.07 -0.04 0.93 0.89 3b8yB1 ILE 63 HD13 0.04 0.07 -0.15 -0.04 0.88 0.81 3b8yB1 ALA 64 H -0.21 0.23 0.00 -0.55 8.40 7.88 3b8yB1 ALA 64 HA -0.06 0.07 0.44 -0.75 4.34 4.03 3b8yB1 ALA 64 HB3 -0.18 0.05 -0.05 -0.04 1.41 1.19 3b8yB1 VAL 65 H -0.05 0.28 0.13 -0.55 8.24 8.05 3b8yB1 VAL 65 HA -0.10 0.16 0.86 -0.75 4.13 4.30 3b8yB1 VAL 65 HB -0.03 -0.02 0.16 -0.04 2.12 2.19 3b8yB1 VAL 65 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 3b8yB1 VAL 65 HG23 -0.07 -0.01 -0.12 -0.04 0.95 0.71 3b8yB1 LEU 66 H -0.04 0.78 0.32 -0.55 8.37 8.89 3b8yB1 LEU 66 HA 0.05 0.14 0.95 -0.75 4.35 4.74 3b8yB1 LEU 66 HB2 0.12 0.11 0.01 -0.04 1.64 1.83 3b8yB1 LEU 66 HB3 0.14 -0.12 0.11 -0.04 1.64 1.73 3b8yB1 LEU 66 HG -0.13 -0.01 -0.21 -0.04 1.64 1.25 3b8yB1 LEU 66 HD13 0.09 0.01 -0.16 -0.04 0.93 0.83 3b8yB1 LEU 66 HD23 0.12 0.02 -0.14 -0.04 0.89 0.85 3b8yB1 ASP 67 H 0.08 0.05 0.15 -0.55 8.40 8.14 3b8yB1 ASP 67 HA 0.05 0.19 0.43 -0.75 4.63 4.54 3b8yB1 ASP 67 HB2 0.05 -0.06 0.23 -0.04 2.71 2.88 3b8yB1 ASP 67 HB3 0.05 0.08 0.16 -0.04 2.70 2.95 3b8yB1 ALA 68 H 0.05 0.12 0.13 -0.55 8.40 8.15 3b8yB1 ALA 68 HA 0.09 0.19 0.46 -0.75 4.34 4.32 3b8yB1 ALA 68 HB3 0.05 0.04 -0.12 -0.04 1.41 1.34 3b8yB1 GLU 69 H 0.06 -0.09 -0.12 -0.55 8.60 7.91 3b8yB1 GLU 69 HA 0.05 0.30 0.85 -0.75 4.29 4.73 3b8yB1 GLU 69 HB2 0.02 -0.06 0.01 -0.04 2.09 2.02 3b8yB1 GLU 69 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 3b8yB1 GLU 69 HG2 0.03 0.05 -0.00 -0.04 2.34 2.37 3b8yB1 GLU 69 HG3 0.04 -0.11 0.06 -0.04 2.34 2.29 3b8yB1 THR 70 H 0.09 -0.04 -0.13 -0.55 8.28 7.65 3b8yB1 THR 70 HA -0.02 -0.02 0.25 -0.75 4.39 3.84 3b8yB1 THR 70 HB 0.08 -0.07 0.04 -0.04 4.32 4.33 3b8yB1 THR 70 HG23 0.27 0.00 -0.13 -0.04 1.22 1.32 3b8yB1 ARG 71 H -0.27 0.47 0.21 -0.55 8.46 8.33 3b8yB1 ARG 71 HA -1.34 0.14 0.65 -0.75 4.34 3.04 3b8yB1 ARG 71 HB2 -0.31 0.01 0.17 -0.04 1.90 1.73 3b8yB1 ARG 71 HB3 -0.58 0.17 0.34 -0.04 1.80 1.68 3b8yB1 ARG 71 HG2 -0.15 0.08 -0.27 -0.04 1.67 1.29 3b8yB1 ARG 71 HG3 -0.15 -0.09 -0.03 -0.04 1.67 1.36 3b8yB1 ARG 71 HD2 -0.28 -0.01 -0.01 -0.04 3.22 2.88 3b8yB1 ARG 71 HD3 -0.15 0.19 0.04 -0.04 3.22 3.27 3b8yB1 THR 72 H -0.43 0.09 0.15 -0.55 8.28 7.54 3b8yB1 THR 72 HA -0.37 0.31 0.88 -0.75 4.39 4.46 3b8yB1 THR 72 HB 0.01 -0.01 0.11 -0.04 4.32 4.39 3b8yB1 THR 72 HG23 -0.11 0.00 -0.12 -0.04 1.22 0.95 3b8yB1 PHE 73 H 0.28 0.56 0.30 -0.55 8.34 8.92 3b8yB1 PHE 73 HA 0.15 0.07 0.65 -0.75 4.62 4.73 3b8yB1 PHE 73 HB2 0.51 0.06 -0.33 -0.04 3.15 3.35 3b8yB1 PHE 73 HB3 0.29 -0.05 -0.10 -0.04 3.06 3.16 3b8yB1 PHE 73 HD2 0.05 -0.02 -0.11 -0.04 7.28 7.16 3b8yB1 PHE 73 HE2 0.03 -0.03 -0.10 -0.04 7.38 7.24 3b8yB1 PHE 73 HZ 0.01 0.04 -0.07 -0.04 7.32 7.26 3b8yB1 LYS 74 H -0.67 0.18 0.14 -0.55 8.42 7.51 3b8yB1 LYS 74 HA -0.41 0.22 0.90 -0.75 4.32 4.27 3b8yB1 LYS 74 HB2 -0.07 0.01 -0.05 -0.04 1.87 1.71 3b8yB1 LYS 74 HB3 -0.26 -0.02 0.08 -0.04 1.79 1.54 3b8yB1 LYS 74 HG2 -0.32 -0.01 -0.36 -0.04 1.46 0.73 3b8yB1 LYS 74 HG3 -0.42 0.03 -0.11 -0.04 1.46 0.93 3b8yB1 LYS 74 HD2 -0.06 0.04 -0.08 -0.04 1.69 1.54 3b8yB1 LYS 74 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.56 3b8yB1 LYS 74 HE2 -0.12 -0.02 -0.04 -0.04 2.99 2.77 3b8yB1 LYS 74 HE3 -0.13 -0.02 -0.12 -0.04 2.99 2.68 3b8yB1 ASP 75 H -0.44 0.42 0.13 -0.55 8.40 7.96 3b8yB1 ASP 75 HA -0.25 0.10 0.80 -0.75 4.63 4.53 3b8yB1 ASP 75 HB2 -0.08 0.01 -0.26 -0.04 2.71 2.34 3b8yB1 ASP 75 HB3 -0.12 -0.00 0.06 -0.04 2.70 2.59 3b8yB1 ALA 76 H -0.11 0.17 0.05 -0.55 8.40 7.95 3b8yB1 ALA 76 HA -0.09 0.24 0.58 -0.75 4.34 4.31 3b8yB1 ALA 76 HB3 -0.05 0.03 0.11 -0.04 1.41 1.45 3b8yB1 LEU 82 HA -0.07 -0.08 0.26 -0.75 4.35 3.71 3b8yB1 LEU 82 HB2 -0.07 -0.02 0.10 -0.04 1.64 1.60 3b8yB1 LEU 82 HB3 -0.22 -0.02 0.23 -0.04 1.64 1.58 3b8yB1 LEU 82 HG -0.07 -0.02 0.05 -0.04 1.64 1.56 3b8yB1 LEU 82 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 3b8yB1 LEU 82 HD23 -0.33 -0.03 -0.05 -0.04 0.89 0.44 3b8yB1 ASN 83 H -0.02 0.16 0.13 -0.55 8.53 8.25 3b8yB1 ASN 83 HA -0.19 0.13 0.87 -0.75 4.76 4.82 3b8yB1 ASN 83 HB2 0.17 0.04 0.04 -0.04 2.88 3.09 3b8yB1 ASN 83 HB3 -0.44 -0.12 0.00 -0.04 2.79 2.19 3b8yB1 ASN 83 HD21 0.01 0.02 -0.05 -0.04 7.03 6.97 3b8yB1 ASN 83 HD22 0.12 0.00 -0.02 -0.04 7.74 7.79 3b8yB1 TYR 84 H -0.12 0.02 0.15 -0.55 8.29 7.78 3b8yB1 TYR 84 HA 0.15 0.40 1.03 -0.75 4.56 5.38 3b8yB1 TYR 84 HB2 -0.05 -0.10 0.01 -0.04 3.06 2.87 3b8yB1 TYR 84 HB3 -0.55 0.06 -0.03 -0.04 2.98 2.42 3b8yB1 TYR 84 HD2 0.02 0.04 -0.18 -0.04 7.15 6.98 3b8yB1 TYR 84 HE2 0.04 -0.01 -0.12 -0.04 6.85 6.72 3b8yB1 TRP 85 H 0.32 0.63 0.31 -0.55 7.97 8.69 3b8yB1 TRP 85 HA -0.20 0.27 0.90 -0.75 4.62 4.84 3b8yB1 TRP 85 HB2 0.03 0.06 -0.07 -0.04 3.23 3.21 3b8yB1 TRP 85 HB3 -0.67 0.01 -0.09 -0.04 3.23 2.45 3b8yB1 TRP 85 HD1 -0.31 0.02 -0.13 -0.04 7.22 6.75 3b8yB1 TRP 85 HE1 -0.05 0.02 -0.12 -0.04 10.20 10.01 3b8yB1 TRP 85 HE3 -0.01 0.07 -0.73 -0.04 7.59 6.88 3b8yB1 TRP 85 HZ2 -0.01 0.03 -0.10 -0.04 7.44 7.31 3b8yB1 TRP 85 HZ3 -0.06 0.24 -0.27 -0.04 7.13 7.01 3b8yB1 TRP 85 HH2 -0.02 0.00 -0.09 -0.04 7.19 7.04 3b8yB1 TYR 86 H -0.16 0.74 0.36 -0.55 8.29 8.67 3b8yB1 TYR 86 HA 0.20 0.40 1.22 -0.75 4.56 5.63 3b8yB1 TYR 86 HB2 -0.06 -0.04 -0.04 -0.04 3.06 2.88 3b8yB1 TYR 86 HB3 0.04 0.01 -0.05 -0.04 2.98 2.94 3b8yB1 TYR 86 HD2 0.03 0.05 -0.21 -0.04 7.15 6.98 3b8yB1 TYR 86 HE2 0.03 -0.03 -0.17 -0.04 6.85 6.64 3b8yB1 TRP 87 H 0.51 0.68 0.36 -0.55 7.97 8.97 3b8yB1 TRP 87 HA 0.07 0.27 0.71 -0.75 4.62 4.91 3b8yB1 TRP 87 HB2 0.12 -0.08 -0.03 -0.04 3.23 3.20 3b8yB1 TRP 87 HB3 0.01 0.00 -0.12 -0.04 3.23 3.09 3b8yB1 TRP 87 HD1 0.01 0.24 -0.20 -0.04 7.22 7.23 3b8yB1 TRP 87 HE1 0.03 -0.02 -0.09 -0.04 10.20 10.08 3b8yB1 TRP 87 HE3 0.14 0.03 -0.45 -0.04 7.59 7.27 3b8yB1 TRP 87 HZ2 0.03 0.10 -0.08 -0.04 7.44 7.46 3b8yB1 TRP 87 HZ3 0.13 -0.03 -0.25 -0.04 7.13 6.94 3b8yB1 TRP 87 HH2 -0.03 0.00 -0.40 -0.04 7.19 6.72 3b8yB1 VAL 88 H 0.08 0.23 0.10 -0.55 8.24 8.11 3b8yB1 VAL 88 HA -0.15 0.38 1.11 -0.75 4.13 4.71 3b8yB1 VAL 88 HB -0.50 -0.04 -0.01 -0.04 2.12 1.52 3b8yB1 VAL 88 HG13 -1.28 -0.00 -0.35 -0.04 0.97 -0.70 3b8yB1 VAL 88 HG23 -0.72 -0.01 -0.29 -0.04 0.95 -0.11 3b8yB1 ASP 89 H -0.01 0.93 0.25 -0.55 8.40 9.02 3b8yB1 ASP 89 HA -0.00 0.17 0.84 -0.75 4.63 4.88 3b8yB1 ASP 89 HB2 0.09 0.01 -0.08 -0.04 2.71 2.68 3b8yB1 ASP 89 HB3 0.22 -0.02 0.12 -0.04 2.70 2.98 3b8yB1 VAL 90 H -0.02 0.63 0.09 -0.55 8.24 8.38 3b8yB1 VAL 90 HA 0.01 0.12 0.68 -0.75 4.13 4.18 3b8yB1 VAL 90 HB 0.04 0.03 0.17 -0.04 2.12 2.31 3b8yB1 VAL 90 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.80 3b8yB1 VAL 90 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 3b8yB1 VAL 91 H 0.02 0.61 0.34 -0.55 8.24 8.66 3b8yB1 VAL 91 HA 0.02 0.34 0.95 -0.75 4.13 4.68 3b8yB1 VAL 91 HB 0.02 -0.06 0.07 -0.04 2.12 2.11 3b8yB1 VAL 91 HG13 0.01 0.05 -0.27 -0.04 0.97 0.72 3b8yB1 VAL 91 HG23 0.02 0.01 -0.23 -0.04 0.95 0.71 3b8yB1 SER 92 H 0.02 0.62 0.18 -0.55 8.46 8.73 3b8yB1 SER 92 HA 0.03 0.18 0.62 -0.75 4.49 4.56 3b8yB1 SER 92 HB2 0.02 -0.11 0.06 -0.04 3.95 3.89 3b8yB1 SER 92 HB3 0.02 0.03 -0.13 -0.04 3.93 3.82 3b8yB1 GLU 93 H 0.02 0.34 0.26 -0.55 8.60 8.67 3b8yB1 GLU 93 HA 0.01 0.12 0.43 -0.75 4.29 4.10 3b8yB1 GLU 93 HB2 0.01 0.04 0.22 -0.04 2.09 2.32 3b8yB1 GLU 93 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 3b8yB1 GLU 93 HG2 0.01 -0.01 0.02 -0.04 2.34 2.31 3b8yB1 GLU 93 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 3b8yB1 ASN 94 H 0.01 0.06 -0.08 -0.55 8.53 7.98 3b8yB1 ASN 94 HA 0.01 0.16 0.46 -0.75 4.76 4.63 3b8yB1 ASN 94 HB2 0.01 -0.06 0.03 -0.04 2.88 2.82 3b8yB1 ASN 94 HB3 0.00 0.06 0.15 -0.04 2.79 2.97 3b8yB1 ASN 94 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 3b8yB1 ASN 94 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 3b8yB1 GLN 95 H 0.01 0.32 -1.12 -0.55 8.47 7.14 3b8yB1 GLN 95 HA 0.01 0.12 0.16 -0.75 4.36 3.90 3b8yB1 GLN 95 HB2 0.00 -0.02 -0.39 -0.04 2.15 1.71 3b8yB1 GLN 95 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 3b8yB1 GLN 95 HG2 0.00 -0.03 -0.01 -0.04 2.40 2.32 3b8yB1 GLN 95 HG3 0.00 -0.03 0.04 -0.04 2.39 2.36 3b8yB1 GLN 95 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 3b8yB1 GLN 95 HE22 0.01 0.00 -0.06 -0.04 7.69 7.60 3b8yB1 ALA 96 H 0.01 -0.11 -0.55 -0.55 8.40 7.20 3b8yB1 ALA 96 HA 0.00 0.13 0.47 -0.75 4.34 4.18 3b8yB1 ALA 96 HB3 0.01 -0.00 -0.05 -0.04 1.41 1.33 3b8yB1 GLN 97 H -0.00 0.18 0.15 -0.55 8.47 8.25 3b8yB1 GLN 97 HA 0.01 0.22 0.83 -0.75 4.36 4.66 3b8yB1 GLN 97 HB2 -0.02 -0.01 0.07 -0.04 2.15 2.15 3b8yB1 GLN 97 HB3 -0.01 -0.03 -0.11 -0.04 2.02 1.82 3b8yB1 GLN 97 HG2 0.00 0.04 -0.32 -0.04 2.40 2.08 3b8yB1 GLN 97 HG3 -0.01 0.05 -0.01 -0.04 2.39 2.38 3b8yB1 GLN 97 HE21 -0.05 -0.00 -0.07 -0.04 6.97 6.80 3b8yB1 GLN 97 HE22 -0.05 -0.01 -0.05 -0.04 7.69 7.54 3b8yB1 VAL 98 H 0.01 0.64 0.07 -0.55 8.24 8.41 3b8yB1 VAL 98 HA 0.01 0.20 0.85 -0.75 4.13 4.44 3b8yB1 VAL 98 HB 0.03 -0.02 0.15 -0.04 2.12 2.24 3b8yB1 VAL 98 HG13 0.03 0.01 -0.27 -0.04 0.97 0.70 3b8yB1 VAL 98 HG23 0.02 0.00 -0.24 -0.04 0.95 0.69 3b8yB1 VAL 99 H 0.00 0.19 -0.03 -0.55 8.24 7.85 3b8yB1 VAL 99 HA 0.02 0.08 0.74 -0.75 4.13 4.21 3b8yB1 VAL 99 HB -0.00 0.02 0.07 -0.04 2.12 2.16 3b8yB1 VAL 99 HG13 0.03 0.08 -0.08 -0.04 0.97 0.96 3b8yB1 VAL 99 HG23 -0.08 -0.02 -0.09 -0.04 0.95 0.73 3b8yB1 SER 100 H 0.08 0.31 0.28 -0.55 8.46 8.59 3b8yB1 SER 100 HA 0.07 0.28 0.74 -0.75 4.49 4.83 3b8yB1 SER 100 HB2 0.06 -0.17 0.10 -0.04 3.95 3.90 3b8yB1 SER 100 HB3 0.01 -0.00 0.06 -0.04 3.93 3.95 3b8yB1 ASN 101 H 0.07 0.05 0.27 -0.55 8.53 8.37 3b8yB1 ASN 101 HA 0.12 0.07 0.54 -0.75 4.76 4.74 3b8yB1 ASN 101 HB2 0.02 0.05 0.21 -0.04 2.88 3.13 3b8yB1 ASN 101 HB3 0.05 0.00 0.20 -0.04 2.79 3.00 3b8yB1 ASN 101 HD21 0.02 0.40 0.11 -0.04 7.03 7.51 3b8yB1 ASN 101 HD22 -0.01 0.25 -0.08 -0.04 7.74 7.85 3b8yB1 ALA 102 H -0.02 0.08 0.20 -0.55 8.40 8.11 3b8yB1 ALA 102 HA -0.86 0.38 0.88 -0.75 4.34 3.99 3b8yB1 ALA 102 HB3 -0.48 -0.02 0.05 -0.04 1.41 0.92 3b8yB1 VAL 103 H -0.39 0.45 0.33 -0.55 8.24 8.09 3b8yB1 VAL 103 HA -0.14 0.18 0.71 -0.75 4.13 4.12 3b8yB1 VAL 103 HB -0.06 -0.02 -0.06 -0.04 2.12 1.94 3b8yB1 VAL 103 HG13 -0.03 -0.01 -0.44 -0.04 0.97 0.44 3b8yB1 VAL 103 HG23 0.01 0.02 -0.23 -0.04 0.95 0.70 3b8yB1 THR 104 H -0.23 0.30 0.14 -0.55 8.28 7.94 3b8yB1 THR 104 HA -0.43 0.26 0.91 -0.75 4.39 4.39 3b8yB1 THR 104 HB -1.86 -0.02 -0.15 -0.04 4.32 2.24 3b8yB1 THR 104 HG23 -0.39 0.02 -0.11 -0.04 1.22 0.70 3b8yB1 THR 105 H -0.34 0.32 0.21 -0.55 8.28 7.92 3b8yB1 THR 105 HA -0.09 0.08 0.40 -0.75 4.39 4.03 3b8yB1 THR 105 HB -0.04 0.03 0.05 -0.04 4.32 4.31 3b8yB1 THR 105 HG23 0.10 0.03 0.03 -0.04 1.22 1.34 3b8yB1 ALA 106 H -0.45 0.05 -0.20 -0.55 8.40 7.25 3b8yB1 ALA 106 HA -0.11 0.12 0.20 -0.75 4.34 3.80 3b8yB1 ALA 106 HB3 -0.16 0.01 -0.01 -0.04 1.41 1.21 3b8yB1 SER 119 HA -0.01 0.02 0.20 -0.75 4.49 3.95 3b8yB1 SER 119 HB2 0.00 0.00 0.11 -0.04 3.95 4.02 3b8yB1 SER 119 HB3 -0.00 0.01 0.05 -0.04 3.93 3.94 3b8yB1 GLU 120 H -0.01 0.26 0.04 -0.55 8.60 8.35 3b8yB1 GLU 120 HA 0.04 0.15 0.61 -0.75 4.29 4.33 3b8yB1 GLU 120 HB2 0.07 -0.02 0.19 -0.04 2.09 2.29 3b8yB1 GLU 120 HB3 0.03 -0.00 0.08 -0.04 1.99 2.05 3b8yB1 GLU 120 HG2 -0.02 0.05 0.04 -0.04 2.34 2.38 3b8yB1 GLU 120 HG3 0.11 -0.02 -0.07 -0.04 2.34 2.32 3b8yB1 CYS 121 H 0.04 0.22 -0.72 -0.55 8.50 7.50 3b8yB1 CYS 121 HA 0.32 0.09 0.67 -0.75 4.58 4.91 3b8yB1 CYS 121 HB2 0.04 0.05 0.10 -0.04 2.97 3.11 3b8yB1 CYS 121 HB3 0.11 -0.01 -0.05 -0.04 2.97 2.98 3b8yB1 LYS 122 H 0.09 0.28 0.11 -0.55 8.42 8.34 3b8yB1 LYS 122 HA 0.02 0.18 0.87 -0.75 4.32 4.64 3b8yB1 LYS 122 HB2 0.00 0.06 0.06 -0.04 1.87 1.95 3b8yB1 LYS 122 HB3 0.02 0.01 -0.08 -0.04 1.79 1.69 3b8yB1 LYS 122 HG2 0.04 0.05 -0.02 -0.04 1.46 1.49 3b8yB1 LYS 122 HG3 -0.00 0.02 -0.05 -0.04 1.46 1.39 3b8yB1 LYS 122 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 3b8yB1 LYS 122 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 3b8yB1 LYS 122 HE2 0.02 0.03 -0.05 -0.04 2.99 2.94 3b8yB1 LYS 122 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.92 3b8yB1 PRO 123 HA -0.04 0.17 0.56 -0.51 4.44 4.63 3b8yB1 PRO 123 HB2 -0.02 0.03 0.02 -0.04 2.28 2.27 3b8yB1 PRO 123 HB3 -0.02 -0.05 0.09 -0.04 2.02 2.00 3b8yB1 PRO 123 HG2 -0.01 -0.00 0.17 -0.04 2.03 2.15 3b8yB1 PRO 123 HG3 -0.01 0.30 0.26 -0.04 2.03 2.53 3b8yB1 PRO 123 HD2 -0.00 0.10 0.31 -0.04 3.68 4.05 3b8yB1 PRO 123 HD3 -0.01 0.01 0.25 -0.04 3.65 3.86 3b8yB1 GLY 124 H -0.07 0.51 0.38 -0.55 8.43 8.71 3b8yB1 GLY 124 HA2 -0.07 0.06 0.37 -0.51 4.01 3.86 3b8yB1 GLY 124 HA3 -0.06 0.06 0.71 -0.51 4.01 4.21 3b8yB1 ALA 125 H -0.11 0.40 -0.05 -0.55 8.40 8.09 3b8yB1 ALA 125 HA -0.18 0.02 0.34 -0.75 4.34 3.77 3b8yB1 ALA 125 HB3 -0.32 -0.02 0.16 -0.04 1.41 1.19 3b8yB1 THR 126 H -0.44 0.21 0.15 -0.55 8.28 7.66 3b8yB1 THR 126 HA -0.34 0.18 0.84 -0.75 4.39 4.30 3b8yB1 THR 126 HB -0.12 -0.05 0.08 -0.04 4.32 4.19 3b8yB1 THR 126 HG23 -0.06 -0.03 -0.23 -0.04 1.22 0.86 3b8yB1 PHE 127 H -0.19 0.66 0.32 -0.55 8.34 8.57 3b8yB1 PHE 127 HA 0.00 0.17 0.97 -0.75 4.62 5.01 3b8yB1 PHE 127 HB2 0.00 -0.06 0.06 -0.04 3.15 3.11 3b8yB1 PHE 127 HB3 0.00 0.03 -0.01 -0.04 3.06 3.04 3b8yB1 PHE 127 HD2 -0.00 0.03 -0.11 -0.04 7.28 7.15 3b8yB1 PHE 127 HE2 -0.01 0.04 -0.09 -0.04 7.38 7.28 3b8yB1 PHE 127 HZ -0.01 0.01 -0.05 -0.04 7.32 7.22 3b8yB1 GLU 128 H 0.14 0.25 0.14 -0.55 8.60 8.59 3b8yB1 GLU 128 HA 0.07 0.33 1.04 -0.75 4.29 4.97 3b8yB1 GLU 128 HB2 0.04 -0.01 0.06 -0.04 2.09 2.14 3b8yB1 GLU 128 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 3b8yB1 GLU 128 HG2 0.03 0.03 -0.14 -0.04 2.34 2.22 3b8yB1 GLU 128 HG3 0.02 -0.00 -0.36 -0.04 2.34 1.96 3b8yB1 ASN 129 H 0.04 0.50 0.12 -0.55 8.53 8.64 3b8yB1 ASN 129 HA 0.03 0.29 0.46 -0.75 4.76 4.78 3b8yB1 ASN 129 HB2 0.02 0.09 0.01 -0.04 2.88 2.96 3b8yB1 ASN 129 HB3 0.02 -0.04 0.25 -0.04 2.79 2.98 3b8yB1 ASN 129 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.93 3b8yB1 ASN 129 HD22 0.02 0.03 -0.17 -0.04 7.74 7.58 3b8yB1 ARG 130 H 0.04 0.13 -0.05 -0.55 8.46 8.02 3b8yB1 ARG 130 HA 0.00 0.08 0.61 -0.75 4.34 4.28 3b8yB1 ARG 130 HB2 -0.01 -0.00 0.08 -0.04 1.90 1.92 3b8yB1 ARG 130 HB3 0.01 0.19 -0.20 -0.04 1.80 1.76 3b8yB1 ARG 130 HG2 0.06 0.06 -0.27 -0.04 1.67 1.48 3b8yB1 ARG 130 HG3 -0.01 -0.07 -0.38 -0.04 1.67 1.17 3b8yB1 ARG 130 HD2 -0.04 0.05 -0.11 -0.04 3.22 3.08 3b8yB1 ARG 130 HD3 0.02 0.03 -0.04 -0.04 3.22 3.20 3b8yB1 THR 131 H -0.03 0.21 0.18 -0.55 8.28 8.09 3b8yB1 THR 131 HA -0.05 0.09 0.89 -0.75 4.39 4.56 3b8yB1 THR 131 HB -0.03 0.01 0.11 -0.04 4.32 4.36 3b8yB1 THR 131 HG23 -0.04 -0.01 -0.21 -0.04 1.22 0.93 3b8yB1 VAL 132 H -0.15 0.62 0.21 -0.55 8.24 8.37 3b8yB1 VAL 132 HA -0.19 0.17 0.99 -0.75 4.13 4.34 3b8yB1 VAL 132 HB -0.68 0.03 0.15 -0.04 2.12 1.58 3b8yB1 VAL 132 HG13 -0.54 -0.01 -0.24 -0.04 0.97 0.14 3b8yB1 VAL 132 HG23 -0.62 -0.00 -0.21 -0.04 0.95 0.08 3b8yB1 ASP 133 H -0.12 0.24 0.14 -0.55 8.40 8.11 3b8yB1 ASP 133 HA -0.07 0.18 0.96 -0.75 4.63 4.95 3b8yB1 ASP 133 HB2 -0.04 -0.01 -0.01 -0.04 2.71 2.60 3b8yB1 ASP 133 HB3 -0.04 0.06 0.15 -0.04 2.70 2.83 3b8yB1 CYS 134 H -0.06 0.65 0.32 -0.55 8.50 8.87 3b8yB1 CYS 134 HA -0.04 0.16 0.73 -0.75 4.58 4.68 3b8yB1 CYS 134 HB2 -0.04 0.43 0.25 -0.04 2.97 3.57 3b8yB1 CYS 134 HB3 -0.02 -0.04 0.22 -0.04 2.97 3.08 3b8yB1 GLY 135 H -0.02 0.01 -0.18 -0.55 8.43 7.69 3b8yB1 GLY 135 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.76 3b8yB1 GLY 135 HA3 -0.01 0.07 0.31 -0.51 4.01 3.87 3b8yB1 GLY 136 H -0.02 0.36 -0.20 -0.55 8.43 8.02 3b8yB1 GLY 136 HA2 -0.02 -0.08 0.05 -0.51 4.01 3.45 3b8yB1 GLY 136 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 3b8yB1 VAL 137 H -0.02 0.45 -0.10 -0.55 8.24 8.03 3b8yB1 VAL 137 HA -0.01 0.05 0.58 -0.75 4.13 4.00 3b8yB1 VAL 137 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 3b8yB1 VAL 137 HG13 -0.01 0.06 0.11 -0.04 0.97 1.09 3b8yB1 VAL 137 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96 3b8yB1 THR 138 H -0.01 0.15 0.23 -0.55 8.28 8.09 3b8yB1 THR 138 HA -0.04 0.24 1.03 -0.75 4.39 4.87 3b8yB1 THR 138 HB -0.01 -0.03 0.19 -0.04 4.32 4.43 3b8yB1 THR 138 HG23 -0.02 -0.02 -0.14 -0.04 1.22 1.01 3b8yB1 ILE 139 H -0.04 0.48 0.34 -0.55 8.25 8.49 3b8yB1 ILE 139 HA -0.01 0.22 1.01 -0.75 4.18 4.65 3b8yB1 ILE 139 HB -0.01 -0.04 0.20 -0.04 1.89 1.99 3b8yB1 ILE 139 HG12 -0.04 0.04 -0.01 -0.04 1.49 1.44 3b8yB1 ILE 139 HG13 -0.03 -0.03 -0.28 -0.04 1.21 0.82 3b8yB1 ILE 139 HG23 -0.00 0.05 -0.15 -0.04 0.93 0.79 3b8yB1 ILE 139 HD13 -0.01 -0.01 -0.25 -0.04 0.88 0.57 3b8yB1 GLY 140 H -0.01 0.34 0.30 -0.55 8.43 8.51 3b8yB1 GLY 140 HA2 -0.01 0.20 0.38 -0.51 4.01 4.07 3b8yB1 GLY 140 HA3 -0.00 -0.07 0.53 -0.51 4.01 3.96 3b8yB1 THR 141 H 0.00 0.18 0.14 -0.55 8.28 8.06 3b8yB1 THR 141 HA -0.00 0.14 0.70 -0.75 4.39 4.48 3b8yB1 THR 141 HB -0.01 -0.00 0.09 -0.04 4.32 4.36 3b8yB1 THR 141 HG23 -0.02 0.00 -0.12 -0.04 1.22 1.05 3b8yB1 SER 142 H 0.00 0.32 0.18 -0.55 8.46 8.41 3b8yB1 SER 142 HA 0.01 0.22 0.67 -0.75 4.49 4.64 3b8yB1 SER 142 HB2 0.00 -0.06 0.08 -0.04 3.95 3.94 3b8yB1 SER 142 HB3 0.00 0.09 -0.11 -0.04 3.93 3.87 3b8yB1 CYS 143 H 0.01 0.15 0.06 -0.55 8.50 8.17 3b8yB1 CYS 143 HA 0.01 0.09 0.57 -0.75 4.58 4.49 3b8yB1 CYS 143 HB2 0.03 -0.21 -0.12 -0.04 2.97 2.63 3b8yB1 CYS 143 HB3 0.02 0.11 0.12 -0.04 2.97 3.19 3b8yB1 PRO 144 HA 0.00 0.12 0.31 -0.51 4.44 4.36 3b8yB1 PRO 144 HB2 -0.00 0.04 0.08 -0.04 2.28 2.36 3b8yB1 PRO 144 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 3b8yB1 PRO 144 HG2 0.00 0.06 0.08 -0.04 2.03 2.13 3b8yB1 PRO 144 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 3b8yB1 PRO 144 HD2 0.00 0.14 0.11 -0.04 3.68 3.89 3b8yB1 PRO 144 HD3 0.00 0.07 0.01 -0.04 3.65 3.69 3b8yB1 LYS 151 HA -0.06 0.01 0.21 -0.75 4.32 3.73 3b8yB1 LYS 151 HB2 -0.02 -0.03 0.05 -0.04 1.87 1.82 3b8yB1 LYS 151 HB3 -0.03 -0.08 0.05 -0.04 1.79 1.68 3b8yB1 LYS 151 HG2 -0.04 -0.04 -0.06 -0.04 1.46 1.28 3b8yB1 LYS 151 HG3 -0.06 0.15 -0.26 -0.04 1.46 1.24 3b8yB1 LYS 151 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.62 3b8yB1 LYS 151 HD3 -0.05 0.03 0.04 -0.04 1.68 1.66 3b8yB1 LYS 151 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 3b8yB1 LYS 151 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 3b8yB1 PRO 152 HA -0.26 0.14 0.35 -0.51 4.44 4.16 3b8yB1 PRO 152 HB2 -0.29 0.05 -0.20 -0.04 2.28 1.80 3b8yB1 PRO 152 HB3 -1.38 0.03 -0.06 -0.04 2.02 0.58 3b8yB1 PRO 152 HG2 -0.15 0.04 0.02 -0.04 2.03 1.90 3b8yB1 PRO 152 HG3 -0.16 -0.01 -0.00 -0.04 2.03 1.82 3b8yB1 PRO 152 HD2 -0.11 0.07 0.14 -0.04 3.68 3.75 3b8yB1 PRO 152 HD3 -0.29 0.12 0.07 -0.04 3.65 3.51 3b8yB1 LEU 153 H -0.07 0.61 0.28 -0.55 8.37 8.64 3b8yB1 LEU 153 HA -0.06 -0.00 0.56 -0.75 4.35 4.10 3b8yB1 LEU 153 HB2 -0.02 0.04 0.05 -0.04 1.64 1.67 3b8yB1 LEU 153 HB3 -0.03 -0.10 0.00 -0.04 1.64 1.48 3b8yB1 LEU 153 HG -0.01 0.05 0.16 -0.04 1.64 1.79 3b8yB1 LEU 153 HD13 0.01 0.02 0.05 -0.04 0.93 0.96 3b8yB1 LEU 153 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 3b8yB1 ILE 154 H -0.05 0.32 0.10 -0.55 8.25 8.07 3b8yB1 ILE 154 HA -0.13 0.26 0.75 -0.75 4.18 4.30 3b8yB1 ILE 154 HB 0.04 -0.08 0.00 -0.04 1.89 1.81 3b8yB1 ILE 154 HG12 -0.00 -0.09 -0.49 -0.04 1.49 0.86 3b8yB1 ILE 154 HG13 0.06 -0.02 -0.20 -0.04 1.21 1.00 3b8yB1 ILE 154 HG23 0.08 -0.01 -0.23 -0.04 0.93 0.73 3b8yB1 ILE 154 HD13 0.06 0.08 -0.19 -0.04 0.88 0.78 3b8yB1 ILE 155 H -0.20 0.47 0.10 -0.55 8.25 8.07 3b8yB1 ILE 155 HA 0.03 0.15 1.07 -0.75 4.18 4.67 3b8yB1 ILE 155 HB -0.10 0.09 0.20 -0.04 1.89 2.04 3b8yB1 ILE 155 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.37 3b8yB1 ILE 155 HG13 0.00 -0.03 -0.05 -0.04 1.21 1.09 3b8yB1 ILE 155 HG23 0.01 -0.04 -0.18 -0.04 0.93 0.68 3b8yB1 ILE 155 HD13 -0.10 -0.00 -0.34 -0.04 0.88 0.40 3b8yB1 LEU 156 H 0.06 0.75 0.38 -0.55 8.37 9.02 3b8yB1 LEU 156 HA 0.08 0.27 1.07 -0.75 4.35 5.02 3b8yB1 LEU 156 HB2 0.07 -0.00 0.21 -0.04 1.64 1.87 3b8yB1 LEU 156 HB3 0.08 -0.05 0.03 -0.04 1.64 1.66 3b8yB1 LEU 156 HG 0.11 -0.01 -0.31 -0.04 1.64 1.40 3b8yB1 LEU 156 HD13 0.08 0.02 -0.13 -0.04 0.93 0.85 3b8yB1 LEU 156 HD23 0.25 0.00 -0.27 -0.04 0.89 0.84 3b8yB1 LYS 157 H 0.06 0.72 0.24 -0.55 8.42 8.88 3b8yB1 LYS 157 HA 0.02 0.07 0.81 -0.75 4.32 4.47 3b8yB1 LYS 157 HB2 0.03 0.01 0.17 -0.04 1.87 2.04 3b8yB1 LYS 157 HB3 0.02 -0.01 0.03 -0.04 1.79 1.79 3b8yB1 LYS 157 HG2 0.01 0.01 -0.19 -0.04 1.46 1.25 3b8yB1 LYS 157 HG3 0.01 0.04 -0.33 -0.04 1.46 1.13 3b8yB1 LYS 157 HD2 0.00 0.03 -0.12 -0.04 1.69 1.56 3b8yB1 LYS 157 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.55 3b8yB1 LYS 157 HE2 0.01 -0.04 -0.08 -0.04 2.99 2.84 3b8yB1 LYS 157 HE3 0.01 0.04 -0.15 -0.04 2.99 2.84 3b8yB1 ASN 158 H 0.02 0.57 0.10 -0.55 8.53 8.68 3b8yB1 ASN 158 HA 0.02 0.12 0.45 -0.75 4.76 4.60 3b8yB1 ASN 158 HB2 0.02 -0.05 -0.05 -0.04 2.88 2.76 3b8yB1 ASN 158 HB3 0.02 0.04 0.14 -0.04 2.79 2.96 3b8yB1 ASN 158 HD21 0.01 0.02 0.10 -0.04 7.03 7.12 3b8yB1 ASN 158 HD22 0.02 0.00 0.16 -0.04 7.74 7.87 3b8yB1 ALA 159 H 0.05 0.01 -0.21 -0.55 8.40 7.70 3b8yB1 ALA 159 HA 0.04 0.17 0.98 -0.75 4.34 4.77 3b8yB1 ALA 159 HB3 0.11 0.01 -0.14 -0.04 1.41 1.35 3b8yB1 THR 160 H 0.01 0.77 0.42 -0.55 8.28 8.93 3b8yB1 THR 160 HA 0.02 0.16 1.11 -0.75 4.39 4.93 3b8yB1 THR 160 HB -0.02 -0.09 0.10 -0.04 4.32 4.27 3b8yB1 THR 160 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 3b8yB1 VAL 161 H 0.01 0.69 0.43 -0.55 8.24 8.82 3b8yB1 VAL 161 HA -0.10 0.24 0.92 -0.75 4.13 4.44 3b8yB1 VAL 161 HB 0.11 -0.01 -0.08 -0.04 2.12 2.09 3b8yB1 VAL 161 HG13 0.03 0.00 -0.01 -0.04 0.97 0.95 3b8yB1 VAL 161 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.82 3b8yB1 LYS 162 H -0.07 0.49 0.32 -0.55 8.42 8.61 3b8yB1 LYS 162 HA -0.04 0.42 0.86 -0.75 4.32 4.81 3b8yB1 LYS 162 HB2 -0.01 0.00 0.03 -0.04 1.87 1.85 3b8yB1 LYS 162 HB3 -0.02 -0.03 -0.20 -0.04 1.79 1.49 3b8yB1 LYS 162 HG2 -0.05 0.13 0.10 -0.04 1.46 1.61 3b8yB1 LYS 162 HG3 -0.02 -0.05 -0.14 -0.04 1.46 1.21 3b8yB1 LYS 162 HD2 -0.03 -0.03 -0.26 -0.04 1.69 1.33 3b8yB1 LYS 162 HD3 -0.03 -0.02 -0.24 -0.04 1.68 1.35 3b8yB1 LYS 162 HE2 0.01 -0.02 -0.17 -0.04 2.99 2.77 3b8yB1 LYS 162 HE3 -0.00 0.02 -0.14 -0.04 2.99 2.83 3b8yB1 ASN 163 H -0.03 0.58 0.25 -0.55 8.53 8.77 3b8yB1 ASN 163 HA -0.02 0.21 0.44 -0.75 4.76 4.63 3b8yB1 ASN 163 HB2 -0.02 -0.10 0.23 -0.04 2.88 2.95 3b8yB1 ASN 163 HB3 0.00 0.02 0.06 -0.04 2.79 2.83 3b8yB1 ASN 163 HD21 0.03 0.02 -0.11 -0.04 7.03 6.93 3b8yB1 ASN 163 HD22 0.00 -0.08 -0.12 -0.04 7.74 7.50 3b8yB1 LEU 164 H -0.10 0.51 0.23 -0.55 8.37 8.45 3b8yB1 LEU 164 HA -0.07 0.22 0.66 -0.75 4.35 4.41 3b8yB1 LEU 164 HB2 -0.07 0.04 -0.31 -0.04 1.64 1.25 3b8yB1 LEU 164 HB3 -0.16 -0.10 -0.14 -0.04 1.64 1.20 3b8yB1 LEU 164 HG -0.15 0.06 -0.34 -0.04 1.64 1.17 3b8yB1 LEU 164 HD13 -0.04 0.05 0.02 -0.04 0.93 0.93 3b8yB1 LEU 164 HD23 -0.07 -0.03 -0.19 -0.04 0.89 0.56 3b8yB1 ARG 165 H -0.09 0.63 0.22 -0.55 8.46 8.67 3b8yB1 ARG 165 HA -0.16 0.10 1.03 -0.75 4.34 4.55 3b8yB1 ARG 165 HB2 -0.05 0.01 -0.04 -0.04 1.90 1.77 3b8yB1 ARG 165 HB3 -0.05 0.02 0.04 -0.04 1.80 1.77 3b8yB1 ARG 165 HG2 -0.04 -0.01 -0.25 -0.04 1.67 1.33 3b8yB1 ARG 165 HG3 -0.04 -0.02 0.01 -0.04 1.67 1.58 3b8yB1 ARG 165 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.13 3b8yB1 ARG 165 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.06 3b8yB1 ILE 166 H -0.20 0.91 0.39 -0.55 8.25 8.79 3b8yB1 ILE 166 HA -0.10 0.21 0.93 -0.75 4.18 4.47 3b8yB1 ILE 166 HB -0.18 -0.12 0.24 -0.04 1.89 1.79 3b8yB1 ILE 166 HG12 -0.57 -0.03 -0.23 -0.04 1.49 0.62 3b8yB1 ILE 166 HG13 -0.75 -0.01 -0.09 -0.04 1.21 0.33 3b8yB1 ILE 166 HG23 0.03 0.05 -0.07 -0.04 0.93 0.90 3b8yB1 ILE 166 HD13 -0.16 0.02 -0.15 -0.04 0.88 0.55 3b8yB1 SER 167 H -0.02 0.66 0.23 -0.55 8.46 8.78 3b8yB1 SER 167 HA 0.01 0.03 0.40 -0.75 4.49 4.18 3b8yB1 SER 167 HB2 0.01 -0.10 0.05 -0.04 3.95 3.86 3b8yB1 SER 167 HB3 -0.00 0.14 0.01 -0.04 3.93 4.04 3b8yB1 ALA 168 H 0.03 0.15 0.16 -0.55 8.40 8.19 3b8yB1 ALA 168 HA 0.08 0.16 0.38 -0.75 4.34 4.21 3b8yB1 ALA 168 HB3 0.06 0.02 0.00 -0.04 1.41 1.44 3b8yB1 SER 169 H 0.03 -0.05 -0.29 -0.55 8.46 7.59 3b8yB1 SER 169 HA 0.03 0.28 0.83 -0.75 4.49 4.87 3b8yB1 SER 169 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 3b8yB1 SER 169 HB3 0.02 0.01 -0.02 -0.04 3.93 3.90 3b8yB1 GLY 170 H 0.02 0.02 -0.30 -0.55 8.43 7.63 3b8yB1 GLY 170 HA2 0.01 0.18 0.29 -0.51 4.01 3.98 3b8yB1 GLY 170 HA3 0.01 -0.14 0.20 -0.51 4.01 3.57 3b8yB1 GLY 171 H 0.05 0.20 -0.56 -0.55 8.43 7.57 3b8yB1 GLY 171 HA2 0.09 0.02 0.28 -0.51 4.01 3.88 3b8yB1 GLY 171 HA3 0.09 0.07 0.27 -0.51 4.01 3.93 3b8yB1 ALA 172 H 0.03 0.17 0.05 -0.55 8.40 8.11 3b8yB1 ALA 172 HA 0.01 0.04 0.15 -0.75 4.34 3.78 3b8yB1 ALA 172 HB3 -0.01 0.09 0.13 -0.04 1.41 1.59 3b8yB1 ASP 173 H -0.03 0.76 0.18 -0.55 8.40 8.77 3b8yB1 ASP 173 HA 0.04 -0.00 0.88 -0.75 4.63 4.80 3b8yB1 ASP 173 HB2 -0.00 0.19 -0.04 -0.04 2.71 2.82 3b8yB1 ASP 173 HB3 -0.13 -0.07 -0.37 -0.04 2.70 2.09 3b8yB1 GLY 174 H 0.08 0.34 -0.34 -0.55 8.43 7.96 3b8yB1 GLY 174 HA2 0.20 0.01 0.36 -0.51 4.01 4.07 3b8yB1 GLY 174 HA3 0.26 0.27 0.40 -0.51 4.01 4.43 3b8yB1 ILE 175 H 0.30 0.51 0.38 -0.55 8.25 8.89 3b8yB1 ILE 175 HA 0.07 0.15 1.10 -0.75 4.18 4.75 3b8yB1 ILE 175 HB 0.24 -0.02 0.11 -0.04 1.89 2.19 3b8yB1 ILE 175 HG12 0.06 -0.01 -0.11 -0.04 1.49 1.39 3b8yB1 ILE 175 HG13 0.17 0.01 -0.09 -0.04 1.21 1.26 3b8yB1 ILE 175 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.84 3b8yB1 ILE 175 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.72 3b8yB1 HIS 176 H 0.13 0.65 0.38 -0.55 8.41 9.02 3b8yB1 HIS 176 HA 0.02 0.22 1.13 -0.75 4.63 5.24 3b8yB1 HIS 176 HB2 -0.00 0.06 0.19 -0.04 3.26 3.48 3b8yB1 HIS 176 HB3 -0.01 -0.06 -0.06 -0.04 3.20 3.04 3b8yB1 HIS 176 HD2 0.02 0.18 -0.38 -0.04 6.97 6.74 3b8yB1 HIS 176 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.63 3b8yB1 CYS 177 H -0.01 0.61 0.27 -0.55 8.50 8.82 3b8yB1 CYS 177 HA 0.04 0.17 0.92 -0.75 4.58 4.95 3b8yB1 CYS 177 HB2 0.01 0.04 0.04 -0.04 2.97 3.01 3b8yB1 CYS 177 HB3 -0.03 -0.13 0.30 -0.04 2.97 3.07 3b8yB1 ASP 178 H 0.03 0.64 0.17 -0.55 8.40 8.69 3b8yB1 ASP 178 HA -0.03 0.18 0.75 -0.75 4.63 4.78 3b8yB1 ASP 178 HB2 0.02 0.04 0.04 -0.04 2.71 2.76 3b8yB1 ASP 178 HB3 0.00 0.02 0.12 -0.04 2.70 2.80 3b8yB1 SER 179 H 0.01 0.17 -0.02 -0.55 8.46 8.07 3b8yB1 SER 179 HA 0.00 0.13 0.51 -0.75 4.49 4.38 3b8yB1 SER 179 HB2 0.01 -0.01 0.14 -0.04 3.95 4.04 3b8yB1 SER 179 HB3 0.00 0.26 -0.10 -0.04 3.93 4.06 3b8yB1 GLY 180 H 0.01 0.22 0.18 -0.55 8.43 8.29 3b8yB1 GLY 180 HA2 0.01 0.12 0.41 -0.51 4.01 4.04 3b8yB1 GLY 180 HA3 0.01 0.08 0.48 -0.51 4.01 4.07 3b8yB1 ASN 181 H 0.01 0.19 0.28 -0.55 8.53 8.47 3b8yB1 ASN 181 HA 0.01 0.29 1.11 -0.75 4.76 5.42 3b8yB1 ASN 181 HB2 0.01 0.00 0.13 -0.04 2.88 2.99 3b8yB1 ASN 181 HB3 0.01 0.08 0.02 -0.04 2.79 2.86 3b8yB1 ASN 181 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 3b8yB1 ASN 181 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 3b8yB1 CYS 182 H 0.01 0.73 0.48 -0.55 8.50 9.16 3b8yB1 CYS 182 HA 0.03 0.46 1.04 -0.75 4.58 5.35 3b8yB1 CYS 182 HB2 0.02 -0.08 0.07 -0.04 2.97 2.94 3b8yB1 CYS 182 HB3 0.04 0.07 0.09 -0.04 2.97 3.13 3b8yB1 THR 183 H 0.02 0.46 0.32 -0.55 8.28 8.53 3b8yB1 THR 183 HA 0.00 0.25 0.90 -0.75 4.39 4.79 3b8yB1 THR 183 HB 0.00 -0.06 0.06 -0.04 4.32 4.29 3b8yB1 THR 183 HG23 -0.00 0.00 -0.16 -0.04 1.22 1.02 3b8yB1 ILE 184 H 0.01 0.75 0.24 -0.55 8.25 8.70 3b8yB1 ILE 184 HA 0.02 0.14 0.80 -0.75 4.18 4.39 3b8yB1 ILE 184 HB 0.07 -0.00 0.15 -0.04 1.89 2.07 3b8yB1 ILE 184 HG12 0.08 0.04 -0.12 -0.04 1.49 1.44 3b8yB1 ILE 184 HG13 0.05 -0.10 -0.29 -0.04 1.21 0.84 3b8yB1 ILE 184 HG23 0.17 0.00 -0.12 -0.04 0.93 0.94 3b8yB1 ILE 184 HD13 0.14 0.01 -0.16 -0.04 0.88 0.82 3b8yB1 GLU 185 H -0.01 0.79 0.20 -0.55 8.60 9.04 3b8yB1 GLU 185 HA -0.01 0.22 0.99 -0.75 4.29 4.73 3b8yB1 GLU 185 HB2 -0.01 -0.06 -0.06 -0.04 2.09 1.92 3b8yB1 GLU 185 HB3 -0.02 0.01 0.17 -0.04 1.99 2.11 3b8yB1 GLU 185 HG2 -0.01 -0.06 -0.13 -0.04 2.34 2.10 3b8yB1 GLU 185 HG3 -0.02 0.08 0.04 -0.04 2.34 2.40 3b8yB1 ASN 186 H -0.01 0.67 0.15 -0.55 8.53 8.79 3b8yB1 ASN 186 HA -0.01 -0.01 0.31 -0.75 4.76 4.30 3b8yB1 ASN 186 HB2 -0.04 0.17 -0.23 -0.04 2.88 2.73 3b8yB1 ASN 186 HB3 -0.01 -0.11 0.09 -0.04 2.79 2.72 3b8yB1 ASN 186 HD21 0.08 0.17 -0.20 -0.04 7.03 7.03 3b8yB1 ASN 186 HD22 0.04 -0.08 -0.06 -0.04 7.74 7.60 3b8yB1 VAL 187 H -0.01 0.19 -0.13 -0.55 8.24 7.73 3b8yB1 VAL 187 HA -0.26 0.29 0.91 -0.75 4.13 4.32 3b8yB1 VAL 187 HB -0.56 -0.02 -0.10 -0.04 2.12 1.41 3b8yB1 VAL 187 HG13 -1.27 0.01 -0.25 -0.04 0.97 -0.59 3b8yB1 VAL 187 HG23 -0.18 -0.02 -0.35 -0.04 0.95 0.37 3b8yB1 ILE 188 H -0.30 0.77 0.40 -0.55 8.25 8.57 3b8yB1 ILE 188 HA 0.08 0.31 1.13 -0.75 4.18 4.94 3b8yB1 ILE 188 HB -0.06 -0.04 0.13 -0.04 1.89 1.88 3b8yB1 ILE 188 HG12 0.05 -0.08 -0.13 -0.04 1.49 1.28 3b8yB1 ILE 188 HG13 -0.02 0.00 -0.37 -0.04 1.21 0.78 3b8yB1 ILE 188 HG23 0.05 -0.00 -0.21 -0.04 0.93 0.73 3b8yB1 ILE 188 HD13 0.03 0.01 -0.26 -0.04 0.88 0.63 3b8yB1 TRP 189 H 0.51 0.77 0.30 -0.55 7.97 9.01 3b8yB1 TRP 189 HA 0.05 0.13 0.89 -0.75 4.62 4.94 3b8yB1 TRP 189 HB2 0.10 -0.07 0.29 -0.04 3.23 3.52 3b8yB1 TRP 189 HB3 0.08 0.02 -0.04 -0.04 3.23 3.25 3b8yB1 TRP 189 HD1 0.05 0.01 -0.04 -0.04 7.22 7.20 3b8yB1 TRP 189 HE1 0.03 0.21 0.13 -0.04 10.20 10.53 3b8yB1 TRP 189 HE3 0.17 0.19 -0.21 -0.04 7.59 7.70 3b8yB1 TRP 189 HZ2 -0.01 0.05 -0.13 -0.04 7.44 7.31 3b8yB1 TRP 189 HZ3 0.10 0.05 -0.14 -0.04 7.13 7.09 3b8yB1 TRP 189 HH2 -0.11 -0.02 -0.14 -0.04 7.19 6.88 3b8yB1 GLU 190 H 0.10 0.58 0.08 -0.55 8.60 8.81 3b8yB1 GLU 190 HA 0.11 0.01 0.38 -0.75 4.29 4.04 3b8yB1 GLU 190 HB2 0.07 0.06 0.04 -0.04 2.09 2.22 3b8yB1 GLU 190 HB3 0.06 -0.05 0.05 -0.04 1.99 2.01 3b8yB1 GLU 190 HG2 0.02 0.08 -0.03 -0.04 2.34 2.37 3b8yB1 GLU 190 HG3 0.02 -0.11 0.02 -0.04 2.34 2.23 3b8yB1 ASP 191 H 0.20 0.13 -0.41 -0.55 8.40 7.78 3b8yB1 ASP 191 HA 0.14 0.22 0.38 -0.75 4.63 4.62 3b8yB1 ASP 191 HB2 0.16 0.01 -0.21 -0.04 2.71 2.62 3b8yB1 ASP 191 HB3 0.10 0.06 0.11 -0.04 2.70 2.93 3b8yB1 ILE 192 H 0.08 0.47 0.21 -0.55 8.25 8.45 3b8yB1 ILE 192 HA 0.18 -0.05 0.36 -0.75 4.18 3.92 3b8yB1 ILE 192 HB 0.00 0.03 -0.04 -0.04 1.89 1.83 3b8yB1 ILE 192 HG12 -0.20 -0.07 -0.04 -0.04 1.49 1.14 3b8yB1 ILE 192 HG13 0.09 0.22 -0.04 -0.04 1.21 1.43 3b8yB1 ILE 192 HG23 -0.04 0.04 -0.46 -0.04 0.93 0.44 3b8yB1 ILE 192 HD13 -0.08 -0.02 -0.15 -0.04 0.88 0.59 3b8yB1 CYS 193 H 0.10 0.05 -0.03 -0.55 8.50 8.07 3b8yB1 CYS 193 HA 0.03 0.17 0.66 -0.75 4.58 4.69 3b8yB1 CYS 193 HB2 0.06 -0.15 0.11 -0.04 2.97 2.95 3b8yB1 CYS 193 HB3 0.05 0.35 0.22 -0.04 2.97 3.55 3b8yB1 GLU 194 H 0.03 0.46 0.16 -0.55 8.60 8.70 3b8yB1 GLU 194 HA 0.00 0.08 0.53 -0.75 4.29 4.14 3b8yB1 GLU 194 HB2 0.03 0.04 0.18 -0.04 2.09 2.30 3b8yB1 GLU 194 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 3b8yB1 GLU 194 HG2 0.01 -0.01 0.07 -0.04 2.34 2.37 3b8yB1 GLU 194 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 3b8yB1 ASP 195 H 0.03 0.22 0.01 -0.55 8.40 8.11 3b8yB1 ASP 195 HA -0.04 0.42 0.49 -0.75 4.63 4.74 3b8yB1 ASP 195 HB2 -0.05 0.08 -0.18 -0.04 2.71 2.52 3b8yB1 ASP 195 HB3 -0.04 0.04 -0.09 -0.04 2.70 2.57 3b8yB1 ALA 196 H -0.19 0.29 0.24 -0.55 8.40 8.19 3b8yB1 ALA 196 HA -0.25 -0.06 0.41 -0.75 4.34 3.69 3b8yB1 ALA 196 HB3 -1.18 0.00 0.05 -0.04 1.41 0.24 3b8yB1 ALA 197 H -0.12 0.53 0.09 -0.55 8.40 8.36 3b8yB1 ALA 197 HA 0.15 0.31 0.72 -0.75 4.34 4.77 3b8yB1 ALA 197 HB3 0.07 -0.02 -0.08 -0.04 1.41 1.34 3b8yB1 THR 198 H 0.09 0.58 0.34 -0.55 8.28 8.74 3b8yB1 THR 198 HA -0.06 0.32 1.11 -0.75 4.39 5.00 3b8yB1 THR 198 HB -0.35 -0.02 0.08 -0.04 4.32 3.99 3b8yB1 THR 198 HG23 -0.18 -0.03 -0.20 -0.04 1.22 0.78 3b8yB1 ASN 199 H -0.12 0.72 0.40 -0.55 8.53 8.98 3b8yB1 ASN 199 HA -0.11 0.07 0.89 -0.75 4.76 4.85 3b8yB1 ASN 199 HB2 -0.22 0.05 0.05 -0.04 2.88 2.72 3b8yB1 ASN 199 HB3 -0.57 -0.06 0.24 -0.04 2.79 2.36 3b8yB1 ASN 199 HD21 -0.14 0.06 -0.41 -0.04 7.03 6.50 3b8yB1 ASN 199 HD22 -0.57 0.01 -0.31 -0.04 7.74 6.83 3b8yB1 ASN 200 H -0.10 0.74 0.30 -0.55 8.53 8.93 3b8yB1 ASN 200 HA -0.07 0.02 0.79 -0.75 4.76 4.74 3b8yB1 ASN 200 HB2 -0.09 0.05 0.07 -0.04 2.88 2.87 3b8yB1 ASN 200 HB3 -0.07 0.02 0.20 -0.04 2.79 2.90 3b8yB1 ASN 200 HD21 -0.46 0.01 -0.15 -0.04 7.03 6.38 3b8yB1 ASN 200 HD22 -0.32 -0.01 -0.17 -0.04 7.74 7.20 3b8yB1 GLY 201 H -0.07 -0.09 -0.09 -0.55 8.43 7.64 3b8yB1 GLY 201 HA2 -0.01 0.23 0.61 -0.51 4.01 4.33 3b8yB1 GLY 201 HA3 -0.01 -0.05 0.08 -0.51 4.01 3.52 3b8yB1 LYS 202 H 0.01 0.47 0.20 -0.55 8.42 8.54 3b8yB1 LYS 202 HA 0.04 0.25 0.71 -0.75 4.32 4.57 3b8yB1 LYS 202 HB2 0.02 -0.17 0.15 -0.04 1.87 1.82 3b8yB1 LYS 202 HB3 0.02 -0.01 -0.08 -0.04 1.79 1.69 3b8yB1 LYS 202 HG2 0.03 -0.05 0.01 -0.04 1.46 1.41 3b8yB1 LYS 202 HG3 0.05 0.04 0.07 -0.04 1.46 1.58 3b8yB1 LYS 202 HD2 0.04 0.13 0.04 -0.04 1.69 1.86 3b8yB1 LYS 202 HD3 0.02 -0.09 0.03 -0.04 1.68 1.60 3b8yB1 LYS 202 HE2 0.03 0.01 0.05 -0.04 2.99 3.04 3b8yB1 LYS 202 HE3 0.03 -0.08 0.04 -0.04 2.99 2.94 3b8yB1 THR 203 H 0.01 0.47 0.21 -0.55 8.28 8.42 3b8yB1 THR 203 HA 0.03 0.33 0.76 -0.75 4.39 4.76 3b8yB1 THR 203 HB 0.01 -0.12 0.11 -0.04 4.32 4.28 3b8yB1 THR 203 HG23 0.01 0.00 -0.11 -0.04 1.22 1.09 3b8yB1 MET 204 H -0.02 0.63 0.31 -0.55 8.47 8.84 3b8yB1 MET 204 HA -0.01 0.14 0.98 -0.75 4.52 4.87 3b8yB1 MET 204 HB2 -0.06 -0.08 -0.02 -0.04 2.15 1.95 3b8yB1 MET 204 HB3 -0.06 -0.01 0.15 -0.04 2.03 2.08 3b8yB1 MET 204 HG2 -0.02 0.04 -0.32 -0.04 2.63 2.29 3b8yB1 MET 204 HG3 -0.00 -0.02 -0.11 -0.04 2.56 2.40 3b8yB1 MET 204 HE3 -0.02 0.02 -0.22 -0.04 2.10 1.84 3b8yB1 THR 205 H -0.01 0.65 0.21 -0.55 8.28 8.58 3b8yB1 THR 205 HA -0.04 0.20 1.09 -0.75 4.39 4.89 3b8yB1 THR 205 HB -0.01 -0.00 0.17 -0.04 4.32 4.43 3b8yB1 THR 205 HG23 -0.02 -0.01 -0.24 -0.04 1.22 0.91 3b8yB1 ILE 206 H -0.08 0.79 0.36 -0.55 8.25 8.77 3b8yB1 ILE 206 HA -0.07 0.21 0.89 -0.75 4.18 4.46 3b8yB1 ILE 206 HB -0.25 -0.07 0.35 -0.04 1.89 1.87 3b8yB1 ILE 206 HG12 -0.13 0.03 -0.06 -0.04 1.49 1.30 3b8yB1 ILE 206 HG13 -0.33 -0.01 -0.04 -0.04 1.21 0.80 3b8yB1 ILE 206 HG23 -0.62 0.03 -0.03 -0.04 0.93 0.27 3b8yB1 ILE 206 HD13 -0.06 -0.00 -0.16 -0.04 0.88 0.62 3b8yB1 VAL 207 H -0.03 0.58 0.20 -0.55 8.24 8.43 3b8yB1 VAL 207 HA -0.03 0.07 0.81 -0.75 4.13 4.23 3b8yB1 VAL 207 HB -0.02 -0.07 0.15 -0.04 2.12 2.14 3b8yB1 VAL 207 HG13 -0.04 0.00 -0.09 -0.04 0.97 0.80 3b8yB1 VAL 207 HG23 -0.02 0.00 -0.22 -0.04 0.95 0.67 3b8yB1 GLY 208 H 0.01 0.51 0.14 -0.55 8.43 8.55 3b8yB1 GLY 208 HA2 0.00 0.18 0.10 -0.51 4.01 3.78 3b8yB1 GLY 208 HA3 -0.09 0.06 0.55 -0.51 4.01 4.02 3b8yB1 GLY 209 H -0.01 0.14 0.14 -0.55 8.43 8.15 3b8yB1 GLY 209 HA2 0.12 -0.03 0.33 -0.51 4.01 3.91 3b8yB1 GLY 209 HA3 0.33 0.15 0.73 -0.51 4.01 4.71 3b8yB1 ILE 210 H 0.21 0.29 0.23 -0.55 8.25 8.43 3b8yB1 ILE 210 HA -0.02 0.31 0.99 -0.75 4.18 4.71 3b8yB1 ILE 210 HB 0.07 -0.07 0.03 -0.04 1.89 1.87 3b8yB1 ILE 210 HG12 0.02 -0.02 -0.16 -0.04 1.49 1.29 3b8yB1 ILE 210 HG13 -0.04 0.07 -0.08 -0.04 1.21 1.12 3b8yB1 ILE 210 HG23 -0.17 0.01 -0.25 -0.04 0.93 0.48 3b8yB1 ILE 210 HD13 0.07 -0.03 -0.38 -0.04 0.88 0.50 3b8yB1 ALA 211 H -0.12 0.79 0.30 -0.55 8.40 8.82 3b8yB1 ALA 211 HA 0.43 0.07 1.06 -0.75 4.34 5.15 3b8yB1 ALA 211 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.34 3b8yB1 HIS 212 H 0.29 0.72 0.19 -0.55 8.41 9.07 3b8yB1 HIS 212 HA 0.08 0.31 1.00 -0.75 4.63 5.26 3b8yB1 HIS 212 HB2 -0.01 -0.12 -0.04 -0.04 3.26 3.04 3b8yB1 HIS 212 HB3 0.06 0.19 0.03 -0.04 3.20 3.44 3b8yB1 HIS 212 HD2 0.02 0.31 0.03 -0.04 6.97 7.29 3b8yB1 HIS 212 HE1 -0.01 -0.09 -0.06 -0.04 7.75 7.55 3b8yB1 ASN 213 H -0.85 0.50 0.33 -0.55 8.53 7.97 3b8yB1 ASN 213 HA -0.28 0.03 0.65 -0.75 4.76 4.40 3b8yB1 ASN 213 HB2 -0.16 -0.07 -0.26 -0.04 2.88 2.36 3b8yB1 ASN 213 HB3 -0.81 0.31 0.01 -0.04 2.79 2.26 3b8yB1 ASN 213 HD21 -0.12 0.04 -0.13 -0.04 7.03 6.78 3b8yB1 ASN 213 HD22 -0.28 0.10 -0.19 -0.04 7.74 7.34 3b8yB1 ALA 214 H -0.18 0.34 0.11 -0.55 8.40 8.13 3b8yB1 ALA 214 HA -0.18 0.10 0.74 -0.75 4.34 4.25 3b8yB1 ALA 214 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 3b8yB1 ASP 223 HA -0.03 0.03 0.24 -0.75 4.63 4.12 3b8yB1 ASP 223 HB2 -0.01 -0.10 -0.30 -0.04 2.71 2.26 3b8yB1 ASP 223 HB3 -0.03 0.20 -0.03 -0.04 2.70 2.81 3b8yB1 LYS 224 H -0.03 0.38 0.13 -0.55 8.42 8.35 3b8yB1 LYS 224 HA -0.03 0.11 1.00 -0.75 4.32 4.64 3b8yB1 LYS 224 HB2 -0.06 0.06 0.03 -0.04 1.87 1.86 3b8yB1 LYS 224 HB3 -0.08 -0.00 -0.29 -0.04 1.79 1.38 3b8yB1 LYS 224 HG2 -0.12 -0.04 -0.15 -0.04 1.46 1.11 3b8yB1 LYS 224 HG3 -0.07 0.03 -0.14 -0.04 1.46 1.24 3b8yB1 LYS 224 HD2 -0.10 -0.05 -0.13 -0.04 1.69 1.37 3b8yB1 LYS 224 HD3 -0.06 0.02 -0.22 -0.04 1.68 1.39 3b8yB1 LYS 224 HE2 -0.06 0.09 -0.06 -0.04 2.99 2.92 3b8yB1 LYS 224 HE3 -0.09 -0.06 -0.10 -0.04 2.99 2.70 3b8yB1 VAL 225 H -0.03 0.62 0.17 -0.55 8.24 8.45 3b8yB1 VAL 225 HA -0.13 -0.04 0.65 -0.75 4.13 3.86 3b8yB1 VAL 225 HB -0.04 0.21 0.38 -0.04 2.12 2.63 3b8yB1 VAL 225 HG13 -0.11 -0.03 -0.09 -0.04 0.97 0.70 3b8yB1 VAL 225 HG23 -0.14 -0.00 -0.12 -0.04 0.95 0.64 3b8yB1 LEU 226 H -0.00 0.69 0.25 -0.55 8.37 8.76 3b8yB1 LEU 226 HA -0.06 0.33 1.02 -0.75 4.35 4.89 3b8yB1 LEU 226 HB2 0.27 -0.05 0.23 -0.04 1.64 2.04 3b8yB1 LEU 226 HB3 0.13 -0.03 0.01 -0.04 1.64 1.71 3b8yB1 LEU 226 HG -0.01 0.06 0.01 -0.04 1.64 1.66 3b8yB1 LEU 226 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.76 3b8yB1 LEU 226 HD23 -0.26 -0.00 -0.17 -0.04 0.89 0.42 3b8yB1 GLN 227 H -0.05 0.66 0.36 -0.55 8.47 8.89 3b8yB1 GLN 227 HA -0.20 0.16 0.87 -0.75 4.36 4.44 3b8yB1 GLN 227 HB2 -0.09 0.05 -0.09 -0.04 2.15 1.98 3b8yB1 GLN 227 HB3 -0.08 -0.03 0.10 -0.04 2.02 1.97 3b8yB1 GLN 227 HG2 -0.09 0.01 -0.10 -0.04 2.40 2.19 3b8yB1 GLN 227 HG3 -0.11 -0.04 -0.22 -0.04 2.39 1.97 3b8yB1 GLN 227 HE21 -0.18 -0.10 -0.09 -0.04 6.97 6.56 3b8yB1 GLN 227 HE22 -0.14 -0.01 -0.09 -0.04 7.69 7.42 3b8yB1 HIS 228 H -0.25 0.60 0.27 -0.55 8.41 8.48 3b8yB1 HIS 228 HA -0.03 0.04 0.98 -0.75 4.63 4.87 3b8yB1 HIS 228 HB2 0.04 -0.03 -0.11 -0.04 3.26 3.12 3b8yB1 HIS 228 HB3 -0.33 -0.04 0.21 -0.04 3.20 3.00 3b8yB1 HIS 228 HD2 0.01 0.14 -0.24 -0.04 6.97 6.84 3b8yB1 HIS 228 HE1 0.19 -0.01 -0.28 -0.04 7.75 7.60 3b8yB1 ASN 229 H -0.02 0.47 0.26 -0.55 8.53 8.69 3b8yB1 ASN 229 HA -0.04 0.10 1.02 -0.75 4.76 5.09 3b8yB1 ASN 229 HB2 -0.07 0.06 0.05 -0.04 2.88 2.88 3b8yB1 ASN 229 HB3 -0.06 0.01 0.00 -0.04 2.79 2.71 3b8yB1 ASN 229 HD21 -0.08 -0.01 -0.10 -0.04 7.03 6.80 3b8yB1 ASN 229 HD22 -0.10 0.04 -0.08 -0.04 7.74 7.56 3b8yB1 SER 230 H 0.04 0.24 0.20 -0.55 8.46 8.39 3b8yB1 SER 230 HA -0.01 0.11 0.54 -0.75 4.49 4.38 3b8yB1 SER 230 HB2 0.02 0.09 -0.03 -0.04 3.95 3.99 3b8yB1 SER 230 HB3 -0.01 -0.06 -0.03 -0.04 3.93 3.79 3b8yB1 LYS 231 H -0.01 0.15 0.08 -0.55 8.42 8.09 3b8yB1 LYS 231 HA -0.07 0.17 0.76 -0.75 4.32 4.43 3b8yB1 LYS 231 HB2 -0.05 -0.01 -0.07 -0.04 1.87 1.69 3b8yB1 LYS 231 HB3 -0.09 0.04 -0.17 -0.04 1.79 1.53 3b8yB1 LYS 231 HG2 -0.13 0.06 -0.48 -0.04 1.46 0.87 3b8yB1 LYS 231 HG3 -0.07 -0.02 -0.24 -0.04 1.46 1.09 3b8yB1 LYS 231 HD2 -0.09 -0.03 -0.08 -0.04 1.69 1.45 3b8yB1 LYS 231 HD3 -0.16 -0.08 -0.14 -0.04 1.68 1.26 3b8yB1 LYS 231 HE2 -0.12 0.01 -0.15 -0.04 2.99 2.69 3b8yB1 LYS 231 HE3 -0.15 -0.05 -0.27 -0.04 2.99 2.47 3b8yB1 ASN 232 H -0.13 0.50 0.13 -0.55 8.53 8.48 3b8yB1 ASN 232 HA -0.02 0.02 0.36 -0.75 4.76 4.37 3b8yB1 ASN 232 HB2 0.00 -0.02 -0.12 -0.04 2.88 2.70 3b8yB1 ASN 232 HB3 0.04 0.09 0.15 -0.04 2.79 3.03 3b8yB1 ASN 232 HD21 0.15 -0.05 0.04 -0.04 7.03 7.12 3b8yB1 ASN 232 HD22 0.09 0.05 0.10 -0.04 7.74 7.94 3b8yB1 SER 233 H 0.01 0.19 -0.05 -0.55 8.46 8.07 3b8yB1 SER 233 HA 0.17 0.27 0.86 -0.75 4.49 5.03 3b8yB1 SER 233 HB2 0.15 -0.13 -0.25 -0.04 3.95 3.68 3b8yB1 SER 233 HB3 0.11 0.19 -0.11 -0.04 3.93 4.08 3b8yB1 THR 234 H 0.17 0.52 0.21 -0.55 8.28 8.63 3b8yB1 THR 234 HA 0.37 0.30 1.10 -0.75 4.39 5.40 3b8yB1 THR 234 HB 0.09 -0.04 0.04 -0.04 4.32 4.38 3b8yB1 THR 234 HG23 0.04 -0.02 -0.33 -0.04 1.22 0.87 3b8yB1 THR 235 H 0.16 0.74 0.35 -0.55 8.28 8.98 3b8yB1 THR 235 HA 0.00 0.18 1.02 -0.75 4.39 4.84 3b8yB1 THR 235 HB 0.02 -0.03 0.17 -0.04 4.32 4.44 3b8yB1 THR 235 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 3b8yB1 VAL 236 H -0.04 0.56 0.29 -0.55 8.24 8.51 3b8yB1 VAL 236 HA -0.09 0.26 1.06 -0.75 4.13 4.60 3b8yB1 VAL 236 HB -0.04 -0.08 0.07 -0.04 2.12 2.04 3b8yB1 VAL 236 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.80 3b8yB1 VAL 236 HG23 -0.03 0.00 -0.21 -0.04 0.95 0.67 3b8yB1 VAL 237 H -0.07 0.72 0.46 -0.55 8.24 8.80 3b8yB1 VAL 237 HA -0.07 0.23 1.14 -0.75 4.13 4.68 3b8yB1 VAL 237 HB -0.02 -0.14 0.23 -0.04 2.12 2.15 3b8yB1 VAL 237 HG13 0.11 0.04 0.02 -0.04 0.97 1.11 3b8yB1 VAL 237 HG23 -0.06 0.01 -0.17 -0.04 0.95 0.68 3b8yB1 LYS 238 H -0.02 0.78 0.44 -0.55 8.42 9.06 3b8yB1 LYS 238 HA 0.00 0.04 0.86 -0.75 4.32 4.47 3b8yB1 LYS 238 HB2 -0.01 -0.08 0.20 -0.04 1.87 1.94 3b8yB1 LYS 238 HB3 -0.02 0.03 -0.12 -0.04 1.79 1.63 3b8yB1 LYS 238 HG2 -0.02 0.17 -0.05 -0.04 1.46 1.51 3b8yB1 LYS 238 HG3 -0.02 0.01 -0.06 -0.04 1.46 1.35 3b8yB1 LYS 238 HD2 -0.02 -0.03 -0.14 -0.04 1.69 1.46 3b8yB1 LYS 238 HD3 -0.02 0.01 -0.14 -0.04 1.68 1.49 3b8yB1 LYS 238 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 3b8yB1 LYS 238 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.88 3b8yB1 GLY 239 H -0.01 0.19 0.16 -0.55 8.43 8.23 3b8yB1 GLY 239 HA2 -0.04 0.43 0.37 -0.51 4.01 4.27 3b8yB1 GLY 239 HA3 -0.05 0.01 0.40 -0.51 4.01 3.85 3b8yB1 ASN 240 H 0.01 0.11 -0.45 -0.55 8.53 7.66 3b8yB1 ASN 240 HA 0.02 0.02 -0.23 -0.75 4.76 3.81 3b8yB1 ASN 240 HB2 0.00 -0.09 -0.20 -0.04 2.88 2.55 3b8yB1 ASN 240 HB3 -0.03 0.01 0.15 -0.04 2.79 2.88 3b8yB1 ASN 240 HD21 0.04 0.00 -0.08 -0.04 7.03 6.94 3b8yB1 ASN 240 HD22 0.06 0.00 -0.03 -0.04 7.74 7.73 3b8yB1 PHE 241 H 0.15 0.28 -0.05 -0.55 8.34 8.16 3b8yB1 PHE 241 HA -0.03 0.17 0.25 -0.75 4.62 4.26 3b8yB1 PHE 241 HB2 -0.02 0.10 0.12 -0.04 3.15 3.32 3b8yB1 PHE 241 HB3 -0.04 -0.11 0.17 -0.04 3.06 3.03 3b8yB1 PHE 241 HD2 -0.00 0.08 -0.14 -0.04 7.28 7.18 3b8yB1 PHE 241 HE2 -0.03 -0.04 -0.24 -0.04 7.38 7.03 3b8yB1 PHE 241 HZ -0.41 -0.04 -0.15 -0.04 7.32 6.68 3b8yB1 THR 242 H -0.22 0.61 0.32 -0.55 8.28 8.45 3b8yB1 THR 242 HA -0.34 0.36 1.20 -0.75 4.39 4.86 3b8yB1 THR 242 HB -0.16 -0.05 0.09 -0.04 4.32 4.16 3b8yB1 THR 242 HG23 -0.13 -0.03 -0.23 -0.04 1.22 0.79 3b8yB1 LEU 243 H -0.32 0.59 0.39 -0.55 8.37 8.48 3b8yB1 LEU 243 HA -0.34 0.28 0.99 -0.75 4.35 4.52 3b8yB1 LEU 243 HB2 -0.31 -0.09 0.10 -0.04 1.64 1.29 3b8yB1 LEU 243 HB3 -0.55 0.09 -0.12 -0.04 1.64 1.02 3b8yB1 LEU 243 HG -0.70 -0.04 -0.22 -0.04 1.64 0.64 3b8yB1 LEU 243 HD13 -0.42 -0.02 -0.15 -0.04 0.93 0.30 3b8yB1 LEU 243 HD23 -0.66 0.01 -0.07 -0.04 0.89 0.13 3b8yB1 THR 244 H 0.07 0.66 0.26 -0.55 8.28 8.73 3b8yB1 THR 244 HA 0.01 0.33 0.82 -0.75 4.39 4.79 3b8yB1 THR 244 HB 0.03 0.01 0.06 -0.04 4.32 4.37 3b8yB1 THR 244 HG23 -0.74 -0.00 -0.27 -0.04 1.22 0.18 3b8yB1 GLY 245 H 0.07 0.19 0.23 -0.55 8.43 8.38 3b8yB1 GLY 245 HA2 0.02 -0.05 0.41 -0.51 4.01 3.87 3b8yB1 GLY 245 HA3 -0.26 0.31 0.86 -0.51 4.01 4.40 3b8yB1 GLU 246 H -0.31 0.46 0.32 -0.55 8.60 8.53 3b8yB1 GLU 246 HA -0.09 0.17 0.89 -0.75 4.29 4.51 3b8yB1 GLU 246 HB2 -0.16 -0.07 0.05 -0.04 2.09 1.87 3b8yB1 GLU 246 HB3 -0.08 0.04 -0.01 -0.04 1.99 1.90 3b8yB1 GLU 246 HG2 -0.05 0.01 -0.00 -0.04 2.34 2.26 3b8yB1 GLU 246 HG3 -0.05 0.01 -0.09 -0.04 2.34 2.17 3b8yB1 HIS 247 H 0.01 0.45 0.21 -0.55 8.41 8.54 3b8yB1 HIS 247 HA -0.06 0.16 0.68 -0.75 4.63 4.66 3b8yB1 HIS 247 HB2 -0.05 0.03 -0.13 -0.04 3.26 3.08 3b8yB1 HIS 247 HB3 -0.05 -0.06 -0.22 -0.04 3.20 2.83 3b8yB1 HIS 247 HD2 -0.09 0.02 -0.61 -0.04 6.97 6.26 3b8yB1 HIS 247 HE1 -0.12 -0.07 -0.45 -0.04 7.75 7.06 3b8yB1 GLY 248 H 0.06 0.33 0.10 -0.55 8.43 8.37 3b8yB1 GLY 248 HA2 0.02 -0.03 0.73 -0.51 4.01 4.23 3b8yB1 GLY 248 HA3 0.01 0.30 0.45 -0.51 4.01 4.26 3b8yB1 LYS 249 H 0.01 0.42 0.26 -0.55 8.42 8.56 3b8yB1 LYS 249 HA 0.03 0.48 0.91 -0.75 4.32 4.99 3b8yB1 LYS 249 HB2 -0.03 -0.07 -0.10 -0.04 1.87 1.63 3b8yB1 LYS 249 HB3 0.01 0.09 -0.25 -0.04 1.79 1.60 3b8yB1 LYS 249 HG2 0.04 0.05 -0.19 -0.04 1.46 1.32 3b8yB1 LYS 249 HG3 0.00 -0.04 -0.42 -0.04 1.46 0.95 3b8yB1 LYS 249 HD2 -0.10 -0.05 -0.18 -0.04 1.69 1.33 3b8yB1 LYS 249 HD3 -0.03 0.04 -0.21 -0.04 1.68 1.45 3b8yB1 LYS 249 HE2 -0.10 -0.06 -0.13 -0.04 2.99 2.66 3b8yB1 LYS 249 HE3 0.13 0.02 -0.19 -0.04 2.99 2.91 3b8yB1 LEU 250 H 0.05 0.43 0.28 -0.55 8.37 8.57 3b8yB1 LEU 250 HA -0.00 -0.01 0.49 -0.75 4.35 4.07 3b8yB1 LEU 250 HB2 0.01 -0.00 0.13 -0.04 1.64 1.74 3b8yB1 LEU 250 HB3 0.10 0.15 0.19 -0.04 1.64 2.04 3b8yB1 LEU 250 HG 0.08 -0.02 -0.00 -0.04 1.64 1.65 3b8yB1 LEU 250 HD13 -0.00 -0.00 -0.12 -0.04 0.93 0.76 3b8yB1 LEU 250 HD23 0.13 -0.02 -0.19 -0.04 0.89 0.78 3b8yB1 TRP 251 H 0.21 0.62 0.18 -0.55 7.97 8.44 3b8yB1 TRP 251 HA -0.02 0.33 0.95 -0.75 4.62 5.11 3b8yB1 TRP 251 HB2 -0.00 0.01 -0.21 -0.04 3.23 2.98 3b8yB1 TRP 251 HB3 -0.00 -0.05 -0.00 -0.04 3.23 3.13 3b8yB1 TRP 251 HD1 0.02 0.02 -0.13 -0.04 7.22 7.09 3b8yB1 TRP 251 HE1 0.46 -0.01 -0.15 -0.04 10.20 10.46 3b8yB1 TRP 251 HE3 -0.00 -0.16 -0.21 -0.04 7.59 7.18 3b8yB1 TRP 251 HZ2 -0.37 0.02 -0.33 -0.04 7.44 6.72 3b8yB1 TRP 251 HZ3 -0.01 -0.07 -0.36 -0.04 7.13 6.66 3b8yB1 TRP 251 HH2 -0.12 0.07 -0.21 -0.04 7.19 6.88 3b8yB1 ARG 252 H -0.73 0.48 0.16 -0.55 8.46 7.82 3b8yB1 ARG 252 HA -0.57 0.06 0.82 -0.75 4.34 3.89 3b8yB1 ARG 252 HB2 -0.23 0.04 -0.23 -0.04 1.90 1.44 3b8yB1 ARG 252 HB3 -0.31 -0.02 0.00 -0.04 1.80 1.44 3b8yB1 ARG 252 HG2 -0.27 -0.05 -0.13 -0.04 1.67 1.18 3b8yB1 ARG 252 HG3 -0.36 -0.01 -0.47 -0.04 1.67 0.79 3b8yB1 ARG 252 HD2 -0.42 0.12 0.12 -0.04 3.22 3.00 3b8yB1 ARG 252 HD3 -0.29 -0.01 0.02 -0.04 3.22 2.90 3b8yB1 SER 253 H -0.93 0.57 0.22 -0.55 8.46 7.77 3b8yB1 SER 253 HA -0.65 0.17 0.77 -0.75 4.49 4.03 3b8yB1 SER 253 HB2 -0.57 -0.03 0.13 -0.04 3.95 3.44 3b8yB1 SER 253 HB3 -0.38 0.05 0.27 -0.04 3.93 3.83 3b8yB1 CYS 254 H -0.24 0.55 0.23 -0.55 8.50 8.50 3b8yB1 CYS 254 HA -0.20 -0.06 0.34 -0.75 4.58 3.90 3b8yB1 CYS 254 HB2 -0.12 0.15 0.18 -0.04 2.97 3.13 3b8yB1 CYS 254 HB3 -0.10 0.05 0.15 -0.04 2.97 3.03 3b8yB1 GLY 255 H -0.19 0.08 0.17 -0.55 8.43 7.95 3b8yB1 GLY 255 HA2 -0.12 0.12 0.63 -0.51 4.01 4.13 3b8yB1 GLY 255 HA3 -0.21 0.02 0.31 -0.51 4.01 3.62 3b8yB1 ASP 256 H -0.08 0.02 -0.01 -0.55 8.40 7.78 3b8yB1 ASP 256 HA -0.01 0.44 0.82 -0.75 4.63 5.12 3b8yB1 ASP 256 HB2 -0.03 -0.01 0.10 -0.04 2.71 2.73 3b8yB1 ASP 256 HB3 -0.05 -0.01 -0.16 -0.04 2.70 2.45 3b8yB1 CYS 257 H -0.04 0.05 -0.16 -0.55 8.50 7.80 3b8yB1 CYS 257 HA -0.04 0.02 0.33 -0.75 4.58 4.13 3b8yB1 CYS 257 HB2 -0.05 -0.00 -0.01 -0.04 2.97 2.87 3b8yB1 CYS 257 HB3 -0.05 0.34 -0.10 -0.04 2.97 3.11 3b8yB1 SER 258 H -0.03 0.12 0.17 -0.55 8.46 8.17 3b8yB1 SER 258 HA -0.02 0.03 0.63 -0.75 4.49 4.38 3b8yB1 SER 258 HB2 -0.03 0.03 0.11 -0.04 3.95 4.02 3b8yB1 SER 258 HB3 -0.02 0.03 0.10 -0.04 3.93 3.99 3b8yB1 ASN 259 H -0.03 0.11 0.17 -0.55 8.53 8.24 3b8yB1 ASN 259 HA -0.04 0.02 0.32 -0.75 4.76 4.30 3b8yB1 ASN 259 HB2 -0.04 -0.11 -0.35 -0.04 2.88 2.35 3b8yB1 ASN 259 HB3 -0.05 0.11 0.11 -0.04 2.79 2.92 3b8yB1 ASN 259 HD21 -0.04 -0.03 0.01 -0.04 7.03 6.93 3b8yB1 ASN 259 HD22 -0.05 0.04 0.06 -0.04 7.74 7.75 3b8yB1 ASN 260 H -0.04 -0.01 -0.33 -0.55 8.53 7.60 3b8yB1 ASN 260 HA -0.11 0.13 0.20 -0.75 4.76 4.22 3b8yB1 ASN 260 HB2 -0.00 0.23 -0.10 -0.04 2.88 2.97 3b8yB1 ASN 260 HB3 0.04 -0.08 -0.38 -0.04 2.79 2.33 3b8yB1 ASN 260 HD21 0.11 0.20 -0.21 -0.04 7.03 7.09 3b8yB1 ASN 260 HD22 0.15 0.39 -0.27 -0.04 7.74 7.97 3b8yB1 GLY 261 H -0.34 0.29 0.13 -0.55 8.43 7.96 3b8yB1 GLY 261 HA2 -1.77 -0.02 0.21 -0.51 4.01 1.92 3b8yB1 GLY 261 HA3 -0.50 0.15 0.55 -0.51 4.01 3.69 3b8yB1 GLY 262 H -0.28 0.35 0.19 -0.55 8.43 8.14 3b8yB1 GLY 262 HA2 -0.16 0.12 0.38 -0.51 4.01 3.83 3b8yB1 GLY 262 HA3 -0.10 -0.02 0.33 -0.51 4.01 3.72 3b8yB1 PRO 263 HA -0.16 0.05 0.27 -0.51 4.44 4.09 3b8yB1 PRO 263 HB2 -0.67 0.06 -0.16 -0.04 2.28 1.46 3b8yB1 PRO 263 HB3 -0.07 0.13 0.04 -0.04 2.02 2.08 3b8yB1 PRO 263 HG2 -0.22 -0.09 0.13 -0.04 2.03 1.81 3b8yB1 PRO 263 HG3 0.10 0.05 0.09 -0.04 2.03 2.23 3b8yB1 PRO 263 HD2 -0.04 0.07 0.41 -0.04 3.68 4.08 3b8yB1 PRO 263 HD3 -0.02 0.13 0.25 -0.04 3.65 3.97 3b8yB1 ARG 264 H -0.28 0.14 0.16 -0.55 8.46 7.92 3b8yB1 ARG 264 HA -0.44 0.21 1.00 -0.75 4.34 4.35 3b8yB1 ARG 264 HB2 -0.14 -0.13 0.16 -0.04 1.90 1.75 3b8yB1 ARG 264 HB3 -0.64 0.03 0.03 -0.04 1.80 1.18 3b8yB1 ARG 264 HG2 -0.21 0.25 0.00 -0.04 1.67 1.67 3b8yB1 ARG 264 HG3 -0.18 -0.09 -0.02 -0.04 1.67 1.34 3b8yB1 ARG 264 HD2 -0.21 -0.19 0.09 -0.04 3.22 2.87 3b8yB1 ARG 264 HD3 -0.25 -0.06 -0.08 -0.04 3.22 2.79 3b8yB1 PHE 265 H -0.10 0.73 0.37 -0.55 8.34 8.78 3b8yB1 PHE 265 HA -0.07 0.27 1.20 -0.75 4.62 5.26 3b8yB1 PHE 265 HB2 -0.01 -0.06 0.03 -0.04 3.15 3.07 3b8yB1 PHE 265 HB3 -0.07 0.04 0.05 -0.04 3.06 3.04 3b8yB1 PHE 265 HD2 0.01 0.02 -0.12 -0.04 7.28 7.14 3b8yB1 PHE 265 HE2 0.01 0.08 -0.09 -0.04 7.38 7.34 3b8yB1 PHE 265 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 3b8yB1 LEU 266 H -0.26 0.58 0.46 -0.55 8.37 8.60 3b8yB1 LEU 266 HA -0.55 0.29 1.03 -0.75 4.35 4.37 3b8yB1 LEU 266 HB2 -3.18 0.01 -0.07 -0.04 1.64 -1.64 3b8yB1 LEU 266 HB3 -1.26 -0.07 0.11 -0.04 1.64 0.37 3b8yB1 LEU 266 HG -0.46 0.01 -0.36 -0.04 1.64 0.79 3b8yB1 LEU 266 HD13 -0.63 0.04 -0.10 -0.04 0.93 0.21 3b8yB1 LEU 266 HD23 -0.32 -0.02 -0.17 -0.04 0.89 0.34 3b8yB1 THR 267 H -0.24 0.65 0.30 -0.55 8.28 8.44 3b8yB1 THR 267 HA -0.14 0.25 0.94 -0.75 4.39 4.69 3b8yB1 THR 267 HB -0.08 -0.06 0.14 -0.04 4.32 4.27 3b8yB1 THR 267 HG23 -0.07 -0.01 -0.15 -0.04 1.22 0.95 3b8yB1 VAL 268 H -0.11 0.69 0.27 -0.55 8.24 8.54 3b8yB1 VAL 268 HA -0.06 0.11 1.02 -0.75 4.13 4.44 3b8yB1 VAL 268 HB -0.06 -0.06 0.21 -0.04 2.12 2.17 3b8yB1 VAL 268 HG13 -0.02 0.05 -0.22 -0.04 0.97 0.74 3b8yB1 VAL 268 HG23 -0.09 -0.01 -0.10 -0.04 0.95 0.72 3b8yB1 THR 269 H -0.03 0.65 0.39 -0.55 8.28 8.74 3b8yB1 THR 269 HA -0.02 0.16 0.94 -0.75 4.39 4.71 3b8yB1 THR 269 HB -0.02 -0.03 0.09 -0.04 4.32 4.32 3b8yB1 THR 269 HG23 -0.03 0.03 -0.18 -0.04 1.22 0.99 3b8yB1 SER 270 H -0.00 0.21 0.15 -0.55 8.46 8.27 3b8yB1 SER 270 HA 0.00 0.41 0.70 -0.75 4.49 4.85 3b8yB1 SER 270 HB2 0.01 0.18 -0.10 -0.04 3.95 4.00 3b8yB1 SER 270 HB3 0.01 -0.31 0.08 -0.04 3.93 3.67 3b8yB1 ALA 271 H -0.00 0.66 0.29 -0.55 8.40 8.80 3b8yB1 ALA 271 HA 0.02 0.06 0.47 -0.75 4.34 4.12 3b8yB1 ALA 271 HB3 0.03 0.03 -0.10 -0.04 1.41 1.33 3b8yB1 THR 272 H -0.10 0.84 0.23 -0.55 8.28 8.69 3b8yB1 THR 272 HA -0.05 0.30 1.03 -0.75 4.39 4.93 3b8yB1 THR 272 HB -0.05 0.03 -0.02 -0.04 4.32 4.24 3b8yB1 THR 272 HG23 -0.01 -0.02 -0.23 -0.04 1.22 0.92 3b8yB1 VAL 273 H -0.04 0.67 0.28 -0.55 8.24 8.59 3b8yB1 VAL 273 HA -0.12 0.13 0.94 -0.75 4.13 4.32 3b8yB1 VAL 273 HB -0.02 -0.06 0.23 -0.04 2.12 2.24 3b8yB1 VAL 273 HG13 -0.01 0.00 -0.29 -0.04 0.97 0.63 3b8yB1 VAL 273 HG23 -0.08 0.00 -0.20 -0.04 0.95 0.63 3b8yB1 ASN 274 H -0.05 0.63 0.05 -0.55 8.53 8.62 3b8yB1 ASN 274 HA 0.04 0.04 0.86 -0.75 4.76 4.94 3b8yB1 ASN 274 HB2 0.07 -0.07 -0.00 -0.04 2.88 2.84 3b8yB1 ASN 274 HB3 0.08 0.06 0.21 -0.04 2.79 3.10 3b8yB1 ASN 274 HD21 0.12 -0.00 -0.02 -0.04 7.03 7.09 3b8yB1 ASN 274 HD22 0.40 0.01 0.03 -0.04 7.74 8.13 3b8yB1 GLY 275 H 0.04 0.40 -0.19 -0.55 8.43 8.12 3b8yB1 GLY 275 HA2 0.05 -0.01 0.27 -0.51 4.01 3.80 3b8yB1 GLY 275 HA3 0.05 0.16 0.54 -0.51 4.01 4.24 3b8yB1 THR 276 H 0.04 0.47 0.22 -0.55 8.28 8.46 3b8yB1 THR 276 HA 0.05 0.24 1.01 -0.75 4.39 4.93 3b8yB1 THR 276 HB 0.03 0.04 0.02 -0.04 4.32 4.37 3b8yB1 THR 276 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.07 3b8yB1 ILE 277 H 0.05 0.31 0.14 -0.55 8.25 8.20 3b8yB1 ILE 277 HA 0.07 0.42 0.72 -0.75 4.18 4.64 3b8yB1 ILE 277 HB 0.05 -0.03 -0.43 -0.04 1.89 1.44 3b8yB1 ILE 277 HG12 0.04 0.15 -0.27 -0.04 1.49 1.37 3b8yB1 ILE 277 HG13 0.09 -0.05 -0.45 -0.04 1.21 0.76 3b8yB1 ILE 277 HG23 0.04 -0.01 -0.32 -0.04 0.93 0.60 3b8yB1 ILE 277 HD13 -0.03 -0.05 -0.28 -0.04 0.88 0.48 3b8yB1 ASP 278 H 0.04 0.46 0.33 -0.55 8.40 8.68 3b8yB1 ASP 278 HA 0.03 -0.02 0.59 -0.75 4.63 4.49 3b8yB1 ASP 278 HB2 0.03 0.39 0.34 -0.04 2.71 3.43 3b8yB1 ASP 278 HB3 0.04 -0.11 0.05 -0.04 2.70 2.63 3b8yB1 SER 279 H 0.05 0.58 0.24 -0.55 8.46 8.77 3b8yB1 SER 279 HA 0.05 0.34 0.52 -0.75 4.49 4.65 3b8yB1 SER 279 HB2 0.06 -0.00 -0.02 -0.04 3.95 3.95 3b8yB1 SER 279 HB3 0.06 0.04 -0.17 -0.04 3.93 3.82 3b8yB1 ILE 280 H 0.03 0.46 0.27 -0.55 8.25 8.47 3b8yB1 ILE 280 HA 0.04 -0.02 0.66 -0.75 4.18 4.11 3b8yB1 ILE 280 HB -0.01 0.06 0.19 -0.04 1.89 2.09 3b8yB1 ILE 280 HG12 0.02 0.17 -0.06 -0.04 1.49 1.57 3b8yB1 ILE 280 HG13 -0.02 -0.04 -0.09 -0.04 1.21 1.01 3b8yB1 ILE 280 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.69 3b8yB1 ILE 280 HD13 0.00 -0.00 -0.20 -0.04 0.88 0.65 3b8yB1 ALA 281 H 0.07 0.69 0.29 -0.55 8.40 8.91 3b8yB1 ALA 281 HA 0.32 0.37 1.01 -0.75 4.34 5.29 3b8yB1 ALA 281 HB3 0.24 -0.03 -0.13 -0.04 1.41 1.45 3b8yB1 GLY 282 H 0.24 0.30 0.08 -0.55 8.43 8.51 3b8yB1 GLY 282 HA2 0.36 0.28 0.95 -0.51 4.01 5.08 3b8yB1 GLY 282 HA3 0.00 0.02 0.34 -0.51 4.01 3.86 3b8yB1 VAL 283 H 0.29 0.59 0.20 -0.55 8.24 8.76 3b8yB1 VAL 283 HA 0.13 0.19 0.98 -0.75 4.13 4.67 3b8yB1 VAL 283 HB 0.18 0.03 -0.19 -0.04 2.12 2.10 3b8yB1 VAL 283 HG13 0.38 0.03 -0.26 -0.04 0.97 1.07 3b8yB1 VAL 283 HG23 0.12 0.01 -0.21 -0.04 0.95 0.83 3b8yB1 ASN 284 H 0.06 0.22 0.07 -0.55 8.53 8.33 3b8yB1 ASN 284 HA 0.07 0.20 0.71 -0.75 4.76 4.98 3b8yB1 ASN 284 HB2 0.10 0.02 0.17 -0.04 2.88 3.13 3b8yB1 ASN 284 HB3 -0.17 -0.12 0.08 -0.04 2.79 2.54 3b8yB1 ASN 284 HD21 -0.05 0.47 -0.27 -0.04 7.03 7.13 3b8yB1 ASN 284 HD22 0.12 -0.03 -0.03 -0.04 7.74 7.76 3b8yB1 ARG 285 H 0.07 0.44 0.21 -0.55 8.46 8.62 3b8yB1 ARG 285 HA 0.02 0.12 0.45 -0.75 4.34 4.17 3b8yB1 ARG 285 HB2 -0.08 0.00 0.07 -0.04 1.90 1.85 3b8yB1 ARG 285 HB3 -0.04 -0.02 0.12 -0.04 1.80 1.81 3b8yB1 ARG 285 HG2 -0.07 0.17 0.10 -0.04 1.67 1.83 3b8yB1 ARG 285 HG3 -0.07 -0.08 0.08 -0.04 1.67 1.56 3b8yB1 ARG 285 HD2 -0.43 0.02 -0.05 -0.04 3.22 2.72 3b8yB1 ARG 285 HD3 -0.22 -0.01 -0.07 -0.04 3.22 2.89 3b8yB1 ASN 286 H -0.08 0.12 -0.09 -0.55 8.53 7.93 3b8yB1 ASN 286 HA -0.04 0.12 0.40 -0.75 4.76 4.49 3b8yB1 ASN 286 HB2 -0.10 0.07 0.13 -0.04 2.88 2.93 3b8yB1 ASN 286 HB3 -0.07 -0.01 0.12 -0.04 2.79 2.79 3b8yB1 ASN 286 HD21 -0.62 0.54 0.06 -0.04 7.03 6.97 3b8yB1 ASN 286 HD22 -0.25 -0.01 -0.01 -0.04 7.74 7.42 3b8yB1 TYR 287 H 0.01 0.30 -0.52 -0.55 8.29 7.53 3b8yB1 TYR 287 HA -0.01 0.25 0.81 -0.75 4.56 4.86 3b8yB1 TYR 287 HB2 -0.04 0.02 -0.02 -0.04 3.06 2.99 3b8yB1 TYR 287 HB3 -0.05 -0.06 -0.17 -0.04 2.98 2.66 3b8yB1 TYR 287 HD2 -0.03 0.13 -0.14 -0.04 7.15 7.07 3b8yB1 TYR 287 HE2 -0.03 0.04 -0.23 -0.04 6.85 6.59 3b8yB1 GLY 288 H 0.07 0.37 -0.13 -0.55 8.43 8.19 3b8yB1 GLY 288 HA2 0.06 0.06 0.30 -0.51 4.01 3.92 3b8yB1 GLY 288 HA3 0.06 0.10 0.53 -0.51 4.01 4.20 3b8yB1 ASP 289 H 0.06 0.17 -0.10 -0.55 8.40 7.98 3b8yB1 ASP 289 HA -0.09 0.04 0.51 -0.75 4.63 4.34 3b8yB1 ASP 289 HB2 0.11 -0.15 -0.05 -0.04 2.71 2.58 3b8yB1 ASP 289 HB3 0.20 0.14 0.06 -0.04 2.70 3.06 3b8yB1 VAL 290 H 0.22 0.38 0.29 -0.55 8.24 8.58 3b8yB1 VAL 290 HA 0.11 0.23 0.97 -0.75 4.13 4.68 3b8yB1 VAL 290 HB 0.32 -0.07 0.10 -0.04 2.12 2.42 3b8yB1 VAL 290 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 3b8yB1 VAL 290 HG23 0.20 0.09 -0.14 -0.04 0.95 1.05 3b8yB1 ALA 291 H 0.03 0.66 0.24 -0.55 8.40 8.79 3b8yB1 ALA 291 HA -0.21 0.17 1.05 -0.75 4.34 4.60 3b8yB1 ALA 291 HB3 -0.05 -0.02 -0.03 -0.04 1.41 1.27 3b8yB1 THR 292 H -0.15 0.79 0.30 -0.55 8.28 8.68 3b8yB1 THR 292 HA -0.04 0.31 0.93 -0.75 4.39 4.82 3b8yB1 THR 292 HB -0.09 -0.03 0.26 -0.04 4.32 4.42 3b8yB1 THR 292 HG23 -0.04 0.01 -0.04 -0.04 1.22 1.11 3b8yB1 ILE 293 H -0.03 0.41 0.17 -0.55 8.25 8.25 3b8yB1 ILE 293 HA -0.05 0.22 1.01 -0.75 4.18 4.60 3b8yB1 ILE 293 HB -0.03 -0.07 -0.01 -0.04 1.89 1.73 3b8yB1 ILE 293 HG12 -0.08 0.04 -0.15 -0.04 1.49 1.25 3b8yB1 ILE 293 HG13 -0.09 -0.09 -0.87 -0.04 1.21 0.12 3b8yB1 ILE 293 HG23 -0.03 0.01 -0.28 -0.04 0.93 0.58 3b8yB1 ILE 293 HD13 -0.06 -0.01 -0.24 -0.04 0.88 0.52 3b8yB1 SER 294 H -0.03 0.80 0.27 -0.55 8.46 8.95 3b8yB1 SER 294 HA 0.01 0.08 0.79 -0.75 4.49 4.61 3b8yB1 SER 294 HB2 0.00 -0.04 0.18 -0.04 3.95 4.05 3b8yB1 SER 294 HB3 0.00 -0.03 -0.03 -0.04 3.93 3.84 3b8yB1 GLY 295 H 0.00 0.14 0.22 -0.55 8.43 8.25 3b8yB1 GLY 295 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 3b8yB1 GLY 295 HA3 -0.00 0.29 0.34 -0.51 4.01 4.13 3b8yB1 LEU 296 H -0.02 0.46 -0.06 -0.55 8.37 8.21 3b8yB1 LEU 296 HA -0.03 0.24 0.92 -0.75 4.35 4.73 3b8yB1 LEU 296 HB2 -0.04 -0.04 -0.18 -0.04 1.64 1.35 3b8yB1 LEU 296 HB3 -0.05 0.03 -0.01 -0.04 1.64 1.56 3b8yB1 LEU 296 HG -0.09 -0.01 -0.45 -0.04 1.64 1.05 3b8yB1 LEU 296 HD13 -0.04 0.03 -0.20 -0.04 0.93 0.68 3b8yB1 LEU 296 HD23 -0.06 -0.02 -0.18 -0.04 0.89 0.59 3b8yB1 LYS 297 H -0.03 0.62 0.34 -0.55 8.42 8.80 3b8yB1 LYS 297 HA -0.03 0.32 0.85 -0.75 4.32 4.71 3b8yB1 LYS 297 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.95 3b8yB1 LYS 297 HB3 0.00 -0.07 -0.13 -0.04 1.79 1.55 3b8yB1 LYS 297 HG2 0.00 0.08 -0.19 -0.04 1.46 1.31 3b8yB1 LYS 297 HG3 -0.00 0.00 -0.34 -0.04 1.46 1.08 3b8yB1 LYS 297 HD2 0.02 -0.02 -0.09 -0.04 1.69 1.56 3b8yB1 LYS 297 HD3 0.02 -0.05 -0.07 -0.04 1.68 1.53 3b8yB1 LYS 297 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 3b8yB1 LYS 297 HE3 0.02 0.05 -0.06 -0.04 2.99 2.96 3b8yB1 ILE 298 H -0.02 0.57 0.26 -0.55 8.25 8.50 3b8yB1 ILE 298 HA 0.01 0.18 1.07 -0.75 4.18 4.68 3b8yB1 ILE 298 HB 0.04 -0.05 0.03 -0.04 1.89 1.88 3b8yB1 ILE 298 HG12 -0.03 0.02 -0.18 -0.04 1.49 1.26 3b8yB1 ILE 298 HG13 -0.13 -0.09 -0.44 -0.04 1.21 0.51 3b8yB1 ILE 298 HG23 0.12 0.08 -0.04 -0.04 0.93 1.05 3b8yB1 ILE 298 HD13 -0.10 0.00 -0.15 -0.04 0.88 0.59 3b8yB1 LYS 299 H 0.04 0.63 0.37 -0.55 8.42 8.90 3b8yB1 LYS 299 HA 0.05 -0.06 0.63 -0.75 4.32 4.19 3b8yB1 LYS 299 HB2 0.04 -0.04 0.27 -0.04 1.87 2.10 3b8yB1 LYS 299 HB3 0.05 0.11 0.27 -0.04 1.79 2.17 3b8yB1 LYS 299 HG2 0.04 0.06 -0.18 -0.04 1.46 1.34 3b8yB1 LYS 299 HG3 0.04 -0.03 0.07 -0.04 1.46 1.50 3b8yB1 LYS 299 HD2 0.04 -0.03 -0.06 -0.04 1.69 1.61 3b8yB1 LYS 299 HD3 0.04 0.04 -0.07 -0.04 1.68 1.65 3b8yB1 LYS 299 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 3b8yB1 LYS 299 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 3b8yB1 ASN 300 H 0.06 0.14 0.26 -0.55 8.53 8.44 3b8yB1 ASN 300 HA 0.05 -0.00 0.37 -0.75 4.76 4.42 3b8yB1 ASN 300 HB2 0.04 0.16 -0.13 -0.04 2.88 2.91 3b8yB1 ASN 300 HB3 0.03 -0.00 0.18 -0.04 2.79 2.95 3b8yB1 ASN 300 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.95 3b8yB1 ASN 300 HD22 0.03 0.05 -0.10 -0.04 7.74 7.68 3b8yB1 TYR 301 H 0.18 0.03 -0.18 -0.55 8.29 7.77 3b8yB1 TYR 301 HA 0.04 0.23 0.36 -0.75 4.56 4.44 3b8yB1 TYR 301 HB2 0.04 0.04 -0.02 -0.04 3.06 3.08 3b8yB1 TYR 301 HB3 0.04 -0.15 -0.06 -0.04 2.98 2.76 3b8yB1 TYR 301 HD2 0.06 0.02 -0.15 -0.04 7.15 7.03 3b8yB1 TYR 301 HE2 0.11 0.11 -0.16 -0.04 6.85 6.87 3b8yB1 LYS 302 H -0.62 0.56 0.20 -0.55 8.42 8.02 3b8yB1 LYS 302 HA -0.37 0.01 0.61 -0.75 4.32 3.82 3b8yB1 LYS 302 HB2 -0.12 0.18 -0.15 -0.04 1.87 1.74 3b8yB1 LYS 302 HB3 -0.13 -0.06 -0.03 -0.04 1.79 1.52 3b8yB1 LYS 302 HG2 -0.07 -0.02 -0.00 -0.04 1.46 1.33 3b8yB1 LYS 302 HG3 -0.11 -0.07 0.05 -0.04 1.46 1.30 3b8yB1 LYS 302 HD2 -0.12 0.05 0.22 -0.04 1.69 1.80 3b8yB1 LYS 302 HD3 -0.06 0.05 0.01 -0.04 1.68 1.63 3b8yB1 LYS 302 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.91 3b8yB1 LYS 302 HE3 -0.06 -0.05 0.05 -0.04 2.99 2.89 3b8yB1 GLU 303 H -0.25 0.14 0.09 -0.55 8.60 8.03 3b8yB1 GLU 303 HA 0.00 0.02 0.39 -0.75 4.29 3.95 3b8yB1 GLU 303 HB2 -0.09 0.01 0.15 -0.04 2.09 2.11 3b8yB1 GLU 303 HB3 -0.05 0.02 0.17 -0.04 1.99 2.09 3b8yB1 GLU 303 HG2 -0.01 0.00 -0.01 -0.04 2.34 2.28 3b8yB1 GLU 303 HG3 0.16 0.02 -0.10 -0.04 2.34 2.38 3b8yB1 GLY 304 H 0.18 0.18 0.10 -0.55 8.43 8.35 3b8yB1 GLY 304 HA2 0.11 -0.09 0.27 -0.51 4.01 3.80 3b8yB1 GLY 304 HA3 0.05 0.15 0.69 -0.51 4.01 4.39 3b8yB1 LYS 305 H -0.05 0.61 -0.55 -0.55 8.42 7.87 3b8yB1 LYS 305 HA 0.04 0.16 0.91 -0.75 4.32 4.68 3b8yB1 LYS 305 HB2 -0.01 -0.04 -0.16 -0.04 1.87 1.62 3b8yB1 LYS 305 HB3 -0.05 -0.04 0.09 -0.04 1.79 1.76 3b8yB1 LYS 305 HG2 0.02 0.07 -0.08 -0.04 1.46 1.43 3b8yB1 LYS 305 HG3 0.02 0.01 0.03 -0.04 1.46 1.47 3b8yB1 LYS 305 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 3b8yB1 LYS 305 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3b8yB1 LYS 305 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 3b8yB1 LYS 305 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.88 3b8yB1 PRO 306 HA 0.07 0.22 0.30 -0.51 4.44 4.52 3b8yB1 PRO 306 HB2 0.08 0.21 -0.14 -0.04 2.28 2.39 3b8yB1 PRO 306 HB3 0.07 0.15 0.12 -0.04 2.02 2.32 3b8yB1 PRO 306 HG2 0.15 -0.07 -0.23 -0.04 2.03 1.84 3b8yB1 PRO 306 HG3 0.10 -0.03 -0.08 -0.04 2.03 1.98 3b8yB1 PRO 306 HD2 0.39 -0.04 0.32 -0.04 3.68 4.31 3b8yB1 PRO 306 HD3 0.16 0.14 0.04 -0.04 3.65 3.94 3b8yB1 PRO 307 HA 0.10 -0.09 0.54 -0.51 4.44 4.48 3b8yB1 PRO 307 HB2 -0.02 -0.05 -0.06 -0.04 2.28 2.11 3b8yB1 PRO 307 HB3 0.02 -0.00 0.14 -0.04 2.02 2.14 3b8yB1 PRO 307 HG2 0.03 0.00 0.22 -0.04 2.03 2.24 3b8yB1 PRO 307 HG3 0.02 -0.02 0.12 -0.04 2.03 2.12 3b8yB1 PRO 307 HD2 0.05 0.43 0.38 -0.04 3.68 4.50 3b8yB1 PRO 307 HD3 0.05 0.31 0.25 -0.04 3.65 4.22 3b8yB1 VAL 308 H -0.14 0.06 0.12 -0.55 8.24 7.74 3b8yB1 VAL 308 HA -0.04 0.12 0.75 -0.75 4.13 4.20 3b8yB1 VAL 308 HB -0.60 -0.08 0.21 -0.04 2.12 1.61 3b8yB1 VAL 308 HG13 -0.13 0.01 -0.13 -0.04 0.97 0.68 3b8yB1 VAL 308 HG23 0.10 0.03 -0.06 -0.04 0.95 0.98 3b8yB1 CYS 309 H -0.49 0.18 0.18 -0.55 8.50 7.82 3b8yB1 CYS 309 HA -0.05 0.17 0.89 -0.75 4.58 4.84 3b8yB1 CYS 309 HB2 -0.18 -0.02 -0.00 -0.04 2.97 2.73 3b8yB1 CYS 309 HB3 -0.29 0.13 0.19 -0.04 2.97 2.96 3b8yB1 GLU 310 H 0.05 0.60 0.23 -0.55 8.60 8.94 3b8yB1 GLU 310 HA -0.12 0.24 0.91 -0.75 4.29 4.56 3b8yB1 GLU 310 HB2 0.12 0.10 0.09 -0.04 2.09 2.35 3b8yB1 GLU 310 HB3 -0.36 -0.02 -0.13 -0.04 1.99 1.44 3b8yB1 GLU 310 HG2 -0.11 -0.07 -0.36 -0.04 2.34 1.76 3b8yB1 GLU 310 HG3 -0.04 -0.02 -0.47 -0.04 2.34 1.78 3b8yB1 GLU 311 H -0.12 0.66 0.21 -0.55 8.60 8.80 3b8yB1 GLU 311 HA 0.12 0.18 0.88 -0.75 4.29 4.72 3b8yB1 GLU 311 HB2 -0.01 0.06 0.06 -0.04 2.09 2.17 3b8yB1 GLU 311 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 3b8yB1 GLU 311 HG2 0.01 0.00 -0.18 -0.04 2.34 2.13 3b8yB1 GLU 311 HG3 -0.04 0.04 -0.14 -0.04 2.34 2.16 3b8yB1 PHE 312 H 0.31 0.50 0.49 -0.55 8.34 9.08 3b8yB1 PHE 312 HA 0.07 0.17 1.09 -0.75 4.62 5.20 3b8yB1 PHE 312 HB2 -0.01 0.02 -0.13 -0.04 3.15 2.98 3b8yB1 PHE 312 HB3 -0.04 0.02 -0.00 -0.04 3.06 2.99 3b8yB1 PHE 312 HD2 -0.03 0.04 -0.21 -0.04 7.28 7.04 3b8yB1 PHE 312 HE2 -0.03 0.03 -0.07 -0.04 7.38 7.27 3b8yB1 PHE 312 HZ -0.03 0.05 -0.11 -0.04 7.32 7.18 3b8yB1 LYS 313 H 0.11 0.45 0.34 -0.55 8.42 8.77 3b8yB1 LYS 313 HA 0.09 -0.02 0.92 -0.75 4.32 4.55 3b8yB1 LYS 313 HB2 0.16 0.00 0.10 -0.04 1.87 2.09 3b8yB1 LYS 313 HB3 -0.04 -0.10 0.28 -0.04 1.79 1.90 3b8yB1 LYS 313 HG2 -0.05 0.17 -0.15 -0.04 1.46 1.39 3b8yB1 LYS 313 HG3 0.00 -0.07 0.09 -0.04 1.46 1.44 3b8yB1 LYS 313 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 3b8yB1 LYS 313 HD3 0.08 -0.04 0.01 -0.04 1.68 1.68 3b8yB1 LYS 313 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.88 3b8yB1 LYS 313 HE3 -0.05 -0.05 0.00 -0.04 2.99 2.86 3b8yB1 GLY 314 H -0.28 -0.02 0.08 -0.55 8.43 7.66 3b8yB1 GLY 314 HA2 -0.08 0.22 0.80 -0.51 4.01 4.44 3b8yB1 GLY 314 HA3 -0.21 0.02 0.30 -0.51 4.01 3.60 3b8yB1 VAL 315 H 0.02 0.66 0.25 -0.55 8.24 8.62 3b8yB1 VAL 315 HA 0.07 0.16 0.73 -0.75 4.13 4.33 3b8yB1 VAL 315 HB 0.02 0.23 -0.20 -0.04 2.12 2.13 3b8yB1 VAL 315 HG13 -0.02 -0.05 -0.57 -0.04 0.97 0.29 3b8yB1 VAL 315 HG23 -0.01 -0.01 -0.26 -0.04 0.95 0.63 3b8yB1 VAL 316 H 0.08 0.20 0.07 -0.55 8.24 8.05 3b8yB1 VAL 316 HA 0.03 0.09 0.60 -0.75 4.13 4.10 3b8yB1 VAL 316 HB 0.03 0.01 0.09 -0.04 2.12 2.21 3b8yB1 VAL 316 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.94 3b8yB1 VAL 316 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 3b8yB1 LYS 317 H -0.00 0.44 0.08 -0.55 8.42 8.38 3b8yB1 LYS 317 HA -0.01 0.01 0.36 -0.75 4.32 3.93 3b8yB1 LYS 317 HB2 -0.02 0.24 -0.07 -0.04 1.87 1.98 3b8yB1 LYS 317 HB3 -0.01 -0.14 0.11 -0.04 1.79 1.70 3b8yB1 LYS 317 HG2 -0.02 -0.05 -0.04 -0.04 1.46 1.31 3b8yB1 LYS 317 HG3 -0.01 0.01 -0.21 -0.04 1.46 1.20 3b8yB1 LYS 317 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 3b8yB1 LYS 317 HD3 -0.02 0.03 0.05 -0.04 1.68 1.70 3b8yB1 LYS 317 HE2 -0.03 0.12 -0.01 -0.04 2.99 3.04 3b8yB1 LYS 317 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.85 3b8yB1 GLY 318 H -0.01 0.15 0.16 -0.55 8.43 8.19 3b8yB1 GLY 318 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 3b8yB1 GLY 318 HA3 -0.01 0.09 0.50 -0.51 4.01 4.09 3b8yB1 GLN 319 H 0.00 0.71 -0.34 -0.55 8.47 8.30 3b8yB1 GLN 319 HA 0.00 0.11 0.90 -0.75 4.36 4.62 3b8yB1 GLN 319 HB2 0.02 -0.03 0.16 -0.04 2.15 2.26 3b8yB1 GLN 319 HB3 0.01 -0.04 0.09 -0.04 2.02 2.04 3b8yB1 GLN 319 HG2 0.00 0.02 -0.13 -0.04 2.40 2.25 3b8yB1 GLN 319 HG3 0.00 0.10 -0.32 -0.04 2.39 2.14 3b8yB1 GLN 319 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 3b8yB1 GLN 319 HE22 -0.00 0.04 -0.05 -0.04 7.69 7.63 3b8yB1 GLY 320 H -0.00 0.15 -0.12 -0.55 8.43 7.92 3b8yB1 GLY 320 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.79 3b8yB1 GLY 320 HA3 -0.00 0.19 0.72 -0.51 4.01 4.40 3b8yB1 SER 321 H -0.01 0.18 0.12 -0.55 8.46 8.20 3b8yB1 SER 321 HA -0.02 0.17 0.93 -0.75 4.49 4.82 3b8yB1 SER 321 HB2 -0.02 0.07 0.01 -0.04 3.95 3.97 3b8yB1 SER 321 HB3 -0.02 -0.01 -0.12 -0.04 3.93 3.75 3b8yB1 THR 322 H -0.02 0.07 0.10 -0.55 8.28 7.87 3b8yB1 THR 322 HA -0.03 0.29 0.44 -0.75 4.39 4.34 3b8yB1 THR 322 HB 0.00 -0.01 0.03 -0.04 4.32 4.31 3b8yB1 THR 322 HG23 -0.05 0.01 -0.02 -0.04 1.22 1.12 3b8yB1 GLU 323 H -0.03 0.24 0.31 -0.55 8.60 8.58 3b8yB1 GLU 323 HA -0.11 0.16 0.81 -0.75 4.29 4.40 3b8yB1 GLU 323 HB2 -0.26 -0.06 0.12 -0.04 2.09 1.84 3b8yB1 GLU 323 HB3 -0.42 0.03 -0.05 -0.04 1.99 1.51 3b8yB1 GLU 323 HG2 -0.11 0.03 0.00 -0.04 2.34 2.22 3b8yB1 GLU 323 HG3 -0.08 0.15 -0.37 -0.04 2.34 1.99 3b8yB1 LYS 324 H -0.14 0.22 0.11 -0.55 8.42 8.05 3b8yB1 LYS 324 HA -0.41 0.13 0.98 -0.75 4.32 4.26 3b8yB1 LYS 324 HB2 -0.36 -0.02 0.06 -0.04 1.87 1.51 3b8yB1 LYS 324 HB3 -0.06 0.02 0.05 -0.04 1.79 1.76 3b8yB1 LYS 324 HG2 -0.06 -0.03 0.13 -0.04 1.46 1.46 3b8yB1 LYS 324 HG3 -0.12 0.03 0.13 -0.04 1.46 1.46 3b8yB1 LYS 324 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.62 3b8yB1 LYS 324 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 3b8yB1 LYS 324 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 3b8yB1 LYS 324 HE3 -0.02 0.00 0.01 -0.04 2.99 2.95 3b8yB1 TYR 325 H -0.22 0.63 0.37 -0.55 8.29 8.53 3b8yB1 TYR 325 HA -0.10 0.11 0.69 -0.75 4.56 4.51 3b8yB1 TYR 325 HB2 -0.13 0.02 -0.01 -0.04 3.06 2.91 3b8yB1 TYR 325 HB3 -0.08 -0.02 0.08 -0.04 2.98 2.92 3b8yB1 TYR 325 HD2 -0.05 -0.00 -0.26 -0.04 7.15 6.79 3b8yB1 TYR 325 HE2 -0.03 -0.01 -0.25 -0.04 6.85 6.52 3b8yB1 GLY 326 H -0.32 0.05 -0.03 -0.55 8.43 7.58 3b8yB1 GLY 326 HA2 -0.17 0.01 0.29 -0.51 4.01 3.63 3b8yB1 GLY 326 HA3 -0.07 0.18 0.62 -0.51 4.01 4.22 3b8yB1 GLU 327 H -0.05 0.11 0.19 -0.55 8.60 8.29 3b8yB1 GLU 327 HA -0.15 0.22 0.65 -0.75 4.29 4.26 3b8yB1 GLU 327 HB2 -0.05 -0.02 0.12 -0.04 2.09 2.10 3b8yB1 GLU 327 HB3 0.01 -0.00 0.14 -0.04 1.99 2.10 3b8yB1 GLU 327 HG2 -0.34 0.03 -0.15 -0.04 2.34 1.83 3b8yB1 GLU 327 HG3 -0.42 0.06 0.14 -0.04 2.34 2.08 3b8yB1 LYS 328 H -0.31 0.65 0.43 -0.55 8.42 8.64 3b8yB1 LYS 328 HA -0.00 0.15 0.76 -0.75 4.32 4.47 3b8yB1 LYS 328 HB2 -0.10 -0.06 -0.02 -0.04 1.87 1.66 3b8yB1 LYS 328 HB3 -0.03 -0.06 0.02 -0.04 1.79 1.68 3b8yB1 LYS 328 HG2 -0.05 0.14 -0.52 -0.04 1.46 0.99 3b8yB1 LYS 328 HG3 -0.05 -0.11 -0.09 -0.04 1.46 1.17 3b8yB1 LYS 328 HD2 0.01 -0.07 0.07 -0.04 1.69 1.66 3b8yB1 LYS 328 HD3 0.02 0.22 0.17 -0.04 1.68 2.05 3b8yB1 LYS 328 HE2 -0.04 -0.10 -0.02 -0.04 2.99 2.79 3b8yB1 LYS 328 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 3b8yB1 TRP 329 H 0.19 0.27 0.19 -0.55 7.97 8.07 3b8yB1 TRP 329 HA 0.02 0.21 1.00 -0.75 4.62 5.09 3b8yB1 TRP 329 HB2 0.01 -0.01 0.12 -0.04 3.23 3.31 3b8yB1 TRP 329 HB3 0.02 0.02 0.14 -0.04 3.23 3.37 3b8yB1 TRP 329 HD1 0.02 0.01 -0.14 -0.04 7.22 7.07 3b8yB1 TRP 329 HE1 0.04 0.00 -0.07 -0.04 10.20 10.13 3b8yB1 TRP 329 HE3 0.02 0.27 -0.06 -0.04 7.59 7.78 3b8yB1 TRP 329 HZ2 0.14 -0.04 0.02 -0.04 7.44 7.51 3b8yB1 TRP 329 HZ3 0.02 0.09 -0.23 -0.04 7.13 6.97 3b8yB1 TRP 329 HH2 0.14 0.06 -0.03 -0.04 7.19 7.32 3b8yB1 ASP 330 H 0.19 0.24 0.27 -0.55 8.40 8.55 3b8yB1 ASP 330 HA 0.08 0.00 0.43 -0.75 4.63 4.39 3b8yB1 ASP 330 HB2 0.14 -0.07 -0.09 -0.04 2.71 2.65 3b8yB1 ASP 330 HB3 0.10 0.08 0.08 -0.04 2.70 2.92 3b8yB1 THR 331 H 0.04 0.19 -0.16 -0.55 8.28 7.79 3b8yB1 THR 331 HA 0.02 0.26 0.81 -0.75 4.39 4.73 3b8yB1 THR 331 HB -0.01 -0.05 0.13 -0.04 4.32 4.36 3b8yB1 THR 331 HG23 0.02 0.06 -0.07 -0.04 1.22 1.19 3b8yB1 THR 332 H 0.00 0.18 0.10 -0.55 8.28 8.02 3b8yB1 THR 332 HA 0.01 0.13 0.27 -0.75 4.39 4.05 3b8yB1 THR 332 HB 0.01 0.05 0.09 -0.04 4.32 4.44 3b8yB1 THR 332 HG23 0.00 0.00 0.07 -0.04 1.22 1.25 3b8yB1 ASN 333 H 0.01 -0.11 -0.39 -0.55 8.53 7.49 3b8yB1 ASN 333 HA 0.06 0.38 0.96 -0.75 4.76 5.40 3b8yB1 ASN 333 HB2 0.01 -0.10 -0.05 -0.04 2.88 2.70 3b8yB1 ASN 333 HB3 0.05 0.05 -0.02 -0.04 2.79 2.83 3b8yB1 ASN 333 HD21 0.03 0.00 -0.01 -0.04 7.03 7.02 3b8yB1 ASN 333 HD22 0.06 0.71 -0.02 -0.04 7.74 8.45 3b8yB1 CYS 334 H 0.00 -0.04 -0.30 -0.55 8.50 7.62 3b8yB1 CYS 334 HA -0.01 0.24 0.87 -0.75 4.58 4.92 3b8yB1 CYS 334 HB2 -0.04 -0.13 -0.03 -0.04 2.97 2.73 3b8yB1 CYS 334 HB3 -0.10 0.06 0.03 -0.04 2.97 2.93 3b8yB1 LYS 335 H -0.00 0.42 -0.11 -0.55 8.42 8.17 3b8yB1 LYS 335 HA 0.03 0.04 0.54 -0.75 4.32 4.18 3b8yB1 LYS 335 HB2 -0.01 0.04 0.14 -0.04 1.87 1.99 3b8yB1 LYS 335 HB3 -0.00 -0.05 0.12 -0.04 1.79 1.82 3b8yB1 LYS 335 HG2 0.01 0.01 -0.21 -0.04 1.46 1.23 3b8yB1 LYS 335 HG3 -0.01 0.00 -0.07 -0.04 1.46 1.34 3b8yB1 LYS 335 HD2 0.01 -0.06 -0.07 -0.04 1.69 1.52 3b8yB1 LYS 335 HD3 0.02 0.09 -0.19 -0.04 1.68 1.55 3b8yB1 LYS 335 HE2 0.01 0.04 -0.07 -0.04 2.99 2.93 3b8yB1 LYS 335 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.88 3b8yB1 VAL 336 H 0.06 0.34 0.15 -0.55 8.24 8.24 3b8yB1 VAL 336 HA 0.07 0.18 0.94 -0.75 4.13 4.57 3b8yB1 VAL 336 HB -0.02 -0.01 -0.12 -0.04 2.12 1.93 3b8yB1 VAL 336 HG13 -0.16 -0.04 0.02 -0.04 0.97 0.74 3b8yB1 VAL 336 HG23 0.13 0.06 -0.10 -0.04 0.95 1.00 3b8yB1 SER 337 H 0.12 0.20 0.18 -0.55 8.46 8.41 3b8yB1 SER 337 HA 0.20 0.14 0.74 -0.75 4.49 4.81 3b8yB1 SER 337 HB2 0.07 0.10 0.14 -0.04 3.95 4.21 3b8yB1 SER 337 HB3 0.07 0.02 0.16 -0.04 3.93 4.14 3b8yB1 ARG 338 H -0.06 0.19 0.21 -0.55 8.46 8.24 3b8yB1 ARG 338 HA -0.04 0.14 0.47 -0.75 4.34 4.15 3b8yB1 ARG 338 HB2 -0.83 0.02 0.14 -0.04 1.90 1.19 3b8yB1 ARG 338 HB3 -0.26 -0.03 0.15 -0.04 1.80 1.62 3b8yB1 ARG 338 HG2 -0.26 -0.01 0.04 -0.04 1.67 1.39 3b8yB1 ARG 338 HG3 -0.11 0.03 -0.09 -0.04 1.67 1.45 3b8yB1 ARG 338 HD2 0.01 0.05 0.27 -0.04 3.22 3.51 3b8yB1 ARG 338 HD3 -0.20 -0.06 0.06 -0.04 3.22 2.98 3b8yB1 SER 339 H 0.01 -0.02 -0.25 -0.55 8.46 7.65 3b8yB1 SER 339 HA 0.00 0.15 0.39 -0.75 4.49 4.27 3b8yB1 SER 339 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 3b8yB1 SER 339 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.96 3b8yB1 GLY 340 H 0.08 0.29 -0.42 -0.55 8.43 7.83 3b8yB1 GLY 340 HA2 0.02 -0.04 0.56 -0.51 4.01 4.04 3b8yB1 GLY 340 HA3 0.05 0.16 0.43 -0.51 4.01 4.14 3b8yB1 VAL 341 H 0.06 0.40 -0.40 -0.55 8.24 7.75 3b8yB1 VAL 341 HA -0.06 0.27 0.99 -0.75 4.13 4.56 3b8yB1 VAL 341 HB 0.05 -0.03 0.04 -0.04 2.12 2.14 3b8yB1 VAL 341 HG13 -0.63 -0.00 -0.25 -0.04 0.97 0.04 3b8yB1 VAL 341 HG23 0.03 -0.03 -0.25 -0.04 0.95 0.66 3b8yB1 SER 342 H -0.08 0.59 0.28 -0.55 8.46 8.71 3b8yB1 SER 342 HA 0.06 0.14 0.88 -0.75 4.49 4.82 3b8yB1 SER 342 HB2 0.03 -0.05 0.13 -0.04 3.95 4.03 3b8yB1 SER 342 HB3 0.02 0.04 -0.14 -0.04 3.93 3.80 3b8yB1 LYS 343 H 0.10 0.11 0.18 -0.55 8.42 8.26 3b8yB1 LYS 343 HA 0.14 0.23 0.74 -0.75 4.32 4.68 3b8yB1 LYS 343 HB2 0.16 0.08 0.15 -0.04 1.87 2.22 3b8yB1 LYS 343 HB3 0.08 -0.03 0.16 -0.04 1.79 1.96 3b8yB1 LYS 343 HG2 0.06 0.18 -0.07 -0.04 1.46 1.59 3b8yB1 LYS 343 HG3 0.09 -0.19 0.26 -0.04 1.46 1.59 3b8yB1 LYS 343 HD2 0.06 0.14 0.05 -0.04 1.69 1.90 3b8yB1 LYS 343 HD3 0.05 -0.03 0.04 -0.04 1.68 1.69 3b8yB1 LYS 343 HE2 0.03 0.03 0.04 -0.04 2.99 3.06 3b8yB1 LYS 343 HE3 0.04 -0.17 0.15 -0.04 2.99 2.97 3b8yB1 LEU 344 H 0.06 0.49 0.11 -0.55 8.37 8.48 3b8yB1 LEU 344 HA 0.03 0.17 0.40 -0.75 4.35 4.20 3b8yB1 LEU 344 HB2 0.02 -0.00 -0.34 -0.04 1.64 1.28 3b8yB1 LEU 344 HB3 0.03 -0.06 -0.06 -0.04 1.64 1.51 3b8yB1 LEU 344 HG 0.01 0.01 -0.01 -0.04 1.64 1.62 3b8yB1 LEU 344 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 3b8yB1 LEU 344 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80