============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 16 1.000 28.408 -0.383 17.395 -99.200 -91.000 HIS 25 0.900 23.354 8.408 5.463 -99.200 -91.000 TYR 27 0.840 18.215 3.490 12.660 -99.200 -91.000 TYR 30 0.840 24.185 -3.205 10.099 -99.200 -91.000 TYR 40 0.840 13.854 -14.976 0.953 -99.200 -91.000 HIS 42 0.900 11.317 -19.494 -0.148 -99.200 -91.000 PHE 67 1.000 22.109 -15.679 13.473 -99.200 -91.000 PHE 90 1.000 18.883 2.252 31.312 -99.200 -91.000 PHE 105 1.000 21.518 12.975 30.322 -99.200 -91.000 HIS 125 0.900 7.354 18.026 30.036 -99.200 -91.000 HIS 126 0.900 10.657 13.771 24.343 -99.200 -91.000 TYR 133 0.840 4.101 8.031 32.148 -99.200 -91.000 PHE 134 1.000 13.686 2.443 30.644 -99.200 -91.000 PHE 137 1.000 6.271 6.581 27.311 -99.200 -91.000 TYR 164 0.840 -11.508 19.397 15.471 -99.200 -91.000 PHE 172 1.000 -6.526 0.488 14.707 -99.200 -91.000 HIS 188 0.900 -12.494 22.499 11.756 -99.200 -91.000 PHE 191 1.000 -3.995 23.235 8.719 -99.200 -91.000 HIS 203 0.900 -5.018 24.540 23.448 -99.200 -91.000 HIS 213 0.900 -9.606 13.442 34.224 -99.200 -91.000 PHE 214 1.000 -6.837 8.398 25.048 -99.200 -91.000 PHE 226 1.000 -0.314 16.092 22.465 -99.200 -91.000 TYR 241 0.840 -6.703 -0.979 30.147 -99.200 -91.000 HIS 243 0.900 0.007 6.658 32.556 -99.200 -91.000 TYR 256 0.840 -7.464 11.448 4.250 -99.200 -91.000 TYR 257 0.840 -7.667 10.764 -0.686 -99.200 -91.000 TYR 262 0.840 4.040 11.365 7.899 -99.200 -91.000 PHE 263 1.000 0.796 10.391 12.148 -99.200 -91.000 PHE 269 1.000 4.718 1.849 1.614 -99.200 -91.000 HIS 276 0.900 9.453 3.340 -7.594 -99.200 -91.000 PHE 282 1.000 6.193 11.852 -10.527 -99.200 -91.000 TYR 287 0.840 2.589 19.526 4.486 -99.200 -91.000 PHE 311 1.000 0.747 2.979 -3.048 -99.200 -91.000 TYR 313 0.840 0.330 11.806 -10.011 -99.200 -91.000 TRP 316 1.040 6.301 1.170 -6.793 -99.200 -91.000 TRP6 316 1.020 6.777 1.415 -4.512 -99.200 -91.000 TYR 318 0.840 -3.942 1.520 -2.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bpyA1 THR 10 HA 0.02 -0.29 0.25 -0.75 4.39 3.61 1bpyA1 THR 10 HB 0.02 -0.04 0.05 -0.04 4.32 4.31 1bpyA1 THR 10 HG23 0.00 0.02 0.06 -0.04 1.22 1.27 1bpyA1 LEU 11 H 0.03 -0.30 0.06 -0.55 8.37 7.61 1bpyA1 LEU 11 HA 0.02 0.10 0.47 -0.75 4.35 4.18 1bpyA1 LEU 11 HB2 -0.00 0.24 -0.19 -0.04 1.64 1.64 1bpyA1 LEU 11 HB3 0.03 0.02 -0.05 -0.04 1.64 1.60 1bpyA1 LEU 11 HG -0.02 0.10 -0.40 -0.04 1.64 1.29 1bpyA1 LEU 11 HD13 0.03 -0.05 -0.07 -0.04 0.93 0.80 1bpyA1 LEU 11 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 1bpyA1 ASN 12 H 0.04 0.34 0.11 -0.55 8.53 8.47 1bpyA1 ASN 12 HA 0.08 0.19 0.81 -0.75 4.76 5.08 1bpyA1 ASN 12 HB2 0.07 0.21 0.12 -0.04 2.88 3.24 1bpyA1 ASN 12 HB3 0.07 -0.09 0.21 -0.04 2.79 2.94 1bpyA1 ASN 12 HD21 0.13 0.70 0.16 -0.04 7.03 7.99 1bpyA1 ASN 12 HD22 0.10 0.15 0.01 -0.04 7.74 7.96 1bpyA1 GLY 13 H 0.04 0.07 -0.09 -0.55 8.43 7.91 1bpyA1 GLY 13 HA2 0.01 0.15 0.44 -0.51 4.01 4.10 1bpyA1 GLY 13 HA3 0.03 0.15 0.31 -0.51 4.01 3.99 1bpyA1 GLY 14 H 0.09 0.16 -0.13 -0.55 8.43 8.00 1bpyA1 GLY 14 HA2 0.08 0.09 0.35 -0.51 4.01 4.02 1bpyA1 GLY 14 HA3 0.28 0.12 0.24 -0.51 4.01 4.14 1bpyA1 ILE 15 H -0.05 0.17 -0.64 -0.55 8.25 7.19 1bpyA1 ILE 15 HA -0.63 0.11 0.65 -0.75 4.18 3.56 1bpyA1 ILE 15 HB -0.04 0.19 0.14 -0.04 1.89 2.14 1bpyA1 ILE 15 HG12 -0.15 -0.02 -0.06 -0.04 1.49 1.21 1bpyA1 ILE 15 HG13 0.03 -0.09 -0.12 -0.04 1.21 1.00 1bpyA1 ILE 15 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.61 1bpyA1 ILE 15 HD13 0.10 0.02 -0.01 -0.04 0.88 0.95 1bpyA1 THR 16 H -0.05 0.63 0.14 -0.55 8.28 8.46 1bpyA1 THR 16 HA -0.04 0.00 0.49 -0.75 4.39 4.09 1bpyA1 THR 16 HB -0.01 0.00 0.05 -0.04 4.32 4.33 1bpyA1 THR 16 HG23 0.01 0.05 0.00 -0.04 1.22 1.24 1bpyA1 ASP 17 H -0.06 0.63 -0.30 -0.55 8.40 8.11 1bpyA1 ASP 17 HA -0.02 0.05 0.34 -0.75 4.63 4.24 1bpyA1 ASP 17 HB2 -0.04 0.04 0.08 -0.04 2.71 2.75 1bpyA1 ASP 17 HB3 -0.01 -0.03 -0.05 -0.04 2.70 2.57 1bpyA1 MET 18 H -0.18 0.40 -0.23 -0.55 8.47 7.91 1bpyA1 MET 18 HA -0.09 -0.01 0.39 -0.75 4.52 4.05 1bpyA1 MET 18 HB2 -0.23 0.02 0.10 -0.04 2.15 2.00 1bpyA1 MET 18 HB3 -0.38 0.23 0.20 -0.04 2.03 2.04 1bpyA1 MET 18 HG2 -0.14 0.00 -0.44 -0.04 2.63 2.02 1bpyA1 MET 18 HG3 -0.11 -0.11 -0.06 -0.04 2.56 2.25 1bpyA1 MET 18 HE3 0.13 0.01 -0.16 -0.04 2.10 2.05 1bpyA1 LEU 19 H -0.10 0.58 -0.20 -0.55 8.37 8.10 1bpyA1 LEU 19 HA -0.06 -0.07 0.36 -0.75 4.35 3.82 1bpyA1 LEU 19 HB2 -0.03 0.18 0.17 -0.04 1.64 1.93 1bpyA1 LEU 19 HB3 0.05 0.07 -0.05 -0.04 1.64 1.66 1bpyA1 LEU 19 HG 0.11 0.03 -0.04 -0.04 1.64 1.70 1bpyA1 LEU 19 HD13 0.13 -0.04 -0.02 -0.04 0.93 0.96 1bpyA1 LEU 19 HD23 -0.02 0.06 -0.18 -0.04 0.89 0.71 1bpyA1 THR 20 H -0.03 0.72 -0.18 -0.55 8.28 8.24 1bpyA1 THR 20 HA 0.02 -0.03 0.34 -0.75 4.39 3.97 1bpyA1 THR 20 HB -0.00 0.13 0.15 -0.04 4.32 4.56 1bpyA1 THR 20 HG23 0.03 -0.03 -0.03 -0.04 1.22 1.15 1bpyA1 GLU 21 H -0.04 0.61 -0.13 -0.55 8.60 8.50 1bpyA1 GLU 21 HA 0.01 0.04 0.41 -0.75 4.29 4.01 1bpyA1 GLU 21 HB2 -0.02 0.10 0.08 -0.04 2.09 2.20 1bpyA1 GLU 21 HB3 -0.05 0.01 0.10 -0.04 1.99 2.00 1bpyA1 GLU 21 HG2 0.00 -0.06 -0.06 -0.04 2.34 2.19 1bpyA1 GLU 21 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1bpyA1 LEU 22 H -0.17 0.77 -0.06 -0.55 8.37 8.36 1bpyA1 LEU 22 HA -0.21 -0.04 0.38 -0.75 4.35 3.73 1bpyA1 LEU 22 HB2 -0.62 0.18 0.22 -0.04 1.64 1.38 1bpyA1 LEU 22 HB3 -1.59 -0.09 -0.06 -0.04 1.64 -0.14 1bpyA1 LEU 22 HG -0.40 -0.09 -0.03 -0.04 1.64 1.08 1bpyA1 LEU 22 HD13 -0.27 -0.04 -0.04 -0.04 0.93 0.55 1bpyA1 LEU 22 HD23 -0.16 0.03 -0.10 -0.04 0.89 0.62 1bpyA1 ALA 23 H -0.11 0.69 -0.27 -0.55 8.40 8.16 1bpyA1 ALA 23 HA 0.18 -0.03 0.53 -0.75 4.34 4.27 1bpyA1 ALA 23 HB3 0.16 0.05 0.08 -0.04 1.41 1.66 1bpyA1 ASN 24 H 0.08 0.47 -0.27 -0.55 8.53 8.26 1bpyA1 ASN 24 HA 0.08 0.01 0.48 -0.75 4.76 4.57 1bpyA1 ASN 24 HB2 0.07 0.11 0.22 -0.04 2.88 3.23 1bpyA1 ASN 24 HB3 0.05 -0.03 0.01 -0.04 2.79 2.78 1bpyA1 ASN 24 HD21 0.06 -0.02 -0.05 -0.04 7.03 6.98 1bpyA1 ASN 24 HD22 0.05 -0.02 -0.07 -0.04 7.74 7.66 1bpyA1 PHE 25 H 0.16 0.57 -0.16 -0.55 8.34 8.35 1bpyA1 PHE 25 HA -0.00 0.02 0.36 -0.75 4.62 4.25 1bpyA1 PHE 25 HB2 -0.02 0.05 0.09 -0.04 3.15 3.23 1bpyA1 PHE 25 HB3 -0.06 0.10 0.22 -0.04 3.06 3.28 1bpyA1 PHE 25 HD2 0.01 0.03 -0.03 -0.04 7.28 7.24 1bpyA1 PHE 25 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.33 1bpyA1 PHE 25 HZ 0.02 0.01 -0.05 -0.04 7.32 7.27 1bpyA1 GLU 26 H 0.30 0.56 -0.04 -0.55 8.60 8.87 1bpyA1 GLU 26 HA -0.05 -0.10 0.38 -0.75 4.29 3.77 1bpyA1 GLU 26 HB2 0.27 0.12 0.02 -0.04 2.09 2.46 1bpyA1 GLU 26 HB3 0.20 -0.03 0.04 -0.04 1.99 2.17 1bpyA1 GLU 26 HG2 0.41 0.16 0.15 -0.04 2.34 3.02 1bpyA1 GLU 26 HG3 0.46 -0.02 -0.04 -0.04 2.34 2.71 1bpyA1 LYS 27 H 0.06 0.55 -0.34 -0.55 8.42 8.13 1bpyA1 LYS 27 HA -0.11 -0.10 0.39 -0.75 4.32 3.74 1bpyA1 LYS 27 HB2 -0.53 -0.11 0.06 -0.04 1.87 1.24 1bpyA1 LYS 27 HB3 -0.15 0.32 0.20 -0.04 1.79 2.12 1bpyA1 LYS 27 HG2 -0.36 0.05 -0.02 -0.04 1.46 1.09 1bpyA1 LYS 27 HG3 -0.24 0.08 -0.59 -0.04 1.46 0.67 1bpyA1 LYS 27 HD2 -0.33 -0.05 -0.05 -0.04 1.69 1.21 1bpyA1 LYS 27 HD3 -0.95 -0.06 -0.02 -0.04 1.68 0.62 1bpyA1 LYS 27 HE2 -0.58 0.01 -0.04 -0.04 2.99 2.34 1bpyA1 LYS 27 HE3 -0.26 0.06 -0.05 -0.04 2.99 2.70 1bpyA1 ASN 28 H -0.11 0.71 0.03 -0.55 8.53 8.63 1bpyA1 ASN 28 HA -0.12 0.08 0.74 -0.75 4.76 4.71 1bpyA1 ASN 28 HB2 -0.05 0.02 -0.00 -0.04 2.88 2.80 1bpyA1 ASN 28 HB3 -0.06 -0.02 -0.09 -0.04 2.79 2.58 1bpyA1 ASN 28 HD21 -0.07 -0.01 -0.02 -0.04 7.03 6.88 1bpyA1 ASN 28 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.66 1bpyA1 VAL 29 H -0.24 0.44 0.09 -0.55 8.24 7.98 1bpyA1 VAL 29 HA -0.16 0.11 0.55 -0.75 4.13 3.87 1bpyA1 VAL 29 HB -0.90 0.02 0.12 -0.04 2.12 1.31 1bpyA1 VAL 29 HG13 -0.31 -0.02 -0.16 -0.04 0.97 0.44 1bpyA1 VAL 29 HG23 -0.10 -0.00 0.01 -0.04 0.95 0.81 1bpyA1 SER 30 H -0.49 0.24 0.01 -0.55 8.46 7.68 1bpyA1 SER 30 HA -0.17 0.09 0.45 -0.75 4.49 4.10 1bpyA1 SER 30 HB2 -0.11 0.02 0.19 -0.04 3.95 4.00 1bpyA1 SER 30 HB3 -0.04 -0.03 0.03 -0.04 3.93 3.85 1bpyA1 GLN 31 H -0.14 0.31 -0.30 -0.55 8.47 7.79 1bpyA1 GLN 31 HA -0.09 0.16 0.31 -0.75 4.36 3.99 1bpyA1 GLN 31 HB2 -0.07 0.19 -0.37 -0.04 2.15 1.87 1bpyA1 GLN 31 HB3 -0.06 -0.11 0.26 -0.04 2.02 2.07 1bpyA1 GLN 31 HG2 -0.08 -0.05 0.04 -0.04 2.40 2.26 1bpyA1 GLN 31 HG3 -0.09 0.17 -0.24 -0.04 2.39 2.19 1bpyA1 GLN 31 HE21 -0.06 -0.04 -0.06 -0.04 6.97 6.77 1bpyA1 GLN 31 HE22 -0.07 -0.05 -0.01 -0.04 7.69 7.52 1bpyA1 ALA 32 H -0.04 0.53 -0.23 -0.55 8.40 8.12 1bpyA1 ALA 32 HA 0.00 0.13 0.62 -0.75 4.34 4.33 1bpyA1 ALA 32 HB3 0.06 0.00 0.06 -0.04 1.41 1.49 1bpyA1 ILE 33 H -0.08 0.35 -0.12 -0.55 8.25 7.86 1bpyA1 ILE 33 HA 0.04 0.10 0.36 -0.75 4.18 3.93 1bpyA1 ILE 33 HB -0.35 0.03 -0.03 -0.04 1.89 1.50 1bpyA1 ILE 33 HG12 -0.10 0.06 -0.00 -0.04 1.49 1.41 1bpyA1 ILE 33 HG13 -0.09 0.01 -0.10 -0.04 1.21 1.00 1bpyA1 ILE 33 HG23 -0.04 0.02 0.03 -0.04 0.93 0.89 1bpyA1 ILE 33 HD13 -0.08 -0.01 0.03 -0.04 0.88 0.78 1bpyA1 HIS 34 H -0.05 0.12 -0.23 -0.55 8.41 7.69 1bpyA1 HIS 34 HA 0.05 0.18 0.59 -0.75 4.63 4.70 1bpyA1 HIS 34 HB2 0.03 -0.00 0.06 -0.04 3.26 3.31 1bpyA1 HIS 34 HB3 0.01 0.06 0.04 -0.04 3.20 3.27 1bpyA1 HIS 34 HD2 0.02 0.02 0.01 -0.04 6.97 6.97 1bpyA1 HIS 34 HE1 0.02 0.05 -0.04 -0.04 7.75 7.75 1bpyA1 LYS 35 H 0.13 0.12 -0.12 -0.55 8.42 7.99 1bpyA1 LYS 35 HA 0.02 0.04 0.40 -0.75 4.32 4.03 1bpyA1 LYS 35 HB2 0.18 0.22 0.12 -0.04 1.87 2.36 1bpyA1 LYS 35 HB3 0.24 0.00 0.06 -0.04 1.79 2.06 1bpyA1 LYS 35 HG2 0.08 -0.01 0.02 -0.04 1.46 1.51 1bpyA1 LYS 35 HG3 0.11 -0.03 0.05 -0.04 1.46 1.56 1bpyA1 LYS 35 HD2 0.19 0.03 0.03 -0.04 1.69 1.90 1bpyA1 LYS 35 HD3 0.14 -0.03 0.02 -0.04 1.68 1.77 1bpyA1 LYS 35 HE2 0.08 -0.00 0.01 -0.04 2.99 3.04 1bpyA1 LYS 35 HE3 0.10 0.04 0.02 -0.04 2.99 3.11 1bpyA1 TYR 36 H 0.22 0.26 -0.32 -0.55 8.29 7.90 1bpyA1 TYR 36 HA 0.18 0.07 0.43 -0.75 4.56 4.49 1bpyA1 TYR 36 HB2 0.05 -0.01 0.06 -0.04 3.06 3.11 1bpyA1 TYR 36 HB3 0.02 0.02 0.12 -0.04 2.98 3.10 1bpyA1 TYR 36 HD2 0.03 0.11 -0.06 -0.04 7.15 7.19 1bpyA1 TYR 36 HE2 0.02 0.01 -0.08 -0.04 6.85 6.76 1bpyA1 ASN 37 H 0.13 0.48 -0.21 -0.55 8.53 8.37 1bpyA1 ASN 37 HA -0.26 -0.01 0.44 -0.75 4.76 4.18 1bpyA1 ASN 37 HB2 0.09 0.03 0.22 -0.04 2.88 3.18 1bpyA1 ASN 37 HB3 0.01 -0.02 0.06 -0.04 2.79 2.80 1bpyA1 ASN 37 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 1bpyA1 ASN 37 HD22 -0.16 -0.04 0.03 -0.04 7.74 7.53 1bpyA1 ALA 38 H 0.01 0.70 -0.20 -0.55 8.40 8.37 1bpyA1 ALA 38 HA -0.06 0.02 0.39 -0.75 4.34 3.93 1bpyA1 ALA 38 HB3 -0.16 -0.01 0.12 -0.04 1.41 1.32 1bpyA1 TYR 39 H -0.04 0.63 -0.01 -0.55 8.29 8.31 1bpyA1 TYR 39 HA -0.02 -0.07 0.34 -0.75 4.56 4.06 1bpyA1 TYR 39 HB2 0.02 0.13 0.17 -0.04 3.06 3.34 1bpyA1 TYR 39 HB3 0.00 0.07 -0.03 -0.04 2.98 2.98 1bpyA1 TYR 39 HD2 0.04 0.08 -0.04 -0.04 7.15 7.19 1bpyA1 TYR 39 HE2 0.04 -0.06 -0.04 -0.04 6.85 6.75 1bpyA1 ARG 40 H -0.09 0.54 -0.13 -0.55 8.46 8.22 1bpyA1 ARG 40 HA -0.02 0.03 0.38 -0.75 4.34 3.98 1bpyA1 ARG 40 HB2 -0.12 -0.02 -0.09 -0.04 1.90 1.63 1bpyA1 ARG 40 HB3 -0.11 -0.02 0.06 -0.04 1.80 1.69 1bpyA1 ARG 40 HG2 -0.58 0.03 0.02 -0.04 1.67 1.10 1bpyA1 ARG 40 HG3 -0.42 0.08 0.08 -0.04 1.67 1.38 1bpyA1 ARG 40 HD2 -1.36 -0.01 -0.09 -0.04 3.22 1.72 1bpyA1 ARG 40 HD3 -0.39 -0.02 -0.06 -0.04 3.22 2.71 1bpyA1 LYS 41 H -0.06 0.67 -0.03 -0.55 8.42 8.45 1bpyA1 LYS 41 HA -0.01 0.01 0.46 -0.75 4.32 4.02 1bpyA1 LYS 41 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 1bpyA1 LYS 41 HB3 -0.02 0.01 0.13 -0.04 1.79 1.88 1bpyA1 LYS 41 HG2 -0.01 0.03 -0.09 -0.04 1.46 1.35 1bpyA1 LYS 41 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 1bpyA1 LYS 41 HD2 -0.04 0.17 0.25 -0.04 1.69 2.04 1bpyA1 LYS 41 HD3 -0.03 -0.14 0.17 -0.04 1.68 1.64 1bpyA1 LYS 41 HE2 -0.03 -0.16 0.14 -0.04 2.99 2.90 1bpyA1 LYS 41 HE3 -0.03 -0.05 0.04 -0.04 2.99 2.92 1bpyA1 ALA 42 H -0.02 0.63 -0.13 -0.55 8.40 8.33 1bpyA1 ALA 42 HA -0.02 0.01 0.21 -0.75 4.34 3.79 1bpyA1 ALA 42 HB3 -0.02 0.05 0.01 -0.04 1.41 1.41 1bpyA1 ALA 43 H 0.01 0.52 -0.23 -0.55 8.40 8.16 1bpyA1 ALA 43 HA 0.01 -0.02 0.50 -0.75 4.34 4.07 1bpyA1 ALA 43 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 1bpyA1 SER 44 H 0.00 0.68 -0.04 -0.55 8.46 8.56 1bpyA1 SER 44 HA 0.01 0.05 0.43 -0.75 4.49 4.23 1bpyA1 SER 44 HB2 0.03 -0.03 0.02 -0.04 3.95 3.92 1bpyA1 SER 44 HB3 0.01 -0.05 0.13 -0.04 3.93 3.98 1bpyA1 VAL 45 H 0.01 0.65 -0.07 -0.55 8.24 8.27 1bpyA1 VAL 45 HA 0.02 0.02 0.38 -0.75 4.13 3.80 1bpyA1 VAL 45 HB -0.01 -0.06 -0.01 -0.04 2.12 2.00 1bpyA1 VAL 45 HG13 0.01 0.07 0.07 -0.04 0.97 1.07 1bpyA1 VAL 45 HG23 -0.02 0.02 0.00 -0.04 0.95 0.90 1bpyA1 ILE 46 H 0.00 0.59 -0.11 -0.55 8.25 8.18 1bpyA1 ILE 46 HA 0.03 0.06 0.40 -0.75 4.18 3.92 1bpyA1 ILE 46 HB -0.01 -0.05 0.15 -0.04 1.89 1.94 1bpyA1 ILE 46 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.41 1bpyA1 ILE 46 HG13 0.05 0.11 -0.54 -0.04 1.21 0.79 1bpyA1 ILE 46 HG23 -0.03 0.09 0.07 -0.04 0.93 1.02 1bpyA1 ILE 46 HD13 0.05 -0.03 0.05 -0.04 0.88 0.91 1bpyA1 ALA 47 H 0.03 0.36 -0.65 -0.55 8.40 7.59 1bpyA1 ALA 47 HA 0.04 -0.05 0.47 -0.75 4.34 4.06 1bpyA1 ALA 47 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 1bpyA1 LYS 48 H 0.06 0.38 -0.19 -0.55 8.42 8.12 1bpyA1 LYS 48 HA 0.02 0.11 0.65 -0.75 4.32 4.35 1bpyA1 LYS 48 HB2 0.04 0.04 0.10 -0.04 1.87 2.01 1bpyA1 LYS 48 HB3 0.02 -0.06 0.05 -0.04 1.79 1.76 1bpyA1 LYS 48 HG2 0.00 0.05 -0.06 -0.04 1.46 1.40 1bpyA1 LYS 48 HG3 0.01 0.01 -0.07 -0.04 1.46 1.37 1bpyA1 LYS 48 HD2 -0.00 -0.05 -0.05 -0.04 1.69 1.55 1bpyA1 LYS 48 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1bpyA1 LYS 48 HE2 -0.03 0.06 -0.01 -0.04 2.99 2.97 1bpyA1 LYS 48 HE3 -0.02 -0.10 -0.09 -0.04 2.99 2.75 1bpyA1 TYR 49 H 0.19 0.24 -0.28 -0.55 8.29 7.88 1bpyA1 TYR 49 HA 0.03 0.02 0.44 -0.75 4.56 4.30 1bpyA1 TYR 49 HB2 0.02 0.05 0.14 -0.04 3.06 3.23 1bpyA1 TYR 49 HB3 0.03 0.12 0.19 -0.04 2.98 3.29 1bpyA1 TYR 49 HD2 0.06 0.05 0.02 -0.04 7.15 7.24 1bpyA1 TYR 49 HE2 0.06 -0.06 -0.12 -0.04 6.85 6.69 1bpyA1 PRO 50 HA -0.20 0.18 0.51 -0.51 4.44 4.42 1bpyA1 PRO 50 HB2 -0.38 -0.06 0.15 -0.04 2.28 1.95 1bpyA1 PRO 50 HB3 -0.18 0.05 0.14 -0.04 2.02 1.99 1bpyA1 PRO 50 HG2 -0.16 -0.05 0.05 -0.04 2.03 1.84 1bpyA1 PRO 50 HG3 -0.09 0.07 0.11 -0.04 2.03 2.08 1bpyA1 PRO 50 HD2 -0.43 0.01 0.11 -0.04 3.68 3.32 1bpyA1 PRO 50 HD3 0.03 0.11 0.22 -0.04 3.65 3.97 1bpyA1 HIS 51 H -0.60 0.21 -0.49 -0.55 8.41 6.98 1bpyA1 HIS 51 HA -0.17 0.18 0.84 -0.75 4.63 4.73 1bpyA1 HIS 51 HB2 -0.58 -0.03 -0.18 -0.04 3.26 2.43 1bpyA1 HIS 51 HB3 -0.11 0.00 -0.13 -0.04 3.20 2.92 1bpyA1 HIS 51 HD2 -0.73 -0.00 -0.14 -0.04 6.97 6.05 1bpyA1 HIS 51 HE1 -0.06 -0.02 -0.04 -0.04 7.75 7.59 1bpyA1 LYS 52 H 0.06 0.15 0.07 -0.55 8.42 8.14 1bpyA1 LYS 52 HA 0.08 0.09 0.51 -0.75 4.32 4.25 1bpyA1 LYS 52 HB2 0.04 0.01 0.10 -0.04 1.87 1.97 1bpyA1 LYS 52 HB3 0.06 -0.04 0.16 -0.04 1.79 1.92 1bpyA1 LYS 52 HG2 0.07 0.13 -0.13 -0.04 1.46 1.49 1bpyA1 LYS 52 HG3 0.06 0.12 0.07 -0.04 1.46 1.67 1bpyA1 LYS 52 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 1bpyA1 LYS 52 HD3 0.04 -0.05 0.02 -0.04 1.68 1.65 1bpyA1 LYS 52 HE2 0.04 0.00 0.00 -0.04 2.99 2.99 1bpyA1 LYS 52 HE3 0.05 0.01 0.03 -0.04 2.99 3.04 1bpyA1 ILE 53 H 0.17 0.17 0.14 -0.55 8.25 8.19 1bpyA1 ILE 53 HA 0.17 -0.03 0.41 -0.75 4.18 3.98 1bpyA1 ILE 53 HB 0.12 -0.02 0.10 -0.04 1.89 2.05 1bpyA1 ILE 53 HG12 0.31 0.01 -0.07 -0.04 1.49 1.70 1bpyA1 ILE 53 HG13 0.36 0.17 0.07 -0.04 1.21 1.77 1bpyA1 ILE 53 HG23 0.06 -0.04 -0.09 -0.04 0.93 0.81 1bpyA1 ILE 53 HD13 0.04 -0.00 0.03 -0.04 0.88 0.90 1bpyA1 LYS 54 H 0.08 0.04 0.20 -0.55 8.42 8.19 1bpyA1 LYS 54 HA 0.05 0.22 0.78 -0.75 4.32 4.62 1bpyA1 LYS 54 HB2 0.04 -0.05 0.07 -0.04 1.87 1.88 1bpyA1 LYS 54 HB3 0.03 -0.02 0.12 -0.04 1.79 1.88 1bpyA1 LYS 54 HG2 0.05 0.13 -0.03 -0.04 1.46 1.56 1bpyA1 LYS 54 HG3 0.03 -0.04 0.02 -0.04 1.46 1.43 1bpyA1 LYS 54 HD2 0.04 -0.05 0.07 -0.04 1.69 1.70 1bpyA1 LYS 54 HD3 0.06 0.22 -0.37 -0.04 1.68 1.55 1bpyA1 LYS 54 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 1bpyA1 LYS 54 HE3 0.04 0.04 -0.04 -0.04 2.99 2.99 1bpyA1 SER 55 H 0.05 0.21 0.11 -0.55 8.46 8.29 1bpyA1 SER 55 HA 0.04 0.21 0.45 -0.75 4.49 4.44 1bpyA1 SER 55 HB2 0.02 -0.02 0.13 -0.04 3.95 4.05 1bpyA1 SER 55 HB3 0.02 0.20 -0.33 -0.04 3.93 3.77 1bpyA1 GLY 56 H 0.03 0.23 0.11 -0.55 8.43 8.26 1bpyA1 GLY 56 HA2 0.02 0.12 0.41 -0.51 4.01 4.04 1bpyA1 GLY 56 HA3 0.02 0.22 0.37 -0.51 4.01 4.12 1bpyA1 ALA 57 H 0.00 0.13 -0.02 -0.55 8.40 7.98 1bpyA1 ALA 57 HA -0.01 0.09 0.31 -0.75 4.34 3.98 1bpyA1 ALA 57 HB3 -0.00 0.02 0.03 -0.04 1.41 1.41 1bpyA1 GLU 58 H -0.00 0.04 -0.36 -0.55 8.60 7.73 1bpyA1 GLU 58 HA -0.03 0.08 0.27 -0.75 4.29 3.86 1bpyA1 GLU 58 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 1bpyA1 GLU 58 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 1bpyA1 GLU 58 HG2 -0.05 0.07 -0.35 -0.04 2.34 1.96 1bpyA1 GLU 58 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1bpyA1 ALA 59 H -0.03 0.25 -0.51 -0.55 8.40 7.57 1bpyA1 ALA 59 HA -0.19 0.18 0.68 -0.75 4.34 4.26 1bpyA1 ALA 59 HB3 -0.06 -0.02 0.07 -0.04 1.41 1.36 1bpyA1 LYS 60 H -0.04 0.53 -0.01 -0.55 8.42 8.34 1bpyA1 LYS 60 HA -0.04 0.01 0.24 -0.75 4.32 3.77 1bpyA1 LYS 60 HB2 -0.02 -0.07 -0.01 -0.04 1.87 1.73 1bpyA1 LYS 60 HB3 -0.03 0.05 0.05 -0.04 1.79 1.82 1bpyA1 LYS 60 HG2 -0.02 0.08 -0.10 -0.04 1.46 1.37 1bpyA1 LYS 60 HG3 -0.02 0.01 -0.30 -0.04 1.46 1.11 1bpyA1 LYS 60 HD2 -0.01 -0.07 -0.14 -0.04 1.69 1.43 1bpyA1 LYS 60 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.56 1bpyA1 LYS 60 HE2 -0.01 -0.17 -0.36 -0.04 2.99 2.40 1bpyA1 LYS 60 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.83 1bpyA1 LYS 61 H -0.06 0.25 -0.48 -0.55 8.42 7.57 1bpyA1 LYS 61 HA -0.04 -0.03 0.29 -0.75 4.32 3.79 1bpyA1 LYS 61 HB2 -0.09 0.18 -0.02 -0.04 1.87 1.90 1bpyA1 LYS 61 HB3 -0.04 -0.06 0.07 -0.04 1.79 1.72 1bpyA1 LYS 61 HG2 -0.03 -0.04 -0.03 -0.04 1.46 1.31 1bpyA1 LYS 61 HG3 -0.04 0.15 -0.00 -0.04 1.46 1.52 1bpyA1 LYS 61 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 1bpyA1 LYS 61 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.61 1bpyA1 LYS 61 HE2 -0.01 0.00 -0.06 -0.04 2.99 2.89 1bpyA1 LYS 61 HE3 -0.01 -0.03 -0.13 -0.04 2.99 2.77 1bpyA1 LEU 62 H -0.10 0.59 -0.61 -0.55 8.37 7.71 1bpyA1 LEU 62 HA -0.07 0.17 0.92 -0.75 4.35 4.62 1bpyA1 LEU 62 HB2 -0.11 -0.06 0.03 -0.04 1.64 1.46 1bpyA1 LEU 62 HB3 -0.08 -0.00 0.05 -0.04 1.64 1.57 1bpyA1 LEU 62 HG -0.31 0.06 -0.04 -0.04 1.64 1.30 1bpyA1 LEU 62 HD13 -0.44 -0.03 -0.06 -0.04 0.93 0.36 1bpyA1 LEU 62 HD23 -0.16 0.01 -0.07 -0.04 0.89 0.63 1bpyA1 PRO 63 HA -0.01 0.07 0.52 -0.51 4.44 4.51 1bpyA1 PRO 63 HB2 0.01 0.00 -0.02 -0.04 2.28 2.23 1bpyA1 PRO 63 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 1bpyA1 PRO 63 HG2 -0.00 0.00 0.16 -0.04 2.03 2.14 1bpyA1 PRO 63 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 1bpyA1 PRO 63 HD2 -0.03 0.07 0.25 -0.04 3.68 3.92 1bpyA1 PRO 63 HD3 -0.02 0.24 0.25 -0.04 3.65 4.08 1bpyA1 GLY 64 H -0.02 0.22 0.09 -0.55 8.43 8.18 1bpyA1 GLY 64 HA2 -0.03 -0.05 0.31 -0.51 4.01 3.74 1bpyA1 GLY 64 HA3 -0.02 0.21 0.82 -0.51 4.01 4.51 1bpyA1 VAL 65 H -0.04 0.31 -0.62 -0.55 8.24 7.33 1bpyA1 VAL 65 HA -0.04 -0.06 0.47 -0.75 4.13 3.74 1bpyA1 VAL 65 HB -0.06 0.28 -0.04 -0.04 2.12 2.26 1bpyA1 VAL 65 HG13 -0.04 -0.05 -0.30 -0.04 0.97 0.54 1bpyA1 VAL 65 HG23 -0.06 -0.01 -0.10 -0.04 0.95 0.74 1bpyA1 GLY 66 H -0.05 -0.05 0.10 -0.55 8.43 7.88 1bpyA1 GLY 66 HA2 -0.03 0.33 0.80 -0.51 4.01 4.60 1bpyA1 GLY 66 HA3 -0.04 -0.06 0.31 -0.51 4.01 3.71 1bpyA1 THR 67 H -0.02 0.20 0.14 -0.55 8.28 8.05 1bpyA1 THR 67 HA -0.01 0.17 0.58 -0.75 4.39 4.38 1bpyA1 THR 67 HB -0.01 0.09 0.07 -0.04 4.32 4.43 1bpyA1 THR 67 HG23 -0.01 0.02 0.11 -0.04 1.22 1.29 1bpyA1 LYS 68 H -0.02 0.15 -0.01 -0.55 8.42 7.99 1bpyA1 LYS 68 HA 0.01 0.10 0.47 -0.75 4.32 4.15 1bpyA1 LYS 68 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.95 1bpyA1 LYS 68 HB3 0.03 0.05 0.01 -0.04 1.79 1.83 1bpyA1 LYS 68 HG2 0.02 0.03 0.06 -0.04 1.46 1.52 1bpyA1 LYS 68 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 1bpyA1 LYS 68 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 1bpyA1 LYS 68 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1bpyA1 LYS 68 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 1bpyA1 LYS 68 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 1bpyA1 ILE 69 H -0.03 0.12 -0.15 -0.55 8.25 7.64 1bpyA1 ILE 69 HA 0.06 0.04 0.30 -0.75 4.18 3.83 1bpyA1 ILE 69 HB -0.03 -0.10 0.04 -0.04 1.89 1.76 1bpyA1 ILE 69 HG12 0.03 -0.01 0.01 -0.04 1.49 1.48 1bpyA1 ILE 69 HG13 -0.14 -0.06 0.04 -0.04 1.21 1.00 1bpyA1 ILE 69 HG23 0.01 0.04 -0.08 -0.04 0.93 0.86 1bpyA1 ILE 69 HD13 -0.13 0.05 -0.04 -0.04 0.88 0.72 1bpyA1 ALA 70 H 0.00 0.25 -0.94 -0.55 8.40 7.17 1bpyA1 ALA 70 HA 0.01 0.10 0.71 -0.75 4.34 4.41 1bpyA1 ALA 70 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 1bpyA1 GLU 71 H 0.02 0.51 0.09 -0.55 8.60 8.68 1bpyA1 GLU 71 HA 0.03 0.07 0.61 -0.75 4.29 4.23 1bpyA1 GLU 71 HB2 0.03 0.11 0.26 -0.04 2.09 2.45 1bpyA1 GLU 71 HB3 0.03 -0.04 0.08 -0.04 1.99 2.01 1bpyA1 GLU 71 HG2 0.02 -0.00 0.06 -0.04 2.34 2.37 1bpyA1 GLU 71 HG3 0.01 -0.01 0.04 -0.04 2.34 2.35 1bpyA1 LYS 72 H 0.04 0.49 -0.18 -0.55 8.42 8.22 1bpyA1 LYS 72 HA 0.06 0.01 0.48 -0.75 4.32 4.12 1bpyA1 LYS 72 HB2 0.06 0.10 0.06 -0.04 1.87 2.05 1bpyA1 LYS 72 HB3 0.05 0.00 -0.06 -0.04 1.79 1.75 1bpyA1 LYS 72 HG2 0.05 -0.06 -0.01 -0.04 1.46 1.40 1bpyA1 LYS 72 HG3 0.05 0.10 -0.01 -0.04 1.46 1.57 1bpyA1 LYS 72 HD2 0.14 -0.01 -0.13 -0.04 1.69 1.65 1bpyA1 LYS 72 HD3 0.07 0.01 -0.07 -0.04 1.68 1.65 1bpyA1 LYS 72 HE2 0.16 0.03 -0.07 -0.04 2.99 3.07 1bpyA1 LYS 72 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.90 1bpyA1 ILE 73 H 0.05 0.42 -0.23 -0.55 8.25 7.94 1bpyA1 ILE 73 HA 0.11 0.07 0.39 -0.75 4.18 4.00 1bpyA1 ILE 73 HB 0.04 0.01 0.12 -0.04 1.89 2.03 1bpyA1 ILE 73 HG12 -0.01 -0.07 0.02 -0.04 1.49 1.39 1bpyA1 ILE 73 HG13 0.02 0.62 0.22 -0.04 1.21 2.03 1bpyA1 ILE 73 HG23 0.08 -0.01 -0.18 -0.04 0.93 0.78 1bpyA1 ILE 73 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.79 1bpyA1 ASP 74 H 0.07 0.27 -0.75 -0.55 8.40 7.44 1bpyA1 ASP 74 HA 0.07 0.09 0.58 -0.75 4.63 4.61 1bpyA1 ASP 74 HB2 0.04 0.17 0.24 -0.04 2.71 3.12 1bpyA1 ASP 74 HB3 0.03 0.01 0.05 -0.04 2.70 2.74 1bpyA1 GLU 75 H 0.07 0.48 0.11 -0.55 8.60 8.72 1bpyA1 GLU 75 HA 0.02 0.04 0.49 -0.75 4.29 4.09 1bpyA1 GLU 75 HB2 0.04 -0.00 0.17 -0.04 2.09 2.26 1bpyA1 GLU 75 HB3 0.08 0.04 0.23 -0.04 1.99 2.29 1bpyA1 GLU 75 HG2 0.04 0.26 -0.08 -0.04 2.34 2.52 1bpyA1 GLU 75 HG3 0.02 0.00 0.10 -0.04 2.34 2.42 1bpyA1 PHE 76 H 0.20 0.53 -0.24 -0.55 8.34 8.28 1bpyA1 PHE 76 HA 0.01 0.18 0.40 -0.75 4.62 4.45 1bpyA1 PHE 76 HB2 0.01 -0.07 -0.05 -0.04 3.15 3.00 1bpyA1 PHE 76 HB3 0.01 0.03 0.09 -0.04 3.06 3.15 1bpyA1 PHE 76 HD2 0.01 -0.03 -0.28 -0.04 7.28 6.94 1bpyA1 PHE 76 HE2 0.01 0.02 -0.15 -0.04 7.38 7.22 1bpyA1 PHE 76 HZ 0.01 -0.10 -0.09 -0.04 7.32 7.10 1bpyA1 LEU 77 H 0.14 0.50 -0.19 -0.55 8.37 8.27 1bpyA1 LEU 77 HA -0.18 0.03 0.39 -0.75 4.35 3.84 1bpyA1 LEU 77 HB2 0.07 0.06 0.15 -0.04 1.64 1.88 1bpyA1 LEU 77 HB3 0.01 0.01 -0.09 -0.04 1.64 1.54 1bpyA1 LEU 77 HG 0.07 0.01 -0.14 -0.04 1.64 1.54 1bpyA1 LEU 77 HD13 0.12 0.00 -0.01 -0.04 0.93 1.00 1bpyA1 LEU 77 HD23 0.18 -0.05 -0.15 -0.04 0.89 0.83 1bpyA1 ALA 78 H -0.04 0.30 -0.41 -0.55 8.40 7.71 1bpyA1 ALA 78 HA -0.05 0.11 0.73 -0.75 4.34 4.38 1bpyA1 ALA 78 HB3 -0.02 -0.03 0.14 -0.04 1.41 1.46 1bpyA1 THR 79 H -0.09 0.77 0.17 -0.55 8.28 8.58 1bpyA1 THR 79 HA -0.07 0.19 0.83 -0.75 4.39 4.58 1bpyA1 THR 79 HB -0.04 -0.04 0.09 -0.04 4.32 4.29 1bpyA1 THR 79 HG23 -0.02 0.03 0.05 -0.04 1.22 1.24 1bpyA1 GLY 80 H -0.39 0.75 0.06 -0.55 8.43 8.31 1bpyA1 GLY 80 HA2 -0.64 0.03 0.34 -0.51 4.01 3.23 1bpyA1 GLY 80 HA3 -0.22 0.09 0.62 -0.51 4.01 4.00 1bpyA1 LYS 81 H -0.14 0.03 -0.43 -0.55 8.42 7.33 1bpyA1 LYS 81 HA 0.16 0.20 0.76 -0.75 4.32 4.68 1bpyA1 LYS 81 HB2 -0.01 0.00 -0.20 -0.04 1.87 1.62 1bpyA1 LYS 81 HB3 0.03 -0.17 -0.07 -0.04 1.79 1.54 1bpyA1 LYS 81 HG2 -0.03 0.14 -0.52 -0.04 1.46 1.01 1bpyA1 LYS 81 HG3 0.00 -0.02 -0.14 -0.04 1.46 1.26 1bpyA1 LYS 81 HD2 0.06 -0.15 0.03 -0.04 1.69 1.59 1bpyA1 LYS 81 HD3 0.06 0.45 0.11 -0.04 1.68 2.27 1bpyA1 LYS 81 HE2 0.02 0.05 -0.05 -0.04 2.99 2.97 1bpyA1 LYS 81 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 1bpyA1 LEU 82 H 0.09 0.27 0.05 -0.55 8.37 8.23 1bpyA1 LEU 82 HA 0.07 0.16 0.80 -0.75 4.35 4.63 1bpyA1 LEU 82 HB2 0.15 0.14 -0.24 -0.04 1.64 1.65 1bpyA1 LEU 82 HB3 0.04 -0.05 0.08 -0.04 1.64 1.67 1bpyA1 LEU 82 HG 0.03 -0.09 0.02 -0.04 1.64 1.57 1bpyA1 LEU 82 HD13 0.08 0.03 0.03 -0.04 0.93 1.02 1bpyA1 LEU 82 HD23 -0.02 -0.05 -0.10 -0.04 0.89 0.69 1bpyA1 ARG 83 H 0.02 0.25 0.07 -0.55 8.46 8.25 1bpyA1 ARG 83 HA 0.00 0.12 0.37 -0.75 4.34 4.07 1bpyA1 ARG 83 HB2 0.00 0.11 0.09 -0.04 1.90 2.06 1bpyA1 ARG 83 HB3 0.00 -0.00 0.15 -0.04 1.80 1.91 1bpyA1 ARG 83 HG2 -0.01 0.00 -0.31 -0.04 1.67 1.30 1bpyA1 ARG 83 HG3 -0.01 -0.07 -0.16 -0.04 1.67 1.39 1bpyA1 ARG 83 HD2 0.00 0.05 -0.04 -0.04 3.22 3.19 1bpyA1 ARG 83 HD3 0.00 0.03 -0.01 -0.04 3.22 3.19 1bpyA1 LYS 84 H -0.02 0.15 -0.05 -0.55 8.42 7.94 1bpyA1 LYS 84 HA -0.06 0.08 0.33 -0.75 4.32 3.91 1bpyA1 LYS 84 HB2 -0.04 0.01 0.09 -0.04 1.87 1.89 1bpyA1 LYS 84 HB3 -0.06 -0.01 -0.04 -0.04 1.79 1.63 1bpyA1 LYS 84 HG2 -0.21 0.03 -0.07 -0.04 1.46 1.17 1bpyA1 LYS 84 HG3 -0.09 0.03 0.02 -0.04 1.46 1.37 1bpyA1 LYS 84 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.54 1bpyA1 LYS 84 HD3 -0.14 0.02 -0.10 -0.04 1.68 1.42 1bpyA1 LYS 84 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1bpyA1 LYS 84 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1bpyA1 LEU 85 H -0.04 0.19 -0.60 -0.55 8.37 7.37 1bpyA1 LEU 85 HA -0.11 0.07 0.49 -0.75 4.35 4.05 1bpyA1 LEU 85 HB2 -0.03 -0.10 0.08 -0.04 1.64 1.55 1bpyA1 LEU 85 HB3 -0.00 0.08 0.13 -0.04 1.64 1.80 1bpyA1 LEU 85 HG -0.02 0.05 -0.04 -0.04 1.64 1.58 1bpyA1 LEU 85 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.74 1bpyA1 LEU 85 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 1bpyA1 GLU 86 H -0.01 0.39 0.13 -0.55 8.60 8.57 1bpyA1 GLU 86 HA 0.00 0.05 0.36 -0.75 4.29 3.95 1bpyA1 GLU 86 HB2 -0.00 0.04 0.26 -0.04 2.09 2.35 1bpyA1 GLU 86 HB3 0.00 0.00 -0.01 -0.04 1.99 1.95 1bpyA1 GLU 86 HG2 0.02 0.08 -0.00 -0.04 2.34 2.40 1bpyA1 GLU 86 HG3 0.01 -0.04 -0.08 -0.04 2.34 2.19 1bpyA1 LYS 87 H -0.02 0.88 0.02 -0.55 8.42 8.74 1bpyA1 LYS 87 HA -0.00 0.06 0.37 -0.75 4.32 4.00 1bpyA1 LYS 87 HB2 -0.00 0.00 0.01 -0.04 1.87 1.84 1bpyA1 LYS 87 HB3 -0.02 -0.05 -0.07 -0.04 1.79 1.61 1bpyA1 LYS 87 HG2 -0.03 0.02 -0.16 -0.04 1.46 1.25 1bpyA1 LYS 87 HG3 0.00 -0.01 -0.24 -0.04 1.46 1.17 1bpyA1 LYS 87 HD2 0.00 0.01 -0.04 -0.04 1.69 1.63 1bpyA1 LYS 87 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.54 1bpyA1 LYS 87 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1bpyA1 LYS 87 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.90 1bpyA1 ILE 88 H -0.07 0.44 -0.36 -0.55 8.25 7.71 1bpyA1 ILE 88 HA 0.01 -0.05 0.40 -0.75 4.18 3.79 1bpyA1 ILE 88 HB -0.11 0.12 0.23 -0.04 1.89 2.09 1bpyA1 ILE 88 HG12 -0.37 -0.10 0.06 -0.04 1.49 1.04 1bpyA1 ILE 88 HG13 -0.26 0.20 0.19 -0.04 1.21 1.29 1bpyA1 ILE 88 HG23 0.14 -0.02 -0.09 -0.04 0.93 0.91 1bpyA1 ILE 88 HD13 -0.97 -0.05 -0.02 -0.04 0.88 -0.20 1bpyA1 ARG 89 H -0.01 0.71 -0.20 -0.55 8.46 8.41 1bpyA1 ARG 89 HA 0.04 -0.03 0.31 -0.75 4.34 3.90 1bpyA1 ARG 89 HB2 0.01 0.14 0.24 -0.04 1.90 2.25 1bpyA1 ARG 89 HB3 0.02 -0.07 0.04 -0.04 1.80 1.75 1bpyA1 ARG 89 HG2 0.03 -0.04 0.02 -0.04 1.67 1.65 1bpyA1 ARG 89 HG3 0.01 0.08 0.02 -0.04 1.67 1.73 1bpyA1 ARG 89 HD2 0.01 -0.10 -0.21 -0.04 3.22 2.88 1bpyA1 ARG 89 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 1bpyA1 GLN 90 H 0.02 0.36 -0.64 -0.55 8.47 7.66 1bpyA1 GLN 90 HA 0.02 0.08 0.62 -0.75 4.36 4.33 1bpyA1 GLN 90 HB2 0.01 -0.07 0.07 -0.04 2.15 2.12 1bpyA1 GLN 90 HB3 0.01 0.04 0.07 -0.04 2.02 2.11 1bpyA1 GLN 90 HG2 0.02 -0.05 -1.09 -0.04 2.40 1.24 1bpyA1 GLN 90 HG3 0.02 -0.09 -0.08 -0.04 2.39 2.20 1bpyA1 GLN 90 HE21 0.01 -0.11 -0.01 -0.04 6.97 6.82 1bpyA1 GLN 90 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.62 1bpyA1 ASP 91 H 0.04 0.51 -0.02 -0.55 8.40 8.38 1bpyA1 ASP 91 HA 0.04 0.03 0.70 -0.75 4.63 4.64 1bpyA1 ASP 91 HB2 0.06 0.03 0.13 -0.04 2.71 2.89 1bpyA1 ASP 91 HB3 0.09 0.17 0.26 -0.04 2.70 3.18 1bpyA1 ASP 92 H 0.03 0.14 0.23 -0.55 8.40 8.26 1bpyA1 ASP 92 HA 0.03 0.25 0.67 -0.75 4.63 4.83 1bpyA1 ASP 92 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 1bpyA1 ASP 92 HB3 0.02 0.09 0.06 -0.04 2.70 2.83 1bpyA1 THR 93 H 0.04 0.09 -0.01 -0.55 8.28 7.85 1bpyA1 THR 93 HA 0.03 0.13 0.40 -0.75 4.39 4.20 1bpyA1 THR 93 HB 0.03 -0.05 0.07 -0.04 4.32 4.33 1bpyA1 THR 93 HG23 0.02 0.03 -0.04 -0.04 1.22 1.18 1bpyA1 SER 94 H 0.06 0.02 -0.33 -0.55 8.46 7.67 1bpyA1 SER 94 HA 0.05 0.03 0.34 -0.75 4.49 4.15 1bpyA1 SER 94 HB2 0.16 0.01 -0.01 -0.04 3.95 4.07 1bpyA1 SER 94 HB3 0.14 -0.05 0.05 -0.04 3.93 4.02 1bpyA1 SER 95 H 0.06 0.52 -0.18 -0.55 8.46 8.32 1bpyA1 SER 95 HA 0.09 -0.00 0.34 -0.75 4.49 4.16 1bpyA1 SER 95 HB2 0.04 0.03 0.04 -0.04 3.95 4.02 1bpyA1 SER 95 HB3 0.06 -0.05 0.08 -0.04 3.93 3.97 1bpyA1 SER 96 H 0.06 0.48 -0.31 -0.55 8.46 8.15 1bpyA1 SER 96 HA 0.13 0.09 0.52 -0.75 4.49 4.48 1bpyA1 SER 96 HB2 0.07 0.02 0.11 -0.04 3.95 4.11 1bpyA1 SER 96 HB3 0.08 0.00 0.12 -0.04 3.93 4.10 1bpyA1 ILE 97 H 0.06 0.54 -0.00 -0.55 8.25 8.30 1bpyA1 ILE 97 HA 0.06 -0.00 0.31 -0.75 4.18 3.80 1bpyA1 ILE 97 HB 0.00 -0.01 -0.05 -0.04 1.89 1.79 1bpyA1 ILE 97 HG12 0.03 -0.01 -0.05 -0.04 1.49 1.41 1bpyA1 ILE 97 HG13 0.03 0.37 0.09 -0.04 1.21 1.65 1bpyA1 ILE 97 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.73 1bpyA1 ILE 97 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.73 1bpyA1 ASN 98 H 0.08 0.66 -0.24 -0.55 8.53 8.48 1bpyA1 ASN 98 HA 0.04 -0.01 0.31 -0.75 4.76 4.35 1bpyA1 ASN 98 HB2 0.10 0.07 0.04 -0.04 2.88 3.05 1bpyA1 ASN 98 HB3 0.09 -0.03 -0.05 -0.04 2.79 2.76 1bpyA1 ASN 98 HD21 0.05 -0.08 -0.17 -0.04 7.03 6.79 1bpyA1 ASN 98 HD22 0.03 0.03 -0.12 -0.04 7.74 7.64 1bpyA1 PHE 99 H 0.21 0.52 -0.36 -0.55 8.34 8.15 1bpyA1 PHE 99 HA 0.10 0.01 0.37 -0.75 4.62 4.34 1bpyA1 PHE 99 HB2 0.04 -0.04 0.11 -0.04 3.15 3.22 1bpyA1 PHE 99 HB3 0.02 0.09 0.21 -0.04 3.06 3.35 1bpyA1 PHE 99 HD2 0.03 0.04 -0.14 -0.04 7.28 7.17 1bpyA1 PHE 99 HE2 -0.19 -0.01 -0.26 -0.04 7.38 6.88 1bpyA1 PHE 99 HZ -0.65 -0.04 -0.09 -0.04 7.32 6.50 1bpyA1 LEU 100 H 0.16 0.91 0.02 -0.55 8.37 8.92 1bpyA1 LEU 100 HA -0.16 -0.05 0.29 -0.75 4.35 3.68 1bpyA1 LEU 100 HB2 0.11 0.23 0.10 -0.04 1.64 2.05 1bpyA1 LEU 100 HB3 0.11 -0.10 -0.07 -0.04 1.64 1.54 1bpyA1 LEU 100 HG 0.22 -0.08 -0.11 -0.04 1.64 1.64 1bpyA1 LEU 100 HD13 0.20 -0.01 -0.24 -0.04 0.93 0.85 1bpyA1 LEU 100 HD23 0.18 0.05 -0.04 -0.04 0.89 1.04 1bpyA1 THR 101 H 0.00 0.75 -0.18 -0.55 8.28 8.31 1bpyA1 THR 101 HA -0.01 0.08 0.18 -0.75 4.39 3.88 1bpyA1 THR 101 HB -0.04 -0.08 0.05 -0.04 4.32 4.21 1bpyA1 THR 101 HG23 -0.02 -0.05 -0.15 -0.04 1.22 0.95 1bpyA1 ARG 102 H -0.08 0.51 -0.71 -0.55 8.46 7.62 1bpyA1 ARG 102 HA -0.03 0.02 0.50 -0.75 4.34 4.08 1bpyA1 ARG 102 HB2 0.04 0.02 0.05 -0.04 1.90 1.96 1bpyA1 ARG 102 HB3 -0.08 -0.09 0.15 -0.04 1.80 1.74 1bpyA1 ARG 102 HG2 0.01 -0.14 -0.01 -0.04 1.67 1.48 1bpyA1 ARG 102 HG3 -0.02 0.32 0.09 -0.04 1.67 2.02 1bpyA1 ARG 102 HD2 0.10 -0.11 -0.04 -0.04 3.22 3.12 1bpyA1 ARG 102 HD3 0.08 -0.01 0.11 -0.04 3.22 3.36 1bpyA1 VAL 103 H 0.01 0.61 -0.32 -0.55 8.24 7.99 1bpyA1 VAL 103 HA 0.18 0.11 0.71 -0.75 4.13 4.38 1bpyA1 VAL 103 HB 0.07 0.00 0.09 -0.04 2.12 2.24 1bpyA1 VAL 103 HG13 0.13 -0.00 -0.27 -0.04 0.97 0.79 1bpyA1 VAL 103 HG23 0.01 0.02 -0.06 -0.04 0.95 0.88 1bpyA1 SER 104 H 0.18 0.21 0.08 -0.55 8.46 8.39 1bpyA1 SER 104 HA 0.10 0.06 0.34 -0.75 4.49 4.25 1bpyA1 SER 104 HB2 0.22 0.10 0.09 -0.04 3.95 4.32 1bpyA1 SER 104 HB3 0.34 -0.03 0.12 -0.04 3.93 4.32 1bpyA1 GLY 105 H -0.09 0.22 0.13 -0.55 8.43 8.15 1bpyA1 GLY 105 HA2 -0.76 -0.03 0.28 -0.51 4.01 2.98 1bpyA1 GLY 105 HA3 -0.11 0.02 0.58 -0.51 4.01 4.00 1bpyA1 ILE 106 H 0.02 0.83 -0.04 -0.55 8.25 8.51 1bpyA1 ILE 106 HA -0.00 -0.00 0.96 -0.75 4.18 4.37 1bpyA1 ILE 106 HB 0.06 0.33 0.14 -0.04 1.89 2.37 1bpyA1 ILE 106 HG12 0.20 -0.09 -0.25 -0.04 1.49 1.31 1bpyA1 ILE 106 HG13 0.13 0.03 -0.25 -0.04 1.21 1.08 1bpyA1 ILE 106 HG23 0.12 -0.05 -0.25 -0.04 0.93 0.71 1bpyA1 ILE 106 HD13 0.27 0.01 -0.12 -0.04 0.88 1.00 1bpyA1 GLY 107 H -0.07 0.07 0.20 -0.55 8.43 8.09 1bpyA1 GLY 107 HA2 -0.06 0.31 0.78 -0.51 4.01 4.54 1bpyA1 GLY 107 HA3 -0.08 0.01 0.29 -0.51 4.01 3.73 1bpyA1 PRO 108 HA -0.07 0.11 0.44 -0.51 4.44 4.41 1bpyA1 PRO 108 HB2 -0.08 -0.07 0.11 -0.04 2.28 2.19 1bpyA1 PRO 108 HB3 -0.09 0.33 0.19 -0.04 2.02 2.41 1bpyA1 PRO 108 HG2 -0.11 -0.01 0.12 -0.04 2.03 1.99 1bpyA1 PRO 108 HG3 -0.11 0.15 0.18 -0.04 2.03 2.20 1bpyA1 PRO 108 HD2 -0.09 0.05 0.21 -0.04 3.68 3.80 1bpyA1 PRO 108 HD3 -0.09 0.18 0.20 -0.04 3.65 3.90 1bpyA1 SER 109 H -0.09 0.08 -0.06 -0.55 8.46 7.85 1bpyA1 SER 109 HA -0.08 0.22 0.70 -0.75 4.49 4.58 1bpyA1 SER 109 HB2 -0.09 0.02 0.06 -0.04 3.95 3.90 1bpyA1 SER 109 HB3 -0.07 0.05 0.10 -0.04 3.93 3.96 1bpyA1 ALA 110 H -0.15 0.16 0.02 -0.55 8.40 7.88 1bpyA1 ALA 110 HA -0.44 0.06 0.47 -0.75 4.34 3.68 1bpyA1 ALA 110 HB3 -0.33 0.02 0.15 -0.04 1.41 1.21 1bpyA1 ALA 111 H -0.09 0.49 -0.10 -0.55 8.40 8.15 1bpyA1 ALA 111 HA 0.16 0.06 0.30 -0.75 4.34 4.10 1bpyA1 ALA 111 HB3 0.03 0.03 -0.08 -0.04 1.41 1.35 1bpyA1 ARG 112 H -0.07 0.29 -0.50 -0.55 8.46 7.63 1bpyA1 ARG 112 HA 0.01 0.06 0.67 -0.75 4.34 4.32 1bpyA1 ARG 112 HB2 -0.04 0.13 0.11 -0.04 1.90 2.07 1bpyA1 ARG 112 HB3 -0.05 0.07 0.18 -0.04 1.80 1.96 1bpyA1 ARG 112 HG2 -0.02 -0.04 -0.02 -0.04 1.67 1.56 1bpyA1 ARG 112 HG3 -0.01 -0.05 0.06 -0.04 1.67 1.63 1bpyA1 ARG 112 HD2 -0.04 0.02 0.03 -0.04 3.22 3.18 1bpyA1 ARG 112 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.11 1bpyA1 LYS 113 H -0.11 0.42 0.05 -0.55 8.42 8.23 1bpyA1 LYS 113 HA -0.02 0.05 0.45 -0.75 4.32 4.04 1bpyA1 LYS 113 HB2 -0.06 -0.03 0.10 -0.04 1.87 1.84 1bpyA1 LYS 113 HB3 -0.14 0.10 0.20 -0.04 1.79 1.91 1bpyA1 LYS 113 HG2 -0.19 0.20 -0.31 -0.04 1.46 1.12 1bpyA1 LYS 113 HG3 -0.04 -0.03 -0.19 -0.04 1.46 1.16 1bpyA1 LYS 113 HD2 -0.15 -0.00 -0.01 -0.04 1.69 1.48 1bpyA1 LYS 113 HD3 -0.27 -0.05 0.04 -0.04 1.68 1.36 1bpyA1 LYS 113 HE2 -1.43 0.14 0.16 -0.04 2.99 1.82 1bpyA1 LYS 113 HE3 -0.85 0.04 -0.02 -0.04 2.99 2.12 1bpyA1 PHE 114 H -0.09 0.78 -0.02 -0.55 8.34 8.46 1bpyA1 PHE 114 HA 0.00 0.00 0.35 -0.75 4.62 4.23 1bpyA1 PHE 114 HB2 0.01 0.03 0.08 -0.04 3.15 3.23 1bpyA1 PHE 114 HB3 0.02 0.11 -0.10 -0.04 3.06 3.05 1bpyA1 PHE 114 HD2 0.01 -0.03 -0.12 -0.04 7.28 7.10 1bpyA1 PHE 114 HE2 0.00 0.04 -0.08 -0.04 7.38 7.31 1bpyA1 PHE 114 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 1bpyA1 VAL 115 H 0.14 0.36 -0.39 -0.55 8.24 7.81 1bpyA1 VAL 115 HA 0.09 0.13 0.22 -0.75 4.13 3.81 1bpyA1 VAL 115 HB 0.05 0.05 0.21 -0.04 2.12 2.39 1bpyA1 VAL 115 HG13 0.04 -0.04 -0.21 -0.04 0.97 0.72 1bpyA1 VAL 115 HG23 0.08 0.03 0.06 -0.04 0.95 1.07 1bpyA1 ASP 116 H 0.05 0.66 -0.23 -0.55 8.40 8.33 1bpyA1 ASP 116 HA 0.03 -0.06 0.36 -0.75 4.63 4.21 1bpyA1 ASP 116 HB2 0.02 0.13 0.25 -0.04 2.71 3.08 1bpyA1 ASP 116 HB3 0.02 -0.09 0.03 -0.04 2.70 2.62 1bpyA1 GLU 117 H 0.09 0.50 -0.36 -0.55 8.60 8.28 1bpyA1 GLU 117 HA 0.04 0.09 0.78 -0.75 4.29 4.44 1bpyA1 GLU 117 HB2 0.12 -0.01 0.13 -0.04 2.09 2.29 1bpyA1 GLU 117 HB3 0.06 -0.08 0.18 -0.04 1.99 2.11 1bpyA1 GLU 117 HG2 0.04 -0.04 -0.06 -0.04 2.34 2.23 1bpyA1 GLU 117 HG3 0.05 0.15 -0.04 -0.04 2.34 2.47 1bpyA1 GLY 118 H 0.04 0.58 -0.52 -0.55 8.43 7.98 1bpyA1 GLY 118 HA2 0.01 -0.02 0.28 -0.51 4.01 3.77 1bpyA1 GLY 118 HA3 0.01 0.03 0.49 -0.51 4.01 4.03 1bpyA1 ILE 119 H 0.04 0.35 -0.37 -0.55 8.25 7.73 1bpyA1 ILE 119 HA -0.05 -0.02 0.62 -0.75 4.18 3.98 1bpyA1 ILE 119 HB -0.18 -0.05 -0.01 -0.04 1.89 1.62 1bpyA1 ILE 119 HG12 -0.07 0.01 -0.13 -0.04 1.49 1.26 1bpyA1 ILE 119 HG13 -0.01 0.10 -0.10 -0.04 1.21 1.16 1bpyA1 ILE 119 HG23 -0.25 -0.02 -0.31 -0.04 0.93 0.30 1bpyA1 ILE 119 HD13 -0.16 -0.00 -0.04 -0.04 0.88 0.64 1bpyA1 LYS 120 H -0.03 -0.03 0.15 -0.55 8.42 7.96 1bpyA1 LYS 120 HA 0.06 0.25 0.74 -0.75 4.32 4.63 1bpyA1 LYS 120 HB2 -0.02 -0.05 -0.10 -0.04 1.87 1.66 1bpyA1 LYS 120 HB3 0.03 -0.04 0.17 -0.04 1.79 1.91 1bpyA1 LYS 120 HG2 0.04 0.04 -0.23 -0.04 1.46 1.27 1bpyA1 LYS 120 HG3 0.01 0.10 -0.63 -0.04 1.46 0.89 1bpyA1 LYS 120 HD2 -0.00 0.00 -0.08 -0.04 1.69 1.57 1bpyA1 LYS 120 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 1bpyA1 LYS 120 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.90 1bpyA1 LYS 120 HE3 0.02 0.09 -0.05 -0.04 2.99 3.01 1bpyA1 THR 121 H -0.05 0.10 0.17 -0.55 8.28 7.95 1bpyA1 THR 121 HA -0.39 0.34 0.84 -0.75 4.39 4.43 1bpyA1 THR 121 HB -0.25 -0.05 0.19 -0.04 4.32 4.17 1bpyA1 THR 121 HG23 -0.14 0.06 -0.12 -0.04 1.22 0.98 1bpyA1 LEU 122 H -0.44 0.25 0.14 -0.55 8.37 7.77 1bpyA1 LEU 122 HA -0.01 0.16 0.38 -0.75 4.35 4.14 1bpyA1 LEU 122 HB2 -0.19 0.08 0.11 -0.04 1.64 1.60 1bpyA1 LEU 122 HB3 -0.17 -0.04 0.09 -0.04 1.64 1.48 1bpyA1 LEU 122 HG -0.10 -0.02 -0.08 -0.04 1.64 1.40 1bpyA1 LEU 122 HD13 -0.24 0.03 0.05 -0.04 0.93 0.72 1bpyA1 LEU 122 HD23 -0.08 0.02 -0.01 -0.04 0.89 0.77 1bpyA1 GLU 123 H -0.14 0.04 -0.20 -0.55 8.60 7.75 1bpyA1 GLU 123 HA -0.08 0.17 0.44 -0.75 4.29 4.07 1bpyA1 GLU 123 HB2 -0.08 -0.04 0.06 -0.04 2.09 1.99 1bpyA1 GLU 123 HB3 -0.06 0.07 -0.05 -0.04 1.99 1.91 1bpyA1 GLU 123 HG2 -0.06 0.05 0.00 -0.04 2.34 2.29 1bpyA1 GLU 123 HG3 -0.06 0.06 -0.01 -0.04 2.34 2.28 1bpyA1 ASP 124 H -0.08 0.01 -0.11 -0.55 8.40 7.67 1bpyA1 ASP 124 HA -0.06 0.10 0.27 -0.75 4.63 4.18 1bpyA1 ASP 124 HB2 -0.07 -0.14 0.10 -0.04 2.71 2.56 1bpyA1 ASP 124 HB3 -0.08 0.13 0.03 -0.04 2.70 2.75 1bpyA1 LEU 125 H -0.08 0.28 -0.70 -0.55 8.37 7.32 1bpyA1 LEU 125 HA -0.15 0.13 0.44 -0.75 4.35 4.02 1bpyA1 LEU 125 HB2 -0.07 0.08 0.03 -0.04 1.64 1.64 1bpyA1 LEU 125 HB3 -0.10 -0.02 -0.13 -0.04 1.64 1.34 1bpyA1 LEU 125 HG -0.07 -0.04 -0.14 -0.04 1.64 1.35 1bpyA1 LEU 125 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.73 1bpyA1 LEU 125 HD23 -0.26 0.00 -0.14 -0.04 0.89 0.45 1bpyA1 ARG 126 H -0.07 0.54 -0.06 -0.55 8.46 8.32 1bpyA1 ARG 126 HA -0.06 0.03 0.46 -0.75 4.34 4.02 1bpyA1 ARG 126 HB2 -0.06 -0.00 0.11 -0.04 1.90 1.91 1bpyA1 ARG 126 HB3 -0.06 -0.05 0.13 -0.04 1.80 1.78 1bpyA1 ARG 126 HG2 -0.07 -0.04 0.02 -0.04 1.67 1.54 1bpyA1 ARG 126 HG3 -0.07 0.48 0.21 -0.04 1.67 2.25 1bpyA1 ARG 126 HD2 -0.07 -0.09 -0.09 -0.04 3.22 2.93 1bpyA1 ARG 126 HD3 -0.05 -0.04 -0.00 -0.04 3.22 3.08 1bpyA1 LYS 127 H -0.06 0.33 -0.52 -0.55 8.42 7.61 1bpyA1 LYS 127 HA -0.04 0.19 0.92 -0.75 4.32 4.63 1bpyA1 LYS 127 HB2 -0.04 -0.04 0.19 -0.04 1.87 1.95 1bpyA1 LYS 127 HB3 -0.04 -0.03 0.01 -0.04 1.79 1.68 1bpyA1 LYS 127 HG2 -0.05 0.09 -0.06 -0.04 1.46 1.40 1bpyA1 LYS 127 HG3 -0.05 0.13 -0.21 -0.04 1.46 1.29 1bpyA1 LYS 127 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1bpyA1 LYS 127 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 1bpyA1 LYS 127 HE2 -0.04 -0.07 -0.14 -0.04 2.99 2.70 1bpyA1 LYS 127 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.90 1bpyA1 ASN 128 H -0.07 0.53 -0.45 -0.55 8.53 7.99 1bpyA1 ASN 128 HA -0.04 0.14 0.81 -0.75 4.76 4.91 1bpyA1 ASN 128 HB2 -0.11 0.21 0.08 -0.04 2.88 3.02 1bpyA1 ASN 128 HB3 -0.09 -0.13 0.21 -0.04 2.79 2.74 1bpyA1 ASN 128 HD21 -0.05 -0.10 -0.05 -0.04 7.03 6.79 1bpyA1 ASN 128 HD22 -0.08 0.84 0.05 -0.04 7.74 8.52 1bpyA1 GLU 129 H -0.04 0.22 -0.08 -0.55 8.60 8.16 1bpyA1 GLU 129 HA -0.03 0.12 0.37 -0.75 4.29 3.99 1bpyA1 GLU 129 HB2 -0.02 -0.02 -0.01 -0.04 2.09 2.00 1bpyA1 GLU 129 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.93 1bpyA1 GLU 129 HG2 -0.03 -0.00 0.03 -0.04 2.34 2.29 1bpyA1 GLU 129 HG3 -0.04 0.04 0.06 -0.04 2.34 2.36 1bpyA1 ASP 130 H -0.01 0.08 -0.34 -0.55 8.40 7.57 1bpyA1 ASP 130 HA 0.01 0.08 0.36 -0.75 4.63 4.33 1bpyA1 ASP 130 HB2 0.01 0.02 0.07 -0.04 2.71 2.77 1bpyA1 ASP 130 HB3 -0.00 -0.02 0.05 -0.04 2.70 2.68 1bpyA1 LYS 131 H -0.00 0.53 -0.56 -0.55 8.42 7.84 1bpyA1 LYS 131 HA 0.06 0.17 0.86 -0.75 4.32 4.66 1bpyA1 LYS 131 HB2 -0.01 0.14 0.09 -0.04 1.87 2.04 1bpyA1 LYS 131 HB3 0.13 -0.05 0.12 -0.04 1.79 1.95 1bpyA1 LYS 131 HG2 0.06 -0.01 0.01 -0.04 1.46 1.48 1bpyA1 LYS 131 HG3 0.02 -0.08 -0.22 -0.04 1.46 1.15 1bpyA1 LYS 131 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1bpyA1 LYS 131 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1bpyA1 LYS 131 HE2 0.05 -0.02 0.00 -0.04 2.99 2.98 1bpyA1 LYS 131 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1bpyA1 LEU 132 H 0.05 0.43 -0.23 -0.55 8.37 8.07 1bpyA1 LEU 132 HA 0.21 0.08 0.71 -0.75 4.35 4.60 1bpyA1 LEU 132 HB2 0.05 0.23 0.08 -0.04 1.64 1.96 1bpyA1 LEU 132 HB3 0.10 -0.16 0.05 -0.04 1.64 1.59 1bpyA1 LEU 132 HG -0.03 0.10 0.01 -0.04 1.64 1.68 1bpyA1 LEU 132 HD13 -0.00 -0.03 -0.19 -0.04 0.93 0.67 1bpyA1 LEU 132 HD23 -0.06 -0.02 -0.26 -0.04 0.89 0.52 1bpyA1 ASN 133 H 0.13 -0.01 0.17 -0.55 8.53 8.27 1bpyA1 ASN 133 HA 0.09 0.34 0.94 -0.75 4.76 5.38 1bpyA1 ASN 133 HB2 0.11 -0.11 0.23 -0.04 2.88 3.07 1bpyA1 ASN 133 HB3 0.07 0.13 0.07 -0.04 2.79 3.03 1bpyA1 ASN 133 HD21 0.01 0.09 0.08 -0.04 7.03 7.17 1bpyA1 ASN 133 HD22 0.03 0.08 0.04 -0.04 7.74 7.85 1bpyA1 HIS 134 H 0.20 0.20 0.17 -0.55 8.41 8.43 1bpyA1 HIS 134 HA 0.04 0.12 0.41 -0.75 4.63 4.45 1bpyA1 HIS 134 HB2 0.04 0.04 0.16 -0.04 3.26 3.47 1bpyA1 HIS 134 HB3 0.05 -0.02 0.20 -0.04 3.20 3.39 1bpyA1 HIS 134 HD2 0.03 -0.03 -0.00 -0.04 6.97 6.92 1bpyA1 HIS 134 HE1 0.03 -0.03 0.03 -0.04 7.75 7.74 1bpyA1 HIS 135 H 0.15 0.06 -0.10 -0.55 8.41 7.98 1bpyA1 HIS 135 HA -0.16 0.13 0.37 -0.75 4.63 4.21 1bpyA1 HIS 135 HB2 -0.04 0.08 0.17 -0.04 3.26 3.43 1bpyA1 HIS 135 HB3 0.00 -0.06 0.14 -0.04 3.20 3.23 1bpyA1 HIS 135 HD2 0.03 0.35 -0.69 -0.04 6.97 6.61 1bpyA1 HIS 135 HE1 -0.04 -0.01 -0.09 -0.04 7.75 7.56 1bpyA1 GLN 136 H 0.18 -0.01 -0.08 -0.55 8.47 8.01 1bpyA1 GLN 136 HA 0.21 0.38 0.45 -0.75 4.36 4.64 1bpyA1 GLN 136 HB2 0.14 0.03 -0.03 -0.04 2.15 2.24 1bpyA1 GLN 136 HB3 0.15 0.08 -0.07 -0.04 2.02 2.13 1bpyA1 GLN 136 HG2 0.08 0.05 -0.02 -0.04 2.40 2.47 1bpyA1 GLN 136 HG3 0.13 -0.18 0.14 -0.04 2.39 2.44 1bpyA1 GLN 136 HE21 0.04 -0.01 0.02 -0.04 6.97 6.98 1bpyA1 GLN 136 HE22 0.03 0.32 -0.07 -0.04 7.69 7.93 1bpyA1 ARG 137 H 0.11 0.54 -0.24 -0.55 8.46 8.33 1bpyA1 ARG 137 HA 0.03 0.02 0.47 -0.75 4.34 4.11 1bpyA1 ARG 137 HB2 0.09 0.11 0.02 -0.04 1.90 2.07 1bpyA1 ARG 137 HB3 0.13 0.05 0.10 -0.04 1.80 2.04 1bpyA1 ARG 137 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.56 1bpyA1 ARG 137 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 1bpyA1 ARG 137 HD2 0.02 0.09 -0.10 -0.04 3.22 3.19 1bpyA1 ARG 137 HD3 0.04 -0.01 -0.09 -0.04 3.22 3.12 1bpyA1 ILE 138 H 0.05 0.70 0.03 -0.55 8.25 8.48 1bpyA1 ILE 138 HA -0.02 0.02 0.41 -0.75 4.18 3.83 1bpyA1 ILE 138 HB -0.06 0.11 0.03 -0.04 1.89 1.93 1bpyA1 ILE 138 HG12 -0.16 0.09 0.02 -0.04 1.49 1.41 1bpyA1 ILE 138 HG13 0.14 -0.09 -0.02 -0.04 1.21 1.20 1bpyA1 ILE 138 HG23 0.23 -0.03 -0.11 -0.04 0.93 0.98 1bpyA1 ILE 138 HD13 0.14 -0.05 -0.08 -0.04 0.88 0.84 1bpyA1 GLY 139 H 0.09 0.39 -0.33 -0.55 8.43 8.04 1bpyA1 GLY 139 HA2 0.16 -0.03 0.35 -0.51 4.01 3.98 1bpyA1 GLY 139 HA3 0.18 0.18 0.30 -0.51 4.01 4.16 1bpyA1 LEU 140 H 0.03 0.57 -0.10 -0.55 8.37 8.33 1bpyA1 LEU 140 HA 0.06 -0.00 0.41 -0.75 4.35 4.06 1bpyA1 LEU 140 HB2 -0.01 0.02 0.10 -0.04 1.64 1.72 1bpyA1 LEU 140 HB3 -0.04 0.09 0.22 -0.04 1.64 1.87 1bpyA1 LEU 140 HG -0.06 -0.00 -0.29 -0.04 1.64 1.24 1bpyA1 LEU 140 HD13 -0.06 -0.02 -0.02 -0.04 0.93 0.79 1bpyA1 LEU 140 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.66 1bpyA1 LYS 141 H -0.12 0.65 -0.12 -0.55 8.42 8.28 1bpyA1 LYS 141 HA -0.25 -0.03 0.36 -0.75 4.32 3.65 1bpyA1 LYS 141 HB2 -0.24 0.05 0.16 -0.04 1.87 1.81 1bpyA1 LYS 141 HB3 -0.46 0.24 0.22 -0.04 1.79 1.75 1bpyA1 LYS 141 HG2 -1.38 -0.01 -0.19 -0.04 1.46 -0.16 1bpyA1 LYS 141 HG3 -0.45 -0.05 0.05 -0.04 1.46 0.97 1bpyA1 LYS 141 HD2 -0.22 -0.03 -0.01 -0.04 1.69 1.39 1bpyA1 LYS 141 HD3 -0.33 -0.01 -0.01 -0.04 1.68 1.28 1bpyA1 LYS 141 HE2 -0.46 0.00 -0.06 -0.04 2.99 2.43 1bpyA1 LYS 141 HE3 -0.23 -0.02 -0.02 -0.04 2.99 2.68 1bpyA1 TYR 142 H -0.36 0.49 -0.25 -0.55 8.29 7.62 1bpyA1 TYR 142 HA -0.28 0.20 1.06 -0.75 4.56 4.79 1bpyA1 TYR 142 HB2 -2.03 0.06 0.05 -0.04 3.06 1.09 1bpyA1 TYR 142 HB3 -0.80 -0.14 0.20 -0.04 2.98 2.20 1bpyA1 TYR 142 HD2 -0.27 0.03 -0.01 -0.04 7.15 6.86 1bpyA1 TYR 142 HE2 -0.53 -0.02 -0.06 -0.04 6.85 6.19 1bpyA1 PHE 143 H 0.01 0.50 -0.41 -0.55 8.34 7.88 1bpyA1 PHE 143 HA -0.06 0.09 0.36 -0.75 4.62 4.25 1bpyA1 PHE 143 HB2 -0.04 0.12 0.22 -0.04 3.15 3.40 1bpyA1 PHE 143 HB3 -0.02 -0.09 0.09 -0.04 3.06 3.01 1bpyA1 PHE 143 HD2 -0.01 -0.02 -0.15 -0.04 7.28 7.06 1bpyA1 PHE 143 HE2 -0.11 -0.00 -0.17 -0.04 7.38 7.05 1bpyA1 PHE 143 HZ -0.10 0.01 -0.04 -0.04 7.32 7.15 1bpyA1 GLY 144 H 0.13 0.11 -0.07 -0.55 8.43 8.05 1bpyA1 GLY 144 HA2 -0.09 0.18 0.80 -0.51 4.01 4.39 1bpyA1 GLY 144 HA3 0.10 -0.01 0.33 -0.51 4.01 3.92 1bpyA1 ASP 145 H 0.03 0.23 0.05 -0.55 8.40 8.16 1bpyA1 ASP 145 HA 0.09 0.05 0.51 -0.75 4.63 4.52 1bpyA1 ASP 145 HB2 0.06 0.10 0.27 -0.04 2.71 3.10 1bpyA1 ASP 145 HB3 0.16 0.25 0.08 -0.04 2.70 3.15 1bpyA1 PHE 146 H 0.08 0.45 -0.11 -0.55 8.34 8.21 1bpyA1 PHE 146 HA -0.03 0.02 0.44 -0.75 4.62 4.29 1bpyA1 PHE 146 HB2 -0.08 0.13 -0.02 -0.04 3.15 3.14 1bpyA1 PHE 146 HB3 -0.07 -0.03 0.02 -0.04 3.06 2.94 1bpyA1 PHE 146 HD2 0.00 0.01 -0.08 -0.04 7.28 7.17 1bpyA1 PHE 146 HE2 -0.08 -0.03 -0.26 -0.04 7.38 6.97 1bpyA1 PHE 146 HZ -0.04 -0.04 -0.19 -0.04 7.32 7.01 1bpyA1 GLU 147 H 0.01 0.17 -0.70 -0.55 8.60 7.53 1bpyA1 GLU 147 HA -0.02 0.14 0.76 -0.75 4.29 4.41 1bpyA1 GLU 147 HB2 -0.07 0.03 0.13 -0.04 2.09 2.14 1bpyA1 GLU 147 HB3 -0.05 -0.10 0.20 -0.04 1.99 2.01 1bpyA1 GLU 147 HG2 -0.17 -0.01 -0.05 -0.04 2.34 2.07 1bpyA1 GLU 147 HG3 -0.41 0.24 0.12 -0.04 2.34 2.25 1bpyA1 LYS 148 H 0.06 0.65 -0.32 -0.55 8.42 8.26 1bpyA1 LYS 148 HA 0.02 0.15 1.13 -0.75 4.32 4.87 1bpyA1 LYS 148 HB2 0.05 0.03 0.04 -0.04 1.87 1.96 1bpyA1 LYS 148 HB3 0.04 -0.09 0.10 -0.04 1.79 1.79 1bpyA1 LYS 148 HG2 0.04 0.05 -0.11 -0.04 1.46 1.40 1bpyA1 LYS 148 HG3 0.07 0.01 0.22 -0.04 1.46 1.71 1bpyA1 LYS 148 HD2 0.05 -0.02 0.02 -0.04 1.69 1.71 1bpyA1 LYS 148 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 1bpyA1 LYS 148 HE2 0.05 -0.05 -0.04 -0.04 2.99 2.92 1bpyA1 LYS 148 HE3 0.06 -0.01 -0.19 -0.04 2.99 2.82 1bpyA1 ARG 149 H 0.02 0.06 0.15 -0.55 8.46 8.13 1bpyA1 ARG 149 HA 0.00 0.19 0.57 -0.75 4.34 4.35 1bpyA1 ARG 149 HB2 0.02 -0.09 0.01 -0.04 1.90 1.79 1bpyA1 ARG 149 HB3 0.01 0.11 -0.05 -0.04 1.80 1.82 1bpyA1 ARG 149 HG2 0.01 0.01 0.08 -0.04 1.67 1.73 1bpyA1 ARG 149 HG3 0.01 -0.06 0.04 -0.04 1.67 1.62 1bpyA1 ARG 149 HD2 0.00 0.04 -0.03 -0.04 3.22 3.18 1bpyA1 ARG 149 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 1bpyA1 ILE 150 H -0.00 0.18 -0.12 -0.55 8.25 7.75 1bpyA1 ILE 150 HA 0.01 0.16 0.53 -0.75 4.18 4.12 1bpyA1 ILE 150 HB -0.01 -0.22 -0.02 -0.04 1.89 1.59 1bpyA1 ILE 150 HG12 -0.01 0.13 -0.18 -0.04 1.49 1.38 1bpyA1 ILE 150 HG13 -0.03 0.10 -0.25 -0.04 1.21 0.99 1bpyA1 ILE 150 HG23 -0.04 0.03 -0.19 -0.04 0.93 0.69 1bpyA1 ILE 150 HD13 -0.05 -0.03 -0.19 -0.04 0.88 0.56 1bpyA1 PRO 151 HA 0.02 0.19 0.62 -0.51 4.44 4.76 1bpyA1 PRO 151 HB2 0.03 -0.15 0.05 -0.04 2.28 2.17 1bpyA1 PRO 151 HB3 0.03 0.10 0.15 -0.04 2.02 2.26 1bpyA1 PRO 151 HG2 0.05 -0.06 0.07 -0.04 2.03 2.05 1bpyA1 PRO 151 HG3 0.05 0.12 0.12 -0.04 2.03 2.28 1bpyA1 PRO 151 HD2 0.01 -0.05 0.16 -0.04 3.68 3.76 1bpyA1 PRO 151 HD3 0.04 0.31 0.30 -0.04 3.65 4.25 1bpyA1 ARG 152 H 0.04 0.69 0.30 -0.55 8.46 8.93 1bpyA1 ARG 152 HA 0.08 0.02 0.36 -0.75 4.34 4.05 1bpyA1 ARG 152 HB2 0.21 -0.02 0.00 -0.04 1.90 2.05 1bpyA1 ARG 152 HB3 0.07 0.10 -0.08 -0.04 1.80 1.84 1bpyA1 ARG 152 HG2 0.04 0.01 0.07 -0.04 1.67 1.75 1bpyA1 ARG 152 HG3 0.09 -0.10 -0.19 -0.04 1.67 1.43 1bpyA1 ARG 152 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1bpyA1 ARG 152 HD3 0.11 -0.10 -0.05 -0.04 3.22 3.14 1bpyA1 GLU 153 H 0.03 0.18 -0.02 -0.55 8.60 8.25 1bpyA1 GLU 153 HA 0.03 0.08 0.38 -0.75 4.29 4.02 1bpyA1 GLU 153 HB2 0.02 0.02 0.03 -0.04 2.09 2.12 1bpyA1 GLU 153 HB3 0.02 0.04 0.05 -0.04 1.99 2.05 1bpyA1 GLU 153 HG2 0.03 -0.05 0.10 -0.04 2.34 2.38 1bpyA1 GLU 153 HG3 0.02 0.04 0.05 -0.04 2.34 2.42 1bpyA1 GLU 154 H -0.01 0.23 -0.49 -0.55 8.60 7.78 1bpyA1 GLU 154 HA -0.11 0.08 0.48 -0.75 4.29 3.98 1bpyA1 GLU 154 HB2 -0.05 0.25 0.06 -0.04 2.09 2.31 1bpyA1 GLU 154 HB3 -0.15 -0.02 -0.04 -0.04 1.99 1.73 1bpyA1 GLU 154 HG2 -0.21 -0.01 0.01 -0.04 2.34 2.09 1bpyA1 GLU 154 HG3 0.01 -0.05 0.00 -0.04 2.34 2.26 1bpyA1 MET 155 H -0.03 0.36 -0.17 -0.55 8.47 8.08 1bpyA1 MET 155 HA -0.17 -0.01 0.41 -0.75 4.52 4.00 1bpyA1 MET 155 HB2 0.03 0.21 0.18 -0.04 2.15 2.53 1bpyA1 MET 155 HB3 -0.39 -0.05 -0.01 -0.04 2.03 1.54 1bpyA1 MET 155 HG2 -0.03 0.12 -0.19 -0.04 2.63 2.49 1bpyA1 MET 155 HG3 0.05 -0.05 -0.16 -0.04 2.56 2.37 1bpyA1 MET 155 HE3 -0.04 0.04 -0.17 -0.04 2.10 1.89 1bpyA1 LEU 156 H -0.02 0.55 -0.16 -0.55 8.37 8.19 1bpyA1 LEU 156 HA -0.08 0.02 0.38 -0.75 4.35 3.92 1bpyA1 LEU 156 HB2 0.01 0.10 0.07 -0.04 1.64 1.77 1bpyA1 LEU 156 HB3 0.03 -0.03 0.07 -0.04 1.64 1.66 1bpyA1 LEU 156 HG 0.10 0.22 -0.05 -0.04 1.64 1.86 1bpyA1 LEU 156 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 1bpyA1 LEU 156 HD23 0.33 -0.02 -0.10 -0.04 0.89 1.06 1bpyA1 GLN 157 H -0.09 0.29 -0.45 -0.55 8.47 7.67 1bpyA1 GLN 157 HA -0.08 0.03 0.42 -0.75 4.36 3.98 1bpyA1 GLN 157 HB2 -0.14 0.07 0.09 -0.04 2.15 2.12 1bpyA1 GLN 157 HB3 -0.09 -0.03 0.05 -0.04 2.02 1.91 1bpyA1 GLN 157 HG2 -0.05 -0.05 0.07 -0.04 2.40 2.32 1bpyA1 GLN 157 HG3 -0.09 0.14 0.32 -0.04 2.39 2.72 1bpyA1 GLN 157 HE21 0.05 -0.01 -0.06 -0.04 6.97 6.91 1bpyA1 GLN 157 HE22 -0.02 -0.02 -0.22 -0.04 7.69 7.39 1bpyA1 MET 158 H -0.13 0.62 0.02 -0.55 8.47 8.43 1bpyA1 MET 158 HA -0.24 0.06 0.41 -0.75 4.52 3.99 1bpyA1 MET 158 HB2 -0.07 0.00 -0.01 -0.04 2.15 2.03 1bpyA1 MET 158 HB3 0.23 -0.03 -0.01 -0.04 2.03 2.18 1bpyA1 MET 158 HG2 0.01 -0.04 -0.00 -0.04 2.63 2.55 1bpyA1 MET 158 HG3 -0.10 0.54 0.21 -0.04 2.56 3.17 1bpyA1 MET 158 HE3 -0.10 0.06 -0.42 -0.04 2.10 1.61 1bpyA1 GLN 159 H -0.21 0.61 -0.25 -0.55 8.47 8.08 1bpyA1 GLN 159 HA -0.18 -0.05 0.33 -0.75 4.36 3.71 1bpyA1 GLN 159 HB2 -0.35 0.03 0.10 -0.04 2.15 1.88 1bpyA1 GLN 159 HB3 -0.16 0.21 0.14 -0.04 2.02 2.16 1bpyA1 GLN 159 HG2 -0.06 0.01 -0.33 -0.04 2.40 1.98 1bpyA1 GLN 159 HG3 -0.08 -0.09 -0.04 -0.04 2.39 2.14 1bpyA1 GLN 159 HE21 0.17 -0.02 0.00 -0.04 6.97 7.08 1bpyA1 GLN 159 HE22 0.02 0.04 0.00 -0.04 7.69 7.71 1bpyA1 ASP 160 H -0.13 0.41 -0.26 -0.55 8.40 7.87 1bpyA1 ASP 160 HA -0.08 -0.01 0.41 -0.75 4.63 4.20 1bpyA1 ASP 160 HB2 -0.08 0.21 0.22 -0.04 2.71 3.02 1bpyA1 ASP 160 HB3 -0.10 0.16 0.11 -0.04 2.70 2.83 1bpyA1 ILE 161 H -0.24 0.31 -0.48 -0.55 8.25 7.30 1bpyA1 ILE 161 HA -0.19 0.04 0.49 -0.75 4.18 3.76 1bpyA1 ILE 161 HB -0.63 0.08 0.20 -0.04 1.89 1.50 1bpyA1 ILE 161 HG12 -0.16 -0.05 0.00 -0.04 1.49 1.24 1bpyA1 ILE 161 HG13 -0.20 0.30 0.07 -0.04 1.21 1.34 1bpyA1 ILE 161 HG23 -0.49 -0.01 -0.13 -0.04 0.93 0.26 1bpyA1 ILE 161 HD13 -0.14 -0.01 0.01 -0.04 0.88 0.69 1bpyA1 VAL 162 H -0.40 0.66 0.08 -0.55 8.24 8.03 1bpyA1 VAL 162 HA -0.24 0.02 0.30 -0.75 4.13 3.45 1bpyA1 VAL 162 HB -0.09 -0.05 -0.16 -0.04 2.12 1.77 1bpyA1 VAL 162 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 1bpyA1 VAL 162 HG23 -0.17 0.14 0.13 -0.04 0.95 1.00 1bpyA1 LEU 163 H -0.14 0.73 -0.18 -0.55 8.37 8.23 1bpyA1 LEU 163 HA -0.05 -0.04 0.38 -0.75 4.35 3.89 1bpyA1 LEU 163 HB2 -0.07 0.21 0.15 -0.04 1.64 1.89 1bpyA1 LEU 163 HB3 -0.04 -0.03 0.00 -0.04 1.64 1.53 1bpyA1 LEU 163 HG -0.02 -0.04 -0.03 -0.04 1.64 1.51 1bpyA1 LEU 163 HD13 0.00 0.03 0.06 -0.04 0.93 0.98 1bpyA1 LEU 163 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.75 1bpyA1 ASN 164 H -0.09 0.66 -0.06 -0.55 8.53 8.49 1bpyA1 ASN 164 HA -0.04 -0.05 0.40 -0.75 4.76 4.32 1bpyA1 ASN 164 HB2 -0.09 0.21 0.28 -0.04 2.88 3.24 1bpyA1 ASN 164 HB3 -0.06 -0.07 0.03 -0.04 2.79 2.65 1bpyA1 ASN 164 HD21 -0.04 -0.14 0.07 -0.04 7.03 6.88 1bpyA1 ASN 164 HD22 -0.07 0.47 0.17 -0.04 7.74 8.26 1bpyA1 GLU 165 H -0.12 0.70 -0.31 -0.55 8.60 8.32 1bpyA1 GLU 165 HA -0.07 0.01 0.46 -0.75 4.29 3.94 1bpyA1 GLU 165 HB2 -0.15 0.02 0.09 -0.04 2.09 2.01 1bpyA1 GLU 165 HB3 -0.11 -0.06 -0.09 -0.04 1.99 1.69 1bpyA1 GLU 165 HG2 -0.16 0.19 -0.00 -0.04 2.34 2.33 1bpyA1 GLU 165 HG3 -0.13 -0.06 -0.07 -0.04 2.34 2.05 1bpyA1 VAL 166 H -0.10 0.75 -0.06 -0.55 8.24 8.28 1bpyA1 VAL 166 HA -0.19 -0.05 0.39 -0.75 4.13 3.52 1bpyA1 VAL 166 HB -0.06 0.12 0.12 -0.04 2.12 2.26 1bpyA1 VAL 166 HG13 -0.16 -0.02 -0.21 -0.04 0.97 0.54 1bpyA1 VAL 166 HG23 -0.16 0.06 -0.02 -0.04 0.95 0.78 1bpyA1 LYS 167 H -0.02 0.60 -0.14 -0.55 8.42 8.31 1bpyA1 LYS 167 HA 0.06 0.07 0.16 -0.75 4.32 3.86 1bpyA1 LYS 167 HB2 0.01 0.00 0.06 -0.04 1.87 1.90 1bpyA1 LYS 167 HB3 -0.01 0.17 0.08 -0.04 1.79 1.99 1bpyA1 LYS 167 HG2 0.01 -0.01 -0.26 -0.04 1.46 1.16 1bpyA1 LYS 167 HG3 0.02 -0.03 0.02 -0.04 1.46 1.44 1bpyA1 LYS 167 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 1bpyA1 LYS 167 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.57 1bpyA1 LYS 167 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1bpyA1 LYS 167 HE3 -0.00 0.04 -0.04 -0.04 2.99 2.94 1bpyA1 LYS 168 H -0.02 0.35 -0.51 -0.55 8.42 7.69 1bpyA1 LYS 168 HA 0.01 -0.03 0.36 -0.75 4.32 3.91 1bpyA1 LYS 168 HB2 -0.03 0.24 0.17 -0.04 1.87 2.21 1bpyA1 LYS 168 HB3 -0.01 -0.09 0.01 -0.04 1.79 1.66 1bpyA1 LYS 168 HG2 -0.01 -0.10 0.02 -0.04 1.46 1.33 1bpyA1 LYS 168 HG3 -0.02 0.25 0.09 -0.04 1.46 1.73 1bpyA1 LYS 168 HD2 -0.04 0.02 0.01 -0.04 1.69 1.64 1bpyA1 LYS 168 HD3 -0.02 -0.07 -0.00 -0.04 1.68 1.55 1bpyA1 LYS 168 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.84 1bpyA1 LYS 168 HE3 -0.03 0.06 -0.07 -0.04 2.99 2.90 1bpyA1 VAL 169 H -0.01 0.37 -0.14 -0.55 8.24 7.90 1bpyA1 VAL 169 HA 0.04 0.07 0.65 -0.75 4.13 4.13 1bpyA1 VAL 169 HB -0.02 -0.03 0.07 -0.04 2.12 2.10 1bpyA1 VAL 169 HG13 -0.17 0.06 0.07 -0.04 0.97 0.89 1bpyA1 VAL 169 HG23 0.13 -0.04 -0.14 -0.04 0.95 0.86 1bpyA1 ASP 170 H 0.22 0.69 -0.21 -0.55 8.40 8.56 1bpyA1 ASP 170 HA 0.12 0.07 0.55 -0.75 4.63 4.62 1bpyA1 ASP 170 HB2 0.11 0.12 -0.13 -0.04 2.71 2.77 1bpyA1 ASP 170 HB3 -0.02 -0.12 0.06 -0.04 2.70 2.58 1bpyA1 SER 171 H 0.07 0.19 0.13 -0.55 8.46 8.31 1bpyA1 SER 171 HA 0.05 0.11 0.42 -0.75 4.49 4.32 1bpyA1 SER 171 HB2 0.04 0.00 0.19 -0.04 3.95 4.14 1bpyA1 SER 171 HB3 0.02 -0.03 -0.02 -0.04 3.93 3.87 1bpyA1 GLU 172 H 0.05 -0.06 -0.41 -0.55 8.60 7.63 1bpyA1 GLU 172 HA -0.02 0.10 0.53 -0.75 4.29 4.15 1bpyA1 GLU 172 HB2 -0.09 -0.04 0.02 -0.04 2.09 1.95 1bpyA1 GLU 172 HB3 -0.26 -0.06 0.07 -0.04 1.99 1.70 1bpyA1 GLU 172 HG2 -0.05 0.06 -0.02 -0.04 2.34 2.29 1bpyA1 GLU 172 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 1bpyA1 TYR 173 H 0.20 0.45 -0.11 -0.55 8.29 8.28 1bpyA1 TYR 173 HA 0.17 0.08 0.56 -0.75 4.56 4.62 1bpyA1 TYR 173 HB2 0.06 0.36 0.02 -0.04 3.06 3.46 1bpyA1 TYR 173 HB3 0.05 -0.10 -0.17 -0.04 2.98 2.72 1bpyA1 TYR 173 HD2 0.06 0.09 -0.02 -0.04 7.15 7.23 1bpyA1 TYR 173 HE2 -0.06 -0.03 -0.21 -0.04 6.85 6.51 1bpyA1 ILE 174 H 0.24 0.47 0.34 -0.55 8.25 8.75 1bpyA1 ILE 174 HA 0.08 0.21 0.94 -0.75 4.18 4.65 1bpyA1 ILE 174 HB 0.02 -0.12 0.09 -0.04 1.89 1.85 1bpyA1 ILE 174 HG12 0.02 0.22 -0.19 -0.04 1.49 1.50 1bpyA1 ILE 174 HG13 0.03 0.14 -0.31 -0.04 1.21 1.02 1bpyA1 ILE 174 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.80 1bpyA1 ILE 174 HD13 -0.06 -0.04 -0.04 -0.04 0.88 0.70 1bpyA1 ALA 175 H 0.06 0.23 0.12 -0.55 8.40 8.27 1bpyA1 ALA 175 HA 0.10 0.29 1.17 -0.75 4.34 5.15 1bpyA1 ALA 175 HB3 0.02 -0.02 -0.07 -0.04 1.41 1.31 1bpyA1 THR 176 H 0.13 0.98 0.40 -0.55 8.28 9.25 1bpyA1 THR 176 HA 0.09 0.14 0.97 -0.75 4.39 4.85 1bpyA1 THR 176 HB 0.14 0.03 0.05 -0.04 4.32 4.49 1bpyA1 THR 176 HG23 0.15 0.06 -0.40 -0.04 1.22 0.98 1bpyA1 VAL 177 H 0.11 0.17 0.16 -0.55 8.24 8.13 1bpyA1 VAL 177 HA 0.04 0.22 0.92 -0.75 4.13 4.56 1bpyA1 VAL 177 HB 0.12 -0.00 0.19 -0.04 2.12 2.40 1bpyA1 VAL 177 HG13 -0.19 0.00 -0.04 -0.04 0.97 0.71 1bpyA1 VAL 177 HG23 -0.11 -0.01 -0.03 -0.04 0.95 0.76 1bpyA1 CYS 178 H -0.02 0.62 0.33 -0.55 8.50 8.88 1bpyA1 CYS 178 HA 0.05 0.27 1.17 -0.75 4.58 5.31 1bpyA1 CYS 178 HB2 -0.23 -0.01 0.02 -0.04 2.97 2.71 1bpyA1 CYS 178 HB3 -0.04 0.07 -0.23 -0.04 2.97 2.73 1bpyA1 GLY 179 H -0.26 0.56 0.21 -0.55 8.43 8.40 1bpyA1 GLY 179 HA2 -0.17 0.23 0.33 -0.51 4.01 3.89 1bpyA1 GLY 179 HA3 -0.19 -0.09 0.36 -0.51 4.01 3.58 1bpyA1 SER 180 H -0.07 0.10 0.15 -0.55 8.46 8.09 1bpyA1 SER 180 HA -0.05 0.10 0.31 -0.75 4.49 4.09 1bpyA1 SER 180 HB2 -0.02 0.06 0.04 -0.04 3.95 3.99 1bpyA1 SER 180 HB3 -0.03 0.03 0.14 -0.04 3.93 4.02 1bpyA1 PHE 181 H 0.10 0.11 -0.43 -0.55 8.34 7.56 1bpyA1 PHE 181 HA -0.05 0.03 0.33 -0.75 4.62 4.18 1bpyA1 PHE 181 HB2 -0.05 -0.10 0.07 -0.04 3.15 3.02 1bpyA1 PHE 181 HB3 -0.06 0.26 0.08 -0.04 3.06 3.30 1bpyA1 PHE 181 HD2 -0.03 0.07 -0.07 -0.04 7.28 7.21 1bpyA1 PHE 181 HE2 -0.02 -0.02 -0.06 -0.04 7.38 7.25 1bpyA1 PHE 181 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.18 1bpyA1 ARG 182 H 0.07 0.65 -0.03 -0.55 8.46 8.60 1bpyA1 ARG 182 HA -0.18 -0.01 0.40 -0.75 4.34 3.80 1bpyA1 ARG 182 HB2 0.06 0.32 0.31 -0.04 1.90 2.56 1bpyA1 ARG 182 HB3 -0.02 0.05 -0.02 -0.04 1.80 1.77 1bpyA1 ARG 182 HG2 -0.02 -0.04 -0.09 -0.04 1.67 1.49 1bpyA1 ARG 182 HG3 -0.01 -0.05 0.11 -0.04 1.67 1.68 1bpyA1 ARG 182 HD2 0.08 0.08 -0.03 -0.04 3.22 3.30 1bpyA1 ARG 182 HD3 0.04 0.01 -0.04 -0.04 3.22 3.19 1bpyA1 ARG 183 H -0.09 0.26 -0.60 -0.55 8.46 7.47 1bpyA1 ARG 183 HA -0.12 -0.02 0.27 -0.75 4.34 3.72 1bpyA1 ARG 183 HB2 -0.08 -0.00 -0.01 -0.04 1.90 1.77 1bpyA1 ARG 183 HB3 -0.10 -0.01 0.09 -0.04 1.80 1.73 1bpyA1 ARG 183 HG2 -0.13 -0.01 -0.16 -0.04 1.67 1.33 1bpyA1 ARG 183 HG3 -0.09 0.09 -0.27 -0.04 1.67 1.36 1bpyA1 ARG 183 HD2 -0.14 -0.07 -0.13 -0.04 3.22 2.84 1bpyA1 ARG 183 HD3 -0.13 0.17 -0.45 -0.04 3.22 2.77 1bpyA1 GLY 184 H -0.24 0.20 -0.94 -0.55 8.43 6.90 1bpyA1 GLY 184 HA2 -0.27 0.02 0.29 -0.51 4.01 3.54 1bpyA1 GLY 184 HA3 -0.14 -0.09 0.29 -0.51 4.01 3.56 1bpyA1 ALA 185 H -0.10 0.44 -0.31 -0.55 8.40 7.88 1bpyA1 ALA 185 HA -0.05 0.03 0.36 -0.75 4.34 3.93 1bpyA1 ALA 185 HB3 -0.01 -0.03 -0.06 -0.04 1.41 1.26 1bpyA1 GLU 186 H -0.01 0.15 0.19 -0.55 8.60 8.38 1bpyA1 GLU 186 HA 0.01 0.16 0.79 -0.75 4.29 4.50 1bpyA1 GLU 186 HB2 -0.00 0.02 0.16 -0.04 2.09 2.22 1bpyA1 GLU 186 HB3 0.00 -0.06 0.18 -0.04 1.99 2.07 1bpyA1 GLU 186 HG2 -0.02 0.09 -0.02 -0.04 2.34 2.36 1bpyA1 GLU 186 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1bpyA1 SER 187 H 0.01 0.15 -0.17 -0.55 8.46 7.90 1bpyA1 SER 187 HA 0.03 0.06 0.60 -0.75 4.49 4.43 1bpyA1 SER 187 HB2 0.02 0.11 -0.23 -0.04 3.95 3.80 1bpyA1 SER 187 HB3 0.02 -0.03 -0.17 -0.04 3.93 3.70 1bpyA1 SER 188 H 0.03 0.36 0.05 -0.55 8.46 8.34 1bpyA1 SER 188 HA 0.01 0.18 0.79 -0.75 4.49 4.71 1bpyA1 SER 188 HB2 0.00 0.10 0.09 -0.04 3.95 4.09 1bpyA1 SER 188 HB3 -0.01 -0.26 0.31 -0.04 3.93 3.93 1bpyA1 GLY 189 H -0.03 -0.23 0.32 -0.55 8.43 7.94 1bpyA1 GLY 189 HA2 -0.02 0.28 0.96 -0.51 4.01 4.72 1bpyA1 GLY 189 HA3 -0.04 -0.00 0.32 -0.51 4.01 3.78 1bpyA1 ASP 190 H -0.05 -0.16 0.32 -0.55 8.40 7.96 1bpyA1 ASP 190 HA -0.09 0.22 0.53 -0.75 4.63 4.54 1bpyA1 ASP 190 HB2 -0.13 0.06 0.10 -0.04 2.71 2.71 1bpyA1 ASP 190 HB3 -0.12 0.25 -0.36 -0.04 2.70 2.44 1bpyA1 MET 191 H -0.08 0.57 0.20 -0.55 8.47 8.61 1bpyA1 MET 191 HA -0.09 0.10 0.87 -0.75 4.52 4.65 1bpyA1 MET 191 HB2 -0.07 0.02 -0.02 -0.04 2.15 2.04 1bpyA1 MET 191 HB3 -0.03 0.12 0.08 -0.04 2.03 2.16 1bpyA1 MET 191 HG2 0.05 -0.04 -0.14 -0.04 2.63 2.46 1bpyA1 MET 191 HG3 -0.03 0.01 -0.31 -0.04 2.56 2.19 1bpyA1 MET 191 HE3 -0.20 0.00 -0.05 -0.04 2.10 1.82 1bpyA1 ASP 192 H -0.12 0.24 0.08 -0.55 8.40 8.05 1bpyA1 ASP 192 HA -0.13 0.23 1.02 -0.75 4.63 4.99 1bpyA1 ASP 192 HB2 -0.50 -0.11 -0.02 -0.04 2.71 2.04 1bpyA1 ASP 192 HB3 -1.41 0.06 0.02 -0.04 2.70 1.32 1bpyA1 VAL 193 H 0.20 0.87 0.36 -0.55 8.24 9.12 1bpyA1 VAL 193 HA 0.11 0.24 1.19 -0.75 4.13 4.92 1bpyA1 VAL 193 HB 0.13 -0.02 0.11 -0.04 2.12 2.30 1bpyA1 VAL 193 HG13 0.07 0.00 -0.29 -0.04 0.97 0.71 1bpyA1 VAL 193 HG23 0.04 -0.01 -0.30 -0.04 0.95 0.64 1bpyA1 LEU 194 H 0.22 0.88 0.41 -0.55 8.37 9.33 1bpyA1 LEU 194 HA 0.24 0.27 1.01 -0.75 4.35 5.11 1bpyA1 LEU 194 HB2 0.49 -0.07 -0.01 -0.04 1.64 2.01 1bpyA1 LEU 194 HB3 0.25 -0.00 0.11 -0.04 1.64 1.95 1bpyA1 LEU 194 HG 0.19 0.05 -0.11 -0.04 1.64 1.73 1bpyA1 LEU 194 HD13 0.01 0.04 -0.07 -0.04 0.93 0.88 1bpyA1 LEU 194 HD23 0.10 -0.01 -0.23 -0.04 0.89 0.70 1bpyA1 LEU 195 H 0.15 0.77 0.46 -0.55 8.37 9.20 1bpyA1 LEU 195 HA 0.15 0.32 1.09 -0.75 4.35 5.16 1bpyA1 LEU 195 HB2 0.09 -0.03 -0.29 -0.04 1.64 1.36 1bpyA1 LEU 195 HB3 0.12 -0.00 -0.11 -0.04 1.64 1.60 1bpyA1 LEU 195 HG 0.24 0.03 -0.29 -0.04 1.64 1.57 1bpyA1 LEU 195 HD13 -0.01 0.01 -0.19 -0.04 0.93 0.70 1bpyA1 LEU 195 HD23 0.01 -0.02 -0.22 -0.04 0.89 0.62 1bpyA1 THR 196 H 0.20 0.65 0.41 -0.55 8.28 9.00 1bpyA1 THR 196 HA 0.25 0.17 0.99 -0.75 4.39 5.05 1bpyA1 THR 196 HB 0.12 -0.10 0.13 -0.04 4.32 4.43 1bpyA1 THR 196 HG23 0.19 0.07 -0.18 -0.04 1.22 1.25 1bpyA1 HIS 197 H 0.23 0.28 0.19 -0.55 8.41 8.56 1bpyA1 HIS 197 HA -0.04 0.31 0.57 -0.75 4.63 4.72 1bpyA1 HIS 197 HB2 -0.21 0.10 -0.23 -0.04 3.26 2.88 1bpyA1 HIS 197 HB3 -0.00 -0.08 -0.00 -0.04 3.20 3.08 1bpyA1 HIS 197 HD2 -0.72 0.05 -0.13 -0.04 6.97 6.12 1bpyA1 HIS 197 HE1 -0.10 0.04 -0.02 -0.04 7.75 7.62 1bpyA1 PRO 198 HA -0.11 0.05 0.35 -0.51 4.44 4.21 1bpyA1 PRO 198 HB2 -0.31 -0.09 0.10 -0.04 2.28 1.94 1bpyA1 PRO 198 HB3 -0.16 0.07 0.06 -0.04 2.02 1.94 1bpyA1 PRO 198 HG2 -0.48 0.01 0.07 -0.04 2.03 1.59 1bpyA1 PRO 198 HG3 -0.21 0.11 0.09 -0.04 2.03 1.98 1bpyA1 PRO 198 HD2 -0.65 0.10 0.08 -0.04 3.68 3.16 1bpyA1 PRO 198 HD3 -0.20 0.28 0.13 -0.04 3.65 3.81 1bpyA1 SER 199 H -0.35 0.09 -0.16 -0.55 8.46 7.50 1bpyA1 SER 199 HA 0.04 0.08 0.37 -0.75 4.49 4.22 1bpyA1 SER 199 HB2 0.14 0.00 0.08 -0.04 3.95 4.13 1bpyA1 SER 199 HB3 0.69 -0.03 -0.04 -0.04 3.93 4.50 1bpyA1 PHE 200 H 0.23 0.70 -0.26 -0.55 8.34 8.45 1bpyA1 PHE 200 HA 0.04 0.09 0.99 -0.75 4.62 4.99 1bpyA1 PHE 200 HB2 0.06 -0.14 0.01 -0.04 3.15 3.05 1bpyA1 PHE 200 HB3 0.09 0.05 0.14 -0.04 3.06 3.30 1bpyA1 PHE 200 HD2 0.06 -0.02 -0.09 -0.04 7.28 7.19 1bpyA1 PHE 200 HE2 0.05 0.02 -0.32 -0.04 7.38 7.09 1bpyA1 PHE 200 HZ 0.07 0.04 -0.14 -0.04 7.32 7.24 1bpyA1 THR 201 H -0.08 0.22 0.19 -0.55 8.28 8.06 1bpyA1 THR 201 HA -0.26 -0.05 0.91 -0.75 4.39 4.24 1bpyA1 THR 201 HB -0.08 -0.07 0.11 -0.04 4.32 4.24 1bpyA1 THR 201 HG23 -0.04 0.08 -0.11 -0.04 1.22 1.11 1bpyA1 SER 202 H -0.15 0.13 0.13 -0.55 8.46 8.03 1bpyA1 SER 202 HA -0.21 0.05 0.32 -0.75 4.49 3.89 1bpyA1 SER 202 HB2 -0.09 0.08 0.13 -0.04 3.95 4.02 1bpyA1 SER 202 HB3 -0.11 0.01 0.13 -0.04 3.93 3.93 1bpyA1 GLU 203 H -0.08 -0.05 -1.03 -0.55 8.60 6.89 1bpyA1 GLU 203 HA -0.03 0.09 0.58 -0.75 4.29 4.17 1bpyA1 GLU 203 HB2 -0.02 0.02 0.14 -0.04 2.09 2.19 1bpyA1 GLU 203 HB3 -0.04 0.11 -0.08 -0.04 1.99 1.94 1bpyA1 GLU 203 HG2 -0.02 0.04 -0.06 -0.04 2.34 2.25 1bpyA1 GLU 203 HG3 -0.04 -0.16 -0.16 -0.04 2.34 1.95 1bpyA1 SER 204 H -0.01 0.27 0.13 -0.55 8.46 8.31 1bpyA1 SER 204 HA 0.02 0.37 1.19 -0.75 4.49 5.33 1bpyA1 SER 204 HB2 -0.01 0.29 0.38 -0.04 3.95 4.56 1bpyA1 SER 204 HB3 0.23 -0.09 0.10 -0.04 3.93 4.12 1bpyA1 THR 205 H 0.07 0.08 0.12 -0.55 8.28 8.01 1bpyA1 THR 205 HA 0.04 0.01 0.35 -0.75 4.39 4.04 1bpyA1 THR 205 HB 0.04 0.25 0.26 -0.04 4.32 4.82 1bpyA1 THR 205 HG23 0.03 -0.02 0.13 -0.04 1.22 1.31 1bpyA1 LYS 206 H 0.13 -0.17 0.06 -0.55 8.42 7.89 1bpyA1 LYS 206 HA 0.27 0.03 0.35 -0.75 4.32 4.23 1bpyA1 LYS 206 HB2 0.41 0.05 -0.02 -0.04 1.87 2.27 1bpyA1 LYS 206 HB3 0.40 -0.08 0.13 -0.04 1.79 2.20 1bpyA1 LYS 206 HG2 0.08 -0.03 0.14 -0.04 1.46 1.60 1bpyA1 LYS 206 HG3 0.03 0.03 -0.09 -0.04 1.46 1.38 1bpyA1 LYS 206 HD2 0.24 -0.01 0.03 -0.04 1.69 1.91 1bpyA1 LYS 206 HD3 0.09 -0.00 0.05 -0.04 1.68 1.78 1bpyA1 LYS 206 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 1bpyA1 LYS 206 HE3 0.10 0.00 -0.06 -0.04 2.99 2.99 1bpyA1 GLN 207 H 0.05 0.13 0.10 -0.55 8.47 8.21 1bpyA1 GLN 207 HA -0.03 0.34 1.09 -0.75 4.36 5.01 1bpyA1 GLN 207 HB2 0.02 0.07 0.14 -0.04 2.15 2.34 1bpyA1 GLN 207 HB3 -0.03 -0.21 0.09 -0.04 2.02 1.83 1bpyA1 GLN 207 HG2 0.02 0.23 -0.10 -0.04 2.40 2.51 1bpyA1 GLN 207 HG3 0.01 0.03 0.02 -0.04 2.39 2.41 1bpyA1 GLN 207 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.93 1bpyA1 GLN 207 HE22 0.00 0.06 0.00 -0.04 7.69 7.72 1bpyA1 PRO 208 HA -0.07 0.16 0.44 -0.51 4.44 4.47 1bpyA1 PRO 208 HB2 -0.03 0.05 -0.01 -0.04 2.28 2.24 1bpyA1 PRO 208 HB3 -0.04 -0.01 0.12 -0.04 2.02 2.06 1bpyA1 PRO 208 HG2 -0.03 0.05 0.05 -0.04 2.03 2.06 1bpyA1 PRO 208 HG3 -0.03 0.05 0.08 -0.04 2.03 2.09 1bpyA1 PRO 208 HD2 -0.03 0.08 0.27 -0.04 3.68 3.96 1bpyA1 PRO 208 HD3 -0.04 0.48 0.31 -0.04 3.65 4.35 1bpyA1 LYS 209 H -0.03 0.04 -0.51 -0.55 8.42 7.37 1bpyA1 LYS 209 HA 0.02 0.11 0.45 -0.75 4.32 4.15 1bpyA1 LYS 209 HB2 0.01 0.06 0.01 -0.04 1.87 1.91 1bpyA1 LYS 209 HB3 -0.01 0.05 0.06 -0.04 1.79 1.84 1bpyA1 LYS 209 HG2 -0.03 -0.19 -0.04 -0.04 1.46 1.17 1bpyA1 LYS 209 HG3 -0.03 0.08 -0.06 -0.04 1.46 1.40 1bpyA1 LYS 209 HD2 -0.02 0.05 -0.03 -0.04 1.69 1.66 1bpyA1 LYS 209 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1bpyA1 LYS 209 HE2 -0.07 -0.07 0.01 -0.04 2.99 2.82 1bpyA1 LYS 209 HE3 -0.10 0.04 -0.03 -0.04 2.99 2.85 1bpyA1 LEU 210 H -0.03 0.20 -0.26 -0.55 8.37 7.73 1bpyA1 LEU 210 HA 0.11 0.04 0.23 -0.75 4.35 3.97 1bpyA1 LEU 210 HB2 -0.05 0.20 0.13 -0.04 1.64 1.88 1bpyA1 LEU 210 HB3 0.11 -0.00 -0.10 -0.04 1.64 1.61 1bpyA1 LEU 210 HG -0.10 -0.11 0.07 -0.04 1.64 1.47 1bpyA1 LEU 210 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1bpyA1 LEU 210 HD23 -0.65 0.00 -0.06 -0.04 0.89 0.14 1bpyA1 LEU 211 H -0.01 0.24 -0.13 -0.55 8.37 7.93 1bpyA1 LEU 211 HA -0.01 0.05 0.30 -0.75 4.35 3.94 1bpyA1 LEU 211 HB2 -0.00 0.08 -0.08 -0.04 1.64 1.60 1bpyA1 LEU 211 HB3 0.03 0.05 -0.07 -0.04 1.64 1.62 1bpyA1 LEU 211 HG 0.03 -0.00 -0.27 -0.04 1.64 1.35 1bpyA1 LEU 211 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1bpyA1 LEU 211 HD23 0.11 0.04 -0.46 -0.04 0.89 0.54 1bpyA1 HIS 212 H 0.10 0.24 -0.36 -0.55 8.41 7.84 1bpyA1 HIS 212 HA -0.05 -0.01 0.41 -0.75 4.63 4.23 1bpyA1 HIS 212 HB2 -0.01 0.01 0.09 -0.04 3.26 3.31 1bpyA1 HIS 212 HB3 -0.02 0.16 0.23 -0.04 3.20 3.53 1bpyA1 HIS 212 HD2 -0.02 0.03 -0.13 -0.04 6.97 6.81 1bpyA1 HIS 212 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 1bpyA1 GLN 213 H 0.09 0.78 0.05 -0.55 8.47 8.85 1bpyA1 GLN 213 HA -0.08 -0.01 0.26 -0.75 4.36 3.77 1bpyA1 GLN 213 HB2 0.04 0.08 -0.18 -0.04 2.15 2.05 1bpyA1 GLN 213 HB3 0.01 0.01 0.04 -0.04 2.02 2.03 1bpyA1 GLN 213 HG2 0.08 -0.04 0.01 -0.04 2.40 2.41 1bpyA1 GLN 213 HG3 0.08 0.17 -0.10 -0.04 2.39 2.50 1bpyA1 GLN 213 HE21 -0.01 0.00 -0.11 -0.04 6.97 6.81 1bpyA1 GLN 213 HE22 0.04 -0.08 -0.33 -0.04 7.69 7.29 1bpyA1 VAL 214 H -0.16 0.35 -0.76 -0.55 8.24 7.11 1bpyA1 VAL 214 HA -0.21 0.27 1.07 -0.75 4.13 4.51 1bpyA1 VAL 214 HB -0.36 0.00 0.02 -0.04 2.12 1.75 1bpyA1 VAL 214 HG13 -0.70 0.06 -0.08 -0.04 0.97 0.21 1bpyA1 VAL 214 HG23 -0.24 -0.01 -0.24 -0.04 0.95 0.42 1bpyA1 VAL 215 H -0.26 0.62 0.10 -0.55 8.24 8.15 1bpyA1 VAL 215 HA -0.37 0.01 0.34 -0.75 4.13 3.35 1bpyA1 VAL 215 HB -0.34 0.11 0.17 -0.04 2.12 2.02 1bpyA1 VAL 215 HG13 -0.38 -0.02 -0.23 -0.04 0.97 0.30 1bpyA1 VAL 215 HG23 -0.71 -0.01 -0.03 -0.04 0.95 0.17 1bpyA1 GLU 216 H -0.39 0.80 -0.06 -0.55 8.60 8.40 1bpyA1 GLU 216 HA -0.20 -0.00 0.26 -0.75 4.29 3.60 1bpyA1 GLU 216 HB2 -0.29 0.06 0.02 -0.04 2.09 1.83 1bpyA1 GLU 216 HB3 -0.13 0.06 -0.17 -0.04 1.99 1.71 1bpyA1 GLU 216 HG2 -0.11 -0.03 -0.00 -0.04 2.34 2.16 1bpyA1 GLU 216 HG3 -0.46 -0.01 -0.06 -0.04 2.34 1.77 1bpyA1 GLN 217 H -0.16 0.34 -0.51 -0.55 8.47 7.59 1bpyA1 GLN 217 HA -0.09 0.02 0.50 -0.75 4.36 4.04 1bpyA1 GLN 217 HB2 -0.08 -0.01 0.09 -0.04 2.15 2.11 1bpyA1 GLN 217 HB3 -0.12 0.10 0.13 -0.04 2.02 2.08 1bpyA1 GLN 217 HG2 -0.08 0.10 -0.04 -0.04 2.40 2.33 1bpyA1 GLN 217 HG3 -0.08 -0.06 -0.02 -0.04 2.39 2.19 1bpyA1 GLN 217 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.85 1bpyA1 GLN 217 HE22 -0.05 -0.00 0.00 -0.04 7.69 7.60 1bpyA1 LEU 218 H -0.13 0.55 -0.39 -0.55 8.37 7.86 1bpyA1 LEU 218 HA -0.02 0.07 0.49 -0.75 4.35 4.13 1bpyA1 LEU 218 HB2 -0.10 0.19 0.12 -0.04 1.64 1.80 1bpyA1 LEU 218 HB3 0.05 -0.12 -0.07 -0.04 1.64 1.46 1bpyA1 LEU 218 HG 0.34 -0.07 -0.08 -0.04 1.64 1.79 1bpyA1 LEU 218 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.71 1bpyA1 LEU 218 HD23 -0.08 0.01 -0.12 -0.04 0.89 0.66 1bpyA1 GLN 219 H -0.11 0.39 -0.31 -0.55 8.47 7.90 1bpyA1 GLN 219 HA -0.04 0.27 0.66 -0.75 4.36 4.50 1bpyA1 GLN 219 HB2 -0.09 0.12 0.23 -0.04 2.15 2.37 1bpyA1 GLN 219 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.96 1bpyA1 GLN 219 HG2 -0.01 0.10 -0.15 -0.04 2.40 2.30 1bpyA1 GLN 219 HG3 -0.11 0.08 -0.13 -0.04 2.39 2.19 1bpyA1 GLN 219 HE21 0.06 -0.05 -0.15 -0.04 6.97 6.79 1bpyA1 GLN 219 HE22 0.06 -0.01 -0.25 -0.04 7.69 7.45 1bpyA1 LYS 220 H -0.11 0.47 0.08 -0.55 8.42 8.31 1bpyA1 LYS 220 HA -0.20 -0.00 0.29 -0.75 4.32 3.65 1bpyA1 LYS 220 HB2 -0.08 0.02 0.11 -0.04 1.87 1.87 1bpyA1 LYS 220 HB3 -0.10 0.11 -0.04 -0.04 1.79 1.72 1bpyA1 LYS 220 HG2 -0.09 0.00 0.13 -0.04 1.46 1.46 1bpyA1 LYS 220 HG3 -0.05 -0.05 0.04 -0.04 1.46 1.36 1bpyA1 LYS 220 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 1bpyA1 LYS 220 HD3 -0.05 0.05 -0.10 -0.04 1.68 1.53 1bpyA1 LYS 220 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1bpyA1 LYS 220 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1bpyA1 VAL 221 H -0.16 0.08 -1.26 -0.55 8.24 6.35 1bpyA1 VAL 221 HA -0.13 0.12 0.75 -0.75 4.13 4.12 1bpyA1 VAL 221 HB -0.07 0.06 -0.00 -0.04 2.12 2.07 1bpyA1 VAL 221 HG13 -0.01 -0.03 0.02 -0.04 0.97 0.91 1bpyA1 VAL 221 HG23 -0.01 -0.01 0.10 -0.04 0.95 0.98 1bpyA1 HIS 222 H -0.41 1.28 0.12 -0.55 8.41 8.85 1bpyA1 HIS 222 HA 0.04 0.12 0.33 -0.75 4.63 4.37 1bpyA1 HIS 222 HB2 0.05 0.06 -0.05 -0.04 3.26 3.27 1bpyA1 HIS 222 HB3 0.04 -0.07 0.07 -0.04 3.20 3.20 1bpyA1 HIS 222 HD2 0.03 -0.00 -0.02 -0.04 6.97 6.94 1bpyA1 HIS 222 HE1 0.02 -0.04 -0.03 -0.04 7.75 7.65 1bpyA1 PHE 223 H 0.14 0.11 -0.57 -0.55 8.34 7.47 1bpyA1 PHE 223 HA -0.01 0.18 0.48 -0.75 4.62 4.51 1bpyA1 PHE 223 HB2 -0.05 0.02 0.07 -0.04 3.15 3.16 1bpyA1 PHE 223 HB3 -0.06 -0.02 0.11 -0.04 3.06 3.05 1bpyA1 PHE 223 HD2 -0.06 0.11 -0.05 -0.04 7.28 7.23 1bpyA1 PHE 223 HE2 -0.08 -0.04 -0.16 -0.04 7.38 7.05 1bpyA1 PHE 223 HZ -0.10 -0.05 -0.12 -0.04 7.32 7.01 1bpyA1 ILE 224 H 0.07 0.60 -0.07 -0.55 8.25 8.30 1bpyA1 ILE 224 HA -0.15 0.19 0.93 -0.75 4.18 4.40 1bpyA1 ILE 224 HB -0.03 -0.03 -0.29 -0.04 1.89 1.49 1bpyA1 ILE 224 HG12 -0.08 0.09 -0.13 -0.04 1.49 1.34 1bpyA1 ILE 224 HG13 0.04 -0.06 -0.19 -0.04 1.21 0.96 1bpyA1 ILE 224 HG23 0.05 -0.00 -0.28 -0.04 0.93 0.65 1bpyA1 ILE 224 HD13 -0.19 -0.02 -0.11 -0.04 0.88 0.52 1bpyA1 THR 225 H -0.01 0.46 0.28 -0.55 8.28 8.45 1bpyA1 THR 225 HA 0.10 0.15 0.74 -0.75 4.39 4.63 1bpyA1 THR 225 HB 0.19 -0.04 -0.04 -0.04 4.32 4.39 1bpyA1 THR 225 HG23 0.01 0.08 -0.19 -0.04 1.22 1.08 1bpyA1 ASP 226 H 0.10 0.24 0.25 -0.55 8.40 8.44 1bpyA1 ASP 226 HA 0.15 0.20 0.79 -0.75 4.63 5.02 1bpyA1 ASP 226 HB2 0.16 -0.05 -0.09 -0.04 2.71 2.70 1bpyA1 ASP 226 HB3 0.17 0.01 0.02 -0.04 2.70 2.87 1bpyA1 THR 227 H 0.18 0.23 0.13 -0.55 8.28 8.26 1bpyA1 THR 227 HA 0.02 0.11 1.09 -0.75 4.39 4.85 1bpyA1 THR 227 HB 0.21 0.01 0.07 -0.04 4.32 4.58 1bpyA1 THR 227 HG23 0.07 0.00 -0.25 -0.04 1.22 1.00 1bpyA1 LEU 228 H -0.36 0.76 0.79 -0.55 8.37 9.02 1bpyA1 LEU 228 HA -0.42 0.09 0.77 -0.75 4.35 4.04 1bpyA1 LEU 228 HB2 -0.31 0.11 0.00 -0.04 1.64 1.41 1bpyA1 LEU 228 HB3 -0.50 -0.11 0.01 -0.04 1.64 0.99 1bpyA1 LEU 228 HG -0.46 -0.03 -0.10 -0.04 1.64 1.01 1bpyA1 LEU 228 HD13 -0.35 -0.00 -0.15 -0.04 0.93 0.39 1bpyA1 LEU 228 HD23 -0.18 -0.07 -0.17 -0.04 0.89 0.42 1bpyA1 SER 229 H -0.32 0.39 0.34 -0.55 8.46 8.32 1bpyA1 SER 229 HA -0.02 0.08 0.39 -0.75 4.49 4.18 1bpyA1 SER 229 HB2 -0.01 -0.06 0.03 -0.04 3.95 3.87 1bpyA1 SER 229 HB3 0.01 0.07 0.23 -0.04 3.93 4.20 1bpyA1 LYS 230 H 0.03 0.22 0.08 -0.55 8.42 8.21 1bpyA1 LYS 230 HA 0.09 0.28 0.90 -0.75 4.32 4.83 1bpyA1 LYS 230 HB2 0.16 -0.07 -0.57 -0.04 1.87 1.35 1bpyA1 LYS 230 HB3 0.16 0.00 0.05 -0.04 1.79 1.96 1bpyA1 LYS 230 HG2 0.32 0.09 0.07 -0.04 1.46 1.90 1bpyA1 LYS 230 HG3 1.08 -0.05 0.10 -0.04 1.46 2.55 1bpyA1 LYS 230 HD2 0.20 0.04 -0.14 -0.04 1.69 1.75 1bpyA1 LYS 230 HD3 0.20 -0.02 -0.09 -0.04 1.68 1.74 1bpyA1 LYS 230 HE2 0.24 -0.00 -0.09 -0.04 2.99 3.10 1bpyA1 LYS 230 HE3 0.20 -0.03 -0.08 -0.04 2.99 3.04 1bpyA1 GLY 231 H 0.08 0.73 0.31 -0.55 8.43 9.01 1bpyA1 GLY 231 HA2 0.04 0.21 0.81 -0.51 4.01 4.57 1bpyA1 GLY 231 HA3 0.04 -0.04 0.41 -0.51 4.01 3.92 1bpyA1 GLU 232 H 0.01 0.17 0.16 -0.55 8.60 8.40 1bpyA1 GLU 232 HA 0.01 0.27 0.74 -0.75 4.29 4.56 1bpyA1 GLU 232 HB2 -0.07 -0.01 0.10 -0.04 2.09 2.07 1bpyA1 GLU 232 HB3 -0.02 0.05 0.10 -0.04 1.99 2.08 1bpyA1 GLU 232 HG2 -0.00 -0.02 0.12 -0.04 2.34 2.40 1bpyA1 GLU 232 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.32 1bpyA1 THR 233 H 0.02 -0.14 -0.25 -0.55 8.28 7.36 1bpyA1 THR 233 HA -0.04 0.17 0.81 -0.75 4.39 4.58 1bpyA1 THR 233 HB 0.08 0.20 0.10 -0.04 4.32 4.66 1bpyA1 THR 233 HG23 -0.04 -0.02 -0.24 -0.04 1.22 0.88 1bpyA1 LYS 234 H 0.05 -0.10 -0.02 -0.55 8.42 7.80 1bpyA1 LYS 234 HA 0.08 0.34 1.11 -0.75 4.32 5.10 1bpyA1 LYS 234 HB2 0.02 0.04 -0.20 -0.04 1.87 1.69 1bpyA1 LYS 234 HB3 0.04 -0.10 0.05 -0.04 1.79 1.74 1bpyA1 LYS 234 HG2 0.05 0.07 -0.26 -0.04 1.46 1.27 1bpyA1 LYS 234 HG3 0.03 0.03 -0.05 -0.04 1.46 1.44 1bpyA1 LYS 234 HD2 0.03 0.03 -0.08 -0.04 1.69 1.62 1bpyA1 LYS 234 HD3 0.02 -0.06 -0.08 -0.04 1.68 1.52 1bpyA1 LYS 234 HE2 0.03 0.00 -0.10 -0.04 2.99 2.88 1bpyA1 LYS 234 HE3 0.01 -0.05 -0.20 -0.04 2.99 2.71 1bpyA1 PHE 235 H 0.21 0.81 0.36 -0.55 8.34 9.17 1bpyA1 PHE 235 HA 0.03 0.23 1.18 -0.75 4.62 5.30 1bpyA1 PHE 235 HB2 0.02 0.00 -0.02 -0.04 3.15 3.11 1bpyA1 PHE 235 HB3 0.03 0.05 0.16 -0.04 3.06 3.25 1bpyA1 PHE 235 HD2 0.02 -0.05 -0.11 -0.04 7.28 7.10 1bpyA1 PHE 235 HE2 -0.00 0.00 -0.13 -0.04 7.38 7.21 1bpyA1 PHE 235 HZ -0.01 0.10 -0.05 -0.04 7.32 7.31 1bpyA1 MET 236 H -0.91 0.76 0.35 -0.55 8.47 8.12 1bpyA1 MET 236 HA -0.34 0.23 1.03 -0.75 4.52 4.68 1bpyA1 MET 236 HB2 -0.13 -0.03 -0.34 -0.04 2.15 1.60 1bpyA1 MET 236 HB3 -0.22 -0.08 0.10 -0.04 2.03 1.79 1bpyA1 MET 236 HG2 -0.15 0.06 -0.04 -0.04 2.63 2.45 1bpyA1 MET 236 HG3 -0.06 0.03 0.02 -0.04 2.56 2.50 1bpyA1 MET 236 HE3 0.11 0.01 -0.08 -0.04 2.10 2.10 1bpyA1 GLY 237 H -0.31 0.52 0.26 -0.55 8.43 8.36 1bpyA1 GLY 237 HA2 -0.24 -0.04 0.86 -0.51 4.01 4.08 1bpyA1 GLY 237 HA3 -0.11 0.15 0.58 -0.51 4.01 4.12 1bpyA1 VAL 238 H 0.08 0.66 0.39 -0.55 8.24 8.83 1bpyA1 VAL 238 HA -0.06 0.48 0.98 -0.75 4.13 4.77 1bpyA1 VAL 238 HB 0.05 -0.20 0.12 -0.04 2.12 2.05 1bpyA1 VAL 238 HG13 -0.19 0.03 -0.08 -0.04 0.97 0.69 1bpyA1 VAL 238 HG23 0.15 0.00 -0.40 -0.04 0.95 0.67 1bpyA1 CYS 239 H -0.19 0.59 0.40 -0.55 8.50 8.75 1bpyA1 CYS 239 HA -0.35 0.26 1.18 -0.75 4.58 4.91 1bpyA1 CYS 239 HB2 -1.98 0.06 -0.04 -0.04 2.97 0.97 1bpyA1 CYS 239 HB3 -0.54 -0.11 -0.34 -0.04 2.97 1.95 1bpyA1 GLN 240 H -0.59 0.63 0.39 -0.55 8.47 8.35 1bpyA1 GLN 240 HA -0.25 0.06 0.74 -0.75 4.36 4.16 1bpyA1 GLN 240 HB2 -0.59 -0.06 -0.35 -0.04 2.15 1.11 1bpyA1 GLN 240 HB3 -0.24 0.05 -0.10 -0.04 2.02 1.69 1bpyA1 GLN 240 HG2 -0.09 0.12 -0.04 -0.04 2.40 2.35 1bpyA1 GLN 240 HG3 -0.34 0.26 -0.10 -0.04 2.39 2.17 1bpyA1 GLN 240 HE21 0.01 -0.20 -0.06 -0.04 6.97 6.68 1bpyA1 GLN 240 HE22 -0.14 1.24 0.06 -0.04 7.69 8.81 1bpyA1 LEU 241 H -0.07 0.15 0.13 -0.55 8.37 8.03 1bpyA1 LEU 241 HA 0.12 0.11 0.56 -0.75 4.35 4.39 1bpyA1 LEU 241 HB2 -0.49 -0.04 0.09 -0.04 1.64 1.17 1bpyA1 LEU 241 HB3 -0.26 0.09 -0.09 -0.04 1.64 1.34 1bpyA1 LEU 241 HG -0.11 -0.05 -0.02 -0.04 1.64 1.42 1bpyA1 LEU 241 HD13 -0.61 0.02 0.03 -0.04 0.93 0.32 1bpyA1 LEU 241 HD23 -0.08 0.00 -0.08 -0.04 0.89 0.69 1bpyA1 PRO 242 HA 0.10 0.08 0.47 -0.51 4.44 4.58 1bpyA1 PRO 242 HB2 0.07 0.02 -0.05 -0.04 2.28 2.28 1bpyA1 PRO 242 HB3 0.08 0.08 0.07 -0.04 2.02 2.22 1bpyA1 PRO 242 HG2 0.05 -0.02 0.08 -0.04 2.03 2.10 1bpyA1 PRO 242 HG3 0.07 0.09 0.09 -0.04 2.03 2.24 1bpyA1 PRO 242 HD2 0.04 0.03 0.15 -0.04 3.68 3.87 1bpyA1 PRO 242 HD3 0.10 0.14 0.26 -0.04 3.65 4.11 1bpyA1 SER 243 H 0.08 0.13 0.18 -0.55 8.46 8.30 1bpyA1 SER 243 HA 0.10 0.08 0.60 -0.75 4.49 4.52 1bpyA1 SER 243 HB2 0.00 -0.04 0.13 -0.04 3.95 4.00 1bpyA1 SER 243 HB3 -0.05 0.25 -0.07 -0.04 3.93 4.03 1bpyA1 LYS 244 H -0.00 0.08 0.08 -0.55 8.42 8.02 1bpyA1 LYS 244 HA 0.02 0.12 0.53 -0.75 4.32 4.24 1bpyA1 LYS 244 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 1bpyA1 LYS 244 HB3 -0.00 0.04 -0.03 -0.04 1.79 1.76 1bpyA1 LYS 244 HG2 0.01 -0.05 0.09 -0.04 1.46 1.47 1bpyA1 LYS 244 HG3 0.03 0.04 0.04 -0.04 1.46 1.53 1bpyA1 LYS 244 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 1bpyA1 LYS 244 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1bpyA1 LYS 244 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 1bpyA1 LYS 244 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 1bpyA1 ASN 245 H 0.01 0.11 0.13 -0.55 8.53 8.23 1bpyA1 ASN 245 HA -0.00 0.05 0.39 -0.75 4.76 4.44 1bpyA1 ASN 245 HB2 0.00 -0.02 0.16 -0.04 2.88 2.98 1bpyA1 ASN 245 HB3 -0.00 0.03 -0.02 -0.04 2.79 2.75 1bpyA1 ASN 245 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1bpyA1 ASN 245 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 1bpyA1 ASP 246 H -0.01 0.14 0.17 -0.55 8.40 8.16 1bpyA1 ASP 246 HA -0.01 0.00 0.32 -0.75 4.63 4.19 1bpyA1 ASP 246 HB2 -0.01 0.08 -0.06 -0.04 2.71 2.68 1bpyA1 ASP 246 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.78 1bpyA1 GLU 247 H -0.02 0.39 -0.91 -0.55 8.60 7.51 1bpyA1 GLU 247 HA -0.04 0.09 0.61 -0.75 4.29 4.20 1bpyA1 GLU 247 HB2 -0.07 0.01 0.00 -0.04 2.09 1.99 1bpyA1 GLU 247 HB3 -0.03 0.01 -0.09 -0.04 1.99 1.84 1bpyA1 GLU 247 HG2 -0.04 -0.18 0.09 -0.04 2.34 2.17 1bpyA1 GLU 247 HG3 -0.10 0.05 -0.28 -0.04 2.34 1.97 1bpyA1 LYS 248 H -0.06 0.10 0.13 -0.55 8.42 8.03 1bpyA1 LYS 248 HA -0.05 0.12 0.56 -0.75 4.32 4.20 1bpyA1 LYS 248 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.84 1bpyA1 LYS 248 HB3 -0.04 0.02 0.04 -0.04 1.79 1.77 1bpyA1 LYS 248 HG2 -0.03 0.01 0.11 -0.04 1.46 1.51 1bpyA1 LYS 248 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 1bpyA1 LYS 248 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 1bpyA1 LYS 248 HD3 -0.00 0.07 -0.06 -0.04 1.68 1.64 1bpyA1 LYS 248 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1bpyA1 LYS 248 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1bpyA1 GLU 249 H -0.05 0.08 0.18 -0.55 8.60 8.27 1bpyA1 GLU 249 HA -0.14 -0.03 0.33 -0.75 4.29 3.69 1bpyA1 GLU 249 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 1bpyA1 GLU 249 HB3 -0.00 -0.03 0.16 -0.04 1.99 2.08 1bpyA1 GLU 249 HG2 0.04 -0.09 -0.05 -0.04 2.34 2.19 1bpyA1 GLU 249 HG3 0.06 0.24 -0.26 -0.04 2.34 2.33 1bpyA1 TYR 250 H 0.06 0.11 0.12 -0.55 8.29 8.03 1bpyA1 TYR 250 HA 0.00 0.11 0.58 -0.75 4.56 4.50 1bpyA1 TYR 250 HB2 -0.05 -0.01 0.12 -0.04 3.06 3.08 1bpyA1 TYR 250 HB3 -0.03 0.07 0.10 -0.04 2.98 3.08 1bpyA1 TYR 250 HD2 -0.00 0.10 -0.09 -0.04 7.15 7.11 1bpyA1 TYR 250 HE2 0.01 0.04 -0.11 -0.04 6.85 6.74 1bpyA1 PRO 251 HA 0.14 0.04 0.42 -0.51 4.44 4.54 1bpyA1 PRO 251 HB2 0.09 0.19 0.01 -0.04 2.28 2.53 1bpyA1 PRO 251 HB3 0.11 -0.05 0.17 -0.04 2.02 2.21 1bpyA1 PRO 251 HG2 0.08 0.06 0.04 -0.04 2.03 2.18 1bpyA1 PRO 251 HG3 0.08 0.01 0.09 -0.04 2.03 2.17 1bpyA1 PRO 251 HD2 0.17 0.04 0.17 -0.04 3.68 4.02 1bpyA1 PRO 251 HD3 0.12 0.13 0.23 -0.04 3.65 4.09 1bpyA1 HIS 252 H 0.21 0.03 0.19 -0.55 8.41 8.29 1bpyA1 HIS 252 HA -0.12 0.23 0.74 -0.75 4.63 4.73 1bpyA1 HIS 252 HB2 -0.49 -0.07 0.13 -0.04 3.26 2.79 1bpyA1 HIS 252 HB3 -0.73 -0.02 0.01 -0.04 3.20 2.41 1bpyA1 HIS 252 HD2 0.07 -0.06 -0.01 -0.04 6.97 6.93 1bpyA1 HIS 252 HE1 0.06 0.01 -0.08 -0.04 7.75 7.69 1bpyA1 ARG 253 H -0.13 0.68 0.39 -0.55 8.46 8.85 1bpyA1 ARG 253 HA 0.02 0.32 1.19 -0.75 4.34 5.11 1bpyA1 ARG 253 HB2 -0.12 -0.08 -0.10 -0.04 1.90 1.56 1bpyA1 ARG 253 HB3 -0.08 -0.01 0.09 -0.04 1.80 1.75 1bpyA1 ARG 253 HG2 -0.08 0.08 -0.20 -0.04 1.67 1.42 1bpyA1 ARG 253 HG3 -0.07 -0.11 -0.14 -0.04 1.67 1.31 1bpyA1 ARG 253 HD2 -0.01 0.05 -0.15 -0.04 3.22 3.07 1bpyA1 ARG 253 HD3 0.02 0.17 -0.57 -0.04 3.22 2.79 1bpyA1 ARG 254 H -0.25 0.23 0.25 -0.55 8.46 8.14 1bpyA1 ARG 254 HA -0.27 0.32 0.76 -0.75 4.34 4.39 1bpyA1 ARG 254 HB2 -0.33 0.05 0.26 -0.04 1.90 1.84 1bpyA1 ARG 254 HB3 -0.26 -0.05 0.04 -0.04 1.80 1.49 1bpyA1 ARG 254 HG2 -1.60 0.00 0.03 -0.04 1.67 0.06 1bpyA1 ARG 254 HG3 -0.70 0.02 0.05 -0.04 1.67 1.00 1bpyA1 ARG 254 HD2 -0.36 0.29 0.16 -0.04 3.22 3.27 1bpyA1 ARG 254 HD3 -0.62 -0.03 -0.04 -0.04 3.22 2.48 1bpyA1 ILE 255 H -0.09 0.52 0.27 -0.55 8.25 8.40 1bpyA1 ILE 255 HA -0.03 0.17 0.95 -0.75 4.18 4.52 1bpyA1 ILE 255 HB -0.06 0.05 -0.28 -0.04 1.89 1.55 1bpyA1 ILE 255 HG12 0.13 0.01 -0.33 -0.04 1.49 1.27 1bpyA1 ILE 255 HG13 0.06 -0.03 -0.04 -0.04 1.21 1.15 1bpyA1 ILE 255 HG23 0.15 -0.01 -0.33 -0.04 0.93 0.69 1bpyA1 ILE 255 HD13 0.19 -0.01 -0.21 -0.04 0.88 0.81 1bpyA1 ASP 256 H 0.05 0.63 0.32 -0.55 8.40 8.86 1bpyA1 ASP 256 HA 0.13 0.24 1.07 -0.75 4.63 5.32 1bpyA1 ASP 256 HB2 0.13 -0.05 0.13 -0.04 2.71 2.88 1bpyA1 ASP 256 HB3 0.29 0.01 0.03 -0.04 2.70 2.98 1bpyA1 ILE 257 H 0.30 0.61 0.27 -0.55 8.25 8.87 1bpyA1 ILE 257 HA 0.25 0.28 1.10 -0.75 4.18 5.06 1bpyA1 ILE 257 HB 0.24 -0.08 0.13 -0.04 1.89 2.14 1bpyA1 ILE 257 HG12 0.14 0.07 -0.28 -0.04 1.49 1.37 1bpyA1 ILE 257 HG13 0.27 -0.08 -0.45 -0.04 1.21 0.91 1bpyA1 ILE 257 HG23 0.06 0.01 -0.23 -0.04 0.93 0.73 1bpyA1 ILE 257 HD13 -0.07 0.01 -0.17 -0.04 0.88 0.60 1bpyA1 ARG 258 H 0.22 0.75 0.33 -0.55 8.46 9.21 1bpyA1 ARG 258 HA 0.03 0.23 1.11 -0.75 4.34 4.95 1bpyA1 ARG 258 HB2 -0.26 -0.05 0.01 -0.04 1.90 1.55 1bpyA1 ARG 258 HB3 -0.67 -0.02 0.09 -0.04 1.80 1.15 1bpyA1 ARG 258 HG2 -0.31 -0.06 -0.10 -0.04 1.67 1.16 1bpyA1 ARG 258 HG3 -0.09 0.06 -0.43 -0.04 1.67 1.17 1bpyA1 ARG 258 HD2 -0.02 0.31 0.10 -0.04 3.22 3.57 1bpyA1 ARG 258 HD3 -0.10 -0.11 -0.03 -0.04 3.22 2.93 1bpyA1 LEU 259 H 0.06 0.78 0.35 -0.55 8.37 9.01 1bpyA1 LEU 259 HA 0.15 0.21 0.64 -0.75 4.35 4.60 1bpyA1 LEU 259 HB2 0.05 -0.05 0.00 -0.04 1.64 1.61 1bpyA1 LEU 259 HB3 0.02 -0.07 0.26 -0.04 1.64 1.81 1bpyA1 LEU 259 HG 0.17 0.02 -0.25 -0.04 1.64 1.54 1bpyA1 LEU 259 HD13 0.19 0.02 -0.15 -0.04 0.93 0.94 1bpyA1 LEU 259 HD23 -0.40 -0.04 -0.02 -0.04 0.89 0.38 1bpyA1 ILE 260 H 0.24 0.66 0.33 -0.55 8.25 8.94 1bpyA1 ILE 260 HA 0.29 0.11 0.71 -0.75 4.18 4.54 1bpyA1 ILE 260 HB 0.16 0.07 0.03 -0.04 1.89 2.12 1bpyA1 ILE 260 HG12 0.02 -0.02 -0.36 -0.04 1.49 1.08 1bpyA1 ILE 260 HG13 0.03 -0.04 -0.10 -0.04 1.21 1.06 1bpyA1 ILE 260 HG23 0.13 -0.02 -0.35 -0.04 0.93 0.66 1bpyA1 ILE 260 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.78 1bpyA1 PRO 261 HA -0.64 0.19 0.36 -0.51 4.44 3.84 1bpyA1 PRO 261 HB2 -0.14 -0.10 0.10 -0.04 2.28 2.09 1bpyA1 PRO 261 HB3 -0.48 -0.12 -0.16 -0.04 2.02 1.22 1bpyA1 PRO 261 HG2 -0.10 0.07 0.03 -0.04 2.03 1.98 1bpyA1 PRO 261 HG3 -0.50 0.07 -0.09 -0.04 2.03 1.48 1bpyA1 PRO 261 HD2 0.26 0.13 0.13 -0.04 3.68 4.16 1bpyA1 PRO 261 HD3 0.29 0.19 0.07 -0.04 3.65 4.16 1bpyA1 LYS 262 H -0.11 0.68 0.48 -0.55 8.42 8.92 1bpyA1 LYS 262 HA 0.05 0.12 0.41 -0.75 4.32 4.14 1bpyA1 LYS 262 HB2 0.00 0.13 0.02 -0.04 1.87 1.98 1bpyA1 LYS 262 HB3 -0.03 -0.07 0.07 -0.04 1.79 1.72 1bpyA1 LYS 262 HG2 -0.03 -0.01 -0.32 -0.04 1.46 1.05 1bpyA1 LYS 262 HG3 -0.02 0.00 0.04 -0.04 1.46 1.44 1bpyA1 LYS 262 HD2 -0.06 -0.06 -0.20 -0.04 1.69 1.33 1bpyA1 LYS 262 HD3 -0.06 -0.00 -0.06 -0.04 1.68 1.51 1bpyA1 LYS 262 HE2 -0.09 -0.02 -0.05 -0.04 2.99 2.79 1bpyA1 LYS 262 HE3 -0.07 0.04 -0.07 -0.04 2.99 2.84 1bpyA1 ASP 263 H -0.04 -0.02 -0.14 -0.55 8.40 7.65 1bpyA1 ASP 263 HA 0.04 0.13 0.50 -0.75 4.63 4.55 1bpyA1 ASP 263 HB2 0.03 0.09 0.07 -0.04 2.71 2.85 1bpyA1 ASP 263 HB3 0.00 0.06 0.09 -0.04 2.70 2.81 1bpyA1 GLN 264 H 0.03 0.28 -0.25 -0.55 8.47 7.98 1bpyA1 GLN 264 HA 0.11 0.28 1.21 -0.75 4.36 5.21 1bpyA1 GLN 264 HB2 0.16 -0.05 0.30 -0.04 2.15 2.51 1bpyA1 GLN 264 HB3 0.11 0.45 0.35 -0.04 2.02 2.89 1bpyA1 GLN 264 HG2 0.05 0.08 -0.08 -0.04 2.40 2.40 1bpyA1 GLN 264 HG3 0.02 -0.25 -0.02 -0.04 2.39 2.09 1bpyA1 GLN 264 HE21 -0.07 -0.01 -0.02 -0.04 6.97 6.84 1bpyA1 GLN 264 HE22 0.01 0.07 -0.02 -0.04 7.69 7.70 1bpyA1 TYR 265 H 0.16 0.26 -0.76 -0.55 8.29 7.41 1bpyA1 TYR 265 HA -0.00 0.07 0.30 -0.75 4.56 4.17 1bpyA1 TYR 265 HB2 -0.09 0.29 0.08 -0.04 3.06 3.30 1bpyA1 TYR 265 HB3 -0.23 -0.02 0.06 -0.04 2.98 2.75 1bpyA1 TYR 265 HD2 -0.76 -0.00 -0.13 -0.04 7.15 6.21 1bpyA1 TYR 265 HE2 -0.18 0.00 -0.12 -0.04 6.85 6.51 1bpyA1 TYR 266 H 0.11 0.23 -0.15 -0.55 8.29 7.93 1bpyA1 TYR 266 HA -0.33 0.06 0.30 -0.75 4.56 3.83 1bpyA1 TYR 266 HB2 0.08 0.08 -0.20 -0.04 3.06 2.97 1bpyA1 TYR 266 HB3 0.06 -0.05 -0.35 -0.04 2.98 2.60 1bpyA1 TYR 266 HD2 0.16 0.04 -0.11 -0.04 7.15 7.20 1bpyA1 TYR 266 HE2 0.17 0.05 -0.05 -0.04 6.85 6.98 1bpyA1 CYS 267 H 0.10 0.13 -0.45 -0.55 8.50 7.73 1bpyA1 CYS 267 HA 0.06 0.03 0.34 -0.75 4.58 4.25 1bpyA1 CYS 267 HB2 0.06 0.17 -0.20 -0.04 2.97 2.95 1bpyA1 CYS 267 HB3 0.01 -0.02 -0.64 -0.04 2.97 2.28 1bpyA1 GLY 268 H -0.03 0.46 -0.10 -0.55 8.43 8.22 1bpyA1 GLY 268 HA2 0.00 -0.02 0.41 -0.51 4.01 3.90 1bpyA1 GLY 268 HA3 -0.03 -0.03 0.31 -0.51 4.01 3.75 1bpyA1 VAL 269 H -0.41 0.92 0.06 -0.55 8.24 8.26 1bpyA1 VAL 269 HA 0.00 -0.04 0.25 -0.75 4.13 3.59 1bpyA1 VAL 269 HB -0.04 -0.02 -0.19 -0.04 2.12 1.83 1bpyA1 VAL 269 HG13 -0.13 -0.01 -0.06 -0.04 0.97 0.73 1bpyA1 VAL 269 HG23 -0.49 0.18 0.05 -0.04 0.95 0.64 1bpyA1 LEU 270 H 0.02 0.47 -0.42 -0.55 8.37 7.89 1bpyA1 LEU 270 HA 0.12 0.00 0.40 -0.75 4.35 4.12 1bpyA1 LEU 270 HB2 0.11 -0.05 0.10 -0.04 1.64 1.76 1bpyA1 LEU 270 HB3 0.08 0.15 0.16 -0.04 1.64 1.98 1bpyA1 LEU 270 HG 0.11 0.00 -0.25 -0.04 1.64 1.46 1bpyA1 LEU 270 HD13 0.14 -0.01 -0.05 -0.04 0.93 0.96 1bpyA1 LEU 270 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 1bpyA1 TYR 271 H 0.17 0.63 -0.09 -0.55 8.29 8.45 1bpyA1 TYR 271 HA 0.07 -0.01 0.30 -0.75 4.56 4.17 1bpyA1 TYR 271 HB2 -0.04 -0.05 -0.01 -0.04 3.06 2.91 1bpyA1 TYR 271 HB3 -0.05 0.25 0.22 -0.04 2.98 3.37 1bpyA1 TYR 271 HD2 -0.05 0.05 -0.03 -0.04 7.15 7.08 1bpyA1 TYR 271 HE2 -0.23 -0.03 -0.09 -0.04 6.85 6.46 1bpyA1 PHE 272 H 0.08 0.59 -0.08 -0.55 8.34 8.38 1bpyA1 PHE 272 HA -0.78 0.03 0.42 -0.75 4.62 3.54 1bpyA1 PHE 272 HB2 -0.02 0.13 0.02 -0.04 3.15 3.24 1bpyA1 PHE 272 HB3 -0.06 -0.03 -0.07 -0.04 3.06 2.86 1bpyA1 PHE 272 HD2 -0.24 0.04 -0.14 -0.04 7.28 6.91 1bpyA1 PHE 272 HE2 0.06 0.05 -0.16 -0.04 7.38 7.28 1bpyA1 PHE 272 HZ 0.06 -0.02 -0.14 -0.04 7.32 7.17 1bpyA1 THR 273 H -0.01 0.50 -0.44 -0.55 8.28 7.78 1bpyA1 THR 273 HA -0.07 -0.13 0.62 -0.75 4.39 4.06 1bpyA1 THR 273 HB 0.01 0.20 0.11 -0.04 4.32 4.59 1bpyA1 THR 273 HG23 -0.07 0.01 -0.21 -0.04 1.22 0.91 1bpyA1 GLY 274 H -0.02 0.35 -0.17 -0.55 8.43 8.05 1bpyA1 GLY 274 HA2 0.14 0.15 0.25 -0.51 4.01 4.04 1bpyA1 GLY 274 HA3 0.01 -0.24 0.15 -0.51 4.01 3.41 1bpyA1 SER 275 H -0.03 0.51 0.11 -0.55 8.46 8.50 1bpyA1 SER 275 HA 0.01 0.12 0.32 -0.75 4.49 4.19 1bpyA1 SER 275 HB2 0.03 -0.08 0.20 -0.04 3.95 4.07 1bpyA1 SER 275 HB3 0.01 0.16 0.13 -0.04 3.93 4.20 1bpyA1 ASP 276 H 0.05 0.21 0.16 -0.55 8.40 8.27 1bpyA1 ASP 276 HA 0.09 0.18 0.51 -0.75 4.63 4.65 1bpyA1 ASP 276 HB2 0.08 0.04 0.07 -0.04 2.71 2.86 1bpyA1 ASP 276 HB3 0.06 0.04 0.09 -0.04 2.70 2.85 1bpyA1 ILE 277 H 0.08 0.09 -0.06 -0.55 8.25 7.81 1bpyA1 ILE 277 HA 0.05 0.13 0.48 -0.75 4.18 4.08 1bpyA1 ILE 277 HB 0.08 0.12 0.09 -0.04 1.89 2.13 1bpyA1 ILE 277 HG12 0.02 -0.11 -0.02 -0.04 1.49 1.33 1bpyA1 ILE 277 HG13 0.02 0.10 0.04 -0.04 1.21 1.33 1bpyA1 ILE 277 HG23 0.04 0.02 -0.05 -0.04 0.93 0.90 1bpyA1 ILE 277 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.69 1bpyA1 PHE 278 H 0.23 0.00 -0.34 -0.55 8.34 7.69 1bpyA1 PHE 278 HA 0.09 0.34 0.32 -0.75 4.62 4.61 1bpyA1 PHE 278 HB2 0.04 -0.15 -0.04 -0.04 3.15 2.96 1bpyA1 PHE 278 HB3 0.04 -0.02 -0.08 -0.04 3.06 2.96 1bpyA1 PHE 278 HD2 0.07 -0.03 -0.25 -0.04 7.28 7.04 1bpyA1 PHE 278 HE2 0.16 -0.00 -0.12 -0.04 7.38 7.37 1bpyA1 PHE 278 HZ 0.41 -0.03 -0.10 -0.04 7.32 7.55 1bpyA1 ASN 279 H 0.20 0.43 -0.36 -0.55 8.53 8.26 1bpyA1 ASN 279 HA -0.14 0.09 0.38 -0.75 4.76 4.34 1bpyA1 ASN 279 HB2 0.11 0.01 0.11 -0.04 2.88 3.07 1bpyA1 ASN 279 HB3 0.09 -0.05 -0.05 -0.04 2.79 2.73 1bpyA1 ASN 279 HD21 0.08 0.25 0.19 -0.04 7.03 7.51 1bpyA1 ASN 279 HD22 0.20 -0.11 0.05 -0.04 7.74 7.84 1bpyA1 LYS 280 H 0.04 0.37 -0.40 -0.55 8.42 7.87 1bpyA1 LYS 280 HA 0.01 -0.00 0.40 -0.75 4.32 3.96 1bpyA1 LYS 280 HB2 0.04 0.24 0.28 -0.04 1.87 2.39 1bpyA1 LYS 280 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 1bpyA1 LYS 280 HG2 0.03 -0.04 0.06 -0.04 1.46 1.47 1bpyA1 LYS 280 HG3 0.05 -0.02 0.05 -0.04 1.46 1.50 1bpyA1 LYS 280 HD2 0.05 -0.04 0.00 -0.04 1.69 1.66 1bpyA1 LYS 280 HD3 0.03 0.00 0.01 -0.04 1.68 1.67 1bpyA1 LYS 280 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1bpyA1 LYS 280 HE3 0.03 -0.06 0.01 -0.04 2.99 2.93 1bpyA1 ASN 281 H -0.03 0.55 -0.21 -0.55 8.53 8.30 1bpyA1 ASN 281 HA 0.02 -0.01 0.42 -0.75 4.76 4.44 1bpyA1 ASN 281 HB2 -0.02 0.14 0.14 -0.04 2.88 3.09 1bpyA1 ASN 281 HB3 0.12 -0.02 -0.09 -0.04 2.79 2.75 1bpyA1 ASN 281 HD21 0.05 -0.12 -0.05 -0.04 7.03 6.88 1bpyA1 ASN 281 HD22 0.09 0.46 -0.07 -0.04 7.74 8.18 1bpyA1 MET 282 H -0.24 0.47 -0.22 -0.55 8.47 7.93 1bpyA1 MET 282 HA -0.44 0.08 0.59 -0.75 4.52 3.99 1bpyA1 MET 282 HB2 -0.43 0.01 0.03 -0.04 2.15 1.73 1bpyA1 MET 282 HB3 -0.55 0.06 0.14 -0.04 2.03 1.64 1bpyA1 MET 282 HG2 -0.33 -0.02 -0.29 -0.04 2.63 1.94 1bpyA1 MET 282 HG3 -0.60 -0.02 -0.04 -0.04 2.56 1.86 1bpyA1 MET 282 HE3 -0.53 -0.01 -0.18 -0.04 2.10 1.33 1bpyA1 ARG 283 H -0.13 0.87 -0.01 -0.55 8.46 8.63 1bpyA1 ARG 283 HA -0.13 0.01 0.43 -0.75 4.34 3.89 1bpyA1 ARG 283 HB2 -0.04 0.04 0.09 -0.04 1.90 1.95 1bpyA1 ARG 283 HB3 -0.05 -0.04 0.11 -0.04 1.80 1.78 1bpyA1 ARG 283 HG2 -0.06 -0.08 -0.01 -0.04 1.67 1.47 1bpyA1 ARG 283 HG3 -0.05 0.44 0.11 -0.04 1.67 2.13 1bpyA1 ARG 283 HD2 0.02 -0.05 -0.08 -0.04 3.22 3.06 1bpyA1 ARG 283 HD3 -0.01 0.05 0.03 -0.04 3.22 3.24 1bpyA1 ALA 284 H -0.06 0.38 -0.40 -0.55 8.40 7.77 1bpyA1 ALA 284 HA -0.04 0.00 0.42 -0.75 4.34 3.97 1bpyA1 ALA 284 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 1bpyA1 HIS 285 H -0.04 0.44 -0.19 -0.55 8.41 8.07 1bpyA1 HIS 285 HA -0.10 0.00 0.48 -0.75 4.63 4.26 1bpyA1 HIS 285 HB2 -0.14 0.03 0.14 -0.04 3.26 3.25 1bpyA1 HIS 285 HB3 -0.64 0.13 0.15 -0.04 3.20 2.80 1bpyA1 HIS 285 HD2 0.03 -0.07 0.06 -0.04 6.97 6.95 1bpyA1 HIS 285 HE1 -0.24 0.22 -0.05 -0.04 7.75 7.64 1bpyA1 ALA 286 H -0.20 0.38 -0.42 -0.55 8.40 7.61 1bpyA1 ALA 286 HA -0.20 0.05 0.32 -0.75 4.34 3.76 1bpyA1 ALA 286 HB3 -0.10 0.05 -0.02 -0.04 1.41 1.29 1bpyA1 LEU 287 H -0.08 0.35 -0.07 -0.55 8.37 8.03 1bpyA1 LEU 287 HA -0.05 0.42 0.54 -0.75 4.35 4.51 1bpyA1 LEU 287 HB2 -0.05 0.14 0.24 -0.04 1.64 1.93 1bpyA1 LEU 287 HB3 -0.05 -0.06 -0.01 -0.04 1.64 1.48 1bpyA1 LEU 287 HG -0.04 -0.04 0.07 -0.04 1.64 1.60 1bpyA1 LEU 287 HD13 -0.04 0.24 0.19 -0.04 0.93 1.29 1bpyA1 LEU 287 HD23 -0.03 -0.04 0.03 -0.04 0.89 0.82 1bpyA1 GLU 288 H -0.10 0.39 -0.32 -0.55 8.60 8.03 1bpyA1 GLU 288 HA -0.06 -0.05 0.38 -0.75 4.29 3.80 1bpyA1 GLU 288 HB2 -0.18 0.36 0.25 -0.04 2.09 2.48 1bpyA1 GLU 288 HB3 -0.11 -0.03 -0.08 -0.04 1.99 1.73 1bpyA1 GLU 288 HG2 -0.01 -0.08 0.07 -0.04 2.34 2.27 1bpyA1 GLU 288 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 1bpyA1 LYS 289 H -0.18 0.39 -0.21 -0.55 8.42 7.86 1bpyA1 LYS 289 HA -0.06 0.01 0.58 -0.75 4.32 4.10 1bpyA1 LYS 289 HB2 -0.11 0.03 0.23 -0.04 1.87 1.97 1bpyA1 LYS 289 HB3 0.16 -0.03 0.18 -0.04 1.79 2.06 1bpyA1 LYS 289 HG2 -0.68 0.08 0.08 -0.04 1.46 0.91 1bpyA1 LYS 289 HG3 -0.36 0.29 0.11 -0.04 1.46 1.46 1bpyA1 LYS 289 HD2 0.00 -0.04 0.05 -0.04 1.69 1.67 1bpyA1 LYS 289 HD3 -0.07 -0.01 -0.00 -0.04 1.68 1.56 1bpyA1 LYS 289 HE2 0.03 -0.09 -0.01 -0.04 2.99 2.88 1bpyA1 LYS 289 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 1bpyA1 GLY 290 H -0.12 0.51 -0.53 -0.55 8.43 7.75 1bpyA1 GLY 290 HA2 -0.21 0.08 0.33 -0.51 4.01 3.69 1bpyA1 GLY 290 HA3 -0.39 -0.02 0.61 -0.51 4.01 3.70 1bpyA1 PHE 291 H 0.01 0.78 -0.01 -0.55 8.34 8.57 1bpyA1 PHE 291 HA -0.09 0.12 1.26 -0.75 4.62 5.16 1bpyA1 PHE 291 HB2 -0.14 -0.04 -0.15 -0.04 3.15 2.78 1bpyA1 PHE 291 HB3 -0.13 -0.14 -0.03 -0.04 3.06 2.71 1bpyA1 PHE 291 HD2 -0.15 -0.01 -0.32 -0.04 7.28 6.77 1bpyA1 PHE 291 HE2 -0.07 0.03 -0.03 -0.04 7.38 7.27 1bpyA1 PHE 291 HZ 0.09 -0.06 -0.01 -0.04 7.32 7.30 1bpyA1 THR 292 H 0.12 0.51 0.17 -0.55 8.28 8.53 1bpyA1 THR 292 HA -0.01 0.09 0.69 -0.75 4.39 4.40 1bpyA1 THR 292 HB -0.02 0.09 -0.14 -0.04 4.32 4.22 1bpyA1 THR 292 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.09 1bpyA1 ILE 293 H -0.04 0.21 0.14 -0.55 8.25 8.02 1bpyA1 ILE 293 HA -0.04 0.21 1.08 -0.75 4.18 4.68 1bpyA1 ILE 293 HB -0.08 -0.02 0.11 -0.04 1.89 1.86 1bpyA1 ILE 293 HG12 -0.11 -0.03 -0.06 -0.04 1.49 1.26 1bpyA1 ILE 293 HG13 -0.12 -0.03 -0.12 -0.04 1.21 0.90 1bpyA1 ILE 293 HG23 -0.05 -0.02 -0.40 -0.04 0.93 0.42 1bpyA1 ILE 293 HD13 -0.18 0.03 -0.14 -0.04 0.88 0.55 1bpyA1 ASN 294 H -0.02 0.42 0.21 -0.55 8.53 8.59 1bpyA1 ASN 294 HA -0.07 0.22 0.74 -0.75 4.76 4.89 1bpyA1 ASN 294 HB2 -0.09 -0.07 0.20 -0.04 2.88 2.87 1bpyA1 ASN 294 HB3 -0.02 0.13 -0.10 -0.04 2.79 2.76 1bpyA1 ASN 294 HD21 0.16 0.02 -0.03 -0.04 7.03 7.13 1bpyA1 ASN 294 HD22 0.07 0.07 -0.04 -0.04 7.74 7.79 1bpyA1 GLU 295 H -0.38 0.15 0.12 -0.55 8.60 7.95 1bpyA1 GLU 295 HA -0.14 0.29 0.51 -0.75 4.29 4.20 1bpyA1 GLU 295 HB2 -0.40 0.03 0.05 -0.04 2.09 1.73 1bpyA1 GLU 295 HB3 -0.83 0.02 0.04 -0.04 1.99 1.18 1bpyA1 GLU 295 HG2 -1.73 -0.02 -0.10 -0.04 2.34 0.44 1bpyA1 GLU 295 HG3 -0.82 0.03 -0.05 -0.04 2.34 1.46 1bpyA1 TYR 296 H -0.15 -0.06 -0.21 -0.55 8.29 7.32 1bpyA1 TYR 296 HA -0.02 0.19 0.79 -0.75 4.56 4.77 1bpyA1 TYR 296 HB2 -0.04 -0.01 0.06 -0.04 3.06 3.03 1bpyA1 TYR 296 HB3 -0.03 0.02 -0.04 -0.04 2.98 2.89 1bpyA1 TYR 296 HD2 -0.04 0.02 -0.00 -0.04 7.15 7.09 1bpyA1 TYR 296 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 1bpyA1 THR 297 H 0.09 0.04 0.00 -0.55 8.28 7.87 1bpyA1 THR 297 HA 0.04 0.19 0.71 -0.75 4.39 4.58 1bpyA1 THR 297 HB 0.01 0.15 -0.03 -0.04 4.32 4.40 1bpyA1 THR 297 HG23 0.04 -0.02 -0.25 -0.04 1.22 0.96 1bpyA1 ILE 298 H -0.05 0.24 0.21 -0.55 8.25 8.10 1bpyA1 ILE 298 HA -0.05 0.26 1.24 -0.75 4.18 4.87 1bpyA1 ILE 298 HB -0.13 -0.03 0.00 -0.04 1.89 1.68 1bpyA1 ILE 298 HG12 -0.20 -0.02 -0.36 -0.04 1.49 0.86 1bpyA1 ILE 298 HG13 -0.02 0.00 -0.08 -0.04 1.21 1.07 1bpyA1 ILE 298 HG23 -0.28 -0.01 -0.02 -0.04 0.93 0.58 1bpyA1 ILE 298 HD13 -0.51 0.01 -0.15 -0.04 0.88 0.19 1bpyA1 ARG 299 H 0.01 0.75 0.33 -0.55 8.46 9.00 1bpyA1 ARG 299 HA -0.01 0.20 0.96 -0.75 4.34 4.73 1bpyA1 ARG 299 HB2 -0.01 -0.12 -0.05 -0.04 1.90 1.69 1bpyA1 ARG 299 HB3 -0.01 0.39 0.01 -0.04 1.80 2.15 1bpyA1 ARG 299 HG2 -0.01 -0.04 -0.30 -0.04 1.67 1.27 1bpyA1 ARG 299 HG3 -0.01 -0.21 -0.74 -0.04 1.67 0.67 1bpyA1 ARG 299 HD2 -0.01 0.16 -0.14 -0.04 3.22 3.19 1bpyA1 ARG 299 HD3 -0.00 -0.14 -0.14 -0.04 3.22 2.89 1bpyA1 PRO 300 HA -0.28 0.19 0.55 -0.51 4.44 4.39 1bpyA1 PRO 300 HB2 -0.12 -0.05 -0.09 -0.04 2.28 1.98 1bpyA1 PRO 300 HB3 -0.14 0.04 0.10 -0.04 2.02 1.98 1bpyA1 PRO 300 HG2 -0.04 -0.21 0.13 -0.04 2.03 1.86 1bpyA1 PRO 300 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 1bpyA1 PRO 300 HD2 -0.02 0.39 -0.02 -0.04 3.68 4.00 1bpyA1 PRO 300 HD3 0.00 0.09 0.13 -0.04 3.65 3.84 1bpyA1 LEU 301 H -0.27 1.40 0.30 -0.55 8.37 9.24 1bpyA1 LEU 301 HA -0.09 0.09 0.75 -0.75 4.35 4.35 1bpyA1 LEU 301 HB2 -0.05 -0.04 -0.28 -0.04 1.64 1.23 1bpyA1 LEU 301 HB3 -0.07 0.05 -0.30 -0.04 1.64 1.29 1bpyA1 LEU 301 HG -0.07 0.08 -0.92 -0.04 1.64 0.68 1bpyA1 LEU 301 HD13 -0.04 -0.02 -0.55 -0.04 0.93 0.27 1bpyA1 LEU 301 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.68 1bpyA1 GLY 302 H -0.09 0.08 -0.05 -0.55 8.43 7.82 1bpyA1 GLY 302 HA2 -0.10 0.42 1.03 -0.51 4.01 4.84 1bpyA1 GLY 302 HA3 -0.10 -0.09 0.41 -0.51 4.01 3.72 1bpyA1 VAL 303 H -0.06 0.17 0.15 -0.55 8.24 7.95 1bpyA1 VAL 303 HA -0.04 0.11 0.40 -0.75 4.13 3.84 1bpyA1 VAL 303 HB -0.03 0.05 0.05 -0.04 2.12 2.15 1bpyA1 VAL 303 HG13 -0.05 0.02 0.13 -0.04 0.97 1.03 1bpyA1 VAL 303 HG23 -0.04 -0.01 0.08 -0.04 0.95 0.93 1bpyA1 THR 304 H -0.04 0.06 -0.09 -0.55 8.28 7.66 1bpyA1 THR 304 HA -0.03 0.13 0.53 -0.75 4.39 4.26 1bpyA1 THR 304 HB -0.02 0.04 0.10 -0.04 4.32 4.39 1bpyA1 THR 304 HG23 -0.03 -0.00 0.03 -0.04 1.22 1.18 1bpyA1 GLY 305 H -0.04 0.35 -0.39 -0.55 8.43 7.80 1bpyA1 GLY 305 HA2 -0.04 0.15 0.21 -0.51 4.01 3.83 1bpyA1 GLY 305 HA3 -0.03 0.07 0.48 -0.51 4.01 4.02 1bpyA1 VAL 306 H -0.03 -0.06 -0.52 -0.55 8.24 7.08 1bpyA1 VAL 306 HA -0.02 0.16 0.76 -0.75 4.13 4.27 1bpyA1 VAL 306 HB -0.03 -0.09 0.02 -0.04 2.12 1.99 1bpyA1 VAL 306 HG13 -0.02 0.03 -0.14 -0.04 0.97 0.80 1bpyA1 VAL 306 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.83 1bpyA1 ALA 307 H -0.02 0.10 0.11 -0.55 8.40 8.03 1bpyA1 ALA 307 HA -0.04 0.19 0.72 -0.75 4.34 4.46 1bpyA1 ALA 307 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.33 1bpyA1 GLY 308 H -0.04 0.62 0.25 -0.55 8.43 8.71 1bpyA1 GLY 308 HA2 -0.02 0.13 0.88 -0.51 4.01 4.49 1bpyA1 GLY 308 HA3 -0.03 -0.01 0.37 -0.51 4.01 3.83 1bpyA1 GLU 309 H -0.02 0.05 0.15 -0.55 8.60 8.23 1bpyA1 GLU 309 HA -0.01 0.04 0.40 -0.75 4.29 3.96 1bpyA1 GLU 309 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 1bpyA1 GLU 309 HB3 -0.01 0.09 0.08 -0.04 1.99 2.11 1bpyA1 GLU 309 HG2 -0.01 -0.07 0.14 -0.04 2.34 2.35 1bpyA1 GLU 309 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1bpyA1 PRO 310 HA -0.03 0.31 0.63 -0.51 4.44 4.84 1bpyA1 PRO 310 HB2 -0.00 0.02 -0.06 -0.04 2.28 2.19 1bpyA1 PRO 310 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.99 1bpyA1 PRO 310 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 1bpyA1 PRO 310 HG3 -0.01 -0.01 0.04 -0.04 2.03 2.00 1bpyA1 PRO 310 HD2 -0.01 0.01 0.24 -0.04 3.68 3.87 1bpyA1 PRO 310 HD3 -0.01 0.19 0.11 -0.04 3.65 3.89 1bpyA1 LEU 311 H -0.09 0.39 0.34 -0.55 8.37 8.46 1bpyA1 LEU 311 HA 0.01 0.08 0.56 -0.75 4.35 4.24 1bpyA1 LEU 311 HB2 -0.46 -0.05 0.06 -0.04 1.64 1.15 1bpyA1 LEU 311 HB3 -0.08 0.04 0.05 -0.04 1.64 1.61 1bpyA1 LEU 311 HG 0.02 -0.03 0.01 -0.04 1.64 1.61 1bpyA1 LEU 311 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1bpyA1 LEU 311 HD23 -0.19 -0.01 -0.14 -0.04 0.89 0.51 1bpyA1 PRO 312 HA 0.06 0.08 0.53 -0.51 4.44 4.60 1bpyA1 PRO 312 HB2 0.07 -0.01 -0.02 -0.04 2.28 2.28 1bpyA1 PRO 312 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 1bpyA1 PRO 312 HG2 0.10 0.00 0.03 -0.04 2.03 2.12 1bpyA1 PRO 312 HG3 0.06 0.04 0.09 -0.04 2.03 2.18 1bpyA1 PRO 312 HD2 0.23 0.09 0.14 -0.04 3.68 4.09 1bpyA1 PRO 312 HD3 0.09 0.14 0.25 -0.04 3.65 4.08 1bpyA1 VAL 313 H 0.09 0.26 0.23 -0.55 8.24 8.27 1bpyA1 VAL 313 HA 0.12 0.12 0.80 -0.75 4.13 4.43 1bpyA1 VAL 313 HB 0.09 -0.07 -0.04 -0.04 2.12 2.06 1bpyA1 VAL 313 HG13 0.14 0.06 -0.29 -0.04 0.97 0.83 1bpyA1 VAL 313 HG23 0.11 0.01 0.07 -0.04 0.95 1.10 1bpyA1 ASP 314 H -0.06 0.09 0.15 -0.55 8.40 8.03 1bpyA1 ASP 314 HA 0.01 0.31 1.14 -0.75 4.63 5.34 1bpyA1 ASP 314 HB2 -0.04 -0.01 0.00 -0.04 2.71 2.62 1bpyA1 ASP 314 HB3 -0.07 -0.00 0.18 -0.04 2.70 2.77 1bpyA1 SER 315 H -0.33 0.33 0.16 -0.55 8.46 8.07 1bpyA1 SER 315 HA -1.74 0.17 0.46 -0.75 4.49 2.63 1bpyA1 SER 315 HB2 -0.28 0.05 0.17 -0.04 3.95 3.85 1bpyA1 SER 315 HB3 -0.31 0.33 -0.46 -0.04 3.93 3.45 1bpyA1 GLU 316 H 0.00 0.26 0.15 -0.55 8.60 8.46 1bpyA1 GLU 316 HA 0.19 0.17 0.41 -0.75 4.29 4.30 1bpyA1 GLU 316 HB2 0.52 -0.01 0.02 -0.04 2.09 2.57 1bpyA1 GLU 316 HB3 0.49 0.10 0.00 -0.04 1.99 2.55 1bpyA1 GLU 316 HG2 0.27 0.10 0.02 -0.04 2.34 2.70 1bpyA1 GLU 316 HG3 0.39 -0.07 0.05 -0.04 2.34 2.67 1bpyA1 LYS 317 H -0.06 0.04 -0.13 -0.55 8.42 7.72 1bpyA1 LYS 317 HA 0.29 0.12 0.36 -0.75 4.32 4.34 1bpyA1 LYS 317 HB2 -0.17 -0.03 0.03 -0.04 1.87 1.66 1bpyA1 LYS 317 HB3 -0.15 0.09 0.00 -0.04 1.79 1.68 1bpyA1 LYS 317 HG2 -0.48 0.09 0.02 -0.04 1.46 1.04 1bpyA1 LYS 317 HG3 -1.36 0.06 0.00 -0.04 1.46 0.12 1bpyA1 LYS 317 HD2 -0.78 0.13 0.01 -0.04 1.69 1.01 1bpyA1 LYS 317 HD3 -0.27 -0.15 0.06 -0.04 1.68 1.27 1bpyA1 LYS 317 HE2 -0.22 -0.02 0.10 -0.04 2.99 2.81 1bpyA1 LYS 317 HE3 -0.17 0.17 0.07 -0.04 2.99 3.01 1bpyA1 ASP 318 H -0.05 0.05 -0.30 -0.55 8.40 7.56 1bpyA1 ASP 318 HA -0.09 0.07 0.33 -0.75 4.63 4.19 1bpyA1 ASP 318 HB2 0.03 0.09 0.05 -0.04 2.71 2.84 1bpyA1 ASP 318 HB3 -0.01 0.17 0.09 -0.04 2.70 2.91 1bpyA1 ILE 319 H 0.14 0.31 -0.70 -0.55 8.25 7.45 1bpyA1 ILE 319 HA 0.20 0.08 0.51 -0.75 4.18 4.22 1bpyA1 ILE 319 HB -0.04 0.12 0.00 -0.04 1.89 1.93 1bpyA1 ILE 319 HG12 0.08 -0.03 -0.13 -0.04 1.49 1.37 1bpyA1 ILE 319 HG13 0.10 -0.01 0.02 -0.04 1.21 1.28 1bpyA1 ILE 319 HG23 -0.09 -0.00 -0.07 -0.04 0.93 0.73 1bpyA1 ILE 319 HD13 0.08 -0.02 -0.18 -0.04 0.88 0.71 1bpyA1 PHE 320 H 0.40 0.24 -0.07 -0.55 8.34 8.35 1bpyA1 PHE 320 HA 0.17 0.09 0.41 -0.75 4.62 4.54 1bpyA1 PHE 320 HB2 0.27 -0.07 0.09 -0.04 3.15 3.40 1bpyA1 PHE 320 HB3 0.33 0.41 -0.11 -0.04 3.06 3.64 1bpyA1 PHE 320 HD2 0.57 0.01 -0.16 -0.04 7.28 7.66 1bpyA1 PHE 320 HE2 0.40 -0.00 -0.09 -0.04 7.38 7.65 1bpyA1 PHE 320 HZ 0.17 0.12 -0.04 -0.04 7.32 7.53 1bpyA1 ASP 321 H 0.17 0.50 -0.12 -0.55 8.40 8.41 1bpyA1 ASP 321 HA 0.08 0.00 0.34 -0.75 4.63 4.30 1bpyA1 ASP 321 HB2 -0.11 0.03 0.13 -0.04 2.71 2.72 1bpyA1 ASP 321 HB3 -0.18 0.02 -0.04 -0.04 2.70 2.46 1bpyA1 TYR 322 H -0.16 0.41 -0.14 -0.55 8.29 7.84 1bpyA1 TYR 322 HA -0.13 -0.02 0.26 -0.75 4.56 3.91 1bpyA1 TYR 322 HB2 -0.42 0.10 0.01 -0.04 3.06 2.71 1bpyA1 TYR 322 HB3 -1.12 0.00 -0.08 -0.04 2.98 1.74 1bpyA1 TYR 322 HD2 -0.12 0.02 0.04 -0.04 7.15 7.05 1bpyA1 TYR 322 HE2 -0.01 -0.06 -0.04 -0.04 6.85 6.70 1bpyA1 ILE 323 H -0.02 0.28 -0.77 -0.55 8.25 7.19 1bpyA1 ILE 323 HA -0.07 0.42 1.58 -0.75 4.18 5.36 1bpyA1 ILE 323 HB -0.35 -0.02 0.06 -0.04 1.89 1.54 1bpyA1 ILE 323 HG12 -0.21 0.08 0.01 -0.04 1.49 1.33 1bpyA1 ILE 323 HG13 -0.10 0.11 -0.19 -0.04 1.21 0.99 1bpyA1 ILE 323 HG23 -0.37 0.00 -0.21 -0.04 0.93 0.31 1bpyA1 ILE 323 HD13 -0.68 -0.03 -0.11 -0.04 0.88 0.03 1bpyA1 GLN 324 H 0.10 0.61 -0.02 -0.55 8.47 8.62 1bpyA1 GLN 324 HA 0.18 -0.02 0.30 -0.75 4.36 4.06 1bpyA1 GLN 324 HB2 0.28 0.02 0.36 -0.04 2.15 2.76 1bpyA1 GLN 324 HB3 0.17 -0.11 0.11 -0.04 2.02 2.15 1bpyA1 GLN 324 HG2 0.08 0.23 -0.78 -0.04 2.40 1.88 1bpyA1 GLN 324 HG3 0.11 -0.08 -0.06 -0.04 2.39 2.32 1bpyA1 GLN 324 HE21 0.13 -0.07 -0.03 -0.04 6.97 6.96 1bpyA1 GLN 324 HE22 0.12 0.04 -0.03 -0.04 7.69 7.79 1bpyA1 TRP 325 H 0.40 0.52 -0.03 -0.55 7.97 8.31 1bpyA1 TRP 325 HA 0.11 0.13 0.95 -0.75 4.62 5.07 1bpyA1 TRP 325 HB2 0.29 0.03 -0.06 -0.04 3.23 3.45 1bpyA1 TRP 325 HB3 0.39 0.07 -0.17 -0.04 3.23 3.47 1bpyA1 TRP 325 HD1 0.12 0.42 -0.12 -0.04 7.22 7.59 1bpyA1 TRP 325 HE1 -0.73 -0.03 -0.03 -0.04 10.20 9.37 1bpyA1 TRP 325 HE3 0.42 -0.04 -0.09 -0.04 7.59 7.84 1bpyA1 TRP 325 HZ2 -0.37 -0.01 -0.05 -0.04 7.44 6.97 1bpyA1 TRP 325 HZ3 -0.19 -0.02 -0.07 -0.04 7.13 6.81 1bpyA1 TRP 325 HH2 -0.18 -0.01 -0.19 -0.04 7.19 6.76 1bpyA1 LYS 326 H 0.07 0.15 0.06 -0.55 8.42 8.15 1bpyA1 LYS 326 HA 0.05 -0.01 0.32 -0.75 4.32 3.93 1bpyA1 LYS 326 HB2 -0.06 0.03 -0.02 -0.04 1.87 1.78 1bpyA1 LYS 326 HB3 -0.03 0.02 0.06 -0.04 1.79 1.80 1bpyA1 LYS 326 HG2 -0.20 -0.02 0.06 -0.04 1.46 1.26 1bpyA1 LYS 326 HG3 -0.19 0.00 -0.32 -0.04 1.46 0.91 1bpyA1 LYS 326 HD2 -0.12 -0.01 -0.03 -0.04 1.69 1.49 1bpyA1 LYS 326 HD3 -0.24 0.02 -0.04 -0.04 1.68 1.38 1bpyA1 LYS 326 HE2 -0.20 -0.02 -0.16 -0.04 2.99 2.57 1bpyA1 LYS 326 HE3 -0.13 0.05 -0.13 -0.04 2.99 2.73 1bpyA1 TYR 327 H 0.03 0.07 0.12 -0.55 8.29 7.96 1bpyA1 TYR 327 HA -0.98 0.09 0.45 -0.75 4.56 3.37 1bpyA1 TYR 327 HB2 -0.17 -0.02 0.08 -0.04 3.06 2.91 1bpyA1 TYR 327 HB3 -0.17 -0.01 0.08 -0.04 2.98 2.83 1bpyA1 TYR 327 HD2 -0.15 0.01 -0.16 -0.04 7.15 6.81 1bpyA1 TYR 327 HE2 0.16 -0.04 -0.16 -0.04 6.85 6.78 1bpyA1 ARG 328 H -1.71 0.20 0.11 -0.55 8.46 6.51 1bpyA1 ARG 328 HA -0.39 0.08 0.79 -0.75 4.34 4.07 1bpyA1 ARG 328 HB2 -0.19 -0.01 0.08 -0.04 1.90 1.74 1bpyA1 ARG 328 HB3 -0.22 0.09 -0.05 -0.04 1.80 1.57 1bpyA1 ARG 328 HG2 -0.22 -0.01 -0.09 -0.04 1.67 1.31 1bpyA1 ARG 328 HG3 -0.31 0.07 -0.43 -0.04 1.67 0.97 1bpyA1 ARG 328 HD2 -0.45 -0.02 -0.07 -0.04 3.22 2.63 1bpyA1 ARG 328 HD3 0.05 -0.01 -0.05 -0.04 3.22 3.17 1bpyA1 GLU 329 H -0.32 0.15 0.04 -0.55 8.60 7.93 1bpyA1 GLU 329 HA -0.40 0.10 0.42 -0.75 4.29 3.65 1bpyA1 GLU 329 HB2 -0.11 -0.03 0.04 -0.04 2.09 1.95 1bpyA1 GLU 329 HB3 -0.04 0.04 0.12 -0.04 1.99 2.07 1bpyA1 GLU 329 HG2 0.19 -0.04 -0.09 -0.04 2.34 2.36 1bpyA1 GLU 329 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1bpyA1 PRO 330 HA -0.20 0.15 0.35 -0.51 4.44 4.22 1bpyA1 PRO 330 HB2 -0.09 0.17 0.05 -0.04 2.28 2.37 1bpyA1 PRO 330 HB3 -0.09 0.04 -0.13 -0.04 2.02 1.81 1bpyA1 PRO 330 HG2 0.00 0.07 0.06 -0.04 2.03 2.12 1bpyA1 PRO 330 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 1bpyA1 PRO 330 HD2 -0.03 0.09 0.18 -0.04 3.68 3.88 1bpyA1 PRO 330 HD3 -0.02 0.10 0.20 -0.04 3.65 3.89 1bpyA1 LYS 331 H -0.11 0.10 -0.19 -0.55 8.42 7.67 1bpyA1 LYS 331 HA -0.11 0.27 0.33 -0.75 4.32 4.06 1bpyA1 LYS 331 HB2 -0.08 0.04 0.04 -0.04 1.87 1.82 1bpyA1 LYS 331 HB3 -0.09 0.04 0.02 -0.04 1.79 1.72 1bpyA1 LYS 331 HG2 -0.08 -0.07 -0.04 -0.04 1.46 1.22 1bpyA1 LYS 331 HG3 -0.10 0.02 -0.17 -0.04 1.46 1.16 1bpyA1 LYS 331 HD2 -0.07 0.04 -0.08 -0.04 1.69 1.54 1bpyA1 LYS 331 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.57 1bpyA1 LYS 331 HE2 -0.07 -0.00 -0.05 -0.04 2.99 2.82 1bpyA1 LYS 331 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 1bpyA1 ASP 332 H -0.17 0.39 -0.65 -0.55 8.40 7.43 1bpyA1 ASP 332 HA -0.11 0.16 0.83 -0.75 4.63 4.75 1bpyA1 ASP 332 HB2 -0.18 0.02 0.04 -0.04 2.71 2.55 1bpyA1 ASP 332 HB3 -0.12 -0.01 0.12 -0.04 2.70 2.65 1bpyA1 ARG 333 H -0.22 0.74 -0.26 -0.55 8.46 8.16 1bpyA1 ARG 333 HA -0.37 0.22 1.43 -0.75 4.34 4.87 1bpyA1 ARG 333 HB2 -0.46 0.19 0.23 -0.04 1.90 1.82 1bpyA1 ARG 333 HB3 -1.56 -0.09 0.15 -0.04 1.80 0.26 1bpyA1 ARG 333 HG2 -0.56 -0.06 -0.69 -0.04 1.67 0.31 1bpyA1 ARG 333 HG3 -0.38 -0.03 -0.14 -0.04 1.67 1.07 1bpyA1 ARG 333 HD2 -1.75 -0.05 -0.12 -0.04 3.22 1.25 1bpyA1 ARG 333 HD3 -0.27 0.09 -0.19 -0.04 3.22 2.81 1bpyA1 SER 334 H -0.08 0.29 -0.16 -0.55 8.46 7.96 1bpyA1 SER 334 HA -0.02 -0.02 0.35 -0.75 4.49 4.04 1bpyA1 SER 334 HB2 -0.01 0.04 -0.07 -0.04 3.95 3.87 1bpyA1 SER 334 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 1bpyA1 GLU 335 H 0.08 0.14 -0.77 -0.55 8.60 7.50 1bpyA1 GLU 335 HA 0.17 -0.12 0.09 -0.75 4.29 3.67 1bpyA1 GLU 335 HB2 0.05 0.24 -0.11 -0.04 2.09 2.23 1bpyA1 GLU 335 HB3 0.05 0.02 -0.43 -0.04 1.99 1.59 1bpyA1 GLU 335 HG2 0.04 0.02 -0.38 -0.04 2.34 1.97 1bpyA1 GLU 335 HG3 0.05 0.04 -0.12 -0.04 2.34 2.27