============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 16 0.840 26.688 7.373 8.683 -99.200 -91.000 PHE 17 1.000 32.290 10.998 13.757 -99.200 -91.000 PHE 39 1.000 28.034 13.971 16.810 -99.200 -91.000 TRP 50 1.040 10.793 -8.686 19.339 -99.200 -91.000 TRP6 50 1.020 11.504 -10.138 17.607 -99.200 -91.000 PHE 60 1.000 4.795 -4.885 15.953 -99.200 -91.000 PHE 62 1.000 5.038 0.470 15.325 -99.200 -91.000 TYR 67 0.840 10.762 13.104 20.343 -99.200 -91.000 TRP 71 1.040 15.027 16.053 17.168 -99.200 -91.000 TRP6 71 1.020 17.276 15.776 16.487 -99.200 -91.000 HIS 82 0.900 21.237 -1.304 17.258 -99.200 -91.000 TRP 86 1.040 21.095 -8.239 20.238 -99.200 -91.000 TRP6 86 1.020 20.761 -6.288 21.523 -99.200 -91.000 HIS 87 0.900 22.194 -12.430 22.081 -99.200 -91.000 TRP 93 1.040 6.318 -11.301 23.021 -99.200 -91.000 TRP6 93 1.020 6.334 -11.766 20.691 -99.200 -91.000 HIS 110 0.900 10.201 -7.034 16.097 -99.200 -91.000 TYR 118 0.840 9.577 3.842 11.893 -99.200 -91.000 TRP 125 1.040 15.577 -0.812 8.783 -99.200 -91.000 TRP6 125 1.020 14.549 -0.619 10.907 -99.200 -91.000 PHE 132 1.000 29.254 -14.544 12.580 -99.200 -91.000 PHE 143 1.000 15.297 -14.490 17.025 -99.200 -91.000 TYR 151 0.840 19.419 -16.511 13.175 -99.200 -91.000 PHE 156 1.000 20.966 -9.736 6.803 -99.200 -91.000 TYR 169 0.840 25.387 -1.460 7.395 -99.200 -91.000 TYR 173 0.840 30.283 -8.407 21.316 -99.200 -91.000 TYR 180 0.840 38.475 -12.009 19.002 -99.200 -91.000 TRP 193 1.040 24.976 -16.501 5.621 -99.200 -91.000 TRP6 193 1.020 25.843 -15.543 7.606 -99.200 -91.000 HIS 208 0.900 29.806 -0.614 21.905 -99.200 -91.000 TYR 247 0.840 36.524 8.325 20.489 -99.200 -91.000 TRP 266 1.040 25.652 2.659 21.902 -99.200 -91.000 TRP6 266 1.020 24.358 2.357 19.956 -99.200 -91.000 TRP 274 1.040 27.460 1.051 26.230 -99.200 -91.000 TRP6 274 1.020 27.467 -1.317 26.112 -99.200 -91.000 PHE 283 1.000 30.282 16.960 21.977 -99.200 -91.000 PHE 287 1.000 25.057 17.805 28.167 -99.200 -91.000 TYR 293 0.840 33.678 17.267 18.214 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bnjA1 ALA 2 HA -0.02 -0.14 0.23 -0.75 4.34 3.66 2bnjA1 ALA 2 HB3 -0.24 -0.02 0.01 -0.04 1.41 1.12 2bnjA1 ALA 3 H 0.00 0.02 0.07 -0.55 8.40 7.95 2bnjA1 ALA 3 HA 0.01 0.08 0.33 -0.75 4.34 4.01 2bnjA1 ALA 3 HB3 0.01 -0.03 0.09 -0.04 1.41 1.45 2bnjA1 GLN 4 H 0.06 -0.01 -0.12 -0.55 8.47 7.85 2bnjA1 GLN 4 HA 0.01 0.16 0.76 -0.75 4.36 4.54 2bnjA1 GLN 4 HB2 0.05 -0.08 0.02 -0.04 2.15 2.10 2bnjA1 GLN 4 HB3 -0.01 0.06 -0.07 -0.04 2.02 1.96 2bnjA1 GLN 4 HG2 0.02 -0.10 -0.07 -0.04 2.40 2.21 2bnjA1 GLN 4 HG3 -0.00 0.01 -0.05 -0.04 2.39 2.31 2bnjA1 GLN 4 HE21 -0.00 0.03 -0.05 -0.04 6.97 6.91 2bnjA1 GLN 4 HE22 0.00 -0.08 -0.13 -0.04 7.69 7.45 2bnjA1 SER 5 H -0.01 0.16 0.17 -0.55 8.46 8.24 2bnjA1 SER 5 HA -0.01 0.18 0.83 -0.75 4.49 4.73 2bnjA1 SER 5 HB2 -0.02 0.41 0.20 -0.04 3.95 4.50 2bnjA1 SER 5 HB3 -0.02 -0.07 0.26 -0.04 3.93 4.06 2bnjA1 VAL 6 H -0.22 0.26 0.20 -0.55 8.24 7.93 2bnjA1 VAL 6 HA -0.24 0.07 0.44 -0.75 4.13 3.64 2bnjA1 VAL 6 HB -0.81 -0.01 0.02 -0.04 2.12 1.28 2bnjA1 VAL 6 HG13 -0.90 0.00 -0.01 -0.04 0.97 0.02 2bnjA1 VAL 6 HG23 -0.85 0.02 0.06 -0.04 0.95 0.13 2bnjA1 ASP 7 H -0.15 0.53 -0.00 -0.55 8.40 8.23 2bnjA1 ASP 7 HA 0.19 -0.02 0.59 -0.75 4.63 4.64 2bnjA1 ASP 7 HB2 0.18 0.08 0.27 -0.04 2.71 3.19 2bnjA1 ASP 7 HB3 0.05 0.09 -0.17 -0.04 2.70 2.63 2bnjA1 GLN 8 H -0.01 0.13 -0.19 -0.55 8.47 7.85 2bnjA1 GLN 8 HA 0.02 0.10 0.45 -0.75 4.36 4.18 2bnjA1 GLN 8 HB2 0.00 0.06 0.14 -0.04 2.15 2.30 2bnjA1 GLN 8 HB3 -0.01 0.06 0.15 -0.04 2.02 2.18 2bnjA1 GLN 8 HG2 0.01 0.01 0.05 -0.04 2.40 2.42 2bnjA1 GLN 8 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 2bnjA1 GLN 8 HE21 -0.00 -0.01 -0.08 -0.04 6.97 6.84 2bnjA1 GLN 8 HE22 0.00 0.01 -0.05 -0.04 7.69 7.62 2bnjA1 LEU 9 H -0.02 0.46 -0.22 -0.55 8.37 8.04 2bnjA1 LEU 9 HA -0.00 0.06 0.36 -0.75 4.35 4.01 2bnjA1 LEU 9 HB2 -0.06 -0.01 0.06 -0.04 1.64 1.60 2bnjA1 LEU 9 HB3 -0.02 0.03 -0.09 -0.04 1.64 1.51 2bnjA1 LEU 9 HG -0.03 0.03 -0.00 -0.04 1.64 1.59 2bnjA1 LEU 9 HD13 -0.07 -0.00 -0.12 -0.04 0.93 0.70 2bnjA1 LEU 9 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.75 2bnjA1 ILE 10 H 0.05 0.47 -0.24 -0.55 8.25 7.98 2bnjA1 ILE 10 HA 0.05 0.10 0.51 -0.75 4.18 4.08 2bnjA1 ILE 10 HB 0.22 0.07 0.07 -0.04 1.89 2.22 2bnjA1 ILE 10 HG12 0.02 0.01 -0.03 -0.04 1.49 1.45 2bnjA1 ILE 10 HG13 0.08 0.00 -0.01 -0.04 1.21 1.24 2bnjA1 ILE 10 HG23 0.11 0.04 -0.35 -0.04 0.93 0.69 2bnjA1 ILE 10 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 2bnjA1 LYS 11 H 0.05 0.52 -0.20 -0.55 8.42 8.24 2bnjA1 LYS 11 HA 0.03 0.34 0.53 -0.75 4.32 4.46 2bnjA1 LYS 11 HB2 0.03 0.07 0.16 -0.04 1.87 2.09 2bnjA1 LYS 11 HB3 0.03 -0.07 0.05 -0.04 1.79 1.76 2bnjA1 LYS 11 HG2 0.06 0.16 0.03 -0.04 1.46 1.66 2bnjA1 LYS 11 HG3 0.07 -0.05 -0.05 -0.04 1.46 1.39 2bnjA1 LYS 11 HD2 0.06 -0.09 -0.11 -0.04 1.69 1.52 2bnjA1 LYS 11 HD3 0.04 -0.06 0.02 -0.04 1.68 1.64 2bnjA1 LYS 11 HE2 0.06 -0.05 0.04 -0.04 2.99 3.00 2bnjA1 LYS 11 HE3 0.07 0.05 0.08 -0.04 2.99 3.15 2bnjA1 ALA 12 H 0.02 0.36 -0.33 -0.55 8.40 7.90 2bnjA1 ALA 12 HA 0.01 0.00 0.40 -0.75 4.34 4.00 2bnjA1 ALA 12 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 2bnjA1 ARG 13 H 0.01 0.25 -0.59 -0.55 8.46 7.58 2bnjA1 ARG 13 HA 0.01 0.11 0.82 -0.75 4.34 4.51 2bnjA1 ARG 13 HB2 0.01 0.02 0.16 -0.04 1.90 2.04 2bnjA1 ARG 13 HB3 0.01 -0.05 0.20 -0.04 1.80 1.91 2bnjA1 ARG 13 HG2 0.01 0.12 -0.01 -0.04 1.67 1.75 2bnjA1 ARG 13 HG3 0.01 -0.10 0.07 -0.04 1.67 1.61 2bnjA1 ARG 13 HD2 0.00 0.02 0.05 -0.04 3.22 3.25 2bnjA1 ARG 13 HD3 0.00 0.16 0.07 -0.04 3.22 3.41 2bnjA1 GLY 14 H 0.01 0.46 -0.35 -0.55 8.43 8.00 2bnjA1 GLY 14 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 2bnjA1 GLY 14 HA3 0.00 0.03 0.52 -0.51 4.01 4.06 2bnjA1 LYS 15 H 0.00 0.34 -0.14 -0.55 8.42 8.06 2bnjA1 LYS 15 HA -0.03 0.21 0.75 -0.75 4.32 4.49 2bnjA1 LYS 15 HB2 -0.03 -0.08 -0.20 -0.04 1.87 1.52 2bnjA1 LYS 15 HB3 -0.11 -0.02 -0.04 -0.04 1.79 1.57 2bnjA1 LYS 15 HG2 -0.02 0.06 -0.17 -0.04 1.46 1.29 2bnjA1 LYS 15 HG3 -0.05 -0.16 -0.14 -0.04 1.46 1.08 2bnjA1 LYS 15 HD2 -0.06 0.08 -0.03 -0.04 1.69 1.64 2bnjA1 LYS 15 HD3 -0.03 0.05 -0.20 -0.04 1.68 1.46 2bnjA1 LYS 15 HE2 -0.02 -0.04 -0.10 -0.04 2.99 2.80 2bnjA1 LYS 15 HE3 -0.04 -0.25 -0.34 -0.04 2.99 2.32 2bnjA1 VAL 16 H -0.09 0.61 0.33 -0.55 8.24 8.54 2bnjA1 VAL 16 HA 0.06 0.11 0.48 -0.75 4.13 4.03 2bnjA1 VAL 16 HB 0.12 0.01 0.11 -0.04 2.12 2.32 2bnjA1 VAL 16 HG13 0.21 -0.03 -0.06 -0.04 0.97 1.05 2bnjA1 VAL 16 HG23 0.06 0.01 0.08 -0.04 0.95 1.05 2bnjA1 TYR 17 H -0.31 0.32 0.16 -0.55 8.29 7.92 2bnjA1 TYR 17 HA 0.10 0.16 0.59 -0.75 4.56 4.65 2bnjA1 TYR 17 HB2 0.10 -0.11 -0.23 -0.04 3.06 2.78 2bnjA1 TYR 17 HB3 0.05 0.21 -0.36 -0.04 2.98 2.85 2bnjA1 TYR 17 HD2 0.04 0.02 -0.42 -0.04 7.15 6.75 2bnjA1 TYR 17 HE2 -0.01 0.01 -0.43 -0.04 6.85 6.37 2bnjA1 PHE 18 H 0.38 0.23 0.18 -0.55 8.34 8.57 2bnjA1 PHE 18 HA 0.18 0.23 0.72 -0.75 4.62 4.99 2bnjA1 PHE 18 HB2 0.08 0.10 -0.05 -0.04 3.15 3.24 2bnjA1 PHE 18 HB3 0.18 -0.07 0.05 -0.04 3.06 3.18 2bnjA1 PHE 18 HD2 0.25 0.12 -0.10 -0.04 7.28 7.51 2bnjA1 PHE 18 HE2 0.18 -0.02 -0.06 -0.04 7.38 7.43 2bnjA1 PHE 18 HZ 0.16 -0.07 -0.08 -0.04 7.32 7.29 2bnjA1 GLY 19 H 0.41 0.72 0.35 -0.55 8.43 9.37 2bnjA1 GLY 19 HA2 0.38 0.09 1.04 -0.51 4.01 5.01 2bnjA1 GLY 19 HA3 0.20 0.02 0.27 -0.51 4.01 3.99 2bnjA1 VAL 20 H -0.08 0.60 0.33 -0.55 8.24 8.55 2bnjA1 VAL 20 HA -0.12 0.25 0.96 -0.75 4.13 4.47 2bnjA1 VAL 20 HB -0.33 -0.02 -0.03 -0.04 2.12 1.70 2bnjA1 VAL 20 HG13 -1.13 -0.01 -0.20 -0.04 0.97 -0.42 2bnjA1 VAL 20 HG23 -0.33 -0.02 -0.15 -0.04 0.95 0.42 2bnjA1 ALA 21 H -0.26 0.34 0.33 -0.55 8.40 8.27 2bnjA1 ALA 21 HA -0.45 0.24 0.82 -0.75 4.34 4.20 2bnjA1 ALA 21 HB3 -1.35 -0.03 0.00 -0.04 1.41 -0.01 2bnjA1 THR 22 H -0.32 0.70 0.40 -0.55 8.28 8.51 2bnjA1 THR 22 HA -0.27 0.04 0.41 -0.75 4.39 3.81 2bnjA1 THR 22 HB -0.26 0.17 -0.27 -0.04 4.32 3.91 2bnjA1 THR 22 HG23 -0.26 0.02 -0.18 -0.04 1.22 0.76 2bnjA1 ASP 23 H -0.22 0.34 0.24 -0.55 8.40 8.22 2bnjA1 ASP 23 HA -0.10 0.17 0.33 -0.75 4.63 4.28 2bnjA1 ASP 23 HB2 -0.13 0.00 -0.20 -0.04 2.71 2.35 2bnjA1 ASP 23 HB3 -0.09 -0.07 0.13 -0.04 2.70 2.63 2bnjA1 GLN 24 H -0.09 0.20 0.15 -0.55 8.47 8.19 2bnjA1 GLN 24 HA -0.36 0.14 0.32 -0.75 4.36 3.70 2bnjA1 GLN 24 HB2 -0.39 0.05 0.14 -0.04 2.15 1.91 2bnjA1 GLN 24 HB3 -0.25 -0.04 0.09 -0.04 2.02 1.77 2bnjA1 GLN 24 HG2 -0.46 0.03 -0.20 -0.04 2.40 1.73 2bnjA1 GLN 24 HG3 -1.53 0.05 0.01 -0.04 2.39 0.89 2bnjA1 GLN 24 HE21 -0.16 0.03 -0.03 -0.04 6.97 6.77 2bnjA1 GLN 24 HE22 -0.34 0.03 -0.04 -0.04 7.69 7.30 2bnjA1 ASN 25 H -0.14 0.02 -0.22 -0.55 8.53 7.65 2bnjA1 ASN 25 HA -0.13 0.15 0.32 -0.75 4.76 4.35 2bnjA1 ASN 25 HB2 -0.06 0.09 0.01 -0.04 2.88 2.87 2bnjA1 ASN 25 HB3 -0.08 -0.00 0.06 -0.04 2.79 2.73 2bnjA1 ASN 25 HD21 -0.05 0.02 -0.08 -0.04 7.03 6.88 2bnjA1 ASN 25 HD22 -0.04 0.06 -0.08 -0.04 7.74 7.64 2bnjA1 ARG 26 H -0.15 0.04 -0.24 -0.55 8.46 7.56 2bnjA1 ARG 26 HA -0.09 0.13 0.46 -0.75 4.34 4.08 2bnjA1 ARG 26 HB2 -0.18 -0.10 0.14 -0.04 1.90 1.72 2bnjA1 ARG 26 HB3 -0.13 0.01 0.04 -0.04 1.80 1.68 2bnjA1 ARG 26 HG2 -0.10 -0.08 -0.05 -0.04 1.67 1.41 2bnjA1 ARG 26 HG3 -0.12 0.02 0.01 -0.04 1.67 1.55 2bnjA1 ARG 26 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.12 2bnjA1 ARG 26 HD3 -0.03 0.06 -0.03 -0.04 3.22 3.18 2bnjA1 LEU 27 H -0.24 0.45 -0.01 -0.55 8.37 8.02 2bnjA1 LEU 27 HA -0.35 -0.03 0.34 -0.75 4.35 3.55 2bnjA1 LEU 27 HB2 -0.24 -0.01 0.01 -0.04 1.64 1.36 2bnjA1 LEU 27 HB3 -0.55 0.05 -0.00 -0.04 1.64 1.10 2bnjA1 LEU 27 HG -0.48 -0.11 -0.02 -0.04 1.64 1.00 2bnjA1 LEU 27 HD13 -0.50 -0.02 -0.22 -0.04 0.93 0.15 2bnjA1 LEU 27 HD23 -1.47 0.02 -0.09 -0.04 0.89 -0.70 2bnjA1 THR 28 H -0.17 0.30 -0.50 -0.55 8.28 7.37 2bnjA1 THR 28 HA -0.06 0.20 0.85 -0.75 4.39 4.63 2bnjA1 THR 28 HB -0.06 -0.03 0.17 -0.04 4.32 4.36 2bnjA1 THR 28 HG23 -0.12 -0.02 -0.08 -0.04 1.22 0.97 2bnjA1 THR 29 H -0.11 0.43 -0.27 -0.55 8.28 7.78 2bnjA1 THR 29 HA -0.06 0.12 0.62 -0.75 4.39 4.32 2bnjA1 THR 29 HB -0.05 0.09 -0.08 -0.04 4.32 4.24 2bnjA1 THR 29 HG23 -0.03 -0.03 -0.02 -0.04 1.22 1.10 2bnjA1 GLY 30 H -0.08 0.12 0.13 -0.55 8.43 8.06 2bnjA1 GLY 30 HA2 -0.24 0.07 0.35 -0.51 4.01 3.69 2bnjA1 GLY 30 HA3 -0.36 -0.05 0.37 -0.51 4.01 3.46 2bnjA1 LYS 31 H -1.51 0.11 0.17 -0.55 8.42 6.64 2bnjA1 LYS 31 HA -0.29 0.21 0.71 -0.75 4.32 4.19 2bnjA1 LYS 31 HB2 -0.79 0.01 0.09 -0.04 1.87 1.14 2bnjA1 LYS 31 HB3 -0.26 0.04 0.17 -0.04 1.79 1.69 2bnjA1 LYS 31 HG2 -0.21 0.06 -0.06 -0.04 1.46 1.21 2bnjA1 LYS 31 HG3 -0.47 -0.13 -0.17 -0.04 1.46 0.65 2bnjA1 LYS 31 HD2 -0.11 0.00 -0.03 -0.04 1.69 1.51 2bnjA1 LYS 31 HD3 -0.07 0.08 0.03 -0.04 1.68 1.67 2bnjA1 LYS 31 HE2 -0.06 -0.00 -0.02 -0.04 2.99 2.86 2bnjA1 LYS 31 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 2bnjA1 ASN 32 H -0.29 0.39 -0.07 -0.55 8.53 8.02 2bnjA1 ASN 32 HA -0.12 0.01 0.29 -0.75 4.76 4.18 2bnjA1 ASN 32 HB2 -0.17 0.34 0.05 -0.04 2.88 3.07 2bnjA1 ASN 32 HB3 -0.15 -0.07 -0.07 -0.04 2.79 2.46 2bnjA1 ASN 32 HD21 0.10 -0.13 0.01 -0.04 7.03 6.97 2bnjA1 ASN 32 HD22 -0.08 0.63 0.19 -0.04 7.74 8.44 2bnjA1 ALA 33 H -0.14 0.28 -0.11 -0.55 8.40 7.88 2bnjA1 ALA 33 HA -0.14 0.03 0.33 -0.75 4.34 3.81 2bnjA1 ALA 33 HB3 0.07 0.07 0.11 -0.04 1.41 1.62 2bnjA1 ALA 34 H -0.04 0.08 -0.28 -0.55 8.40 7.61 2bnjA1 ALA 34 HA 0.06 0.09 0.34 -0.75 4.34 4.08 2bnjA1 ALA 34 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 2bnjA1 ILE 35 H -0.08 0.47 -0.13 -0.55 8.25 7.96 2bnjA1 ILE 35 HA -0.06 0.12 0.52 -0.75 4.18 4.01 2bnjA1 ILE 35 HB -0.17 0.00 0.12 -0.04 1.89 1.80 2bnjA1 ILE 35 HG12 -0.24 0.10 0.03 -0.04 1.49 1.33 2bnjA1 ILE 35 HG13 -0.16 0.06 0.07 -0.04 1.21 1.13 2bnjA1 ILE 35 HG23 -0.42 -0.02 -0.16 -0.04 0.93 0.29 2bnjA1 ILE 35 HD13 -0.34 -0.04 -0.09 -0.04 0.88 0.37 2bnjA1 ILE 36 H 0.07 0.60 -0.07 -0.55 8.25 8.29 2bnjA1 ILE 36 HA 0.45 -0.06 0.42 -0.75 4.18 4.24 2bnjA1 ILE 36 HB 0.21 0.06 0.10 -0.04 1.89 2.23 2bnjA1 ILE 36 HG12 -0.01 -0.06 -0.06 -0.04 1.49 1.32 2bnjA1 ILE 36 HG13 -0.02 0.13 0.04 -0.04 1.21 1.32 2bnjA1 ILE 36 HG23 0.33 0.00 -0.17 -0.04 0.93 1.05 2bnjA1 ILE 36 HD13 -0.23 -0.04 -0.15 -0.04 0.88 0.41 2bnjA1 GLN 37 H 0.24 0.61 -0.07 -0.55 8.47 8.70 2bnjA1 GLN 37 HA 0.11 0.09 0.38 -0.75 4.36 4.19 2bnjA1 GLN 37 HB2 0.10 0.03 0.17 -0.04 2.15 2.40 2bnjA1 GLN 37 HB3 0.03 -0.01 0.02 -0.04 2.02 2.02 2bnjA1 GLN 37 HG2 -0.03 0.04 0.04 -0.04 2.40 2.41 2bnjA1 GLN 37 HG3 0.39 0.07 0.07 -0.04 2.39 2.88 2bnjA1 GLN 37 HE21 0.05 -0.06 -0.05 -0.04 6.97 6.87 2bnjA1 GLN 37 HE22 -0.10 0.04 -0.03 -0.04 7.69 7.56 2bnjA1 ALA 38 H 0.06 0.36 -0.26 -0.55 8.40 8.01 2bnjA1 ALA 38 HA 0.02 0.04 0.45 -0.75 4.34 4.08 2bnjA1 ALA 38 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 2bnjA1 ASN 39 H 0.03 0.49 0.02 -0.55 8.53 8.52 2bnjA1 ASN 39 HA -0.11 0.10 0.75 -0.75 4.76 4.74 2bnjA1 ASN 39 HB2 -0.31 0.10 0.08 -0.04 2.88 2.70 2bnjA1 ASN 39 HB3 -0.43 -0.25 0.16 -0.04 2.79 2.23 2bnjA1 ASN 39 HD21 0.01 0.44 0.05 -0.04 7.03 7.49 2bnjA1 ASN 39 HD22 0.03 -0.18 0.04 -0.04 7.74 7.58 2bnjA1 PHE 40 H 0.14 0.63 0.15 -0.55 8.34 8.70 2bnjA1 PHE 40 HA 0.15 0.14 1.05 -0.75 4.62 5.21 2bnjA1 PHE 40 HB2 0.12 0.03 0.12 -0.04 3.15 3.38 2bnjA1 PHE 40 HB3 0.16 -0.08 0.23 -0.04 3.06 3.33 2bnjA1 PHE 40 HD2 0.18 0.07 -0.28 -0.04 7.28 7.20 2bnjA1 PHE 40 HE2 0.07 -0.05 -0.13 -0.04 7.38 7.23 2bnjA1 PHE 40 HZ 0.39 -0.08 -0.07 -0.04 7.32 7.52 2bnjA1 GLY 41 H 0.36 0.52 0.39 -0.55 8.43 9.15 2bnjA1 GLY 41 HA2 0.13 0.36 0.94 -0.51 4.01 4.93 2bnjA1 GLY 41 HA3 0.17 0.01 0.39 -0.51 4.01 4.07 2bnjA1 GLN 42 H 0.20 0.21 0.10 -0.55 8.47 8.44 2bnjA1 GLN 42 HA -0.04 0.32 0.72 -0.75 4.36 4.60 2bnjA1 GLN 42 HB2 -0.20 0.15 -0.37 -0.04 2.15 1.69 2bnjA1 GLN 42 HB3 0.00 -0.15 -0.28 -0.04 2.02 1.56 2bnjA1 GLN 42 HG2 -0.32 0.12 -0.37 -0.04 2.40 1.79 2bnjA1 GLN 42 HG3 -1.02 0.01 -0.34 -0.04 2.39 1.00 2bnjA1 GLN 42 HE21 -0.13 -0.08 -0.54 -0.04 6.97 6.17 2bnjA1 GLN 42 HE22 -0.24 0.04 -0.43 -0.04 7.69 7.01 2bnjA1 VAL 43 H -0.08 0.83 0.27 -0.55 8.24 8.70 2bnjA1 VAL 43 HA -0.08 0.29 0.92 -0.75 4.13 4.51 2bnjA1 VAL 43 HB -0.09 -0.11 -0.04 -0.04 2.12 1.85 2bnjA1 VAL 43 HG13 0.09 -0.00 -0.23 -0.04 0.97 0.78 2bnjA1 VAL 43 HG23 0.03 0.03 -0.11 -0.04 0.95 0.85 2bnjA1 THR 44 H -0.17 0.45 0.20 -0.55 8.28 8.22 2bnjA1 THR 44 HA -0.15 0.38 0.79 -0.75 4.39 4.65 2bnjA1 THR 44 HB -0.14 -0.14 -0.08 -0.04 4.32 3.93 2bnjA1 THR 44 HG23 -0.01 0.08 -0.21 -0.04 1.22 1.04 2bnjA1 PRO 45 HA -0.13 0.25 0.71 -0.51 4.44 4.76 2bnjA1 PRO 45 HB2 0.02 -0.33 0.08 -0.04 2.28 2.01 2bnjA1 PRO 45 HB3 -0.04 0.06 0.11 -0.04 2.02 2.11 2bnjA1 PRO 45 HG2 0.06 0.10 0.19 -0.04 2.03 2.33 2bnjA1 PRO 45 HG3 -0.07 0.06 0.10 -0.04 2.03 2.09 2bnjA1 PRO 45 HD2 -0.10 0.40 0.31 -0.04 3.68 4.25 2bnjA1 PRO 45 HD3 -0.16 0.17 0.10 -0.04 3.65 3.72 2bnjA1 GLU 46 H -0.24 0.59 0.38 -0.55 8.60 8.78 2bnjA1 GLU 46 HA -0.52 0.12 0.39 -0.75 4.29 3.52 2bnjA1 GLU 46 HB2 -0.53 -0.00 -0.02 -0.04 2.09 1.50 2bnjA1 GLU 46 HB3 -0.22 -0.09 -0.03 -0.04 1.99 1.61 2bnjA1 GLU 46 HG2 -0.14 -0.00 -0.08 -0.04 2.34 2.08 2bnjA1 GLU 46 HG3 -0.92 0.02 0.00 -0.04 2.34 1.40 2bnjA1 ASN 47 H -0.00 -0.18 -0.14 -0.55 8.53 7.66 2bnjA1 ASN 47 HA 0.19 0.25 0.70 -0.75 4.76 5.15 2bnjA1 ASN 47 HB2 0.04 -0.07 -0.08 -0.04 2.88 2.73 2bnjA1 ASN 47 HB3 0.10 0.01 -0.04 -0.04 2.79 2.82 2bnjA1 ASN 47 HD21 0.06 0.05 -0.15 -0.04 7.03 6.95 2bnjA1 ASN 47 HD22 0.01 -0.09 -0.20 -0.04 7.74 7.41 2bnjA1 SER 48 H 0.05 -0.03 0.10 -0.55 8.46 8.02 2bnjA1 SER 48 HA 0.10 0.13 0.16 -0.75 4.49 4.13 2bnjA1 SER 48 HB2 0.10 -0.09 -0.03 -0.04 3.95 3.88 2bnjA1 SER 48 HB3 0.04 -0.08 0.07 -0.04 3.93 3.92 2bnjA1 MET 49 H 0.15 0.07 -0.34 -0.55 8.47 7.81 2bnjA1 MET 49 HA 0.25 0.24 0.96 -0.75 4.52 5.21 2bnjA1 MET 49 HB2 0.17 0.16 0.09 -0.04 2.15 2.53 2bnjA1 MET 49 HB3 0.36 -0.00 0.01 -0.04 2.03 2.35 2bnjA1 MET 49 HG2 0.23 0.06 -0.03 -0.04 2.63 2.86 2bnjA1 MET 49 HG3 0.06 -0.15 -0.12 -0.04 2.56 2.31 2bnjA1 MET 49 HE3 -0.44 0.01 -0.06 -0.04 2.10 1.57 2bnjA1 LYS 50 H 0.22 0.27 -0.10 -0.55 8.42 8.25 2bnjA1 LYS 50 HA 0.30 0.19 0.64 -0.75 4.32 4.69 2bnjA1 LYS 50 HB2 0.26 0.02 0.15 -0.04 1.87 2.25 2bnjA1 LYS 50 HB3 0.36 -0.02 0.19 -0.04 1.79 2.28 2bnjA1 LYS 50 HG2 0.29 -0.01 -0.04 -0.04 1.46 1.66 2bnjA1 LYS 50 HG3 0.27 -0.01 -0.05 -0.04 1.46 1.63 2bnjA1 LYS 50 HD2 0.29 -0.03 0.12 -0.04 1.69 2.04 2bnjA1 LYS 50 HD3 0.56 -0.05 0.01 -0.04 1.68 2.16 2bnjA1 LYS 50 HE2 0.34 -0.08 -0.08 -0.04 2.99 3.12 2bnjA1 LYS 50 HE3 0.42 0.12 -0.09 -0.04 2.99 3.39 2bnjA1 TRP 51 H 0.45 0.22 0.21 -0.55 7.97 8.31 2bnjA1 TRP 51 HA 0.23 0.10 0.32 -0.75 4.62 4.52 2bnjA1 TRP 51 HB2 -0.04 0.09 0.19 -0.04 3.23 3.42 2bnjA1 TRP 51 HB3 -0.08 0.08 0.21 -0.04 3.23 3.39 2bnjA1 TRP 51 HD1 -0.07 0.02 -0.10 -0.04 7.22 7.04 2bnjA1 TRP 51 HE1 -0.07 -0.01 -0.02 -0.04 10.20 10.07 2bnjA1 TRP 51 HE3 -0.16 0.06 0.13 -0.04 7.59 7.58 2bnjA1 TRP 51 HZ2 -0.08 -0.03 -0.07 -0.04 7.44 7.21 2bnjA1 TRP 51 HZ3 -0.17 -0.04 0.14 -0.04 7.13 7.02 2bnjA1 TRP 51 HH2 0.08 -0.06 -0.05 -0.04 7.19 7.12 2bnjA1 ASP 52 H 0.23 0.36 0.04 -0.55 8.40 8.48 2bnjA1 ASP 52 HA 0.16 0.06 0.31 -0.75 4.63 4.41 2bnjA1 ASP 52 HB2 0.06 -0.01 -0.07 -0.04 2.71 2.66 2bnjA1 ASP 52 HB3 0.02 -0.03 -0.18 -0.04 2.70 2.47 2bnjA1 ALA 53 H 0.19 0.08 -0.43 -0.55 8.40 7.70 2bnjA1 ALA 53 HA 0.10 0.02 0.45 -0.75 4.34 4.16 2bnjA1 ALA 53 HB3 0.14 -0.01 0.02 -0.04 1.41 1.52 2bnjA1 THR 54 H 0.20 0.36 -0.17 -0.55 8.28 8.12 2bnjA1 THR 54 HA 0.05 0.29 0.52 -0.75 4.39 4.49 2bnjA1 THR 54 HB 0.18 -0.10 -0.02 -0.04 4.32 4.34 2bnjA1 THR 54 HG23 0.25 -0.01 -0.01 -0.04 1.22 1.40 2bnjA1 GLU 55 H 0.21 0.64 -0.10 -0.55 8.60 8.81 2bnjA1 GLU 55 HA -0.30 0.20 0.74 -0.75 4.29 4.18 2bnjA1 GLU 55 HB2 -0.34 -0.00 -0.17 -0.04 2.09 1.54 2bnjA1 GLU 55 HB3 0.31 -0.03 0.12 -0.04 1.99 2.34 2bnjA1 GLU 55 HG2 -0.06 0.07 -0.19 -0.04 2.34 2.13 2bnjA1 GLU 55 HG3 -1.52 0.02 -0.07 -0.04 2.34 0.72 2bnjA1 PRO 56 HA 0.29 -0.01 0.45 -0.51 4.44 4.66 2bnjA1 PRO 56 HB2 0.09 -0.07 0.02 -0.04 2.28 2.27 2bnjA1 PRO 56 HB3 0.10 0.15 0.14 -0.04 2.02 2.37 2bnjA1 PRO 56 HG2 0.01 0.02 0.04 -0.04 2.03 2.07 2bnjA1 PRO 56 HG3 0.04 0.01 0.03 -0.04 2.03 2.06 2bnjA1 PRO 56 HD2 -0.05 0.33 -0.00 -0.04 3.68 3.92 2bnjA1 PRO 56 HD3 0.05 0.16 -0.39 -0.04 3.65 3.44 2bnjA1 SER 57 H -0.02 0.40 -0.16 -0.55 8.46 8.13 2bnjA1 SER 57 HA -0.49 0.04 0.60 -0.75 4.49 3.88 2bnjA1 SER 57 HB2 -0.15 0.04 -0.01 -0.04 3.95 3.79 2bnjA1 SER 57 HB3 -0.27 0.01 0.03 -0.04 3.93 3.65 2bnjA1 GLN 58 H -1.52 0.09 0.05 -0.55 8.47 6.55 2bnjA1 GLN 58 HA -1.15 0.05 0.24 -0.75 4.36 2.75 2bnjA1 GLN 58 HB2 -2.14 -0.01 0.07 -0.04 2.15 0.03 2bnjA1 GLN 58 HB3 -0.72 0.00 0.09 -0.04 2.02 1.36 2bnjA1 GLN 58 HG2 -0.25 0.05 -0.24 -0.04 2.40 1.92 2bnjA1 GLN 58 HG3 -0.31 -0.01 0.01 -0.04 2.39 2.05 2bnjA1 GLN 58 HE21 0.07 -0.01 -0.03 -0.04 6.97 6.96 2bnjA1 GLN 58 HE22 0.04 0.03 -0.05 -0.04 7.69 7.66 2bnjA1 GLY 59 H -0.25 0.14 0.14 -0.55 8.43 7.91 2bnjA1 GLY 59 HA2 0.18 0.02 0.33 -0.51 4.01 4.02 2bnjA1 GLY 59 HA3 -0.03 0.06 0.35 -0.51 4.01 3.88 2bnjA1 ASN 60 H -0.27 0.49 -0.59 -0.55 8.53 7.62 2bnjA1 ASN 60 HA 0.00 0.13 0.83 -0.75 4.76 4.97 2bnjA1 ASN 60 HB2 -0.15 -0.03 -0.00 -0.04 2.88 2.66 2bnjA1 ASN 60 HB3 -0.06 -0.02 0.05 -0.04 2.79 2.72 2bnjA1 ASN 60 HD21 -0.10 -0.06 -0.13 -0.04 7.03 6.70 2bnjA1 ASN 60 HD22 -0.17 0.32 -0.35 -0.04 7.74 7.50 2bnjA1 PHE 61 H 0.23 0.15 -0.03 -0.55 8.34 8.13 2bnjA1 PHE 61 HA -0.20 0.33 0.63 -0.75 4.62 4.63 2bnjA1 PHE 61 HB2 -0.32 -0.05 0.06 -0.04 3.15 2.81 2bnjA1 PHE 61 HB3 -1.43 -0.01 0.00 -0.04 3.06 1.58 2bnjA1 PHE 61 HD2 -0.18 0.05 -0.12 -0.04 7.28 7.00 2bnjA1 PHE 61 HE2 -0.17 -0.00 -0.03 -0.04 7.38 7.13 2bnjA1 PHE 61 HZ -0.01 0.00 -0.10 -0.04 7.32 7.17 2bnjA1 ASN 62 H -0.22 0.72 0.29 -0.55 8.53 8.77 2bnjA1 ASN 62 HA -0.06 0.08 0.92 -0.75 4.76 4.95 2bnjA1 ASN 62 HB2 -0.02 0.05 0.04 -0.04 2.88 2.91 2bnjA1 ASN 62 HB3 -0.01 0.38 0.37 -0.04 2.79 3.49 2bnjA1 ASN 62 HD21 0.04 -0.11 0.05 -0.04 7.03 6.97 2bnjA1 ASN 62 HD22 0.03 0.13 0.09 -0.04 7.74 7.95 2bnjA1 PHE 63 H 0.09 0.23 0.06 -0.55 8.34 8.17 2bnjA1 PHE 63 HA 0.18 0.24 0.87 -0.75 4.62 5.14 2bnjA1 PHE 63 HB2 0.09 0.05 0.01 -0.04 3.15 3.26 2bnjA1 PHE 63 HB3 0.17 -0.03 0.13 -0.04 3.06 3.28 2bnjA1 PHE 63 HD2 0.11 -0.01 -0.03 -0.04 7.28 7.30 2bnjA1 PHE 63 HE2 -0.10 0.02 -0.07 -0.04 7.38 7.19 2bnjA1 PHE 63 HZ -0.70 0.02 -0.09 -0.04 7.32 6.51 2bnjA1 ALA 64 H 0.15 0.16 -0.11 -0.55 8.40 8.04 2bnjA1 ALA 64 HA 0.17 0.12 0.32 -0.75 4.34 4.20 2bnjA1 ALA 64 HB3 0.10 0.03 0.09 -0.04 1.41 1.58 2bnjA1 GLY 65 H 0.12 0.20 -0.12 -0.55 8.43 8.08 2bnjA1 GLY 65 HA2 0.09 0.04 0.41 -0.51 4.01 4.04 2bnjA1 GLY 65 HA3 0.08 0.04 0.32 -0.51 4.01 3.95 2bnjA1 ALA 66 H 0.20 0.21 -0.20 -0.55 8.40 8.07 2bnjA1 ALA 66 HA 0.07 -0.07 0.34 -0.75 4.34 3.93 2bnjA1 ALA 66 HB3 0.27 0.09 0.04 -0.04 1.41 1.77 2bnjA1 ASP 67 H 0.27 0.74 -0.10 -0.55 8.40 8.77 2bnjA1 ASP 67 HA 0.20 0.06 0.35 -0.75 4.63 4.48 2bnjA1 ASP 67 HB2 0.19 0.10 0.12 -0.04 2.71 3.08 2bnjA1 ASP 67 HB3 0.14 -0.03 -0.04 -0.04 2.70 2.72 2bnjA1 TYR 68 H 0.23 0.48 -0.21 -0.55 8.29 8.24 2bnjA1 TYR 68 HA 0.08 0.05 0.42 -0.75 4.56 4.34 2bnjA1 TYR 68 HB2 0.05 0.09 0.15 -0.04 3.06 3.30 2bnjA1 TYR 68 HB3 0.02 -0.01 0.19 -0.04 2.98 3.14 2bnjA1 TYR 68 HD2 0.01 -0.01 -0.18 -0.04 7.15 6.92 2bnjA1 TYR 68 HE2 -0.08 0.01 -0.07 -0.04 6.85 6.67 2bnjA1 LEU 69 H 0.17 0.47 -0.11 -0.55 8.37 8.35 2bnjA1 LEU 69 HA 0.13 -0.02 0.33 -0.75 4.35 4.04 2bnjA1 LEU 69 HB2 0.05 -0.15 0.11 -0.04 1.64 1.61 2bnjA1 LEU 69 HB3 -0.02 0.19 0.13 -0.04 1.64 1.91 2bnjA1 LEU 69 HG -0.06 -0.13 -0.09 -0.04 1.64 1.33 2bnjA1 LEU 69 HD13 -0.10 0.04 -0.33 -0.04 0.93 0.50 2bnjA1 LEU 69 HD23 -0.03 -0.03 -0.18 -0.04 0.89 0.60 2bnjA1 VAL 70 H -0.05 0.59 -0.08 -0.55 8.24 8.14 2bnjA1 VAL 70 HA -0.09 0.07 0.36 -0.75 4.13 3.72 2bnjA1 VAL 70 HB -0.11 0.02 0.12 -0.04 2.12 2.11 2bnjA1 VAL 70 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.79 2bnjA1 VAL 70 HG23 -0.63 0.02 -0.03 -0.04 0.95 0.26 2bnjA1 ASN 71 H -0.02 0.65 -0.09 -0.55 8.53 8.52 2bnjA1 ASN 71 HA -0.05 0.00 0.41 -0.75 4.76 4.37 2bnjA1 ASN 71 HB2 -0.10 0.00 0.16 -0.04 2.88 2.90 2bnjA1 ASN 71 HB3 -0.08 0.00 0.01 -0.04 2.79 2.68 2bnjA1 ASN 71 HD21 0.04 -0.06 -0.03 -0.04 7.03 6.93 2bnjA1 ASN 71 HD22 0.01 -0.06 -0.11 -0.04 7.74 7.54 2bnjA1 TRP 72 H -0.00 0.66 -0.12 -0.55 7.97 7.96 2bnjA1 TRP 72 HA -0.18 0.02 0.39 -0.75 4.62 4.09 2bnjA1 TRP 72 HB2 -0.43 0.01 0.08 -0.04 3.23 2.85 2bnjA1 TRP 72 HB3 -0.13 0.02 0.08 -0.04 3.23 3.16 2bnjA1 TRP 72 HD1 -0.11 -0.02 -0.02 -0.04 7.22 7.03 2bnjA1 TRP 72 HE1 -0.01 0.00 -0.03 -0.04 10.20 10.12 2bnjA1 TRP 72 HE3 -0.06 0.07 -0.36 -0.04 7.59 7.20 2bnjA1 TRP 72 HZ2 -0.02 0.01 -0.00 -0.04 7.44 7.40 2bnjA1 TRP 72 HZ3 -0.03 0.03 -0.20 -0.04 7.13 6.89 2bnjA1 TRP 72 HH2 -0.00 0.03 -0.12 -0.04 7.19 7.05 2bnjA1 ALA 73 H 0.18 0.59 -0.19 -0.55 8.40 8.44 2bnjA1 ALA 73 HA 0.02 -0.03 0.29 -0.75 4.34 3.87 2bnjA1 ALA 73 HB3 0.04 0.07 0.02 -0.04 1.41 1.50 2bnjA1 GLN 74 H -0.08 0.58 -0.07 -0.55 8.47 8.35 2bnjA1 GLN 74 HA -0.10 0.07 0.41 -0.75 4.36 4.00 2bnjA1 GLN 74 HB2 -0.07 -0.01 0.16 -0.04 2.15 2.18 2bnjA1 GLN 74 HB3 -0.07 -0.04 0.03 -0.04 2.02 1.90 2bnjA1 GLN 74 HG2 -0.05 0.04 0.05 -0.04 2.40 2.39 2bnjA1 GLN 74 HG3 -0.05 0.11 0.07 -0.04 2.39 2.48 2bnjA1 GLN 74 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 2bnjA1 GLN 74 HE22 -0.03 0.06 0.04 -0.04 7.69 7.72 2bnjA1 GLN 75 H -0.21 0.57 -0.12 -0.55 8.47 8.17 2bnjA1 GLN 75 HA -0.17 0.00 0.44 -0.75 4.36 3.89 2bnjA1 GLN 75 HB2 -0.38 0.10 0.14 -0.04 2.15 1.97 2bnjA1 GLN 75 HB3 -0.27 -0.07 0.02 -0.04 2.02 1.66 2bnjA1 GLN 75 HG2 -0.12 -0.05 0.04 -0.04 2.40 2.22 2bnjA1 GLN 75 HG3 -0.13 0.03 0.06 -0.04 2.39 2.31 2bnjA1 GLN 75 HE21 -0.08 -0.08 -0.08 -0.04 6.97 6.69 2bnjA1 GLN 75 HE22 -0.08 0.00 -0.04 -0.04 7.69 7.53 2bnjA1 ASN 76 H -0.46 0.37 -0.44 -0.55 8.53 7.46 2bnjA1 ASN 76 HA -0.33 0.13 0.81 -0.75 4.76 4.62 2bnjA1 ASN 76 HB2 -1.27 0.07 0.03 -0.04 2.88 1.68 2bnjA1 ASN 76 HB3 -0.63 -0.02 0.11 -0.04 2.79 2.21 2bnjA1 ASN 76 HD21 -1.18 -0.12 -0.07 -0.04 7.03 5.62 2bnjA1 ASN 76 HD22 -2.05 0.46 0.04 -0.04 7.74 6.16 2bnjA1 GLY 77 H -0.19 0.30 -0.17 -0.55 8.43 7.82 2bnjA1 GLY 77 HA2 -0.09 0.00 0.30 -0.51 4.01 3.71 2bnjA1 GLY 77 HA3 -0.09 0.00 0.32 -0.51 4.01 3.73 2bnjA1 LYS 78 H -0.12 0.55 -0.04 -0.55 8.42 8.25 2bnjA1 LYS 78 HA 0.01 0.29 0.85 -0.75 4.32 4.72 2bnjA1 LYS 78 HB2 0.06 -0.14 -0.08 -0.04 1.87 1.67 2bnjA1 LYS 78 HB3 0.08 -0.13 -0.32 -0.04 1.79 1.38 2bnjA1 LYS 78 HG2 -0.15 0.02 -0.33 -0.04 1.46 0.96 2bnjA1 LYS 78 HG3 0.25 -0.16 -0.25 -0.04 1.46 1.26 2bnjA1 LYS 78 HD2 0.12 -0.16 -0.22 -0.04 1.69 1.39 2bnjA1 LYS 78 HD3 0.01 0.17 -0.41 -0.04 1.68 1.40 2bnjA1 LYS 78 HE2 -0.06 0.02 -0.06 -0.04 2.99 2.85 2bnjA1 LYS 78 HE3 0.18 -0.16 -0.28 -0.04 2.99 2.69 2bnjA1 LEU 79 H -0.02 0.63 0.33 -0.55 8.37 8.77 2bnjA1 LEU 79 HA -0.07 0.13 0.57 -0.75 4.35 4.22 2bnjA1 LEU 79 HB2 -0.18 -0.11 0.04 -0.04 1.64 1.35 2bnjA1 LEU 79 HB3 -0.14 -0.08 0.07 -0.04 1.64 1.45 2bnjA1 LEU 79 HG -0.00 0.19 0.16 -0.04 1.64 1.95 2bnjA1 LEU 79 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.87 2bnjA1 LEU 79 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 2bnjA1 ILE 80 H -0.15 0.18 0.25 -0.55 8.25 7.98 2bnjA1 ILE 80 HA -0.18 0.34 1.07 -0.75 4.18 4.66 2bnjA1 ILE 80 HB -0.21 -0.00 0.12 -0.04 1.89 1.75 2bnjA1 ILE 80 HG12 -0.11 -0.06 -0.15 -0.04 1.49 1.14 2bnjA1 ILE 80 HG13 -0.10 0.07 -0.44 -0.04 1.21 0.70 2bnjA1 ILE 80 HG23 -0.30 -0.04 -0.24 -0.04 0.93 0.31 2bnjA1 ILE 80 HD13 -0.12 0.06 0.01 -0.04 0.88 0.78 2bnjA1 ARG 81 H -0.24 0.52 0.22 -0.55 8.46 8.41 2bnjA1 ARG 81 HA -0.33 0.22 0.87 -0.75 4.34 4.34 2bnjA1 ARG 81 HB2 -0.19 -0.07 0.01 -0.04 1.90 1.61 2bnjA1 ARG 81 HB3 -0.22 0.01 -0.15 -0.04 1.80 1.40 2bnjA1 ARG 81 HG2 -0.28 0.05 -0.15 -0.04 1.67 1.24 2bnjA1 ARG 81 HG3 -0.35 -0.02 -0.29 -0.04 1.67 0.97 2bnjA1 ARG 81 HD2 -0.18 0.02 -0.29 -0.04 3.22 2.73 2bnjA1 ARG 81 HD3 -0.15 -0.03 -0.23 -0.04 3.22 2.76 2bnjA1 GLY 82 H -0.83 0.56 0.20 -0.55 8.43 7.82 2bnjA1 GLY 82 HA2 -0.63 0.04 0.63 -0.51 4.01 3.54 2bnjA1 GLY 82 HA3 -2.07 0.05 0.25 -0.51 4.01 1.73 2bnjA1 HIS 83 H 0.05 0.21 0.04 -0.55 8.41 8.17 2bnjA1 HIS 83 HA 0.10 0.05 0.75 -0.75 4.63 4.78 2bnjA1 HIS 83 HB2 -0.01 0.06 -0.46 -0.04 3.26 2.82 2bnjA1 HIS 83 HB3 0.04 0.07 -0.03 -0.04 3.20 3.24 2bnjA1 HIS 83 HD2 0.16 0.04 -0.26 -0.04 6.97 6.86 2bnjA1 HIS 83 HE1 -0.42 -0.09 -0.14 -0.04 7.75 7.05 2bnjA1 THR 84 H 0.07 0.26 -0.06 -0.55 8.28 8.00 2bnjA1 THR 84 HA 0.07 0.20 0.31 -0.75 4.39 4.20 2bnjA1 THR 84 HB -0.99 -0.05 -0.01 -0.04 4.32 3.23 2bnjA1 THR 84 HG23 -0.56 -0.01 -0.18 -0.04 1.22 0.42 2bnjA1 LEU 85 H 0.07 0.52 0.16 -0.55 8.37 8.57 2bnjA1 LEU 85 HA 0.14 0.11 0.33 -0.75 4.35 4.18 2bnjA1 LEU 85 HB2 -0.09 0.16 0.22 -0.04 1.64 1.88 2bnjA1 LEU 85 HB3 -0.10 -0.03 -0.00 -0.04 1.64 1.47 2bnjA1 LEU 85 HG 0.04 -0.05 -0.12 -0.04 1.64 1.47 2bnjA1 LEU 85 HD13 -0.63 -0.01 -0.05 -0.04 0.93 0.20 2bnjA1 LEU 85 HD23 -0.44 0.02 -0.13 -0.04 0.89 0.30 2bnjA1 VAL 86 H 0.04 0.39 0.12 -0.55 8.24 8.24 2bnjA1 VAL 86 HA 0.14 0.15 0.95 -0.75 4.13 4.62 2bnjA1 VAL 86 HB -0.07 0.00 0.24 -0.04 2.12 2.26 2bnjA1 VAL 86 HG13 -0.67 -0.03 -0.11 -0.04 0.97 0.12 2bnjA1 VAL 86 HG23 -0.09 0.02 -0.11 -0.04 0.95 0.73 2bnjA1 TRP 87 H 0.29 0.37 0.12 -0.55 7.97 8.21 2bnjA1 TRP 87 HA 0.16 0.16 0.69 -0.75 4.62 4.88 2bnjA1 TRP 87 HB2 0.05 0.03 -0.46 -0.04 3.23 2.81 2bnjA1 TRP 87 HB3 0.06 0.12 -0.14 -0.04 3.23 3.22 2bnjA1 TRP 87 HD1 0.19 0.22 0.07 -0.04 7.22 7.67 2bnjA1 TRP 87 HE1 0.03 0.01 -0.07 -0.04 10.20 10.13 2bnjA1 TRP 87 HE3 0.01 0.04 -0.11 -0.04 7.59 7.49 2bnjA1 TRP 87 HZ2 -0.04 -0.01 -0.07 -0.04 7.44 7.28 2bnjA1 TRP 87 HZ3 0.04 0.01 -0.11 -0.04 7.13 7.04 2bnjA1 TRP 87 HH2 -0.01 0.02 -0.09 -0.04 7.19 7.07 2bnjA1 HIS 88 H 0.34 0.21 0.14 -0.55 8.41 8.55 2bnjA1 HIS 88 HA -0.11 0.11 0.59 -0.75 4.63 4.47 2bnjA1 HIS 88 HB2 -0.13 0.01 0.13 -0.04 3.26 3.23 2bnjA1 HIS 88 HB3 0.02 -0.05 0.09 -0.04 3.20 3.22 2bnjA1 HIS 88 HD2 -0.12 0.01 -0.13 -0.04 6.97 6.68 2bnjA1 HIS 88 HE1 0.42 0.01 0.03 -0.04 7.75 8.17 2bnjA1 SER 89 H -2.11 0.02 -0.13 -0.55 8.46 5.70 2bnjA1 SER 89 HA -0.71 0.18 0.82 -0.75 4.49 4.03 2bnjA1 SER 89 HB2 -2.94 0.01 -0.03 -0.04 3.95 0.94 2bnjA1 SER 89 HB3 -0.89 -0.01 0.05 -0.04 3.93 3.05 2bnjA1 GLN 90 H -0.44 0.15 0.11 -0.55 8.47 7.75 2bnjA1 GLN 90 HA -0.16 0.05 0.27 -0.75 4.36 3.76 2bnjA1 GLN 90 HB2 -0.10 0.11 -0.12 -0.04 2.15 2.00 2bnjA1 GLN 90 HB3 0.06 -0.09 0.21 -0.04 2.02 2.15 2bnjA1 GLN 90 HG2 -0.03 0.04 0.05 -0.04 2.40 2.41 2bnjA1 GLN 90 HG3 -0.20 -0.06 -0.04 -0.04 2.39 2.05 2bnjA1 GLN 90 HE21 0.18 0.03 0.02 -0.04 6.97 7.16 2bnjA1 GLN 90 HE22 0.11 -0.02 0.01 -0.04 7.69 7.76 2bnjA1 LEU 91 H -0.31 0.13 -0.28 -0.55 8.37 7.37 2bnjA1 LEU 91 HA -0.38 0.16 0.69 -0.75 4.35 4.07 2bnjA1 LEU 91 HB2 -0.37 0.13 -0.30 -0.04 1.64 1.06 2bnjA1 LEU 91 HB3 -0.40 -0.01 -0.01 -0.04 1.64 1.18 2bnjA1 LEU 91 HG -0.81 0.06 -0.16 -0.04 1.64 0.68 2bnjA1 LEU 91 HD13 -1.25 0.03 0.04 -0.04 0.93 -0.29 2bnjA1 LEU 91 HD23 -0.55 -0.01 -0.02 -0.04 0.89 0.28 2bnjA1 PRO 92 HA -0.19 0.06 0.46 -0.51 4.44 4.26 2bnjA1 PRO 92 HB2 -1.03 -0.13 0.00 -0.04 2.28 1.08 2bnjA1 PRO 92 HB3 0.01 0.16 0.14 -0.04 2.02 2.29 2bnjA1 PRO 92 HG2 0.16 0.36 -0.07 -0.04 2.03 2.44 2bnjA1 PRO 92 HG3 0.04 0.03 -0.03 -0.04 2.03 2.04 2bnjA1 PRO 92 HD2 -1.06 0.09 0.09 -0.04 3.68 2.76 2bnjA1 PRO 92 HD3 -0.18 0.13 -0.01 -0.04 3.65 3.56 2bnjA1 SER 93 H -0.12 0.20 0.20 -0.55 8.46 8.20 2bnjA1 SER 93 HA -0.22 0.09 0.37 -0.75 4.49 3.98 2bnjA1 SER 93 HB2 -0.06 0.04 0.06 -0.04 3.95 3.94 2bnjA1 SER 93 HB3 -0.08 0.04 0.14 -0.04 3.93 3.99 2bnjA1 TRP 94 H 0.04 0.13 -0.21 -0.55 7.97 7.38 2bnjA1 TRP 94 HA -0.08 0.09 0.40 -0.75 4.62 4.29 2bnjA1 TRP 94 HB2 -0.04 0.02 0.07 -0.04 3.23 3.24 2bnjA1 TRP 94 HB3 -0.05 0.02 0.10 -0.04 3.23 3.27 2bnjA1 TRP 94 HD1 -0.03 0.12 0.06 -0.04 7.22 7.32 2bnjA1 TRP 94 HE1 0.06 0.38 -0.41 -0.04 10.20 10.19 2bnjA1 TRP 94 HE3 -0.01 0.00 -0.31 -0.04 7.59 7.23 2bnjA1 TRP 94 HZ2 0.37 0.17 -0.14 -0.04 7.44 7.80 2bnjA1 TRP 94 HZ3 0.13 0.00 -0.06 -0.04 7.13 7.16 2bnjA1 TRP 94 HH2 0.38 0.04 -0.04 -0.04 7.19 7.53 2bnjA1 VAL 95 H -1.01 0.33 -0.39 -0.55 8.24 6.62 2bnjA1 VAL 95 HA -0.52 0.11 0.62 -0.75 4.13 3.58 2bnjA1 VAL 95 HB -1.11 0.08 0.03 -0.04 2.12 1.08 2bnjA1 VAL 95 HG13 -0.93 -0.01 -0.09 -0.04 0.97 -0.10 2bnjA1 VAL 95 HG23 -2.44 -0.01 -0.03 -0.04 0.95 -1.58 2bnjA1 SER 96 H -0.49 0.32 -0.02 -0.55 8.46 7.72 2bnjA1 SER 96 HA -0.42 0.02 0.32 -0.75 4.49 3.65 2bnjA1 SER 96 HB2 -0.27 -0.03 0.11 -0.04 3.95 3.72 2bnjA1 SER 96 HB3 -0.39 -0.01 0.06 -0.04 3.93 3.55 2bnjA1 SER 97 H -0.17 0.33 -0.47 -0.55 8.46 7.60 2bnjA1 SER 97 HA -0.10 0.11 0.61 -0.75 4.49 4.36 2bnjA1 SER 97 HB2 -0.04 -0.06 0.09 -0.04 3.95 3.90 2bnjA1 SER 97 HB3 -0.06 -0.02 0.04 -0.04 3.93 3.84 2bnjA1 ILE 98 H -0.14 0.43 -0.38 -0.55 8.25 7.61 2bnjA1 ILE 98 HA -0.02 -0.01 0.57 -0.75 4.18 3.96 2bnjA1 ILE 98 HB -0.11 0.15 0.13 -0.04 1.89 2.02 2bnjA1 ILE 98 HG12 0.08 -0.09 0.04 -0.04 1.49 1.48 2bnjA1 ILE 98 HG13 0.03 0.20 0.11 -0.04 1.21 1.52 2bnjA1 ILE 98 HG23 0.01 -0.05 -0.12 -0.04 0.93 0.73 2bnjA1 ILE 98 HD13 0.17 -0.03 0.01 -0.04 0.88 0.99 2bnjA1 THR 99 H -0.02 0.06 0.21 -0.55 8.28 7.97 2bnjA1 THR 99 HA -0.06 0.27 0.89 -0.75 4.39 4.74 2bnjA1 THR 99 HB -0.03 -0.01 0.11 -0.04 4.32 4.35 2bnjA1 THR 99 HG23 -0.05 0.06 -0.15 -0.04 1.22 1.04 2bnjA1 ASP 100 H -0.01 0.04 0.08 -0.55 8.40 7.96 2bnjA1 ASP 100 HA 0.00 0.21 0.76 -0.75 4.63 4.84 2bnjA1 ASP 100 HB2 0.01 0.10 0.08 -0.04 2.71 2.86 2bnjA1 ASP 100 HB3 0.02 -0.05 0.17 -0.04 2.70 2.80 2bnjA1 LYS 101 H 0.01 0.24 0.20 -0.55 8.42 8.32 2bnjA1 LYS 101 HA 0.02 0.15 0.17 -0.75 4.32 3.90 2bnjA1 LYS 101 HB2 0.02 0.20 0.22 -0.04 1.87 2.27 2bnjA1 LYS 101 HB3 0.03 -0.12 0.20 -0.04 1.79 1.85 2bnjA1 LYS 101 HG2 0.04 -0.09 -0.17 -0.04 1.46 1.21 2bnjA1 LYS 101 HG3 0.05 0.03 0.14 -0.04 1.46 1.63 2bnjA1 LYS 101 HD2 0.03 0.10 0.09 -0.04 1.69 1.87 2bnjA1 LYS 101 HD3 0.03 -0.07 0.04 -0.04 1.68 1.64 2bnjA1 LYS 101 HE2 0.05 -0.08 0.02 -0.04 2.99 2.93 2bnjA1 LYS 101 HE3 0.06 0.04 0.11 -0.04 2.99 3.16 2bnjA1 ASN 102 H 0.03 0.11 -0.03 -0.55 8.53 8.09 2bnjA1 ASN 102 HA 0.05 0.12 0.40 -0.75 4.76 4.57 2bnjA1 ASN 102 HB2 0.03 -0.04 0.09 -0.04 2.88 2.92 2bnjA1 ASN 102 HB3 0.04 0.06 -0.01 -0.04 2.79 2.83 2bnjA1 ASN 102 HD21 0.03 0.07 0.03 -0.04 7.03 7.11 2bnjA1 ASN 102 HD22 0.03 -0.04 0.06 -0.04 7.74 7.74 2bnjA1 THR 103 H 0.04 0.04 -0.28 -0.55 8.28 7.54 2bnjA1 THR 103 HA 0.07 0.07 0.38 -0.75 4.39 4.16 2bnjA1 THR 103 HB 0.05 0.08 0.12 -0.04 4.32 4.52 2bnjA1 THR 103 HG23 0.09 0.01 -0.07 -0.04 1.22 1.21 2bnjA1 LEU 104 H 0.05 0.58 -0.15 -0.55 8.37 8.31 2bnjA1 LEU 104 HA 0.12 0.04 0.38 -0.75 4.35 4.14 2bnjA1 LEU 104 HB2 -0.01 0.03 -0.06 -0.04 1.64 1.55 2bnjA1 LEU 104 HB3 0.04 0.08 -0.07 -0.04 1.64 1.64 2bnjA1 LEU 104 HG 0.15 -0.05 -0.16 -0.04 1.64 1.54 2bnjA1 LEU 104 HD13 -0.09 0.00 0.01 -0.04 0.93 0.81 2bnjA1 LEU 104 HD23 -0.27 -0.01 -0.20 -0.04 0.89 0.37 2bnjA1 THR 105 H 0.09 0.63 -0.11 -0.55 8.28 8.34 2bnjA1 THR 105 HA 0.14 -0.01 0.42 -0.75 4.39 4.19 2bnjA1 THR 105 HB 0.08 0.06 0.16 -0.04 4.32 4.58 2bnjA1 THR 105 HG23 0.07 -0.01 -0.09 -0.04 1.22 1.15 2bnjA1 ASN 106 H 0.10 0.59 -0.18 -0.55 8.53 8.49 2bnjA1 ASN 106 HA 0.09 0.03 0.35 -0.75 4.76 4.48 2bnjA1 ASN 106 HB2 0.10 0.09 0.15 -0.04 2.88 3.17 2bnjA1 ASN 106 HB3 0.08 -0.04 0.03 -0.04 2.79 2.83 2bnjA1 ASN 106 HD21 0.05 -0.05 -0.03 -0.04 7.03 6.96 2bnjA1 ASN 106 HD22 0.06 -0.04 -0.04 -0.04 7.74 7.67 2bnjA1 VAL 107 H 0.19 0.51 -0.14 -0.55 8.24 8.24 2bnjA1 VAL 107 HA 0.30 -0.00 0.47 -0.75 4.13 4.14 2bnjA1 VAL 107 HB 0.28 0.08 0.21 -0.04 2.12 2.66 2bnjA1 VAL 107 HG13 0.62 -0.02 -0.14 -0.04 0.97 1.38 2bnjA1 VAL 107 HG23 0.37 0.01 0.03 -0.04 0.95 1.32 2bnjA1 MET 108 H 0.28 0.70 -0.10 -0.55 8.47 8.80 2bnjA1 MET 108 HA 0.47 0.01 0.44 -0.75 4.52 4.68 2bnjA1 MET 108 HB2 0.39 0.01 0.11 -0.04 2.15 2.62 2bnjA1 MET 108 HB3 0.20 0.10 0.13 -0.04 2.03 2.42 2bnjA1 MET 108 HG2 0.06 0.01 -0.17 -0.04 2.63 2.50 2bnjA1 MET 108 HG3 0.10 -0.04 0.03 -0.04 2.56 2.61 2bnjA1 MET 108 HE3 0.10 0.04 -0.06 -0.04 2.10 2.14 2bnjA1 LYS 109 H 0.13 0.69 -0.05 -0.55 8.42 8.63 2bnjA1 LYS 109 HA 0.01 0.02 0.47 -0.75 4.32 4.07 2bnjA1 LYS 109 HB2 0.06 0.06 0.14 -0.04 1.87 2.10 2bnjA1 LYS 109 HB3 0.02 -0.02 0.01 -0.04 1.79 1.76 2bnjA1 LYS 109 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 2bnjA1 LYS 109 HG3 0.06 0.05 0.06 -0.04 1.46 1.59 2bnjA1 LYS 109 HD2 0.05 -0.05 -0.06 -0.04 1.69 1.58 2bnjA1 LYS 109 HD3 0.05 -0.02 -0.13 -0.04 1.68 1.55 2bnjA1 LYS 109 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2bnjA1 LYS 109 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 2bnjA1 ASN 110 H 0.12 0.58 -0.23 -0.55 8.53 8.46 2bnjA1 ASN 110 HA 0.03 0.01 0.33 -0.75 4.76 4.38 2bnjA1 ASN 110 HB2 0.12 0.08 0.14 -0.04 2.88 3.17 2bnjA1 ASN 110 HB3 0.21 0.06 0.16 -0.04 2.79 3.18 2bnjA1 ASN 110 HD21 0.27 -0.02 -0.02 -0.04 7.03 7.22 2bnjA1 ASN 110 HD22 0.30 -0.02 -0.05 -0.04 7.74 7.93 2bnjA1 HIS 111 H 0.17 0.58 -0.15 -0.55 8.41 8.47 2bnjA1 HIS 111 HA 0.09 -0.03 0.40 -0.75 4.63 4.33 2bnjA1 HIS 111 HB2 -0.39 0.01 0.14 -0.04 3.26 2.99 2bnjA1 HIS 111 HB3 -0.55 0.09 0.18 -0.04 3.20 2.88 2bnjA1 HIS 111 HD2 -0.66 0.10 -0.05 -0.04 6.97 6.31 2bnjA1 HIS 111 HE1 -0.54 -0.05 -0.05 -0.04 7.75 7.07 2bnjA1 ILE 112 H -0.06 0.62 -0.08 -0.55 8.25 8.18 2bnjA1 ILE 112 HA -0.32 -0.03 0.43 -0.75 4.18 3.51 2bnjA1 ILE 112 HB -0.12 0.12 0.15 -0.04 1.89 2.00 2bnjA1 ILE 112 HG12 -0.19 -0.08 0.01 -0.04 1.49 1.18 2bnjA1 ILE 112 HG13 -0.09 0.06 0.06 -0.04 1.21 1.20 2bnjA1 ILE 112 HG23 -0.25 -0.00 -0.21 -0.04 0.93 0.42 2bnjA1 ILE 112 HD13 -0.10 0.01 -0.04 -0.04 0.88 0.70 2bnjA1 THR 113 H -0.12 0.68 -0.11 -0.55 8.28 8.18 2bnjA1 THR 113 HA -0.18 0.04 0.25 -0.75 4.39 3.74 2bnjA1 THR 113 HB -0.08 0.02 0.10 -0.04 4.32 4.31 2bnjA1 THR 113 HG23 -0.09 -0.01 -0.07 -0.04 1.22 1.01 2bnjA1 THR 114 H -0.19 0.61 -0.19 -0.55 8.28 7.96 2bnjA1 THR 114 HA -0.26 0.01 0.35 -0.75 4.39 3.74 2bnjA1 THR 114 HB -0.46 0.07 0.16 -0.04 4.32 4.04 2bnjA1 THR 114 HG23 -0.85 -0.03 -0.09 -0.04 1.22 0.21 2bnjA1 LEU 115 H -0.33 0.49 -0.11 -0.55 8.37 7.87 2bnjA1 LEU 115 HA -0.10 -0.02 0.37 -0.75 4.35 3.85 2bnjA1 LEU 115 HB2 -0.41 0.16 0.13 -0.04 1.64 1.48 2bnjA1 LEU 115 HB3 -0.12 -0.07 -0.09 -0.04 1.64 1.32 2bnjA1 LEU 115 HG 0.28 -0.08 0.00 -0.04 1.64 1.81 2bnjA1 LEU 115 HD13 -0.12 0.04 -0.02 -0.04 0.93 0.79 2bnjA1 LEU 115 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 2bnjA1 MET 116 H -0.43 0.62 -0.12 -0.55 8.47 7.99 2bnjA1 MET 116 HA -0.11 -0.03 0.28 -0.75 4.52 3.90 2bnjA1 MET 116 HB2 -0.34 0.11 0.05 -0.04 2.15 1.92 2bnjA1 MET 116 HB3 -0.26 -0.01 -0.09 -0.04 2.03 1.63 2bnjA1 MET 116 HG2 -2.09 -0.11 -0.07 -0.04 2.63 0.32 2bnjA1 MET 116 HG3 -0.97 0.12 0.05 -0.04 2.56 1.72 2bnjA1 MET 116 HE3 -0.17 0.03 -0.05 -0.04 2.10 1.87 2bnjA1 THR 117 H -0.21 0.60 -0.20 -0.55 8.28 7.93 2bnjA1 THR 117 HA -0.09 0.11 0.47 -0.75 4.39 4.13 2bnjA1 THR 117 HB -0.18 0.04 0.14 -0.04 4.32 4.27 2bnjA1 THR 117 HG23 -0.11 -0.03 -0.01 -0.04 1.22 1.03 2bnjA1 ARG 118 H -0.32 0.45 -0.21 -0.55 8.46 7.82 2bnjA1 ARG 118 HA -0.39 -0.00 0.33 -0.75 4.34 3.53 2bnjA1 ARG 118 HB2 -0.76 0.07 0.14 -0.04 1.90 1.31 2bnjA1 ARG 118 HB3 -1.08 0.08 0.11 -0.04 1.80 0.87 2bnjA1 ARG 118 HG2 -1.03 -0.01 -0.13 -0.04 1.67 0.45 2bnjA1 ARG 118 HG3 -0.67 -0.02 0.06 -0.04 1.67 1.00 2bnjA1 ARG 118 HD2 -2.25 -0.00 -0.02 -0.04 3.22 0.91 2bnjA1 ARG 118 HD3 -1.36 -0.02 -0.03 -0.04 3.22 1.76 2bnjA1 TYR 119 H -0.11 0.32 -0.39 -0.55 8.29 7.56 2bnjA1 TYR 119 HA 0.00 0.15 0.66 -0.75 4.56 4.62 2bnjA1 TYR 119 HB2 0.29 0.05 -0.00 -0.04 3.06 3.36 2bnjA1 TYR 119 HB3 0.07 -0.08 0.05 -0.04 2.98 2.98 2bnjA1 TYR 119 HD2 0.20 0.10 -0.08 -0.04 7.15 7.32 2bnjA1 TYR 119 HE2 0.10 -0.04 -0.08 -0.04 6.85 6.79 2bnjA1 LYS 120 H -0.01 0.42 -0.43 -0.55 8.42 7.85 2bnjA1 LYS 120 HA 0.11 -0.03 0.31 -0.75 4.32 3.96 2bnjA1 LYS 120 HB2 -0.02 0.11 0.26 -0.04 1.87 2.18 2bnjA1 LYS 120 HB3 -0.01 -0.03 0.14 -0.04 1.79 1.85 2bnjA1 LYS 120 HG2 0.02 -0.07 -0.10 -0.04 1.46 1.27 2bnjA1 LYS 120 HG3 0.02 -0.02 0.18 -0.04 1.46 1.60 2bnjA1 LYS 120 HD2 -0.03 0.11 0.14 -0.04 1.69 1.87 2bnjA1 LYS 120 HD3 -0.02 -0.08 0.05 -0.04 1.68 1.59 2bnjA1 LYS 120 HE2 0.00 -0.09 0.02 -0.04 2.99 2.88 2bnjA1 LYS 120 HE3 -0.00 0.11 0.06 -0.04 2.99 3.12 2bnjA1 GLY 121 H 0.09 0.08 0.19 -0.55 8.43 8.25 2bnjA1 GLY 121 HA2 0.05 -0.02 0.33 -0.51 4.01 3.86 2bnjA1 GLY 121 HA3 0.03 0.10 0.44 -0.51 4.01 4.07 2bnjA1 LYS 122 H 0.09 0.51 -0.17 -0.55 8.42 8.30 2bnjA1 LYS 122 HA 0.01 0.20 0.83 -0.75 4.32 4.61 2bnjA1 LYS 122 HB2 0.09 0.07 0.01 -0.04 1.87 2.00 2bnjA1 LYS 122 HB3 0.01 -0.09 0.09 -0.04 1.79 1.75 2bnjA1 LYS 122 HG2 0.03 -0.01 -0.15 -0.04 1.46 1.29 2bnjA1 LYS 122 HG3 0.06 0.23 -0.30 -0.04 1.46 1.41 2bnjA1 LYS 122 HD2 0.16 -0.03 -0.04 -0.04 1.69 1.74 2bnjA1 LYS 122 HD3 0.05 -0.08 -0.05 -0.04 1.68 1.56 2bnjA1 LYS 122 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 2bnjA1 LYS 122 HE3 0.03 0.11 -0.05 -0.04 2.99 3.04 2bnjA1 ILE 123 H 0.05 0.10 -0.07 -0.55 8.25 7.78 2bnjA1 ILE 123 HA -0.15 0.15 0.72 -0.75 4.18 4.14 2bnjA1 ILE 123 HB 0.07 -0.00 -0.01 -0.04 1.89 1.91 2bnjA1 ILE 123 HG12 0.13 0.15 -0.10 -0.04 1.49 1.63 2bnjA1 ILE 123 HG13 0.07 -0.03 -0.12 -0.04 1.21 1.10 2bnjA1 ILE 123 HG23 -0.89 -0.05 -0.23 -0.04 0.93 -0.28 2bnjA1 ILE 123 HD13 -0.29 0.02 -0.23 -0.04 0.88 0.33 2bnjA1 ARG 124 H -0.15 0.41 0.33 -0.55 8.46 8.51 2bnjA1 ARG 124 HA 0.00 0.14 0.33 -0.75 4.34 4.07 2bnjA1 ARG 124 HB2 0.00 0.05 0.07 -0.04 1.90 1.97 2bnjA1 ARG 124 HB3 -0.08 -0.06 0.13 -0.04 1.80 1.75 2bnjA1 ARG 124 HG2 -0.20 0.03 -0.12 -0.04 1.67 1.34 2bnjA1 ARG 124 HG3 -0.06 -0.01 -0.41 -0.04 1.67 1.15 2bnjA1 ARG 124 HD2 -0.16 -0.01 -0.14 -0.04 3.22 2.87 2bnjA1 ARG 124 HD3 -0.12 -0.07 -0.21 -0.04 3.22 2.77 2bnjA1 ALA 125 H -0.19 0.24 0.08 -0.55 8.40 7.98 2bnjA1 ALA 125 HA 0.15 0.25 0.76 -0.75 4.34 4.74 2bnjA1 ALA 125 HB3 -0.05 0.00 -0.15 -0.04 1.41 1.17 2bnjA1 TRP 126 H 0.34 0.65 0.23 -0.55 7.97 8.64 2bnjA1 TRP 126 HA 0.01 0.20 0.88 -0.75 4.62 4.96 2bnjA1 TRP 126 HB2 0.03 0.05 -0.00 -0.04 3.23 3.27 2bnjA1 TRP 126 HB3 -0.01 -0.04 -0.27 -0.04 3.23 2.87 2bnjA1 TRP 126 HD1 0.03 0.06 -0.24 -0.04 7.22 7.03 2bnjA1 TRP 126 HE1 0.04 0.08 -0.13 -0.04 10.20 10.15 2bnjA1 TRP 126 HE3 0.01 0.02 -0.37 -0.04 7.59 7.21 2bnjA1 TRP 126 HZ2 0.19 0.11 -0.19 -0.04 7.44 7.51 2bnjA1 TRP 126 HZ3 0.05 0.02 -0.25 -0.04 7.13 6.91 2bnjA1 TRP 126 HH2 0.16 0.01 -0.15 -0.04 7.19 7.18 2bnjA1 ASP 127 H 0.17 0.74 0.13 -0.55 8.40 8.90 2bnjA1 ASP 127 HA 0.20 0.13 0.70 -0.75 4.63 4.90 2bnjA1 ASP 127 HB2 0.10 -0.06 0.19 -0.04 2.71 2.89 2bnjA1 ASP 127 HB3 0.05 -0.05 -0.07 -0.04 2.70 2.58 2bnjA1 VAL 128 H 0.11 0.59 0.20 -0.55 8.24 8.59 2bnjA1 VAL 128 HA -0.09 0.00 0.41 -0.75 4.13 3.70 2bnjA1 VAL 128 HB -0.91 0.05 0.07 -0.04 2.12 1.29 2bnjA1 VAL 128 HG13 -0.64 -0.00 -0.22 -0.04 0.97 0.07 2bnjA1 VAL 128 HG23 -0.12 0.05 0.01 -0.04 0.95 0.84 2bnjA1 VAL 129 H -0.02 0.38 0.18 -0.55 8.24 8.23 2bnjA1 VAL 129 HA 0.01 0.30 0.96 -0.75 4.13 4.64 2bnjA1 VAL 129 HB 0.14 -0.04 0.13 -0.04 2.12 2.31 2bnjA1 VAL 129 HG13 0.11 -0.02 -0.14 -0.04 0.97 0.88 2bnjA1 VAL 129 HG23 -0.23 0.01 -0.15 -0.04 0.95 0.54 2bnjA1 ASN 130 H 0.10 0.69 0.28 -0.55 8.53 9.05 2bnjA1 ASN 130 HA -0.00 0.19 0.96 -0.75 4.76 5.16 2bnjA1 ASN 130 HB2 -0.39 0.02 -0.13 -0.04 2.88 2.35 2bnjA1 ASN 130 HB3 -0.80 -0.05 0.02 -0.04 2.79 1.91 2bnjA1 ASN 130 HD21 -0.93 -0.01 -0.12 -0.04 7.03 5.94 2bnjA1 ASN 130 HD22 -2.95 -0.01 -0.12 -0.04 7.74 4.62 2bnjA1 GLU 131 H 0.15 0.64 0.34 -0.55 8.60 9.18 2bnjA1 GLU 131 HA 0.27 -0.03 0.45 -0.75 4.29 4.23 2bnjA1 GLU 131 HB2 0.78 0.06 -0.20 -0.04 2.09 2.69 2bnjA1 GLU 131 HB3 0.62 0.03 0.18 -0.04 1.99 2.78 2bnjA1 GLU 131 HG2 0.48 -0.08 0.10 -0.04 2.34 2.80 2bnjA1 GLU 131 HG3 0.15 -0.02 -0.08 -0.04 2.34 2.36 2bnjA1 ALA 132 H 0.28 0.14 -0.10 -0.55 8.40 8.17 2bnjA1 ALA 132 HA 0.20 0.13 0.45 -0.75 4.34 4.37 2bnjA1 ALA 132 HB3 0.09 0.02 -0.01 -0.04 1.41 1.46 2bnjA1 PHE 133 H 0.33 0.02 -0.28 -0.55 8.34 7.86 2bnjA1 PHE 133 HA 0.09 0.20 0.92 -0.75 4.62 5.07 2bnjA1 PHE 133 HB2 0.03 -0.10 0.01 -0.04 3.15 3.05 2bnjA1 PHE 133 HB3 0.02 0.18 -0.06 -0.04 3.06 3.16 2bnjA1 PHE 133 HD2 0.08 -0.01 -0.16 -0.04 7.28 7.15 2bnjA1 PHE 133 HE2 0.14 0.05 -0.13 -0.04 7.38 7.41 2bnjA1 PHE 133 HZ 0.12 0.03 -0.08 -0.04 7.32 7.35 2bnjA1 ASN 134 H 0.11 0.70 0.13 -0.55 8.53 8.93 2bnjA1 ASN 134 HA 0.08 0.13 0.72 -0.75 4.76 4.95 2bnjA1 ASN 134 HB2 0.06 0.02 -0.06 -0.04 2.88 2.85 2bnjA1 ASN 134 HB3 0.05 -0.13 0.05 -0.04 2.79 2.71 2bnjA1 ASN 134 HD21 0.01 0.03 -0.17 -0.04 7.03 6.85 2bnjA1 ASN 134 HD22 0.02 -0.06 -0.33 -0.04 7.74 7.33 2bnjA1 GLU 135 H 0.07 0.17 0.13 -0.55 8.60 8.42 2bnjA1 GLU 135 HA 0.05 0.13 0.36 -0.75 4.29 4.07 2bnjA1 GLU 135 HB2 0.06 0.01 0.09 -0.04 2.09 2.21 2bnjA1 GLU 135 HB3 0.11 0.02 0.09 -0.04 1.99 2.17 2bnjA1 GLU 135 HG2 0.14 -0.01 0.10 -0.04 2.34 2.52 2bnjA1 GLU 135 HG3 0.20 0.03 0.05 -0.04 2.34 2.58 2bnjA1 ASP 136 H 0.00 0.03 -0.27 -0.55 8.40 7.61 2bnjA1 ASP 136 HA -0.12 0.17 0.61 -0.75 4.63 4.54 2bnjA1 ASP 136 HB2 -0.04 0.09 0.13 -0.04 2.71 2.85 2bnjA1 ASP 136 HB3 -0.03 0.00 0.05 -0.04 2.70 2.68 2bnjA1 GLY 137 H 0.04 0.41 -0.53 -0.55 8.43 7.81 2bnjA1 GLY 137 HA2 0.13 0.03 0.22 -0.51 4.01 3.88 2bnjA1 GLY 137 HA3 0.02 0.18 0.48 -0.51 4.01 4.18 2bnjA1 SER 138 H 0.06 -0.06 -0.43 -0.55 8.46 7.49 2bnjA1 SER 138 HA 0.05 0.17 0.56 -0.75 4.49 4.51 2bnjA1 SER 138 HB2 0.02 0.06 0.07 -0.04 3.95 4.05 2bnjA1 SER 138 HB3 0.02 0.06 0.01 -0.04 3.93 3.97 2bnjA1 LEU 139 H -0.01 0.14 0.12 -0.55 8.37 8.07 2bnjA1 LEU 139 HA -0.21 0.18 0.76 -0.75 4.35 4.33 2bnjA1 LEU 139 HB2 0.02 -0.05 0.10 -0.04 1.64 1.67 2bnjA1 LEU 139 HB3 0.02 0.09 0.04 -0.04 1.64 1.76 2bnjA1 LEU 139 HG -0.05 -0.03 0.04 -0.04 1.64 1.56 2bnjA1 LEU 139 HD13 0.15 -0.00 0.02 -0.04 0.93 1.06 2bnjA1 LEU 139 HD23 -0.44 0.01 -0.08 -0.04 0.89 0.34 2bnjA1 ARG 140 H -0.03 0.66 0.22 -0.55 8.46 8.76 2bnjA1 ARG 140 HA -0.00 -0.06 0.30 -0.75 4.34 3.82 2bnjA1 ARG 140 HB2 0.03 -0.00 -0.41 -0.04 1.90 1.48 2bnjA1 ARG 140 HB3 0.01 0.01 -0.06 -0.04 1.80 1.73 2bnjA1 ARG 140 HG2 -0.16 0.04 -0.40 -0.04 1.67 1.12 2bnjA1 ARG 140 HG3 -0.08 -0.06 -0.10 -0.04 1.67 1.40 2bnjA1 ARG 140 HD2 -0.31 0.01 -0.05 -0.04 3.22 2.82 2bnjA1 ARG 140 HD3 -0.90 -0.06 -0.08 -0.04 3.22 2.14 2bnjA1 GLN 141 H -0.03 0.11 0.11 -0.55 8.47 8.11 2bnjA1 GLN 141 HA -0.03 0.08 0.57 -0.75 4.36 4.23 2bnjA1 GLN 141 HB2 -0.04 -0.04 0.21 -0.04 2.15 2.24 2bnjA1 GLN 141 HB3 -0.04 0.04 0.07 -0.04 2.02 2.04 2bnjA1 GLN 141 HG2 -0.01 0.02 0.07 -0.04 2.40 2.44 2bnjA1 GLN 141 HG3 -0.02 -0.00 0.05 -0.04 2.39 2.38 2bnjA1 GLN 141 HE21 0.00 0.01 -0.05 -0.04 6.97 6.90 2bnjA1 GLN 141 HE22 0.00 0.05 -0.04 -0.04 7.69 7.67 2bnjA1 THR 142 H -0.06 0.24 0.23 -0.55 8.28 8.14 2bnjA1 THR 142 HA -0.11 0.26 0.81 -0.75 4.39 4.59 2bnjA1 THR 142 HB 0.01 -0.03 0.11 -0.04 4.32 4.36 2bnjA1 THR 142 HG23 -0.06 0.07 -0.24 -0.04 1.22 0.95 2bnjA1 VAL 143 H -0.29 0.22 0.13 -0.55 8.24 7.75 2bnjA1 VAL 143 HA -0.25 0.14 0.40 -0.75 4.13 3.66 2bnjA1 VAL 143 HB -0.37 0.06 0.15 -0.04 2.12 1.92 2bnjA1 VAL 143 HG13 -1.05 -0.01 -0.06 -0.04 0.97 -0.19 2bnjA1 VAL 143 HG23 -0.36 0.04 -0.01 -0.04 0.95 0.58 2bnjA1 PHE 144 H -0.59 0.07 -0.22 -0.55 8.34 7.05 2bnjA1 PHE 144 HA -0.25 0.11 0.45 -0.75 4.62 4.18 2bnjA1 PHE 144 HB2 -1.04 -0.03 -0.01 -0.04 3.15 2.03 2bnjA1 PHE 144 HB3 -0.79 0.06 -0.03 -0.04 3.06 2.27 2bnjA1 PHE 144 HD2 -0.13 -0.01 -0.08 -0.04 7.28 7.02 2bnjA1 PHE 144 HE2 -0.11 0.10 -0.11 -0.04 7.38 7.22 2bnjA1 PHE 144 HZ -0.71 0.08 0.01 -0.04 7.32 6.65 2bnjA1 LEU 145 H -0.28 0.06 -0.21 -0.55 8.37 7.39 2bnjA1 LEU 145 HA 0.09 0.12 0.29 -0.75 4.35 4.10 2bnjA1 LEU 145 HB2 0.08 0.03 0.09 -0.04 1.64 1.81 2bnjA1 LEU 145 HB3 -0.02 -0.04 0.17 -0.04 1.64 1.70 2bnjA1 LEU 145 HG 0.06 0.01 -0.22 -0.04 1.64 1.45 2bnjA1 LEU 145 HD13 0.22 -0.01 -0.13 -0.04 0.93 0.97 2bnjA1 LEU 145 HD23 0.05 0.01 -0.18 -0.04 0.89 0.73 2bnjA1 ASN 146 H -0.11 0.48 -0.18 -0.55 8.53 8.18 2bnjA1 ASN 146 HA -0.02 0.04 0.30 -0.75 4.76 4.32 2bnjA1 ASN 146 HB2 -0.11 0.03 0.07 -0.04 2.88 2.83 2bnjA1 ASN 146 HB3 -0.06 0.02 -0.04 -0.04 2.79 2.66 2bnjA1 ASN 146 HD21 -0.03 -0.05 -0.05 -0.04 7.03 6.86 2bnjA1 ASN 146 HD22 -0.02 0.02 -0.12 -0.04 7.74 7.58 2bnjA1 VAL 147 H -0.10 0.42 -0.16 -0.55 8.24 7.86 2bnjA1 VAL 147 HA -0.03 0.16 0.61 -0.75 4.13 4.11 2bnjA1 VAL 147 HB -0.11 0.09 0.03 -0.04 2.12 2.08 2bnjA1 VAL 147 HG13 -0.03 -0.01 -0.53 -0.04 0.97 0.35 2bnjA1 VAL 147 HG23 -0.11 0.06 -0.02 -0.04 0.95 0.84 2bnjA1 ILE 148 H -0.00 0.38 0.08 -0.55 8.25 8.16 2bnjA1 ILE 148 HA 0.06 0.08 0.79 -0.75 4.18 4.35 2bnjA1 ILE 148 HB 0.15 0.16 0.14 -0.04 1.89 2.29 2bnjA1 ILE 148 HG12 0.10 0.02 -0.05 -0.04 1.49 1.52 2bnjA1 ILE 148 HG13 0.07 -0.05 -0.08 -0.04 1.21 1.11 2bnjA1 ILE 148 HG23 0.15 -0.03 -0.18 -0.04 0.93 0.82 2bnjA1 ILE 148 HD13 0.23 -0.01 -0.13 -0.04 0.88 0.93 2bnjA1 GLY 149 H 0.08 0.29 0.03 -0.55 8.43 8.29 2bnjA1 GLY 149 HA2 0.09 0.26 0.34 -0.51 4.01 4.19 2bnjA1 GLY 149 HA3 0.09 0.13 0.78 -0.51 4.01 4.49 2bnjA1 GLU 150 H 0.11 0.21 0.16 -0.55 8.60 8.54 2bnjA1 GLU 150 HA 0.18 0.04 0.40 -0.75 4.29 4.16 2bnjA1 GLU 150 HB2 0.10 0.02 0.09 -0.04 2.09 2.26 2bnjA1 GLU 150 HB3 0.15 0.05 -0.01 -0.04 1.99 2.13 2bnjA1 GLU 150 HG2 0.09 -0.03 0.11 -0.04 2.34 2.48 2bnjA1 GLU 150 HG3 0.08 0.05 0.06 -0.04 2.34 2.48 2bnjA1 ASP 151 H 0.11 0.14 -0.41 -0.55 8.40 7.70 2bnjA1 ASP 151 HA 0.07 0.10 0.32 -0.75 4.63 4.37 2bnjA1 ASP 151 HB2 0.09 0.10 -0.11 -0.04 2.71 2.76 2bnjA1 ASP 151 HB3 0.07 -0.02 0.00 -0.04 2.70 2.71 2bnjA1 TYR 152 H 0.26 0.55 -0.56 -0.55 8.29 7.99 2bnjA1 TYR 152 HA 0.03 0.03 0.18 -0.75 4.56 4.05 2bnjA1 TYR 152 HB2 0.09 -0.05 -0.00 -0.04 3.06 3.06 2bnjA1 TYR 152 HB3 0.09 0.18 -0.04 -0.04 2.98 3.17 2bnjA1 TYR 152 HD2 -0.01 0.17 -0.16 -0.04 7.15 7.11 2bnjA1 TYR 152 HE2 -0.01 0.02 -0.10 -0.04 6.85 6.72 2bnjA1 ILE 153 H -0.46 0.30 -0.28 -0.55 8.25 7.26 2bnjA1 ILE 153 HA -0.45 0.03 0.47 -0.75 4.18 3.47 2bnjA1 ILE 153 HB -0.69 0.14 0.10 -0.04 1.89 1.39 2bnjA1 ILE 153 HG12 -0.67 -0.03 -0.05 -0.04 1.49 0.69 2bnjA1 ILE 153 HG13 -1.85 -0.08 -0.08 -0.04 1.21 -0.85 2bnjA1 ILE 153 HG23 -1.19 0.00 -0.14 -0.04 0.93 -0.44 2bnjA1 ILE 153 HD13 -0.32 0.00 -0.02 -0.04 0.88 0.50 2bnjA1 PRO 154 HA -0.11 0.05 0.49 -0.51 4.44 4.36 2bnjA1 PRO 154 HB2 -0.00 0.06 0.06 -0.04 2.28 2.36 2bnjA1 PRO 154 HB3 0.00 0.08 0.01 -0.04 2.02 2.07 2bnjA1 PRO 154 HG2 0.07 0.01 0.02 -0.04 2.03 2.09 2bnjA1 PRO 154 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 2bnjA1 PRO 154 HD2 -0.11 0.07 0.04 -0.04 3.68 3.64 2bnjA1 PRO 154 HD3 -0.41 0.07 0.08 -0.04 3.65 3.35 2bnjA1 ILE 155 H -0.02 0.68 -0.26 -0.55 8.25 8.11 2bnjA1 ILE 155 HA 0.01 0.04 0.34 -0.75 4.18 3.81 2bnjA1 ILE 155 HB 0.06 0.04 0.06 -0.04 1.89 2.00 2bnjA1 ILE 155 HG12 0.04 -0.02 -0.03 -0.04 1.49 1.44 2bnjA1 ILE 155 HG13 0.04 0.07 0.00 -0.04 1.21 1.28 2bnjA1 ILE 155 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 2bnjA1 ILE 155 HD13 0.07 -0.03 -0.15 -0.04 0.88 0.73 2bnjA1 ALA 156 H -0.05 0.61 -0.11 -0.55 8.40 8.30 2bnjA1 ALA 156 HA -0.09 -0.01 0.31 -0.75 4.34 3.80 2bnjA1 ALA 156 HB3 -0.20 -0.00 0.06 -0.04 1.41 1.23 2bnjA1 PHE 157 H 0.05 0.54 -0.18 -0.55 8.34 8.19 2bnjA1 PHE 157 HA -0.07 -0.00 0.48 -0.75 4.62 4.27 2bnjA1 PHE 157 HB2 -0.16 0.08 0.03 -0.04 3.15 3.06 2bnjA1 PHE 157 HB3 -0.08 0.09 -0.13 -0.04 3.06 2.89 2bnjA1 PHE 157 HD2 -0.19 0.23 -0.05 -0.04 7.28 7.23 2bnjA1 PHE 157 HE2 -0.13 -0.08 -0.28 -0.04 7.38 6.85 2bnjA1 PHE 157 HZ -0.03 -0.05 -0.31 -0.04 7.32 6.89 2bnjA1 GLN 158 H 0.05 0.62 -0.05 -0.55 8.47 8.54 2bnjA1 GLN 158 HA 0.04 0.07 0.45 -0.75 4.36 4.16 2bnjA1 GLN 158 HB2 0.02 0.13 0.14 -0.04 2.15 2.40 2bnjA1 GLN 158 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 2bnjA1 GLN 158 HG2 0.02 -0.05 -0.01 -0.04 2.40 2.32 2bnjA1 GLN 158 HG3 0.01 -0.04 0.03 -0.04 2.39 2.35 2bnjA1 GLN 158 HE21 0.02 0.08 0.05 -0.04 6.97 7.08 2bnjA1 GLN 158 HE22 0.02 -0.06 0.05 -0.04 7.69 7.66 2bnjA1 THR 159 H -0.02 0.59 -0.19 -0.55 8.28 8.11 2bnjA1 THR 159 HA -0.03 0.01 0.44 -0.75 4.39 4.06 2bnjA1 THR 159 HB -0.07 0.11 0.13 -0.04 4.32 4.45 2bnjA1 THR 159 HG23 -0.06 -0.04 -0.03 -0.04 1.22 1.05 2bnjA1 ALA 160 H -0.11 0.53 -0.11 -0.55 8.40 8.16 2bnjA1 ALA 160 HA -0.18 -0.02 0.40 -0.75 4.34 3.78 2bnjA1 ALA 160 HB3 -0.17 0.01 0.09 -0.04 1.41 1.30 2bnjA1 ARG 161 H 0.00 0.63 -0.11 -0.55 8.46 8.43 2bnjA1 ARG 161 HA 0.03 0.08 0.35 -0.75 4.34 4.04 2bnjA1 ARG 161 HB2 0.06 0.02 0.14 -0.04 1.90 2.08 2bnjA1 ARG 161 HB3 0.03 0.09 0.15 -0.04 1.80 2.02 2bnjA1 ARG 161 HG2 0.03 -0.03 -0.00 -0.04 1.67 1.63 2bnjA1 ARG 161 HG3 0.02 -0.02 -0.26 -0.04 1.67 1.37 2bnjA1 ARG 161 HD2 0.03 -0.04 0.04 -0.04 3.22 3.21 2bnjA1 ARG 161 HD3 0.04 0.03 0.09 -0.04 3.22 3.35 2bnjA1 ALA 162 H -0.02 0.40 -0.31 -0.55 8.40 7.92 2bnjA1 ALA 162 HA -0.01 0.01 0.43 -0.75 4.34 4.02 2bnjA1 ALA 162 HB3 -0.02 0.01 0.09 -0.04 1.41 1.44 2bnjA1 ALA 163 H -0.06 0.34 -0.37 -0.55 8.40 7.76 2bnjA1 ALA 163 HA -0.06 0.02 0.45 -0.75 4.34 3.99 2bnjA1 ALA 163 HB3 -0.14 -0.02 0.03 -0.04 1.41 1.24 2bnjA1 ASP 164 H -0.03 0.51 -0.17 -0.55 8.40 8.17 2bnjA1 ASP 164 HA 0.02 0.14 0.55 -0.75 4.63 4.58 2bnjA1 ASP 164 HB2 0.04 0.17 -0.12 -0.04 2.71 2.76 2bnjA1 ASP 164 HB3 0.08 -0.02 0.09 -0.04 2.70 2.81 2bnjA1 PRO 165 HA 0.04 0.14 0.46 -0.51 4.44 4.58 2bnjA1 PRO 165 HB2 0.03 -0.01 0.04 -0.04 2.28 2.30 2bnjA1 PRO 165 HB3 0.02 0.09 0.12 -0.04 2.02 2.21 2bnjA1 PRO 165 HG2 0.02 -0.02 0.00 -0.04 2.03 1.99 2bnjA1 PRO 165 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 2bnjA1 PRO 165 HD2 0.02 0.03 0.11 -0.04 3.68 3.80 2bnjA1 PRO 165 HD3 0.01 0.27 -0.04 -0.04 3.65 3.85 2bnjA1 ASN 166 H 0.06 -0.01 -0.41 -0.55 8.53 7.62 2bnjA1 ASN 166 HA 0.05 0.12 0.56 -0.75 4.76 4.74 2bnjA1 ASN 166 HB2 0.04 -0.04 0.05 -0.04 2.88 2.89 2bnjA1 ASN 166 HB3 0.07 -0.08 -0.03 -0.04 2.79 2.70 2bnjA1 ASN 166 HD21 0.04 -0.01 0.02 -0.04 7.03 7.03 2bnjA1 ASN 166 HD22 0.04 0.01 0.06 -0.04 7.74 7.82 2bnjA1 ALA 167 H 0.12 0.23 -0.20 -0.55 8.40 8.01 2bnjA1 ALA 167 HA 0.13 0.24 0.45 -0.75 4.34 4.40 2bnjA1 ALA 167 HB3 0.33 -0.04 -0.11 -0.04 1.41 1.55 2bnjA1 LYS 168 H 0.16 0.71 0.33 -0.55 8.42 9.06 2bnjA1 LYS 168 HA 0.15 0.12 0.73 -0.75 4.32 4.56 2bnjA1 LYS 168 HB2 0.30 -0.01 0.21 -0.04 1.87 2.33 2bnjA1 LYS 168 HB3 0.24 -0.07 -0.08 -0.04 1.79 1.83 2bnjA1 LYS 168 HG2 0.12 0.14 0.05 -0.04 1.46 1.73 2bnjA1 LYS 168 HG3 0.15 -0.03 0.01 -0.04 1.46 1.55 2bnjA1 LYS 168 HD2 0.06 -0.04 -0.02 -0.04 1.69 1.64 2bnjA1 LYS 168 HD3 0.08 0.04 -0.00 -0.04 1.68 1.75 2bnjA1 LYS 168 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.98 2bnjA1 LYS 168 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 2bnjA1 LEU 169 H 0.16 0.22 0.18 -0.55 8.37 8.39 2bnjA1 LEU 169 HA 0.33 0.08 0.74 -0.75 4.35 4.75 2bnjA1 LEU 169 HB2 0.28 0.06 0.34 -0.04 1.64 2.28 2bnjA1 LEU 169 HB3 0.40 -0.07 0.09 -0.04 1.64 2.03 2bnjA1 LEU 169 HG 0.16 0.17 0.03 -0.04 1.64 1.96 2bnjA1 LEU 169 HD13 0.14 0.03 0.04 -0.04 0.93 1.10 2bnjA1 LEU 169 HD23 0.14 -0.01 -0.24 -0.04 0.89 0.73 2bnjA1 TYR 170 H 0.46 0.73 0.43 -0.55 8.29 9.35 2bnjA1 TYR 170 HA 0.18 0.31 1.04 -0.75 4.56 5.33 2bnjA1 TYR 170 HB2 0.14 0.04 -0.09 -0.04 3.06 3.11 2bnjA1 TYR 170 HB3 0.12 -0.06 -0.31 -0.04 2.98 2.68 2bnjA1 TYR 170 HD2 0.10 0.02 -0.53 -0.04 7.15 6.69 2bnjA1 TYR 170 HE2 0.07 0.04 -0.36 -0.04 6.85 6.56 2bnjA1 ILE 171 H 0.19 0.60 0.36 -0.55 8.25 8.85 2bnjA1 ILE 171 HA 0.31 0.17 0.90 -0.75 4.18 4.80 2bnjA1 ILE 171 HB 0.24 0.03 0.12 -0.04 1.89 2.24 2bnjA1 ILE 171 HG12 0.28 -0.05 -0.13 -0.04 1.49 1.56 2bnjA1 ILE 171 HG13 0.24 0.02 0.07 -0.04 1.21 1.50 2bnjA1 ILE 171 HG23 0.14 0.04 0.11 -0.04 0.93 1.18 2bnjA1 ILE 171 HD13 0.30 -0.01 -0.04 -0.04 0.88 1.09 2bnjA1 ASN 172 H 0.16 0.56 0.33 -0.55 8.53 9.04 2bnjA1 ASN 172 HA 0.13 0.30 0.99 -0.75 4.76 5.43 2bnjA1 ASN 172 HB2 0.11 0.03 -0.16 -0.04 2.88 2.83 2bnjA1 ASN 172 HB3 0.02 -0.06 0.08 -0.04 2.79 2.79 2bnjA1 ASN 172 HD21 -0.14 -0.00 -0.20 -0.04 7.03 6.64 2bnjA1 ASN 172 HD22 -0.05 -0.04 -0.15 -0.04 7.74 7.45 2bnjA1 ASP 173 H 0.06 0.65 0.36 -0.55 8.40 8.93 2bnjA1 ASP 173 HA 0.13 -0.01 0.59 -0.75 4.63 4.59 2bnjA1 ASP 173 HB2 0.14 0.04 -0.38 -0.04 2.71 2.46 2bnjA1 ASP 173 HB3 0.02 0.10 -0.06 -0.04 2.70 2.72 2bnjA1 TYR 174 H -0.03 0.21 0.18 -0.55 8.29 8.10 2bnjA1 TYR 174 HA 0.04 -0.03 0.93 -0.75 4.56 4.74 2bnjA1 TYR 174 HB2 0.13 -0.06 0.17 -0.04 3.06 3.26 2bnjA1 TYR 174 HB3 0.14 0.04 0.05 -0.04 2.98 3.18 2bnjA1 TYR 174 HD2 0.13 -0.04 -0.04 -0.04 7.15 7.15 2bnjA1 TYR 174 HE2 0.20 0.03 -0.01 -0.04 6.85 7.03 2bnjA1 ASN 175 H 0.22 0.11 0.16 -0.55 8.53 8.47 2bnjA1 ASN 175 HA -0.01 0.00 0.35 -0.75 4.76 4.35 2bnjA1 ASN 175 HB2 -0.02 0.19 -0.01 -0.04 2.88 3.00 2bnjA1 ASN 175 HB3 -0.09 -0.00 0.26 -0.04 2.79 2.92 2bnjA1 ASN 175 HD21 0.26 0.04 0.01 -0.04 7.03 7.29 2bnjA1 ASN 175 HD22 0.25 0.02 0.00 -0.04 7.74 7.98 2bnjA1 LEU 176 H 0.01 0.00 -0.32 -0.55 8.37 7.53 2bnjA1 LEU 176 HA 0.02 0.19 0.64 -0.75 4.35 4.44 2bnjA1 LEU 176 HB2 -0.00 -0.05 0.00 -0.04 1.64 1.55 2bnjA1 LEU 176 HB3 -0.02 0.12 0.07 -0.04 1.64 1.77 2bnjA1 LEU 176 HG -0.01 -0.12 -0.52 -0.04 1.64 0.95 2bnjA1 LEU 176 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.82 2bnjA1 LEU 176 HD23 -0.07 0.04 -0.31 -0.04 0.89 0.51 2bnjA1 ASP 177 H -0.06 0.08 -0.35 -0.55 8.40 7.53 2bnjA1 ASP 177 HA -0.02 0.25 0.49 -0.75 4.63 4.60 2bnjA1 ASP 177 HB2 -0.06 0.02 -0.05 -0.04 2.71 2.57 2bnjA1 ASP 177 HB3 -0.04 0.10 0.04 -0.04 2.70 2.76 2bnjA1 SER 178 H -0.03 0.13 -0.13 -0.55 8.46 7.89 2bnjA1 SER 178 HA -0.01 0.24 0.87 -0.75 4.49 4.84 2bnjA1 SER 178 HB2 -0.05 0.07 -0.06 -0.04 3.95 3.87 2bnjA1 SER 178 HB3 -0.03 -0.03 0.06 -0.04 3.93 3.89 2bnjA1 ALA 179 H 0.01 0.22 0.08 -0.55 8.40 8.16 2bnjA1 ALA 179 HA 0.01 0.14 0.22 -0.75 4.34 3.96 2bnjA1 ALA 179 HB3 0.00 0.04 -0.11 -0.04 1.41 1.30 2bnjA1 SER 180 H 0.04 -0.04 -0.30 -0.55 8.46 7.61 2bnjA1 SER 180 HA 0.02 0.24 0.61 -0.75 4.49 4.60 2bnjA1 SER 180 HB2 0.03 0.05 0.08 -0.04 3.95 4.07 2bnjA1 SER 180 HB3 0.02 0.02 0.01 -0.04 3.93 3.94 2bnjA1 TYR 181 H 0.15 0.23 -0.34 -0.55 8.29 7.78 2bnjA1 TYR 181 HA -0.01 0.17 0.45 -0.75 4.56 4.41 2bnjA1 TYR 181 HB2 -0.01 -0.09 0.08 -0.04 3.06 3.00 2bnjA1 TYR 181 HB3 -0.02 -0.00 0.15 -0.04 2.98 3.07 2bnjA1 TYR 181 HD2 -0.01 0.02 0.08 -0.04 7.15 7.20 2bnjA1 TYR 181 HE2 0.01 0.02 0.09 -0.04 6.85 6.92 2bnjA1 PRO 182 HA -0.11 0.10 0.34 -0.51 4.44 4.26 2bnjA1 PRO 182 HB2 -0.26 0.10 -0.00 -0.04 2.28 2.07 2bnjA1 PRO 182 HB3 -0.13 0.10 0.06 -0.04 2.02 2.00 2bnjA1 PRO 182 HG2 -0.28 0.01 0.12 -0.04 2.03 1.84 2bnjA1 PRO 182 HG3 -0.15 0.08 0.12 -0.04 2.03 2.05 2bnjA1 PRO 182 HD2 -0.93 0.04 0.25 -0.04 3.68 3.00 2bnjA1 PRO 182 HD3 -0.16 0.22 0.28 -0.04 3.65 3.95 2bnjA1 LYS 183 H -0.44 0.14 -0.18 -0.55 8.42 7.39 2bnjA1 LYS 183 HA -0.11 0.04 0.33 -0.75 4.32 3.82 2bnjA1 LYS 183 HB2 -0.03 0.09 0.17 -0.04 1.87 2.05 2bnjA1 LYS 183 HB3 0.19 0.12 0.06 -0.04 1.79 2.12 2bnjA1 LYS 183 HG2 -0.09 -0.07 -0.10 -0.04 1.46 1.15 2bnjA1 LYS 183 HG3 0.03 0.14 -0.05 -0.04 1.46 1.53 2bnjA1 LYS 183 HD2 0.09 -0.10 -0.06 -0.04 1.69 1.58 2bnjA1 LYS 183 HD3 -0.01 0.16 -0.05 -0.04 1.68 1.73 2bnjA1 LYS 183 HE2 -0.08 -0.13 -0.06 -0.04 2.99 2.68 2bnjA1 LYS 183 HE3 0.01 0.11 -0.33 -0.04 2.99 2.74 2bnjA1 THR 184 H 0.08 0.19 -0.22 -0.55 8.28 7.78 2bnjA1 THR 184 HA -0.06 0.00 0.36 -0.75 4.39 3.94 2bnjA1 THR 184 HB 0.02 0.16 0.02 -0.04 4.32 4.49 2bnjA1 THR 184 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.98 2bnjA1 GLN 185 H -0.04 0.36 -0.19 -0.55 8.47 8.05 2bnjA1 GLN 185 HA -0.06 0.08 0.40 -0.75 4.36 4.03 2bnjA1 GLN 185 HB2 -0.06 0.06 0.05 -0.04 2.15 2.17 2bnjA1 GLN 185 HB3 -0.05 -0.03 0.00 -0.04 2.02 1.91 2bnjA1 GLN 185 HG2 -0.03 0.02 -0.00 -0.04 2.40 2.35 2bnjA1 GLN 185 HG3 -0.02 0.05 -0.07 -0.04 2.39 2.31 2bnjA1 GLN 185 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 2bnjA1 GLN 185 HE22 -0.00 0.35 0.10 -0.04 7.69 8.10 2bnjA1 ALA 186 H -0.12 0.50 -0.25 -0.55 8.40 7.98 2bnjA1 ALA 186 HA -0.09 0.01 0.38 -0.75 4.34 3.88 2bnjA1 ALA 186 HB3 -0.06 0.05 0.13 -0.04 1.41 1.49 2bnjA1 ILE 187 H -0.40 0.58 -0.06 -0.55 8.25 7.82 2bnjA1 ILE 187 HA -0.57 -0.01 0.41 -0.75 4.18 3.26 2bnjA1 ILE 187 HB -0.86 -0.02 0.07 -0.04 1.89 1.04 2bnjA1 ILE 187 HG12 -0.04 0.07 -0.09 -0.04 1.49 1.39 2bnjA1 ILE 187 HG13 -0.04 -0.05 0.04 -0.04 1.21 1.11 2bnjA1 ILE 187 HG23 -0.17 0.05 -0.01 -0.04 0.93 0.76 2bnjA1 ILE 187 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.71 2bnjA1 VAL 188 H -0.14 0.39 -0.35 -0.55 8.24 7.60 2bnjA1 VAL 188 HA -0.06 0.06 0.47 -0.75 4.13 3.85 2bnjA1 VAL 188 HB -0.07 0.11 0.14 -0.04 2.12 2.26 2bnjA1 VAL 188 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 2bnjA1 VAL 188 HG23 -0.05 0.05 -0.04 -0.04 0.95 0.87 2bnjA1 ASN 189 H -0.10 0.54 -0.04 -0.55 8.53 8.38 2bnjA1 ASN 189 HA -0.09 0.00 0.42 -0.75 4.76 4.33 2bnjA1 ASN 189 HB2 -0.10 0.00 0.19 -0.04 2.88 2.93 2bnjA1 ASN 189 HB3 -0.11 0.00 0.04 -0.04 2.79 2.68 2bnjA1 ASN 189 HD21 -0.05 -0.04 -0.03 -0.04 7.03 6.86 2bnjA1 ASN 189 HD22 -0.06 -0.05 -0.04 -0.04 7.74 7.55 2bnjA1 ARG 190 H -0.18 0.64 -0.13 -0.55 8.46 8.24 2bnjA1 ARG 190 HA -0.55 0.02 0.33 -0.75 4.34 3.38 2bnjA1 ARG 190 HB2 -0.19 0.06 0.11 -0.04 1.90 1.83 2bnjA1 ARG 190 HB3 -1.72 -0.07 0.02 -0.04 1.80 -0.01 2bnjA1 ARG 190 HG2 -0.09 0.19 0.06 -0.04 1.67 1.79 2bnjA1 ARG 190 HG3 0.04 -0.04 -0.03 -0.04 1.67 1.59 2bnjA1 ARG 190 HD2 -0.35 -0.01 -0.08 -0.04 3.22 2.73 2bnjA1 ARG 190 HD3 -0.17 -0.01 -0.02 -0.04 3.22 2.98 2bnjA1 VAL 191 H -0.05 0.64 -0.08 -0.55 8.24 8.20 2bnjA1 VAL 191 HA 0.41 -0.05 0.51 -0.75 4.13 4.25 2bnjA1 VAL 191 HB 0.03 0.13 0.19 -0.04 2.12 2.44 2bnjA1 VAL 191 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 2bnjA1 VAL 191 HG23 0.22 -0.02 0.05 -0.04 0.95 1.16 2bnjA1 LYS 192 H -0.05 0.59 -0.05 -0.55 8.42 8.35 2bnjA1 LYS 192 HA -0.01 0.18 0.47 -0.75 4.32 4.21 2bnjA1 LYS 192 HB2 -0.07 0.02 0.20 -0.04 1.87 1.98 2bnjA1 LYS 192 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.68 2bnjA1 LYS 192 HG2 -0.03 0.22 0.16 -0.04 1.46 1.77 2bnjA1 LYS 192 HG3 -0.04 0.09 0.17 -0.04 1.46 1.63 2bnjA1 LYS 192 HD2 -0.05 -0.12 -0.03 -0.04 1.69 1.45 2bnjA1 LYS 192 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 2bnjA1 LYS 192 HE2 -0.03 0.23 0.04 -0.04 2.99 3.20 2bnjA1 LYS 192 HE3 -0.03 -0.07 -0.19 -0.04 2.99 2.65 2bnjA1 LYS 193 H -0.14 0.43 -0.19 -0.55 8.42 7.97 2bnjA1 LYS 193 HA -0.05 0.04 0.40 -0.75 4.32 3.96 2bnjA1 LYS 193 HB2 -0.33 0.03 0.16 -0.04 1.87 1.69 2bnjA1 LYS 193 HB3 -0.15 -0.07 0.01 -0.04 1.79 1.54 2bnjA1 LYS 193 HG2 -0.09 -0.03 0.02 -0.04 1.46 1.32 2bnjA1 LYS 193 HG3 -0.13 0.19 0.10 -0.04 1.46 1.58 2bnjA1 LYS 193 HD2 -0.11 -0.04 -0.01 -0.04 1.69 1.49 2bnjA1 LYS 193 HD3 -0.11 -0.04 -0.02 -0.04 1.68 1.47 2bnjA1 LYS 193 HE2 -0.18 -0.06 -0.09 -0.04 2.99 2.61 2bnjA1 LYS 193 HE3 -0.32 0.08 -0.08 -0.04 2.99 2.63 2bnjA1 TRP 194 H -0.06 0.75 0.03 -0.55 7.97 8.15 2bnjA1 TRP 194 HA -0.04 -0.04 0.49 -0.75 4.62 4.28 2bnjA1 TRP 194 HB2 -0.09 0.13 0.21 -0.04 3.23 3.43 2bnjA1 TRP 194 HB3 -0.12 -0.06 -0.02 -0.04 3.23 2.99 2bnjA1 TRP 194 HD1 -0.03 -0.00 0.02 -0.04 7.22 7.16 2bnjA1 TRP 194 HE1 -0.04 -0.02 -0.00 -0.04 10.20 10.10 2bnjA1 TRP 194 HE3 -0.04 0.06 -0.20 -0.04 7.59 7.36 2bnjA1 TRP 194 HZ2 -0.10 -0.04 -0.01 -0.04 7.44 7.25 2bnjA1 TRP 194 HZ3 0.25 -0.03 -0.10 -0.04 7.13 7.21 2bnjA1 TRP 194 HH2 -0.10 -0.06 -0.07 -0.04 7.19 6.91 2bnjA1 ARG 195 H 0.12 0.71 -0.10 -0.55 8.46 8.64 2bnjA1 ARG 195 HA 0.03 0.17 0.52 -0.75 4.34 4.31 2bnjA1 ARG 195 HB2 0.02 0.14 0.20 -0.04 1.90 2.21 2bnjA1 ARG 195 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 2bnjA1 ARG 195 HG2 -0.03 -0.03 0.16 -0.04 1.67 1.73 2bnjA1 ARG 195 HG3 0.02 -0.07 0.13 -0.04 1.67 1.71 2bnjA1 ARG 195 HD2 -0.04 0.10 0.01 -0.04 3.22 3.25 2bnjA1 ARG 195 HD3 -0.01 -0.01 -0.15 -0.04 3.22 3.01 2bnjA1 ALA 196 H 0.03 0.49 -0.15 -0.55 8.40 8.22 2bnjA1 ALA 196 HA 0.01 0.03 0.40 -0.75 4.34 4.03 2bnjA1 ALA 196 HB3 0.00 0.00 0.13 -0.04 1.41 1.50 2bnjA1 ALA 197 H 0.06 0.40 -0.31 -0.55 8.40 8.01 2bnjA1 ALA 197 HA 0.04 0.02 0.59 -0.75 4.34 4.24 2bnjA1 ALA 197 HB3 0.10 -0.02 0.11 -0.04 1.41 1.56 2bnjA1 GLY 198 H 0.04 0.44 -0.35 -0.55 8.43 8.01 2bnjA1 GLY 198 HA2 0.02 0.06 0.23 -0.51 4.01 3.81 2bnjA1 GLY 198 HA3 0.03 0.07 0.69 -0.51 4.01 4.28 2bnjA1 VAL 199 H 0.05 0.46 0.05 -0.55 8.24 8.25 2bnjA1 VAL 199 HA -0.01 0.10 0.57 -0.75 4.13 4.04 2bnjA1 VAL 199 HB -0.04 -0.05 -0.13 -0.04 2.12 1.86 2bnjA1 VAL 199 HG13 -0.33 -0.02 -0.19 -0.04 0.97 0.39 2bnjA1 VAL 199 HG23 -0.00 0.00 0.01 -0.04 0.95 0.91 2bnjA1 PRO 200 HA -0.02 0.18 0.48 -0.51 4.44 4.58 2bnjA1 PRO 200 HB2 0.07 -0.00 0.18 -0.04 2.28 2.48 2bnjA1 PRO 200 HB3 0.03 0.07 0.06 -0.04 2.02 2.15 2bnjA1 PRO 200 HG2 0.13 0.02 -0.11 -0.04 2.03 2.03 2bnjA1 PRO 200 HG3 0.05 0.05 0.02 -0.04 2.03 2.11 2bnjA1 PRO 200 HD2 0.06 -0.06 0.03 -0.04 3.68 3.66 2bnjA1 PRO 200 HD3 0.02 0.35 0.25 -0.04 3.65 4.23 2bnjA1 ILE 201 H -0.15 0.54 0.05 -0.55 8.25 8.15 2bnjA1 ILE 201 HA -0.29 0.10 0.83 -0.75 4.18 4.06 2bnjA1 ILE 201 HB -0.19 0.08 0.12 -0.04 1.89 1.85 2bnjA1 ILE 201 HG12 -1.99 -0.04 -0.19 -0.04 1.49 -0.76 2bnjA1 ILE 201 HG13 -0.62 0.02 -0.31 -0.04 1.21 0.25 2bnjA1 ILE 201 HG23 -0.22 -0.04 -0.10 -0.04 0.93 0.53 2bnjA1 ILE 201 HD13 -0.36 -0.02 -0.06 -0.04 0.88 0.40 2bnjA1 ASP 202 H -0.00 0.46 0.35 -0.55 8.40 8.66 2bnjA1 ASP 202 HA -0.06 0.17 0.62 -0.75 4.63 4.62 2bnjA1 ASP 202 HB2 0.01 -0.13 0.10 -0.04 2.71 2.65 2bnjA1 ASP 202 HB3 -0.02 0.02 0.09 -0.04 2.70 2.76 2bnjA1 GLY 203 H -0.23 0.31 0.16 -0.55 8.43 8.12 2bnjA1 GLY 203 HA2 -0.41 0.53 0.90 -0.51 4.01 4.52 2bnjA1 GLY 203 HA3 -1.53 -0.07 0.03 -0.51 4.01 1.93 2bnjA1 ILE 204 H -0.15 0.48 0.25 -0.55 8.25 8.28 2bnjA1 ILE 204 HA 0.05 0.20 0.96 -0.75 4.18 4.64 2bnjA1 ILE 204 HB -0.00 0.01 0.12 -0.04 1.89 1.99 2bnjA1 ILE 204 HG12 0.02 -0.02 0.01 -0.04 1.49 1.46 2bnjA1 ILE 204 HG13 -0.04 0.04 -0.12 -0.04 1.21 1.05 2bnjA1 ILE 204 HG23 0.03 -0.03 -0.15 -0.04 0.93 0.74 2bnjA1 ILE 204 HD13 -0.01 0.04 -0.03 -0.04 0.88 0.83 2bnjA1 GLY 205 H 0.24 0.78 0.29 -0.55 8.43 9.19 2bnjA1 GLY 205 HA2 0.23 0.23 0.82 -0.51 4.01 4.78 2bnjA1 GLY 205 HA3 0.21 -0.06 0.23 -0.51 4.01 3.88 2bnjA1 SER 206 H 0.05 0.80 0.30 -0.55 8.46 9.06 2bnjA1 SER 206 HA 0.02 0.20 0.99 -0.75 4.49 4.94 2bnjA1 SER 206 HB2 0.01 0.11 -0.01 -0.04 3.95 4.02 2bnjA1 SER 206 HB3 -0.01 0.05 0.16 -0.04 3.93 4.09 2bnjA1 GLN 207 H -0.00 0.74 0.25 -0.55 8.47 8.92 2bnjA1 GLN 207 HA -0.22 0.01 0.20 -0.75 4.36 3.59 2bnjA1 GLN 207 HB2 0.06 -0.18 0.07 -0.04 2.15 2.05 2bnjA1 GLN 207 HB3 -0.31 0.08 -0.09 -0.04 2.02 1.66 2bnjA1 GLN 207 HG2 -0.20 0.07 -0.18 -0.04 2.40 2.05 2bnjA1 GLN 207 HG3 -0.00 0.08 -0.28 -0.04 2.39 2.15 2bnjA1 GLN 207 HE21 0.06 0.02 -0.11 -0.04 6.97 6.90 2bnjA1 GLN 207 HE22 -0.03 0.03 -0.25 -0.04 7.69 7.39 2bnjA1 THR 208 H -0.03 -0.04 -0.08 -0.55 8.28 7.58 2bnjA1 THR 208 HA -0.04 -0.04 0.19 -0.75 4.39 3.74 2bnjA1 THR 208 HB -0.10 0.10 0.10 -0.04 4.32 4.39 2bnjA1 THR 208 HG23 -0.06 0.00 0.02 -0.04 1.22 1.14 2bnjA1 HIS 209 H 0.05 -0.08 -0.09 -0.55 8.41 7.73 2bnjA1 HIS 209 HA 0.10 0.20 0.78 -0.75 4.63 4.96 2bnjA1 HIS 209 HB2 0.11 -0.15 0.16 -0.04 3.26 3.34 2bnjA1 HIS 209 HB3 0.19 0.04 0.01 -0.04 3.20 3.40 2bnjA1 HIS 209 HD2 -0.09 -0.14 -0.06 -0.04 6.97 6.63 2bnjA1 HIS 209 HE1 -0.58 -0.02 -0.03 -0.04 7.75 7.08 2bnjA1 LEU 210 H 0.07 0.77 0.29 -0.55 8.37 8.96 2bnjA1 LEU 210 HA 0.03 0.07 0.66 -0.75 4.35 4.35 2bnjA1 LEU 210 HB2 -0.05 0.03 0.13 -0.04 1.64 1.70 2bnjA1 LEU 210 HB3 -0.03 0.03 0.03 -0.04 1.64 1.63 2bnjA1 LEU 210 HG -0.05 0.23 -0.17 -0.04 1.64 1.61 2bnjA1 LEU 210 HD13 -0.08 -0.03 -0.20 -0.04 0.93 0.59 2bnjA1 LEU 210 HD23 -0.02 -0.01 -0.26 -0.04 0.89 0.56 2bnjA1 SER 211 H -0.00 0.14 0.19 -0.55 8.46 8.24 2bnjA1 SER 211 HA -0.01 0.10 0.86 -0.75 4.49 4.69 2bnjA1 SER 211 HB2 -0.01 0.01 0.17 -0.04 3.95 4.09 2bnjA1 SER 211 HB3 -0.01 0.04 0.11 -0.04 3.93 4.03 2bnjA1 ALA 212 H -0.01 0.16 0.16 -0.55 8.40 8.17 2bnjA1 ALA 212 HA -0.00 -0.02 0.33 -0.75 4.34 3.89 2bnjA1 ALA 212 HB3 0.00 0.06 0.11 -0.04 1.41 1.54 2bnjA1 GLY 213 H -0.01 0.06 0.22 -0.55 8.43 8.16 2bnjA1 GLY 213 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.86 2bnjA1 GLY 213 HA3 -0.00 0.22 0.51 -0.51 4.01 4.23 2bnjA1 GLN 214 H -0.02 0.45 -0.19 -0.55 8.47 8.16 2bnjA1 GLN 214 HA -0.02 0.15 0.54 -0.75 4.36 4.28 2bnjA1 GLN 214 HB2 -0.03 0.08 0.10 -0.04 2.15 2.26 2bnjA1 GLN 214 HB3 -0.03 -0.04 0.08 -0.04 2.02 1.99 2bnjA1 GLN 214 HG2 -0.03 0.04 -0.05 -0.04 2.40 2.32 2bnjA1 GLN 214 HG3 -0.02 0.13 -0.16 -0.04 2.39 2.30 2bnjA1 GLN 214 HE21 -0.04 0.01 0.02 -0.04 6.97 6.92 2bnjA1 GLN 214 HE22 -0.04 0.06 -0.02 -0.04 7.69 7.66 2bnjA1 GLY 215 H -0.03 -0.01 -0.23 -0.55 8.43 7.61 2bnjA1 GLY 215 HA2 -0.04 0.10 0.37 -0.51 4.01 3.92 2bnjA1 GLY 215 HA3 -0.03 0.09 0.34 -0.51 4.01 3.90 2bnjA1 ALA 216 H -0.01 0.15 -0.25 -0.55 8.40 7.74 2bnjA1 ALA 216 HA -0.00 0.10 0.29 -0.75 4.34 3.96 2bnjA1 ALA 216 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2bnjA1 GLY 217 H -0.01 0.17 -0.25 -0.55 8.43 7.78 2bnjA1 GLY 217 HA2 -0.01 0.02 0.41 -0.51 4.01 3.92 2bnjA1 GLY 217 HA3 -0.01 0.03 0.37 -0.51 4.01 3.89 2bnjA1 VAL 218 H -0.02 0.35 -0.27 -0.55 8.24 7.75 2bnjA1 VAL 218 HA -0.02 -0.02 0.52 -0.75 4.13 3.86 2bnjA1 VAL 218 HB -0.02 0.18 0.06 -0.04 2.12 2.30 2bnjA1 VAL 218 HG13 -0.02 -0.00 0.00 -0.04 0.97 0.90 2bnjA1 VAL 218 HG23 -0.03 -0.01 0.08 -0.04 0.95 0.94 2bnjA1 LEU 219 H -0.01 0.40 -0.26 -0.55 8.37 7.95 2bnjA1 LEU 219 HA -0.01 0.08 0.44 -0.75 4.35 4.11 2bnjA1 LEU 219 HB2 -0.00 0.09 0.12 -0.04 1.64 1.81 2bnjA1 LEU 219 HB3 -0.00 0.01 0.01 -0.04 1.64 1.62 2bnjA1 LEU 219 HG -0.00 -0.02 0.06 -0.04 1.64 1.63 2bnjA1 LEU 219 HD13 0.00 -0.02 0.03 -0.04 0.93 0.91 2bnjA1 LEU 219 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 2bnjA1 GLN 220 H -0.01 0.23 -0.23 -0.55 8.47 7.93 2bnjA1 GLN 220 HA -0.01 0.24 0.86 -0.75 4.36 4.70 2bnjA1 GLN 220 HB2 -0.00 -0.05 0.11 -0.04 2.15 2.17 2bnjA1 GLN 220 HB3 -0.00 -0.02 0.03 -0.04 2.02 1.98 2bnjA1 GLN 220 HG2 -0.00 -0.02 -0.00 -0.04 2.40 2.33 2bnjA1 GLN 220 HG3 -0.00 0.10 -0.06 -0.04 2.39 2.38 2bnjA1 GLN 220 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.89 2bnjA1 GLN 220 HE22 -0.00 0.06 -0.09 -0.04 7.69 7.61 2bnjA1 ALA 221 H -0.01 0.44 0.06 -0.55 8.40 8.35 2bnjA1 ALA 221 HA -0.01 0.00 0.29 -0.75 4.34 3.87 2bnjA1 ALA 221 HB3 -0.01 -0.01 -0.29 -0.04 1.41 1.06 2bnjA1 LEU 222 H -0.01 0.59 -0.10 -0.55 8.37 8.30 2bnjA1 LEU 222 HA -0.01 -0.03 0.31 -0.75 4.35 3.87 2bnjA1 LEU 222 HB2 -0.01 -0.07 0.05 -0.04 1.64 1.57 2bnjA1 LEU 222 HB3 -0.01 0.18 -0.01 -0.04 1.64 1.76 2bnjA1 LEU 222 HG -0.01 0.01 -0.19 -0.04 1.64 1.41 2bnjA1 LEU 222 HD13 -0.00 -0.04 -0.08 -0.04 0.93 0.76 2bnjA1 LEU 222 HD23 -0.02 0.05 -0.27 -0.04 0.89 0.61 2bnjA1 PRO 223 HA -0.01 0.05 0.50 -0.51 4.44 4.47 2bnjA1 PRO 223 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 2bnjA1 PRO 223 HB3 -0.01 0.03 0.05 -0.04 2.02 2.06 2bnjA1 PRO 223 HG2 -0.01 0.15 0.13 -0.04 2.03 2.26 2bnjA1 PRO 223 HG3 -0.01 0.08 0.02 -0.04 2.03 2.07 2bnjA1 PRO 223 HD2 -0.01 -0.08 -0.55 -0.04 3.68 3.00 2bnjA1 PRO 223 HD3 -0.01 0.13 -0.02 -0.04 3.65 3.71 2bnjA1 LEU 224 H -0.01 0.36 -0.43 -0.55 8.37 7.74 2bnjA1 LEU 224 HA -0.02 0.03 0.40 -0.75 4.35 4.02 2bnjA1 LEU 224 HB2 -0.01 0.02 0.09 -0.04 1.64 1.70 2bnjA1 LEU 224 HB3 -0.01 0.11 0.14 -0.04 1.64 1.83 2bnjA1 LEU 224 HG -0.03 0.01 -0.27 -0.04 1.64 1.31 2bnjA1 LEU 224 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.87 2bnjA1 LEU 224 HD23 -0.01 -0.05 -0.05 -0.04 0.89 0.74 2bnjA1 LEU 225 H -0.02 0.61 -0.02 -0.55 8.37 8.40 2bnjA1 LEU 225 HA -0.03 -0.02 0.44 -0.75 4.35 3.98 2bnjA1 LEU 225 HB2 -0.01 0.13 0.12 -0.04 1.64 1.84 2bnjA1 LEU 225 HB3 -0.01 -0.06 -0.02 -0.04 1.64 1.51 2bnjA1 LEU 225 HG -0.02 0.18 0.01 -0.04 1.64 1.77 2bnjA1 LEU 225 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 2bnjA1 LEU 225 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.76 2bnjA1 ALA 226 H -0.01 0.54 -0.26 -0.55 8.40 8.12 2bnjA1 ALA 226 HA -0.02 0.02 0.33 -0.75 4.34 3.92 2bnjA1 ALA 226 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 2bnjA1 SER 227 H -0.02 0.40 -0.40 -0.55 8.46 7.89 2bnjA1 SER 227 HA -0.02 0.03 0.46 -0.75 4.49 4.22 2bnjA1 SER 227 HB2 -0.02 -0.09 0.12 -0.04 3.95 3.93 2bnjA1 SER 227 HB3 -0.02 0.05 0.14 -0.04 3.93 4.06 2bnjA1 ALA 228 H -0.02 0.45 -0.43 -0.55 8.40 7.85 2bnjA1 ALA 228 HA -0.03 0.03 0.55 -0.75 4.34 4.14 2bnjA1 ALA 228 HB3 -0.02 -0.04 0.10 -0.04 1.41 1.41 2bnjA1 GLY 229 H -0.02 0.46 -0.31 -0.55 8.43 8.01 2bnjA1 GLY 229 HA2 -0.02 0.05 0.23 -0.51 4.01 3.75 2bnjA1 GLY 229 HA3 -0.02 0.04 0.35 -0.51 4.01 3.88 2bnjA1 THR 230 H -0.03 -0.05 -0.26 -0.55 8.28 7.39 2bnjA1 THR 230 HA -0.04 0.17 0.59 -0.75 4.39 4.36 2bnjA1 THR 230 HB -0.11 0.21 -0.28 -0.04 4.32 4.09 2bnjA1 THR 230 HG23 -0.06 -0.00 -0.23 -0.04 1.22 0.89 2bnjA1 PRO 231 HA -0.01 0.03 0.53 -0.51 4.44 4.48 2bnjA1 PRO 231 HB2 -0.01 0.02 0.08 -0.04 2.28 2.32 2bnjA1 PRO 231 HB3 0.00 -0.03 0.14 -0.04 2.02 2.09 2bnjA1 PRO 231 HG2 -0.02 -0.06 0.20 -0.04 2.03 2.12 2bnjA1 PRO 231 HG3 -0.01 -0.00 0.14 -0.04 2.03 2.12 2bnjA1 PRO 231 HD2 -0.06 0.09 0.39 -0.04 3.68 4.06 2bnjA1 PRO 231 HD3 -0.03 0.16 0.26 -0.04 3.65 4.00 2bnjA1 GLU 232 H -0.09 0.47 -0.02 -0.55 8.60 8.41 2bnjA1 GLU 232 HA 0.01 0.39 1.03 -0.75 4.29 4.96 2bnjA1 GLU 232 HB2 -0.12 -0.10 -0.07 -0.04 2.09 1.76 2bnjA1 GLU 232 HB3 0.13 -0.03 -0.01 -0.04 1.99 2.03 2bnjA1 GLU 232 HG2 0.06 0.17 -0.11 -0.04 2.34 2.41 2bnjA1 GLU 232 HG3 0.03 -0.05 -0.26 -0.04 2.34 2.02 2bnjA1 VAL 233 H 0.03 0.72 0.23 -0.55 8.24 8.66 2bnjA1 VAL 233 HA 0.03 0.14 0.53 -0.75 4.13 4.09 2bnjA1 VAL 233 HB 0.03 -0.05 0.12 -0.04 2.12 2.18 2bnjA1 VAL 233 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.71 2bnjA1 VAL 233 HG23 0.01 -0.01 -0.26 -0.04 0.95 0.65 2bnjA1 ALA 234 H 0.17 0.45 0.32 -0.55 8.40 8.79 2bnjA1 ALA 234 HA 0.04 0.15 0.68 -0.75 4.34 4.45 2bnjA1 ALA 234 HB3 0.15 0.03 -0.19 -0.04 1.41 1.36 2bnjA1 ILE 235 H -0.04 0.54 0.28 -0.55 8.25 8.47 2bnjA1 ILE 235 HA -0.03 0.17 0.84 -0.75 4.18 4.40 2bnjA1 ILE 235 HB -0.10 -0.01 0.27 -0.04 1.89 2.02 2bnjA1 ILE 235 HG12 -0.05 0.05 0.01 -0.04 1.49 1.46 2bnjA1 ILE 235 HG13 -0.06 0.05 -0.00 -0.04 1.21 1.16 2bnjA1 ILE 235 HG23 -0.06 -0.02 -0.04 -0.04 0.93 0.78 2bnjA1 ILE 235 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 2bnjA1 THR 236 H -0.07 0.45 0.04 -0.55 8.28 8.16 2bnjA1 THR 236 HA -0.01 0.21 0.57 -0.75 4.39 4.40 2bnjA1 THR 236 HB -0.13 0.01 -0.19 -0.04 4.32 3.97 2bnjA1 THR 236 HG23 -0.06 0.04 -0.31 -0.04 1.22 0.84 2bnjA1 GLU 237 H -0.19 0.32 0.10 -0.55 8.60 8.28 2bnjA1 GLU 237 HA 0.10 0.14 0.57 -0.75 4.29 4.34 2bnjA1 GLU 237 HB2 -0.99 -0.12 0.01 -0.04 2.09 0.95 2bnjA1 GLU 237 HB3 -1.34 -0.04 0.04 -0.04 1.99 0.61 2bnjA1 GLU 237 HG2 -1.02 0.22 -0.35 -0.04 2.34 1.15 2bnjA1 GLU 237 HG3 -0.48 -0.16 -0.55 -0.04 2.34 1.10 2bnjA1 LEU 238 H 0.01 0.54 0.11 -0.55 8.37 8.49 2bnjA1 LEU 238 HA -0.08 0.27 0.47 -0.75 4.35 4.26 2bnjA1 LEU 238 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 2bnjA1 LEU 238 HB3 0.15 -0.02 0.09 -0.04 1.64 1.83 2bnjA1 LEU 238 HG 0.11 -0.06 -0.29 -0.04 1.64 1.36 2bnjA1 LEU 238 HD13 -0.17 0.02 0.02 -0.04 0.93 0.76 2bnjA1 LEU 238 HD23 0.18 -0.01 -0.08 -0.04 0.89 0.94 2bnjA1 ASP 239 H 0.05 0.50 0.50 -0.55 8.40 8.91 2bnjA1 ASP 239 HA 0.26 0.16 0.26 -0.75 4.63 4.56 2bnjA1 ASP 239 HB2 0.31 -0.05 0.04 -0.04 2.71 2.97 2bnjA1 ASP 239 HB3 0.41 0.07 0.15 -0.04 2.70 3.28 2bnjA1 VAL 240 H 0.15 0.62 0.21 -0.55 8.24 8.67 2bnjA1 VAL 240 HA -0.01 0.25 0.96 -0.75 4.13 4.57 2bnjA1 VAL 240 HB -0.12 -0.03 0.03 -0.04 2.12 1.96 2bnjA1 VAL 240 HG13 -0.05 0.02 -0.23 -0.04 0.97 0.66 2bnjA1 VAL 240 HG23 -0.52 0.00 -0.31 -0.04 0.95 0.08 2bnjA1 ALA 241 H 0.02 0.57 0.22 -0.55 8.40 8.66 2bnjA1 ALA 241 HA 0.02 0.13 0.45 -0.75 4.34 4.19 2bnjA1 ALA 241 HB3 -0.01 -0.04 0.21 -0.04 1.41 1.53 2bnjA1 GLY 242 H 0.04 0.76 0.25 -0.55 8.43 8.93 2bnjA1 GLY 242 HA2 0.04 0.08 0.39 -0.51 4.01 4.01 2bnjA1 GLY 242 HA3 0.04 -0.03 0.56 -0.51 4.01 4.06 2bnjA1 ALA 243 H 0.11 0.53 -0.53 -0.55 8.40 7.96 2bnjA1 ALA 243 HA 0.35 -0.00 0.20 -0.75 4.34 4.13 2bnjA1 ALA 243 HB3 0.17 0.00 -0.01 -0.04 1.41 1.53 2bnjA1 SER 244 H 0.10 0.03 -0.23 -0.55 8.46 7.81 2bnjA1 SER 244 HA 0.08 0.00 0.35 -0.75 4.49 4.17 2bnjA1 SER 244 HB2 0.05 0.00 0.11 -0.04 3.95 4.07 2bnjA1 SER 244 HB3 0.05 0.00 0.08 -0.04 3.93 4.02 2bnjA1 PRO 245 HA 0.11 0.10 0.55 -0.51 4.44 4.69 2bnjA1 PRO 245 HB2 0.04 0.03 0.01 -0.04 2.28 2.32 2bnjA1 PRO 245 HB3 0.03 0.12 0.03 -0.04 2.02 2.16 2bnjA1 PRO 245 HG2 0.02 0.10 0.03 -0.04 2.03 2.14 2bnjA1 PRO 245 HG3 0.02 -0.00 -0.22 -0.04 2.03 1.79 2bnjA1 PRO 245 HD2 0.04 0.09 0.23 -0.04 3.68 4.00 2bnjA1 PRO 245 HD3 0.05 0.30 0.23 -0.04 3.65 4.20 2bnjA1 THR 246 H 0.05 0.09 -0.26 -0.55 8.28 7.62 2bnjA1 THR 246 HA 0.04 0.18 0.30 -0.75 4.39 4.16 2bnjA1 THR 246 HB 0.03 -0.10 0.04 -0.04 4.32 4.25 2bnjA1 THR 246 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 2bnjA1 ASP 247 H 0.05 0.06 -0.21 -0.55 8.40 7.75 2bnjA1 ASP 247 HA -0.01 -0.02 0.42 -0.75 4.63 4.27 2bnjA1 ASP 247 HB2 -0.01 0.12 0.07 -0.04 2.71 2.85 2bnjA1 ASP 247 HB3 -0.10 0.08 -0.06 -0.04 2.70 2.57 2bnjA1 TYR 248 H 0.19 0.43 -0.21 -0.55 8.29 8.14 2bnjA1 TYR 248 HA 0.06 0.03 0.36 -0.75 4.56 4.25 2bnjA1 TYR 248 HB2 0.04 0.05 0.06 -0.04 3.06 3.17 2bnjA1 TYR 248 HB3 0.06 0.09 -0.08 -0.04 2.98 3.01 2bnjA1 TYR 248 HD2 0.10 0.04 -0.19 -0.04 7.15 7.06 2bnjA1 TYR 248 HE2 0.14 0.05 -0.14 -0.04 6.85 6.86 2bnjA1 VAL 249 H 0.13 0.66 -0.11 -0.55 8.24 8.37 2bnjA1 VAL 249 HA 0.09 0.07 0.37 -0.75 4.13 3.90 2bnjA1 VAL 249 HB 0.05 0.02 0.08 -0.04 2.12 2.24 2bnjA1 VAL 249 HG13 0.03 0.01 -0.11 -0.04 0.97 0.86 2bnjA1 VAL 249 HG23 0.04 0.02 -0.08 -0.04 0.95 0.89 2bnjA1 ASN 250 H 0.04 0.36 -0.33 -0.55 8.53 8.05 2bnjA1 ASN 250 HA 0.02 0.07 0.33 -0.75 4.76 4.42 2bnjA1 ASN 250 HB2 0.01 0.00 0.06 -0.04 2.88 2.90 2bnjA1 ASN 250 HB3 -0.00 0.12 -0.30 -0.04 2.79 2.56 2bnjA1 ASN 250 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.94 2bnjA1 ASN 250 HD22 0.00 -0.23 -0.16 -0.04 7.74 7.31 2bnjA1 VAL 251 H 0.02 0.38 -0.19 -0.55 8.24 7.90 2bnjA1 VAL 251 HA -0.01 0.01 0.37 -0.75 4.13 3.75 2bnjA1 VAL 251 HB 0.01 0.09 0.13 -0.04 2.12 2.30 2bnjA1 VAL 251 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.82 2bnjA1 VAL 251 HG23 -0.07 0.02 0.05 -0.04 0.95 0.91 2bnjA1 VAL 252 H 0.08 0.53 -0.11 -0.55 8.24 8.18 2bnjA1 VAL 252 HA 0.02 0.00 0.41 -0.75 4.13 3.81 2bnjA1 VAL 252 HB 0.09 0.06 0.13 -0.04 2.12 2.35 2bnjA1 VAL 252 HG13 0.08 0.02 -0.13 -0.04 0.97 0.90 2bnjA1 VAL 252 HG23 0.22 0.01 0.00 -0.04 0.95 1.14 2bnjA1 ASN 253 H 0.03 0.68 -0.11 -0.55 8.53 8.58 2bnjA1 ASN 253 HA 0.01 0.07 0.39 -0.75 4.76 4.47 2bnjA1 ASN 253 HB2 0.01 0.03 0.13 -0.04 2.88 3.00 2bnjA1 ASN 253 HB3 0.01 -0.03 0.01 -0.04 2.79 2.73 2bnjA1 ASN 253 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 2bnjA1 ASN 253 HD22 0.01 -0.08 -0.07 -0.04 7.74 7.56 2bnjA1 ALA 254 H 0.00 0.44 -0.31 -0.55 8.40 7.99 2bnjA1 ALA 254 HA -0.01 0.03 0.34 -0.75 4.34 3.96 2bnjA1 ALA 254 HB3 -0.01 0.00 -0.05 -0.04 1.41 1.31 2bnjA1 CYS 255 H -0.02 0.40 -0.19 -0.55 8.50 8.15 2bnjA1 CYS 255 HA -0.03 -0.03 0.37 -0.75 4.58 4.13 2bnjA1 CYS 255 HB2 -0.06 -0.13 0.06 -0.04 2.97 2.80 2bnjA1 CYS 255 HB3 -0.05 0.12 0.11 -0.04 2.97 3.11 2bnjA1 LEU 256 H -0.01 0.49 -0.09 -0.55 8.37 8.21 2bnjA1 LEU 256 HA -0.01 0.09 0.30 -0.75 4.35 3.97 2bnjA1 LEU 256 HB2 0.00 0.01 0.13 -0.04 1.64 1.74 2bnjA1 LEU 256 HB3 0.00 -0.01 0.02 -0.04 1.64 1.61 2bnjA1 LEU 256 HG 0.01 0.09 -0.01 -0.04 1.64 1.69 2bnjA1 LEU 256 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 2bnjA1 LEU 256 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2bnjA1 ASN 257 H -0.01 0.40 -0.41 -0.55 8.53 7.97 2bnjA1 ASN 257 HA -0.00 0.02 0.39 -0.75 4.76 4.41 2bnjA1 ASN 257 HB2 -0.01 0.11 0.12 -0.04 2.88 3.06 2bnjA1 ASN 257 HB3 -0.00 -0.12 0.09 -0.04 2.79 2.71 2bnjA1 ASN 257 HD21 0.00 -0.12 -0.05 -0.04 7.03 6.83 2bnjA1 ASN 257 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.64 2bnjA1 VAL 258 H -0.01 0.50 -0.39 -0.55 8.24 7.79 2bnjA1 VAL 258 HA -0.01 0.03 0.86 -0.75 4.13 4.26 2bnjA1 VAL 258 HB -0.01 0.07 0.14 -0.04 2.12 2.27 2bnjA1 VAL 258 HG13 -0.01 -0.07 -0.15 -0.04 0.97 0.70 2bnjA1 VAL 258 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.72 2bnjA1 SER 259 H -0.01 0.12 0.14 -0.55 8.46 8.17 2bnjA1 SER 259 HA -0.01 0.19 0.25 -0.75 4.49 4.17 2bnjA1 SER 259 HB2 -0.00 0.00 0.12 -0.04 3.95 4.03 2bnjA1 SER 259 HB3 -0.00 -0.06 0.10 -0.04 3.93 3.93 2bnjA1 SER 260 H -0.01 -0.03 -0.20 -0.55 8.46 7.68 2bnjA1 SER 260 HA 0.00 0.23 0.61 -0.75 4.49 4.58 2bnjA1 SER 260 HB2 -0.01 0.12 -0.01 -0.04 3.95 4.02 2bnjA1 SER 260 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 2bnjA1 CYS 261 H -0.01 0.47 -0.43 -0.55 8.50 7.98 2bnjA1 CYS 261 HA 0.01 0.14 0.77 -0.75 4.58 4.74 2bnjA1 CYS 261 HB2 -0.02 -0.15 0.04 -0.04 2.97 2.81 2bnjA1 CYS 261 HB3 -0.03 0.44 0.26 -0.04 2.97 3.60 2bnjA1 VAL 262 H 0.02 0.42 0.39 -0.55 8.24 8.52 2bnjA1 VAL 262 HA -0.04 0.24 0.55 -0.75 4.13 4.12 2bnjA1 VAL 262 HB 0.06 -0.09 0.09 -0.04 2.12 2.14 2bnjA1 VAL 262 HG13 0.07 0.06 0.04 -0.04 0.97 1.10 2bnjA1 VAL 262 HG23 0.17 0.02 -0.04 -0.04 0.95 1.06 2bnjA1 GLY 263 H -0.18 0.16 0.06 -0.55 8.43 7.92 2bnjA1 GLY 263 HA2 -0.40 0.12 0.33 -0.51 4.01 3.55 2bnjA1 GLY 263 HA3 -1.19 0.12 0.57 -0.51 4.01 2.99 2bnjA1 ILE 264 H -0.50 0.50 0.27 -0.55 8.25 7.97 2bnjA1 ILE 264 HA -0.17 0.22 0.96 -0.75 4.18 4.43 2bnjA1 ILE 264 HB -1.20 -0.00 0.09 -0.04 1.89 0.74 2bnjA1 ILE 264 HG12 -0.20 -0.02 -0.10 -0.04 1.49 1.13 2bnjA1 ILE 264 HG13 -0.30 -0.03 -0.43 -0.04 1.21 0.41 2bnjA1 ILE 264 HG23 -0.32 -0.03 -0.21 -0.04 0.93 0.33 2bnjA1 ILE 264 HD13 -0.19 0.01 -0.07 -0.04 0.88 0.59 2bnjA1 THR 265 H 0.00 0.60 0.14 -0.55 8.28 8.47 2bnjA1 THR 265 HA 0.15 0.18 0.65 -0.75 4.39 4.61 2bnjA1 THR 265 HB 0.10 0.14 -0.07 -0.04 4.32 4.46 2bnjA1 THR 265 HG23 0.10 -0.03 -0.46 -0.04 1.22 0.79 2bnjA1 VAL 266 H 0.19 0.68 0.25 -0.55 8.24 8.80 2bnjA1 VAL 266 HA 0.25 0.19 0.80 -0.75 4.13 4.62 2bnjA1 VAL 266 HB 0.28 0.07 0.17 -0.04 2.12 2.60 2bnjA1 VAL 266 HG13 0.30 0.04 -0.05 -0.04 0.97 1.22 2bnjA1 VAL 266 HG23 0.52 -0.02 -0.09 -0.04 0.95 1.32 2bnjA1 TRP 267 H 0.39 0.65 -0.01 -0.55 7.97 8.45 2bnjA1 TRP 267 HA -0.04 0.03 0.27 -0.75 4.62 4.12 2bnjA1 TRP 267 HB2 0.05 0.11 -0.23 -0.04 3.23 3.13 2bnjA1 TRP 267 HB3 0.22 -0.07 0.07 -0.04 3.23 3.40 2bnjA1 TRP 267 HD1 -0.41 -0.12 0.02 -0.04 7.22 6.67 2bnjA1 TRP 267 HE1 -0.62 -0.01 -0.02 -0.04 10.20 9.51 2bnjA1 TRP 267 HE3 -0.15 0.05 -0.17 -0.04 7.59 7.28 2bnjA1 TRP 267 HZ2 -0.27 0.10 -0.00 -0.04 7.44 7.23 2bnjA1 TRP 267 HZ3 -0.34 0.09 -0.15 -0.04 7.13 6.70 2bnjA1 TRP 267 HH2 -0.76 0.08 -0.15 -0.04 7.19 6.31 2bnjA1 GLY 268 H -0.11 0.43 0.14 -0.55 8.43 8.35 2bnjA1 GLY 268 HA2 -0.22 0.19 0.31 -0.51 4.01 3.77 2bnjA1 GLY 268 HA3 -0.05 0.11 0.69 -0.51 4.01 4.25 2bnjA1 VAL 269 H -0.06 0.07 0.06 -0.55 8.24 7.77 2bnjA1 VAL 269 HA 0.02 0.23 0.78 -0.75 4.13 4.40 2bnjA1 VAL 269 HB -0.03 -0.10 0.14 -0.04 2.12 2.09 2bnjA1 VAL 269 HG13 -0.17 0.01 -0.17 -0.04 0.97 0.61 2bnjA1 VAL 269 HG23 -0.17 0.04 -0.08 -0.04 0.95 0.70 2bnjA1 ALA 270 H 0.01 0.08 0.08 -0.55 8.40 8.03 2bnjA1 ALA 270 HA 0.07 0.30 0.79 -0.75 4.34 4.75 2bnjA1 ALA 270 HB3 -0.29 0.03 -0.08 -0.04 1.41 1.03 2bnjA1 ASP 271 H 0.01 0.66 0.17 -0.55 8.40 8.69 2bnjA1 ASP 271 HA 0.06 -0.04 0.22 -0.75 4.63 4.11 2bnjA1 ASP 271 HB2 -0.02 -0.08 0.13 -0.04 2.71 2.70 2bnjA1 ASP 271 HB3 0.01 0.06 -0.01 -0.04 2.70 2.72 2bnjA1 PRO 272 HA -0.01 0.08 0.40 -0.51 4.44 4.40 2bnjA1 PRO 272 HB2 -0.03 0.07 -0.05 -0.04 2.28 2.23 2bnjA1 PRO 272 HB3 -0.04 0.02 0.10 -0.04 2.02 2.05 2bnjA1 PRO 272 HG2 -0.15 0.05 -0.09 -0.04 2.03 1.80 2bnjA1 PRO 272 HG3 -0.16 0.07 0.05 -0.04 2.03 1.94 2bnjA1 PRO 272 HD2 -0.15 0.00 -0.46 -0.04 3.68 3.03 2bnjA1 PRO 272 HD3 -0.09 0.02 0.01 -0.04 3.65 3.55 2bnjA1 ASP 273 H -0.01 0.48 -0.41 -0.55 8.40 7.91 2bnjA1 ASP 273 HA 0.02 0.15 0.61 -0.75 4.63 4.66 2bnjA1 ASP 273 HB2 -0.00 0.03 0.06 -0.04 2.71 2.76 2bnjA1 ASP 273 HB3 -0.00 -0.06 0.11 -0.04 2.70 2.71 2bnjA1 SER 274 H 0.07 0.43 -0.23 -0.55 8.46 8.18 2bnjA1 SER 274 HA 0.21 0.13 0.48 -0.75 4.49 4.56 2bnjA1 SER 274 HB2 0.17 0.03 -0.08 -0.04 3.95 4.02 2bnjA1 SER 274 HB3 0.10 0.09 -0.10 -0.04 3.93 3.99 2bnjA1 TRP 275 H 0.65 0.23 0.14 -0.55 7.97 8.44 2bnjA1 TRP 275 HA 0.06 0.14 0.51 -0.75 4.62 4.58 2bnjA1 TRP 275 HB2 0.10 0.01 0.11 -0.04 3.23 3.41 2bnjA1 TRP 275 HB3 0.18 0.05 0.12 -0.04 3.23 3.54 2bnjA1 TRP 275 HD1 0.28 -0.04 0.06 -0.04 7.22 7.48 2bnjA1 TRP 275 HE1 0.08 0.03 -0.05 -0.04 10.20 10.21 2bnjA1 TRP 275 HE3 0.04 0.02 -0.02 -0.04 7.59 7.58 2bnjA1 TRP 275 HZ2 -1.13 -0.03 -0.05 -0.04 7.44 6.19 2bnjA1 TRP 275 HZ3 -0.06 -0.00 -0.03 -0.04 7.13 6.99 2bnjA1 TRP 275 HH2 -0.35 -0.03 -0.04 -0.04 7.19 6.72 2bnjA1 ARG 276 H 0.05 0.05 -0.50 -0.55 8.46 7.51 2bnjA1 ARG 276 HA -0.27 0.21 0.71 -0.75 4.34 4.24 2bnjA1 ARG 276 HB2 -0.27 0.00 -0.01 -0.04 1.90 1.58 2bnjA1 ARG 276 HB3 -0.27 -0.05 0.11 -0.04 1.80 1.56 2bnjA1 ARG 276 HG2 -0.80 0.07 -0.06 -0.04 1.67 0.83 2bnjA1 ARG 276 HG3 -2.03 -0.03 -0.37 -0.04 1.67 -0.80 2bnjA1 ARG 276 HD2 -0.49 0.00 -0.10 -0.04 3.22 2.59 2bnjA1 ARG 276 HD3 -0.36 -0.02 -0.07 -0.04 3.22 2.72 2bnjA1 ALA 277 H 0.00 0.47 -0.31 -0.55 8.40 8.02 2bnjA1 ALA 277 HA 0.03 0.08 0.27 -0.75 4.34 3.97 2bnjA1 ALA 277 HB3 0.02 0.04 0.05 -0.04 1.41 1.47 2bnjA1 SER 278 H -0.03 0.12 -0.24 -0.55 8.46 7.76 2bnjA1 SER 278 HA -0.01 0.09 0.39 -0.75 4.49 4.20 2bnjA1 SER 278 HB2 -0.02 0.03 0.09 -0.04 3.95 4.00 2bnjA1 SER 278 HB3 -0.03 0.02 0.07 -0.04 3.93 3.95 2bnjA1 THR 279 H -0.04 0.46 -0.34 -0.55 8.28 7.81 2bnjA1 THR 279 HA -0.01 0.16 0.74 -0.75 4.39 4.53 2bnjA1 THR 279 HB -0.02 -0.18 0.20 -0.04 4.32 4.29 2bnjA1 THR 279 HG23 -0.07 -0.00 -0.02 -0.04 1.22 1.08 2bnjA1 THR 280 H 0.01 0.57 -0.33 -0.55 8.28 7.98 2bnjA1 THR 280 HA 0.04 0.02 0.33 -0.75 4.39 4.02 2bnjA1 THR 280 HB 0.03 -0.06 0.13 -0.04 4.32 4.38 2bnjA1 THR 280 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 2bnjA1 PRO 281 HA 0.15 0.32 0.44 -0.51 4.44 4.83 2bnjA1 PRO 281 HB2 0.18 -0.20 -0.08 -0.04 2.28 2.13 2bnjA1 PRO 281 HB3 0.08 -0.01 -0.34 -0.04 2.02 1.71 2bnjA1 PRO 281 HG2 0.20 0.03 -0.22 -0.04 2.03 2.01 2bnjA1 PRO 281 HG3 0.08 0.01 -0.19 -0.04 2.03 1.89 2bnjA1 PRO 281 HD2 0.10 0.07 -0.01 -0.04 3.68 3.80 2bnjA1 PRO 281 HD3 0.05 0.16 -0.16 -0.04 3.65 3.66 2bnjA1 LEU 282 H 0.14 0.08 -0.32 -0.55 8.37 7.72 2bnjA1 LEU 282 HA 0.29 0.20 0.59 -0.75 4.35 4.67 2bnjA1 LEU 282 HB2 0.13 -0.06 -0.19 -0.04 1.64 1.49 2bnjA1 LEU 282 HB3 0.19 0.10 -0.11 -0.04 1.64 1.77 2bnjA1 LEU 282 HG 0.20 -0.13 -0.35 -0.04 1.64 1.33 2bnjA1 LEU 282 HD13 0.12 0.01 -0.65 -0.04 0.93 0.37 2bnjA1 LEU 282 HD23 0.28 0.11 -0.33 -0.04 0.89 0.91 2bnjA1 LEU 283 H 0.19 0.26 0.12 -0.55 8.37 8.40 2bnjA1 LEU 283 HA -0.13 0.09 0.66 -0.75 4.35 4.22 2bnjA1 LEU 283 HB2 0.30 0.12 0.06 -0.04 1.64 2.07 2bnjA1 LEU 283 HB3 0.03 -0.05 0.11 -0.04 1.64 1.68 2bnjA1 LEU 283 HG -0.09 -0.03 -0.09 -0.04 1.64 1.39 2bnjA1 LEU 283 HD13 0.15 0.03 -0.04 -0.04 0.93 1.03 2bnjA1 LEU 283 HD23 -0.83 0.00 -0.23 -0.04 0.89 -0.21 2bnjA1 PHE 284 H 0.26 0.28 0.11 -0.55 8.34 8.43 2bnjA1 PHE 284 HA -0.04 0.28 0.84 -0.75 4.62 4.95 2bnjA1 PHE 284 HB2 0.02 0.04 -0.15 -0.04 3.15 3.01 2bnjA1 PHE 284 HB3 -0.02 -0.04 -0.16 -0.04 3.06 2.79 2bnjA1 PHE 284 HD2 0.04 -0.02 -0.43 -0.04 7.28 6.83 2bnjA1 PHE 284 HE2 0.04 0.09 -0.07 -0.04 7.38 7.39 2bnjA1 PHE 284 HZ -0.53 0.12 -0.03 -0.04 7.32 6.84 2bnjA1 ASP 285 H 0.05 0.58 0.18 -0.55 8.40 8.66 2bnjA1 ASP 285 HA -0.02 0.14 0.66 -0.75 4.63 4.66 2bnjA1 ASP 285 HB2 -0.02 -0.06 0.20 -0.04 2.71 2.78 2bnjA1 ASP 285 HB3 -0.02 0.12 0.04 -0.04 2.70 2.80 2bnjA1 GLY 286 H -0.07 0.22 0.18 -0.55 8.43 8.21 2bnjA1 GLY 286 HA2 -0.29 0.08 0.44 -0.51 4.01 3.73 2bnjA1 GLY 286 HA3 -0.12 0.10 0.36 -0.51 4.01 3.85 2bnjA1 ASN 287 H -0.05 0.01 -0.27 -0.55 8.53 7.67 2bnjA1 ASN 287 HA 0.05 0.23 0.77 -0.75 4.76 5.06 2bnjA1 ASN 287 HB2 0.03 -0.06 0.01 -0.04 2.88 2.82 2bnjA1 ASN 287 HB3 0.06 0.09 0.11 -0.04 2.79 3.01 2bnjA1 ASN 287 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 2bnjA1 ASN 287 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 2bnjA1 PHE 288 H -0.23 0.42 -0.40 -0.55 8.34 7.57 2bnjA1 PHE 288 HA 0.09 0.02 0.20 -0.75 4.62 4.18 2bnjA1 PHE 288 HB2 0.00 0.24 0.03 -0.04 3.15 3.37 2bnjA1 PHE 288 HB3 -0.04 0.02 0.17 -0.04 3.06 3.17 2bnjA1 PHE 288 HD2 -0.06 0.08 -0.20 -0.04 7.28 7.06 2bnjA1 PHE 288 HE2 -0.04 0.02 -0.01 -0.04 7.38 7.30 2bnjA1 PHE 288 HZ -0.04 0.03 -0.01 -0.04 7.32 7.27 2bnjA1 ASN 289 H 0.11 -0.14 -0.24 -0.55 8.53 7.70 2bnjA1 ASN 289 HA 0.15 0.32 0.83 -0.75 4.76 5.30 2bnjA1 ASN 289 HB2 0.03 -0.19 -0.02 -0.04 2.88 2.66 2bnjA1 ASN 289 HB3 0.01 0.15 0.00 -0.04 2.79 2.91 2bnjA1 ASN 289 HD21 0.04 0.05 -0.04 -0.04 7.03 7.03 2bnjA1 ASN 289 HD22 0.03 -0.10 -0.04 -0.04 7.74 7.58 2bnjA1 PRO 290 HA -0.97 0.15 0.64 -0.51 4.44 3.76 2bnjA1 PRO 290 HB2 -0.29 -0.00 0.02 -0.04 2.28 1.96 2bnjA1 PRO 290 HB3 -1.03 0.09 0.13 -0.04 2.02 1.17 2bnjA1 PRO 290 HG2 -0.12 -0.01 0.11 -0.04 2.03 1.98 2bnjA1 PRO 290 HG3 -0.18 0.05 0.12 -0.04 2.03 1.98 2bnjA1 PRO 290 HD2 -0.02 0.06 0.24 -0.04 3.68 3.92 2bnjA1 PRO 290 HD3 0.03 0.28 0.22 -0.04 3.65 4.14 2bnjA1 LYS 291 H -0.31 0.61 0.39 -0.55 8.42 8.55 2bnjA1 LYS 291 HA -0.07 0.19 0.71 -0.75 4.32 4.39 2bnjA1 LYS 291 HB2 -0.10 -0.01 0.09 -0.04 1.87 1.81 2bnjA1 LYS 291 HB3 -0.04 0.01 0.14 -0.04 1.79 1.86 2bnjA1 LYS 291 HG2 -0.04 -0.01 -0.07 -0.04 1.46 1.31 2bnjA1 LYS 291 HG3 -0.09 -0.02 -0.23 -0.04 1.46 1.08 2bnjA1 LYS 291 HD2 0.00 -0.13 -0.45 -0.04 1.69 1.08 2bnjA1 LYS 291 HD3 -0.01 0.04 -0.48 -0.04 1.68 1.19 2bnjA1 LYS 291 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 2bnjA1 LYS 291 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 2bnjA1 PRO 292 HA -0.02 0.09 0.46 -0.51 4.44 4.47 2bnjA1 PRO 292 HB2 0.00 0.01 0.14 -0.04 2.28 2.40 2bnjA1 PRO 292 HB3 -0.00 0.05 0.13 -0.04 2.02 2.16 2bnjA1 PRO 292 HG2 -0.00 0.06 0.12 -0.04 2.03 2.17 2bnjA1 PRO 292 HG3 -0.01 0.08 0.12 -0.04 2.03 2.18 2bnjA1 PRO 292 HD2 -0.02 0.13 0.24 -0.04 3.68 3.99 2bnjA1 PRO 292 HD3 -0.03 0.18 0.23 -0.04 3.65 3.99 2bnjA1 ALA 293 H -0.04 0.21 -0.16 -0.55 8.40 7.87 2bnjA1 ALA 293 HA -0.02 -0.00 0.47 -0.75 4.34 4.04 2bnjA1 ALA 293 HB3 -0.13 0.07 -0.07 -0.04 1.41 1.24 2bnjA1 TYR 294 H -0.07 0.22 -0.17 -0.55 8.29 7.72 2bnjA1 TYR 294 HA -0.24 0.05 0.52 -0.75 4.56 4.13 2bnjA1 TYR 294 HB2 -0.44 0.07 0.25 -0.04 3.06 2.90 2bnjA1 TYR 294 HB3 -0.32 0.07 0.18 -0.04 2.98 2.86 2bnjA1 TYR 294 HD2 -0.23 -0.04 -0.14 -0.04 7.15 6.70 2bnjA1 TYR 294 HE2 -0.18 0.07 -0.01 -0.04 6.85 6.69 2bnjA1 ASN 295 H 0.02 0.42 -0.08 -0.55 8.53 8.35 2bnjA1 ASN 295 HA 0.01 0.05 0.40 -0.75 4.76 4.46 2bnjA1 ASN 295 HB2 -0.01 0.08 0.11 -0.04 2.88 3.02 2bnjA1 ASN 295 HB3 -0.00 -0.01 0.02 -0.04 2.79 2.76 2bnjA1 ASN 295 HD21 -0.02 0.05 -0.14 -0.04 7.03 6.87 2bnjA1 ASN 295 HD22 -0.01 -0.05 -0.07 -0.04 7.74 7.57 2bnjA1 ALA 296 H -0.05 0.45 -0.24 -0.55 8.40 8.01 2bnjA1 ALA 296 HA -0.02 0.05 0.41 -0.75 4.34 4.02 2bnjA1 ALA 296 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46 2bnjA1 ILE 297 H -0.13 0.48 -0.17 -0.55 8.25 7.88 2bnjA1 ILE 297 HA -0.02 0.03 0.47 -0.75 4.18 3.90 2bnjA1 ILE 297 HB -0.33 0.11 0.20 -0.04 1.89 1.82 2bnjA1 ILE 297 HG12 0.10 -0.02 -0.10 -0.04 1.49 1.44 2bnjA1 ILE 297 HG13 -0.02 0.07 0.03 -0.04 1.21 1.24 2bnjA1 ILE 297 HG23 -0.08 -0.00 -0.15 -0.04 0.93 0.66 2bnjA1 ILE 297 HD13 0.03 -0.04 -0.08 -0.04 0.88 0.75 2bnjA1 VAL 298 H -0.29 0.55 -0.06 -0.55 8.24 7.89 2bnjA1 VAL 298 HA -0.17 0.02 0.34 -0.75 4.13 3.56 2bnjA1 VAL 298 HB -0.11 0.11 0.15 -0.04 2.12 2.23 2bnjA1 VAL 298 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.68 2bnjA1 VAL 298 HG23 -0.31 0.01 -0.09 -0.04 0.95 0.53 2bnjA1 GLN 299 H -0.06 0.50 -0.24 -0.55 8.47 8.12 2bnjA1 GLN 299 HA -0.03 0.00 0.30 -0.75 4.36 3.88 2bnjA1 GLN 299 HB2 -0.02 0.03 0.10 -0.04 2.15 2.22 2bnjA1 GLN 299 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 2bnjA1 GLN 299 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.38 2bnjA1 GLN 299 HG3 -0.01 -0.08 -0.01 -0.04 2.39 2.25 2bnjA1 GLN 299 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.86 2bnjA1 GLN 299 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 2bnjA1 ASN 300 H -0.03 0.40 -0.25 -0.55 8.53 8.10 2bnjA1 ASN 300 HA -0.00 -0.00 0.39 -0.75 4.76 4.39 2bnjA1 ASN 300 HB2 0.00 -0.04 0.14 -0.04 2.88 2.93 2bnjA1 ASN 300 HB3 0.00 0.07 0.16 -0.04 2.79 2.98 2bnjA1 ASN 300 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.91 2bnjA1 ASN 300 HD22 0.03 -0.05 -0.05 -0.04 7.74 7.64 2bnjA1 LEU 301 H -0.03 0.45 -0.19 -0.55 8.37 8.05 2bnjA1 LEU 301 HA 0.00 0.04 0.38 -0.75 4.35 4.02 2bnjA1 LEU 301 HB2 -0.04 0.02 0.05 -0.04 1.64 1.62 2bnjA1 LEU 301 HB3 -0.01 0.01 -0.15 -0.04 1.64 1.46 2bnjA1 LEU 301 HG 0.01 0.07 -0.02 -0.04 1.64 1.66 2bnjA1 LEU 301 HD13 0.03 -0.06 -0.15 -0.04 0.93 0.71 2bnjA1 LEU 301 HD23 0.04 0.01 -0.09 -0.04 0.89 0.80 2bnjA1 GLN 302 H -0.02 0.37 -0.27 -0.55 8.47 8.00 2bnjA1 GLN 302 HA -0.01 0.03 0.20 -0.75 4.36 3.83 2bnjA1 GLN 302 HB2 -0.02 0.14 0.08 -0.04 2.15 2.31 2bnjA1 GLN 302 HB3 -0.01 -0.08 0.04 -0.04 2.02 1.93 2bnjA1 GLN 302 HG2 -0.02 -0.05 -0.03 -0.04 2.40 2.27 2bnjA1 GLN 302 HG3 -0.03 0.23 -0.01 -0.04 2.39 2.55 2bnjA1 GLN 302 HE21 -0.01 -0.07 -0.06 -0.04 6.97 6.78 2bnjA1 GLN 302 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.59