============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 7 1.000 -9.376 7.199 40.298 -99.200 -91.000 HIS 8 0.900 -12.795 12.628 38.193 -99.200 -91.000 TYR 17 0.840 -15.264 25.518 28.228 -99.200 -91.000 TRP 25 1.040 -10.310 22.400 19.251 -99.200 -91.000 TRP6 25 1.020 -10.570 20.628 20.779 -99.200 -91.000 HIS 29 0.900 -15.855 11.707 27.006 -99.200 -91.000 PHE 31 1.000 -6.336 8.969 25.303 -99.200 -91.000 TYR 32 0.840 -14.148 6.014 25.155 -99.200 -91.000 TYR 38 0.840 -2.661 4.799 28.166 -99.200 -91.000 PHE 46 1.000 12.407 14.600 29.710 -99.200 -91.000 PHE 58 1.000 18.139 29.785 -2.290 -99.200 -91.000 PHE 68 1.000 3.636 18.772 0.671 -99.200 -91.000 TRP 74 1.040 7.988 12.619 -1.549 -99.200 -91.000 TRP6 74 1.020 7.563 14.335 0.004 -99.200 -91.000 TRP 93 1.040 11.778 10.209 23.990 -99.200 -91.000 TRP6 93 1.020 13.746 9.170 23.243 -99.200 -91.000 PHE 95 1.000 6.765 5.175 19.134 -99.200 -91.000 HIS 108 0.900 15.607 13.245 1.421 -99.200 -91.000 HIS 112 0.900 10.110 4.481 -7.069 -99.200 -91.000 TYR 138 0.840 16.147 16.204 27.144 -99.200 -91.000 TRP 143 1.040 15.207 13.862 14.602 -99.200 -91.000 TRP6 143 1.020 14.656 13.279 12.401 -99.200 -91.000 PHE 145 1.000 21.232 5.630 19.417 -99.200 -91.000 TRP 146 1.040 18.880 8.032 11.374 -99.200 -91.000 TRP6 146 1.020 18.603 9.938 9.999 -99.200 -91.000 TYR 157 0.840 2.734 -6.246 21.343 -99.200 -91.000 HIS 160 0.900 5.409 -11.802 14.805 -99.200 -91.000 TYR 166 0.840 7.013 0.626 21.169 -99.200 -91.000 HIS 173 0.900 -5.657 4.853 23.885 -99.200 -91.000 HIS 174 0.900 -9.572 2.145 20.503 -99.200 -91.000 TYR 199 0.840 15.027 -7.987 9.249 -99.200 -91.000 TYR 203 0.840 21.358 -3.978 16.670 -99.200 -91.000 HIS 208 0.900 18.043 1.148 7.296 -99.200 -91.000 TYR 209 0.840 25.185 3.237 10.762 -99.200 -91.000 TYR 211 0.840 26.375 14.071 5.716 -99.200 -91.000 TYR 214 0.840 18.155 19.509 8.831 -99.200 -91.000 TYR 228 0.840 6.926 21.303 -2.426 -99.200 -91.000 PHE 237 1.000 1.382 18.687 20.431 -99.200 -91.000 TYR 240 0.840 -1.893 23.887 27.778 -99.200 -91.000 PHE 243 1.000 -3.441 17.034 21.029 -99.200 -91.000 TYR 246 0.840 -8.213 16.986 16.571 -99.200 -91.000 TYR 251 0.840 -5.442 21.708 20.636 -99.200 -91.000 HIS 253 0.900 -5.112 25.281 26.196 -99.200 -91.000 HIS 262 0.900 2.666 13.337 22.073 -99.200 -91.000 TRP 269 1.040 1.440 23.967 3.934 -99.200 -91.000 TRP6 269 1.020 3.524 23.055 3.289 -99.200 -91.000 TYR 277 0.840 -4.850 21.944 7.953 -99.200 -91.000 TRP 278 1.040 2.003 24.059 11.416 -99.200 -91.000 TRP6 278 1.020 3.544 24.208 9.647 -99.200 -91.000 TRP 284 1.040 -0.687 9.600 22.257 -99.200 -91.000 TRP6 284 1.020 -1.876 11.570 22.777 -99.200 -91.000 TRP 288 1.040 -6.288 11.275 20.490 -99.200 -91.000 TRP6 288 1.020 -5.268 12.895 19.099 -99.200 -91.000 PHE 293 1.000 -2.597 10.625 9.730 -99.200 -91.000 PHE 294 1.000 -2.024 16.567 16.342 -99.200 -91.000 HIS 302 0.900 -2.635 26.977 19.602 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pbhA1 MET 1 H -0.01 0.00 0.13 -0.55 8.47 8.05 1pbhA1 MET 1 HA -0.01 -0.08 0.17 -0.75 4.52 3.84 1pbhA1 MET 1 HB2 -0.02 0.00 0.04 -0.04 2.15 2.13 1pbhA1 MET 1 HB3 -0.02 0.01 -0.01 -0.04 2.03 1.97 1pbhA1 MET 1 HG2 -0.02 -0.04 -0.13 -0.04 2.63 2.40 1pbhA1 MET 1 HG3 -0.02 -0.06 0.01 -0.04 2.56 2.44 1pbhA1 MET 1 HE3 -0.03 0.00 -0.00 -0.04 2.10 2.03 1pbhA1 ARG 1 H -0.01 0.12 -0.11 -0.55 8.46 7.91 1pbhA1 ARG 1 HA -0.01 0.08 0.42 -0.75 4.34 4.08 1pbhA1 ARG 1 HB2 -0.01 0.20 -0.07 -0.04 1.90 1.98 1pbhA1 ARG 1 HB3 -0.01 -0.06 -0.01 -0.04 1.80 1.69 1pbhA1 ARG 1 HG2 -0.00 0.02 -0.22 -0.04 1.67 1.43 1pbhA1 ARG 1 HG3 -0.00 0.03 0.01 -0.04 1.67 1.67 1pbhA1 ARG 1 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.14 1pbhA1 ARG 1 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 1pbhA1 SER 2 H -0.01 0.14 0.07 -0.55 8.46 8.11 1pbhA1 SER 2 HA -0.01 0.03 0.52 -0.75 4.49 4.27 1pbhA1 SER 2 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 1pbhA1 SER 2 HB3 -0.02 0.05 0.01 -0.04 3.93 3.94 1pbhA1 ARG 3 H -0.01 0.12 0.18 -0.55 8.46 8.20 1pbhA1 ARG 3 HA 0.01 0.22 0.82 -0.75 4.34 4.64 1pbhA1 ARG 3 HB2 0.00 -0.06 0.19 -0.04 1.90 2.00 1pbhA1 ARG 3 HB3 0.01 -0.00 -0.01 -0.04 1.80 1.76 1pbhA1 ARG 3 HG2 0.00 0.05 -0.12 -0.04 1.67 1.56 1pbhA1 ARG 3 HG3 0.00 0.03 0.02 -0.04 1.67 1.68 1pbhA1 ARG 3 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1pbhA1 ARG 3 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.13 1pbhA1 PRO 4 HA 0.01 0.05 0.60 -0.51 4.44 4.59 1pbhA1 PRO 4 HB2 0.02 -0.01 0.00 -0.04 2.28 2.25 1pbhA1 PRO 4 HB3 0.00 0.04 0.01 -0.04 2.02 2.03 1pbhA1 PRO 4 HG2 0.01 -0.00 0.13 -0.04 2.03 2.13 1pbhA1 PRO 4 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1pbhA1 PRO 4 HD2 0.01 0.09 0.29 -0.04 3.68 4.03 1pbhA1 PRO 4 HD3 0.00 0.28 -0.08 -0.04 3.65 3.81 1pbhA1 SER 5 H 0.06 0.10 0.00 -0.55 8.46 8.08 1pbhA1 SER 5 HA 0.17 0.14 0.49 -0.75 4.49 4.53 1pbhA1 SER 5 HB2 0.09 0.06 0.03 -0.04 3.95 4.08 1pbhA1 SER 5 HB3 0.29 -0.06 0.15 -0.04 3.93 4.27 1pbhA1 PHE 6 H 0.17 0.31 0.06 -0.55 8.34 8.33 1pbhA1 PHE 6 HA 0.01 -0.28 0.80 -0.75 4.62 4.40 1pbhA1 PHE 6 HB2 0.03 0.01 0.21 -0.04 3.15 3.36 1pbhA1 PHE 6 HB3 0.01 0.09 -0.18 -0.04 3.06 2.95 1pbhA1 PHE 6 HD2 0.03 -0.10 0.01 -0.04 7.28 7.18 1pbhA1 PHE 6 HE2 0.02 0.04 -0.00 -0.04 7.38 7.39 1pbhA1 PHE 6 HZ 0.00 0.03 -0.01 -0.04 7.32 7.30 1pbhA1 HIS 7 H 0.02 0.12 0.14 -0.55 8.41 8.14 1pbhA1 HIS 7 HA -0.21 0.01 0.39 -0.75 4.63 4.07 1pbhA1 HIS 7 HB2 -0.85 -0.05 0.02 -0.04 3.26 2.35 1pbhA1 HIS 7 HB3 -0.39 0.16 0.24 -0.04 3.20 3.16 1pbhA1 HIS 7 HD2 -0.12 -0.01 0.03 -0.04 6.97 6.82 1pbhA1 HIS 7 HE1 -0.05 -0.04 0.04 -0.04 7.75 7.65 1pbhA1 PRO 8 HA -0.09 0.12 0.28 -0.51 4.44 4.24 1pbhA1 PRO 8 HB2 -0.02 -0.15 0.18 -0.04 2.28 2.25 1pbhA1 PRO 8 HB3 -0.02 0.08 0.06 -0.04 2.02 2.09 1pbhA1 PRO 8 HG2 -0.03 0.05 0.02 -0.04 2.03 2.03 1pbhA1 PRO 8 HG3 0.04 0.02 0.09 -0.04 2.03 2.15 1pbhA1 PRO 8 HD2 0.03 0.01 0.24 -0.04 3.68 3.92 1pbhA1 PRO 8 HD3 0.05 0.15 0.08 -0.04 3.65 3.89 1pbhA1 LEU 9 H -0.02 0.16 0.09 -0.55 8.37 8.06 1pbhA1 LEU 9 HA -0.00 0.00 0.62 -0.75 4.35 4.21 1pbhA1 LEU 9 HB2 0.12 0.09 0.18 -0.04 1.64 1.98 1pbhA1 LEU 9 HB3 0.06 0.03 0.10 -0.04 1.64 1.79 1pbhA1 LEU 9 HG -0.03 -0.10 0.09 -0.04 1.64 1.55 1pbhA1 LEU 9 HD13 0.08 -0.01 0.11 -0.04 0.93 1.07 1pbhA1 LEU 9 HD23 0.00 0.03 0.02 -0.04 0.89 0.90 1pbhA1 SER 10 H -0.02 0.15 0.15 -0.55 8.46 8.20 1pbhA1 SER 10 HA 0.03 0.15 0.27 -0.75 4.49 4.19 1pbhA1 SER 10 HB2 0.04 -0.17 0.23 -0.04 3.95 4.01 1pbhA1 SER 10 HB3 -0.03 0.20 0.14 -0.04 3.93 4.20 1pbhA1 ASP 11 H 0.10 0.13 0.20 -0.55 8.40 8.29 1pbhA1 ASP 11 HA 0.27 0.25 0.74 -0.75 4.63 5.14 1pbhA1 ASP 11 HB2 0.12 0.01 0.18 -0.04 2.71 2.98 1pbhA1 ASP 11 HB3 0.10 0.04 0.01 -0.04 2.70 2.81 1pbhA1 GLU 12 H 0.07 0.06 0.13 -0.55 8.60 8.32 1pbhA1 GLU 12 HA 0.06 0.12 0.28 -0.75 4.29 3.99 1pbhA1 GLU 12 HB2 0.03 0.10 0.06 -0.04 2.09 2.24 1pbhA1 GLU 12 HB3 0.04 0.04 0.13 -0.04 1.99 2.16 1pbhA1 GLU 12 HG2 0.03 -0.03 0.06 -0.04 2.34 2.36 1pbhA1 GLU 12 HG3 0.03 -0.03 -0.15 -0.04 2.34 2.14 1pbhA1 LEU 13 H 0.06 -0.03 -0.76 -0.55 8.37 7.09 1pbhA1 LEU 13 HA 0.09 0.09 0.35 -0.75 4.35 4.13 1pbhA1 LEU 13 HB2 0.05 -0.11 -0.09 -0.04 1.64 1.45 1pbhA1 LEU 13 HB3 0.07 0.17 -0.16 -0.04 1.64 1.67 1pbhA1 LEU 13 HG 0.06 -0.01 -0.03 -0.04 1.64 1.62 1pbhA1 LEU 13 HD13 0.12 -0.01 -0.14 -0.04 0.93 0.86 1pbhA1 LEU 13 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.95 1pbhA1 VAL 14 H -0.00 0.18 -0.31 -0.55 8.24 7.56 1pbhA1 VAL 14 HA -0.04 0.06 0.35 -0.75 4.13 3.75 1pbhA1 VAL 14 HB -0.08 0.07 0.22 -0.04 2.12 2.29 1pbhA1 VAL 14 HG13 -0.09 -0.01 -0.31 -0.04 0.97 0.52 1pbhA1 VAL 14 HG23 -0.47 0.05 -0.02 -0.04 0.95 0.46 1pbhA1 ASN 15 H 0.01 0.64 0.01 -0.55 8.53 8.65 1pbhA1 ASN 15 HD21 0.06 -0.00 -0.07 -0.04 7.03 6.97 1pbhA1 ASN 15 HD22 0.05 0.06 -0.51 -0.04 7.74 7.30 1pbhA1 ASN 15 HA -0.02 0.05 0.32 -0.75 4.76 4.35 1pbhA1 ASN 15 HB2 0.05 -0.04 0.00 -0.04 2.88 2.85 1pbhA1 ASN 15 HB3 0.03 0.02 -0.07 -0.04 2.79 2.74 1pbhA1 TYR 16 H 0.13 0.38 -0.54 -0.55 8.29 7.71 1pbhA1 TYR 16 HA -0.03 0.04 0.47 -0.75 4.56 4.28 1pbhA1 TYR 16 HB2 -0.00 0.02 0.12 -0.04 3.06 3.16 1pbhA1 TYR 16 HB3 -0.01 0.09 0.19 -0.04 2.98 3.21 1pbhA1 TYR 16 HD2 0.01 -0.00 -0.04 -0.04 7.15 7.08 1pbhA1 TYR 16 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.71 1pbhA1 VAL 17 H 0.04 0.55 -0.01 -0.55 8.24 8.27 1pbhA1 VAL 17 HA -0.40 -0.02 0.41 -0.75 4.13 3.36 1pbhA1 VAL 17 HB -0.23 0.14 0.20 -0.04 2.12 2.19 1pbhA1 VAL 17 HG13 -1.11 -0.01 -0.01 -0.04 0.97 -0.20 1pbhA1 VAL 17 HG23 0.17 0.03 0.10 -0.04 0.95 1.22 1pbhA1 ASN 18 H -0.19 0.29 -0.65 -0.55 8.53 7.44 1pbhA1 ASN 18 HD21 -0.08 0.10 -0.08 -0.04 7.03 6.93 1pbhA1 ASN 18 HD22 -0.07 -0.03 -0.05 -0.04 7.74 7.55 1pbhA1 ASN 18 HA -0.27 0.11 0.66 -0.75 4.76 4.52 1pbhA1 ASN 18 HB2 -0.11 0.11 0.15 -0.04 2.88 3.00 1pbhA1 ASN 18 HB3 -0.12 -0.01 0.02 -0.04 2.79 2.65 1pbhA1 LYS 19 H -0.15 0.49 0.13 -0.55 8.42 8.34 1pbhA1 LYS 19 HA -0.10 0.02 0.37 -0.75 4.32 3.85 1pbhA1 LYS 19 HB2 -0.10 0.04 0.14 -0.04 1.87 1.91 1pbhA1 LYS 19 HB3 -0.06 -0.04 0.08 -0.04 1.79 1.73 1pbhA1 LYS 19 HG2 -0.04 -0.05 0.08 -0.04 1.46 1.41 1pbhA1 LYS 19 HG3 -0.04 0.28 0.15 -0.04 1.46 1.81 1pbhA1 LYS 19 HD2 0.00 -0.06 0.00 -0.04 1.69 1.60 1pbhA1 LYS 19 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1pbhA1 LYS 19 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1pbhA1 LYS 19 HE3 -0.01 0.03 0.02 -0.04 2.99 2.98 1pbhA1 ARG 20 H -0.33 0.29 -0.57 -0.55 8.46 7.30 1pbhA1 ARG 20 HA -0.18 0.08 0.62 -0.75 4.34 4.10 1pbhA1 ARG 20 HB2 -0.46 -0.06 0.02 -0.04 1.90 1.35 1pbhA1 ARG 20 HB3 -0.47 0.05 0.01 -0.04 1.80 1.35 1pbhA1 ARG 20 HG2 -0.19 -0.07 -0.11 -0.04 1.67 1.26 1pbhA1 ARG 20 HG3 -0.15 0.09 -0.22 -0.04 1.67 1.35 1pbhA1 ARG 20 HD2 -0.08 0.02 0.02 -0.04 3.22 3.14 1pbhA1 ARG 20 HD3 -0.12 -0.04 -0.01 -0.04 3.22 3.00 1pbhA1 ASN 21 H -0.21 0.40 -0.19 -0.55 8.53 7.98 1pbhA1 ASN 21 HD21 -0.04 -0.07 0.01 -0.04 7.03 6.88 1pbhA1 ASN 21 HD22 -0.05 -0.01 -0.00 -0.04 7.74 7.64 1pbhA1 ASN 21 HA -0.14 0.05 0.44 -0.75 4.76 4.35 1pbhA1 ASN 21 HB2 -0.09 0.03 -0.41 -0.04 2.88 2.37 1pbhA1 ASN 21 HB3 -0.07 -0.03 0.31 -0.04 2.79 2.96 1pbhA1 THR 22 H -0.24 0.14 0.09 -0.55 8.28 7.72 1pbhA1 THR 22 HA -0.04 0.16 0.64 -0.75 4.39 4.39 1pbhA1 THR 22 HB -0.11 0.02 0.08 -0.04 4.32 4.28 1pbhA1 THR 22 HG23 -0.65 -0.09 0.08 -0.04 1.22 0.52 1pbhA1 THR 23 H 0.18 0.12 0.15 -0.55 8.28 8.19 1pbhA1 THR 23 HA 0.08 0.20 0.61 -0.75 4.39 4.53 1pbhA1 THR 23 HB 0.18 -0.08 0.32 -0.04 4.32 4.69 1pbhA1 THR 23 HG23 0.07 0.00 0.07 -0.04 1.22 1.32 1pbhA1 TRP 24 H 0.02 0.15 -0.55 -0.55 7.97 7.05 1pbhA1 TRP 24 HE1 0.20 0.54 0.14 -0.04 10.20 11.04 1pbhA1 TRP 24 HA 0.02 0.13 0.78 -0.75 4.62 4.80 1pbhA1 TRP 24 HB2 0.13 0.10 -0.12 -0.04 3.23 3.30 1pbhA1 TRP 24 HB3 0.24 0.05 -0.84 -0.04 3.23 2.63 1pbhA1 TRP 24 HD1 0.13 0.07 0.03 -0.04 7.22 7.40 1pbhA1 TRP 24 HE3 0.00 0.10 -0.45 -0.04 7.59 7.20 1pbhA1 TRP 24 HZ2 0.47 -0.14 -0.07 -0.04 7.44 7.65 1pbhA1 TRP 24 HZ3 0.07 0.12 -0.42 -0.04 7.13 6.86 1pbhA1 TRP 24 HH2 0.23 0.17 -0.14 -0.04 7.19 7.41 1pbhA1 GLN 25 H 0.17 0.57 0.27 -0.55 8.47 8.94 1pbhA1 GLN 25 HE21 -0.01 0.04 -0.19 -0.04 6.97 6.77 1pbhA1 GLN 25 HE22 -0.06 0.06 -0.20 -0.04 7.69 7.45 1pbhA1 GLN 25 HA -0.26 0.19 1.05 -0.75 4.36 4.59 1pbhA1 GLN 25 HB2 -0.08 0.09 0.02 -0.04 2.15 2.14 1pbhA1 GLN 25 HB3 -0.10 0.06 -0.01 -0.04 2.02 1.94 1pbhA1 GLN 25 HG2 -0.05 -0.07 0.07 -0.04 2.40 2.31 1pbhA1 GLN 25 HG3 -0.05 0.02 -0.04 -0.04 2.39 2.28 1pbhA1 ALA 26 H -0.22 0.13 0.10 -0.55 8.40 7.87 1pbhA1 ALA 26 HA 0.17 0.25 0.88 -0.75 4.34 4.89 1pbhA1 ALA 26 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 1pbhA1 GLY 27 H -0.01 0.65 0.12 -0.55 8.43 8.65 1pbhA1 GLY 27 HA2 -0.05 0.29 0.66 -0.51 4.01 4.40 1pbhA1 GLY 27 HA3 0.00 0.03 0.32 -0.51 4.01 3.84 1pbhA1 HIS 28 H 0.10 0.15 0.13 -0.55 8.41 8.25 1pbhA1 HIS 28 HA -0.04 0.10 0.95 -0.75 4.63 4.89 1pbhA1 HIS 28 HB2 0.04 -0.03 0.15 -0.04 3.26 3.38 1pbhA1 HIS 28 HB3 -0.51 0.10 -0.03 -0.04 3.20 2.72 1pbhA1 HIS 28 HD2 -0.06 0.02 0.11 -0.04 6.97 6.99 1pbhA1 HIS 28 HE1 0.03 -0.21 -0.00 -0.04 7.75 7.52 1pbhA1 ASN 29 H 0.08 0.09 0.21 -0.55 8.53 8.37 1pbhA1 ASN 29 HD21 -0.42 0.51 -0.19 -0.04 7.03 6.89 1pbhA1 ASN 29 HD22 0.13 0.36 0.28 -0.04 7.74 8.47 1pbhA1 ASN 29 HA 0.06 0.25 0.91 -0.75 4.76 5.23 1pbhA1 ASN 29 HB2 0.35 0.10 0.21 -0.04 2.88 3.50 1pbhA1 ASN 29 HB3 0.13 -0.08 -0.05 -0.04 2.79 2.75 1pbhA1 PHE 30 H 0.26 0.00 0.15 -0.55 8.34 8.20 1pbhA1 PHE 30 HA 0.28 0.27 0.77 -0.75 4.62 5.18 1pbhA1 PHE 30 HB2 0.00 -0.09 0.08 -0.04 3.15 3.10 1pbhA1 PHE 30 HB3 0.06 -0.01 -0.08 -0.04 3.06 2.99 1pbhA1 PHE 30 HD2 0.02 -0.01 0.00 -0.04 7.28 7.24 1pbhA1 PHE 30 HE2 -0.45 0.05 -0.00 -0.04 7.38 6.93 1pbhA1 PHE 30 HZ -1.09 0.01 -0.03 -0.04 7.32 6.17 1pbhA1 TYR 31 H 0.36 0.87 0.23 -0.55 8.29 9.20 1pbhA1 TYR 31 HA 0.09 0.06 0.88 -0.75 4.56 4.83 1pbhA1 TYR 31 HB2 0.02 0.27 -0.14 -0.04 3.06 3.17 1pbhA1 TYR 31 HB3 0.01 -0.13 -0.14 -0.04 2.98 2.69 1pbhA1 TYR 31 HD2 0.02 0.01 -0.15 -0.04 7.15 6.99 1pbhA1 TYR 31 HE2 0.06 0.05 -0.12 -0.04 6.85 6.80 1pbhA1 ASN 32 H 0.16 0.10 0.04 -0.55 8.53 8.29 1pbhA1 ASN 32 HD21 -0.01 0.22 -0.19 -0.04 7.03 7.01 1pbhA1 ASN 32 HD22 -0.00 0.08 0.29 -0.04 7.74 8.07 1pbhA1 ASN 32 HA 0.08 -0.04 0.40 -0.75 4.76 4.45 1pbhA1 ASN 32 HB2 0.07 -0.11 -0.07 -0.04 2.88 2.72 1pbhA1 ASN 32 HB3 0.08 0.35 -0.52 -0.04 2.79 2.66 1pbhA1 VAL 33 H 0.10 0.08 -0.06 -0.55 8.24 7.81 1pbhA1 VAL 33 HA -0.04 0.07 0.71 -0.75 4.13 4.12 1pbhA1 VAL 33 HB 0.14 0.02 -0.04 -0.04 2.12 2.19 1pbhA1 VAL 33 HG13 0.20 0.10 -0.06 -0.04 0.97 1.17 1pbhA1 VAL 33 HG23 0.13 -0.04 -0.23 -0.04 0.95 0.78 1pbhA1 ASP 34 H -0.01 0.81 0.15 -0.55 8.40 8.80 1pbhA1 ASP 34 HA 0.11 0.06 0.59 -0.75 4.63 4.64 1pbhA1 ASP 34 HB2 0.00 0.07 -0.13 -0.04 2.71 2.61 1pbhA1 ASP 34 HB3 0.02 0.03 0.24 -0.04 2.70 2.94 1pbhA1 MET 35 H 0.11 0.22 0.34 -0.55 8.47 8.59 1pbhA1 MET 35 HA -0.04 0.00 0.25 -0.75 4.52 3.98 1pbhA1 MET 35 HB2 0.04 0.04 -0.08 -0.04 2.15 2.10 1pbhA1 MET 35 HB3 -0.01 0.04 -0.06 -0.04 2.03 1.96 1pbhA1 MET 35 HG2 -0.07 -0.08 -0.02 -0.04 2.63 2.42 1pbhA1 MET 35 HG3 -0.03 0.15 -0.13 -0.04 2.56 2.50 1pbhA1 MET 35 HE3 -0.05 -0.01 -0.04 -0.04 2.10 1.97 1pbhA1 SER 36 H 0.03 0.11 -0.44 -0.55 8.46 7.62 1pbhA1 SER 36 HA -0.02 0.13 0.48 -0.75 4.49 4.32 1pbhA1 SER 36 HB2 0.02 -0.24 0.04 -0.04 3.95 3.73 1pbhA1 SER 36 HB3 0.00 0.29 0.11 -0.04 3.93 4.28 1pbhA1 TYR 37 H 0.08 0.35 -0.01 -0.55 8.29 8.16 1pbhA1 TYR 37 HA -0.12 0.04 0.50 -0.75 4.56 4.22 1pbhA1 TYR 37 HB2 -0.07 0.15 0.16 -0.04 3.06 3.27 1pbhA1 TYR 37 HB3 -0.15 -0.01 0.18 -0.04 2.98 2.96 1pbhA1 TYR 37 HD2 -0.12 -0.03 -0.15 -0.04 7.15 6.82 1pbhA1 TYR 37 HE2 -0.06 -0.01 -0.12 -0.04 6.85 6.62 1pbhA1 LEU 38 H -0.13 0.23 -0.12 -0.55 8.37 7.81 1pbhA1 LEU 38 HA -0.79 0.03 0.21 -0.75 4.35 3.04 1pbhA1 LEU 38 HB2 -0.25 0.10 0.05 -0.04 1.64 1.49 1pbhA1 LEU 38 HB3 -0.43 -0.01 -0.01 -0.04 1.64 1.16 1pbhA1 LEU 38 HG -0.81 0.02 -0.03 -0.04 1.64 0.78 1pbhA1 LEU 38 HD13 -0.11 -0.03 -0.21 -0.04 0.93 0.53 1pbhA1 LEU 38 HD23 -0.21 -0.01 -0.05 -0.04 0.89 0.57 1pbhA1 LYS 39 H -0.19 0.25 -0.68 -0.55 8.42 7.25 1pbhA1 LYS 39 HA -0.17 0.07 0.47 -0.75 4.32 3.93 1pbhA1 LYS 39 HB2 -0.09 0.07 0.16 -0.04 1.87 1.97 1pbhA1 LYS 39 HB3 -0.08 0.04 -0.00 -0.04 1.79 1.70 1pbhA1 LYS 39 HG2 -0.12 -0.11 -0.03 -0.04 1.46 1.15 1pbhA1 LYS 39 HG3 -0.07 -0.06 -0.01 -0.04 1.46 1.29 1pbhA1 LYS 39 HD2 -0.07 0.01 0.05 -0.04 1.69 1.64 1pbhA1 LYS 39 HD3 -0.11 0.07 0.04 -0.04 1.68 1.65 1pbhA1 LYS 39 HE2 -0.08 -0.13 0.01 -0.04 2.99 2.74 1pbhA1 LYS 39 HE3 -0.05 -0.07 -0.01 -0.04 2.99 2.81 1pbhA1 ARG 40 H -0.15 0.52 0.02 -0.55 8.46 8.30 1pbhA1 ARG 40 HA -0.07 0.08 0.25 -0.75 4.34 3.84 1pbhA1 ARG 40 HB2 -0.08 0.23 0.12 -0.04 1.90 2.12 1pbhA1 ARG 40 HB3 -0.13 -0.09 -0.26 -0.04 1.80 1.28 1pbhA1 ARG 40 HG2 -0.03 -0.19 -0.07 -0.04 1.67 1.33 1pbhA1 ARG 40 HG3 -0.02 0.00 0.01 -0.04 1.67 1.61 1pbhA1 ARG 40 HD2 -0.01 0.17 -0.41 -0.04 3.22 2.94 1pbhA1 ARG 40 HD3 -0.01 0.05 -0.44 -0.04 3.22 2.77 1pbhA1 LEU 41 H -0.37 0.36 -0.65 -0.55 8.37 7.16 1pbhA1 LEU 41 HA -0.29 0.03 0.29 -0.75 4.35 3.63 1pbhA1 LEU 41 HB2 -0.83 0.11 -0.05 -0.04 1.64 0.83 1pbhA1 LEU 41 HB3 -0.82 0.01 -0.12 -0.04 1.64 0.67 1pbhA1 LEU 41 HG -3.02 -0.07 -0.06 -0.04 1.64 -1.55 1pbhA1 LEU 41 HD13 -0.65 -0.02 -0.02 -0.04 0.93 0.20 1pbhA1 LEU 41 HD23 -1.45 -0.02 -0.14 -0.04 0.89 -0.76 1pbhA1 CYS 42 H -0.16 0.41 -0.45 -0.55 8.50 7.75 1pbhA1 CYS 42 HA 0.28 -0.05 0.57 -0.75 4.58 4.63 1pbhA1 CYS 42 HB2 -0.09 0.14 0.14 -0.04 2.97 3.12 1pbhA1 CYS 42 HB3 -0.06 -0.12 -0.29 -0.04 2.97 2.45 1pbhA1 GLY 43 H 0.09 0.15 -0.07 -0.55 8.43 8.06 1pbhA1 GLY 43 HA2 -0.03 0.30 0.87 -0.51 4.01 4.63 1pbhA1 GLY 43 HA3 0.02 -0.02 0.39 -0.51 4.01 3.89 1pbhA1 THR 44 H -0.06 0.74 -0.04 -0.55 8.28 8.38 1pbhA1 THR 44 HA -0.34 0.21 1.10 -0.75 4.39 4.61 1pbhA1 THR 44 HB -0.06 -0.06 -0.41 -0.04 4.32 3.74 1pbhA1 THR 44 HG23 -0.03 0.03 -0.17 -0.04 1.22 1.01 1pbhA1 PHE 45 H -0.55 0.35 0.17 -0.55 8.34 7.76 1pbhA1 PHE 45 HA -0.15 0.10 0.67 -0.75 4.62 4.49 1pbhA1 PHE 45 HB2 -0.80 0.02 -0.08 -0.04 3.15 2.24 1pbhA1 PHE 45 HB3 -0.21 0.01 -0.08 -0.04 3.06 2.74 1pbhA1 PHE 45 HD2 -1.24 0.04 -0.18 -0.04 7.28 5.86 1pbhA1 PHE 45 HE2 -0.22 0.07 -0.08 -0.04 7.38 7.11 1pbhA1 PHE 45 HZ -0.15 0.09 -0.21 -0.04 7.32 7.01 1pbhA1 LEU 46 H 0.08 0.14 0.05 -0.55 8.37 8.09 1pbhA1 LEU 46 HA 0.08 0.23 1.10 -0.75 4.35 5.01 1pbhA1 LEU 46 HB2 0.03 -0.02 0.07 -0.04 1.64 1.68 1pbhA1 LEU 46 HB3 0.04 0.02 -0.10 -0.04 1.64 1.57 1pbhA1 LEU 46 HG 0.02 0.06 -0.48 -0.04 1.64 1.21 1pbhA1 LEU 46 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 1pbhA1 LEU 46 HD23 0.03 -0.01 -0.22 -0.04 0.89 0.65 1pbhA1 GLY 47 H 0.12 0.25 0.20 -0.55 8.43 8.45 1pbhA1 GLY 47 HA2 0.07 0.04 0.27 -0.51 4.01 3.88 1pbhA1 GLY 47 HA3 0.07 0.16 0.83 -0.51 4.01 4.57 1pbhA1 GLY 48 H 0.04 0.15 0.04 -0.55 8.43 8.12 1pbhA1 GLY 48 HA2 -0.07 0.02 0.29 -0.51 4.01 3.73 1pbhA1 GLY 48 HA3 -0.04 0.25 0.89 -0.51 4.01 4.59 1pbhA1 PRO 49 HA -0.03 0.22 0.75 -0.51 4.44 4.88 1pbhA1 PRO 49 HB2 -0.02 0.05 0.06 -0.04 2.28 2.33 1pbhA1 PRO 49 HB3 -0.10 0.07 -0.17 -0.04 2.02 1.79 1pbhA1 PRO 49 HG2 0.02 -0.04 -0.06 -0.04 2.03 1.90 1pbhA1 PRO 49 HG3 -0.12 0.09 -0.07 -0.04 2.03 1.90 1pbhA1 PRO 49 HD2 0.06 0.07 0.01 -0.04 3.68 3.78 1pbhA1 PRO 49 HD3 -0.26 0.11 0.03 -0.04 3.65 3.49 1pbhA1 LYS 50 H 0.01 0.05 -0.22 -0.55 8.42 7.72 1pbhA1 LYS 50 HA 0.03 0.04 0.28 -0.75 4.32 3.92 1pbhA1 LYS 50 HB2 0.02 -0.10 0.04 -0.04 1.87 1.79 1pbhA1 LYS 50 HB3 0.02 0.02 -0.03 -0.04 1.79 1.75 1pbhA1 LYS 50 HG2 0.02 -0.04 -0.05 -0.04 1.46 1.35 1pbhA1 LYS 50 HG3 0.02 0.15 -0.10 -0.04 1.46 1.50 1pbhA1 LYS 50 HD2 0.01 0.05 -0.05 -0.04 1.69 1.66 1pbhA1 LYS 50 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.63 1pbhA1 LYS 50 HE2 0.03 -0.11 -0.05 -0.04 2.99 2.82 1pbhA1 LYS 50 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 1pbhA1 PRO 51 HA 0.05 0.15 0.58 -0.51 4.44 4.71 1pbhA1 PRO 51 HB2 0.05 -0.23 -0.20 -0.04 2.28 1.86 1pbhA1 PRO 51 HB3 0.07 0.09 -0.20 -0.04 2.02 1.94 1pbhA1 PRO 51 HG2 0.03 -0.02 -0.03 -0.04 2.03 1.96 1pbhA1 PRO 51 HG3 0.08 0.15 -0.02 -0.04 2.03 2.20 1pbhA1 PRO 51 HD2 0.01 0.05 0.04 -0.04 3.68 3.74 1pbhA1 PRO 51 HD3 0.04 0.05 0.12 -0.04 3.65 3.82 1pbhA1 PRO 52 HA 0.03 0.03 0.23 -0.51 4.44 4.21 1pbhA1 PRO 52 HB2 0.07 0.04 0.02 -0.04 2.28 2.37 1pbhA1 PRO 52 HB3 0.03 0.01 0.16 -0.04 2.02 2.17 1pbhA1 PRO 52 HG2 0.05 0.07 0.04 -0.04 2.03 2.15 1pbhA1 PRO 52 HG3 0.03 0.02 0.11 -0.04 2.03 2.15 1pbhA1 PRO 52 HD2 0.07 0.19 -0.09 -0.04 3.68 3.80 1pbhA1 PRO 52 HD3 0.04 0.16 0.20 -0.04 3.65 4.00 1pbhA1 GLN 53 H 0.03 0.16 0.07 -0.55 8.47 8.17 1pbhA1 GLN 53 HE21 0.01 -0.08 -0.22 -0.04 6.97 6.64 1pbhA1 GLN 53 HE22 0.02 0.42 0.04 -0.04 7.69 8.13 1pbhA1 GLN 53 HA 0.03 0.34 0.62 -0.75 4.36 4.60 1pbhA1 GLN 53 HB2 0.00 -0.07 -0.00 -0.04 2.15 2.04 1pbhA1 GLN 53 HB3 0.00 -0.04 -0.13 -0.04 2.02 1.81 1pbhA1 GLN 53 HG2 0.02 0.28 -0.58 -0.04 2.40 2.08 1pbhA1 GLN 53 HG3 0.01 -0.07 -0.16 -0.04 2.39 2.13 1pbhA1 ARG 54 H 0.02 0.84 0.15 -0.55 8.46 8.91 1pbhA1 ARG 54 HA -0.25 0.06 0.43 -0.75 4.34 3.82 1pbhA1 ARG 54 HB2 -1.13 0.03 -0.07 -0.04 1.90 0.69 1pbhA1 ARG 54 HB3 -0.09 0.03 0.05 -0.04 1.80 1.76 1pbhA1 ARG 54 HG2 -0.28 0.05 -0.12 -0.04 1.67 1.28 1pbhA1 ARG 54 HG3 -0.11 -0.12 -0.14 -0.04 1.67 1.26 1pbhA1 ARG 54 HD2 -0.13 -0.03 -0.27 -0.04 3.22 2.76 1pbhA1 ARG 54 HD3 -0.23 0.02 -0.24 -0.04 3.22 2.74 1pbhA1 VAL 55 H -0.07 0.32 0.23 -0.55 8.24 8.17 1pbhA1 VAL 55 HA -0.01 -0.00 0.46 -0.75 4.13 3.82 1pbhA1 VAL 55 HB -0.01 0.01 0.09 -0.04 2.12 2.17 1pbhA1 VAL 55 HG13 -0.02 0.02 0.12 -0.04 0.97 1.05 1pbhA1 VAL 55 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.86 1pbhA1 MET 56 H -0.01 0.30 0.20 -0.55 8.47 8.41 1pbhA1 MET 56 HA 0.01 0.03 0.23 -0.75 4.52 4.04 1pbhA1 MET 56 HB2 -0.01 -0.11 0.09 -0.04 2.15 2.08 1pbhA1 MET 56 HB3 -0.02 0.04 -0.15 -0.04 2.03 1.86 1pbhA1 MET 56 HG2 -0.01 0.10 0.11 -0.04 2.63 2.79 1pbhA1 MET 56 HG3 -0.00 -0.02 0.02 -0.04 2.56 2.52 1pbhA1 MET 56 HE3 0.03 0.00 -0.28 -0.04 2.10 1.82 1pbhA1 PHE 57 H 0.12 0.15 0.05 -0.55 8.34 8.11 1pbhA1 PHE 57 HA -0.01 0.10 0.58 -0.75 4.62 4.54 1pbhA1 PHE 57 HB2 -0.01 0.02 0.10 -0.04 3.15 3.22 1pbhA1 PHE 57 HB3 -0.01 -0.01 0.19 -0.04 3.06 3.19 1pbhA1 PHE 57 HD2 -0.00 -0.01 -0.00 -0.04 7.28 7.23 1pbhA1 PHE 57 HE2 -0.00 -0.05 -0.03 -0.04 7.38 7.25 1pbhA1 PHE 57 HZ -0.00 -0.07 -0.03 -0.04 7.32 7.18 1pbhA1 THR 58 H -0.07 0.48 -0.08 -0.55 8.28 8.07 1pbhA1 THR 58 HA -0.30 0.16 0.67 -0.75 4.39 4.17 1pbhA1 THR 58 HB -0.12 -0.05 -0.10 -0.04 4.32 4.00 1pbhA1 THR 58 HG23 -0.09 -0.02 -0.20 -0.04 1.22 0.87 1pbhA1 GLU 59 H -0.42 0.23 -0.53 -0.55 8.60 7.33 1pbhA1 GLU 59 HA -0.13 -0.05 0.26 -0.75 4.29 3.62 1pbhA1 GLU 59 HB2 -0.05 0.21 0.36 -0.04 2.09 2.57 1pbhA1 GLU 59 HB3 -0.13 -0.00 -0.17 -0.04 1.99 1.65 1pbhA1 GLU 59 HG2 -0.02 -0.06 -0.04 -0.04 2.34 2.18 1pbhA1 GLU 59 HG3 0.03 -0.01 0.02 -0.04 2.34 2.35 1pbhA1 ASP 60 H -0.12 0.08 0.02 -0.55 8.40 7.83 1pbhA1 ASP 60 HA -0.06 -0.00 0.31 -0.75 4.63 4.12 1pbhA1 ASP 60 HB2 0.01 -0.04 -0.07 -0.04 2.71 2.57 1pbhA1 ASP 60 HB3 -0.03 0.40 0.12 -0.04 2.70 3.15 1pbhA1 LEU 61 H -0.11 0.09 -0.18 -0.55 8.37 7.62 1pbhA1 LEU 61 HA -0.09 0.14 0.23 -0.75 4.35 3.88 1pbhA1 LEU 61 HB2 -0.10 0.08 0.11 -0.04 1.64 1.69 1pbhA1 LEU 61 HB3 -0.19 0.25 -0.02 -0.04 1.64 1.65 1pbhA1 LEU 61 HG -0.13 -0.07 0.09 -0.04 1.64 1.50 1pbhA1 LEU 61 HD13 -0.09 0.06 0.01 -0.04 0.93 0.87 1pbhA1 LEU 61 HD23 -0.20 -0.04 -0.07 -0.04 0.89 0.54 1pbhA1 LYS 62 H -0.07 0.17 -0.03 -0.55 8.42 7.93 1pbhA1 LYS 62 HA -0.07 0.07 0.64 -0.75 4.32 4.20 1pbhA1 LYS 62 HB2 -0.05 0.07 0.15 -0.04 1.87 2.00 1pbhA1 LYS 62 HB3 -0.04 -0.01 0.10 -0.04 1.79 1.79 1pbhA1 LYS 62 HG2 -0.05 -0.11 0.11 -0.04 1.46 1.36 1pbhA1 LYS 62 HG3 -0.04 0.06 0.06 -0.04 1.46 1.50 1pbhA1 LYS 62 HD2 -0.01 0.04 0.00 -0.04 1.69 1.68 1pbhA1 LYS 62 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 1pbhA1 LYS 62 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1pbhA1 LYS 62 HE3 -0.04 -0.09 -0.02 -0.04 2.99 2.81 1pbhA1 LEU 1 H -0.11 0.33 0.06 -0.55 8.37 8.11 1pbhA1 LEU 1 HA -0.30 0.07 0.32 -0.75 4.35 3.68 1pbhA1 LEU 1 HB2 -0.06 -0.08 0.05 -0.04 1.64 1.52 1pbhA1 LEU 1 HB3 0.13 0.13 -0.04 -0.04 1.64 1.82 1pbhA1 LEU 1 HG -0.03 -0.01 -0.15 -0.04 1.64 1.41 1pbhA1 LEU 1 HD13 -0.22 -0.01 -0.11 -0.04 0.93 0.55 1pbhA1 LEU 1 HD23 -0.12 0.02 0.01 -0.04 0.89 0.75 1pbhA1 PRO 2 HA 0.03 0.09 0.54 -0.51 4.44 4.60 1pbhA1 PRO 2 HB2 0.04 0.10 0.15 -0.04 2.28 2.52 1pbhA1 PRO 2 HB3 0.05 0.02 0.13 -0.04 2.02 2.19 1pbhA1 PRO 2 HG2 0.08 -0.01 -0.07 -0.04 2.03 1.99 1pbhA1 PRO 2 HG3 0.29 0.03 0.07 -0.04 2.03 2.38 1pbhA1 PRO 2 HD2 -0.14 0.05 0.16 -0.04 3.68 3.70 1pbhA1 PRO 2 HD3 -0.28 0.18 0.12 -0.04 3.65 3.63 1pbhA1 ALA 3 H 0.04 0.12 0.16 -0.55 8.40 8.17 1pbhA1 ALA 3 HA 0.13 0.12 0.48 -0.75 4.34 4.32 1pbhA1 ALA 3 HB3 0.02 -0.01 0.06 -0.04 1.41 1.45 1pbhA1 SER 4 H -0.03 0.19 -0.01 -0.55 8.46 8.06 1pbhA1 SER 4 HA -0.26 0.14 0.50 -0.75 4.49 4.12 1pbhA1 SER 4 HB2 -0.10 -0.02 -0.03 -0.04 3.95 3.76 1pbhA1 SER 4 HB3 -0.14 0.06 0.12 -0.04 3.93 3.93 1pbhA1 PHE 5 H -0.45 0.60 0.20 -0.55 8.34 8.14 1pbhA1 PHE 5 HA -0.40 0.06 0.52 -0.75 4.62 4.05 1pbhA1 PHE 5 HB2 -0.94 0.20 -0.24 -0.04 3.15 2.14 1pbhA1 PHE 5 HB3 -2.14 -0.10 -0.12 -0.04 3.06 0.66 1pbhA1 PHE 5 HD2 -0.25 -0.06 -0.10 -0.04 7.28 6.83 1pbhA1 PHE 5 HE2 -0.24 0.10 -0.04 -0.04 7.38 7.16 1pbhA1 PHE 5 HZ -0.48 0.13 -0.03 -0.04 7.32 6.91 1pbhA1 ASP 6 H -0.93 0.26 0.08 -0.55 8.40 7.26 1pbhA1 ASP 6 HA -0.18 0.17 0.89 -0.75 4.63 4.75 1pbhA1 ASP 6 HB2 -0.20 0.06 -0.05 -0.04 2.71 2.48 1pbhA1 ASP 6 HB3 -0.29 -0.03 0.18 -0.04 2.70 2.52 1pbhA1 ALA 7 H 0.01 0.54 0.17 -0.55 8.40 8.56 1pbhA1 ALA 7 HA -0.21 0.04 0.42 -0.75 4.34 3.83 1pbhA1 ALA 7 HB3 0.54 0.06 0.19 -0.04 1.41 2.16 1pbhA1 ARG 8 H -0.05 0.01 -0.49 -0.55 8.46 7.38 1pbhA1 ARG 8 HA 0.07 0.20 0.40 -0.75 4.34 4.25 1pbhA1 ARG 8 HB2 -0.07 -0.07 -0.05 -0.04 1.90 1.66 1pbhA1 ARG 8 HB3 -0.02 0.04 -0.08 -0.04 1.80 1.70 1pbhA1 ARG 8 HG2 0.07 -0.03 -0.40 -0.04 1.67 1.27 1pbhA1 ARG 8 HG3 0.07 -0.04 -0.15 -0.04 1.67 1.51 1pbhA1 ARG 8 HD2 -0.03 -0.02 -0.07 -0.04 3.22 3.06 1pbhA1 ARG 8 HD3 0.13 0.19 -0.07 -0.04 3.22 3.42 1pbhA1 GLU 9 H -0.24 0.31 -0.20 -0.55 8.60 7.93 1pbhA1 GLU 9 HA -0.14 0.14 0.53 -0.75 4.29 4.06 1pbhA1 GLU 9 HB2 -0.33 0.02 0.12 -0.04 2.09 1.87 1pbhA1 GLU 9 HB3 -0.21 0.00 0.03 -0.04 1.99 1.77 1pbhA1 GLU 9 HG2 -0.13 0.05 -0.06 -0.04 2.34 2.16 1pbhA1 GLU 9 HG3 -0.17 -0.07 -0.02 -0.04 2.34 2.03 1pbhA1 GLN 10 H -0.47 0.18 -0.18 -0.55 8.47 7.44 1pbhA1 GLN 10 HE21 -1.17 -0.07 0.03 -0.04 6.97 5.72 1pbhA1 GLN 10 HE22 -0.76 0.15 0.04 -0.04 7.69 7.08 1pbhA1 GLN 10 HA -0.52 0.06 0.55 -0.75 4.36 3.69 1pbhA1 GLN 10 HB2 -1.01 -0.10 0.06 -0.04 2.15 1.06 1pbhA1 GLN 10 HB3 -1.52 0.04 0.15 -0.04 2.02 0.64 1pbhA1 GLN 10 HG2 -2.83 0.07 -0.07 -0.04 2.40 -0.47 1pbhA1 GLN 10 HG3 -0.99 -0.01 0.01 -0.04 2.39 1.37 1pbhA1 TRP 11 H -0.08 0.43 -0.09 -0.55 7.97 7.69 1pbhA1 TRP 11 HE1 -0.00 0.03 -0.03 -0.04 10.20 10.16 1pbhA1 TRP 11 HA -0.05 0.19 0.88 -0.75 4.62 4.88 1pbhA1 TRP 11 HB2 -0.03 0.05 0.23 -0.04 3.23 3.43 1pbhA1 TRP 11 HB3 -0.04 -0.06 0.07 -0.04 3.23 3.17 1pbhA1 TRP 11 HD1 -0.04 0.01 -0.00 -0.04 7.22 7.14 1pbhA1 TRP 11 HE3 -0.00 0.18 0.17 -0.04 7.59 7.90 1pbhA1 TRP 11 HZ2 -0.01 0.17 -0.07 -0.04 7.44 7.49 1pbhA1 TRP 11 HZ3 0.23 -0.10 0.11 -0.04 7.13 7.33 1pbhA1 TRP 11 HH2 0.11 0.26 0.10 -0.04 7.19 7.63 1pbhA1 PRO 12 HA 0.03 0.20 0.40 -0.51 4.44 4.56 1pbhA1 PRO 12 HB2 0.01 -0.04 -0.04 -0.04 2.28 2.16 1pbhA1 PRO 12 HB3 -0.03 0.06 0.05 -0.04 2.02 2.06 1pbhA1 PRO 12 HG2 0.02 -0.04 -0.00 -0.04 2.03 1.96 1pbhA1 PRO 12 HG3 -0.03 0.04 0.01 -0.04 2.03 2.01 1pbhA1 PRO 12 HD2 -0.03 0.23 0.14 -0.04 3.68 3.98 1pbhA1 PRO 12 HD3 -0.10 0.30 -0.65 -0.04 3.65 3.15 1pbhA1 GLN 13 H 0.09 0.16 -0.35 -0.55 8.47 7.82 1pbhA1 GLN 13 HE21 0.28 -0.01 0.02 -0.04 6.97 7.22 1pbhA1 GLN 13 HE22 0.05 -0.08 -0.19 -0.04 7.69 7.43 1pbhA1 GLN 13 HA 0.08 0.13 0.66 -0.75 4.36 4.47 1pbhA1 GLN 13 HB2 0.18 -0.02 0.11 -0.04 2.15 2.38 1pbhA1 GLN 13 HB3 0.12 -0.03 0.04 -0.04 2.02 2.11 1pbhA1 GLN 13 HG2 0.07 -0.08 -0.61 -0.04 2.40 1.74 1pbhA1 GLN 13 HG3 0.01 0.31 -0.02 -0.04 2.39 2.65 1pbhA1 CYS 14 H 0.11 0.40 -0.58 -0.55 8.50 7.88 1pbhA1 CYS 14 HA 0.03 0.12 0.73 -0.75 4.58 4.70 1pbhA1 CYS 14 HB2 0.10 0.16 0.15 -0.04 2.97 3.34 1pbhA1 CYS 14 HB3 -0.03 -0.06 0.10 -0.04 2.97 2.93 1pbhA1 PRO 15 HA 0.04 0.12 0.43 -0.51 4.44 4.52 1pbhA1 PRO 15 HB2 0.02 -0.01 -0.06 -0.04 2.28 2.19 1pbhA1 PRO 15 HB3 0.03 0.11 0.03 -0.04 2.02 2.15 1pbhA1 PRO 15 HG2 0.01 -0.06 -0.06 -0.04 2.03 1.88 1pbhA1 PRO 15 HG3 0.02 0.07 -0.02 -0.04 2.03 2.07 1pbhA1 PRO 15 HD2 0.02 0.10 0.17 -0.04 3.68 3.93 1pbhA1 PRO 15 HD3 0.04 0.33 -0.30 -0.04 3.65 3.68 1pbhA1 THR 16 H -0.00 0.18 -0.34 -0.55 8.28 7.57 1pbhA1 THR 16 HA -0.02 0.03 0.37 -0.75 4.39 4.01 1pbhA1 THR 16 HB -0.07 0.10 -0.18 -0.04 4.32 4.12 1pbhA1 THR 16 HG23 -0.08 0.01 -0.04 -0.04 1.22 1.07 1pbhA1 ILE 17 H 0.03 0.30 -0.51 -0.55 8.25 7.52 1pbhA1 ILE 17 HA 0.04 0.10 0.42 -0.75 4.18 3.99 1pbhA1 ILE 17 HB 0.09 0.16 0.09 -0.04 1.89 2.19 1pbhA1 ILE 17 HG12 0.02 -0.06 0.02 -0.04 1.49 1.42 1pbhA1 ILE 17 HG13 0.01 -0.11 0.03 -0.04 1.21 1.10 1pbhA1 ILE 17 HG23 0.15 -0.02 -0.23 -0.04 0.93 0.78 1pbhA1 ILE 17 HD13 0.17 0.07 0.07 -0.04 0.88 1.14 1pbhA1 LYS 18 H 0.07 0.34 -0.31 -0.55 8.42 7.96 1pbhA1 LYS 18 HA 0.22 0.06 0.47 -0.75 4.32 4.31 1pbhA1 LYS 18 HB2 0.08 0.04 -0.00 -0.04 1.87 1.95 1pbhA1 LYS 18 HB3 0.11 -0.05 0.04 -0.04 1.79 1.85 1pbhA1 LYS 18 HG2 0.06 -0.05 -0.05 -0.04 1.46 1.37 1pbhA1 LYS 18 HG3 0.05 0.03 0.09 -0.04 1.46 1.59 1pbhA1 LYS 18 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.63 1pbhA1 LYS 18 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1pbhA1 LYS 18 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.96 1pbhA1 LYS 18 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1pbhA1 GLU 19 H 0.05 0.14 -0.26 -0.55 8.60 7.98 1pbhA1 GLU 19 HA 0.04 -0.05 0.40 -0.75 4.29 3.92 1pbhA1 GLU 19 HB2 0.00 -0.03 0.06 -0.04 2.09 2.09 1pbhA1 GLU 19 HB3 -0.02 0.16 0.09 -0.04 1.99 2.18 1pbhA1 GLU 19 HG2 -0.05 -0.02 -0.45 -0.04 2.34 1.78 1pbhA1 GLU 19 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1pbhA1 ILE 20 H -0.00 0.12 0.21 -0.55 8.25 8.03 1pbhA1 ILE 20 HA -0.15 0.20 0.83 -0.75 4.18 4.30 1pbhA1 ILE 20 HB -0.02 -0.10 0.09 -0.04 1.89 1.82 1pbhA1 ILE 20 HG12 -0.21 0.14 -0.09 -0.04 1.49 1.29 1pbhA1 ILE 20 HG13 -0.24 0.28 0.16 -0.04 1.21 1.36 1pbhA1 ILE 20 HG23 -0.04 0.04 -0.30 -0.04 0.93 0.58 1pbhA1 ILE 20 HD13 -0.94 0.02 -0.02 -0.04 0.88 -0.10 1pbhA1 ARG 21 H -0.03 0.29 0.14 -0.55 8.46 8.31 1pbhA1 ARG 21 HA 0.03 0.20 0.89 -0.75 4.34 4.71 1pbhA1 ARG 21 HB2 0.12 0.02 -0.01 -0.04 1.90 1.99 1pbhA1 ARG 21 HB3 0.07 -0.08 0.10 -0.04 1.80 1.85 1pbhA1 ARG 21 HG2 -0.06 0.02 -0.37 -0.04 1.67 1.22 1pbhA1 ARG 21 HG3 -0.11 0.11 -0.19 -0.04 1.67 1.44 1pbhA1 ARG 21 HD2 -0.44 -0.02 -0.06 -0.04 3.22 2.66 1pbhA1 ARG 21 HD3 -0.18 -0.07 -0.07 -0.04 3.22 2.86 1pbhA1 ASP 22 H 0.14 0.27 0.15 -0.55 8.40 8.41 1pbhA1 ASP 22 HA 0.10 0.20 0.76 -0.75 4.63 4.94 1pbhA1 ASP 22 HB2 0.12 0.01 -0.09 -0.04 2.71 2.71 1pbhA1 ASP 22 HB3 0.14 0.05 0.10 -0.04 2.70 2.95 1pbhA1 GLN 23 H -0.07 0.58 0.34 -0.55 8.47 8.77 1pbhA1 GLN 23 HE21 0.43 0.09 0.16 -0.04 6.97 7.61 1pbhA1 GLN 23 HE22 0.20 -0.09 0.03 -0.04 7.69 7.78 1pbhA1 GLN 23 HA -0.84 0.09 0.72 -0.75 4.36 3.58 1pbhA1 GLN 23 HB2 -0.55 -0.01 0.21 -0.04 2.15 1.77 1pbhA1 GLN 23 HB3 -1.23 -0.11 0.08 -0.04 2.02 0.72 1pbhA1 GLN 23 HG2 0.03 0.20 0.24 -0.04 2.40 2.83 1pbhA1 GLN 23 HG3 -0.12 0.29 0.03 -0.04 2.39 2.55 1pbhA1 GLY 24 H 0.07 -0.09 -0.14 -0.55 8.43 7.73 1pbhA1 GLY 24 HA2 0.13 -0.07 0.26 -0.51 4.01 3.82 1pbhA1 GLY 24 HA3 0.10 0.21 0.28 -0.51 4.01 4.10 1pbhA1 SER 25 H 0.08 0.25 0.04 -0.55 8.46 8.28 1pbhA1 SER 25 HA -0.05 0.08 0.50 -0.75 4.49 4.26 1pbhA1 SER 25 HB2 0.07 0.22 0.29 -0.04 3.95 4.48 1pbhA1 SER 25 HB3 0.14 -0.18 0.21 -0.04 3.93 4.07 1pbhA1 CYS 26 H -0.06 0.56 -0.74 -0.55 8.50 7.71 1pbhA1 CYS 26 HA -0.01 0.15 0.68 -0.75 4.58 4.64 1pbhA1 CYS 26 HB2 -0.01 0.01 -0.17 -0.04 2.97 2.77 1pbhA1 CYS 26 HB3 0.04 0.40 0.11 -0.04 2.97 3.49 1pbhA1 GLY 27 H -0.01 0.65 0.12 -0.55 8.43 8.65 1pbhA1 GLY 27 HA2 -0.05 0.29 0.66 -0.51 4.01 4.40 1pbhA1 GLY 27 HA3 0.00 0.03 0.32 -0.51 4.01 3.84 1pbhA1 SER 28 H -0.19 0.80 -0.34 -0.55 8.46 8.19 1pbhA1 SER 28 HA -0.48 0.19 0.49 -0.75 4.49 3.94 1pbhA1 SER 28 HB2 -0.07 -0.07 0.07 -0.04 3.95 3.84 1pbhA1 SER 28 HB3 -0.04 -0.01 -0.11 -0.04 3.93 3.73 1pbhA1 CYS 29 H -0.23 0.27 -0.27 -0.55 8.50 7.72 1pbhA1 CYS 29 HA -0.27 0.04 0.35 -0.75 4.58 3.94 1pbhA1 CYS 29 HB2 -0.40 0.07 0.10 -0.04 2.97 2.69 1pbhA1 CYS 29 HB3 -0.10 0.16 0.19 -0.04 2.97 3.18 1pbhA1 TRP 30 H -0.14 0.33 -0.33 -0.55 7.97 7.28 1pbhA1 TRP 30 HE1 -0.15 0.42 -0.12 -0.04 10.20 10.31 1pbhA1 TRP 30 HA -0.08 0.03 0.41 -0.75 4.62 4.23 1pbhA1 TRP 30 HB2 -0.08 -0.07 -0.27 -0.04 3.23 2.78 1pbhA1 TRP 30 HB3 -0.18 0.13 0.10 -0.04 3.23 3.24 1pbhA1 TRP 30 HD1 -0.25 0.51 0.21 -0.04 7.22 7.65 1pbhA1 TRP 30 HE3 -0.02 -0.05 -0.56 -0.04 7.59 6.92 1pbhA1 TRP 30 HZ2 -0.05 -0.03 -0.03 -0.04 7.44 7.30 1pbhA1 TRP 30 HZ3 -0.02 -0.01 -0.18 -0.04 7.13 6.87 1pbhA1 TRP 30 HH2 -0.06 0.11 -0.11 -0.04 7.19 7.09 1pbhA1 ALA 31 H -1.37 0.27 -0.36 -0.55 8.40 6.39 1pbhA1 ALA 31 HA -0.45 0.04 0.46 -0.75 4.34 3.63 1pbhA1 ALA 31 HB3 -1.08 0.05 0.05 -0.04 1.41 0.39 1pbhA1 PHE 32 H -0.08 0.25 -0.26 -0.55 8.34 7.70 1pbhA1 PHE 32 HA -0.31 0.04 0.41 -0.75 4.62 4.01 1pbhA1 PHE 32 HB2 -0.26 -0.03 0.16 -0.04 3.15 2.98 1pbhA1 PHE 32 HB3 -0.22 0.02 -0.09 -0.04 3.06 2.73 1pbhA1 PHE 32 HD2 -0.32 0.10 -0.14 -0.04 7.28 6.87 1pbhA1 PHE 32 HE2 -0.38 -0.04 -0.19 -0.04 7.38 6.73 1pbhA1 PHE 32 HZ -1.81 0.06 -0.02 -0.04 7.32 5.50 1pbhA1 GLY 33 H -0.03 0.65 -0.01 -0.55 8.43 8.49 1pbhA1 GLY 33 HA2 -0.04 0.02 0.14 -0.51 4.01 3.62 1pbhA1 GLY 33 HA3 0.01 0.09 0.17 -0.51 4.01 3.77 1pbhA1 ALA 34 H -0.08 0.24 -0.57 -0.55 8.40 7.43 1pbhA1 ALA 34 HA -0.38 0.02 0.24 -0.75 4.34 3.47 1pbhA1 ALA 34 HB3 -0.49 0.05 0.06 -0.04 1.41 0.99 1pbhA1 VAL 35 H -0.44 0.65 -0.02 -0.55 8.24 7.89 1pbhA1 VAL 35 HA -0.63 -0.01 0.27 -0.75 4.13 3.00 1pbhA1 VAL 35 HB -0.41 -0.07 -0.13 -0.04 2.12 1.47 1pbhA1 VAL 35 HG13 -0.38 0.12 -0.08 -0.04 0.97 0.58 1pbhA1 VAL 35 HG23 -0.49 -0.01 -0.19 -0.04 0.95 0.22 1pbhA1 GLU 36 H -0.30 0.70 -0.36 -0.55 8.60 8.09 1pbhA1 GLU 36 HA -0.23 -0.00 0.36 -0.75 4.29 3.66 1pbhA1 GLU 36 HB2 -0.13 0.08 0.03 -0.04 2.09 2.03 1pbhA1 GLU 36 HB3 -0.11 0.04 -0.06 -0.04 1.99 1.81 1pbhA1 GLU 36 HG2 -0.21 -0.06 -0.06 -0.04 2.34 1.97 1pbhA1 GLU 36 HG3 -0.22 0.13 -0.14 -0.04 2.34 2.06 1pbhA1 ALA 37 H -0.15 0.56 -0.10 -0.55 8.40 8.15 1pbhA1 ALA 37 HA -0.06 0.03 0.46 -0.75 4.34 4.02 1pbhA1 ALA 37 HB3 0.17 0.06 -0.06 -0.04 1.41 1.54 1pbhA1 ILE 38 H -0.48 0.64 -0.02 -0.55 8.25 7.84 1pbhA1 ILE 38 HA -0.51 0.03 0.25 -0.75 4.18 3.19 1pbhA1 ILE 38 HB -0.80 0.01 0.04 -0.04 1.89 1.10 1pbhA1 ILE 38 HG12 -1.99 -0.03 -0.07 -0.04 1.49 -0.64 1pbhA1 ILE 38 HG13 -1.87 0.20 -0.06 -0.04 1.21 -0.56 1pbhA1 ILE 38 HG23 -1.03 -0.01 -0.25 -0.04 0.93 -0.39 1pbhA1 ILE 38 HD13 -1.82 -0.03 -0.19 -0.04 0.88 -1.21 1pbhA1 SER 39 H -0.33 0.49 -0.49 -0.55 8.46 7.57 1pbhA1 SER 39 HA -0.23 0.01 0.46 -0.75 4.49 3.97 1pbhA1 SER 39 HB2 -0.19 0.25 0.20 -0.04 3.95 4.17 1pbhA1 SER 39 HB3 -0.16 -0.05 0.17 -0.04 3.93 3.84 1pbhA1 ASP 40 H -0.16 0.41 -0.16 -0.55 8.40 7.93 1pbhA1 ASP 40 HA -0.13 -0.10 0.35 -0.75 4.63 4.00 1pbhA1 ASP 40 HB2 -0.16 0.10 0.24 -0.04 2.71 2.86 1pbhA1 ASP 40 HB3 -0.17 -0.04 0.04 -0.04 2.70 2.49 1pbhA1 ARG 41 H -0.19 0.61 0.03 -0.55 8.46 8.35 1pbhA1 ARG 41 HA -0.49 0.02 0.37 -0.75 4.34 3.49 1pbhA1 ARG 41 HB2 -0.11 0.02 0.03 -0.04 1.90 1.80 1pbhA1 ARG 41 HB3 -0.21 -0.03 0.08 -0.04 1.80 1.60 1pbhA1 ARG 41 HG2 -0.26 0.13 0.16 -0.04 1.67 1.66 1pbhA1 ARG 41 HG3 -0.10 0.05 0.04 -0.04 1.67 1.62 1pbhA1 ARG 41 HD2 0.12 -0.19 0.01 -0.04 3.22 3.11 1pbhA1 ARG 41 HD3 0.07 0.06 0.14 -0.04 3.22 3.44 1pbhA1 ILE 42 H -0.13 0.41 -0.54 -0.55 8.25 7.44 1pbhA1 ILE 42 HA 0.08 0.00 0.52 -0.75 4.18 4.02 1pbhA1 ILE 42 HB -0.07 0.16 0.25 -0.04 1.89 2.18 1pbhA1 ILE 42 HG12 0.22 -0.06 -0.00 -0.04 1.49 1.60 1pbhA1 ILE 42 HG13 0.04 0.16 0.04 -0.04 1.21 1.40 1pbhA1 ILE 42 HG23 0.06 0.02 -0.07 -0.04 0.93 0.90 1pbhA1 ILE 42 HD13 -0.08 -0.03 -0.08 -0.04 0.88 0.65 1pbhA1 CYS 43 H -0.09 0.37 0.12 -0.55 8.50 8.35 1pbhA1 CYS 43 HA -0.01 0.15 0.29 -0.75 4.58 4.26 1pbhA1 CYS 43 HB2 -0.04 -0.06 0.13 -0.04 2.97 2.96 1pbhA1 CYS 43 HB3 -0.10 0.15 0.19 -0.04 2.97 3.17 1pbhA1 ILE 44 H -0.25 0.46 -0.38 -0.55 8.25 7.53 1pbhA1 ILE 44 HA -0.25 -0.04 0.45 -0.75 4.18 3.58 1pbhA1 ILE 44 HB -0.67 0.07 0.08 -0.04 1.89 1.33 1pbhA1 ILE 44 HG12 -1.42 -0.06 -0.04 -0.04 1.49 -0.07 1pbhA1 ILE 44 HG13 -0.57 0.03 -0.13 -0.04 1.21 0.50 1pbhA1 ILE 44 HG23 -0.44 0.00 -0.24 -0.04 0.93 0.21 1pbhA1 ILE 44 HD13 -1.30 0.00 -0.10 -0.04 0.88 -0.55 1pbhA1 HIS 45 H -0.20 0.77 0.05 -0.55 8.41 8.49 1pbhA1 HIS 45 HA -0.00 0.07 0.79 -0.75 4.63 4.74 1pbhA1 HIS 45 HB2 0.05 0.12 0.16 -0.04 3.26 3.55 1pbhA1 HIS 45 HB3 0.04 -0.10 0.11 -0.04 3.20 3.21 1pbhA1 HIS 45 HD2 0.12 -0.10 0.15 -0.04 6.97 7.09 1pbhA1 HIS 45 HE1 -0.02 0.06 0.13 -0.04 7.75 7.88 1pbhA1 THR 46 H 0.06 0.73 -0.14 -0.55 8.28 8.38 1pbhA1 THR 46 HA 0.09 -0.00 0.48 -0.75 4.39 4.20 1pbhA1 THR 46 HB 0.09 0.01 0.10 -0.04 4.32 4.49 1pbhA1 THR 46 HG23 0.06 0.02 -0.05 -0.04 1.22 1.20 1pbhA1 ASN 47 H 0.08 0.18 -1.27 -0.55 8.53 6.97 1pbhA1 ASN 47 HD21 0.09 -0.05 -0.00 -0.04 7.03 7.02 1pbhA1 ASN 47 HD22 0.12 0.03 -0.06 -0.04 7.74 7.79 1pbhA1 ASN 47 HA 0.06 -0.04 0.28 -0.75 4.76 4.30 1pbhA1 ASN 47 HB2 0.08 0.28 0.29 -0.04 2.88 3.48 1pbhA1 ASN 47 HB3 0.12 -0.05 0.11 -0.04 2.79 2.93 1pbhA1 ALA 48 H 0.01 0.09 0.08 -0.55 8.40 8.03 1pbhA1 ALA 48 HA -0.04 0.46 0.55 -0.75 4.34 4.55 1pbhA1 ALA 48 HB3 0.04 -0.02 0.19 -0.04 1.41 1.58 1pbhA1 HIS 49 H 0.04 0.47 0.58 -0.55 8.41 8.96 1pbhA1 HIS 49 HA 0.04 0.02 0.49 -0.75 4.63 4.43 1pbhA1 HIS 49 HB2 0.04 0.04 -0.32 -0.04 3.26 2.98 1pbhA1 HIS 49 HB3 0.04 -0.08 0.10 -0.04 3.20 3.21 1pbhA1 HIS 49 HD2 0.04 -0.06 -0.14 -0.04 6.97 6.77 1pbhA1 HIS 49 HE1 0.04 -0.09 0.05 -0.04 7.75 7.71 1pbhA1 VAL 50 H 0.07 0.23 0.18 -0.55 8.24 8.17 1pbhA1 VAL 50 HA 0.07 0.06 0.83 -0.75 4.13 4.34 1pbhA1 VAL 50 HB 0.07 -0.03 0.12 -0.04 2.12 2.24 1pbhA1 VAL 50 HG13 0.09 0.06 -0.18 -0.04 0.97 0.90 1pbhA1 VAL 50 HG23 0.08 -0.01 -0.04 -0.04 0.95 0.93 1pbhA1 SER 51 H 0.04 0.16 0.09 -0.55 8.46 8.21 1pbhA1 SER 51 HA -0.01 0.21 0.98 -0.75 4.49 4.92 1pbhA1 SER 51 HB2 0.02 0.05 0.11 -0.04 3.95 4.10 1pbhA1 SER 51 HB3 0.00 -0.05 -0.13 -0.04 3.93 3.71 1pbhA1 VAL 52 H -0.06 0.34 0.19 -0.55 8.24 8.16 1pbhA1 VAL 52 HA -0.02 0.04 0.55 -0.75 4.13 3.95 1pbhA1 VAL 52 HB -0.00 0.15 -0.20 -0.04 2.12 2.03 1pbhA1 VAL 52 HG13 -0.32 0.01 -0.10 -0.04 0.97 0.51 1pbhA1 VAL 52 HG23 -0.08 -0.01 -0.14 -0.04 0.95 0.69 1pbhA1 GLU 53 H -0.06 0.11 0.04 -0.55 8.60 8.15 1pbhA1 GLU 53 HA -0.14 0.18 0.80 -0.75 4.29 4.38 1pbhA1 GLU 53 HB2 -0.07 -0.12 0.03 -0.04 2.09 1.90 1pbhA1 GLU 53 HB3 -0.12 0.13 -0.14 -0.04 1.99 1.82 1pbhA1 GLU 53 HG2 -0.08 0.09 -0.04 -0.04 2.34 2.27 1pbhA1 GLU 53 HG3 -0.05 -0.04 -0.15 -0.04 2.34 2.06 1pbhA1 VAL 54 H -0.22 0.23 0.10 -0.55 8.24 7.80 1pbhA1 VAL 54 HA -0.20 0.12 0.44 -0.75 4.13 3.75 1pbhA1 VAL 54 HB -0.34 0.01 0.04 -0.04 2.12 1.78 1pbhA1 VAL 54 HG13 -0.23 0.04 -0.14 -0.04 0.97 0.59 1pbhA1 VAL 54 HG23 -0.32 0.02 -0.11 -0.04 0.95 0.50 1pbhA1 SER 55 H -0.13 0.72 0.19 -0.55 8.46 8.70 1pbhA1 SER 55 HA -0.14 0.32 0.57 -0.75 4.49 4.49 1pbhA1 SER 55 HB2 -0.06 0.38 -0.36 -0.04 3.95 3.87 1pbhA1 SER 55 HB3 -0.04 0.00 0.10 -0.04 3.93 3.95 1pbhA1 ALA 56 H -0.28 0.39 0.25 -0.55 8.40 8.23 1pbhA1 ALA 56 HA -0.34 0.12 0.33 -0.75 4.34 3.69 1pbhA1 ALA 56 HB3 -0.86 0.02 0.01 -0.04 1.41 0.54 1pbhA1 GLU 57 H -0.00 0.11 -0.43 -0.55 8.60 7.73 1pbhA1 GLU 57 HA 0.14 0.08 0.41 -0.75 4.29 4.17 1pbhA1 GLU 57 HB2 0.17 -0.07 -0.12 -0.04 2.09 2.03 1pbhA1 GLU 57 HB3 0.05 0.14 -0.08 -0.04 1.99 2.06 1pbhA1 GLU 57 HG2 0.01 0.10 -0.25 -0.04 2.34 2.16 1pbhA1 GLU 57 HG3 0.02 -0.02 -0.31 -0.04 2.34 2.00 1pbhA1 ASP 58 H 0.02 0.14 -0.20 -0.55 8.40 7.82 1pbhA1 ASP 58 HA 0.11 0.06 0.24 -0.75 4.63 4.28 1pbhA1 ASP 58 HB2 0.07 0.02 0.11 -0.04 2.71 2.87 1pbhA1 ASP 58 HB3 0.08 0.11 0.04 -0.04 2.70 2.89 1pbhA1 LEU 59 H 0.03 0.29 -0.41 -0.55 8.37 7.73 1pbhA1 LEU 59 HA 0.32 0.13 0.40 -0.75 4.35 4.44 1pbhA1 LEU 59 HB2 0.09 0.06 -0.02 -0.04 1.64 1.72 1pbhA1 LEU 59 HB3 -0.10 0.03 0.04 -0.04 1.64 1.57 1pbhA1 LEU 59 HG -0.05 -0.02 -0.31 -0.04 1.64 1.22 1pbhA1 LEU 59 HD13 0.36 -0.00 -0.01 -0.04 0.93 1.24 1pbhA1 LEU 59 HD23 -0.12 0.01 -0.01 -0.04 0.89 0.72 1pbhA1 LEU 60 H -0.05 0.42 -0.18 -0.55 8.37 8.01 1pbhA1 LEU 60 HA -0.08 -0.03 0.34 -0.75 4.35 3.84 1pbhA1 LEU 60 HB2 -0.05 0.08 0.17 -0.04 1.64 1.80 1pbhA1 LEU 60 HB3 0.05 0.02 0.26 -0.04 1.64 1.93 1pbhA1 LEU 60 HG 0.05 0.03 -0.18 -0.04 1.64 1.51 1pbhA1 LEU 60 HD13 0.06 -0.04 -0.14 -0.04 0.93 0.77 1pbhA1 LEU 60 HD23 0.18 -0.02 -0.05 -0.04 0.89 0.96 1pbhA1 THR 61 H 0.05 0.58 -0.18 -0.55 8.28 8.18 1pbhA1 THR 61 HA 0.05 0.10 0.49 -0.75 4.39 4.28 1pbhA1 THR 61 HB 0.01 0.12 -0.31 -0.04 4.32 4.11 1pbhA1 THR 61 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 1pbhA1 CYS 62 H 0.06 0.38 -0.22 -0.55 8.50 8.17 1pbhA1 CYS 62 HA 0.04 0.14 0.95 -0.75 4.58 4.95 1pbhA1 CYS 62 HB2 0.26 0.35 0.11 -0.04 2.97 3.65 1pbhA1 CYS 62 HB3 0.24 -0.02 0.09 -0.04 2.97 3.23 1pbhA1 CYS 63 H -0.14 0.31 -0.19 -0.55 8.50 7.94 1pbhA1 CYS 63 HA -1.26 0.10 0.47 -0.75 4.58 3.14 1pbhA1 CYS 63 HB2 -0.54 0.08 0.12 -0.04 2.97 2.59 1pbhA1 CYS 63 HB3 -0.07 -0.04 0.14 -0.04 2.97 2.96 1pbhA1 GLY 64 H -0.06 0.17 -0.00 -0.55 8.43 7.99 1pbhA1 GLY 64 HA2 -0.02 0.09 0.24 -0.51 4.01 3.81 1pbhA1 GLY 64 HA3 -0.05 0.25 0.93 -0.51 4.01 4.63 1pbhA1 SER 65 H -0.01 0.20 0.17 -0.55 8.46 8.26 1pbhA1 SER 65 HA 0.00 0.27 0.43 -0.75 4.49 4.44 1pbhA1 SER 65 HB2 -0.00 0.03 0.03 -0.04 3.95 3.97 1pbhA1 SER 65 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 1pbhA1 MET 66 H -0.03 0.06 -0.55 -0.55 8.47 7.40 1pbhA1 MET 66 HA -0.03 0.04 0.27 -0.75 4.52 4.04 1pbhA1 MET 66 HB2 -0.01 0.01 -0.02 -0.04 2.15 2.09 1pbhA1 MET 66 HB3 -0.05 0.01 -0.12 -0.04 2.03 1.84 1pbhA1 MET 66 HG2 0.02 -0.02 -0.06 -0.04 2.63 2.53 1pbhA1 MET 66 HG3 0.03 -0.01 -0.02 -0.04 2.56 2.51 1pbhA1 MET 66 HE3 0.17 0.01 -0.03 -0.04 2.10 2.22 1pbhA1 CYS 67 H -0.09 0.39 -0.24 -0.55 8.50 8.01 1pbhA1 CYS 67 HA -0.16 0.08 0.62 -0.75 4.58 4.36 1pbhA1 CYS 67 HB2 -0.14 0.06 -0.02 -0.04 2.97 2.83 1pbhA1 CYS 67 HB3 -0.89 -0.09 -0.01 -0.04 2.97 1.94 1pbhA1 GLY 68 H -0.07 0.20 -0.47 -0.55 8.43 7.54 1pbhA1 GLY 68 HA2 0.11 0.10 0.30 -0.51 4.01 4.01 1pbhA1 GLY 68 HA3 -0.09 0.06 0.97 -0.51 4.01 4.43 1pbhA1 ASP 69 H -0.12 0.53 0.17 -0.55 8.40 8.43 1pbhA1 ASP 69 HA 0.04 0.26 1.13 -0.75 4.63 5.30 1pbhA1 ASP 69 HB2 0.16 0.06 -0.04 -0.04 2.71 2.84 1pbhA1 ASP 69 HB3 0.08 -0.12 0.13 -0.04 2.70 2.76 1pbhA1 GLY 70 H 0.13 0.16 -0.23 -0.55 8.43 7.95 1pbhA1 GLY 70 HA2 0.38 0.16 0.30 -0.51 4.01 4.34 1pbhA1 GLY 70 HA3 0.15 -0.01 0.40 -0.51 4.01 4.04 1pbhA1 CYS 71 H 0.09 0.14 0.15 -0.55 8.50 8.33 1pbhA1 CYS 71 HA 0.08 0.03 0.05 -0.75 4.58 3.99 1pbhA1 CYS 71 HB2 0.03 0.04 -0.11 -0.04 2.97 2.89 1pbhA1 CYS 71 HB3 0.01 -0.02 0.15 -0.04 2.97 3.07 1pbhA1 ASN 72 H 0.10 0.47 -0.77 -0.55 8.53 7.78 1pbhA1 ASN 72 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.97 1pbhA1 ASN 72 HD22 0.05 0.18 0.03 -0.04 7.74 7.95 1pbhA1 ASN 72 HA 0.04 0.18 0.93 -0.75 4.76 5.16 1pbhA1 ASN 72 HB2 0.07 0.13 0.08 -0.04 2.88 3.12 1pbhA1 ASN 72 HB3 0.07 -0.05 0.15 -0.04 2.79 2.93 1pbhA1 GLY 73 H 0.07 0.32 -0.22 -0.55 8.43 8.06 1pbhA1 GLY 73 HA2 -0.32 0.16 0.27 -0.51 4.01 3.62 1pbhA1 GLY 73 HA3 -0.56 0.14 0.72 -0.51 4.01 3.80 1pbhA1 GLY 74 H -1.05 0.38 0.29 -0.55 8.43 7.51 1pbhA1 GLY 74 HA2 -1.30 0.11 0.70 -0.51 4.01 3.01 1pbhA1 GLY 74 HA3 -3.19 0.04 0.39 -0.51 4.01 0.73 1pbhA1 TYR 75 H -0.81 0.82 0.29 -0.55 8.29 8.04 1pbhA1 TYR 75 HA -0.16 0.19 0.79 -0.75 4.56 4.62 1pbhA1 TYR 75 HB2 -0.20 0.10 0.23 -0.04 3.06 3.15 1pbhA1 TYR 75 HB3 -0.05 -0.09 0.08 -0.04 2.98 2.88 1pbhA1 TYR 75 HD2 -0.04 0.16 -0.12 -0.04 7.15 7.11 1pbhA1 TYR 75 HE2 0.10 -0.01 -0.21 -0.04 6.85 6.69 1pbhA1 PRO 76 HA 0.37 0.13 0.37 -0.51 4.44 4.81 1pbhA1 PRO 76 HB2 0.18 0.06 0.09 -0.04 2.28 2.57 1pbhA1 PRO 76 HB3 0.22 0.07 0.12 -0.04 2.02 2.40 1pbhA1 PRO 76 HG2 0.09 0.06 0.10 -0.04 2.03 2.23 1pbhA1 PRO 76 HG3 0.16 -0.03 0.17 -0.04 2.03 2.29 1pbhA1 PRO 76 HD2 0.13 0.12 0.28 -0.04 3.68 4.17 1pbhA1 PRO 76 HD3 -0.06 0.34 0.57 -0.04 3.65 4.45 1pbhA1 ALA 77 H 0.20 0.17 -0.19 -0.55 8.40 8.03 1pbhA1 ALA 77 HA 0.22 0.07 0.33 -0.75 4.34 4.21 1pbhA1 ALA 77 HB3 0.11 0.06 -0.07 -0.04 1.41 1.47 1pbhA1 GLU 78 H 0.18 0.27 -0.34 -0.55 8.60 8.17 1pbhA1 GLU 78 HA 0.18 0.07 0.50 -0.75 4.29 4.30 1pbhA1 GLU 78 HB2 0.06 0.12 0.09 -0.04 2.09 2.31 1pbhA1 GLU 78 HB3 0.07 -0.07 -0.13 -0.04 1.99 1.81 1pbhA1 GLU 78 HG2 0.04 -0.11 -0.07 -0.04 2.34 2.15 1pbhA1 GLU 78 HG3 -0.04 0.24 0.04 -0.04 2.34 2.54 1pbhA1 ALA 79 H 0.31 0.44 -0.41 -0.55 8.40 8.19 1pbhA1 ALA 79 HA 0.33 0.08 0.43 -0.75 4.34 4.43 1pbhA1 ALA 79 HB3 0.16 0.03 0.07 -0.04 1.41 1.62 1pbhA1 TRP 80 H 0.32 0.38 -0.01 -0.55 7.97 8.11 1pbhA1 TRP 80 HE1 -0.04 -0.02 -0.03 -0.04 10.20 10.07 1pbhA1 TRP 80 HA 0.23 0.05 0.29 -0.75 4.62 4.44 1pbhA1 TRP 80 HB2 0.11 0.18 0.12 -0.04 3.23 3.60 1pbhA1 TRP 80 HB3 0.17 0.00 -0.04 -0.04 3.23 3.32 1pbhA1 TRP 80 HD1 0.06 0.30 0.07 -0.04 7.22 7.61 1pbhA1 TRP 80 HE3 0.15 -0.00 -0.12 -0.04 7.59 7.58 1pbhA1 TRP 80 HZ2 -0.16 0.03 -0.04 -0.04 7.44 7.23 1pbhA1 TRP 80 HZ3 -0.36 0.07 -0.07 -0.04 7.13 6.72 1pbhA1 TRP 80 HH2 -0.26 0.05 -0.10 -0.04 7.19 6.84 1pbhA1 ASN 81 H 0.38 0.27 -0.40 -0.55 8.53 8.23 1pbhA1 ASN 81 HD21 0.08 0.00 -0.04 -0.04 7.03 7.03 1pbhA1 ASN 81 HD22 0.14 0.01 -0.23 -0.04 7.74 7.62 1pbhA1 ASN 81 HA 0.24 0.05 0.31 -0.75 4.76 4.60 1pbhA1 ASN 81 HB2 0.21 0.19 0.09 -0.04 2.88 3.33 1pbhA1 ASN 81 HB3 0.20 0.09 -0.06 -0.04 2.79 2.97 1pbhA1 PHE 82 H 0.36 0.40 -0.44 -0.55 8.34 8.10 1pbhA1 PHE 82 HA 0.09 0.04 0.54 -0.75 4.62 4.54 1pbhA1 PHE 82 HB2 0.12 0.06 0.11 -0.04 3.15 3.41 1pbhA1 PHE 82 HB3 0.13 0.12 0.13 -0.04 3.06 3.40 1pbhA1 PHE 82 HD2 0.08 -0.04 -0.03 -0.04 7.28 7.25 1pbhA1 PHE 82 HE2 0.06 -0.00 -0.11 -0.04 7.38 7.29 1pbhA1 PHE 82 HZ 0.08 0.02 -0.19 -0.04 7.32 7.19 1pbhA1 TRP 83 H 0.34 0.47 -0.29 -0.55 7.97 7.94 1pbhA1 TRP 83 HE1 -0.04 0.05 -0.31 -0.04 10.20 9.86 1pbhA1 TRP 83 HA -0.27 0.03 0.34 -0.75 4.62 3.96 1pbhA1 TRP 83 HB2 -0.18 -0.01 -0.01 -0.04 3.23 2.98 1pbhA1 TRP 83 HB3 -0.05 0.26 0.16 -0.04 3.23 3.56 1pbhA1 TRP 83 HD1 -0.18 0.02 0.02 -0.04 7.22 7.04 1pbhA1 TRP 83 HE3 0.24 0.10 -0.04 -0.04 7.59 7.85 1pbhA1 TRP 83 HZ2 0.07 0.07 -0.21 -0.04 7.44 7.33 1pbhA1 TRP 83 HZ3 0.37 -0.03 -0.14 -0.04 7.13 7.29 1pbhA1 TRP 83 HH2 0.19 0.02 -0.50 -0.04 7.19 6.86 1pbhA1 THR 84 H 0.16 0.49 -0.19 -0.55 8.28 8.20 1pbhA1 THR 84 HA -0.48 0.07 0.31 -0.75 4.39 3.55 1pbhA1 THR 84 HB 0.05 0.03 -0.02 -0.04 4.32 4.34 1pbhA1 THR 84 HG23 -0.11 0.03 -0.35 -0.04 1.22 0.74 1pbhA1 ARG 85 H 0.01 0.24 -0.44 -0.55 8.46 7.71 1pbhA1 ARG 85 HA -0.00 -0.00 0.36 -0.75 4.34 3.93 1pbhA1 ARG 85 HB2 0.10 0.33 0.24 -0.04 1.90 2.54 1pbhA1 ARG 85 HB3 0.07 -0.07 0.29 -0.04 1.80 2.05 1pbhA1 ARG 85 HG2 0.19 -0.07 -0.01 -0.04 1.67 1.74 1pbhA1 ARG 85 HG3 0.09 0.01 -0.13 -0.04 1.67 1.61 1pbhA1 ARG 85 HD2 0.06 -0.05 -0.01 -0.04 3.22 3.17 1pbhA1 ARG 85 HD3 0.04 0.03 0.02 -0.04 3.22 3.27 1pbhA1 LYS 86 H -0.31 0.67 0.10 -0.55 8.42 8.34 1pbhA1 LYS 86 HA -0.03 0.15 0.92 -0.75 4.32 4.60 1pbhA1 LYS 86 HB2 -0.54 -0.04 0.07 -0.04 1.87 1.32 1pbhA1 LYS 86 HB3 -0.51 0.07 -0.16 -0.04 1.79 1.15 1pbhA1 LYS 86 HG2 0.09 -0.05 -0.01 -0.04 1.46 1.45 1pbhA1 LYS 86 HG3 0.02 -0.00 0.06 -0.04 1.46 1.50 1pbhA1 LYS 86 HD2 0.07 -0.03 -0.24 -0.04 1.69 1.46 1pbhA1 LYS 86 HD3 0.25 -0.01 -0.03 -0.04 1.68 1.86 1pbhA1 LYS 86 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.97 1pbhA1 LYS 86 HE3 0.11 -0.05 -0.01 -0.04 2.99 3.00 1pbhA1 GLY 87 H -0.44 0.19 0.14 -0.55 8.43 7.77 1pbhA1 GLY 87 HA2 -0.38 0.22 0.47 -0.51 4.01 3.81 1pbhA1 GLY 87 HA3 -1.04 0.07 0.29 -0.51 4.01 2.82 1pbhA1 LEU 88 H -0.10 0.65 0.27 -0.55 8.37 8.63 1pbhA1 LEU 88 HA -0.08 0.08 0.77 -0.75 4.35 4.37 1pbhA1 LEU 88 HB2 -0.02 0.01 0.06 -0.04 1.64 1.65 1pbhA1 LEU 88 HB3 -0.06 -0.01 0.01 -0.04 1.64 1.54 1pbhA1 LEU 88 HG 0.12 -0.04 -0.39 -0.04 1.64 1.29 1pbhA1 LEU 88 HD13 -0.22 -0.01 -0.15 -0.04 0.93 0.51 1pbhA1 LEU 88 HD23 0.09 0.08 -0.17 -0.04 0.89 0.86 1pbhA1 VAL 89 H -0.04 0.08 0.09 -0.55 8.24 7.82 1pbhA1 VAL 89 HA 0.03 0.42 0.51 -0.75 4.13 4.33 1pbhA1 VAL 89 HB -0.01 -0.16 0.14 -0.04 2.12 2.06 1pbhA1 VAL 89 HG13 -0.30 -0.01 -0.21 -0.04 0.97 0.40 1pbhA1 VAL 89 HG23 0.15 0.03 -0.04 -0.04 0.95 1.05 1pbhA1 SER 90 H -0.01 0.11 0.19 -0.55 8.46 8.20 1pbhA1 SER 90 HA -0.09 0.27 0.47 -0.75 4.49 4.38 1pbhA1 SER 90 HB2 -0.22 -0.50 0.17 -0.04 3.95 3.37 1pbhA1 SER 90 HB3 -0.04 0.02 0.14 -0.04 3.93 4.01 1pbhA1 GLY 91 H -0.09 0.50 0.15 -0.55 8.43 8.43 1pbhA1 GLY 91 HA2 -0.08 0.02 0.19 -0.51 4.01 3.62 1pbhA1 GLY 91 HA3 -0.07 0.23 0.60 -0.51 4.01 4.25 1pbhA1 GLY 92 H -0.04 0.71 0.23 -0.55 8.43 8.78 1pbhA1 GLY 92 HA2 -0.08 0.15 0.51 -0.51 4.01 4.09 1pbhA1 GLY 92 HA3 -0.03 0.00 0.41 -0.51 4.01 3.88 1pbhA1 LEU 93 H -0.01 0.10 0.14 -0.55 8.37 8.06 1pbhA1 LEU 93 HA 0.07 0.05 0.41 -0.75 4.35 4.14 1pbhA1 LEU 93 HB2 0.06 0.09 -0.05 -0.04 1.64 1.71 1pbhA1 LEU 93 HB3 0.09 -0.01 0.15 -0.04 1.64 1.84 1pbhA1 LEU 93 HG -0.00 -0.03 0.10 -0.04 1.64 1.67 1pbhA1 LEU 93 HD13 0.02 -0.02 0.07 -0.04 0.93 0.95 1pbhA1 LEU 93 HD23 0.04 0.02 0.05 -0.04 0.89 0.96 1pbhA1 TYR 94 H 0.28 0.08 0.16 -0.55 8.29 8.26 1pbhA1 TYR 94 HA 0.05 0.35 0.40 -0.75 4.56 4.60 1pbhA1 TYR 94 HB2 0.17 0.15 0.00 -0.04 3.06 3.34 1pbhA1 TYR 94 HB3 0.10 -0.10 0.12 -0.04 2.98 3.06 1pbhA1 TYR 94 HD2 0.01 0.05 -0.13 -0.04 7.15 7.04 1pbhA1 TYR 94 HE2 -0.01 0.05 -0.03 -0.04 6.85 6.82 1pbhA1 GLU 95 H -0.46 0.24 0.12 -0.55 8.60 7.96 1pbhA1 GLU 95 HA -0.64 0.01 0.31 -0.75 4.29 3.22 1pbhA1 GLU 95 HB2 -0.73 0.03 -0.37 -0.04 2.09 0.98 1pbhA1 GLU 95 HB3 -0.22 0.02 0.19 -0.04 1.99 1.94 1pbhA1 GLU 95 HG2 -0.87 0.01 0.02 -0.04 2.34 1.45 1pbhA1 GLU 95 HG3 -0.40 0.00 -0.01 -0.04 2.34 1.90 1pbhA1 SER 96 H -0.14 0.35 -0.46 -0.55 8.46 7.66 1pbhA1 SER 96 HA 0.06 0.16 0.53 -0.75 4.49 4.49 1pbhA1 SER 96 HB2 0.03 -0.02 0.01 -0.04 3.95 3.94 1pbhA1 SER 96 HB3 0.02 0.02 -0.14 -0.04 3.93 3.78 1pbhA1 HIS 97 H -0.25 0.02 -0.17 -0.55 8.41 7.47 1pbhA1 HIS 97 HA -0.01 0.03 0.18 -0.75 4.63 4.08 1pbhA1 HIS 97 HB2 0.00 0.21 0.01 -0.04 3.26 3.44 1pbhA1 HIS 97 HB3 0.01 0.00 0.12 -0.04 3.20 3.29 1pbhA1 HIS 97 HD2 -0.04 0.19 -0.43 -0.04 6.97 6.64 1pbhA1 HIS 97 HE1 -0.04 -0.02 -0.02 -0.04 7.75 7.62 1pbhA1 VAL 98 H 0.01 0.01 -0.33 -0.55 8.24 7.37 1pbhA1 VAL 98 HA 0.10 0.26 0.92 -0.75 4.13 4.66 1pbhA1 VAL 98 HB 0.01 -0.16 0.07 -0.04 2.12 2.00 1pbhA1 VAL 98 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 1pbhA1 VAL 98 HG23 0.05 0.10 -0.19 -0.04 0.95 0.87 1pbhA1 GLY 99 H 0.14 0.26 0.00 -0.55 8.43 8.29 1pbhA1 GLY 99 HA2 -0.26 0.06 0.21 -0.51 4.01 3.52 1pbhA1 GLY 99 HA3 -0.16 0.06 0.54 -0.51 4.01 3.94 1pbhA1 CYS 100 H -0.49 0.03 -0.06 -0.55 8.50 7.43 1pbhA1 CYS 100 HA -0.51 0.10 0.41 -0.75 4.58 3.83 1pbhA1 CYS 100 HB2 -0.20 0.02 0.10 -0.04 2.97 2.85 1pbhA1 CYS 100 HB3 -0.09 0.10 0.16 -0.04 2.97 3.09 1pbhA1 ARG 101 H -0.10 0.53 -0.07 -0.55 8.46 8.27 1pbhA1 ARG 101 HA -0.05 0.23 0.81 -0.75 4.34 4.57 1pbhA1 ARG 101 HB2 0.01 -0.12 0.10 -0.04 1.90 1.86 1pbhA1 ARG 101 HB3 -0.01 0.01 -0.04 -0.04 1.80 1.72 1pbhA1 ARG 101 HG2 -0.04 0.32 -0.20 -0.04 1.67 1.71 1pbhA1 ARG 101 HG3 0.07 -0.17 -0.40 -0.04 1.67 1.13 1pbhA1 ARG 101 HD2 -0.19 0.05 -0.04 -0.04 3.22 3.00 1pbhA1 ARG 101 HD3 0.11 -0.13 -0.10 -0.04 3.22 3.07 1pbhA1 PRO 102 HA -0.01 0.10 0.61 -0.51 4.44 4.64 1pbhA1 PRO 102 HB2 -0.08 -0.03 -0.08 -0.04 2.28 2.05 1pbhA1 PRO 102 HB3 -0.04 0.10 -0.10 -0.04 2.02 1.94 1pbhA1 PRO 102 HG2 -0.07 -0.04 -0.20 -0.04 2.03 1.68 1pbhA1 PRO 102 HG3 -0.06 0.15 -0.44 -0.04 2.03 1.64 1pbhA1 PRO 102 HD2 -0.06 0.11 0.03 -0.04 3.68 3.72 1pbhA1 PRO 102 HD3 -0.08 0.25 -0.59 -0.04 3.65 3.18 1pbhA1 TYR 103 H 0.14 0.46 0.04 -0.55 8.29 8.39 1pbhA1 TYR 103 HA 0.03 -0.10 0.29 -0.75 4.56 4.03 1pbhA1 TYR 103 HB2 0.03 0.07 0.11 -0.04 3.06 3.23 1pbhA1 TYR 103 HB3 0.12 -0.06 0.09 -0.04 2.98 3.09 1pbhA1 TYR 103 HD2 0.08 -0.04 -0.05 -0.04 7.15 7.10 1pbhA1 TYR 103 HE2 0.09 -0.00 -0.24 -0.04 6.85 6.65 1pbhA1 SER 104 H -0.12 0.09 0.16 -0.55 8.46 8.05 1pbhA1 SER 104 HA 0.16 0.10 0.59 -0.75 4.49 4.58 1pbhA1 SER 104 HB2 0.01 0.00 0.13 -0.04 3.95 4.04 1pbhA1 SER 104 HB3 -0.02 0.08 0.11 -0.04 3.93 4.05 1pbhA1 ILE 105 H -0.59 -0.05 -0.23 -0.55 8.25 6.83 1pbhA1 ILE 105 HA -0.23 0.18 0.72 -0.75 4.18 4.09 1pbhA1 ILE 105 HB -0.97 -0.04 0.04 -0.04 1.89 0.88 1pbhA1 ILE 105 HG12 -0.22 0.08 -0.01 -0.04 1.49 1.31 1pbhA1 ILE 105 HG13 -0.46 -0.17 -0.01 -0.04 1.21 0.53 1pbhA1 ILE 105 HG23 -0.11 0.03 -0.12 -0.04 0.93 0.69 1pbhA1 ILE 105 HD13 -0.21 0.01 -0.01 -0.04 0.88 0.63 1pbhA1 PRO 106 HA -1.15 0.07 0.51 -0.51 4.44 3.36 1pbhA1 PRO 106 HB2 -0.37 0.12 0.03 -0.04 2.28 2.02 1pbhA1 PRO 106 HB3 -1.18 -0.00 0.09 -0.04 2.02 0.89 1pbhA1 PRO 106 HG2 -0.19 -0.02 0.10 -0.04 2.03 1.88 1pbhA1 PRO 106 HG3 -0.18 0.02 0.10 -0.04 2.03 1.93 1pbhA1 PRO 106 HD2 -0.20 0.01 0.32 -0.04 3.68 3.77 1pbhA1 PRO 106 HD3 -0.26 0.37 0.26 -0.04 3.65 3.99 1pbhA1 PRO 107 HA 0.09 -0.03 0.50 -0.51 4.44 4.49 1pbhA1 PRO 107 HB2 0.10 0.05 -0.02 -0.04 2.28 2.36 1pbhA1 PRO 107 HB3 0.11 -0.02 0.08 -0.04 2.02 2.15 1pbhA1 PRO 107 HG2 0.04 0.03 -0.02 -0.04 2.03 2.04 1pbhA1 PRO 107 HG3 0.12 0.05 0.03 -0.04 2.03 2.19 1pbhA1 PRO 107 HD2 -0.38 0.10 0.22 -0.04 3.68 3.58 1pbhA1 PRO 107 HD3 -0.02 0.17 0.17 -0.04 3.65 3.92 1pbhA1 CYS 108 H 0.18 0.14 0.18 -0.55 8.50 8.46 1pbhA1 CYS 108 HA -0.00 0.24 0.85 -0.75 4.58 4.90 1pbhA1 CYS 108 HB2 -0.10 0.11 0.08 -0.04 2.97 3.02 1pbhA1 CYS 108 HB3 0.02 0.01 -0.01 -0.04 2.97 2.95 1pbhA1 GLU 109 H -0.02 0.24 0.07 -0.55 8.60 8.34 1pbhA1 GLU 109 HA -0.01 0.09 0.42 -0.75 4.29 4.04 1pbhA1 GLU 109 HB2 -0.06 0.09 0.10 -0.04 2.09 2.17 1pbhA1 GLU 109 HB3 -0.16 -0.02 0.14 -0.04 1.99 1.91 1pbhA1 GLU 109 HG2 0.01 0.00 -0.07 -0.04 2.34 2.25 1pbhA1 GLU 109 HG3 -0.01 0.03 0.01 -0.04 2.34 2.32 1pbhA1 HIS 110 H 0.06 0.37 -0.66 -0.55 8.41 7.63 1pbhA1 HIS 110 HA 0.04 0.26 0.26 -0.75 4.63 4.44 1pbhA1 HIS 110 HB2 0.38 -0.10 0.08 -0.04 3.26 3.58 1pbhA1 HIS 110 HB3 0.07 -0.04 0.09 -0.04 3.20 3.28 1pbhA1 HIS 110 HD2 -0.41 0.13 -0.26 -0.04 6.97 6.38 1pbhA1 HIS 110 HE1 0.18 -0.02 0.01 -0.04 7.75 7.87 1pbhA1 HIS 111 H -0.15 0.01 -0.40 -0.55 8.41 7.32 1pbhA1 HIS 111 HA 0.37 0.33 0.62 -0.75 4.63 5.19 1pbhA1 HIS 111 HB2 0.13 0.08 0.20 -0.04 3.26 3.64 1pbhA1 HIS 111 HB3 -0.07 -0.08 0.06 -0.04 3.20 3.07 1pbhA1 HIS 111 HD2 0.01 0.03 0.02 -0.04 6.97 6.99 1pbhA1 HIS 111 HE1 -0.06 -0.03 -0.08 -0.04 7.75 7.54 1pbhA1 VAL 112 H -0.11 0.56 -0.45 -0.55 8.24 7.69 1pbhA1 VAL 112 HA -0.40 0.09 0.62 -0.75 4.13 3.68 1pbhA1 VAL 112 HB -0.24 -0.07 0.05 -0.04 2.12 1.82 1pbhA1 VAL 112 HG13 -0.29 0.02 0.06 -0.04 0.97 0.72 1pbhA1 VAL 112 HG23 -0.75 0.04 -0.16 -0.04 0.95 0.04 1pbhA1 ASN 113 H -0.21 0.08 0.10 -0.55 8.53 7.95 1pbhA1 ASN 113 HD21 -0.09 0.04 -0.14 -0.04 7.03 6.80 1pbhA1 ASN 113 HD22 -0.15 -0.23 -0.49 -0.04 7.74 6.83 1pbhA1 ASN 113 HA -0.12 -0.05 0.39 -0.75 4.76 4.24 1pbhA1 ASN 113 HB2 -0.06 -0.15 0.03 -0.04 2.88 2.66 1pbhA1 ASN 113 HB3 -0.10 0.06 0.11 -0.04 2.79 2.82 1pbhA1 GLY 114 H -0.04 0.08 0.13 -0.55 8.43 8.05 1pbhA1 GLY 114 HA2 0.00 0.25 0.54 -0.51 4.01 4.29 1pbhA1 GLY 114 HA3 0.00 -0.03 0.31 -0.51 4.01 3.78 1pbhA1 SER 115 H -0.03 -0.03 -0.17 -0.55 8.46 7.69 1pbhA1 SER 115 HA -0.02 0.14 0.53 -0.75 4.49 4.39 1pbhA1 SER 115 HB2 -0.02 0.04 -0.00 -0.04 3.95 3.93 1pbhA1 SER 115 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.90 1pbhA1 ARG 116 H -0.03 -0.02 -0.34 -0.55 8.46 7.52 1pbhA1 ARG 116 HA -0.02 0.08 0.54 -0.75 4.34 4.19 1pbhA1 ARG 116 HB2 -0.03 0.06 0.09 -0.04 1.90 1.98 1pbhA1 ARG 116 HB3 -0.03 -0.09 0.02 -0.04 1.80 1.66 1pbhA1 ARG 116 HG2 -0.05 -0.15 -0.11 -0.04 1.67 1.32 1pbhA1 ARG 116 HG3 -0.03 0.08 -0.17 -0.04 1.67 1.51 1pbhA1 ARG 116 HD2 -0.04 -0.07 -0.04 -0.04 3.22 3.02 1pbhA1 ARG 116 HD3 -0.06 -0.09 -0.08 -0.04 3.22 2.95 1pbhA1 PRO 117 HA -0.03 0.10 0.42 -0.51 4.44 4.41 1pbhA1 PRO 117 HB2 -0.04 -0.01 0.05 -0.04 2.28 2.24 1pbhA1 PRO 117 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1pbhA1 PRO 117 HG2 -0.02 0.02 0.07 -0.04 2.03 2.05 1pbhA1 PRO 117 HG3 -0.02 0.05 0.05 -0.04 2.03 2.06 1pbhA1 PRO 117 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 1pbhA1 PRO 117 HD3 -0.02 0.10 0.19 -0.04 3.65 3.87 1pbhA1 PRO 118 HA -0.03 0.16 0.35 -0.51 4.44 4.41 1pbhA1 PRO 118 HB2 -0.05 -0.05 -0.02 -0.04 2.28 2.11 1pbhA1 PRO 118 HB3 -0.03 -0.07 -0.07 -0.04 2.02 1.82 1pbhA1 PRO 118 HG2 -0.05 -0.01 0.05 -0.04 2.03 1.98 1pbhA1 PRO 118 HG3 -0.02 0.09 0.06 -0.04 2.03 2.12 1pbhA1 PRO 118 HD2 -0.04 0.04 0.20 -0.04 3.68 3.83 1pbhA1 PRO 118 HD3 -0.03 0.26 0.19 -0.04 3.65 4.03 1pbhA1 CYS 119 H -0.09 0.42 0.13 -0.55 8.50 8.41 1pbhA1 CYS 119 HA -0.22 0.21 0.72 -0.75 4.58 4.53 1pbhA1 CYS 119 HB2 -0.38 -0.01 0.39 -0.04 2.97 2.92 1pbhA1 CYS 119 HB3 -1.33 -0.05 0.10 -0.04 2.97 1.65 1pbhA1 THR 120 H -0.09 0.45 0.07 -0.55 8.28 8.17 1pbhA1 THR 120 HA -0.00 -0.09 0.70 -0.75 4.39 4.24 1pbhA1 THR 120 HB -0.01 -0.00 -0.04 -0.04 4.32 4.23 1pbhA1 THR 120 HG23 -0.04 0.05 -0.06 -0.04 1.22 1.12 1pbhA1 GLY 121 H 0.09 -0.12 0.02 -0.55 8.43 7.88 1pbhA1 GLY 121 HA2 0.23 0.11 0.50 -0.51 4.01 4.35 1pbhA1 GLY 121 HA3 0.07 0.12 -0.27 -0.51 4.01 3.43 1pbhA1 GLU 122 H 0.05 0.47 0.28 -0.55 8.60 8.85 1pbhA1 GLU 122 HA 0.01 0.18 0.65 -0.75 4.29 4.37 1pbhA1 GLU 122 HB2 0.00 -0.14 -0.40 -0.04 2.09 1.52 1pbhA1 GLU 122 HB3 -0.00 0.01 -0.04 -0.04 1.99 1.92 1pbhA1 GLU 122 HG2 -0.00 -0.07 -0.06 -0.04 2.34 2.16 1pbhA1 GLU 122 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.35 1pbhA1 GLY 123 H -0.00 0.22 0.22 -0.55 8.43 8.32 1pbhA1 GLY 123 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.77 1pbhA1 GLY 123 HA3 -0.01 0.25 0.90 -0.51 4.01 4.64 1pbhA1 ASP 124 H -0.02 0.28 0.20 -0.55 8.40 8.32 1pbhA1 ASP 124 HA 0.00 0.18 0.80 -0.75 4.63 4.86 1pbhA1 ASP 124 HB2 0.00 -0.01 0.10 -0.04 2.71 2.76 1pbhA1 ASP 124 HB3 -0.00 -0.01 -0.14 -0.04 2.70 2.51 1pbhA1 THR 125 H 0.01 0.14 0.12 -0.55 8.28 7.99 1pbhA1 THR 125 HA 0.00 0.10 0.54 -0.75 4.39 4.28 1pbhA1 THR 125 HB 0.03 0.03 0.06 -0.04 4.32 4.40 1pbhA1 THR 125 HG23 0.05 0.07 -0.09 -0.04 1.22 1.22 1pbhA1 PRO 126 HA -0.03 0.02 0.35 -0.51 4.44 4.27 1pbhA1 PRO 126 HB2 -0.03 -0.01 -0.02 -0.04 2.28 2.18 1pbhA1 PRO 126 HB3 -0.05 0.05 0.04 -0.04 2.02 2.02 1pbhA1 PRO 126 HG2 -0.13 -0.05 0.04 -0.04 2.03 1.84 1pbhA1 PRO 126 HG3 -0.08 0.09 0.04 -0.04 2.03 2.03 1pbhA1 PRO 126 HD2 -0.03 0.03 0.17 -0.04 3.68 3.81 1pbhA1 PRO 126 HD3 -0.05 0.34 0.32 -0.04 3.65 4.21 1pbhA1 LYS 127 H -0.02 0.07 0.12 -0.55 8.42 8.04 1pbhA1 LYS 127 HA 0.00 0.15 0.60 -0.75 4.32 4.32 1pbhA1 LYS 127 HB2 -0.00 0.04 -0.01 -0.04 1.87 1.86 1pbhA1 LYS 127 HB3 -0.01 0.00 0.07 -0.04 1.79 1.82 1pbhA1 LYS 127 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.41 1pbhA1 LYS 127 HG3 -0.02 -0.02 -0.11 -0.04 1.46 1.27 1pbhA1 LYS 127 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 1pbhA1 LYS 127 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.57 1pbhA1 LYS 127 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.85 1pbhA1 LYS 127 HE3 -0.02 -0.03 -0.11 -0.04 2.99 2.79 1pbhA1 CYS 128 H 0.01 0.20 0.11 -0.55 8.50 8.27 1pbhA1 CYS 128 HA 0.00 -0.03 0.12 -0.75 4.58 3.92 1pbhA1 CYS 128 HB2 0.03 0.45 0.00 -0.04 2.97 3.40 1pbhA1 CYS 128 HB3 0.02 -0.07 0.17 -0.04 2.97 3.05 1pbhA1 SER 129 H -0.05 0.21 0.17 -0.55 8.46 8.24 1pbhA1 SER 129 HA -0.07 0.13 0.85 -0.75 4.49 4.63 1pbhA1 SER 129 HB2 -0.07 -0.01 0.20 -0.04 3.95 4.03 1pbhA1 SER 129 HB3 -0.08 -0.00 0.04 -0.04 3.93 3.85 1pbhA1 LYS 130 H -0.14 0.26 -0.07 -0.55 8.42 7.91 1pbhA1 LYS 130 HA -0.99 0.07 0.38 -0.75 4.32 3.02 1pbhA1 LYS 130 HB2 -0.10 0.01 0.15 -0.04 1.87 1.88 1pbhA1 LYS 130 HB3 -0.15 -0.05 0.16 -0.04 1.79 1.71 1pbhA1 LYS 130 HG2 0.15 0.02 -0.05 -0.04 1.46 1.54 1pbhA1 LYS 130 HG3 0.02 0.04 -0.05 -0.04 1.46 1.42 1pbhA1 LYS 130 HD2 0.09 -0.02 0.02 -0.04 1.69 1.74 1pbhA1 LYS 130 HD3 0.26 -0.04 0.01 -0.04 1.68 1.87 1pbhA1 LYS 130 HE2 0.22 0.04 -0.03 -0.04 2.99 3.19 1pbhA1 LYS 130 HE3 0.13 0.01 0.00 -0.04 2.99 3.08 1pbhA1 ILE 131 H -0.47 0.79 0.07 -0.55 8.25 8.08 1pbhA1 ILE 131 HA -0.16 -0.09 0.60 -0.75 4.18 3.78 1pbhA1 ILE 131 HB -0.09 0.06 -0.20 -0.04 1.89 1.62 1pbhA1 ILE 131 HG12 -0.02 0.35 -0.34 -0.04 1.49 1.43 1pbhA1 ILE 131 HG13 0.00 -0.16 0.08 -0.04 1.21 1.09 1pbhA1 ILE 131 HG23 -0.09 -0.04 -0.24 -0.04 0.93 0.52 1pbhA1 ILE 131 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.76 1pbhA1 CYS 132 H 0.06 -0.04 0.09 -0.55 8.50 8.06 1pbhA1 CYS 132 HA -0.01 0.30 0.50 -0.75 4.58 4.61 1pbhA1 CYS 132 HB2 0.11 0.04 -0.01 -0.04 2.97 3.07 1pbhA1 CYS 132 HB3 -0.03 0.07 0.16 -0.04 2.97 3.13 1pbhA1 GLU 133 H -0.03 0.61 0.36 -0.55 8.60 8.99 1pbhA1 GLU 133 HA 0.01 0.06 0.50 -0.75 4.29 4.10 1pbhA1 GLU 133 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 1pbhA1 GLU 133 HB3 0.03 0.04 0.09 -0.04 1.99 2.11 1pbhA1 GLU 133 HG2 -0.02 0.00 0.07 -0.04 2.34 2.36 1pbhA1 GLU 133 HG3 -0.04 0.04 0.12 -0.04 2.34 2.42 1pbhA1 PRO 134 HA 0.06 0.09 0.55 -0.51 4.44 4.63 1pbhA1 PRO 134 HB2 0.04 -0.00 0.07 -0.04 2.28 2.34 1pbhA1 PRO 134 HB3 0.03 0.00 0.09 -0.04 2.02 2.11 1pbhA1 PRO 134 HG2 0.02 0.00 0.08 -0.04 2.03 2.10 1pbhA1 PRO 134 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 1pbhA1 PRO 134 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 1pbhA1 PRO 134 HD3 0.02 0.15 0.24 -0.04 3.65 4.02 1pbhA1 GLY 135 H 0.07 0.21 0.05 -0.55 8.43 8.21 1pbhA1 GLY 135 HA2 0.04 -0.04 0.35 -0.51 4.01 3.85 1pbhA1 GLY 135 HA3 0.07 0.20 0.85 -0.51 4.01 4.62 1pbhA1 TYR 136 H 0.20 0.28 -0.38 -0.55 8.29 7.83 1pbhA1 TYR 136 HA 0.03 0.04 0.46 -0.75 4.56 4.33 1pbhA1 TYR 136 HB2 0.04 0.01 -0.05 -0.04 3.06 3.01 1pbhA1 TYR 136 HB3 0.04 0.13 -0.01 -0.04 2.98 3.10 1pbhA1 TYR 136 HD2 0.04 0.09 -0.23 -0.04 7.15 7.00 1pbhA1 TYR 136 HE2 0.04 -0.01 -0.12 -0.04 6.85 6.72 1pbhA1 SER 137 H -0.50 0.35 0.23 -0.55 8.46 8.00 1pbhA1 SER 137 HA 0.05 0.23 0.54 -0.75 4.49 4.55 1pbhA1 SER 137 HB2 -0.09 -0.02 -0.02 -0.04 3.95 3.79 1pbhA1 SER 137 HB3 -0.02 -0.08 0.01 -0.04 3.93 3.81 1pbhA1 PRO 138 HA 0.03 0.03 0.27 -0.51 4.44 4.26 1pbhA1 PRO 138 HB2 0.09 -0.11 0.03 -0.04 2.28 2.24 1pbhA1 PRO 138 HB3 0.03 0.08 0.09 -0.04 2.02 2.18 1pbhA1 PRO 138 HG2 0.39 0.06 -0.16 -0.04 2.03 2.28 1pbhA1 PRO 138 HG3 0.15 0.09 -0.06 -0.04 2.03 2.16 1pbhA1 PRO 138 HD2 -0.42 0.12 -0.66 -0.04 3.68 2.68 1pbhA1 PRO 138 HD3 -0.08 0.13 0.44 -0.04 3.65 4.10 1pbhA1 THR 139 H 0.08 0.06 0.08 -0.55 8.28 7.95 1pbhA1 THR 139 HA 0.13 0.27 0.57 -0.75 4.39 4.61 1pbhA1 THR 139 HB 0.11 -0.02 0.23 -0.04 4.32 4.59 1pbhA1 THR 139 HG23 0.06 0.04 0.05 -0.04 1.22 1.33 1pbhA1 TYR 140 H 0.20 0.18 0.16 -0.55 8.29 8.27 1pbhA1 TYR 140 HA 0.03 0.14 0.47 -0.75 4.56 4.45 1pbhA1 TYR 140 HB2 0.02 -0.11 0.03 -0.04 3.06 2.97 1pbhA1 TYR 140 HB3 0.03 -0.00 0.14 -0.04 2.98 3.10 1pbhA1 TYR 140 HD2 0.01 -0.01 -0.13 -0.04 7.15 6.98 1pbhA1 TYR 140 HE2 0.02 0.01 -0.09 -0.04 6.85 6.74 1pbhA1 LYS 141 H 0.13 0.07 0.07 -0.55 8.42 8.13 1pbhA1 LYS 141 HA -0.17 0.16 0.28 -0.75 4.32 3.84 1pbhA1 LYS 141 HB2 0.05 -0.09 0.08 -0.04 1.87 1.86 1pbhA1 LYS 141 HB3 0.02 0.11 0.00 -0.04 1.79 1.89 1pbhA1 LYS 141 HG2 0.07 0.09 0.04 -0.04 1.46 1.61 1pbhA1 LYS 141 HG3 0.13 -0.02 0.05 -0.04 1.46 1.57 1pbhA1 LYS 141 HD2 0.07 0.02 0.04 -0.04 1.69 1.78 1pbhA1 LYS 141 HD3 0.10 0.05 0.04 -0.04 1.68 1.84 1pbhA1 LYS 141 HE2 0.12 -0.19 0.14 -0.04 2.99 3.02 1pbhA1 LYS 141 HE3 0.10 0.04 0.08 -0.04 2.99 3.17 1pbhA1 GLN 142 H 0.03 -0.13 -0.49 -0.55 8.47 7.34 1pbhA1 GLN 142 HE21 0.02 0.03 0.02 -0.04 6.97 7.00 1pbhA1 GLN 142 HE22 0.02 0.04 0.01 -0.04 7.69 7.72 1pbhA1 GLN 142 HA 0.01 0.14 0.33 -0.75 4.36 4.09 1pbhA1 GLN 142 HB2 0.06 -0.17 0.02 -0.04 2.15 2.02 1pbhA1 GLN 142 HB3 0.03 0.11 0.01 -0.04 2.02 2.13 1pbhA1 GLN 142 HG2 0.02 0.12 0.02 -0.04 2.40 2.51 1pbhA1 GLN 142 HG3 0.04 -0.08 0.02 -0.04 2.39 2.32 1pbhA1 ASP 143 H 0.02 0.16 -0.48 -0.55 8.40 7.55 1pbhA1 ASP 143 HA 0.03 0.09 0.24 -0.75 4.63 4.24 1pbhA1 ASP 143 HB2 0.17 0.24 0.08 -0.04 2.71 3.15 1pbhA1 ASP 143 HB3 0.02 -0.04 0.09 -0.04 2.70 2.74 1pbhA1 LYS 144 H -0.13 0.28 -0.55 -0.55 8.42 7.47 1pbhA1 LYS 144 HA -0.16 -0.09 0.07 -0.75 4.32 3.38 1pbhA1 LYS 144 HB2 -0.25 0.08 0.04 -0.04 1.87 1.69 1pbhA1 LYS 144 HB3 -0.63 0.07 -0.12 -0.04 1.79 1.06 1pbhA1 LYS 144 HG2 -0.45 -0.02 -0.50 -0.04 1.46 0.45 1pbhA1 LYS 144 HG3 -0.48 -0.19 -0.26 -0.04 1.46 0.49 1pbhA1 LYS 144 HD2 -0.42 -0.15 -0.12 -0.04 1.69 0.96 1pbhA1 LYS 144 HD3 -0.30 0.22 -0.04 -0.04 1.68 1.53 1pbhA1 LYS 144 HE2 -0.24 0.19 -0.28 -0.04 2.99 2.62 1pbhA1 LYS 144 HE3 -0.25 -0.17 -0.16 -0.04 2.99 2.37 1pbhA1 HIS 145 H 0.08 0.59 0.22 -0.55 8.41 8.76 1pbhA1 HIS 145 HA 0.08 0.15 0.76 -0.75 4.63 4.87 1pbhA1 HIS 145 HB2 0.12 -0.01 0.16 -0.04 3.26 3.49 1pbhA1 HIS 145 HB3 0.20 -0.00 -0.03 -0.04 3.20 3.32 1pbhA1 HIS 145 HD2 0.10 0.02 -0.04 -0.04 6.97 7.00 1pbhA1 HIS 145 HE1 0.05 -0.12 -0.03 -0.04 7.75 7.61 1pbhA1 TYR 146 H 0.26 0.20 0.14 -0.55 8.29 8.34 1pbhA1 TYR 146 HA -0.38 0.22 0.94 -0.75 4.56 4.59 1pbhA1 TYR 146 HB2 -0.16 -0.07 0.07 -0.04 3.06 2.86 1pbhA1 TYR 146 HB3 -0.27 0.21 -0.03 -0.04 2.98 2.86 1pbhA1 TYR 146 HD2 -0.14 0.05 -0.17 -0.04 7.15 6.85 1pbhA1 TYR 146 HE2 -0.11 0.07 -0.05 -0.04 6.85 6.72 1pbhA1 GLY 147 H -1.49 0.30 -0.19 -0.55 8.43 6.50 1pbhA1 GLY 147 HA2 -1.25 -0.01 0.49 -0.51 4.01 2.73 1pbhA1 GLY 147 HA3 -2.93 -0.02 0.16 -0.51 4.01 0.71 1pbhA1 TYR 148 H -0.20 0.55 0.35 -0.55 8.29 8.44 1pbhA1 TYR 148 HA -0.14 0.21 0.92 -0.75 4.56 4.80 1pbhA1 TYR 148 HB2 -0.04 -0.03 -0.30 -0.04 3.06 2.66 1pbhA1 TYR 148 HB3 0.02 0.09 -0.03 -0.04 2.98 3.03 1pbhA1 TYR 148 HD2 -0.00 0.00 -0.10 -0.04 7.15 7.01 1pbhA1 TYR 148 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.75 1pbhA1 ASN 149 H 0.13 0.22 0.25 -0.55 8.53 8.58 1pbhA1 ASN 149 HD21 0.48 0.01 -0.13 -0.04 7.03 7.34 1pbhA1 ASN 149 HD22 0.48 0.01 -0.37 -0.04 7.74 7.83 1pbhA1 ASN 149 HA -0.03 0.13 0.23 -0.75 4.76 4.33 1pbhA1 ASN 149 HB2 0.13 0.01 0.10 -0.04 2.88 3.08 1pbhA1 ASN 149 HB3 -0.07 0.17 0.13 -0.04 2.79 2.98 1pbhA1 SER 150 H 0.12 0.23 0.14 -0.55 8.46 8.40 1pbhA1 SER 150 HA 0.11 0.21 0.88 -0.75 4.49 4.93 1pbhA1 SER 150 HB2 0.28 -0.00 -0.27 -0.04 3.95 3.92 1pbhA1 SER 150 HB3 0.14 -0.00 0.04 -0.04 3.93 4.07 1pbhA1 TYR 151 H -0.39 0.54 0.32 -0.55 8.29 8.21 1pbhA1 TYR 151 HA -0.01 0.11 0.38 -0.75 4.56 4.29 1pbhA1 TYR 151 HB2 -0.01 -0.08 -0.09 -0.04 3.06 2.83 1pbhA1 TYR 151 HB3 0.02 0.09 -0.28 -0.04 2.98 2.77 1pbhA1 TYR 151 HD2 -0.00 -0.01 -0.51 -0.04 7.15 6.58 1pbhA1 TYR 151 HE2 0.02 -0.01 -0.25 -0.04 6.85 6.57 1pbhA1 SER 152 H 0.13 0.42 0.03 -0.55 8.46 8.50 1pbhA1 SER 152 HA -0.02 0.19 0.96 -0.75 4.49 4.86 1pbhA1 SER 152 HB2 0.04 0.47 0.05 -0.04 3.95 4.47 1pbhA1 SER 152 HB3 0.02 -0.04 -0.14 -0.04 3.93 3.73 1pbhA1 VAL 153 H -0.01 0.99 0.37 -0.55 8.24 9.04 1pbhA1 VAL 153 HA 0.05 0.03 0.72 -0.75 4.13 4.17 1pbhA1 VAL 153 HB -0.04 -0.01 0.12 -0.04 2.12 2.14 1pbhA1 VAL 153 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 1pbhA1 VAL 153 HG23 0.03 0.03 -0.16 -0.04 0.95 0.81 1pbhA1 SER 154 H 0.01 0.12 0.10 -0.55 8.46 8.14 1pbhA1 SER 154 HA 0.01 0.11 0.30 -0.75 4.49 4.15 1pbhA1 SER 154 HB2 0.00 -0.09 -0.16 -0.04 3.95 3.66 1pbhA1 SER 154 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 1pbhA1 ASN 155 H 0.01 0.15 0.05 -0.55 8.53 8.19 1pbhA1 ASN 155 HD21 0.05 -0.18 -0.16 -0.04 7.03 6.71 1pbhA1 ASN 155 HD22 0.04 0.01 -0.20 -0.04 7.74 7.55 1pbhA1 ASN 155 HA 0.01 0.43 0.76 -0.75 4.76 5.21 1pbhA1 ASN 155 HB2 0.02 0.07 0.16 -0.04 2.88 3.08 1pbhA1 ASN 155 HB3 0.02 -0.04 0.25 -0.04 2.79 2.98 1pbhA1 SER 156 H 0.02 0.53 -0.27 -0.55 8.46 8.19 1pbhA1 SER 156 HA 0.03 0.10 0.58 -0.75 4.49 4.45 1pbhA1 SER 156 HB2 0.00 0.21 -0.22 -0.04 3.95 3.90 1pbhA1 SER 156 HB3 -0.00 -0.04 -0.06 -0.04 3.93 3.79 1pbhA1 GLU 157 H 0.06 0.24 0.08 -0.55 8.60 8.43 1pbhA1 GLU 157 HA 0.33 0.07 0.35 -0.75 4.29 4.28 1pbhA1 GLU 157 HB2 0.04 -0.03 0.17 -0.04 2.09 2.23 1pbhA1 GLU 157 HB3 -0.06 0.01 0.14 -0.04 1.99 2.05 1pbhA1 GLU 157 HG2 -0.32 0.07 -0.19 -0.04 2.34 1.85 1pbhA1 GLU 157 HG3 -0.30 -0.07 0.04 -0.04 2.34 1.97 1pbhA1 LYS 158 H -0.05 0.06 -0.26 -0.55 8.42 7.63 1pbhA1 LYS 158 HA -0.18 0.12 0.33 -0.75 4.32 3.83 1pbhA1 LYS 158 HB2 -0.06 -0.04 0.02 -0.04 1.87 1.75 1pbhA1 LYS 158 HB3 -0.09 0.08 -0.01 -0.04 1.79 1.73 1pbhA1 LYS 158 HG2 -0.07 0.08 0.00 -0.04 1.46 1.43 1pbhA1 LYS 158 HG3 -0.11 0.02 0.02 -0.04 1.46 1.36 1pbhA1 LYS 158 HD2 -0.04 -0.24 0.03 -0.04 1.69 1.40 1pbhA1 LYS 158 HD3 -0.04 0.07 0.01 -0.04 1.68 1.68 1pbhA1 LYS 158 HE2 -0.03 0.02 0.03 -0.04 2.99 2.97 1pbhA1 LYS 158 HE3 -0.05 0.07 0.01 -0.04 2.99 2.98 1pbhA1 ASP 159 H -0.03 0.06 -0.21 -0.55 8.40 7.67 1pbhA1 ASP 159 HA -0.04 0.08 0.35 -0.75 4.63 4.26 1pbhA1 ASP 159 HB2 -0.01 0.06 0.08 -0.04 2.71 2.80 1pbhA1 ASP 159 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.65 1pbhA1 ILE 160 H 0.01 0.60 -0.12 -0.55 8.25 8.19 1pbhA1 ILE 160 HA -0.03 0.06 0.41 -0.75 4.18 3.87 1pbhA1 ILE 160 HB 0.13 0.03 0.09 -0.04 1.89 2.10 1pbhA1 ILE 160 HG12 -0.08 0.05 0.00 -0.04 1.49 1.42 1pbhA1 ILE 160 HG13 -0.01 0.05 -0.01 -0.04 1.21 1.20 1pbhA1 ILE 160 HG23 -0.40 -0.00 -0.08 -0.04 0.93 0.40 1pbhA1 ILE 160 HD13 -0.14 0.01 0.00 -0.04 0.88 0.71 1pbhA1 MET 161 H -0.04 0.53 -0.19 -0.55 8.47 8.22 1pbhA1 MET 161 HA -0.37 -0.01 0.25 -0.75 4.52 3.64 1pbhA1 MET 161 HB2 -0.41 0.18 0.15 -0.04 2.15 2.03 1pbhA1 MET 161 HB3 -1.11 -0.03 -0.04 -0.04 2.03 0.82 1pbhA1 MET 161 HG2 -1.94 -0.06 -0.03 -0.04 2.63 0.56 1pbhA1 MET 161 HG3 -0.47 0.26 0.07 -0.04 2.56 2.37 1pbhA1 MET 161 HE3 -1.05 -0.02 -0.07 -0.04 2.10 0.91 1pbhA1 ALA 162 H -0.07 0.47 -0.24 -0.55 8.40 8.01 1pbhA1 ALA 162 HA 0.09 0.02 0.51 -0.75 4.34 4.20 1pbhA1 ALA 162 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1pbhA1 GLU 163 H 0.05 0.43 -0.29 -0.55 8.60 8.25 1pbhA1 GLU 163 HA 0.11 0.05 0.52 -0.75 4.29 4.22 1pbhA1 GLU 163 HB2 0.05 0.03 0.13 -0.04 2.09 2.27 1pbhA1 GLU 163 HB3 0.06 0.07 0.04 -0.04 1.99 2.12 1pbhA1 GLU 163 HG2 0.16 -0.08 -0.07 -0.04 2.34 2.31 1pbhA1 GLU 163 HG3 0.11 0.01 -0.11 -0.04 2.34 2.30 1pbhA1 ILE 164 H 0.15 0.43 -0.05 -0.55 8.25 8.23 1pbhA1 ILE 164 HA 0.19 0.56 0.26 -0.75 4.18 4.44 1pbhA1 ILE 164 HB 0.45 0.04 0.04 -0.04 1.89 2.37 1pbhA1 ILE 164 HG12 0.16 0.11 -0.12 -0.04 1.49 1.60 1pbhA1 ILE 164 HG13 0.12 0.08 -0.01 -0.04 1.21 1.36 1pbhA1 ILE 164 HG23 0.41 -0.04 -0.38 -0.04 0.93 0.88 1pbhA1 ILE 164 HD13 0.28 -0.07 -0.25 -0.04 0.88 0.80 1pbhA1 TYR 165 H 0.31 0.55 -0.10 -0.55 8.29 8.50 1pbhA1 TYR 165 HA -0.11 0.03 0.43 -0.75 4.56 4.15 1pbhA1 TYR 165 HB2 0.11 0.05 0.08 -0.04 3.06 3.26 1pbhA1 TYR 165 HB3 0.08 -0.01 0.05 -0.04 2.98 3.06 1pbhA1 TYR 165 HD2 -0.28 0.00 -0.16 -0.04 7.15 6.68 1pbhA1 TYR 165 HE2 0.10 -0.02 -0.03 -0.04 6.85 6.87 1pbhA1 LYS 166 H 0.29 0.28 -0.26 -0.55 8.42 8.17 1pbhA1 LYS 166 HA 0.27 0.04 0.52 -0.75 4.32 4.39 1pbhA1 LYS 166 HB2 0.17 0.16 0.17 -0.04 1.87 2.33 1pbhA1 LYS 166 HB3 0.16 -0.05 0.02 -0.04 1.79 1.88 1pbhA1 LYS 166 HG2 0.20 -0.06 0.04 -0.04 1.46 1.60 1pbhA1 LYS 166 HG3 0.21 -0.03 0.10 -0.04 1.46 1.69 1pbhA1 LYS 166 HD2 0.10 -0.00 0.01 -0.04 1.69 1.76 1pbhA1 LYS 166 HD3 0.10 -0.05 0.02 -0.04 1.68 1.72 1pbhA1 LYS 166 HE2 0.03 -0.07 0.02 -0.04 2.99 2.94 1pbhA1 LYS 166 HE3 0.05 0.02 0.02 -0.04 2.99 3.04 1pbhA1 ASN 167 H 0.22 0.45 -0.18 -0.55 8.53 8.47 1pbhA1 ASN 167 HD21 0.05 -0.08 -0.11 -0.04 7.03 6.86 1pbhA1 ASN 167 HD22 0.07 0.01 -0.02 -0.04 7.74 7.76 1pbhA1 ASN 167 HA 0.31 0.19 1.02 -0.75 4.76 5.52 1pbhA1 ASN 167 HB2 0.19 0.09 0.01 -0.04 2.88 3.13 1pbhA1 ASN 167 HB3 0.39 -0.04 0.13 -0.04 2.79 3.23 1pbhA1 GLY 168 H 0.18 0.28 0.04 -0.55 8.43 8.39 1pbhA1 GLY 168 HA2 -0.13 -0.02 0.40 -0.51 4.01 3.75 1pbhA1 GLY 168 HA3 -0.41 0.11 0.78 -0.51 4.01 3.97 1pbhA1 PRO 169 HA 0.12 0.19 0.58 -0.51 4.44 4.82 1pbhA1 PRO 169 HB2 0.01 -0.03 0.07 -0.04 2.28 2.28 1pbhA1 PRO 169 HB3 0.06 0.01 0.01 -0.04 2.02 2.05 1pbhA1 PRO 169 HG2 0.04 0.03 0.10 -0.04 2.03 2.16 1pbhA1 PRO 169 HG3 0.16 -0.04 0.20 -0.04 2.03 2.31 1pbhA1 PRO 169 HD2 -0.15 0.10 0.22 -0.04 3.68 3.82 1pbhA1 PRO 169 HD3 -0.04 0.09 0.28 -0.04 3.65 3.93 1pbhA1 VAL 170 H 0.02 0.39 0.40 -0.55 8.24 8.50 1pbhA1 VAL 170 HA -0.11 0.20 0.85 -0.75 4.13 4.32 1pbhA1 VAL 170 HB -0.17 0.03 0.08 -0.04 2.12 2.02 1pbhA1 VAL 170 HG13 -0.06 0.04 -0.18 -0.04 0.97 0.73 1pbhA1 VAL 170 HG23 -0.09 -0.04 -0.04 -0.04 0.95 0.73 1pbhA1 GLU 171 H -0.18 0.65 0.39 -0.55 8.60 8.92 1pbhA1 GLU 171 HA 0.04 0.27 1.37 -0.75 4.29 5.21 1pbhA1 GLU 171 HB2 0.44 0.04 -0.09 -0.04 2.09 2.44 1pbhA1 GLU 171 HB3 0.29 -0.01 0.21 -0.04 1.99 2.43 1pbhA1 GLU 171 HG2 0.12 0.14 0.07 -0.04 2.34 2.62 1pbhA1 GLU 171 HG3 0.12 -0.07 0.06 -0.04 2.34 2.41 1pbhA1 GLY 172 H -0.02 0.42 0.19 -0.55 8.43 8.48 1pbhA1 GLY 172 HA2 -0.04 0.38 0.76 -0.51 4.01 4.59 1pbhA1 GLY 172 HA3 -0.09 0.01 0.28 -0.51 4.01 3.70 1pbhA1 ALA 173 H 0.03 0.34 0.19 -0.55 8.40 8.42 1pbhA1 ALA 173 HA 0.21 0.16 0.76 -0.75 4.34 4.71 1pbhA1 ALA 173 HB3 0.06 0.00 -0.15 -0.04 1.41 1.29 1pbhA1 PHE 174 H 0.18 0.57 0.24 -0.55 8.34 8.78 1pbhA1 PHE 174 HA -0.01 0.17 0.49 -0.75 4.62 4.51 1pbhA1 PHE 174 HB2 -0.02 0.07 0.03 -0.04 3.15 3.19 1pbhA1 PHE 174 HB3 0.01 0.06 -0.33 -0.04 3.06 2.75 1pbhA1 PHE 174 HD2 -0.08 -0.03 -0.19 -0.04 7.28 6.95 1pbhA1 PHE 174 HE2 -0.72 0.01 -0.26 -0.04 7.38 6.36 1pbhA1 PHE 174 HZ -0.67 -0.01 -0.20 -0.04 7.32 6.40 1pbhA1 SER 175 H 0.01 0.46 0.24 -0.55 8.46 8.62 1pbhA1 SER 175 HA -0.28 0.17 0.74 -0.75 4.49 4.37 1pbhA1 SER 175 HB2 0.00 -0.04 0.17 -0.04 3.95 4.04 1pbhA1 SER 175 HB3 -0.32 -0.02 -0.08 -0.04 3.93 3.47 1pbhA1 VAL 176 H -0.41 0.70 0.38 -0.55 8.24 8.35 1pbhA1 VAL 176 HA -0.44 0.08 0.73 -0.75 4.13 3.74 1pbhA1 VAL 176 HB -0.25 -0.05 0.08 -0.04 2.12 1.86 1pbhA1 VAL 176 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.81 1pbhA1 VAL 176 HG23 -0.66 0.03 -0.07 -0.04 0.95 0.20 1pbhA1 TYR 177 H 0.08 0.14 0.21 -0.55 8.29 8.17 1pbhA1 TYR 177 HA -0.11 0.37 0.98 -0.75 4.56 5.05 1pbhA1 TYR 177 HB2 -0.27 -0.09 0.08 -0.04 3.06 2.75 1pbhA1 TYR 177 HB3 -0.17 -0.04 -0.05 -0.04 2.98 2.68 1pbhA1 TYR 177 HD2 -0.18 0.10 -0.27 -0.04 7.15 6.77 1pbhA1 TYR 177 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.72 1pbhA1 SER 178 H 0.12 0.44 0.27 -0.55 8.46 8.74 1pbhA1 SER 178 HA 0.06 0.13 0.34 -0.75 4.49 4.25 1pbhA1 SER 178 HB2 0.06 0.07 0.12 -0.04 3.95 4.15 1pbhA1 SER 178 HB3 0.04 0.08 0.21 -0.04 3.93 4.21 1pbhA1 ASP 179 H 0.31 0.14 -0.36 -0.55 8.40 7.94 1pbhA1 ASP 179 HA 0.34 0.11 0.42 -0.75 4.63 4.75 1pbhA1 ASP 179 HB2 0.65 0.05 0.08 -0.04 2.71 3.44 1pbhA1 ASP 179 HB3 0.43 -0.02 -0.06 -0.04 2.70 3.01 1pbhA1 PHE 180 H 0.33 0.34 -0.20 -0.55 8.34 8.26 1pbhA1 PHE 180 HA -0.44 0.07 0.22 -0.75 4.62 3.70 1pbhA1 PHE 180 HB2 -0.48 -0.06 0.06 -0.04 3.15 2.63 1pbhA1 PHE 180 HB3 -0.08 0.11 0.11 -0.04 3.06 3.15 1pbhA1 PHE 180 HD2 -0.85 -0.02 -0.16 -0.04 7.28 6.21 1pbhA1 PHE 180 HE2 -1.07 0.01 -0.17 -0.04 7.38 6.11 1pbhA1 PHE 180 HZ -1.58 0.04 -0.20 -0.04 7.32 5.54 1pbhA1 LEU 181 H 0.27 0.22 -0.24 -0.55 8.37 8.06 1pbhA1 LEU 181 HA 0.58 0.07 0.31 -0.75 4.35 4.56 1pbhA1 LEU 181 HB2 0.11 0.07 0.05 -0.04 1.64 1.82 1pbhA1 LEU 181 HB3 0.03 -0.03 0.10 -0.04 1.64 1.70 1pbhA1 LEU 181 HG 0.12 -0.05 -0.00 -0.04 1.64 1.67 1pbhA1 LEU 181 HD13 -0.14 0.01 0.00 -0.04 0.93 0.76 1pbhA1 LEU 181 HD23 -0.54 0.01 -0.03 -0.04 0.89 0.29 1pbhA1 LEU 182 H 0.27 0.27 -0.79 -0.55 8.37 7.58 1pbhA1 LEU 182 HA 0.18 0.12 0.73 -0.75 4.35 4.63 1pbhA1 LEU 182 HB2 0.33 0.13 0.10 -0.04 1.64 2.16 1pbhA1 LEU 182 HB3 0.10 -0.05 0.29 -0.04 1.64 1.94 1pbhA1 LEU 182 HG 0.17 0.02 -0.02 -0.04 1.64 1.76 1pbhA1 LEU 182 HD13 0.03 -0.04 -0.09 -0.04 0.93 0.80 1pbhA1 LEU 182 HD23 0.07 0.04 0.02 -0.04 0.89 0.98 1pbhA1 TYR 183 H 0.08 0.51 -0.34 -0.55 8.29 7.99 1pbhA1 TYR 183 HA 0.16 -0.02 0.39 -0.75 4.56 4.34 1pbhA1 TYR 183 HB2 -0.75 -0.08 0.04 -0.04 3.06 2.24 1pbhA1 TYR 183 HB3 -0.78 0.07 0.06 -0.04 2.98 2.29 1pbhA1 TYR 183 HD2 -0.83 -0.04 -0.25 -0.04 7.15 5.99 1pbhA1 TYR 183 HE2 -0.03 0.08 -0.20 -0.04 6.85 6.66 1pbhA1 LYS 184 H -0.40 0.26 0.29 -0.55 8.42 8.01 1pbhA1 LYS 184 HA -0.41 0.18 0.93 -0.75 4.32 4.27 1pbhA1 LYS 184 HB2 -0.15 0.27 0.07 -0.04 1.87 2.02 1pbhA1 LYS 184 HB3 -0.16 -0.05 -0.07 -0.04 1.79 1.47 1pbhA1 LYS 184 HG2 -0.10 0.01 -0.43 -0.04 1.46 0.90 1pbhA1 LYS 184 HG3 -0.07 -0.04 -0.32 -0.04 1.46 0.99 1pbhA1 LYS 184 HD2 -0.14 0.02 0.01 -0.04 1.69 1.55 1pbhA1 LYS 184 HD3 -0.24 0.14 -0.03 -0.04 1.68 1.50 1pbhA1 LYS 184 HE2 -0.03 -0.11 -0.46 -0.04 2.99 2.36 1pbhA1 LYS 184 HE3 -0.01 -0.09 -0.09 -0.04 2.99 2.77 1pbhA1 SER 185 H -0.47 0.34 0.33 -0.55 8.46 8.11 1pbhA1 SER 185 HA -0.29 0.14 0.63 -0.75 4.49 4.21 1pbhA1 SER 185 HB2 -0.07 -0.06 0.08 -0.04 3.95 3.86 1pbhA1 SER 185 HB3 -0.13 0.17 -0.23 -0.04 3.93 3.70 1pbhA1 GLY 186 H 0.02 0.14 0.17 -0.55 8.43 8.22 1pbhA1 GLY 186 HA2 0.05 0.03 0.36 -0.51 4.01 3.94 1pbhA1 GLY 186 HA3 0.14 0.20 0.89 -0.51 4.01 4.73 1pbhA1 VAL 187 H 0.21 0.77 0.31 -0.55 8.24 8.99 1pbhA1 VAL 187 HA 0.19 0.20 0.97 -0.75 4.13 4.73 1pbhA1 VAL 187 HB 0.15 0.02 0.11 -0.04 2.12 2.36 1pbhA1 VAL 187 HG13 0.16 0.01 -0.37 -0.04 0.97 0.73 1pbhA1 VAL 187 HG23 0.03 0.02 -0.14 -0.04 0.95 0.82 1pbhA1 TYR 188 H 0.31 0.81 0.24 -0.55 8.29 9.09 1pbhA1 TYR 188 HA -0.68 -0.00 0.31 -0.75 4.56 3.44 1pbhA1 TYR 188 HB2 -0.31 0.03 -0.00 -0.04 3.06 2.73 1pbhA1 TYR 188 HB3 0.03 0.01 0.11 -0.04 2.98 3.09 1pbhA1 TYR 188 HD2 -0.94 0.03 -0.16 -0.04 7.15 6.04 1pbhA1 TYR 188 HE2 0.20 0.01 -0.17 -0.04 6.85 6.85 1pbhA1 GLN 189 H -0.33 0.25 0.09 -0.55 8.47 7.94 1pbhA1 GLN 189 HE21 -0.00 0.04 0.02 -0.04 6.97 6.99 1pbhA1 GLN 189 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 1pbhA1 GLN 189 HA -0.51 0.06 0.77 -0.75 4.36 3.93 1pbhA1 GLN 189 HB2 0.24 -0.07 0.14 -0.04 2.15 2.41 1pbhA1 GLN 189 HB3 -0.01 0.08 0.00 -0.04 2.02 2.05 1pbhA1 GLN 189 HG2 -0.34 -0.01 0.00 -0.04 2.40 2.01 1pbhA1 GLN 189 HG3 0.01 0.13 -0.28 -0.04 2.39 2.21 1pbhA1 HIS 190 H 0.22 0.12 0.08 -0.55 8.41 8.29 1pbhA1 HIS 190 HA 0.27 -0.07 0.46 -0.75 4.63 4.53 1pbhA1 HIS 190 HB2 0.12 -0.02 0.08 -0.04 3.26 3.41 1pbhA1 HIS 190 HB3 -0.12 -0.00 0.15 -0.04 3.20 3.18 1pbhA1 HIS 190 HD2 -0.71 -0.02 -0.07 -0.04 6.97 6.12 1pbhA1 HIS 190 HE1 -0.00 -0.08 -0.67 -0.04 7.75 6.95 1pbhA1 VAL 191 H 0.58 0.02 0.26 -0.55 8.24 8.55 1pbhA1 VAL 191 HA -0.03 0.22 0.83 -0.75 4.13 4.39 1pbhA1 VAL 191 HB 0.31 -0.10 0.21 -0.04 2.12 2.50 1pbhA1 VAL 191 HG13 0.13 0.01 -0.16 -0.04 0.97 0.90 1pbhA1 VAL 191 HG23 0.10 0.08 -0.01 -0.04 0.95 1.07 1pbhA1 THR 192 H 0.40 0.04 0.20 -0.55 8.28 8.37 1pbhA1 THR 192 HA 0.17 0.28 0.79 -0.75 4.39 4.87 1pbhA1 THR 192 HB 0.15 -0.11 0.11 -0.04 4.32 4.43 1pbhA1 THR 192 HG23 -0.02 0.04 0.02 -0.04 1.22 1.22 1pbhA1 GLY 193 H 0.18 0.17 0.09 -0.55 8.43 8.32 1pbhA1 GLY 193 HA2 0.17 -0.00 0.41 -0.51 4.01 4.08 1pbhA1 GLY 193 HA3 0.28 0.00 0.94 -0.51 4.01 4.73 1pbhA1 GLU 194 H 0.11 0.07 0.24 -0.55 8.60 8.48 1pbhA1 GLU 194 HA 0.12 0.20 0.62 -0.75 4.29 4.48 1pbhA1 GLU 194 HB2 0.01 0.12 0.04 -0.04 2.09 2.22 1pbhA1 GLU 194 HB3 0.04 0.03 0.11 -0.04 1.99 2.13 1pbhA1 GLU 194 HG2 0.03 -0.17 0.18 -0.04 2.34 2.33 1pbhA1 GLU 194 HG3 -0.03 0.01 -0.17 -0.04 2.34 2.12 1pbhA1 MET 195 H -0.02 0.18 0.10 -0.55 8.47 8.19 1pbhA1 MET 195 HA -0.75 0.09 0.50 -0.75 4.52 3.61 1pbhA1 MET 195 HB2 -0.13 -0.02 0.12 -0.04 2.15 2.08 1pbhA1 MET 195 HB3 -0.15 0.04 0.20 -0.04 2.03 2.07 1pbhA1 MET 195 HG2 -0.67 -0.02 -0.06 -0.04 2.63 1.84 1pbhA1 MET 195 HG3 -0.18 0.00 -0.02 -0.04 2.56 2.32 1pbhA1 MET 195 HE3 -0.11 -0.01 -0.12 -0.04 2.10 1.82 1pbhA1 MET 196 H -0.23 0.33 0.34 -0.55 8.47 8.36 1pbhA1 MET 196 HA -0.12 -0.05 0.29 -0.75 4.52 3.89 1pbhA1 MET 196 HB2 -0.18 0.10 0.07 -0.04 2.15 2.09 1pbhA1 MET 196 HB3 -0.16 0.04 -0.08 -0.04 2.03 1.79 1pbhA1 MET 196 HG2 -0.08 -0.04 -0.10 -0.04 2.63 2.36 1pbhA1 MET 196 HG3 -0.10 -0.02 -0.25 -0.04 2.56 2.15 1pbhA1 MET 196 HE3 -0.19 0.02 -0.13 -0.04 2.10 1.76 1pbhA1 GLY 197 H -0.25 0.32 0.09 -0.55 8.43 8.04 1pbhA1 GLY 197 HA2 -0.12 0.07 0.31 -0.51 4.01 3.75 1pbhA1 GLY 197 HA3 -0.11 0.21 0.52 -0.51 4.01 4.12 1pbhA1 GLY 198 H -0.06 0.34 0.22 -0.55 8.43 8.38 1pbhA1 GLY 198 HA2 -0.17 0.08 0.90 -0.51 4.01 4.31 1pbhA1 GLY 198 HA3 -0.06 0.10 0.29 -0.51 4.01 3.83 1pbhA1 HIS 199 H -0.25 0.68 0.28 -0.55 8.41 8.57 1pbhA1 HIS 199 HA -0.07 0.03 0.87 -0.75 4.63 4.70 1pbhA1 HIS 199 HB2 -0.12 -0.02 -0.09 -0.04 3.26 2.99 1pbhA1 HIS 199 HB3 -0.53 0.02 0.04 -0.04 3.20 2.69 1pbhA1 HIS 199 HD2 0.27 -0.08 -0.28 -0.04 6.97 6.84 1pbhA1 HIS 199 HE1 -0.10 -0.07 0.04 -0.04 7.75 7.57 1pbhA1 ALA 200 H -0.37 0.05 0.05 -0.55 8.40 7.59 1pbhA1 ALA 200 HA 0.02 0.16 0.85 -0.75 4.34 4.62 1pbhA1 ALA 200 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 1pbhA1 ILE 201 H 0.02 0.77 0.34 -0.55 8.25 8.83 1pbhA1 ILE 201 HA -0.03 0.18 0.76 -0.75 4.18 4.34 1pbhA1 ILE 201 HB -0.04 -0.02 -0.10 -0.04 1.89 1.69 1pbhA1 ILE 201 HG12 -0.19 0.02 -0.34 -0.04 1.49 0.94 1pbhA1 ILE 201 HG13 0.15 -0.03 -0.43 -0.04 1.21 0.86 1pbhA1 ILE 201 HG23 0.24 0.09 -0.12 -0.04 0.93 1.11 1pbhA1 ILE 201 HD13 -0.09 -0.06 -0.28 -0.04 0.88 0.40 1pbhA1 ARG 202 H -0.04 0.34 0.20 -0.55 8.46 8.41 1pbhA1 ARG 202 HA 0.00 0.37 1.15 -0.75 4.34 5.10 1pbhA1 ARG 202 HB2 -0.03 -0.06 0.01 -0.04 1.90 1.78 1pbhA1 ARG 202 HB3 -0.03 -0.02 0.21 -0.04 1.80 1.92 1pbhA1 ARG 202 HG2 0.02 0.16 -0.00 -0.04 1.67 1.81 1pbhA1 ARG 202 HG3 -0.01 -0.01 -0.06 -0.04 1.67 1.55 1pbhA1 ARG 202 HD2 0.04 -0.06 -0.22 -0.04 3.22 2.94 1pbhA1 ARG 202 HD3 -0.00 0.05 -0.16 -0.04 3.22 3.06 1pbhA1 ILE 203 H -0.04 0.51 0.25 -0.55 8.25 8.42 1pbhA1 ILE 203 HA 0.01 0.13 0.93 -0.75 4.18 4.48 1pbhA1 ILE 203 HB -0.12 -0.00 0.12 -0.04 1.89 1.85 1pbhA1 ILE 203 HG12 -0.20 -0.00 -0.14 -0.04 1.49 1.11 1pbhA1 ILE 203 HG13 -0.17 -0.05 -0.14 -0.04 1.21 0.82 1pbhA1 ILE 203 HG23 0.00 -0.02 -0.06 -0.04 0.93 0.82 1pbhA1 ILE 203 HD13 -0.61 0.01 -0.08 -0.04 0.88 0.16 1pbhA1 LEU 204 H 0.16 0.52 0.45 -0.55 8.37 8.96 1pbhA1 LEU 204 HA 0.24 0.22 1.09 -0.75 4.35 5.14 1pbhA1 LEU 204 HB2 0.21 -0.07 0.18 -0.04 1.64 1.92 1pbhA1 LEU 204 HB3 0.15 0.08 -0.04 -0.04 1.64 1.79 1pbhA1 LEU 204 HG 0.19 -0.03 -0.09 -0.04 1.64 1.67 1pbhA1 LEU 204 HD13 0.15 -0.02 -0.04 -0.04 0.93 0.98 1pbhA1 LEU 204 HD23 0.24 0.04 -0.00 -0.04 0.89 1.13 1pbhA1 GLY 205 H 0.35 0.25 0.32 -0.55 8.43 8.81 1pbhA1 GLY 205 HA2 0.54 0.12 0.46 -0.51 4.01 4.61 1pbhA1 GLY 205 HA3 0.24 0.08 0.53 -0.51 4.01 4.36 1pbhA1 TRP 206 H -0.07 0.67 0.42 -0.55 7.97 8.44 1pbhA1 TRP 206 HE1 -0.09 0.27 -0.33 -0.04 10.20 10.01 1pbhA1 TRP 206 HA -0.11 -0.01 0.56 -0.75 4.62 4.30 1pbhA1 TRP 206 HB2 -0.50 0.18 0.38 -0.04 3.23 3.25 1pbhA1 TRP 206 HB3 0.07 0.03 -0.08 -0.04 3.23 3.22 1pbhA1 TRP 206 HD1 -0.25 0.07 -0.14 -0.04 7.22 6.86 1pbhA1 TRP 206 HE3 0.31 -0.05 -0.32 -0.04 7.59 7.49 1pbhA1 TRP 206 HZ2 -0.10 0.08 -0.12 -0.04 7.44 7.25 1pbhA1 TRP 206 HZ3 -0.10 0.04 -0.08 -0.04 7.13 6.94 1pbhA1 TRP 206 HH2 -0.19 0.06 -0.05 -0.04 7.19 6.97 1pbhA1 GLY 207 H -0.42 0.51 0.32 -0.55 8.43 8.30 1pbhA1 GLY 207 HA2 -0.13 0.21 0.43 -0.51 4.01 4.00 1pbhA1 GLY 207 HA3 -0.41 0.07 0.62 -0.51 4.01 3.79 1pbhA1 VAL 208 H -0.02 0.27 0.12 -0.55 8.24 8.06 1pbhA1 VAL 208 HA 0.05 0.22 0.71 -0.75 4.13 4.36 1pbhA1 VAL 208 HB 0.03 -0.02 0.06 -0.04 2.12 2.14 1pbhA1 VAL 208 HG13 0.04 -0.03 -0.39 -0.04 0.97 0.55 1pbhA1 VAL 208 HG23 -0.02 0.03 -0.18 -0.04 0.95 0.74 1pbhA1 GLU 209 H 0.30 0.83 -0.01 -0.55 8.60 9.17 1pbhA1 GLU 209 HA 0.14 0.13 0.88 -0.75 4.29 4.68 1pbhA1 GLU 209 HB2 0.10 -0.02 -0.09 -0.04 2.09 2.04 1pbhA1 GLU 209 HB3 0.08 0.06 0.11 -0.04 1.99 2.21 1pbhA1 GLU 209 HG2 0.04 0.04 -0.08 -0.04 2.34 2.29 1pbhA1 GLU 209 HG3 0.05 -0.01 0.04 -0.04 2.34 2.38 1pbhA1 ASN 210 H 0.06 0.20 -0.07 -0.55 8.53 8.18 1pbhA1 ASN 210 HD21 0.04 -0.03 -0.11 -0.04 7.03 6.89 1pbhA1 ASN 210 HD22 0.04 0.06 0.01 -0.04 7.74 7.81 1pbhA1 ASN 210 HA 0.03 0.00 0.34 -0.75 4.76 4.38 1pbhA1 ASN 210 HB2 0.03 0.08 0.19 -0.04 2.88 3.14 1pbhA1 ASN 210 HB3 0.02 0.01 0.06 -0.04 2.79 2.84 1pbhA1 GLY 211 H 0.03 0.08 -0.07 -0.55 8.43 7.93 1pbhA1 GLY 211 HA2 0.02 -0.01 0.25 -0.51 4.01 3.76 1pbhA1 GLY 211 HA3 0.02 0.09 0.32 -0.51 4.01 3.93 1pbhA1 THR 212 H 0.07 -0.01 -1.23 -0.55 8.28 6.56 1pbhA1 THR 212 HA 0.04 0.25 1.03 -0.75 4.39 4.96 1pbhA1 THR 212 HB 0.11 0.10 0.19 -0.04 4.32 4.67 1pbhA1 THR 212 HG23 0.08 0.01 -0.05 -0.04 1.22 1.22 1pbhA1 PRO 213 HA -0.06 0.20 0.71 -0.51 4.44 4.79 1pbhA1 PRO 213 HB2 -0.19 -0.03 0.03 -0.04 2.28 2.05 1pbhA1 PRO 213 HB3 -0.09 0.01 0.11 -0.04 2.02 2.00 1pbhA1 PRO 213 HG2 -0.04 -0.02 0.14 -0.04 2.03 2.07 1pbhA1 PRO 213 HG3 -0.06 0.06 0.08 -0.04 2.03 2.08 1pbhA1 PRO 213 HD2 0.01 0.12 0.30 -0.04 3.68 4.07 1pbhA1 PRO 213 HD3 -0.01 0.19 0.10 -0.04 3.65 3.89 1pbhA1 TYR 214 H -0.31 0.71 0.43 -0.55 8.29 8.57 1pbhA1 TYR 214 HA -0.06 0.07 0.71 -0.75 4.56 4.52 1pbhA1 TYR 214 HB2 0.13 -0.04 -0.01 -0.04 3.06 3.10 1pbhA1 TYR 214 HB3 0.06 0.11 -0.37 -0.04 2.98 2.74 1pbhA1 TYR 214 HD2 0.11 0.09 -0.59 -0.04 7.15 6.72 1pbhA1 TYR 214 HE2 0.07 0.00 -0.49 -0.04 6.85 6.39 1pbhA1 TRP 215 H 0.52 0.46 0.28 -0.55 7.97 8.68 1pbhA1 TRP 215 HE1 0.01 -0.23 -0.00 -0.04 10.20 9.93 1pbhA1 TRP 215 HA 0.22 0.23 1.00 -0.75 4.62 5.31 1pbhA1 TRP 215 HB2 0.11 -0.04 0.11 -0.04 3.23 3.37 1pbhA1 TRP 215 HB3 0.10 0.06 0.01 -0.04 3.23 3.36 1pbhA1 TRP 215 HD1 0.08 0.13 -0.25 -0.04 7.22 7.15 1pbhA1 TRP 215 HE3 0.21 0.26 0.09 -0.04 7.59 8.11 1pbhA1 TRP 215 HZ2 -0.10 -0.16 0.02 -0.04 7.44 7.16 1pbhA1 TRP 215 HZ3 -0.15 0.04 -0.14 -0.04 7.13 6.84 1pbhA1 TRP 215 HH2 -0.28 0.09 0.03 -0.04 7.19 6.99 1pbhA1 LEU 216 H 0.51 0.73 0.01 -0.55 8.37 9.07 1pbhA1 LEU 216 HA 0.25 0.18 0.80 -0.75 4.35 4.83 1pbhA1 LEU 216 HB2 0.37 0.03 -0.09 -0.04 1.64 1.90 1pbhA1 LEU 216 HB3 0.27 -0.17 0.09 -0.04 1.64 1.79 1pbhA1 LEU 216 HG 0.16 0.03 -0.29 -0.04 1.64 1.51 1pbhA1 LEU 216 HD13 0.05 0.04 -0.05 -0.04 0.93 0.92 1pbhA1 LEU 216 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1pbhA1 VAL 217 H -0.16 0.67 0.36 -0.55 8.24 8.55 1pbhA1 VAL 217 HA -0.06 0.22 1.22 -0.75 4.13 4.76 1pbhA1 VAL 217 HB -1.36 -0.01 -0.10 -0.04 2.12 0.61 1pbhA1 VAL 217 HG13 -0.18 0.02 -0.16 -0.04 0.97 0.62 1pbhA1 VAL 217 HG23 -0.13 0.02 -0.30 -0.04 0.95 0.50 1pbhA1 ALA 218 H -0.11 0.40 0.34 -0.55 8.40 8.49 1pbhA1 ALA 218 HA -0.26 0.14 0.90 -0.75 4.34 4.37 1pbhA1 ALA 218 HB3 -0.32 0.03 0.05 -0.04 1.41 1.13 1pbhA1 ASN 219 H -0.13 0.65 0.28 -0.55 8.53 8.79 1pbhA1 ASN 219 HD21 -2.51 -0.03 -0.12 -0.04 7.03 4.34 1pbhA1 ASN 219 HD22 -2.28 0.08 -0.15 -0.04 7.74 5.35 1pbhA1 ASN 219 HA -0.10 0.16 0.88 -0.75 4.76 4.95 1pbhA1 ASN 219 HB2 -0.01 0.18 0.01 -0.04 2.88 3.02 1pbhA1 ASN 219 HB3 -0.37 -0.13 0.04 -0.04 2.79 2.30 1pbhA1 SER 220 H -0.52 0.18 0.13 -0.55 8.46 7.70 1pbhA1 SER 220 HA -0.01 0.21 0.74 -0.75 4.49 4.68 1pbhA1 SER 220 HB2 -0.07 0.04 0.09 -0.04 3.95 3.98 1pbhA1 SER 220 HB3 -0.20 -0.05 0.07 -0.04 3.93 3.70 1pbhA1 TRP 221 H -0.13 0.19 -0.18 -0.55 7.97 7.29 1pbhA1 TRP 221 HE1 -0.15 0.26 -0.03 -0.04 10.20 10.24 1pbhA1 TRP 221 HA -0.02 0.11 1.07 -0.75 4.62 5.02 1pbhA1 TRP 221 HB2 -0.23 0.07 0.13 -0.04 3.23 3.15 1pbhA1 TRP 221 HB3 -0.05 -0.01 0.19 -0.04 3.23 3.31 1pbhA1 TRP 221 HD1 -0.17 0.14 -0.39 -0.04 7.22 6.75 1pbhA1 TRP 221 HE3 -1.60 0.03 -0.04 -0.04 7.59 5.93 1pbhA1 TRP 221 HZ2 -0.85 0.03 -0.22 -0.04 7.44 6.36 1pbhA1 TRP 221 HZ3 -0.92 0.01 -0.10 -0.04 7.13 6.08 1pbhA1 TRP 221 HH2 -0.31 -0.05 -0.13 -0.04 7.19 6.65 1pbhA1 ASN 222 H 0.14 0.51 -0.11 -0.55 8.53 8.53 1pbhA1 ASN 222 HD21 0.06 0.06 -0.02 -0.04 7.03 7.09 1pbhA1 ASN 222 HD22 0.07 0.14 -0.12 -0.04 7.74 7.79 1pbhA1 ASN 222 HA 0.09 0.17 0.13 -0.75 4.76 4.40 1pbhA1 ASN 222 HB2 0.15 -0.04 -0.31 -0.04 2.88 2.64 1pbhA1 ASN 222 HB3 0.06 -0.07 0.16 -0.04 2.79 2.90 1pbhA1 THR 223 H 0.04 0.14 0.07 -0.55 8.28 7.98 1pbhA1 THR 223 HA 0.10 0.24 0.26 -0.75 4.39 4.23 1pbhA1 THR 223 HB 0.05 0.01 0.03 -0.04 4.32 4.37 1pbhA1 THR 223 HG23 0.07 0.10 -0.04 -0.04 1.22 1.31 1pbhA1 ASP 224 H -0.01 0.04 -0.25 -0.55 8.40 7.63 1pbhA1 ASP 224 HA -0.06 0.17 0.64 -0.75 4.63 4.62 1pbhA1 ASP 224 HB2 -0.46 0.09 0.08 -0.04 2.71 2.38 1pbhA1 ASP 224 HB3 -0.79 -0.05 0.03 -0.04 2.70 1.86 1pbhA1 TRP 225 H 0.29 0.07 -0.26 -0.55 7.97 7.52 1pbhA1 TRP 225 HE1 0.28 0.17 0.10 -0.04 10.20 10.71 1pbhA1 TRP 225 HA 0.05 0.12 0.64 -0.75 4.62 4.67 1pbhA1 TRP 225 HB2 0.14 -0.00 0.03 -0.04 3.23 3.36 1pbhA1 TRP 225 HB3 0.18 0.05 -0.03 -0.04 3.23 3.39 1pbhA1 TRP 225 HD1 -0.06 -0.06 -0.00 -0.04 7.22 7.05 1pbhA1 TRP 225 HE3 0.04 0.01 -0.46 -0.04 7.59 7.15 1pbhA1 TRP 225 HZ2 -1.34 0.12 -0.12 -0.04 7.44 6.07 1pbhA1 TRP 225 HZ3 0.14 0.00 -0.42 -0.04 7.13 6.81 1pbhA1 TRP 225 HH2 -1.59 -0.08 -0.20 -0.04 7.19 5.28 1pbhA1 GLY 226 H -0.92 0.18 0.15 -0.55 8.43 7.29 1pbhA1 GLY 226 HA2 -0.60 0.17 0.25 -0.51 4.01 3.33 1pbhA1 GLY 226 HA3 -0.66 0.03 0.33 -0.51 4.01 3.19 1pbhA1 ASP 227 H 0.14 0.66 0.20 -0.55 8.40 8.86 1pbhA1 ASP 227 HA 0.03 0.13 0.79 -0.75 4.63 4.83 1pbhA1 ASP 227 HB2 0.07 0.06 0.11 -0.04 2.71 2.92 1pbhA1 ASP 227 HB3 0.17 -0.02 0.15 -0.04 2.70 2.96 1pbhA1 ASN 228 H 0.09 0.35 -0.04 -0.55 8.53 8.38 1pbhA1 ASN 228 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.98 1pbhA1 ASN 228 HD22 0.05 -0.02 -0.17 -0.04 7.74 7.56 1pbhA1 ASN 228 HA 0.13 0.26 0.38 -0.75 4.76 4.78 1pbhA1 ASN 228 HB2 0.20 0.10 -0.19 -0.04 2.88 2.94 1pbhA1 ASN 228 HB3 0.25 -0.01 0.26 -0.04 2.79 3.24 1pbhA1 GLY 229 H 0.21 0.32 -0.47 -0.55 8.43 7.94 1pbhA1 GLY 229 HA2 0.27 0.18 0.35 -0.51 4.01 4.30 1pbhA1 GLY 229 HA3 0.00 0.06 0.66 -0.51 4.01 4.23 1pbhA1 PHE 230 H 0.48 0.47 -0.49 -0.55 8.34 8.25 1pbhA1 PHE 230 HA 0.14 0.10 1.04 -0.75 4.62 5.14 1pbhA1 PHE 230 HB2 0.06 0.06 0.05 -0.04 3.15 3.28 1pbhA1 PHE 230 HB3 0.00 0.02 0.10 -0.04 3.06 3.14 1pbhA1 PHE 230 HD2 0.03 0.04 -0.20 -0.04 7.28 7.11 1pbhA1 PHE 230 HE2 0.03 0.04 -0.00 -0.04 7.38 7.40 1pbhA1 PHE 230 HZ 0.02 0.21 0.03 -0.04 7.32 7.55 1pbhA1 PHE 231 H -0.06 0.88 0.41 -0.55 8.34 9.01 1pbhA1 PHE 231 HA 0.08 0.09 0.53 -0.75 4.62 4.57 1pbhA1 PHE 231 HB2 -1.16 -0.06 -0.01 -0.04 3.15 1.89 1pbhA1 PHE 231 HB3 -0.24 0.08 -0.24 -0.04 3.06 2.62 1pbhA1 PHE 231 HD2 0.17 0.03 -0.43 -0.04 7.28 7.01 1pbhA1 PHE 231 HE2 -0.12 -0.01 -0.30 -0.04 7.38 6.91 1pbhA1 PHE 231 HZ -0.43 -0.00 -0.24 -0.04 7.32 6.61 1pbhA1 LYS 232 H 0.15 0.23 0.16 -0.55 8.42 8.40 1pbhA1 LYS 232 HA 0.09 0.38 1.14 -0.75 4.32 5.17 1pbhA1 LYS 232 HB2 -0.03 0.29 0.22 -0.04 1.87 2.31 1pbhA1 LYS 232 HB3 -0.27 -0.05 -0.02 -0.04 1.79 1.40 1pbhA1 LYS 232 HG2 -0.86 -0.05 -0.16 -0.04 1.46 0.36 1pbhA1 LYS 232 HG3 -0.07 0.03 -0.29 -0.04 1.46 1.09 1pbhA1 LYS 232 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1pbhA1 LYS 232 HD3 -0.27 -0.00 -0.09 -0.04 1.68 1.28 1pbhA1 LYS 232 HE2 -0.10 0.02 -0.12 -0.04 2.99 2.75 1pbhA1 LYS 232 HE3 -0.05 0.00 -0.06 -0.04 2.99 2.84 1pbhA1 ILE 233 H 0.31 0.37 0.26 -0.55 8.25 8.63 1pbhA1 ILE 233 HA 0.32 0.22 1.00 -0.75 4.18 4.97 1pbhA1 ILE 233 HB 0.52 -0.01 -0.14 -0.04 1.89 2.21 1pbhA1 ILE 233 HG12 0.41 0.07 -0.06 -0.04 1.49 1.86 1pbhA1 ILE 233 HG13 0.45 0.09 0.05 -0.04 1.21 1.76 1pbhA1 ILE 233 HG23 0.29 0.01 -0.10 -0.04 0.93 1.09 1pbhA1 ILE 233 HD13 0.30 -0.02 -0.13 -0.04 0.88 0.99 1pbhA1 LEU 234 H 0.09 0.56 0.18 -0.55 8.37 8.65 1pbhA1 LEU 234 HA 0.08 0.22 0.47 -0.75 4.35 4.37 1pbhA1 LEU 234 HB2 -0.23 0.11 0.11 -0.04 1.64 1.59 1pbhA1 LEU 234 HB3 -0.34 -0.16 0.16 -0.04 1.64 1.26 1pbhA1 LEU 234 HG -0.02 0.07 -0.26 -0.04 1.64 1.39 1pbhA1 LEU 234 HD13 -0.03 0.04 0.03 -0.04 0.93 0.93 1pbhA1 LEU 234 HD23 -0.19 -0.03 -0.02 -0.04 0.89 0.61 1pbhA1 ARG 235 H 0.00 0.56 0.05 -0.55 8.46 8.52 1pbhA1 ARG 235 HA 0.19 0.06 0.68 -0.75 4.34 4.52 1pbhA1 ARG 235 HB2 -1.41 0.02 -0.26 -0.04 1.90 0.20 1pbhA1 ARG 235 HB3 -0.44 0.03 -0.31 -0.04 1.80 1.04 1pbhA1 ARG 235 HG2 -0.49 0.03 -0.29 -0.04 1.67 0.89 1pbhA1 ARG 235 HG3 -0.68 -0.30 0.05 -0.04 1.67 0.70 1pbhA1 ARG 235 HD2 -1.19 -0.04 -0.03 -0.04 3.22 1.92 1pbhA1 ARG 235 HD3 -3.03 0.02 -0.04 -0.04 3.22 0.12 1pbhA1 GLY 236 H 0.17 0.11 0.13 -0.55 8.43 8.29 1pbhA1 GLY 236 HA2 0.05 -0.07 0.34 -0.51 4.01 3.83 1pbhA1 GLY 236 HA3 -0.05 0.17 0.41 -0.51 4.01 4.04 1pbhA1 GLN 237 H 0.16 -0.02 -0.19 -0.55 8.47 7.87 1pbhA1 GLN 237 HE21 0.06 0.03 0.00 -0.04 6.97 7.01 1pbhA1 GLN 237 HE22 0.12 -0.08 0.00 -0.04 7.69 7.69 1pbhA1 GLN 237 HA 0.07 0.25 0.73 -0.75 4.36 4.66 1pbhA1 GLN 237 HB2 0.09 0.07 -0.27 -0.04 2.15 2.00 1pbhA1 GLN 237 HB3 0.13 -0.04 0.04 -0.04 2.02 2.10 1pbhA1 GLN 237 HG2 0.05 -0.00 0.07 -0.04 2.40 2.48 1pbhA1 GLN 237 HG3 0.03 0.12 -0.15 -0.04 2.39 2.35 1pbhA1 ASP 238 H 0.16 0.03 0.02 -0.55 8.40 8.07 1pbhA1 ASP 238 HA 0.14 -0.14 0.25 -0.75 4.63 4.12 1pbhA1 ASP 238 HB2 0.08 0.05 -0.14 -0.04 2.71 2.66 1pbhA1 ASP 238 HB3 0.08 0.19 0.01 -0.04 2.70 2.94 1pbhA1 HIS 239 H 0.26 -0.02 -0.46 -0.55 8.41 7.65 1pbhA1 HIS 239 HA 0.09 0.13 0.41 -0.75 4.63 4.51 1pbhA1 HIS 239 HB2 0.10 0.05 0.00 -0.04 3.26 3.38 1pbhA1 HIS 239 HB3 0.14 0.08 0.10 -0.04 3.20 3.48 1pbhA1 HIS 239 HD2 0.07 0.01 -0.06 -0.04 6.97 6.94 1pbhA1 HIS 239 HE1 -0.04 0.15 0.10 -0.04 7.75 7.91 1pbhA1 CYS 240 H -0.17 0.22 0.27 -0.55 8.50 8.27 1pbhA1 CYS 240 HA 0.03 0.06 0.39 -0.75 4.58 4.31 1pbhA1 CYS 240 HB2 0.14 0.13 -0.12 -0.04 2.97 3.07 1pbhA1 CYS 240 HB3 0.18 0.01 0.27 -0.04 2.97 3.38 1pbhA1 GLY 241 H 0.07 0.59 -0.44 -0.55 8.43 8.11 1pbhA1 GLY 241 HA2 0.07 0.03 0.23 -0.51 4.01 3.83 1pbhA1 GLY 241 HA3 0.08 0.09 0.45 -0.51 4.01 4.12 1pbhA1 ILE 242 H 0.12 0.50 -0.49 -0.55 8.25 7.83 1pbhA1 ILE 242 HA 0.03 0.30 0.27 -0.75 4.18 4.03 1pbhA1 ILE 242 HB 0.12 0.23 0.03 -0.04 1.89 2.23 1pbhA1 ILE 242 HG12 -0.03 -0.01 -0.11 -0.04 1.49 1.31 1pbhA1 ILE 242 HG13 -0.30 -0.05 -0.09 -0.04 1.21 0.73 1pbhA1 ILE 242 HG23 0.19 -0.05 -0.14 -0.04 0.93 0.89 1pbhA1 ILE 242 HD13 -0.26 0.03 -0.15 -0.04 0.88 0.46 1pbhA1 GLU 243 H 0.06 -0.02 -0.32 -0.55 8.60 7.77 1pbhA1 GLU 243 HA -0.15 0.27 0.82 -0.75 4.29 4.48 1pbhA1 GLU 243 HB2 0.10 -0.06 0.02 -0.04 2.09 2.11 1pbhA1 GLU 243 HB3 0.05 0.02 0.12 -0.04 1.99 2.13 1pbhA1 GLU 243 HG2 0.29 0.08 -0.04 -0.04 2.34 2.63 1pbhA1 GLU 243 HG3 0.08 0.06 -0.23 -0.04 2.34 2.21 1pbhA1 SER 244 H 0.01 0.56 -0.30 -0.55 8.46 8.17 1pbhA1 SER 244 HA 0.01 0.26 1.03 -0.75 4.49 5.03 1pbhA1 SER 244 HB2 0.03 0.03 0.14 -0.04 3.95 4.10 1pbhA1 SER 244 HB3 0.03 -0.07 -0.04 -0.04 3.93 3.81 1pbhA1 GLU 245 H -0.02 0.13 -0.09 -0.55 8.60 8.07 1pbhA1 GLU 245 HA 0.00 0.23 0.78 -0.75 4.29 4.55 1pbhA1 GLU 245 HB2 0.03 -0.01 -0.25 -0.04 2.09 1.83 1pbhA1 GLU 245 HB3 0.02 -0.07 0.07 -0.04 1.99 1.97 1pbhA1 GLU 245 HG2 0.05 -0.02 0.02 -0.04 2.34 2.36 1pbhA1 GLU 245 HG3 0.04 0.06 0.06 -0.04 2.34 2.46 1pbhA1 VAL 246 H -0.06 0.15 -0.11 -0.55 8.24 7.67 1pbhA1 VAL 246 HA -0.11 0.36 0.75 -0.75 4.13 4.38 1pbhA1 VAL 246 HB -0.12 0.00 0.02 -0.04 2.12 1.97 1pbhA1 VAL 246 HG13 -0.21 -0.02 -0.06 -0.04 0.97 0.63 1pbhA1 VAL 246 HG23 -0.08 0.01 0.06 -0.04 0.95 0.90 1pbhA1 VAL 247 H -0.19 0.74 0.55 -0.55 8.24 8.80 1pbhA1 VAL 247 HA -0.28 0.32 1.13 -0.75 4.13 4.55 1pbhA1 VAL 247 HB -0.16 -0.04 0.01 -0.04 2.12 1.89 1pbhA1 VAL 247 HG13 -0.09 0.01 0.03 -0.04 0.97 0.88 1pbhA1 VAL 247 HG23 -0.73 -0.00 0.01 -0.04 0.95 0.19 1pbhA1 ALA 248 H -0.80 0.77 0.42 -0.55 8.40 8.25 1pbhA1 ALA 248 HA -1.51 0.11 0.68 -0.75 4.34 2.87 1pbhA1 ALA 248 HB3 -0.42 0.02 -0.04 -0.04 1.41 0.93 1pbhA1 GLY 249 H -0.43 0.36 0.21 -0.55 8.43 8.02 1pbhA1 GLY 249 HA2 -0.23 0.12 0.69 -0.51 4.01 4.08 1pbhA1 GLY 249 HA3 0.51 0.05 0.36 -0.51 4.01 4.42 1pbhA1 ILE 250 H 0.41 0.22 0.23 -0.55 8.25 8.55 1pbhA1 ILE 250 HA 0.47 0.29 0.90 -0.75 4.18 5.08 1pbhA1 ILE 250 HB 0.32 -0.11 0.08 -0.04 1.89 2.13 1pbhA1 ILE 250 HG12 0.21 0.11 0.05 -0.04 1.49 1.81 1pbhA1 ILE 250 HG13 0.39 -0.01 -0.29 -0.04 1.21 1.25 1pbhA1 ILE 250 HG23 0.12 0.03 -0.10 -0.04 0.93 0.94 1pbhA1 ILE 250 HD13 0.12 -0.02 -0.07 -0.04 0.88 0.87 1pbhA1 PRO 251 HA 0.11 -0.05 0.52 -0.51 4.44 4.51 1pbhA1 PRO 251 HB2 0.24 0.09 -0.15 -0.04 2.28 2.41 1pbhA1 PRO 251 HB3 0.40 0.05 -0.00 -0.04 2.02 2.42 1pbhA1 PRO 251 HG2 0.26 0.17 -0.09 -0.04 2.03 2.33 1pbhA1 PRO 251 HG3 0.49 0.01 -0.12 -0.04 2.03 2.37 1pbhA1 PRO 251 HD2 0.44 0.12 0.15 -0.04 3.68 4.35 1pbhA1 PRO 251 HD3 0.56 0.20 0.24 -0.04 3.65 4.61 1pbhA1 ARG 252 H 0.02 0.41 0.18 -0.55 8.46 8.52 1pbhA1 ARG 252 HA 0.06 -0.00 0.56 -0.75 4.34 4.20 1pbhA1 ARG 252 HB2 0.02 0.08 0.11 -0.04 1.90 2.07 1pbhA1 ARG 252 HB3 0.04 0.01 -0.01 -0.04 1.80 1.80 1pbhA1 ARG 252 HG2 0.25 -0.08 -0.01 -0.04 1.67 1.79 1pbhA1 ARG 252 HG3 0.06 -0.09 -0.56 -0.04 1.67 1.04 1pbhA1 ARG 252 HD2 -0.09 0.16 -0.04 -0.04 3.22 3.20 1pbhA1 ARG 252 HD3 -0.04 0.04 -0.14 -0.04 3.22 3.04 1pbhA1 THR 253 H -0.04 0.06 0.15 -0.55 8.28 7.90 1pbhA1 THR 253 HA 0.03 0.13 0.37 -0.75 4.39 4.16 1pbhA1 THR 253 HB -0.05 0.04 0.12 -0.04 4.32 4.38 1pbhA1 THR 253 HG23 -0.04 -0.02 -0.14 -0.04 1.22 0.98 1pbhA1 ASP 254 H 0.02 0.15 0.06 -0.55 8.40 8.08 1pbhA1 ASP 254 HA 0.02 0.05 0.19 -0.75 4.63 4.13 1pbhA1 ASP 254 HB2 0.00 -0.03 -0.04 -0.04 2.71 2.60 1pbhA1 ASP 254 HB3 -0.01 0.12 -0.21 -0.04 2.70 2.56