============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 11 1.000 14.843 -32.574 -2.721 -99.200 -91.000 TYR 16 0.840 9.570 -30.879 4.177 -99.200 -91.000 TRP 19 1.040 11.557 -35.679 8.890 -99.200 -91.000 TRP6 19 1.020 12.445 -33.619 8.099 -99.200 -91.000 TYR 23 0.840 5.191 -33.113 15.762 -99.200 -91.000 TYR 33 0.840 4.743 -30.394 1.730 -99.200 -91.000 PHE 52 1.000 4.802 -26.290 6.626 -99.200 -91.000 PHE 70 1.000 14.580 -17.513 9.938 -99.200 -91.000 PHE 72 1.000 12.385 -23.185 9.023 -99.200 -91.000 TYR 104 0.840 24.882 -31.857 -20.009 -99.200 -91.000 TRP 111 1.040 31.268 -41.524 -23.321 -99.200 -91.000 TRP6 111 1.020 31.052 -40.225 -21.352 -99.200 -91.000 PHE 143 1.000 18.397 -21.687 -9.817 -99.200 -91.000 PHE 145 1.000 24.427 -30.500 -15.057 -99.200 -91.000 TYR 148 0.840 29.665 -28.499 -10.953 -99.200 -91.000 TRP 156 1.040 26.246 -23.610 -18.771 -99.200 -91.000 TRP6 156 1.020 25.308 -25.324 -20.092 -99.200 -91.000 TRP 168 1.040 18.495 -27.222 -21.763 -99.200 -91.000 TRP6 168 1.020 19.905 -27.769 -19.966 -99.200 -91.000 PHE 183 1.000 15.160 -40.113 -24.645 -99.200 -91.000 TYR 193 0.840 20.444 -32.100 -15.811 -99.200 -91.000 TYR 196 0.840 23.135 -40.527 -3.689 -99.200 -91.000 TYR 198 0.840 13.460 -39.081 -8.560 -99.200 -91.000 TYR 206 0.840 27.175 -43.146 -7.900 -99.200 -91.000 PHE 224 1.000 24.540 -36.067 -2.019 -99.200 -91.000 TRP 233 1.040 25.295 -22.728 6.213 -99.200 -91.000 TRP6 233 1.020 23.373 -22.959 4.853 -99.200 -91.000 PHE 237 1.000 20.014 -19.570 8.322 -99.200 -91.000 TRP 250 1.040 27.563 -34.530 -5.629 -99.200 -91.000 TRP6 250 1.020 29.031 -35.953 -6.799 -99.200 -91.000 PHE 257 1.000 16.827 -22.440 1.292 -99.200 -91.000 HIS 261 0.900 3.521 -14.428 6.385 -99.200 -91.000 PHE 276 1.000 6.626 -31.591 10.927 -99.200 -91.000 PHE 277 1.000 9.198 -27.817 9.283 -99.200 -91.000 TRP 279 1.040 9.609 -35.387 16.511 -99.200 -91.000 TRP6 279 1.020 9.310 -36.213 14.312 -99.200 -91.000 TYR 281 0.840 16.102 -28.400 11.643 -99.200 -91.000 TYR 293 0.840 14.561 -36.611 0.711 -99.200 -91.000 TRP 308 1.040 13.868 -21.452 13.610 -99.200 -91.000 TRP6 308 1.020 13.661 -23.706 14.316 -99.200 -91.000 TYR 321 0.840 13.265 -22.805 19.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oibA1 GLU 1 HA -0.04 0.12 0.20 -0.75 4.29 3.82 1oibA1 GLU 1 HB2 -0.03 -0.00 0.07 -0.04 2.09 2.09 1oibA1 GLU 1 HB3 -0.02 -0.08 0.10 -0.04 1.99 1.95 1oibA1 GLU 1 HG2 -0.03 0.12 -0.07 -0.04 2.34 2.32 1oibA1 GLU 1 HG3 -0.03 -0.03 -0.00 -0.04 2.34 2.25 1oibA1 ALA 2 H -0.04 0.11 0.11 -0.55 8.40 8.04 1oibA1 ALA 2 HA -0.01 0.09 0.71 -0.75 4.34 4.38 1oibA1 ALA 2 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 1oibA1 SER 3 H -0.01 0.22 0.06 -0.55 8.46 8.19 1oibA1 SER 3 HA -0.02 0.18 0.97 -0.75 4.49 4.87 1oibA1 SER 3 HB2 -0.01 0.07 -0.04 -0.04 3.95 3.92 1oibA1 SER 3 HB3 -0.01 -0.05 0.15 -0.04 3.93 3.98 1oibA1 LEU 4 H -0.03 0.77 0.24 -0.55 8.37 8.81 1oibA1 LEU 4 HA 0.03 0.11 0.81 -0.75 4.35 4.55 1oibA1 LEU 4 HB2 -0.06 0.09 -0.03 -0.04 1.64 1.60 1oibA1 LEU 4 HB3 0.06 -0.07 -0.08 -0.04 1.64 1.52 1oibA1 LEU 4 HG 0.12 -0.04 -0.09 -0.04 1.64 1.58 1oibA1 LEU 4 HD13 0.02 0.02 -0.20 -0.04 0.93 0.73 1oibA1 LEU 4 HD23 -0.10 0.01 -0.29 -0.04 0.89 0.47 1oibA1 THR 5 H 0.05 0.21 0.17 -0.55 8.28 8.16 1oibA1 THR 5 HA -0.01 0.14 0.64 -0.75 4.39 4.41 1oibA1 THR 5 HB -0.02 0.04 0.14 -0.04 4.32 4.44 1oibA1 THR 5 HG23 -0.02 0.00 -0.19 -0.04 1.22 0.98 1oibA1 GLY 6 H -0.13 0.74 0.25 -0.55 8.43 8.75 1oibA1 GLY 6 HA2 -0.76 0.17 0.94 -0.51 4.01 3.85 1oibA1 GLY 6 HA3 -1.51 0.02 0.33 -0.51 4.01 2.34 1oibA1 ALA 7 H -0.35 0.46 0.25 -0.55 8.40 8.22 1oibA1 ALA 7 HA -0.46 0.08 0.77 -0.75 4.34 3.99 1oibA1 ALA 7 HB3 -0.14 0.04 -0.04 -0.04 1.41 1.22 1oibA1 GLY 8 H -0.24 0.44 0.32 -0.55 8.43 8.41 1oibA1 GLY 8 HA2 0.04 0.08 0.29 -0.51 4.01 3.90 1oibA1 GLY 8 HA3 0.15 0.14 1.03 -0.51 4.01 4.82 1oibA1 ALA 9 H 0.23 0.54 0.03 -0.55 8.40 8.66 1oibA1 ALA 9 HA 0.16 -0.23 0.36 -0.75 4.34 3.88 1oibA1 ALA 9 HB3 0.23 -0.01 -0.03 -0.04 1.41 1.56 1oibA1 THR 10 H 0.16 0.01 0.21 -0.55 8.28 8.12 1oibA1 THR 10 HA 0.19 0.21 0.55 -0.75 4.39 4.59 1oibA1 THR 10 HB 0.13 0.11 0.08 -0.04 4.32 4.60 1oibA1 THR 10 HG23 0.09 0.01 -0.08 -0.04 1.22 1.19 1oibA1 PHE 11 H 0.28 -0.08 -0.05 -0.55 8.34 7.95 1oibA1 PHE 11 HA 0.10 0.06 0.31 -0.75 4.62 4.33 1oibA1 PHE 11 HB2 0.07 -0.09 0.08 -0.04 3.15 3.17 1oibA1 PHE 11 HB3 0.05 -0.02 0.01 -0.04 3.06 3.06 1oibA1 PHE 11 HD2 0.06 -0.02 -0.08 -0.04 7.28 7.19 1oibA1 PHE 11 HE2 0.03 0.02 -0.17 -0.04 7.38 7.22 1oibA1 PHE 11 HZ 0.12 0.02 -0.17 -0.04 7.32 7.24 1oibA1 PRO 12 HA -0.76 0.20 0.74 -0.51 4.44 4.11 1oibA1 PRO 12 HB2 -1.66 0.02 0.03 -0.04 2.28 0.63 1oibA1 PRO 12 HB3 -0.78 0.02 -0.07 -0.04 2.02 1.15 1oibA1 PRO 12 HG2 -0.54 0.14 -0.33 -0.04 2.03 1.25 1oibA1 PRO 12 HG3 -0.21 0.03 -0.16 -0.04 2.03 1.65 1oibA1 PRO 12 HD2 0.12 0.08 -0.51 -0.04 3.68 3.33 1oibA1 PRO 12 HD3 0.27 0.01 -0.11 -0.04 3.65 3.77 1oibA1 ALA 13 H -0.05 0.51 -0.49 -0.55 8.40 7.82 1oibA1 ALA 13 HA -0.12 0.03 0.33 -0.75 4.34 3.83 1oibA1 ALA 13 HB3 0.22 0.02 0.07 -0.04 1.41 1.68 1oibA1 PRO 14 HA -0.02 0.12 0.47 -0.51 4.44 4.51 1oibA1 PRO 14 HB2 0.00 0.09 -0.04 -0.04 2.28 2.29 1oibA1 PRO 14 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 1oibA1 PRO 14 HG2 0.05 -0.03 0.02 -0.04 2.03 2.03 1oibA1 PRO 14 HG3 0.05 0.07 0.05 -0.04 2.03 2.16 1oibA1 PRO 14 HD2 -0.08 0.06 -0.15 -0.04 3.68 3.47 1oibA1 PRO 14 HD3 0.02 0.13 0.07 -0.04 3.65 3.83 1oibA1 VAL 15 H -0.45 0.15 -0.28 -0.55 8.24 7.10 1oibA1 VAL 15 HA -0.35 0.19 0.68 -0.75 4.13 3.89 1oibA1 VAL 15 HB -1.00 0.04 0.04 -0.04 2.12 1.16 1oibA1 VAL 15 HG13 -1.30 0.00 -0.07 -0.04 0.97 -0.43 1oibA1 VAL 15 HG23 -1.18 0.02 -0.08 -0.04 0.95 -0.34 1oibA1 TYR 16 H -0.50 0.57 -0.11 -0.55 8.29 7.70 1oibA1 TYR 16 HA -0.08 0.04 0.32 -0.75 4.56 4.08 1oibA1 TYR 16 HB2 -0.46 0.09 0.02 -0.04 3.06 2.66 1oibA1 TYR 16 HB3 -0.13 -0.01 -0.13 -0.04 2.98 2.66 1oibA1 TYR 16 HD2 -0.70 -0.02 -0.21 -0.04 7.15 6.17 1oibA1 TYR 16 HE2 0.09 -0.02 -0.17 -0.04 6.85 6.71 1oibA1 ALA 17 H -0.01 0.42 -0.35 -0.55 8.40 7.92 1oibA1 ALA 17 HA 0.14 0.05 0.39 -0.75 4.34 4.17 1oibA1 ALA 17 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 1oibA1 LYS 18 H -0.01 0.21 -0.50 -0.55 8.42 7.57 1oibA1 LYS 18 HA 0.11 0.04 0.51 -0.75 4.32 4.23 1oibA1 LYS 18 HB2 0.00 0.10 0.17 -0.04 1.87 2.10 1oibA1 LYS 18 HB3 -0.09 0.05 0.25 -0.04 1.79 1.96 1oibA1 LYS 18 HG2 0.06 0.04 -0.04 -0.04 1.46 1.47 1oibA1 LYS 18 HG3 0.20 -0.05 -0.17 -0.04 1.46 1.40 1oibA1 LYS 18 HD2 0.11 -0.03 -0.01 -0.04 1.69 1.72 1oibA1 LYS 18 HD3 0.09 -0.03 0.04 -0.04 1.68 1.75 1oibA1 LYS 18 HE2 0.05 -0.02 0.00 -0.04 2.99 2.98 1oibA1 LYS 18 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 1oibA1 TRP 19 H 0.15 0.84 0.04 -0.55 7.97 8.45 1oibA1 TRP 19 HA 0.43 -0.03 0.21 -0.75 4.62 4.48 1oibA1 TRP 19 HB2 0.22 0.06 0.09 -0.04 3.23 3.56 1oibA1 TRP 19 HB3 0.23 -0.02 -0.10 -0.04 3.23 3.29 1oibA1 TRP 19 HD1 0.10 -0.05 0.01 -0.04 7.22 7.23 1oibA1 TRP 19 HE1 -0.05 0.45 0.03 -0.04 10.20 10.59 1oibA1 TRP 19 HE3 -0.18 0.01 -0.13 -0.04 7.59 7.25 1oibA1 TRP 19 HZ2 -0.01 0.03 -0.17 -0.04 7.44 7.24 1oibA1 TRP 19 HZ3 0.28 -0.04 -0.15 -0.04 7.13 7.18 1oibA1 TRP 19 HH2 0.14 0.04 -0.25 -0.04 7.19 7.08 1oibA1 ALA 20 H 0.43 0.52 -0.45 -0.55 8.40 8.35 1oibA1 ALA 20 HA 0.24 -0.02 0.42 -0.75 4.34 4.23 1oibA1 ALA 20 HB3 0.09 0.01 0.10 -0.04 1.41 1.56 1oibA1 ASP 21 H 0.17 0.55 -0.07 -0.55 8.40 8.50 1oibA1 ASP 21 HA 0.06 -0.01 0.41 -0.75 4.63 4.34 1oibA1 ASP 21 HB2 0.10 0.12 0.23 -0.04 2.71 3.12 1oibA1 ASP 21 HB3 0.14 0.08 0.22 -0.04 2.70 3.11 1oibA1 THR 22 H 0.25 0.51 -0.18 -0.55 8.28 8.31 1oibA1 THR 22 HA 0.16 0.01 0.47 -0.75 4.39 4.27 1oibA1 THR 22 HB 0.71 0.11 0.02 -0.04 4.32 5.13 1oibA1 THR 22 HG23 0.51 -0.02 -0.04 -0.04 1.22 1.63 1oibA1 TYR 23 H 0.01 0.45 -0.25 -0.55 8.29 7.95 1oibA1 TYR 23 HA -1.04 0.01 0.42 -0.75 4.56 3.20 1oibA1 TYR 23 HB2 -1.24 0.05 0.10 -0.04 3.06 1.93 1oibA1 TYR 23 HB3 -0.34 0.10 0.15 -0.04 2.98 2.86 1oibA1 TYR 23 HD2 -1.37 0.02 -0.11 -0.04 7.15 5.65 1oibA1 TYR 23 HE2 -0.22 -0.00 -0.09 -0.04 6.85 6.49 1oibA1 GLN 24 H -0.06 0.47 -0.16 -0.55 8.47 8.17 1oibA1 GLN 24 HA -0.23 -0.02 0.76 -0.75 4.36 4.12 1oibA1 GLN 24 HB2 -0.06 0.10 0.17 -0.04 2.15 2.32 1oibA1 GLN 24 HB3 -0.03 0.09 0.17 -0.04 2.02 2.20 1oibA1 GLN 24 HG2 -0.06 -0.01 -0.18 -0.04 2.40 2.11 1oibA1 GLN 24 HG3 -0.08 -0.09 -0.05 -0.04 2.39 2.13 1oibA1 GLN 24 HE21 -0.01 -0.06 -0.04 -0.04 6.97 6.82 1oibA1 GLN 24 HE22 -0.01 0.04 0.01 -0.04 7.69 7.70 1oibA1 LYS 25 H -0.04 0.40 -0.03 -0.55 8.42 8.19 1oibA1 LYS 25 HA -0.02 0.00 0.34 -0.75 4.32 3.88 1oibA1 LYS 25 HB2 0.03 0.12 0.19 -0.04 1.87 2.17 1oibA1 LYS 25 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 1oibA1 LYS 25 HG2 0.03 -0.04 0.07 -0.04 1.46 1.48 1oibA1 LYS 25 HG3 0.05 0.17 0.13 -0.04 1.46 1.77 1oibA1 LYS 25 HD2 0.11 0.02 0.07 -0.04 1.69 1.86 1oibA1 LYS 25 HD3 0.06 -0.02 0.02 -0.04 1.68 1.70 1oibA1 LYS 25 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1oibA1 LYS 25 HE3 0.09 -0.01 -0.08 -0.04 2.99 2.96 1oibA1 GLU 26 H -0.11 0.27 -0.37 -0.55 8.60 7.84 1oibA1 GLU 26 HA -0.06 0.07 0.41 -0.75 4.29 3.95 1oibA1 GLU 26 HB2 -0.26 0.07 0.07 -0.04 2.09 1.93 1oibA1 GLU 26 HB3 -0.04 -0.05 0.04 -0.04 1.99 1.89 1oibA1 GLU 26 HG2 0.08 -0.05 -0.02 -0.04 2.34 2.31 1oibA1 GLU 26 HG3 0.09 0.24 0.12 -0.04 2.34 2.76 1oibA1 THR 27 H -0.36 0.18 -0.05 -0.55 8.28 7.50 1oibA1 THR 27 HA -0.23 0.25 1.18 -0.75 4.39 4.84 1oibA1 THR 27 HB -0.41 -0.05 0.11 -0.04 4.32 3.93 1oibA1 THR 27 HG23 -0.79 -0.01 -0.10 -0.04 1.22 0.28 1oibA1 GLY 28 H -0.21 0.53 0.35 -0.55 8.43 8.55 1oibA1 GLY 28 HA2 -0.10 0.00 0.38 -0.51 4.01 3.79 1oibA1 GLY 28 HA3 -0.10 0.09 0.62 -0.51 4.01 4.11 1oibA1 ASN 29 H -0.27 -0.02 -0.24 -0.55 8.53 7.46 1oibA1 ASN 29 HA -0.07 0.15 0.74 -0.75 4.76 4.83 1oibA1 ASN 29 HB2 -0.27 -0.02 -0.02 -0.04 2.88 2.52 1oibA1 ASN 29 HB3 0.05 -0.03 -0.08 -0.04 2.79 2.69 1oibA1 ASN 29 HD21 -0.05 0.02 -0.00 -0.04 7.03 6.96 1oibA1 ASN 29 HD22 -0.14 -0.02 -0.02 -0.04 7.74 7.51 1oibA1 LYS 30 H -0.04 0.62 0.22 -0.55 8.42 8.66 1oibA1 LYS 30 HA -0.06 0.18 0.97 -0.75 4.32 4.65 1oibA1 LYS 30 HB2 -0.03 -0.04 -0.08 -0.04 1.87 1.67 1oibA1 LYS 30 HB3 -0.03 0.03 -0.05 -0.04 1.79 1.69 1oibA1 LYS 30 HG2 -0.04 0.06 -0.10 -0.04 1.46 1.34 1oibA1 LYS 30 HG3 -0.03 -0.05 0.04 -0.04 1.46 1.39 1oibA1 LYS 30 HD2 -0.02 -0.06 -0.08 -0.04 1.69 1.49 1oibA1 LYS 30 HD3 -0.03 0.02 -0.18 -0.04 1.68 1.45 1oibA1 LYS 30 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.85 1oibA1 LYS 30 HE3 -0.03 0.14 -0.05 -0.04 2.99 3.01 1oibA1 VAL 31 H -0.15 0.22 0.01 -0.55 8.24 7.77 1oibA1 VAL 31 HA -0.11 0.15 0.85 -0.75 4.13 4.26 1oibA1 VAL 31 HB -0.58 -0.02 0.08 -0.04 2.12 1.56 1oibA1 VAL 31 HG13 -0.03 -0.03 -0.36 -0.04 0.97 0.51 1oibA1 VAL 31 HG23 -1.14 -0.01 -0.15 -0.04 0.95 -0.40 1oibA1 ASN 32 H 0.00 0.60 0.11 -0.55 8.53 8.70 1oibA1 ASN 32 HA 0.05 0.10 0.65 -0.75 4.76 4.81 1oibA1 ASN 32 HB2 0.00 0.06 0.07 -0.04 2.88 2.97 1oibA1 ASN 32 HB3 -0.00 0.02 0.26 -0.04 2.79 3.03 1oibA1 ASN 32 HD21 -0.04 -0.01 -0.24 -0.04 7.03 6.70 1oibA1 ASN 32 HD22 -0.04 -0.13 -0.32 -0.04 7.74 7.21 1oibA1 TYR 33 H 0.15 0.24 0.09 -0.55 8.29 8.23 1oibA1 TYR 33 HA 0.02 0.14 0.75 -0.75 4.56 4.71 1oibA1 TYR 33 HB2 0.20 0.07 -0.32 -0.04 3.06 2.96 1oibA1 TYR 33 HB3 0.13 0.00 -0.05 -0.04 2.98 3.03 1oibA1 TYR 33 HD2 0.18 0.01 -0.25 -0.04 7.15 7.05 1oibA1 TYR 33 HE2 0.26 0.01 -0.30 -0.04 6.85 6.77 1oibA1 GLN 34 H -0.45 0.54 0.09 -0.55 8.47 8.11 1oibA1 GLN 34 HA -0.13 0.18 0.81 -0.75 4.36 4.47 1oibA1 GLN 34 HB2 -0.21 0.20 0.29 -0.04 2.15 2.39 1oibA1 GLN 34 HB3 -0.18 -0.13 0.08 -0.04 2.02 1.75 1oibA1 GLN 34 HG2 -0.07 -0.01 -0.03 -0.04 2.40 2.24 1oibA1 GLN 34 HG3 -0.07 0.03 -0.01 -0.04 2.39 2.30 1oibA1 GLN 34 HE21 -0.07 0.05 -0.08 -0.04 6.97 6.83 1oibA1 GLN 34 HE22 -0.09 -0.07 -0.05 -0.04 7.69 7.44 1oibA1 GLY 35 H -0.07 0.29 0.07 -0.55 8.43 8.17 1oibA1 GLY 35 HA2 -0.10 0.11 0.41 -0.51 4.01 3.92 1oibA1 GLY 35 HA3 0.06 0.02 0.33 -0.51 4.01 3.91 1oibA1 ILE 36 H -0.10 0.27 0.34 -0.55 8.25 8.21 1oibA1 ILE 36 HA -0.01 0.28 1.02 -0.75 4.18 4.72 1oibA1 ILE 36 HB -0.02 -0.02 0.06 -0.04 1.89 1.88 1oibA1 ILE 36 HG12 -0.10 -0.10 0.15 -0.04 1.49 1.40 1oibA1 ILE 36 HG13 -0.02 0.05 -0.21 -0.04 1.21 0.99 1oibA1 ILE 36 HG23 -0.07 0.02 -0.23 -0.04 0.93 0.60 1oibA1 ILE 36 HD13 -0.04 0.03 -0.20 -0.04 0.88 0.63 1oibA1 GLY 37 H 0.04 0.87 0.07 -0.55 8.43 8.86 1oibA1 GLY 37 HA2 0.08 -0.15 0.37 -0.51 4.01 3.80 1oibA1 GLY 37 HA3 0.05 0.27 0.90 -0.51 4.01 4.71 1oibA1 SER 38 H 0.09 0.11 0.20 -0.55 8.46 8.31 1oibA1 SER 38 HA 0.11 0.24 0.57 -0.75 4.49 4.66 1oibA1 SER 38 HB2 0.09 0.06 0.23 -0.04 3.95 4.28 1oibA1 SER 38 HB3 0.10 0.12 0.19 -0.04 3.93 4.30 1oibA1 SER 39 H 0.05 0.09 -0.16 -0.55 8.46 7.89 1oibA1 SER 39 HA 0.03 0.11 0.41 -0.75 4.49 4.29 1oibA1 SER 39 HB2 0.02 0.02 0.08 -0.04 3.95 4.03 1oibA1 SER 39 HB3 0.02 0.10 0.03 -0.04 3.93 4.04 1oibA1 GLY 40 H 0.02 0.17 -0.18 -0.55 8.43 7.89 1oibA1 GLY 40 HA2 0.01 0.07 0.29 -0.51 4.01 3.87 1oibA1 GLY 40 HA3 0.00 0.11 0.18 -0.51 4.01 3.80 1oibA1 GLY 41 H 0.04 0.22 -0.63 -0.55 8.43 7.52 1oibA1 GLY 41 HA2 0.01 0.10 0.34 -0.51 4.01 3.95 1oibA1 GLY 41 HA3 0.07 0.08 0.39 -0.51 4.01 4.04 1oibA1 VAL 42 H 0.04 0.42 -0.00 -0.55 8.24 8.15 1oibA1 VAL 42 HA 0.03 0.04 0.41 -0.75 4.13 3.86 1oibA1 VAL 42 HB 0.02 0.08 0.11 -0.04 2.12 2.30 1oibA1 VAL 42 HG13 0.01 0.00 -0.09 -0.04 0.97 0.86 1oibA1 VAL 42 HG23 0.04 0.04 0.01 -0.04 0.95 0.99 1oibA1 LYS 43 H 0.02 0.54 -0.05 -0.55 8.42 8.38 1oibA1 LYS 43 HA 0.02 0.07 0.35 -0.75 4.32 4.01 1oibA1 LYS 43 HB2 0.01 -0.01 0.01 -0.04 1.87 1.84 1oibA1 LYS 43 HB3 0.01 -0.07 0.06 -0.04 1.79 1.76 1oibA1 LYS 43 HG2 0.01 -0.03 -0.08 -0.04 1.46 1.32 1oibA1 LYS 43 HG3 0.01 0.04 -0.18 -0.04 1.46 1.30 1oibA1 LYS 43 HD2 0.01 0.03 -0.03 -0.04 1.69 1.65 1oibA1 LYS 43 HD3 0.01 0.02 0.00 -0.04 1.68 1.68 1oibA1 LYS 43 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.89 1oibA1 LYS 43 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 1oibA1 GLN 44 H 0.01 0.48 -0.34 -0.55 8.47 8.08 1oibA1 GLN 44 HA 0.01 0.07 0.43 -0.75 4.36 4.12 1oibA1 GLN 44 HB2 -0.01 0.13 0.13 -0.04 2.15 2.35 1oibA1 GLN 44 HB3 -0.02 -0.05 -0.13 -0.04 2.02 1.78 1oibA1 GLN 44 HG2 -0.01 -0.05 0.02 -0.04 2.40 2.32 1oibA1 GLN 44 HG3 -0.04 -0.09 -0.05 -0.04 2.39 2.18 1oibA1 GLN 44 HE21 -0.03 0.05 -0.08 -0.04 6.97 6.87 1oibA1 GLN 44 HE22 -0.05 -0.03 -0.12 -0.04 7.69 7.45 1oibA1 ILE 45 H 0.03 0.44 -0.12 -0.55 8.25 8.05 1oibA1 ILE 45 HA 0.10 0.08 0.42 -0.75 4.18 4.02 1oibA1 ILE 45 HB 0.05 -0.03 -0.04 -0.04 1.89 1.83 1oibA1 ILE 45 HG12 0.00 0.09 -0.18 -0.04 1.49 1.36 1oibA1 ILE 45 HG13 -0.20 0.03 -0.26 -0.04 1.21 0.74 1oibA1 ILE 45 HG23 -0.00 0.01 0.04 -0.04 0.93 0.94 1oibA1 ILE 45 HD13 0.22 -0.05 -0.13 -0.04 0.88 0.88 1oibA1 ILE 46 H 0.04 0.60 -0.08 -0.55 8.25 8.26 1oibA1 ILE 46 HA 0.12 0.09 0.33 -0.75 4.18 3.95 1oibA1 ILE 46 HB 0.04 0.04 0.07 -0.04 1.89 2.00 1oibA1 ILE 46 HG12 0.02 0.02 0.01 -0.04 1.49 1.50 1oibA1 ILE 46 HG13 0.01 0.00 0.05 -0.04 1.21 1.23 1oibA1 ILE 46 HG23 0.05 -0.00 -0.11 -0.04 0.93 0.83 1oibA1 ILE 46 HD13 0.02 -0.04 -0.07 -0.04 0.88 0.75 1oibA1 ALA 47 H 0.06 0.20 -0.57 -0.55 8.40 7.54 1oibA1 ALA 47 HA 0.04 0.03 0.44 -0.75 4.34 4.10 1oibA1 ALA 47 HB3 0.03 -0.02 0.13 -0.04 1.41 1.51 1oibA1 ASN 48 H 0.13 0.31 -0.70 -0.55 8.53 7.72 1oibA1 ASN 48 HA 0.12 0.08 0.35 -0.75 4.76 4.55 1oibA1 ASN 48 HB2 -0.00 0.07 -0.25 -0.04 2.88 2.66 1oibA1 ASN 48 HB3 -0.01 0.08 0.21 -0.04 2.79 3.03 1oibA1 ASN 48 HD21 -0.09 -0.11 0.07 -0.04 7.03 6.86 1oibA1 ASN 48 HD22 -0.05 0.02 0.08 -0.04 7.74 7.74 1oibA1 THR 49 H 0.04 0.47 -0.11 -0.55 8.28 8.13 1oibA1 THR 49 HA 0.01 0.16 0.59 -0.75 4.39 4.39 1oibA1 THR 49 HB -0.01 -0.07 0.06 -0.04 4.32 4.27 1oibA1 THR 49 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1oibA1 VAL 50 H 0.03 0.27 -0.15 -0.55 8.24 7.84 1oibA1 VAL 50 HA -0.03 0.16 0.63 -0.75 4.13 4.14 1oibA1 VAL 50 HB -0.15 0.00 0.10 -0.04 2.12 2.03 1oibA1 VAL 50 HG13 -0.08 -0.02 -0.33 -0.04 0.97 0.51 1oibA1 VAL 50 HG23 -0.03 -0.03 -0.33 -0.04 0.95 0.52 1oibA1 ASP 51 H -0.03 0.51 0.32 -0.55 8.40 8.66 1oibA1 ASP 51 HA 0.11 0.09 0.52 -0.75 4.63 4.60 1oibA1 ASP 51 HB2 0.24 0.02 0.10 -0.04 2.71 3.03 1oibA1 ASP 51 HB3 0.22 -0.04 0.01 -0.04 2.70 2.84 1oibA1 PHE 52 H -0.15 0.20 0.19 -0.55 8.34 8.02 1oibA1 PHE 52 HA 0.10 0.30 0.60 -0.75 4.62 4.87 1oibA1 PHE 52 HB2 0.08 0.02 0.11 -0.04 3.15 3.32 1oibA1 PHE 52 HB3 0.15 0.07 -0.07 -0.04 3.06 3.17 1oibA1 PHE 52 HD2 0.16 0.07 -0.24 -0.04 7.28 7.22 1oibA1 PHE 52 HE2 0.21 -0.02 -0.21 -0.04 7.38 7.32 1oibA1 PHE 52 HZ 0.24 0.03 -0.18 -0.04 7.32 7.38 1oibA1 GLY 53 H 0.21 0.60 0.40 -0.55 8.43 9.09 1oibA1 GLY 53 HA2 0.04 0.28 1.07 -0.51 4.01 4.90 1oibA1 GLY 53 HA3 0.08 0.07 0.37 -0.51 4.01 4.02 1oibA1 ALA 54 H 0.15 0.23 0.39 -0.55 8.40 8.62 1oibA1 ALA 54 HA 0.21 0.37 0.94 -0.75 4.34 5.10 1oibA1 ALA 54 HB3 0.48 -0.02 -0.05 -0.04 1.41 1.77 1oibA1 SER 55 H 0.21 0.68 0.26 -0.55 8.46 9.06 1oibA1 SER 55 HA 0.17 -0.11 0.94 -0.75 4.49 4.73 1oibA1 SER 55 HB2 0.10 0.08 0.05 -0.04 3.95 4.14 1oibA1 SER 55 HB3 0.11 0.04 -0.14 -0.04 3.93 3.90 1oibA1 ASP 56 H 0.17 -0.02 0.23 -0.55 8.40 8.23 1oibA1 ASP 56 HA 0.21 0.09 0.65 -0.75 4.63 4.83 1oibA1 ASP 56 HB2 0.14 -0.11 0.25 -0.04 2.71 2.94 1oibA1 ASP 56 HB3 0.08 0.14 0.08 -0.04 2.70 2.96 1oibA1 ALA 57 H 0.18 -0.08 0.09 -0.55 8.40 8.04 1oibA1 ALA 57 HA 0.24 0.21 0.54 -0.75 4.34 4.58 1oibA1 ALA 57 HB3 0.24 -0.00 0.04 -0.04 1.41 1.64 1oibA1 PRO 58 HA -0.44 0.01 0.37 -0.51 4.44 3.87 1oibA1 PRO 58 HB2 -0.42 0.10 -0.12 -0.04 2.28 1.81 1oibA1 PRO 58 HB3 -1.52 0.06 0.01 -0.04 2.02 0.53 1oibA1 PRO 58 HG2 -0.06 0.01 -0.04 -0.04 2.03 1.89 1oibA1 PRO 58 HG3 -0.06 0.09 -0.17 -0.04 2.03 1.84 1oibA1 PRO 58 HD2 0.15 -0.00 0.16 -0.04 3.68 3.94 1oibA1 PRO 58 HD3 0.24 0.26 0.18 -0.04 3.65 4.29 1oibA1 LEU 59 H -0.17 0.10 0.06 -0.55 8.37 7.82 1oibA1 LEU 59 HA -0.04 0.06 0.48 -0.75 4.35 4.09 1oibA1 LEU 59 HB2 -0.05 0.01 -0.01 -0.04 1.64 1.55 1oibA1 LEU 59 HB3 -0.02 0.04 -0.11 -0.04 1.64 1.50 1oibA1 LEU 59 HG -0.01 -0.01 -0.05 -0.04 1.64 1.53 1oibA1 LEU 59 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 1oibA1 LEU 59 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 1oibA1 SER 60 H -0.02 0.07 0.11 -0.55 8.46 8.08 1oibA1 SER 60 HA -0.02 0.19 0.43 -0.75 4.49 4.34 1oibA1 SER 60 HB2 -0.00 0.02 0.11 -0.04 3.95 4.04 1oibA1 SER 60 HB3 -0.01 0.12 0.12 -0.04 3.93 4.11 1oibA1 ASP 61 H 0.00 0.22 0.17 -0.55 8.40 8.25 1oibA1 ASP 61 HA 0.04 0.13 0.36 -0.75 4.63 4.41 1oibA1 ASP 61 HB2 0.02 -0.03 0.18 -0.04 2.71 2.84 1oibA1 ASP 61 HB3 0.03 0.07 0.04 -0.04 2.70 2.80 1oibA1 GLU 62 H 0.01 0.05 -0.21 -0.55 8.60 7.90 1oibA1 GLU 62 HA 0.02 0.14 0.33 -0.75 4.29 4.02 1oibA1 GLU 62 HB2 0.01 -0.11 0.10 -0.04 2.09 2.04 1oibA1 GLU 62 HB3 0.01 0.08 -0.02 -0.04 1.99 2.02 1oibA1 GLU 62 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 1oibA1 GLU 62 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 1oibA1 LYS 63 H 0.01 0.03 -0.16 -0.55 8.42 7.75 1oibA1 LYS 63 HA 0.02 0.09 0.34 -0.75 4.32 4.02 1oibA1 LYS 63 HB2 0.00 -0.04 0.07 -0.04 1.87 1.86 1oibA1 LYS 63 HB3 0.00 0.01 -0.06 -0.04 1.79 1.70 1oibA1 LYS 63 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 1oibA1 LYS 63 HG3 0.01 0.03 0.01 -0.04 1.46 1.46 1oibA1 LYS 63 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.55 1oibA1 LYS 63 HD3 0.00 0.01 -0.12 -0.04 1.68 1.52 1oibA1 LYS 63 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 1oibA1 LYS 63 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 1oibA1 LEU 64 H 0.02 0.52 -0.35 -0.55 8.37 8.01 1oibA1 LEU 64 HA 0.03 -0.00 0.47 -0.75 4.35 4.10 1oibA1 LEU 64 HB2 0.06 0.08 0.11 -0.04 1.64 1.85 1oibA1 LEU 64 HB3 0.09 0.20 -0.09 -0.04 1.64 1.79 1oibA1 LEU 64 HG 0.01 0.08 -0.36 -0.04 1.64 1.32 1oibA1 LEU 64 HD13 0.06 -0.00 -0.09 -0.04 0.93 0.85 1oibA1 LEU 64 HD23 0.02 -0.04 -0.25 -0.04 0.89 0.58 1oibA1 ALA 65 H 0.05 0.66 0.01 -0.55 8.40 8.57 1oibA1 ALA 65 HA 0.07 0.04 0.39 -0.75 4.34 4.08 1oibA1 ALA 65 HB3 0.04 0.01 0.14 -0.04 1.41 1.57 1oibA1 GLN 66 H 0.03 0.23 -0.33 -0.55 8.47 7.86 1oibA1 GLN 66 HA 0.03 0.11 0.63 -0.75 4.36 4.37 1oibA1 GLN 66 HB2 0.02 -0.02 0.09 -0.04 2.15 2.20 1oibA1 GLN 66 HB3 0.03 -0.02 0.01 -0.04 2.02 1.99 1oibA1 GLN 66 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.34 1oibA1 GLN 66 HG3 0.02 0.36 0.05 -0.04 2.39 2.78 1oibA1 GLN 66 HE21 0.01 -0.05 -0.11 -0.04 6.97 6.77 1oibA1 GLN 66 HE22 0.01 0.02 -0.09 -0.04 7.69 7.59 1oibA1 GLU 67 H 0.04 0.38 -0.08 -0.55 8.60 8.39 1oibA1 GLU 67 HA 0.06 0.15 0.77 -0.75 4.29 4.52 1oibA1 GLU 67 HB2 0.02 0.08 0.13 -0.04 2.09 2.28 1oibA1 GLU 67 HB3 0.03 -0.03 0.00 -0.04 1.99 1.95 1oibA1 GLU 67 HG2 0.03 -0.07 0.02 -0.04 2.34 2.28 1oibA1 GLU 67 HG3 0.05 0.06 0.04 -0.04 2.34 2.45 1oibA1 GLY 68 H 0.06 0.31 -0.22 -0.55 8.43 8.03 1oibA1 GLY 68 HA2 0.09 0.05 0.25 -0.51 4.01 3.90 1oibA1 GLY 68 HA3 0.12 0.04 0.46 -0.51 4.01 4.12 1oibA1 LEU 69 H 0.07 0.44 0.10 -0.55 8.37 8.44 1oibA1 LEU 69 HA 0.09 0.24 0.94 -0.75 4.35 4.88 1oibA1 LEU 69 HB2 0.03 -0.06 -0.04 -0.04 1.64 1.53 1oibA1 LEU 69 HB3 0.05 -0.05 -0.08 -0.04 1.64 1.52 1oibA1 LEU 69 HG -0.15 -0.05 -0.31 -0.04 1.64 1.09 1oibA1 LEU 69 HD13 -0.44 0.04 -0.49 -0.04 0.93 0.00 1oibA1 LEU 69 HD23 -0.05 -0.03 -0.15 -0.04 0.89 0.62 1oibA1 PHE 70 H 0.23 0.43 0.24 -0.55 8.34 8.68 1oibA1 PHE 70 HA 0.16 0.06 0.72 -0.75 4.62 4.80 1oibA1 PHE 70 HB2 0.15 0.07 -0.21 -0.04 3.15 3.12 1oibA1 PHE 70 HB3 0.17 0.04 -0.03 -0.04 3.06 3.20 1oibA1 PHE 70 HD2 0.27 -0.04 -0.09 -0.04 7.28 7.37 1oibA1 PHE 70 HE2 0.45 -0.07 -0.09 -0.04 7.38 7.63 1oibA1 PHE 70 HZ 0.28 -0.05 -0.08 -0.04 7.32 7.42 1oibA1 GLN 71 H -0.25 0.18 0.16 -0.55 8.47 8.01 1oibA1 GLN 71 HA -0.05 0.40 1.10 -0.75 4.36 5.06 1oibA1 GLN 71 HB2 -0.03 0.00 -0.03 -0.04 2.15 2.06 1oibA1 GLN 71 HB3 0.08 -0.03 -0.07 -0.04 2.02 1.96 1oibA1 GLN 71 HG2 -0.08 -0.04 -0.10 -0.04 2.40 2.14 1oibA1 GLN 71 HG3 -0.04 -0.02 -0.13 -0.04 2.39 2.16 1oibA1 GLN 71 HE21 -0.13 0.08 -0.02 -0.04 6.97 6.85 1oibA1 GLN 71 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 1oibA1 PHE 72 H -0.25 0.34 0.29 -0.55 8.34 8.17 1oibA1 PHE 72 HA -0.54 0.17 0.69 -0.75 4.62 4.18 1oibA1 PHE 72 HB2 -0.22 0.08 0.07 -0.04 3.15 3.04 1oibA1 PHE 72 HB3 -0.22 0.08 -0.08 -0.04 3.06 2.80 1oibA1 PHE 72 HD2 0.05 0.06 -0.28 -0.04 7.28 7.07 1oibA1 PHE 72 HE2 -0.27 -0.01 -0.14 -0.04 7.38 6.92 1oibA1 PHE 72 HZ -0.53 -0.01 -0.14 -0.04 7.32 6.59 1oibA1 PRO 73 HA -0.44 0.27 0.90 -0.51 4.44 4.67 1oibA1 PRO 73 HB2 -0.29 -0.01 -0.03 -0.04 2.28 1.92 1oibA1 PRO 73 HB3 -0.54 0.02 0.06 -0.04 2.02 1.52 1oibA1 PRO 73 HG2 -0.45 0.04 0.05 -0.04 2.03 1.63 1oibA1 PRO 73 HG3 -0.49 0.04 0.05 -0.04 2.03 1.58 1oibA1 PRO 73 HD2 -0.54 0.12 0.24 -0.04 3.68 3.46 1oibA1 PRO 73 HD3 -0.29 0.14 0.13 -0.04 3.65 3.58 1oibA1 THR 74 H -0.08 0.20 0.25 -0.55 8.28 8.10 1oibA1 THR 74 HA 0.29 0.25 0.89 -0.75 4.39 5.07 1oibA1 THR 74 HB 0.68 0.00 -0.09 -0.04 4.32 4.87 1oibA1 THR 74 HG23 0.02 0.03 -0.23 -0.04 1.22 1.00 1oibA1 VAL 75 H 0.07 0.02 0.18 -0.55 8.24 7.97 1oibA1 VAL 75 HA 0.09 0.39 1.09 -0.75 4.13 4.95 1oibA1 VAL 75 HB -0.03 0.07 0.03 -0.04 2.12 2.15 1oibA1 VAL 75 HG13 -0.06 0.01 -0.17 -0.04 0.97 0.71 1oibA1 VAL 75 HG23 -0.34 -0.05 -0.12 -0.04 0.95 0.40 1oibA1 ILE 76 H 0.13 0.54 0.17 -0.55 8.25 8.54 1oibA1 ILE 76 HA 0.12 0.18 1.21 -0.75 4.18 4.94 1oibA1 ILE 76 HB 0.13 -0.03 -0.03 -0.04 1.89 1.91 1oibA1 ILE 76 HG12 0.07 0.01 -0.21 -0.04 1.49 1.32 1oibA1 ILE 76 HG13 0.04 -0.09 -0.51 -0.04 1.21 0.62 1oibA1 ILE 76 HG23 0.09 0.06 -0.13 -0.04 0.93 0.91 1oibA1 ILE 76 HD13 0.09 0.04 -0.12 -0.04 0.88 0.85 1oibA1 GLY 77 H 0.08 0.68 0.28 -0.55 8.43 8.93 1oibA1 GLY 77 HA2 0.12 0.19 0.91 -0.51 4.01 4.72 1oibA1 GLY 77 HA3 0.18 -0.08 0.29 -0.51 4.01 3.90 1oibA1 GLY 78 H -0.25 0.13 0.26 -0.55 8.43 8.02 1oibA1 GLY 78 HA2 -0.42 0.26 0.94 -0.51 4.01 4.27 1oibA1 GLY 78 HA3 -1.54 0.07 0.28 -0.51 4.01 2.31 1oibA1 VAL 79 H 0.09 0.68 0.24 -0.55 8.24 8.70 1oibA1 VAL 79 HA 0.05 0.10 1.06 -0.75 4.13 4.58 1oibA1 VAL 79 HB 0.11 0.05 0.02 -0.04 2.12 2.26 1oibA1 VAL 79 HG13 0.09 -0.00 -0.26 -0.04 0.97 0.76 1oibA1 VAL 79 HG23 -0.02 -0.02 -0.20 -0.04 0.95 0.67 1oibA1 VAL 80 H 0.12 0.55 0.22 -0.55 8.24 8.59 1oibA1 VAL 80 HA 0.45 0.19 0.80 -0.75 4.13 4.81 1oibA1 VAL 80 HB 0.04 0.03 0.09 -0.04 2.12 2.24 1oibA1 VAL 80 HG13 -0.14 -0.00 -0.16 -0.04 0.97 0.62 1oibA1 VAL 80 HG23 0.12 0.03 -0.23 -0.04 0.95 0.82 1oibA1 LEU 81 H 0.28 0.17 0.13 -0.55 8.37 8.40 1oibA1 LEU 81 HA 0.13 0.13 0.81 -0.75 4.35 4.66 1oibA1 LEU 81 HB2 0.25 -0.05 0.12 -0.04 1.64 1.92 1oibA1 LEU 81 HB3 0.23 0.09 -0.16 -0.04 1.64 1.76 1oibA1 LEU 81 HG 0.26 0.03 -0.10 -0.04 1.64 1.78 1oibA1 LEU 81 HD13 0.20 0.00 -0.17 -0.04 0.93 0.92 1oibA1 LEU 81 HD23 0.23 -0.02 -0.15 -0.04 0.89 0.92 1oibA1 ALA 82 H 0.09 0.56 0.22 -0.55 8.40 8.72 1oibA1 ALA 82 HA 0.10 0.34 0.61 -0.75 4.34 4.63 1oibA1 ALA 82 HB3 0.04 -0.02 0.05 -0.04 1.41 1.45 1oibA1 VAL 83 H 0.05 0.58 0.28 -0.55 8.24 8.59 1oibA1 VAL 83 HA 0.11 0.35 1.17 -0.75 4.13 5.00 1oibA1 VAL 83 HB -0.17 -0.01 -0.16 -0.04 2.12 1.73 1oibA1 VAL 83 HG13 0.18 -0.01 -0.30 -0.04 0.97 0.80 1oibA1 VAL 83 HG23 -0.06 -0.00 -0.20 -0.04 0.95 0.65 1oibA1 ASN 84 H 0.05 0.65 0.10 -0.55 8.53 8.78 1oibA1 ASN 84 HA -0.05 0.15 0.86 -0.75 4.76 4.97 1oibA1 ASN 84 HB2 0.03 0.21 0.03 -0.04 2.88 3.10 1oibA1 ASN 84 HB3 0.05 -0.11 0.36 -0.04 2.79 3.05 1oibA1 ASN 84 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.93 1oibA1 ASN 84 HD22 0.03 0.52 0.10 -0.04 7.74 8.34 1oibA1 ILE 85 H -0.17 0.30 -0.07 -0.55 8.25 7.75 1oibA1 ILE 85 HA -0.28 0.17 0.93 -0.75 4.18 4.24 1oibA1 ILE 85 HB -0.40 -0.02 0.02 -0.04 1.89 1.45 1oibA1 ILE 85 HG12 -1.59 0.06 -0.02 -0.04 1.49 -0.11 1oibA1 ILE 85 HG13 -1.05 -0.04 -0.32 -0.04 1.21 -0.24 1oibA1 ILE 85 HG23 -0.34 -0.02 -0.14 -0.04 0.93 0.40 1oibA1 ILE 85 HD13 -1.88 -0.01 -0.08 -0.04 0.88 -1.13 1oibA1 PRO 86 HA -0.05 0.02 0.43 -0.51 4.44 4.33 1oibA1 PRO 86 HB2 -0.02 0.04 0.04 -0.04 2.28 2.29 1oibA1 PRO 86 HB3 -0.02 0.05 0.11 -0.04 2.02 2.11 1oibA1 PRO 86 HG2 -0.04 0.01 0.13 -0.04 2.03 2.09 1oibA1 PRO 86 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 1oibA1 PRO 86 HD2 -0.13 0.09 0.26 -0.04 3.68 3.87 1oibA1 PRO 86 HD3 -0.03 0.14 0.11 -0.04 3.65 3.83 1oibA1 GLY 87 H -0.05 0.16 0.14 -0.55 8.43 8.13 1oibA1 GLY 87 HA2 -0.04 -0.02 0.38 -0.51 4.01 3.81 1oibA1 GLY 87 HA3 -0.05 0.15 0.66 -0.51 4.01 4.26 1oibA1 LEU 88 H -0.10 0.25 -0.52 -0.55 8.37 7.46 1oibA1 LEU 88 HA -0.07 -0.04 0.34 -0.75 4.35 3.82 1oibA1 LEU 88 HB2 -0.18 0.05 0.00 -0.04 1.64 1.48 1oibA1 LEU 88 HB3 -0.13 -0.03 -0.14 -0.04 1.64 1.30 1oibA1 LEU 88 HG -0.18 -0.02 -0.06 -0.04 1.64 1.34 1oibA1 LEU 88 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.74 1oibA1 LEU 88 HD23 -0.07 0.02 -0.07 -0.04 0.89 0.73 1oibA1 LYS 89 H -0.06 0.09 0.21 -0.55 8.42 8.11 1oibA1 LYS 89 HA -0.08 0.11 0.68 -0.75 4.32 4.28 1oibA1 LYS 89 HB2 -0.05 0.05 0.00 -0.04 1.87 1.83 1oibA1 LYS 89 HB3 -0.06 -0.00 0.12 -0.04 1.79 1.81 1oibA1 LYS 89 HG2 -0.04 -0.07 0.15 -0.04 1.46 1.46 1oibA1 LYS 89 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.42 1oibA1 LYS 89 HD2 -0.04 -0.06 0.03 -0.04 1.69 1.58 1oibA1 LYS 89 HD3 -0.05 0.21 -0.02 -0.04 1.68 1.77 1oibA1 LYS 89 HE2 -0.03 -0.08 0.03 -0.04 2.99 2.87 1oibA1 LYS 89 HE3 -0.03 -0.00 0.06 -0.04 2.99 2.98 1oibA1 SER 90 H -0.12 0.14 0.19 -0.55 8.46 8.12 1oibA1 SER 90 HA -0.16 0.05 0.45 -0.75 4.49 4.08 1oibA1 SER 90 HB2 -0.24 0.07 0.21 -0.04 3.95 3.95 1oibA1 SER 90 HB3 -0.24 0.01 0.12 -0.04 3.93 3.78 1oibA1 GLY 91 H -0.06 0.53 0.25 -0.55 8.43 8.60 1oibA1 GLY 91 HA2 0.23 -0.02 0.14 -0.51 4.01 3.86 1oibA1 GLY 91 HA3 0.07 0.06 0.50 -0.51 4.01 4.13 1oibA1 GLU 92 H -0.01 0.28 -0.17 -0.55 8.60 8.15 1oibA1 GLU 92 HA 0.02 0.10 0.46 -0.75 4.29 4.11 1oibA1 GLU 92 HB2 -0.03 0.13 0.06 -0.04 2.09 2.21 1oibA1 GLU 92 HB3 -0.03 -0.09 0.09 -0.04 1.99 1.92 1oibA1 GLU 92 HG2 -0.00 -0.01 -0.19 -0.04 2.34 2.09 1oibA1 GLU 92 HG3 -0.00 -0.00 -0.01 -0.04 2.34 2.29 1oibA1 LEU 93 H 0.00 0.05 0.02 -0.55 8.37 7.89 1oibA1 LEU 93 HA 0.04 0.12 0.50 -0.75 4.35 4.24 1oibA1 LEU 93 HB2 -0.06 -0.01 0.02 -0.04 1.64 1.55 1oibA1 LEU 93 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 1oibA1 LEU 93 HG 0.12 -0.00 -0.31 -0.04 1.64 1.41 1oibA1 LEU 93 HD13 0.09 -0.00 -0.03 -0.04 0.93 0.94 1oibA1 LEU 93 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.68 1oibA1 VAL 94 H 0.08 0.27 0.13 -0.55 8.24 8.17 1oibA1 VAL 94 HA 0.12 0.10 0.74 -0.75 4.13 4.33 1oibA1 VAL 94 HB 0.07 0.13 0.12 -0.04 2.12 2.40 1oibA1 VAL 94 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.87 1oibA1 VAL 94 HG23 0.07 0.02 -0.09 -0.04 0.95 0.91 1oibA1 LEU 95 H 0.11 0.48 0.17 -0.55 8.37 8.58 1oibA1 LEU 95 HA 0.12 0.27 1.00 -0.75 4.35 4.99 1oibA1 LEU 95 HB2 0.15 0.06 0.09 -0.04 1.64 1.90 1oibA1 LEU 95 HB3 0.13 -0.11 0.20 -0.04 1.64 1.81 1oibA1 LEU 95 HG 0.23 0.03 -0.20 -0.04 1.64 1.66 1oibA1 LEU 95 HD13 0.27 -0.01 -0.08 -0.04 0.93 1.06 1oibA1 LEU 95 HD23 0.22 0.02 -0.04 -0.04 0.89 1.05 1oibA1 ASP 96 H 0.08 0.17 0.18 -0.55 8.40 8.28 1oibA1 ASP 96 HA 0.03 0.26 0.81 -0.75 4.63 4.97 1oibA1 ASP 96 HB2 0.04 0.15 -0.03 -0.04 2.71 2.83 1oibA1 ASP 96 HB3 0.02 -0.53 -0.02 -0.04 2.70 2.12 1oibA1 GLY 97 H -0.02 0.23 0.21 -0.55 8.43 8.30 1oibA1 GLY 97 HA2 0.00 0.17 0.60 -0.51 4.01 4.28 1oibA1 GLY 97 HA3 -0.16 0.18 0.33 -0.51 4.01 3.84 1oibA1 LYS 98 H -0.06 0.10 0.13 -0.55 8.42 8.04 1oibA1 LYS 98 HA -0.07 0.13 0.39 -0.75 4.32 4.00 1oibA1 LYS 98 HB2 -0.04 0.09 0.20 -0.04 1.87 2.08 1oibA1 LYS 98 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.77 1oibA1 LYS 98 HG2 -0.04 0.07 0.17 -0.04 1.46 1.62 1oibA1 LYS 98 HG3 -0.02 0.05 0.05 -0.04 1.46 1.51 1oibA1 LYS 98 HD2 -0.00 0.03 -0.13 -0.04 1.69 1.54 1oibA1 LYS 98 HD3 -0.01 -0.10 0.07 -0.04 1.68 1.60 1oibA1 LYS 98 HE2 -0.01 -0.09 0.08 -0.04 2.99 2.93 1oibA1 LYS 98 HE3 -0.00 0.08 0.01 -0.04 2.99 3.04 1oibA1 THR 99 H -0.00 0.05 -0.19 -0.55 8.28 7.60 1oibA1 THR 99 HA 0.02 0.10 0.31 -0.75 4.39 4.06 1oibA1 THR 99 HB 0.05 -0.11 -0.01 -0.04 4.32 4.21 1oibA1 THR 99 HG23 0.05 0.04 -0.18 -0.04 1.22 1.09 1oibA1 LEU 100 H 0.02 0.21 -0.60 -0.55 8.37 7.46 1oibA1 LEU 100 HA 0.12 0.07 0.42 -0.75 4.35 4.21 1oibA1 LEU 100 HB2 0.12 0.04 0.11 -0.04 1.64 1.87 1oibA1 LEU 100 HB3 0.03 0.11 0.15 -0.04 1.64 1.89 1oibA1 LEU 100 HG -0.03 -0.01 -0.19 -0.04 1.64 1.38 1oibA1 LEU 100 HD13 0.33 -0.02 -0.03 -0.04 0.93 1.16 1oibA1 LEU 100 HD23 0.22 -0.01 -0.06 -0.04 0.89 1.00 1oibA1 GLY 101 H -0.08 0.51 -0.17 -0.55 8.43 8.14 1oibA1 GLY 101 HA2 -0.26 0.07 0.48 -0.51 4.01 3.78 1oibA1 GLY 101 HA3 -0.13 0.05 0.32 -0.51 4.01 3.74 1oibA1 ASP 102 H 0.02 0.43 -0.40 -0.55 8.40 7.91 1oibA1 ASP 102 HA 0.08 0.02 0.37 -0.75 4.63 4.35 1oibA1 ASP 102 HB2 0.02 0.19 0.06 -0.04 2.71 2.94 1oibA1 ASP 102 HB3 0.02 -0.07 -0.16 -0.04 2.70 2.45 1oibA1 ILE 103 H 0.07 0.30 -0.33 -0.55 8.25 7.74 1oibA1 ILE 103 HA -0.07 0.14 0.65 -0.75 4.18 4.15 1oibA1 ILE 103 HB 0.14 0.09 0.10 -0.04 1.89 2.18 1oibA1 ILE 103 HG12 -0.12 -0.05 -0.05 -0.04 1.49 1.23 1oibA1 ILE 103 HG13 0.02 0.35 0.07 -0.04 1.21 1.60 1oibA1 ILE 103 HG23 -0.19 0.01 -0.16 -0.04 0.93 0.56 1oibA1 ILE 103 HD13 -0.11 -0.01 -0.12 -0.04 0.88 0.60 1oibA1 TYR 104 H 0.26 0.39 -0.20 -0.55 8.29 8.19 1oibA1 TYR 104 HA 0.18 0.10 0.40 -0.75 4.56 4.49 1oibA1 TYR 104 HB2 -0.03 0.11 0.16 -0.04 3.06 3.26 1oibA1 TYR 104 HB3 0.28 -0.01 0.02 -0.04 2.98 3.23 1oibA1 TYR 104 HD2 0.40 0.05 -0.01 -0.04 7.15 7.55 1oibA1 TYR 104 HE2 0.18 -0.03 -0.10 -0.04 6.85 6.87 1oibA1 LEU 105 H 0.22 0.10 -0.39 -0.55 8.37 7.76 1oibA1 LEU 105 HA 0.29 0.15 0.66 -0.75 4.35 4.70 1oibA1 LEU 105 HB2 0.15 -0.10 0.03 -0.04 1.64 1.68 1oibA1 LEU 105 HB3 0.14 0.00 0.05 -0.04 1.64 1.79 1oibA1 LEU 105 HG 0.50 0.22 -0.02 -0.04 1.64 2.29 1oibA1 LEU 105 HD13 0.16 -0.07 -0.15 -0.04 0.93 0.82 1oibA1 LEU 105 HD23 0.26 -0.01 -0.07 -0.04 0.89 1.03 1oibA1 GLY 106 H 0.06 0.21 -0.62 -0.55 8.43 7.53 1oibA1 GLY 106 HA2 -0.02 0.13 0.22 -0.51 4.01 3.83 1oibA1 GLY 106 HA3 0.02 0.11 0.38 -0.51 4.01 4.01 1oibA1 LYS 107 H 0.04 0.18 -0.18 -0.55 8.42 7.90 1oibA1 LYS 107 HA 0.00 0.09 0.45 -0.75 4.32 4.11 1oibA1 LYS 107 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 1oibA1 LYS 107 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 1oibA1 LYS 107 HG2 0.02 0.05 -0.04 -0.04 1.46 1.45 1oibA1 LYS 107 HG3 0.05 0.02 -0.09 -0.04 1.46 1.40 1oibA1 LYS 107 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 1oibA1 LYS 107 HD3 0.04 -0.07 -0.03 -0.04 1.68 1.57 1oibA1 LYS 107 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1oibA1 LYS 107 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1oibA1 ILE 108 H -0.03 0.38 -0.15 -0.55 8.25 7.90 1oibA1 ILE 108 HA -0.05 0.07 0.85 -0.75 4.18 4.29 1oibA1 ILE 108 HB -0.09 -0.01 -0.08 -0.04 1.89 1.67 1oibA1 ILE 108 HG12 -0.02 0.02 -0.17 -0.04 1.49 1.28 1oibA1 ILE 108 HG13 -0.01 -0.05 -0.35 -0.04 1.21 0.76 1oibA1 ILE 108 HG23 -0.14 -0.02 -0.21 -0.04 0.93 0.53 1oibA1 ILE 108 HD13 -0.01 0.03 -0.10 -0.04 0.88 0.75 1oibA1 LYS 109 H -0.07 0.05 0.13 -0.55 8.42 7.97 1oibA1 LYS 109 HA -0.14 0.28 0.99 -0.75 4.32 4.69 1oibA1 LYS 109 HB2 -0.05 -0.04 0.05 -0.04 1.87 1.79 1oibA1 LYS 109 HB3 -0.06 -0.01 0.05 -0.04 1.79 1.73 1oibA1 LYS 109 HG2 -0.06 0.08 -0.12 -0.04 1.46 1.32 1oibA1 LYS 109 HG3 -0.04 0.05 -0.28 -0.04 1.46 1.14 1oibA1 LYS 109 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.55 1oibA1 LYS 109 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1oibA1 LYS 109 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.96 1oibA1 LYS 109 HE3 -0.02 0.08 -0.03 -0.04 2.99 2.98 1oibA1 LYS 110 H -0.08 0.03 0.14 -0.55 8.42 7.95 1oibA1 LYS 110 HA -0.08 0.46 1.18 -0.75 4.32 5.13 1oibA1 LYS 110 HB2 0.00 -0.08 0.01 -0.04 1.87 1.76 1oibA1 LYS 110 HB3 0.05 -0.05 -0.04 -0.04 1.79 1.70 1oibA1 LYS 110 HG2 0.02 0.04 -0.25 -0.04 1.46 1.23 1oibA1 LYS 110 HG3 -0.02 0.01 -0.39 -0.04 1.46 1.01 1oibA1 LYS 110 HD2 0.00 0.04 -0.09 -0.04 1.69 1.60 1oibA1 LYS 110 HD3 -0.00 -0.06 -0.06 -0.04 1.68 1.52 1oibA1 LYS 110 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.90 1oibA1 LYS 110 HE3 0.03 -0.03 -0.10 -0.04 2.99 2.85 1oibA1 TRP 111 H 0.18 0.62 0.27 -0.55 7.97 8.49 1oibA1 TRP 111 HA 0.03 0.03 0.37 -0.75 4.62 4.29 1oibA1 TRP 111 HB2 0.02 0.02 0.19 -0.04 3.23 3.42 1oibA1 TRP 111 HB3 0.02 -0.00 0.05 -0.04 3.23 3.26 1oibA1 TRP 111 HD1 0.01 -0.03 -0.13 -0.04 7.22 7.04 1oibA1 TRP 111 HE1 0.01 0.34 0.08 -0.04 10.20 10.60 1oibA1 TRP 111 HE3 0.04 -0.02 -0.01 -0.04 7.59 7.55 1oibA1 TRP 111 HZ2 0.04 0.11 -0.27 -0.04 7.44 7.28 1oibA1 TRP 111 HZ3 0.07 -0.05 -0.11 -0.04 7.13 6.99 1oibA1 TRP 111 HH2 0.08 -0.05 -0.17 -0.04 7.19 7.01 1oibA1 ASP 112 H 0.18 0.22 -0.09 -0.55 8.40 8.16 1oibA1 ASP 112 HA 0.12 0.08 0.26 -0.75 4.63 4.34 1oibA1 ASP 112 HB2 0.07 0.02 -0.02 -0.04 2.71 2.73 1oibA1 ASP 112 HB3 0.09 0.15 -0.61 -0.04 2.70 2.29 1oibA1 ASP 113 H 0.09 0.45 -1.03 -0.55 8.40 7.37 1oibA1 ASP 113 HA 0.03 -0.00 0.49 -0.75 4.63 4.39 1oibA1 ASP 113 HB2 -0.01 -0.03 0.18 -0.04 2.71 2.81 1oibA1 ASP 113 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 1oibA1 GLU 114 H 0.03 0.15 0.19 -0.55 8.60 8.43 1oibA1 GLU 114 HA 0.03 0.14 0.30 -0.75 4.29 4.00 1oibA1 GLU 114 HB2 0.02 0.03 0.20 -0.04 2.09 2.29 1oibA1 GLU 114 HB3 0.02 -0.04 0.11 -0.04 1.99 2.04 1oibA1 GLU 114 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 1oibA1 GLU 114 HG3 0.02 -0.00 -0.02 -0.04 2.34 2.30 1oibA1 ALA 115 H 0.02 0.08 -0.17 -0.55 8.40 7.79 1oibA1 ALA 115 HA 0.03 0.05 0.24 -0.75 4.34 3.90 1oibA1 ALA 115 HB3 0.02 -0.00 0.01 -0.04 1.41 1.40 1oibA1 ILE 116 H 0.06 0.44 -0.29 -0.55 8.25 7.92 1oibA1 ILE 116 HA 0.10 0.03 0.61 -0.75 4.18 4.16 1oibA1 ILE 116 HB 0.16 0.31 0.17 -0.04 1.89 2.48 1oibA1 ILE 116 HG12 0.14 -0.07 -0.06 -0.04 1.49 1.46 1oibA1 ILE 116 HG13 0.06 -0.17 -0.08 -0.04 1.21 0.99 1oibA1 ILE 116 HG23 0.26 -0.01 -0.03 -0.04 0.93 1.11 1oibA1 ILE 116 HD13 0.09 0.02 -0.03 -0.04 0.88 0.92 1oibA1 ALA 117 H 0.07 0.42 -0.10 -0.55 8.40 8.24 1oibA1 ALA 117 HA 0.07 0.08 0.28 -0.75 4.34 4.01 1oibA1 ALA 117 HB3 0.05 0.01 -0.00 -0.04 1.41 1.42 1oibA1 LYS 118 H 0.04 0.38 -0.25 -0.55 8.42 8.04 1oibA1 LYS 118 HA 0.03 0.12 0.55 -0.75 4.32 4.27 1oibA1 LYS 118 HB2 0.02 -0.02 0.05 -0.04 1.87 1.88 1oibA1 LYS 118 HB3 0.02 -0.04 0.02 -0.04 1.79 1.76 1oibA1 LYS 118 HG2 0.02 -0.09 -0.06 -0.04 1.46 1.29 1oibA1 LYS 118 HG3 0.03 0.10 -0.07 -0.04 1.46 1.48 1oibA1 LYS 118 HD2 0.04 0.09 -0.14 -0.04 1.69 1.63 1oibA1 LYS 118 HD3 0.02 -0.05 -0.22 -0.04 1.68 1.39 1oibA1 LYS 118 HE2 0.02 -0.10 -0.01 -0.04 2.99 2.86 1oibA1 LYS 118 HE3 0.03 0.00 0.15 -0.04 2.99 3.12 1oibA1 LEU 119 H 0.05 0.34 -0.42 -0.55 8.37 7.80 1oibA1 LEU 119 HA 0.04 0.06 0.62 -0.75 4.35 4.32 1oibA1 LEU 119 HB2 0.07 0.24 0.14 -0.04 1.64 2.04 1oibA1 LEU 119 HB3 0.06 0.01 0.06 -0.04 1.64 1.73 1oibA1 LEU 119 HG 0.04 0.03 -0.02 -0.04 1.64 1.64 1oibA1 LEU 119 HD13 0.06 -0.05 -0.10 -0.04 0.93 0.80 1oibA1 LEU 119 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1oibA1 ASN 120 H 0.05 0.24 -0.46 -0.55 8.53 7.81 1oibA1 ASN 120 HA 0.04 0.13 0.76 -0.75 4.76 4.93 1oibA1 ASN 120 HB2 0.05 0.03 0.12 -0.04 2.88 3.04 1oibA1 ASN 120 HB3 0.04 -0.07 0.00 -0.04 2.79 2.72 1oibA1 ASN 120 HD21 0.09 0.20 0.01 -0.04 7.03 7.29 1oibA1 ASN 120 HD22 0.08 0.40 -0.04 -0.04 7.74 8.14 1oibA1 PRO 121 HA 0.02 0.12 0.43 -0.51 4.44 4.50 1oibA1 PRO 121 HB2 0.02 -0.08 0.10 -0.04 2.28 2.28 1oibA1 PRO 121 HB3 0.02 0.00 0.03 -0.04 2.02 2.03 1oibA1 PRO 121 HG2 0.02 0.01 0.01 -0.04 2.03 2.03 1oibA1 PRO 121 HG3 0.02 0.10 -0.01 -0.04 2.03 2.10 1oibA1 PRO 121 HD2 0.03 0.08 0.05 -0.04 3.68 3.79 1oibA1 PRO 121 HD3 0.03 0.20 -0.50 -0.04 3.65 3.34 1oibA1 GLY 122 H 0.02 0.13 -0.08 -0.55 8.43 7.95 1oibA1 GLY 122 HA2 0.01 0.16 0.69 -0.51 4.01 4.37 1oibA1 GLY 122 HA3 0.01 -0.03 0.36 -0.51 4.01 3.84 1oibA1 LEU 123 H 0.02 0.50 -0.54 -0.55 8.37 7.80 1oibA1 LEU 123 HA 0.01 0.14 1.00 -0.75 4.35 4.75 1oibA1 LEU 123 HB2 0.02 0.22 -0.13 -0.04 1.64 1.71 1oibA1 LEU 123 HB3 0.02 -0.04 -0.20 -0.04 1.64 1.38 1oibA1 LEU 123 HG -0.01 -0.03 -0.09 -0.04 1.64 1.47 1oibA1 LEU 123 HD13 0.01 0.08 -0.27 -0.04 0.93 0.71 1oibA1 LEU 123 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.68 1oibA1 LYS 124 H 0.00 0.17 -0.01 -0.55 8.42 8.03 1oibA1 LYS 124 HA 0.01 0.10 0.55 -0.75 4.32 4.23 1oibA1 LYS 124 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 1oibA1 LYS 124 HB3 -0.00 -0.00 0.19 -0.04 1.79 1.93 1oibA1 LYS 124 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.39 1oibA1 LYS 124 HG3 0.01 0.03 -0.05 -0.04 1.46 1.41 1oibA1 LYS 124 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 1oibA1 LYS 124 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 1oibA1 LYS 124 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 1oibA1 LYS 124 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 1oibA1 LEU 125 H 0.03 0.37 0.02 -0.55 8.37 8.24 1oibA1 LEU 125 HA 0.02 0.14 0.69 -0.75 4.35 4.45 1oibA1 LEU 125 HB2 0.06 0.09 0.05 -0.04 1.64 1.79 1oibA1 LEU 125 HB3 0.10 -0.08 -0.14 -0.04 1.64 1.47 1oibA1 LEU 125 HG 0.15 -0.01 -0.22 -0.04 1.64 1.52 1oibA1 LEU 125 HD13 0.00 -0.01 -0.15 -0.04 0.93 0.73 1oibA1 LEU 125 HD23 0.11 0.02 -0.13 -0.04 0.89 0.84 1oibA1 PRO 126 HA 0.05 0.09 0.44 -0.51 4.44 4.51 1oibA1 PRO 126 HB2 0.09 -0.10 -0.04 -0.04 2.28 2.19 1oibA1 PRO 126 HB3 0.03 0.06 0.04 -0.04 2.02 2.11 1oibA1 PRO 126 HG2 -0.07 0.01 0.08 -0.04 2.03 2.01 1oibA1 PRO 126 HG3 -0.02 0.19 0.09 -0.04 2.03 2.25 1oibA1 PRO 126 HD2 0.06 -0.00 0.12 -0.04 3.68 3.82 1oibA1 PRO 126 HD3 -0.01 0.25 0.28 -0.04 3.65 4.13 1oibA1 SER 127 H 0.06 0.21 0.04 -0.55 8.46 8.22 1oibA1 SER 127 HA 0.08 0.05 0.73 -0.75 4.49 4.59 1oibA1 SER 127 HB2 0.04 0.01 0.18 -0.04 3.95 4.14 1oibA1 SER 127 HB3 0.04 0.01 0.20 -0.04 3.93 4.14 1oibA1 GLN 128 H 0.19 0.32 -0.39 -0.55 8.47 8.04 1oibA1 GLN 128 HA 0.10 0.18 0.86 -0.75 4.36 4.75 1oibA1 GLN 128 HB2 0.12 -0.01 -0.02 -0.04 2.15 2.20 1oibA1 GLN 128 HB3 0.31 -0.05 0.04 -0.04 2.02 2.28 1oibA1 GLN 128 HG2 0.19 -0.05 -0.04 -0.04 2.40 2.47 1oibA1 GLN 128 HG3 0.32 0.24 -0.17 -0.04 2.39 2.73 1oibA1 GLN 128 HE21 0.06 -0.01 -0.00 -0.04 6.97 6.98 1oibA1 GLN 128 HE22 0.07 -0.09 -0.13 -0.04 7.69 7.50 1oibA1 ASN 129 H 0.08 0.15 0.15 -0.55 8.53 8.37 1oibA1 ASN 129 HA -0.03 0.21 0.78 -0.75 4.76 4.97 1oibA1 ASN 129 HB2 0.03 -0.02 0.13 -0.04 2.88 2.98 1oibA1 ASN 129 HB3 -0.02 0.11 0.01 -0.04 2.79 2.85 1oibA1 ASN 129 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.93 1oibA1 ASN 129 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 1oibA1 ILE 130 H -0.20 0.66 0.35 -0.55 8.25 8.51 1oibA1 ILE 130 HA -0.19 0.30 0.58 -0.75 4.18 4.11 1oibA1 ILE 130 HB -0.37 0.05 0.08 -0.04 1.89 1.60 1oibA1 ILE 130 HG12 -2.52 0.03 -0.14 -0.04 1.49 -1.19 1oibA1 ILE 130 HG13 -0.94 -0.04 -0.21 -0.04 1.21 -0.02 1oibA1 ILE 130 HG23 -0.45 -0.02 -0.20 -0.04 0.93 0.23 1oibA1 ILE 130 HD13 -0.67 -0.06 -0.57 -0.04 0.88 -0.45 1oibA1 ALA 131 H 0.03 0.49 0.10 -0.55 8.40 8.48 1oibA1 ALA 131 HA -0.07 0.11 0.86 -0.75 4.34 4.48 1oibA1 ALA 131 HB3 0.00 0.00 -0.09 -0.04 1.41 1.28 1oibA1 VAL 132 H -0.14 0.13 0.11 -0.55 8.24 7.79 1oibA1 VAL 132 HA -0.20 0.28 0.79 -0.75 4.13 4.25 1oibA1 VAL 132 HB -0.23 -0.09 -0.04 -0.04 2.12 1.72 1oibA1 VAL 132 HG13 -0.79 0.01 -0.15 -0.04 0.97 -0.01 1oibA1 VAL 132 HG23 -0.30 0.04 -0.18 -0.04 0.95 0.47 1oibA1 VAL 133 H -0.13 0.51 0.25 -0.55 8.24 8.32 1oibA1 VAL 133 HA -0.24 0.28 0.74 -0.75 4.13 4.15 1oibA1 VAL 133 HB -0.10 -0.06 0.03 -0.04 2.12 1.95 1oibA1 VAL 133 HG13 -0.16 0.00 -0.14 -0.04 0.97 0.64 1oibA1 VAL 133 HG23 -0.15 0.01 -0.33 -0.04 0.95 0.44 1oibA1 ARG 134 H -0.30 0.66 0.13 -0.55 8.46 8.39 1oibA1 ARG 134 HA -0.18 0.06 0.83 -0.75 4.34 4.29 1oibA1 ARG 134 HB2 -2.10 -0.09 0.12 -0.04 1.90 -0.21 1oibA1 ARG 134 HB3 -0.58 0.02 0.05 -0.04 1.80 1.25 1oibA1 ARG 134 HG2 -0.48 0.16 -0.07 -0.04 1.67 1.24 1oibA1 ARG 134 HG3 -0.38 0.18 -0.14 -0.04 1.67 1.29 1oibA1 ARG 134 HD2 -0.43 -0.23 -0.46 -0.04 3.22 2.06 1oibA1 ARG 134 HD3 -1.32 0.04 -0.19 -0.04 3.22 1.71 1oibA1 ARG 135 H -0.30 0.11 0.14 -0.55 8.46 7.86 1oibA1 ARG 135 HA -0.16 0.14 0.71 -0.75 4.34 4.27 1oibA1 ARG 135 HB2 0.03 -0.03 0.05 -0.04 1.90 1.91 1oibA1 ARG 135 HB3 0.27 0.03 0.12 -0.04 1.80 2.19 1oibA1 ARG 135 HG2 0.14 -0.11 0.02 -0.04 1.67 1.67 1oibA1 ARG 135 HG3 0.07 0.09 -0.07 -0.04 1.67 1.72 1oibA1 ARG 135 HD2 -0.03 0.01 0.07 -0.04 3.22 3.23 1oibA1 ARG 135 HD3 -0.12 0.10 -0.09 -0.04 3.22 3.06 1oibA1 ALA 136 H -0.03 0.74 0.28 -0.55 8.40 8.83 1oibA1 ALA 136 HA 0.00 0.14 0.41 -0.75 4.34 4.15 1oibA1 ALA 136 HB3 0.02 -0.06 -0.33 -0.04 1.41 1.00 1oibA1 ASP 137 H 0.05 -0.08 0.12 -0.55 8.40 7.94 1oibA1 ASP 137 HA 0.09 0.18 0.63 -0.75 4.63 4.77 1oibA1 ASP 137 HB2 0.06 0.07 0.10 -0.04 2.71 2.90 1oibA1 ASP 137 HB3 0.05 0.02 0.11 -0.04 2.70 2.84 1oibA1 GLY 138 H 0.10 0.12 0.18 -0.55 8.43 8.27 1oibA1 GLY 138 HA2 0.16 0.32 0.47 -0.51 4.01 4.45 1oibA1 GLY 138 HA3 0.10 -0.03 0.31 -0.51 4.01 3.88 1oibA1 SER 139 H 0.19 0.67 0.47 -0.55 8.46 9.24 1oibA1 SER 139 HA 0.11 0.09 0.90 -0.75 4.49 4.83 1oibA1 SER 139 HB2 0.10 0.20 -0.37 -0.04 3.95 3.84 1oibA1 SER 139 HB3 0.15 0.02 0.07 -0.04 3.93 4.13 1oibA1 GLY 140 H 0.11 0.19 0.24 -0.55 8.43 8.42 1oibA1 GLY 140 HA2 0.25 0.12 0.43 -0.51 4.01 4.30 1oibA1 GLY 140 HA3 0.12 0.06 0.35 -0.51 4.01 4.03 1oibA1 ASP 141 H 0.10 0.08 -0.19 -0.55 8.40 7.84 1oibA1 ASP 141 HA 0.03 0.14 0.59 -0.75 4.63 4.64 1oibA1 ASP 141 HB2 0.15 -0.00 0.02 -0.04 2.71 2.83 1oibA1 ASP 141 HB3 0.19 0.11 -0.09 -0.04 2.70 2.87 1oibA1 SER 142 H 0.26 0.16 -0.15 -0.55 8.46 8.18 1oibA1 SER 142 HA 0.27 0.07 0.49 -0.75 4.49 4.57 1oibA1 SER 142 HB2 0.35 0.21 0.22 -0.04 3.95 4.69 1oibA1 SER 142 HB3 0.65 0.05 0.04 -0.04 3.93 4.63 1oibA1 PHE 143 H 0.30 0.24 -0.07 -0.55 8.34 8.26 1oibA1 PHE 143 HA 0.05 0.14 0.11 -0.75 4.62 4.17 1oibA1 PHE 143 HB2 0.05 -0.07 -0.17 -0.04 3.15 2.92 1oibA1 PHE 143 HB3 0.05 0.02 0.11 -0.04 3.06 3.20 1oibA1 PHE 143 HD2 0.02 -0.08 -0.02 -0.04 7.28 7.17 1oibA1 PHE 143 HE2 0.01 0.03 -0.08 -0.04 7.38 7.30 1oibA1 PHE 143 HZ -0.00 0.07 -0.07 -0.04 7.32 7.28 1oibA1 VAL 144 H 0.02 0.32 -0.40 -0.55 8.24 7.63 1oibA1 VAL 144 HA -0.35 0.05 0.33 -0.75 4.13 3.41 1oibA1 VAL 144 HB -0.04 -0.01 0.14 -0.04 2.12 2.17 1oibA1 VAL 144 HG13 -0.07 0.00 -0.27 -0.04 0.97 0.59 1oibA1 VAL 144 HG23 -0.15 -0.00 0.01 -0.04 0.95 0.77 1oibA1 PHE 145 H 0.08 0.46 -0.22 -0.55 8.34 8.10 1oibA1 PHE 145 HA -0.17 0.06 0.51 -0.75 4.62 4.26 1oibA1 PHE 145 HB2 -0.42 0.00 0.06 -0.04 3.15 2.75 1oibA1 PHE 145 HB3 -0.48 0.04 0.16 -0.04 3.06 2.73 1oibA1 PHE 145 HD2 -0.38 0.01 -0.06 -0.04 7.28 6.81 1oibA1 PHE 145 HE2 -0.70 0.04 -0.08 -0.04 7.38 6.60 1oibA1 PHE 145 HZ -0.56 0.04 -0.09 -0.04 7.32 6.67 1oibA1 THR 146 H 0.05 0.67 0.00 -0.55 8.28 8.46 1oibA1 THR 146 HA -0.31 0.01 0.43 -0.75 4.39 3.77 1oibA1 THR 146 HB 0.34 0.29 0.12 -0.04 4.32 5.03 1oibA1 THR 146 HG23 0.27 -0.02 0.01 -0.04 1.22 1.44 1oibA1 SER 147 H -0.09 0.38 -0.34 -0.55 8.46 7.86 1oibA1 SER 147 HA -0.05 0.03 0.41 -0.75 4.49 4.12 1oibA1 SER 147 HB2 -0.22 0.13 0.14 -0.04 3.95 3.95 1oibA1 SER 147 HB3 -0.16 -0.03 -0.01 -0.04 3.93 3.70 1oibA1 TYR 148 H -0.11 0.35 -0.30 -0.55 8.29 7.68 1oibA1 TYR 148 HA -0.22 0.02 0.21 -0.75 4.56 3.81 1oibA1 TYR 148 HB2 -0.24 0.01 0.15 -0.04 3.06 2.94 1oibA1 TYR 148 HB3 -0.50 0.19 0.20 -0.04 2.98 2.83 1oibA1 TYR 148 HD2 -0.37 0.01 -0.04 -0.04 7.15 6.71 1oibA1 TYR 148 HE2 -0.22 -0.01 -0.03 -0.04 6.85 6.55 1oibA1 LEU 149 H -0.58 0.53 -0.03 -0.55 8.37 7.74 1oibA1 LEU 149 HA -0.75 -0.02 0.47 -0.75 4.35 3.29 1oibA1 LEU 149 HB2 -1.31 0.10 0.07 -0.04 1.64 0.46 1oibA1 LEU 149 HB3 -1.17 -0.09 0.00 -0.04 1.64 0.35 1oibA1 LEU 149 HG -1.27 0.11 0.01 -0.04 1.64 0.46 1oibA1 LEU 149 HD13 -1.49 -0.01 -0.08 -0.04 0.93 -0.69 1oibA1 LEU 149 HD23 -0.53 -0.03 -0.08 -0.04 0.89 0.21 1oibA1 ALA 150 H -0.23 0.67 -0.31 -0.55 8.40 7.98 1oibA1 ALA 150 HA 0.12 -0.08 0.31 -0.75 4.34 3.94 1oibA1 ALA 150 HB3 0.06 0.03 0.03 -0.04 1.41 1.49 1oibA1 LYS 151 H -0.25 0.36 -0.38 -0.55 8.42 7.60 1oibA1 LYS 151 HA -0.11 0.08 0.54 -0.75 4.32 4.07 1oibA1 LYS 151 HB2 -0.27 0.13 0.09 -0.04 1.87 1.78 1oibA1 LYS 151 HB3 -0.16 -0.03 -0.04 -0.04 1.79 1.52 1oibA1 LYS 151 HG2 -0.09 -0.05 -0.01 -0.04 1.46 1.27 1oibA1 LYS 151 HG3 -0.12 0.08 -0.02 -0.04 1.46 1.36 1oibA1 LYS 151 HD2 -0.10 -0.03 -0.16 -0.04 1.69 1.36 1oibA1 LYS 151 HD3 -0.09 0.02 -0.04 -0.04 1.68 1.54 1oibA1 LYS 151 HE2 -0.07 -0.06 -0.03 -0.04 2.99 2.79 1oibA1 LYS 151 HE3 -0.08 -0.10 -0.08 -0.04 2.99 2.69 1oibA1 VAL 152 H -0.43 0.30 -0.06 -0.55 8.24 7.51 1oibA1 VAL 152 HA -0.20 0.19 0.69 -0.75 4.13 4.05 1oibA1 VAL 152 HB -0.27 -0.24 0.04 -0.04 2.12 1.61 1oibA1 VAL 152 HG13 -0.53 0.05 0.01 -0.04 0.97 0.45 1oibA1 VAL 152 HG23 -0.61 0.03 -0.06 -0.04 0.95 0.28 1oibA1 ASN 153 H -0.19 0.69 -0.09 -0.55 8.53 8.40 1oibA1 ASN 153 HA -0.07 0.09 0.95 -0.75 4.76 4.98 1oibA1 ASN 153 HB2 -0.15 0.05 0.02 -0.04 2.88 2.76 1oibA1 ASN 153 HB3 -0.02 0.01 0.12 -0.04 2.79 2.86 1oibA1 ASN 153 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 1oibA1 ASN 153 HD22 -0.04 0.02 0.19 -0.04 7.74 7.87 1oibA1 GLU 154 H -0.02 0.16 0.09 -0.55 8.60 8.29 1oibA1 GLU 154 HA -0.01 0.20 0.30 -0.75 4.29 4.02 1oibA1 GLU 154 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.12 1oibA1 GLU 154 HB3 -0.01 0.04 0.00 -0.04 1.99 1.98 1oibA1 GLU 154 HG2 -0.03 0.03 0.00 -0.04 2.34 2.30 1oibA1 GLU 154 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 1oibA1 GLU 155 H 0.04 0.03 -0.16 -0.55 8.60 7.95 1oibA1 GLU 155 HA 0.02 0.15 0.43 -0.75 4.29 4.14 1oibA1 GLU 155 HB2 0.03 0.01 0.05 -0.04 2.09 2.13 1oibA1 GLU 155 HB3 0.08 -0.04 0.02 -0.04 1.99 2.01 1oibA1 GLU 155 HG2 0.03 0.02 -0.24 -0.04 2.34 2.10 1oibA1 GLU 155 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 1oibA1 TRP 156 H 0.23 0.09 -0.14 -0.55 7.97 7.60 1oibA1 TRP 156 HA -0.04 0.08 0.36 -0.75 4.62 4.27 1oibA1 TRP 156 HB2 -0.05 -0.02 0.04 -0.04 3.23 3.15 1oibA1 TRP 156 HB3 -0.10 0.15 -0.06 -0.04 3.23 3.17 1oibA1 TRP 156 HD1 -0.13 0.01 -0.40 -0.04 7.22 6.66 1oibA1 TRP 156 HE1 -0.18 0.25 0.00 -0.04 10.20 10.23 1oibA1 TRP 156 HE3 0.05 0.00 -0.06 -0.04 7.59 7.55 1oibA1 TRP 156 HZ2 -0.27 -0.04 -0.06 -0.04 7.44 7.04 1oibA1 TRP 156 HZ3 0.31 0.16 -0.19 -0.04 7.13 7.37 1oibA1 TRP 156 HH2 0.58 -0.00 -0.03 -0.04 7.19 7.69 1oibA1 LYS 157 H 0.16 0.37 -0.30 -0.55 8.42 8.10 1oibA1 LYS 157 HA 0.08 -0.04 0.48 -0.75 4.32 4.08 1oibA1 LYS 157 HB2 0.04 0.27 0.22 -0.04 1.87 2.37 1oibA1 LYS 157 HB3 0.02 0.14 0.13 -0.04 1.79 2.03 1oibA1 LYS 157 HG2 -0.01 -0.05 -0.10 -0.04 1.46 1.25 1oibA1 LYS 157 HG3 0.00 -0.04 0.05 -0.04 1.46 1.44 1oibA1 LYS 157 HD2 -0.01 0.05 0.03 -0.04 1.69 1.72 1oibA1 LYS 157 HD3 -0.02 -0.06 -0.05 -0.04 1.68 1.51 1oibA1 LYS 157 HE2 -0.03 -0.06 0.00 -0.04 2.99 2.87 1oibA1 LYS 157 HE3 -0.02 -0.08 -0.01 -0.04 2.99 2.84 1oibA1 ASN 158 H -0.01 0.25 -0.30 -0.55 8.53 7.92 1oibA1 ASN 158 HA -0.06 0.13 0.47 -0.75 4.76 4.55 1oibA1 ASN 158 HB2 -0.03 0.05 0.14 -0.04 2.88 3.00 1oibA1 ASN 158 HB3 -0.04 -0.04 0.09 -0.04 2.79 2.76 1oibA1 ASN 158 HD21 -0.02 -0.08 0.03 -0.04 7.03 6.93 1oibA1 ASN 158 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.69 1oibA1 ASN 159 H -0.16 0.17 -0.18 -0.55 8.53 7.81 1oibA1 ASN 159 HA -0.13 0.23 1.08 -0.75 4.76 5.19 1oibA1 ASN 159 HB2 -0.15 -0.02 -0.01 -0.04 2.88 2.66 1oibA1 ASN 159 HB3 -0.13 -0.01 0.05 -0.04 2.79 2.66 1oibA1 ASN 159 HD21 -0.04 -0.07 -0.09 -0.04 7.03 6.80 1oibA1 ASN 159 HD22 -0.05 0.41 0.01 -0.04 7.74 8.06 1oibA1 VAL 160 H -0.46 0.31 0.18 -0.55 8.24 7.72 1oibA1 VAL 160 HA -0.41 0.15 0.87 -0.75 4.13 3.99 1oibA1 VAL 160 HB -0.68 0.17 0.09 -0.04 2.12 1.66 1oibA1 VAL 160 HG13 -0.86 -0.00 -0.09 -0.04 0.97 -0.02 1oibA1 VAL 160 HG23 -1.85 -0.04 -0.17 -0.04 0.95 -1.15 1oibA1 GLY 161 H -0.55 0.58 0.27 -0.55 8.43 8.19 1oibA1 GLY 161 HA2 -0.07 0.03 0.38 -0.51 4.01 3.84 1oibA1 GLY 161 HA3 -0.14 0.05 0.41 -0.51 4.01 3.82 1oibA1 THR 162 H -0.01 0.19 0.18 -0.55 8.28 8.09 1oibA1 THR 162 HA 0.10 0.19 0.94 -0.75 4.39 4.86 1oibA1 THR 162 HB 0.13 0.00 -0.45 -0.04 4.32 3.96 1oibA1 THR 162 HG23 0.07 -0.00 -0.08 -0.04 1.22 1.17 1oibA1 GLY 163 H 0.20 0.28 0.10 -0.55 8.43 8.46 1oibA1 GLY 163 HA2 -0.13 0.01 0.31 -0.51 4.01 3.69 1oibA1 GLY 163 HA3 -0.06 0.21 0.45 -0.51 4.01 4.10 1oibA1 SER 164 H -0.09 0.20 0.10 -0.55 8.46 8.12 1oibA1 SER 164 HA 0.18 0.10 0.53 -0.75 4.49 4.55 1oibA1 SER 164 HB2 -0.01 0.09 0.06 -0.04 3.95 4.05 1oibA1 SER 164 HB3 0.08 -0.08 -0.07 -0.04 3.93 3.81 1oibA1 THR 165 H 0.01 0.25 -0.33 -0.55 8.28 7.66 1oibA1 THR 165 HA 0.22 0.14 0.59 -0.75 4.39 4.59 1oibA1 THR 165 HB 0.07 0.15 -0.02 -0.04 4.32 4.48 1oibA1 THR 165 HG23 0.14 0.00 -0.03 -0.04 1.22 1.30 1oibA1 VAL 166 H -0.33 0.18 0.05 -0.55 8.24 7.59 1oibA1 VAL 166 HA -0.26 0.25 0.65 -0.75 4.13 4.02 1oibA1 VAL 166 HB -0.54 0.11 -0.02 -0.04 2.12 1.64 1oibA1 VAL 166 HG13 -0.24 0.03 -0.44 -0.04 0.97 0.29 1oibA1 VAL 166 HG23 -1.45 -0.01 -0.25 -0.04 0.95 -0.80 1oibA1 LYS 167 H -0.35 0.28 0.03 -0.55 8.42 7.82 1oibA1 LYS 167 HA -0.07 0.10 0.66 -0.75 4.32 4.24 1oibA1 LYS 167 HB2 -0.21 0.04 0.21 -0.04 1.87 1.87 1oibA1 LYS 167 HB3 -0.12 0.07 0.10 -0.04 1.79 1.79 1oibA1 LYS 167 HG2 -0.09 -0.06 -0.06 -0.04 1.46 1.21 1oibA1 LYS 167 HG3 -0.09 0.02 0.02 -0.04 1.46 1.37 1oibA1 LYS 167 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 1oibA1 LYS 167 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.55 1oibA1 LYS 167 HE2 -0.05 -0.02 -0.00 -0.04 2.99 2.88 1oibA1 LYS 167 HE3 -0.04 0.06 -0.05 -0.04 2.99 2.91 1oibA1 TRP 168 H 0.14 0.24 -0.08 -0.55 7.97 7.72 1oibA1 TRP 168 HA 0.04 0.06 0.38 -0.75 4.62 4.34 1oibA1 TRP 168 HB2 0.08 0.01 0.04 -0.04 3.23 3.32 1oibA1 TRP 168 HB3 0.18 0.15 0.03 -0.04 3.23 3.55 1oibA1 TRP 168 HD1 0.09 0.05 0.07 -0.04 7.22 7.39 1oibA1 TRP 168 HE1 0.15 0.01 0.07 -0.04 10.20 10.39 1oibA1 TRP 168 HE3 0.65 0.14 0.01 -0.04 7.59 8.35 1oibA1 TRP 168 HZ2 0.28 -0.05 0.03 -0.04 7.44 7.65 1oibA1 TRP 168 HZ3 0.58 0.00 -0.02 -0.04 7.13 7.66 1oibA1 TRP 168 HH2 0.26 -0.08 0.03 -0.04 7.19 7.37 1oibA1 PRO 169 HA 0.05 0.05 0.50 -0.51 4.44 4.53 1oibA1 PRO 169 HB2 0.17 0.07 0.09 -0.04 2.28 2.57 1oibA1 PRO 169 HB3 0.05 0.01 0.06 -0.04 2.02 2.10 1oibA1 PRO 169 HG2 -0.03 -0.06 0.08 -0.04 2.03 1.98 1oibA1 PRO 169 HG3 -0.12 0.09 0.07 -0.04 2.03 2.03 1oibA1 PRO 169 HD2 0.39 0.12 0.25 -0.04 3.68 4.40 1oibA1 PRO 169 HD3 -0.13 0.21 0.31 -0.04 3.65 4.00 1oibA1 ILE 170 H 0.23 0.24 0.03 -0.55 8.25 8.20 1oibA1 ILE 170 HA 0.05 0.18 0.55 -0.75 4.18 4.20 1oibA1 ILE 170 HB -0.03 -0.08 -0.00 -0.04 1.89 1.74 1oibA1 ILE 170 HG12 0.08 0.00 -0.50 -0.04 1.49 1.03 1oibA1 ILE 170 HG13 0.10 0.13 -0.10 -0.04 1.21 1.30 1oibA1 ILE 170 HG23 0.00 0.02 -0.02 -0.04 0.93 0.89 1oibA1 ILE 170 HD13 -0.04 -0.07 -0.20 -0.04 0.88 0.53 1oibA1 GLY 171 H -0.05 0.08 0.05 -0.55 8.43 7.97 1oibA1 GLY 171 HA2 -0.13 0.03 0.44 -0.51 4.01 3.84 1oibA1 GLY 171 HA3 -0.15 0.05 0.35 -0.51 4.01 3.75 1oibA1 LEU 172 H -0.22 0.43 0.27 -0.55 8.37 8.30 1oibA1 LEU 172 HA -0.19 0.04 0.43 -0.75 4.35 3.88 1oibA1 LEU 172 HB2 -0.57 -0.02 0.02 -0.04 1.64 1.03 1oibA1 LEU 172 HB3 -0.63 -0.01 0.01 -0.04 1.64 0.97 1oibA1 LEU 172 HG -0.25 -0.01 0.10 -0.04 1.64 1.44 1oibA1 LEU 172 HD13 -0.60 0.01 -0.06 -0.04 0.93 0.23 1oibA1 LEU 172 HD23 -0.20 -0.00 0.00 -0.04 0.89 0.65 1oibA1 GLY 173 H -0.15 0.18 0.12 -0.55 8.43 8.03 1oibA1 GLY 173 HA2 -0.21 0.29 0.74 -0.51 4.01 4.32 1oibA1 GLY 173 HA3 -0.11 0.02 0.18 -0.51 4.01 3.59 1oibA1 GLY 174 H -0.10 0.51 0.17 -0.55 8.43 8.46 1oibA1 GLY 174 HA2 0.19 0.20 0.83 -0.51 4.01 4.73 1oibA1 GLY 174 HA3 0.14 0.07 0.04 -0.51 4.01 3.75 1oibA1 LYS 175 H 0.06 0.24 0.17 -0.55 8.42 8.35 1oibA1 LYS 175 HA 0.03 -0.10 0.76 -0.75 4.32 4.25 1oibA1 LYS 175 HB2 0.04 0.09 0.14 -0.04 1.87 2.10 1oibA1 LYS 175 HB3 0.03 0.03 0.22 -0.04 1.79 2.03 1oibA1 LYS 175 HG2 0.03 -0.03 -0.06 -0.04 1.46 1.36 1oibA1 LYS 175 HG3 0.03 -0.05 0.07 -0.04 1.46 1.48 1oibA1 LYS 175 HD2 0.03 0.04 0.03 -0.04 1.69 1.75 1oibA1 LYS 175 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 1oibA1 LYS 175 HE2 0.03 -0.03 0.00 -0.04 2.99 2.95 1oibA1 LYS 175 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 1oibA1 GLY 176 H 0.01 0.09 0.23 -0.55 8.43 8.22 1oibA1 GLY 176 HA2 -0.01 0.05 0.42 -0.51 4.01 3.95 1oibA1 GLY 176 HA3 0.01 0.11 0.43 -0.51 4.01 4.05 1oibA1 ASN 177 H -0.10 0.16 0.17 -0.55 8.53 8.22 1oibA1 ASN 177 HA -0.13 0.13 0.39 -0.75 4.76 4.39 1oibA1 ASN 177 HB2 -0.32 0.04 0.08 -0.04 2.88 2.64 1oibA1 ASN 177 HB3 -0.15 0.09 0.10 -0.04 2.79 2.79 1oibA1 ASN 177 HD21 -0.38 -0.02 0.09 -0.04 7.03 6.67 1oibA1 ASN 177 HD22 -0.47 0.02 0.13 -0.04 7.74 7.38 1oibA1 ASP 178 H 0.03 -0.07 -0.57 -0.55 8.40 7.24 1oibA1 ASP 178 HA 0.05 0.12 0.42 -0.75 4.63 4.47 1oibA1 ASP 178 HB2 0.02 0.08 0.13 -0.04 2.71 2.90 1oibA1 ASP 178 HB3 0.01 0.07 -0.05 -0.04 2.70 2.70 1oibA1 GLY 179 H 0.01 0.54 0.00 -0.55 8.43 8.44 1oibA1 GLY 179 HA2 -0.01 0.05 0.40 -0.51 4.01 3.93 1oibA1 GLY 179 HA3 0.05 -0.14 0.23 -0.51 4.01 3.64 1oibA1 ILE 180 H -0.02 0.34 -0.37 -0.55 8.25 7.65 1oibA1 ILE 180 HA 0.03 0.08 0.28 -0.75 4.18 3.82 1oibA1 ILE 180 HB -0.13 -0.09 0.02 -0.04 1.89 1.65 1oibA1 ILE 180 HG12 -0.29 0.13 -0.26 -0.04 1.49 1.03 1oibA1 ILE 180 HG13 -0.13 -0.10 -0.15 -0.04 1.21 0.78 1oibA1 ILE 180 HG23 -0.15 0.06 -0.28 -0.04 0.93 0.52 1oibA1 ILE 180 HD13 -0.40 0.01 -0.18 -0.04 0.88 0.27 1oibA1 ALA 181 H -0.01 0.33 -0.14 -0.55 8.40 8.03 1oibA1 ALA 181 HA 0.02 0.03 0.22 -0.75 4.34 3.85 1oibA1 ALA 181 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1oibA1 ALA 182 H -0.00 0.53 -0.24 -0.55 8.40 8.15 1oibA1 ALA 182 HA -0.04 0.01 0.40 -0.75 4.34 3.96 1oibA1 ALA 182 HB3 -0.11 0.00 0.07 -0.04 1.41 1.33 1oibA1 PHE 183 H 0.10 0.50 -0.16 -0.55 8.34 8.23 1oibA1 PHE 183 HA -0.01 -0.01 0.36 -0.75 4.62 4.21 1oibA1 PHE 183 HB2 -0.04 0.17 0.13 -0.04 3.15 3.37 1oibA1 PHE 183 HB3 -0.03 -0.02 -0.17 -0.04 3.06 2.81 1oibA1 PHE 183 HD2 -0.03 0.08 -0.04 -0.04 7.28 7.25 1oibA1 PHE 183 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.27 1oibA1 PHE 183 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 1oibA1 VAL 184 H 0.12 0.47 -0.22 -0.55 8.24 8.06 1oibA1 VAL 184 HA 0.08 0.00 0.25 -0.75 4.13 3.72 1oibA1 VAL 184 HB 0.04 0.04 -0.01 -0.04 2.12 2.15 1oibA1 VAL 184 HG13 0.05 0.01 -0.38 -0.04 0.97 0.61 1oibA1 VAL 184 HG23 0.04 0.06 -0.20 -0.04 0.95 0.80 1oibA1 GLN 185 H 0.03 0.64 -0.18 -0.55 8.47 8.42 1oibA1 GLN 185 HA 0.01 0.02 0.44 -0.75 4.36 4.07 1oibA1 GLN 185 HB2 -0.01 0.07 0.18 -0.04 2.15 2.36 1oibA1 GLN 185 HB3 -0.01 -0.07 0.03 -0.04 2.02 1.94 1oibA1 GLN 185 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 1oibA1 GLN 185 HG3 0.00 0.04 -0.03 -0.04 2.39 2.37 1oibA1 GLN 185 HE21 -0.01 -0.07 -0.07 -0.04 6.97 6.78 1oibA1 GLN 185 HE22 -0.01 0.06 -0.08 -0.04 7.69 7.63 1oibA1 ARG 186 H 0.02 0.53 -0.08 -0.55 8.46 8.39 1oibA1 ARG 186 HA 0.01 -0.02 0.24 -0.75 4.34 3.82 1oibA1 ARG 186 HB2 0.02 0.04 0.15 -0.04 1.90 2.07 1oibA1 ARG 186 HB3 0.01 -0.09 0.13 -0.04 1.80 1.81 1oibA1 ARG 186 HG2 -0.04 -0.08 0.03 -0.04 1.67 1.54 1oibA1 ARG 186 HG3 -0.03 -0.05 0.03 -0.04 1.67 1.58 1oibA1 ARG 186 HD2 -0.10 -0.10 -0.02 -0.04 3.22 2.96 1oibA1 ARG 186 HD3 -0.12 0.34 -0.22 -0.04 3.22 3.18 1oibA1 LEU 187 H 0.07 0.33 -0.57 -0.55 8.37 7.65 1oibA1 LEU 187 HA 0.05 0.17 1.04 -0.75 4.35 4.86 1oibA1 LEU 187 HB2 0.11 -0.04 -0.21 -0.04 1.64 1.45 1oibA1 LEU 187 HB3 0.09 0.00 0.00 -0.04 1.64 1.69 1oibA1 LEU 187 HG 0.07 0.05 -0.47 -0.04 1.64 1.25 1oibA1 LEU 187 HD13 0.05 -0.00 0.04 -0.04 0.93 0.97 1oibA1 LEU 187 HD23 0.03 -0.04 -0.11 -0.04 0.89 0.73 1oibA1 PRO 188 HA 0.04 0.04 0.47 -0.51 4.44 4.48 1oibA1 PRO 188 HB2 0.05 -0.02 0.13 -0.04 2.28 2.40 1oibA1 PRO 188 HB3 0.03 -0.03 0.08 -0.04 2.02 2.06 1oibA1 PRO 188 HG2 0.02 -0.01 0.09 -0.04 2.03 2.10 1oibA1 PRO 188 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 1oibA1 PRO 188 HD2 0.04 0.06 0.24 -0.04 3.68 3.98 1oibA1 PRO 188 HD3 0.03 0.25 0.14 -0.04 3.65 4.04 1oibA1 GLY 189 H 0.08 0.75 0.46 -0.55 8.43 9.17 1oibA1 GLY 189 HA2 0.43 -0.10 0.45 -0.51 4.01 4.28 1oibA1 GLY 189 HA3 0.29 0.24 0.81 -0.51 4.01 4.84 1oibA1 ALA 190 H 0.14 0.47 0.05 -0.55 8.40 8.51 1oibA1 ALA 190 HA 0.14 0.05 0.66 -0.75 4.34 4.43 1oibA1 ALA 190 HB3 0.08 0.01 0.01 -0.04 1.41 1.47 1oibA1 ILE 191 H 0.08 0.66 0.33 -0.55 8.25 8.77 1oibA1 ILE 191 HA 0.19 0.34 0.96 -0.75 4.18 4.91 1oibA1 ILE 191 HB 0.53 0.03 -0.22 -0.04 1.89 2.19 1oibA1 ILE 191 HG12 0.33 -0.08 -0.41 -0.04 1.49 1.29 1oibA1 ILE 191 HG13 0.27 0.05 -0.23 -0.04 1.21 1.26 1oibA1 ILE 191 HG23 0.05 -0.02 -0.06 -0.04 0.93 0.87 1oibA1 ILE 191 HD13 0.41 -0.02 -0.18 -0.04 0.88 1.05 1oibA1 GLY 192 H 0.10 0.60 0.22 -0.55 8.43 8.79 1oibA1 GLY 192 HA2 0.05 0.23 0.91 -0.51 4.01 4.69 1oibA1 GLY 192 HA3 -0.07 0.00 0.29 -0.51 4.01 3.72 1oibA1 TYR 193 H -0.16 0.18 0.17 -0.55 8.29 7.93 1oibA1 TYR 193 HA -0.15 0.18 0.76 -0.75 4.56 4.60 1oibA1 TYR 193 HB2 -0.55 -0.01 -0.08 -0.04 3.06 2.38 1oibA1 TYR 193 HB3 -1.21 0.02 0.03 -0.04 2.98 1.78 1oibA1 TYR 193 HD2 -0.48 0.02 -0.11 -0.04 7.15 6.54 1oibA1 TYR 193 HE2 -0.11 -0.07 -0.06 -0.04 6.85 6.57 1oibA1 VAL 194 H 0.03 0.83 0.39 -0.55 8.24 8.94 1oibA1 VAL 194 HA -0.11 -0.00 0.77 -0.75 4.13 4.03 1oibA1 VAL 194 HB -0.07 0.10 -0.30 -0.04 2.12 1.80 1oibA1 VAL 194 HG13 0.04 0.05 -0.13 -0.04 0.97 0.89 1oibA1 VAL 194 HG23 -0.04 -0.02 0.06 -0.04 0.95 0.91 1oibA1 GLU 195 H -0.14 0.04 0.18 -0.55 8.60 8.13 1oibA1 GLU 195 HA -0.00 0.18 0.67 -0.75 4.29 4.38 1oibA1 GLU 195 HB2 -0.04 -0.14 0.12 -0.04 2.09 1.99 1oibA1 GLU 195 HB3 0.06 0.02 0.18 -0.04 1.99 2.21 1oibA1 GLU 195 HG2 -0.14 0.02 0.10 -0.04 2.34 2.28 1oibA1 GLU 195 HG3 -0.44 -0.03 0.15 -0.04 2.34 1.98 1oibA1 TYR 196 H 0.11 0.75 0.46 -0.55 8.29 9.06 1oibA1 TYR 196 HA -0.00 0.09 0.37 -0.75 4.56 4.26 1oibA1 TYR 196 HB2 -0.06 -0.01 -0.03 -0.04 3.06 2.92 1oibA1 TYR 196 HB3 -0.02 -0.04 0.15 -0.04 2.98 3.03 1oibA1 TYR 196 HD2 -0.08 0.04 -0.12 -0.04 7.15 6.95 1oibA1 TYR 196 HE2 -0.21 0.12 -0.03 -0.04 6.85 6.69 1oibA1 ALA 197 H 0.18 0.01 -0.06 -0.55 8.40 7.98 1oibA1 ALA 197 HA -0.04 0.16 0.50 -0.75 4.34 4.20 1oibA1 ALA 197 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1oibA1 TYR 198 H 0.56 -0.03 -0.19 -0.55 8.29 8.08 1oibA1 TYR 198 HA -0.05 0.07 0.16 -0.75 4.56 4.00 1oibA1 TYR 198 HB2 -0.02 -0.00 0.04 -0.04 3.06 3.04 1oibA1 TYR 198 HB3 -0.02 0.09 -0.07 -0.04 2.98 2.93 1oibA1 TYR 198 HD2 -0.01 -0.04 -0.01 -0.04 7.15 7.05 1oibA1 TYR 198 HE2 0.03 0.01 0.01 -0.04 6.85 6.87 1oibA1 ALA 199 H 0.09 0.38 -0.31 -0.55 8.40 8.02 1oibA1 ALA 199 HA 0.03 0.01 0.27 -0.75 4.34 3.89 1oibA1 ALA 199 HB3 0.03 0.02 -0.03 -0.04 1.41 1.40 1oibA1 LYS 200 H -0.18 0.46 -0.29 -0.55 8.42 7.86 1oibA1 LYS 200 HA -0.14 0.05 0.38 -0.75 4.32 3.86 1oibA1 LYS 200 HB2 -0.37 0.21 0.25 -0.04 1.87 1.92 1oibA1 LYS 200 HB3 -0.19 -0.03 0.04 -0.04 1.79 1.56 1oibA1 LYS 200 HG2 -0.22 -0.01 0.04 -0.04 1.46 1.23 1oibA1 LYS 200 HG3 -0.98 -0.00 0.04 -0.04 1.46 0.47 1oibA1 LYS 200 HD2 -0.19 -0.04 0.00 -0.04 1.69 1.42 1oibA1 LYS 200 HD3 -0.13 0.01 -0.03 -0.04 1.68 1.50 1oibA1 LYS 200 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 1oibA1 LYS 200 HE3 -0.04 0.02 0.01 -0.04 2.99 2.94 1oibA1 GLN 201 H -0.11 0.30 0.05 -0.55 8.47 8.16 1oibA1 GLN 201 HA -0.07 0.18 0.74 -0.75 4.36 4.45 1oibA1 GLN 201 HB2 -0.07 0.00 0.20 -0.04 2.15 2.24 1oibA1 GLN 201 HB3 -0.08 -0.01 0.09 -0.04 2.02 1.98 1oibA1 GLN 201 HG2 -0.10 0.01 -0.07 -0.04 2.40 2.20 1oibA1 GLN 201 HG3 -0.09 -0.02 0.02 -0.04 2.39 2.26 1oibA1 GLN 201 HE21 -0.18 -0.06 -0.10 -0.04 6.97 6.60 1oibA1 GLN 201 HE22 -0.13 0.00 -0.03 -0.04 7.69 7.50 1oibA1 ASN 202 H -0.06 0.29 -0.80 -0.55 8.53 7.41 1oibA1 ASN 202 HA -0.04 0.13 0.78 -0.75 4.76 4.87 1oibA1 ASN 202 HB2 -0.02 0.16 -0.02 -0.04 2.88 2.96 1oibA1 ASN 202 HB3 -0.02 -0.07 0.09 -0.04 2.79 2.75 1oibA1 ASN 202 HD21 -0.07 -0.08 -0.08 -0.04 7.03 6.75 1oibA1 ASN 202 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.62 1oibA1 ASN 203 H -0.06 0.28 -0.09 -0.55 8.53 8.12 1oibA1 ASN 203 HA -0.08 0.11 0.38 -0.75 4.76 4.42 1oibA1 ASN 203 HB2 -0.05 0.02 -0.09 -0.04 2.88 2.72 1oibA1 ASN 203 HB3 -0.07 -0.04 0.13 -0.04 2.79 2.77 1oibA1 ASN 203 HD21 -0.06 -0.04 0.04 -0.04 7.03 6.93 1oibA1 ASN 203 HD22 -0.08 0.01 0.08 -0.04 7.74 7.71 1oibA1 LEU 204 H -0.04 0.53 -0.04 -0.55 8.37 8.27 1oibA1 LEU 204 HA -0.02 0.09 0.53 -0.75 4.35 4.20 1oibA1 LEU 204 HB2 0.01 -0.05 0.13 -0.04 1.64 1.70 1oibA1 LEU 204 HB3 0.03 -0.01 -0.08 -0.04 1.64 1.54 1oibA1 LEU 204 HG 0.03 -0.15 -0.07 -0.04 1.64 1.41 1oibA1 LEU 204 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1oibA1 LEU 204 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.75 1oibA1 ALA 205 H -0.04 0.21 0.22 -0.55 8.40 8.25 1oibA1 ALA 205 HA -0.21 0.04 0.77 -0.75 4.34 4.19 1oibA1 ALA 205 HB3 -0.09 0.06 0.17 -0.04 1.41 1.51 1oibA1 TYR 206 H -0.36 0.05 0.21 -0.55 8.29 7.64 1oibA1 TYR 206 HA 0.05 0.45 1.00 -0.75 4.56 5.31 1oibA1 TYR 206 HB2 0.07 -0.10 0.15 -0.04 3.06 3.15 1oibA1 TYR 206 HB3 0.02 -0.01 -0.21 -0.04 2.98 2.74 1oibA1 TYR 206 HD2 -0.02 0.02 -0.26 -0.04 7.15 6.86 1oibA1 TYR 206 HE2 -0.05 -0.00 -0.05 -0.04 6.85 6.71 1oibA1 THR 207 H 0.32 0.07 0.26 -0.55 8.28 8.37 1oibA1 THR 207 HA 0.21 0.19 1.08 -0.75 4.39 5.12 1oibA1 THR 207 HB 0.18 0.15 0.03 -0.04 4.32 4.65 1oibA1 THR 207 HG23 0.17 0.02 -0.15 -0.04 1.22 1.22 1oibA1 LYS 208 H 0.20 0.78 0.31 -0.55 8.42 9.15 1oibA1 LYS 208 HA 0.37 0.16 0.91 -0.75 4.32 5.01 1oibA1 LYS 208 HB2 0.14 -0.01 0.02 -0.04 1.87 1.98 1oibA1 LYS 208 HB3 0.17 -0.04 -0.02 -0.04 1.79 1.86 1oibA1 LYS 208 HG2 0.18 -0.12 -0.08 -0.04 1.46 1.40 1oibA1 LYS 208 HG3 0.15 0.29 -0.12 -0.04 1.46 1.74 1oibA1 LYS 208 HD2 0.09 0.01 -0.13 -0.04 1.69 1.62 1oibA1 LYS 208 HD3 0.11 -0.13 -0.28 -0.04 1.68 1.34 1oibA1 LYS 208 HE2 0.08 -0.12 -0.07 -0.04 2.99 2.83 1oibA1 LYS 208 HE3 0.10 0.09 0.00 -0.04 2.99 3.14 1oibA1 LEU 209 H 0.21 0.62 0.37 -0.55 8.37 9.03 1oibA1 LEU 209 HA 0.02 0.04 0.83 -0.75 4.35 4.49 1oibA1 LEU 209 HB2 -0.77 -0.01 -0.03 -0.04 1.64 0.80 1oibA1 LEU 209 HB3 -0.36 0.09 -0.12 -0.04 1.64 1.21 1oibA1 LEU 209 HG 0.07 0.02 -0.39 -0.04 1.64 1.30 1oibA1 LEU 209 HD13 -0.76 -0.01 -0.11 -0.04 0.93 0.00 1oibA1 LEU 209 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 1oibA1 ILE 210 H -0.01 0.22 0.08 -0.55 8.25 7.99 1oibA1 ILE 210 HA 0.00 0.07 0.62 -0.75 4.18 4.12 1oibA1 ILE 210 HB 0.00 -0.20 0.24 -0.04 1.89 1.90 1oibA1 ILE 210 HG12 0.03 0.21 0.13 -0.04 1.49 1.82 1oibA1 ILE 210 HG13 0.02 -0.08 0.09 -0.04 1.21 1.19 1oibA1 ILE 210 HG23 -0.00 0.15 -0.06 -0.04 0.93 0.98 1oibA1 ILE 210 HD13 0.02 0.04 0.04 -0.04 0.88 0.95 1oibA1 SER 211 H -0.02 0.69 0.12 -0.55 8.46 8.70 1oibA1 SER 211 HA -0.08 0.09 0.41 -0.75 4.49 4.15 1oibA1 SER 211 HB2 -0.00 0.08 0.04 -0.04 3.95 4.03 1oibA1 SER 211 HB3 -0.01 -0.08 -0.09 -0.04 3.93 3.72 1oibA1 ALA 212 H -0.04 0.26 0.07 -0.55 8.40 8.15 1oibA1 ALA 212 HA -0.03 0.06 0.30 -0.75 4.34 3.92 1oibA1 ALA 212 HB3 -0.03 0.01 -0.10 -0.04 1.41 1.25 1oibA1 ASP 213 H -0.01 0.03 -0.47 -0.55 8.40 7.40 1oibA1 ASP 213 HA -0.01 0.23 0.85 -0.75 4.63 4.94 1oibA1 ASP 213 HB2 -0.00 0.09 0.13 -0.04 2.71 2.89 1oibA1 ASP 213 HB3 -0.00 -0.02 0.21 -0.04 2.70 2.85 1oibA1 GLY 214 H -0.01 0.68 -0.35 -0.55 8.43 8.20 1oibA1 GLY 214 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 1oibA1 GLY 214 HA3 -0.00 0.14 0.71 -0.51 4.01 4.36 1oibA1 LYS 215 H 0.01 0.20 -0.17 -0.55 8.42 7.90 1oibA1 LYS 215 HA 0.02 0.11 0.42 -0.75 4.32 4.12 1oibA1 LYS 215 HB2 0.01 0.03 0.13 -0.04 1.87 2.01 1oibA1 LYS 215 HB3 0.02 -0.14 0.08 -0.04 1.79 1.70 1oibA1 LYS 215 HG2 0.03 0.20 -0.01 -0.04 1.46 1.64 1oibA1 LYS 215 HG3 0.02 0.02 0.09 -0.04 1.46 1.54 1oibA1 LYS 215 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 1oibA1 LYS 215 HD3 0.02 -0.17 0.04 -0.04 1.68 1.52 1oibA1 LYS 215 HE2 0.02 0.06 0.03 -0.04 2.99 3.05 1oibA1 LYS 215 HE3 0.02 0.03 0.03 -0.04 2.99 3.02 1oibA1 PRO 216 HA 0.04 0.08 0.66 -0.51 4.44 4.71 1oibA1 PRO 216 HB2 0.07 0.03 -0.03 -0.04 2.28 2.30 1oibA1 PRO 216 HB3 0.04 0.06 0.10 -0.04 2.02 2.19 1oibA1 PRO 216 HG2 0.04 -0.01 0.12 -0.04 2.03 2.14 1oibA1 PRO 216 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 1oibA1 PRO 216 HD2 0.03 0.01 0.27 -0.04 3.68 3.94 1oibA1 PRO 216 HD3 0.03 0.19 0.21 -0.04 3.65 4.03 1oibA1 VAL 217 H 0.10 0.73 0.40 -0.55 8.24 8.91 1oibA1 VAL 217 HA 0.11 0.17 0.99 -0.75 4.13 4.65 1oibA1 VAL 217 HB 0.25 -0.03 -0.14 -0.04 2.12 2.15 1oibA1 VAL 217 HG13 0.17 0.03 -0.19 -0.04 0.97 0.94 1oibA1 VAL 217 HG23 0.05 0.02 -0.25 -0.04 0.95 0.73 1oibA1 SER 218 H 0.11 0.15 0.16 -0.55 8.46 8.33 1oibA1 SER 218 HA 0.13 0.22 0.75 -0.75 4.49 4.84 1oibA1 SER 218 HB2 -0.01 -0.08 -0.02 -0.04 3.95 3.80 1oibA1 SER 218 HB3 0.05 0.09 -0.00 -0.04 3.93 4.03 1oibA1 PRO 219 HA -1.01 0.02 0.49 -0.51 4.44 3.43 1oibA1 PRO 219 HB2 -1.12 -0.03 -0.06 -0.04 2.28 1.04 1oibA1 PRO 219 HB3 -3.07 0.03 0.03 -0.04 2.02 -1.04 1oibA1 PRO 219 HG2 -0.97 0.02 0.15 -0.04 2.03 1.20 1oibA1 PRO 219 HG3 -1.22 0.00 0.08 -0.04 2.03 0.86 1oibA1 PRO 219 HD2 -0.59 0.08 0.16 -0.04 3.68 3.30 1oibA1 PRO 219 HD3 -0.61 0.32 0.29 -0.04 3.65 3.61 1oibA1 THR 220 H -0.87 0.21 0.28 -0.55 8.28 7.34 1oibA1 THR 220 HA -0.52 0.26 0.73 -0.75 4.39 4.11 1oibA1 THR 220 HB -0.21 -0.02 0.17 -0.04 4.32 4.22 1oibA1 THR 220 HG23 -0.14 0.07 -0.26 -0.04 1.22 0.84 1oibA1 GLU 221 H -0.35 0.27 0.12 -0.55 8.60 8.09 1oibA1 GLU 221 HA -0.34 0.09 0.44 -0.75 4.29 3.73 1oibA1 GLU 221 HB2 -0.08 -0.01 0.07 -0.04 2.09 2.03 1oibA1 GLU 221 HB3 -0.00 -0.00 0.03 -0.04 1.99 1.97 1oibA1 GLU 221 HG2 0.07 0.06 -0.16 -0.04 2.34 2.26 1oibA1 GLU 221 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 1oibA1 GLU 222 H -0.22 0.09 -0.20 -0.55 8.60 7.72 1oibA1 GLU 222 HA -0.06 0.10 0.46 -0.75 4.29 4.03 1oibA1 GLU 222 HB2 -0.10 -0.01 0.10 -0.04 2.09 2.03 1oibA1 GLU 222 HB3 -0.05 0.07 0.04 -0.04 1.99 2.01 1oibA1 GLU 222 HG2 -0.04 0.07 0.03 -0.04 2.34 2.36 1oibA1 GLU 222 HG3 -0.05 0.01 0.04 -0.04 2.34 2.30 1oibA1 ASN 223 H -0.27 0.06 -0.09 -0.55 8.53 7.68 1oibA1 ASN 223 HA -0.00 0.24 0.54 -0.75 4.76 4.77 1oibA1 ASN 223 HB2 -0.21 -0.11 0.17 -0.04 2.88 2.69 1oibA1 ASN 223 HB3 0.11 -0.13 0.04 -0.04 2.79 2.78 1oibA1 ASN 223 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.98 1oibA1 ASN 223 HD22 -0.04 -0.11 -0.12 -0.04 7.74 7.42 1oibA1 PHE 224 H -0.31 0.31 -0.36 -0.55 8.34 7.43 1oibA1 PHE 224 HA 0.10 0.07 0.56 -0.75 4.62 4.60 1oibA1 PHE 224 HB2 -0.04 0.09 0.10 -0.04 3.15 3.26 1oibA1 PHE 224 HB3 0.02 0.03 -0.08 -0.04 3.06 2.98 1oibA1 PHE 224 HD2 -0.05 0.01 -0.08 -0.04 7.28 7.12 1oibA1 PHE 224 HE2 -1.20 0.03 -0.15 -0.04 7.38 6.02 1oibA1 PHE 224 HZ -1.32 0.01 -0.21 -0.04 7.32 5.76 1oibA1 ALA 225 H 0.10 0.41 -0.01 -0.55 8.40 8.35 1oibA1 ALA 225 HA 0.12 0.04 0.49 -0.75 4.34 4.24 1oibA1 ALA 225 HB3 0.04 0.04 0.20 -0.04 1.41 1.65 1oibA1 ASN 226 H 0.06 0.43 -0.10 -0.55 8.53 8.38 1oibA1 ASN 226 HA 0.07 -0.03 0.29 -0.75 4.76 4.33 1oibA1 ASN 226 HB2 0.07 0.16 0.06 -0.04 2.88 3.12 1oibA1 ASN 226 HB3 0.05 0.04 -0.06 -0.04 2.79 2.78 1oibA1 ASN 226 HD21 0.01 -0.13 -0.05 -0.04 7.03 6.82 1oibA1 ASN 226 HD22 0.03 0.25 -0.01 -0.04 7.74 7.97 1oibA1 ALA 227 H 0.14 0.29 -0.60 -0.55 8.40 7.69 1oibA1 ALA 227 HA 0.07 0.06 0.26 -0.75 4.34 3.97 1oibA1 ALA 227 HB3 0.11 0.06 0.04 -0.04 1.41 1.58 1oibA1 ALA 228 H 0.18 0.35 -0.12 -0.55 8.40 8.26 1oibA1 ALA 228 HA 0.41 -0.01 0.32 -0.75 4.34 4.31 1oibA1 ALA 228 HB3 0.30 0.02 0.07 -0.04 1.41 1.75 1oibA1 LYS 229 H 0.16 0.40 -0.29 -0.55 8.42 8.14 1oibA1 LYS 229 HA 0.18 -0.10 0.34 -0.75 4.32 3.99 1oibA1 LYS 229 HB2 0.09 -0.09 0.06 -0.04 1.87 1.89 1oibA1 LYS 229 HB3 0.09 0.44 0.19 -0.04 1.79 2.46 1oibA1 LYS 229 HG2 0.07 0.04 -0.09 -0.04 1.46 1.44 1oibA1 LYS 229 HG3 0.06 -0.12 0.04 -0.04 1.46 1.40 1oibA1 LYS 229 HD2 0.04 -0.08 -0.00 -0.04 1.69 1.61 1oibA1 LYS 229 HD3 0.05 0.07 0.03 -0.04 1.68 1.78 1oibA1 LYS 229 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 1oibA1 LYS 229 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 1oibA1 GLY 230 H 0.10 0.35 -0.48 -0.55 8.43 7.86 1oibA1 GLY 230 HA2 0.04 -0.02 0.28 -0.51 4.01 3.80 1oibA1 GLY 230 HA3 0.03 0.10 0.30 -0.51 4.01 3.93 1oibA1 ALA 231 H 0.06 0.48 -0.46 -0.55 8.40 7.93 1oibA1 ALA 231 HA -0.25 0.10 0.78 -0.75 4.34 4.21 1oibA1 ALA 231 HB3 -0.95 -0.01 -0.02 -0.04 1.41 0.38 1oibA1 ASP 232 H -0.23 0.11 0.11 -0.55 8.40 7.84 1oibA1 ASP 232 HA -0.03 0.11 0.39 -0.75 4.63 4.35 1oibA1 ASP 232 HB2 -0.07 0.04 0.10 -0.04 2.71 2.74 1oibA1 ASP 232 HB3 -0.12 -0.07 0.08 -0.04 2.70 2.55 1oibA1 TRP 233 H -0.28 0.03 -0.23 -0.55 7.97 6.94 1oibA1 TRP 233 HA 0.01 -0.13 0.22 -0.75 4.62 3.96 1oibA1 TRP 233 HB2 0.02 0.32 -0.10 -0.04 3.23 3.42 1oibA1 TRP 233 HB3 0.05 -0.07 -0.13 -0.04 3.23 3.03 1oibA1 TRP 233 HD1 0.04 0.16 -0.12 -0.04 7.22 7.27 1oibA1 TRP 233 HE1 0.05 0.73 0.08 -0.04 10.20 11.01 1oibA1 TRP 233 HE3 0.56 -0.13 0.03 -0.04 7.59 8.01 1oibA1 TRP 233 HZ2 0.05 -0.05 -0.03 -0.04 7.44 7.36 1oibA1 TRP 233 HZ3 0.36 0.17 0.08 -0.04 7.13 7.70 1oibA1 TRP 233 HH2 0.08 -0.03 -0.05 -0.04 7.19 7.15 1oibA1 SER 234 H 0.11 0.63 -0.00 -0.55 8.46 8.65 1oibA1 SER 234 HA -0.10 -0.03 0.50 -0.75 4.49 4.12 1oibA1 SER 234 HB2 0.02 0.04 0.13 -0.04 3.95 4.09 1oibA1 SER 234 HB3 -0.01 0.00 0.01 -0.04 3.93 3.90 1oibA1 LYS 235 H -0.21 0.12 0.22 -0.55 8.42 8.00 1oibA1 LYS 235 HA -0.06 -0.01 0.37 -0.75 4.32 3.86 1oibA1 LYS 235 HB2 -0.02 -0.03 -0.10 -0.04 1.87 1.68 1oibA1 LYS 235 HB3 -0.02 0.18 0.23 -0.04 1.79 2.13 1oibA1 LYS 235 HG2 0.00 -0.02 -0.00 -0.04 1.46 1.40 1oibA1 LYS 235 HG3 0.02 -0.00 0.00 -0.04 1.46 1.44 1oibA1 LYS 235 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1oibA1 LYS 235 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 1oibA1 LYS 235 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1oibA1 LYS 235 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1oibA1 THR 236 H -0.13 0.13 -0.06 -0.55 8.28 7.67 1oibA1 THR 236 HA 0.02 0.02 0.33 -0.75 4.39 4.01 1oibA1 THR 236 HB -0.03 0.39 0.21 -0.04 4.32 4.86 1oibA1 THR 236 HG23 -0.02 -0.05 -0.40 -0.04 1.22 0.70 1oibA1 PHE 237 H 0.12 0.32 -0.00 -0.55 8.34 8.23 1oibA1 PHE 237 HA 0.63 0.03 0.35 -0.75 4.62 4.88 1oibA1 PHE 237 HB2 0.11 0.11 -0.01 -0.04 3.15 3.32 1oibA1 PHE 237 HB3 0.23 -0.01 0.03 -0.04 3.06 3.27 1oibA1 PHE 237 HD2 0.39 -0.01 0.07 -0.04 7.28 7.69 1oibA1 PHE 237 HE2 0.08 0.00 -0.01 -0.04 7.38 7.41 1oibA1 PHE 237 HZ -0.02 0.01 -0.55 -0.04 7.32 6.72 1oibA1 ALA 238 H 0.13 0.46 -0.97 -0.55 8.40 7.47 1oibA1 ALA 238 HA -0.24 0.04 0.36 -0.75 4.34 3.75 1oibA1 ALA 238 HB3 -0.06 0.02 0.02 -0.04 1.41 1.35 1oibA1 GLN 239 H 0.35 0.54 0.04 -0.55 8.47 8.85 1oibA1 GLN 239 HA -0.11 0.17 0.89 -0.75 4.36 4.56 1oibA1 GLN 239 HB2 -0.46 0.04 -0.04 -0.04 2.15 1.65 1oibA1 GLN 239 HB3 -0.54 0.08 -0.18 -0.04 2.02 1.34 1oibA1 GLN 239 HG2 -0.21 -0.13 -0.51 -0.04 2.40 1.51 1oibA1 GLN 239 HG3 -1.62 0.03 -0.14 -0.04 2.39 0.62 1oibA1 GLN 239 HE21 -0.33 0.01 0.03 -0.04 6.97 6.64 1oibA1 GLN 239 HE22 -0.43 0.12 -0.05 -0.04 7.69 7.28 1oibA1 ASP 240 H -0.10 0.22 0.12 -0.55 8.40 8.09 1oibA1 ASP 240 HA -0.02 0.08 0.73 -0.75 4.63 4.67 1oibA1 ASP 240 HB2 -0.04 0.02 0.02 -0.04 2.71 2.67 1oibA1 ASP 240 HB3 -0.07 0.05 0.15 -0.04 2.70 2.80 1oibA1 LEU 241 H -0.02 0.17 0.09 -0.55 8.37 8.06 1oibA1 LEU 241 HA -0.05 0.29 0.73 -0.75 4.35 4.57 1oibA1 LEU 241 HB2 0.03 0.07 -0.21 -0.04 1.64 1.49 1oibA1 LEU 241 HB3 0.05 -0.01 -0.05 -0.04 1.64 1.59 1oibA1 LEU 241 HG 0.06 -0.02 -0.38 -0.04 1.64 1.26 1oibA1 LEU 241 HD13 0.21 -0.02 -0.25 -0.04 0.93 0.82 1oibA1 LEU 241 HD23 -0.01 0.05 -0.39 -0.04 0.89 0.50 1oibA1 THR 242 H -0.06 0.07 -0.36 -0.55 8.28 7.39 1oibA1 THR 242 HA -0.04 0.22 0.81 -0.75 4.39 4.63 1oibA1 THR 242 HB 0.08 0.04 0.05 -0.04 4.32 4.44 1oibA1 THR 242 HG23 -0.08 -0.02 0.01 -0.04 1.22 1.09 1oibA1 ASN 243 H 0.00 0.69 0.39 -0.55 8.53 9.06 1oibA1 ASN 243 HA 0.03 -0.04 0.38 -0.75 4.76 4.37 1oibA1 ASN 243 HB2 0.02 -0.04 -0.07 -0.04 2.88 2.75 1oibA1 ASN 243 HB3 -0.05 0.12 0.11 -0.04 2.79 2.93 1oibA1 ASN 243 HD21 -0.09 -0.00 0.01 -0.04 7.03 6.90 1oibA1 ASN 243 HD22 -0.11 0.03 -0.02 -0.04 7.74 7.60 1oibA1 GLN 244 H -0.03 0.10 -0.37 -0.55 8.47 7.63 1oibA1 GLN 244 HA -0.04 0.06 0.30 -0.75 4.36 3.92 1oibA1 GLN 244 HB2 -0.01 0.04 -0.17 -0.04 2.15 1.97 1oibA1 GLN 244 HB3 0.00 -0.08 -0.12 -0.04 2.02 1.78 1oibA1 GLN 244 HG2 0.01 0.47 0.02 -0.04 2.40 2.85 1oibA1 GLN 244 HG3 -0.03 0.10 -0.07 -0.04 2.39 2.36 1oibA1 GLN 244 HE21 -0.20 -0.07 -0.13 -0.04 6.97 6.53 1oibA1 GLN 244 HE22 -0.08 0.20 -0.20 -0.04 7.69 7.57 1oibA1 LYS 245 H -0.03 0.14 0.17 -0.55 8.42 8.14 1oibA1 LYS 245 HA -0.02 -0.01 0.47 -0.75 4.32 4.00 1oibA1 LYS 245 HB2 -0.02 0.01 -0.02 -0.04 1.87 1.81 1oibA1 LYS 245 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.79 1oibA1 LYS 245 HG2 -0.03 -0.01 0.06 -0.04 1.46 1.44 1oibA1 LYS 245 HG3 -0.03 0.10 0.12 -0.04 1.46 1.60 1oibA1 LYS 245 HD2 -0.04 -0.06 0.21 -0.04 1.69 1.76 1oibA1 LYS 245 HD3 -0.03 0.02 0.08 -0.04 1.68 1.70 1oibA1 LYS 245 HE2 -0.05 -0.03 0.05 -0.04 2.99 2.93 1oibA1 LYS 245 HE3 -0.05 0.04 0.07 -0.04 2.99 3.01 1oibA1 GLY 246 H -0.00 0.18 0.17 -0.55 8.43 8.23 1oibA1 GLY 246 HA2 0.01 0.02 0.22 -0.51 4.01 3.75 1oibA1 GLY 246 HA3 0.02 0.23 0.69 -0.51 4.01 4.44 1oibA1 GLU 247 H 0.02 0.23 0.08 -0.55 8.60 8.39 1oibA1 GLU 247 HA 0.01 0.17 1.01 -0.75 4.29 4.74 1oibA1 GLU 247 HB2 0.01 -0.00 -0.02 -0.04 2.09 2.04 1oibA1 GLU 247 HB3 0.02 0.02 0.01 -0.04 1.99 1.99 1oibA1 GLU 247 HG2 0.02 -0.03 0.02 -0.04 2.34 2.30 1oibA1 GLU 247 HG3 0.01 0.03 0.05 -0.04 2.34 2.40 1oibA1 ASP 248 H 0.02 0.17 0.07 -0.55 8.40 8.11 1oibA1 ASP 248 HA 0.05 0.06 0.23 -0.75 4.63 4.21 1oibA1 ASP 248 HB2 0.02 0.09 -0.22 -0.04 2.71 2.55 1oibA1 ASP 248 HB3 0.02 -0.06 0.18 -0.04 2.70 2.80 1oibA1 ALA 249 H 0.04 0.08 -0.42 -0.55 8.40 7.55 1oibA1 ALA 249 HA 0.10 0.25 0.77 -0.75 4.34 4.71 1oibA1 ALA 249 HB3 0.04 0.02 -0.33 -0.04 1.41 1.11 1oibA1 TRP 250 H 0.31 0.53 0.03 -0.55 7.97 8.29 1oibA1 TRP 250 HA -0.01 0.07 0.22 -0.75 4.62 4.15 1oibA1 TRP 250 HB2 0.05 -0.06 -0.13 -0.04 3.23 3.05 1oibA1 TRP 250 HB3 0.29 0.01 -0.05 -0.04 3.23 3.44 1oibA1 TRP 250 HD1 -0.03 0.13 -0.23 -0.04 7.22 7.06 1oibA1 TRP 250 HE1 -0.05 0.53 0.08 -0.04 10.20 10.71 1oibA1 TRP 250 HE3 -0.05 0.01 -0.42 -0.04 7.59 7.09 1oibA1 TRP 250 HZ2 -0.02 -0.06 0.07 -0.04 7.44 7.38 1oibA1 TRP 250 HZ3 -0.04 0.41 0.01 -0.04 7.13 7.47 1oibA1 TRP 250 HH2 -0.02 0.14 -0.07 -0.04 7.19 7.21 1oibA1 PRO 251 HA -0.22 0.05 0.47 -0.51 4.44 4.23 1oibA1 PRO 251 HB2 -0.46 -0.02 0.05 -0.04 2.28 1.80 1oibA1 PRO 251 HB3 -0.18 0.02 0.14 -0.04 2.02 1.96 1oibA1 PRO 251 HG2 -1.14 -0.02 -0.06 -0.04 2.03 0.77 1oibA1 PRO 251 HG3 -0.46 0.17 -0.19 -0.04 2.03 1.50 1oibA1 PRO 251 HD2 -1.10 0.02 0.07 -0.04 3.68 2.63 1oibA1 PRO 251 HD3 -0.32 0.21 0.09 -0.04 3.65 3.59 1oibA1 ILE 252 H -1.17 0.08 -0.59 -0.55 8.25 6.02 1oibA1 ILE 252 HA -0.25 0.17 0.98 -0.75 4.18 4.33 1oibA1 ILE 252 HB 0.03 0.13 0.23 -0.04 1.89 2.24 1oibA1 ILE 252 HG12 -1.35 0.08 -0.30 -0.04 1.49 -0.13 1oibA1 ILE 252 HG13 -1.04 -0.07 -0.22 -0.04 1.21 -0.16 1oibA1 ILE 252 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.72 1oibA1 ILE 252 HD13 -0.25 0.01 -0.09 -0.04 0.88 0.51 1oibA1 THR 253 H -0.05 0.35 -0.07 -0.55 8.28 7.96 1oibA1 THR 253 HA -0.06 0.13 1.00 -0.75 4.39 4.71 1oibA1 THR 253 HB 0.06 0.11 0.07 -0.04 4.32 4.51 1oibA1 THR 253 HG23 0.07 0.06 0.03 -0.04 1.22 1.33 1oibA1 SER 254 H -0.10 0.62 0.27 -0.55 8.46 8.70 1oibA1 SER 254 HA -0.02 0.14 0.77 -0.75 4.49 4.62 1oibA1 SER 254 HB2 -0.11 0.08 0.09 -0.04 3.95 3.96 1oibA1 SER 254 HB3 -0.11 0.04 -0.14 -0.04 3.93 3.67 1oibA1 THR 255 H 0.03 0.26 0.25 -0.55 8.28 8.27 1oibA1 THR 255 HA 0.05 0.22 0.94 -0.75 4.39 4.85 1oibA1 THR 255 HB 0.06 -0.01 -0.04 -0.04 4.32 4.29 1oibA1 THR 255 HG23 -0.13 0.01 -0.07 -0.04 1.22 0.98 1oibA1 THR 256 H -0.09 0.34 0.35 -0.55 8.28 8.33 1oibA1 THR 256 HA 0.09 0.20 0.95 -0.75 4.39 4.87 1oibA1 THR 256 HB 0.36 -0.05 -0.14 -0.04 4.32 4.45 1oibA1 THR 256 HG23 0.07 0.02 -0.06 -0.04 1.22 1.21 1oibA1 PHE 257 H 0.25 0.66 0.33 -0.55 8.34 9.03 1oibA1 PHE 257 HA -0.08 0.27 1.14 -0.75 4.62 5.20 1oibA1 PHE 257 HB2 0.02 0.04 -0.01 -0.04 3.15 3.15 1oibA1 PHE 257 HB3 -0.07 0.03 -0.03 -0.04 3.06 2.94 1oibA1 PHE 257 HD2 0.01 0.08 -0.27 -0.04 7.28 7.07 1oibA1 PHE 257 HE2 0.15 0.12 -0.05 -0.04 7.38 7.55 1oibA1 PHE 257 HZ 0.21 0.02 0.09 -0.04 7.32 7.60 1oibA1 ILE 258 H -0.39 0.57 0.37 -0.55 8.25 8.25 1oibA1 ILE 258 HA -0.09 0.21 1.01 -0.75 4.18 4.56 1oibA1 ILE 258 HB -2.12 0.05 0.15 -0.04 1.89 -0.07 1oibA1 ILE 258 HG12 -0.49 -0.07 -0.17 -0.04 1.49 0.73 1oibA1 ILE 258 HG13 -1.40 0.02 -0.08 -0.04 1.21 -0.30 1oibA1 ILE 258 HG23 -0.47 0.01 -0.11 -0.04 0.93 0.32 1oibA1 ILE 258 HD13 -0.10 0.01 -0.05 -0.04 0.88 0.69 1oibA1 LEU 259 H 0.07 0.64 0.26 -0.55 8.37 8.80 1oibA1 LEU 259 HA 0.05 0.40 1.07 -0.75 4.35 5.12 1oibA1 LEU 259 HB2 0.06 -0.14 0.06 -0.04 1.64 1.58 1oibA1 LEU 259 HB3 0.02 0.07 -0.07 -0.04 1.64 1.63 1oibA1 LEU 259 HG 0.03 0.05 -0.32 -0.04 1.64 1.36 1oibA1 LEU 259 HD13 0.07 -0.02 -0.33 -0.04 0.93 0.62 1oibA1 LEU 259 HD23 0.00 0.00 -0.14 -0.04 0.89 0.72 1oibA1 ILE 260 H 0.21 0.48 0.26 -0.55 8.25 8.65 1oibA1 ILE 260 HA 0.16 0.18 0.94 -0.75 4.18 4.71 1oibA1 ILE 260 HB 0.16 0.08 0.12 -0.04 1.89 2.21 1oibA1 ILE 260 HG12 0.44 -0.03 0.02 -0.04 1.49 1.89 1oibA1 ILE 260 HG13 0.25 0.11 -0.22 -0.04 1.21 1.30 1oibA1 ILE 260 HG23 0.23 -0.01 -0.10 -0.04 0.93 1.01 1oibA1 ILE 260 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 1oibA1 HIS 261 H 0.26 0.12 0.13 -0.55 8.41 8.38 1oibA1 HIS 261 HA 0.11 0.18 0.59 -0.75 4.63 4.75 1oibA1 HIS 261 HB2 0.06 -0.08 0.01 -0.04 3.26 3.21 1oibA1 HIS 261 HB3 0.06 0.02 0.11 -0.04 3.20 3.35 1oibA1 HIS 261 HD2 0.07 -0.04 0.05 -0.04 6.97 7.00 1oibA1 HIS 261 HE1 0.04 0.06 0.04 -0.04 7.75 7.85 1oibA1 LYS 262 H 0.18 0.50 0.30 -0.55 8.42 8.84 1oibA1 LYS 262 HA 0.07 0.09 0.65 -0.75 4.32 4.37 1oibA1 LYS 262 HB2 0.09 -0.06 0.15 -0.04 1.87 2.01 1oibA1 LYS 262 HB3 0.05 0.14 0.10 -0.04 1.79 2.04 1oibA1 LYS 262 HG2 0.09 0.01 -0.14 -0.04 1.46 1.37 1oibA1 LYS 262 HG3 0.14 -0.04 -0.24 -0.04 1.46 1.29 1oibA1 LYS 262 HD2 0.09 -0.03 -0.07 -0.04 1.69 1.64 1oibA1 LYS 262 HD3 0.07 0.03 -0.01 -0.04 1.68 1.72 1oibA1 LYS 262 HE2 0.15 0.20 -0.21 -0.04 2.99 3.09 1oibA1 LYS 262 HE3 0.10 -0.07 -0.06 -0.04 2.99 2.92 1oibA1 ASP 263 H 0.09 0.11 0.11 -0.55 8.40 8.17 1oibA1 ASP 263 HA 0.03 0.32 0.67 -0.75 4.63 4.89 1oibA1 ASP 263 HB2 0.03 0.04 0.04 -0.04 2.71 2.78 1oibA1 ASP 263 HB3 0.04 -0.01 0.18 -0.04 2.70 2.87 1oibA1 GLN 264 H 0.02 0.48 0.18 -0.55 8.47 8.60 1oibA1 GLN 264 HA 0.01 0.14 0.70 -0.75 4.36 4.45 1oibA1 GLN 264 HB2 0.01 -0.04 0.18 -0.04 2.15 2.25 1oibA1 GLN 264 HB3 0.01 -0.19 -0.23 -0.04 2.02 1.58 1oibA1 GLN 264 HG2 0.03 0.29 -0.23 -0.04 2.40 2.45 1oibA1 GLN 264 HG3 0.01 -0.05 -0.09 -0.04 2.39 2.22 1oibA1 GLN 264 HE21 0.12 -0.05 0.02 -0.04 6.97 7.02 1oibA1 GLN 264 HE22 0.07 0.31 -0.08 -0.04 7.69 7.95 1oibA1 LYS 265 H -0.03 0.33 0.18 -0.55 8.42 8.34 1oibA1 LYS 265 HA -0.01 0.06 0.45 -0.75 4.32 4.06 1oibA1 LYS 265 HB2 -0.03 0.01 0.04 -0.04 1.87 1.85 1oibA1 LYS 265 HB3 -0.02 0.01 0.10 -0.04 1.79 1.84 1oibA1 LYS 265 HG2 -0.03 -0.00 0.05 -0.04 1.46 1.44 1oibA1 LYS 265 HG3 -0.06 0.08 0.09 -0.04 1.46 1.54 1oibA1 LYS 265 HD2 -0.05 0.02 0.04 -0.04 1.69 1.67 1oibA1 LYS 265 HD3 -0.03 -0.03 0.05 -0.04 1.68 1.63 1oibA1 LYS 265 HE2 -0.03 -0.02 0.04 -0.04 2.99 2.93 1oibA1 LYS 265 HE3 -0.08 0.05 0.06 -0.04 2.99 2.98 1oibA1 LYS 266 H -0.00 0.02 -0.37 -0.55 8.42 7.51 1oibA1 LYS 266 HA -0.00 0.23 0.65 -0.75 4.32 4.45 1oibA1 LYS 266 HB2 0.00 0.01 0.16 -0.04 1.87 2.01 1oibA1 LYS 266 HB3 0.01 -0.10 0.22 -0.04 1.79 1.88 1oibA1 LYS 266 HG2 -0.00 0.09 0.12 -0.04 1.46 1.62 1oibA1 LYS 266 HG3 -0.01 0.02 -0.22 -0.04 1.46 1.22 1oibA1 LYS 266 HD2 0.00 -0.03 0.05 -0.04 1.69 1.67 1oibA1 LYS 266 HD3 -0.00 0.04 0.02 -0.04 1.68 1.70 1oibA1 LYS 266 HE2 0.01 -0.09 0.03 -0.04 2.99 2.90 1oibA1 LYS 266 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1oibA1 PRO 267 HA 0.00 -0.00 0.32 -0.51 4.44 4.25 1oibA1 PRO 267 HB2 0.00 0.09 -0.01 -0.04 2.28 2.32 1oibA1 PRO 267 HB3 0.00 -0.01 0.17 -0.04 2.02 2.14 1oibA1 PRO 267 HG2 0.00 0.04 -0.05 -0.04 2.03 1.98 1oibA1 PRO 267 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 1oibA1 PRO 267 HD2 -0.00 0.23 -0.13 -0.04 3.68 3.73 1oibA1 PRO 267 HD3 0.00 0.50 -0.05 -0.04 3.65 4.06 1oibA1 GLU 268 H 0.00 0.07 -0.73 -0.55 8.60 7.40 1oibA1 GLU 268 HA 0.00 0.10 0.43 -0.75 4.29 4.07 1oibA1 GLU 268 HB2 0.01 0.01 0.02 -0.04 2.09 2.09 1oibA1 GLU 268 HB3 0.00 0.06 0.04 -0.04 1.99 2.05 1oibA1 GLU 268 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 1oibA1 GLU 268 HG3 0.00 -0.06 -0.02 -0.04 2.34 2.22 1oibA1 GLN 269 H 0.01 0.47 0.03 -0.55 8.47 8.43 1oibA1 GLN 269 HA 0.02 0.07 0.43 -0.75 4.36 4.13 1oibA1 GLN 269 HB2 0.04 -0.02 0.23 -0.04 2.15 2.36 1oibA1 GLN 269 HB3 0.06 -0.02 0.06 -0.04 2.02 2.07 1oibA1 GLN 269 HG2 0.02 0.00 0.18 -0.04 2.40 2.56 1oibA1 GLN 269 HG3 0.03 0.03 0.09 -0.04 2.39 2.49 1oibA1 GLN 269 HE21 0.01 0.18 0.08 -0.04 6.97 7.21 1oibA1 GLN 269 HE22 0.02 -0.01 0.05 -0.04 7.69 7.72 1oibA1 GLY 270 H 0.02 0.19 -0.01 -0.55 8.43 8.09 1oibA1 GLY 270 HA2 0.01 0.05 0.31 -0.51 4.01 3.88 1oibA1 GLY 270 HA3 -0.01 0.09 0.27 -0.51 4.01 3.85 1oibA1 THR 271 H -0.02 0.33 -0.45 -0.55 8.28 7.59 1oibA1 THR 271 HA -0.06 0.11 0.40 -0.75 4.39 4.08 1oibA1 THR 271 HB -0.00 -0.03 -0.05 -0.04 4.32 4.20 1oibA1 THR 271 HG23 -0.00 0.03 0.09 -0.04 1.22 1.29 1oibA1 GLU 272 H -0.01 0.41 -0.04 -0.55 8.60 8.43 1oibA1 GLU 272 HA 0.01 -0.01 0.47 -0.75 4.29 4.01 1oibA1 GLU 272 HB2 0.01 0.22 0.22 -0.04 2.09 2.49 1oibA1 GLU 272 HB3 0.01 0.00 0.08 -0.04 1.99 2.04 1oibA1 GLU 272 HG2 0.01 -0.07 -0.03 -0.04 2.34 2.22 1oibA1 GLU 272 HG3 0.02 -0.07 -0.02 -0.04 2.34 2.23 1oibA1 VAL 273 H -0.02 0.49 -0.45 -0.55 8.24 7.72 1oibA1 VAL 273 HA 0.01 0.01 0.53 -0.75 4.13 3.92 1oibA1 VAL 273 HB 0.01 0.15 0.07 -0.04 2.12 2.31 1oibA1 VAL 273 HG13 0.15 -0.02 -0.17 -0.04 0.97 0.89 1oibA1 VAL 273 HG23 0.16 0.05 -0.19 -0.04 0.95 0.93 1oibA1 LEU 274 H -0.22 0.65 0.08 -0.55 8.37 8.33 1oibA1 LEU 274 HA -0.78 -0.04 0.29 -0.75 4.35 3.07 1oibA1 LEU 274 HB2 -0.41 0.18 0.18 -0.04 1.64 1.55 1oibA1 LEU 274 HB3 -1.24 -0.05 0.02 -0.04 1.64 0.33 1oibA1 LEU 274 HG -0.41 0.24 0.14 -0.04 1.64 1.57 1oibA1 LEU 274 HD13 -0.48 -0.01 -0.09 -0.04 0.93 0.31 1oibA1 LEU 274 HD23 -1.50 -0.03 -0.04 -0.04 0.89 -0.72 1oibA1 LYS 275 H -0.12 0.48 -0.38 -0.55 8.42 7.85 1oibA1 LYS 275 HA 0.00 0.01 0.30 -0.75 4.32 3.88 1oibA1 LYS 275 HB2 0.02 0.10 0.10 -0.04 1.87 2.05 1oibA1 LYS 275 HB3 0.12 -0.04 -0.07 -0.04 1.79 1.76 1oibA1 LYS 275 HG2 0.10 -0.05 0.00 -0.04 1.46 1.47 1oibA1 LYS 275 HG3 0.05 0.10 0.01 -0.04 1.46 1.58 1oibA1 LYS 275 HD2 0.05 0.01 -0.07 -0.04 1.69 1.63 1oibA1 LYS 275 HD3 0.09 -0.02 -0.02 -0.04 1.68 1.68 1oibA1 LYS 275 HE2 0.05 0.03 -0.04 -0.04 2.99 2.99 1oibA1 LYS 275 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.94 1oibA1 PHE 276 H -0.10 0.44 -0.16 -0.55 8.34 7.97 1oibA1 PHE 276 HA -1.06 0.01 0.37 -0.75 4.62 3.19 1oibA1 PHE 276 HB2 -0.75 0.06 0.10 -0.04 3.15 2.52 1oibA1 PHE 276 HB3 -0.65 0.16 0.16 -0.04 3.06 2.69 1oibA1 PHE 276 HD2 -1.67 0.02 -0.06 -0.04 7.28 5.53 1oibA1 PHE 276 HE2 -0.46 0.03 -0.26 -0.04 7.38 6.65 1oibA1 PHE 276 HZ 0.03 0.07 -0.13 -0.04 7.32 7.24 1oibA1 PHE 277 H -0.20 0.53 -0.25 -0.55 8.34 7.86 1oibA1 PHE 277 HA -0.70 -0.03 0.33 -0.75 4.62 3.47 1oibA1 PHE 277 HB2 -0.25 0.17 0.02 -0.04 3.15 3.05 1oibA1 PHE 277 HB3 -0.27 -0.02 0.01 -0.04 3.06 2.74 1oibA1 PHE 277 HD2 -0.19 0.10 -0.11 -0.04 7.28 7.03 1oibA1 PHE 277 HE2 -0.73 -0.04 -0.12 -0.04 7.38 6.44 1oibA1 PHE 277 HZ -0.90 -0.05 -0.13 -0.04 7.32 6.19 1oibA1 ASP 278 H -0.11 0.44 -0.38 -0.55 8.40 7.80 1oibA1 ASP 278 HA -0.06 0.05 0.48 -0.75 4.63 4.34 1oibA1 ASP 278 HB2 0.09 0.20 0.09 -0.04 2.71 3.04 1oibA1 ASP 278 HB3 0.13 0.06 -0.00 -0.04 2.70 2.84 1oibA1 TRP 279 H 0.07 0.60 -0.01 -0.55 7.97 8.08 1oibA1 TRP 279 HA -0.06 0.03 0.57 -0.75 4.62 4.40 1oibA1 TRP 279 HB2 0.09 0.03 0.10 -0.04 3.23 3.41 1oibA1 TRP 279 HB3 -0.24 0.20 0.20 -0.04 3.23 3.34 1oibA1 TRP 279 HD1 0.08 0.03 0.03 -0.04 7.22 7.32 1oibA1 TRP 279 HE1 0.06 0.03 -0.03 -0.04 10.20 10.22 1oibA1 TRP 279 HE3 -0.61 0.16 -0.14 -0.04 7.59 6.96 1oibA1 TRP 279 HZ2 0.10 0.03 -0.21 -0.04 7.44 7.32 1oibA1 TRP 279 HZ3 -0.12 -0.10 -0.02 -0.04 7.13 6.85 1oibA1 TRP 279 HH2 0.17 -0.04 -0.05 -0.04 7.19 7.22 1oibA1 ALA 280 H -0.35 0.45 -0.25 -0.55 8.40 7.70 1oibA1 ALA 280 HA -1.28 -0.09 0.51 -0.75 4.34 2.73 1oibA1 ALA 280 HB3 -1.80 0.04 -0.01 -0.04 1.41 -0.40 1oibA1 TYR 281 H -0.27 0.37 -0.31 -0.55 8.29 7.53 1oibA1 TYR 281 HA -0.26 0.01 0.44 -0.75 4.56 4.00 1oibA1 TYR 281 HB2 -0.12 0.08 0.14 -0.04 3.06 3.11 1oibA1 TYR 281 HB3 -0.15 -0.06 0.09 -0.04 2.98 2.81 1oibA1 TYR 281 HD2 -0.25 -0.08 -0.03 -0.04 7.15 6.75 1oibA1 TYR 281 HE2 -0.22 -0.08 0.03 -0.04 6.85 6.54 1oibA1 LYS 282 H -0.31 0.10 -0.97 -0.55 8.42 6.68 1oibA1 LYS 282 HA -0.13 0.19 0.89 -0.75 4.32 4.51 1oibA1 LYS 282 HB2 -0.13 -0.04 0.10 -0.04 1.87 1.76 1oibA1 LYS 282 HB3 -0.07 0.03 0.04 -0.04 1.79 1.75 1oibA1 LYS 282 HG2 -0.19 0.21 0.26 -0.04 1.46 1.70 1oibA1 LYS 282 HG3 -0.26 -0.14 0.23 -0.04 1.46 1.24 1oibA1 LYS 282 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 1oibA1 LYS 282 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1oibA1 LYS 282 HE2 0.09 -0.02 -0.05 -0.04 2.99 2.97 1oibA1 LYS 282 HE3 0.10 0.03 -0.23 -0.04 2.99 2.85 1oibA1 THR 283 H -0.59 0.37 0.22 -0.55 8.28 7.73 1oibA1 THR 283 HA -0.29 0.04 0.31 -0.75 4.39 3.69 1oibA1 THR 283 HB -0.40 -0.03 0.07 -0.04 4.32 3.92 1oibA1 THR 283 HG23 -0.30 0.01 0.11 -0.04 1.22 1.00 1oibA1 GLY 284 H -0.96 0.25 -0.00 -0.55 8.43 7.17 1oibA1 GLY 284 HA2 -0.30 -0.01 0.37 -0.51 4.01 3.56 1oibA1 GLY 284 HA3 -0.93 0.02 0.36 -0.51 4.01 2.95 1oibA1 ALA 285 H -0.17 0.38 -0.41 -0.55 8.40 7.65 1oibA1 ALA 285 HA 0.13 0.03 0.32 -0.75 4.34 4.07 1oibA1 ALA 285 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 1oibA1 LYS 286 H 0.00 0.27 -0.03 -0.55 8.42 8.11 1oibA1 LYS 286 HA 0.05 0.03 0.44 -0.75 4.32 4.08 1oibA1 LYS 286 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 1oibA1 LYS 286 HB3 0.03 0.06 0.05 -0.04 1.79 1.89 1oibA1 LYS 286 HG2 0.04 -0.06 0.06 -0.04 1.46 1.45 1oibA1 LYS 286 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 1oibA1 LYS 286 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 1oibA1 LYS 286 HD3 0.04 0.00 -0.14 -0.04 1.68 1.54 1oibA1 LYS 286 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1oibA1 LYS 286 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1oibA1 GLN 287 H 0.11 0.20 -0.28 -0.55 8.47 7.96 1oibA1 GLN 287 HA 0.10 0.04 0.33 -0.75 4.36 4.08 1oibA1 GLN 287 HB2 0.36 0.21 0.08 -0.04 2.15 2.76 1oibA1 GLN 287 HB3 0.19 -0.04 -0.04 -0.04 2.02 2.09 1oibA1 GLN 287 HG2 0.16 0.00 -0.01 -0.04 2.40 2.51 1oibA1 GLN 287 HG3 0.12 -0.02 0.01 -0.04 2.39 2.46 1oibA1 GLN 287 HE21 0.21 -0.00 -0.13 -0.04 6.97 7.00 1oibA1 GLN 287 HE22 0.02 0.11 -0.09 -0.04 7.69 7.69 1oibA1 ALA 288 H 0.22 0.43 -0.27 -0.55 8.40 8.23 1oibA1 ALA 288 HA -0.03 -0.02 0.49 -0.75 4.34 4.03 1oibA1 ALA 288 HB3 0.09 0.03 0.00 -0.04 1.41 1.49 1oibA1 ASN 289 H 0.11 0.55 0.06 -0.55 8.53 8.71 1oibA1 ASN 289 HA 0.11 0.39 0.50 -0.75 4.76 5.00 1oibA1 ASN 289 HB2 0.06 0.05 0.18 -0.04 2.88 3.13 1oibA1 ASN 289 HB3 0.05 -0.07 0.02 -0.04 2.79 2.75 1oibA1 ASN 289 HD21 0.05 -0.19 0.07 -0.04 7.03 6.92 1oibA1 ASN 289 HD22 0.07 0.09 0.14 -0.04 7.74 8.00 1oibA1 ASP 290 H 0.07 0.55 -0.31 -0.55 8.40 8.16 1oibA1 ASP 290 HA 0.03 0.07 0.58 -0.75 4.63 4.56 1oibA1 ASP 290 HB2 0.04 0.10 0.03 -0.04 2.71 2.84 1oibA1 ASP 290 HB3 0.03 -0.04 0.14 -0.04 2.70 2.79 1oibA1 LEU 291 H 0.09 0.50 -0.47 -0.55 8.37 7.95 1oibA1 LEU 291 HA -0.01 0.17 0.78 -0.75 4.35 4.52 1oibA1 LEU 291 HB2 0.25 0.08 0.16 -0.04 1.64 2.09 1oibA1 LEU 291 HB3 0.11 -0.13 0.16 -0.04 1.64 1.74 1oibA1 LEU 291 HG 0.04 0.17 -0.11 -0.04 1.64 1.71 1oibA1 LEU 291 HD13 0.00 -0.05 -0.09 -0.04 0.93 0.75 1oibA1 LEU 291 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 1oibA1 ASP 292 H 0.03 0.31 -0.26 -0.55 8.40 7.93 1oibA1 ASP 292 HA 0.09 0.16 0.27 -0.75 4.63 4.39 1oibA1 ASP 292 HB2 -0.09 0.11 0.15 -0.04 2.71 2.84 1oibA1 ASP 292 HB3 0.17 -0.13 0.18 -0.04 2.70 2.87 1oibA1 TYR 293 H 0.14 0.38 -0.08 -0.55 8.29 8.18 1oibA1 TYR 293 HA 0.08 0.07 0.69 -0.75 4.56 4.65 1oibA1 TYR 293 HB2 -0.06 0.04 -0.09 -0.04 3.06 2.91 1oibA1 TYR 293 HB3 -0.06 0.03 -0.04 -0.04 2.98 2.87 1oibA1 TYR 293 HD2 -0.20 0.08 -0.08 -0.04 7.15 6.91 1oibA1 TYR 293 HE2 -0.93 -0.03 -0.09 -0.04 6.85 5.76 1oibA1 ALA 294 H 0.24 0.55 0.33 -0.55 8.40 8.97 1oibA1 ALA 294 HA 0.12 0.02 0.63 -0.75 4.34 4.36 1oibA1 ALA 294 HB3 0.22 -0.00 0.15 -0.04 1.41 1.74 1oibA1 SER 295 H 0.06 0.08 0.15 -0.55 8.46 8.20 1oibA1 SER 295 HA 0.08 0.14 0.65 -0.75 4.49 4.62 1oibA1 SER 295 HB2 -0.01 0.09 0.02 -0.04 3.95 4.02 1oibA1 SER 295 HB3 0.05 0.02 0.05 -0.04 3.93 4.01 1oibA1 LEU 296 H -0.08 0.20 0.13 -0.55 8.37 8.08 1oibA1 LEU 296 HA -0.08 0.10 0.49 -0.75 4.35 4.11 1oibA1 LEU 296 HB2 -0.19 0.13 0.00 -0.04 1.64 1.55 1oibA1 LEU 296 HB3 -0.38 -0.01 0.12 -0.04 1.64 1.32 1oibA1 LEU 296 HG -0.39 -0.01 -0.18 -0.04 1.64 1.02 1oibA1 LEU 296 HD13 -0.28 -0.02 -0.15 -0.04 0.93 0.44 1oibA1 LEU 296 HD23 -0.53 0.00 -0.11 -0.04 0.89 0.21 1oibA1 PRO 297 HA -0.06 0.06 0.46 -0.51 4.44 4.39 1oibA1 PRO 297 HB2 -0.03 -0.09 -0.03 -0.04 2.28 2.09 1oibA1 PRO 297 HB3 -0.00 0.07 0.07 -0.04 2.02 2.12 1oibA1 PRO 297 HG2 -0.06 -0.04 -0.01 -0.04 2.03 1.88 1oibA1 PRO 297 HG3 0.06 0.14 -0.02 -0.04 2.03 2.17 1oibA1 PRO 297 HD2 -0.05 0.08 0.22 -0.04 3.68 3.89 1oibA1 PRO 297 HD3 0.01 0.18 0.22 -0.04 3.65 4.02 1oibA1 ASP 298 H -0.07 0.17 0.18 -0.55 8.40 8.13 1oibA1 ASP 298 HA -0.15 0.11 0.31 -0.75 4.63 4.15 1oibA1 ASP 298 HB2 -0.06 -0.00 0.18 -0.04 2.71 2.79 1oibA1 ASP 298 HB3 -0.06 0.04 0.00 -0.04 2.70 2.64 1oibA1 SER 299 H -0.05 0.11 -0.18 -0.55 8.46 7.79 1oibA1 SER 299 HA -0.04 0.09 0.42 -0.75 4.49 4.20 1oibA1 SER 299 HB2 0.01 0.10 0.02 -0.04 3.95 4.04 1oibA1 SER 299 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 1oibA1 VAL 300 H -0.17 0.19 -0.29 -0.55 8.24 7.42 1oibA1 VAL 300 HA -0.31 0.06 0.38 -0.75 4.13 3.51 1oibA1 VAL 300 HB -0.46 0.12 -0.03 -0.04 2.12 1.71 1oibA1 VAL 300 HG13 -1.26 -0.01 -0.06 -0.04 0.97 -0.40 1oibA1 VAL 300 HG23 -0.37 -0.01 -0.10 -0.04 0.95 0.43 1oibA1 VAL 301 H -0.25 0.29 -0.16 -0.55 8.24 7.57 1oibA1 VAL 301 HA -0.45 0.07 0.40 -0.75 4.13 3.40 1oibA1 VAL 301 HB -0.19 0.03 0.08 -0.04 2.12 1.99 1oibA1 VAL 301 HG13 -0.15 0.01 -0.03 -0.04 0.97 0.75 1oibA1 VAL 301 HG23 -0.43 0.04 -0.09 -0.04 0.95 0.43 1oibA1 GLU 302 H -0.14 0.65 -0.21 -0.55 8.60 8.36 1oibA1 GLU 302 HA -0.08 0.02 0.52 -0.75 4.29 4.00 1oibA1 GLU 302 HB2 -0.05 0.18 0.20 -0.04 2.09 2.37 1oibA1 GLU 302 HB3 -0.03 -0.06 0.05 -0.04 1.99 1.91 1oibA1 GLU 302 HG2 -0.06 0.11 0.06 -0.04 2.34 2.41 1oibA1 GLU 302 HG3 -0.03 -0.05 0.02 -0.04 2.34 2.24 1oibA1 GLN 303 H -0.08 0.36 -0.22 -0.55 8.47 7.98 1oibA1 GLN 303 HA 0.03 0.03 0.49 -0.75 4.36 4.15 1oibA1 GLN 303 HB2 0.09 0.08 0.07 -0.04 2.15 2.35 1oibA1 GLN 303 HB3 0.11 -0.08 0.04 -0.04 2.02 2.04 1oibA1 GLN 303 HG2 0.03 -0.06 0.01 -0.04 2.40 2.34 1oibA1 GLN 303 HG3 -0.01 0.44 0.13 -0.04 2.39 2.91 1oibA1 GLN 303 HE21 0.26 0.10 -0.09 -0.04 6.97 7.20 1oibA1 GLN 303 HE22 -0.04 -0.04 -0.33 -0.04 7.69 7.25 1oibA1 VAL 304 H -0.17 0.41 -0.30 -0.55 8.24 7.62 1oibA1 VAL 304 HA 0.00 0.05 0.59 -0.75 4.13 4.01 1oibA1 VAL 304 HB -0.53 0.14 0.15 -0.04 2.12 1.85 1oibA1 VAL 304 HG13 -1.11 -0.01 -0.08 -0.04 0.97 -0.28 1oibA1 VAL 304 HG23 -0.57 0.08 0.08 -0.04 0.95 0.49 1oibA1 ARG 305 H -0.33 0.44 -0.13 -0.55 8.46 7.89 1oibA1 ARG 305 HA -0.41 0.02 0.33 -0.75 4.34 3.53 1oibA1 ARG 305 HB2 -0.07 0.14 0.23 -0.04 1.90 2.16 1oibA1 ARG 305 HB3 0.13 -0.03 0.02 -0.04 1.80 1.88 1oibA1 ARG 305 HG2 0.06 -0.04 0.03 -0.04 1.67 1.68 1oibA1 ARG 305 HG3 -0.30 0.11 0.07 -0.04 1.67 1.52 1oibA1 ARG 305 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1oibA1 ARG 305 HD3 0.13 -0.02 0.00 -0.04 3.22 3.29 1oibA1 ALA 306 H -0.00 0.41 -0.17 -0.55 8.40 8.09 1oibA1 ALA 306 HA 0.09 0.05 0.40 -0.75 4.34 4.12 1oibA1 ALA 306 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1oibA1 ALA 307 H 0.11 0.38 -0.25 -0.55 8.40 8.10 1oibA1 ALA 307 HA 0.10 -0.02 0.22 -0.75 4.34 3.90 1oibA1 ALA 307 HB3 0.50 0.02 0.12 -0.04 1.41 2.00 1oibA1 TRP 308 H 0.13 0.49 -0.54 -0.55 7.97 7.51 1oibA1 TRP 308 HA -0.36 -0.01 0.57 -0.75 4.62 4.07 1oibA1 TRP 308 HB2 -0.06 0.26 0.19 -0.04 3.23 3.58 1oibA1 TRP 308 HB3 -0.21 -0.10 -0.04 -0.04 3.23 2.85 1oibA1 TRP 308 HD1 -0.07 -0.03 -0.12 -0.04 7.22 6.96 1oibA1 TRP 308 HE1 -1.20 -0.05 -0.12 -0.04 10.20 8.79 1oibA1 TRP 308 HE3 -1.51 0.02 -0.03 -0.04 7.59 6.03 1oibA1 TRP 308 HZ2 -0.98 -0.04 -0.11 -0.04 7.44 6.26 1oibA1 TRP 308 HZ3 -0.52 -0.01 -0.06 -0.04 7.13 6.49 1oibA1 TRP 308 HH2 -0.61 -0.03 -0.24 -0.04 7.19 6.26 1oibA1 LYS 309 H 0.30 0.58 0.06 -0.55 8.42 8.81 1oibA1 LYS 309 HA 0.20 -0.17 0.37 -0.75 4.32 3.97 1oibA1 LYS 309 HB2 0.18 0.14 0.29 -0.04 1.87 2.44 1oibA1 LYS 309 HB3 0.09 0.00 0.01 -0.04 1.79 1.85 1oibA1 LYS 309 HG2 0.06 -0.08 0.13 -0.04 1.46 1.52 1oibA1 LYS 309 HG3 0.06 0.02 0.07 -0.04 1.46 1.58 1oibA1 LYS 309 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 1oibA1 LYS 309 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 1oibA1 LYS 309 HE2 0.06 0.05 0.04 -0.04 2.99 3.10 1oibA1 LYS 309 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.93 1oibA1 THR 310 H 0.05 0.21 -0.71 -0.55 8.28 7.29 1oibA1 THR 310 HA 0.02 0.23 1.03 -0.75 4.39 4.92 1oibA1 THR 310 HB 0.02 -0.04 0.13 -0.04 4.32 4.39 1oibA1 THR 310 HG23 0.04 -0.01 -0.18 -0.04 1.22 1.03 1oibA1 ASN 311 H -0.06 0.39 -0.08 -0.55 8.53 8.23 1oibA1 ASN 311 HA -0.05 0.21 1.13 -0.75 4.76 5.30 1oibA1 ASN 311 HB2 -0.55 0.18 0.15 -0.04 2.88 2.63 1oibA1 ASN 311 HB3 -0.27 -0.08 -0.07 -0.04 2.79 2.32 1oibA1 ASN 311 HD21 0.02 -0.13 -0.12 -0.04 7.03 6.77 1oibA1 ASN 311 HD22 -0.09 0.01 -0.31 -0.04 7.74 7.31 1oibA1 ILE 312 H -0.10 0.32 0.20 -0.55 8.25 8.12 1oibA1 ILE 312 HA -0.03 0.26 0.99 -0.75 4.18 4.64 1oibA1 ILE 312 HB -0.14 -0.09 0.17 -0.04 1.89 1.79 1oibA1 ILE 312 HG12 -0.16 -0.05 -0.02 -0.04 1.49 1.22 1oibA1 ILE 312 HG13 -0.04 0.13 -0.09 -0.04 1.21 1.17 1oibA1 ILE 312 HG23 -0.05 0.02 -0.07 -0.04 0.93 0.79 1oibA1 ILE 312 HD13 -0.28 -0.05 0.02 -0.04 0.88 0.52 1oibA1 LYS 313 H 0.00 0.58 0.27 -0.55 8.42 8.72 1oibA1 LYS 313 HA 0.00 0.13 0.81 -0.75 4.32 4.50 1oibA1 LYS 313 HB2 0.01 0.00 -0.08 -0.04 1.87 1.76 1oibA1 LYS 313 HB3 0.01 -0.07 -0.32 -0.04 1.79 1.37 1oibA1 LYS 313 HG2 0.01 0.00 -0.44 -0.04 1.46 0.99 1oibA1 LYS 313 HG3 -0.00 -0.03 -0.75 -0.04 1.46 0.63 1oibA1 LYS 313 HD2 0.01 -0.04 -0.14 -0.04 1.69 1.49 1oibA1 LYS 313 HD3 0.01 0.07 -0.14 -0.04 1.68 1.58 1oibA1 LYS 313 HE2 0.01 0.10 -0.22 -0.04 2.99 2.84 1oibA1 LYS 313 HE3 0.01 -0.07 -0.07 -0.04 2.99 2.83 1oibA1 ASP 314 H 0.00 0.64 0.17 -0.55 8.40 8.66 1oibA1 ASP 314 HA 0.01 0.05 0.79 -0.75 4.63 4.72 1oibA1 ASP 314 HB2 0.00 -0.08 0.23 -0.04 2.71 2.82 1oibA1 ASP 314 HB3 0.00 0.04 0.13 -0.04 2.70 2.83 1oibA1 SER 315 H 0.00 0.33 0.19 -0.55 8.46 8.44 1oibA1 SER 315 HA 0.01 0.05 0.23 -0.75 4.49 4.03 1oibA1 SER 315 HB2 0.00 0.02 -0.01 -0.04 3.95 3.92 1oibA1 SER 315 HB3 -0.00 0.00 0.05 -0.04 3.93 3.94 1oibA1 SER 316 H 0.00 -0.04 -0.55 -0.55 8.46 7.32 1oibA1 SER 316 HA 0.01 0.29 0.98 -0.75 4.49 5.01 1oibA1 SER 316 HB2 0.00 0.03 0.17 -0.04 3.95 4.12 1oibA1 SER 316 HB3 0.00 0.02 -0.06 -0.04 3.93 3.85 1oibA1 GLY 317 H 0.01 0.48 -0.17 -0.55 8.43 8.21 1oibA1 GLY 317 HA2 0.01 0.05 0.26 -0.51 4.01 3.82 1oibA1 GLY 317 HA3 0.01 0.10 0.38 -0.51 4.01 3.99 1oibA1 LYS 318 H 0.01 -0.02 -0.39 -0.55 8.42 7.46 1oibA1 LYS 318 HA 0.01 0.19 0.66 -0.75 4.32 4.43 1oibA1 LYS 318 HB2 0.00 0.03 0.04 -0.04 1.87 1.90 1oibA1 LYS 318 HB3 0.00 -0.15 0.07 -0.04 1.79 1.67 1oibA1 LYS 318 HG2 0.00 -0.08 -0.03 -0.04 1.46 1.31 1oibA1 LYS 318 HG3 0.00 0.32 -0.24 -0.04 1.46 1.50 1oibA1 LYS 318 HD2 0.00 0.05 0.10 -0.04 1.69 1.80 1oibA1 LYS 318 HD3 0.00 -0.06 0.02 -0.04 1.68 1.60 1oibA1 LYS 318 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1oibA1 LYS 318 HE3 -0.00 -0.06 -0.00 -0.04 2.99 2.88 1oibA1 PRO 319 HA 0.01 0.24 0.65 -0.51 4.44 4.82 1oibA1 PRO 319 HB2 0.02 -0.09 0.07 -0.04 2.28 2.24 1oibA1 PRO 319 HB3 0.03 0.12 0.14 -0.04 2.02 2.27 1oibA1 PRO 319 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 1oibA1 PRO 319 HG3 0.01 0.12 0.04 -0.04 2.03 2.17 1oibA1 PRO 319 HD2 0.01 0.03 0.25 -0.04 3.68 3.93 1oibA1 PRO 319 HD3 0.01 0.30 0.34 -0.04 3.65 4.26 1oibA1 LEU 320 H 0.02 0.55 0.24 -0.55 8.37 8.63 1oibA1 LEU 320 HA 0.01 0.19 0.78 -0.75 4.35 4.58 1oibA1 LEU 320 HB2 -0.04 0.05 -0.02 -0.04 1.64 1.59 1oibA1 LEU 320 HB3 -0.02 -0.06 0.09 -0.04 1.64 1.61 1oibA1 LEU 320 HG -0.01 0.12 -0.31 -0.04 1.64 1.40 1oibA1 LEU 320 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1oibA1 LEU 320 HD23 0.00 0.02 -0.32 -0.04 0.89 0.55 1oibA1 TYR 321 H 0.08 0.07 -0.30 -0.55 8.29 7.59 1oibA1 TYR 321 HA -0.01 0.14 0.38 -0.75 4.56 4.32 1oibA1 TYR 321 HB2 -0.12 0.14 -0.47 -0.04 3.06 2.58 1oibA1 TYR 321 HB3 0.00 0.02 -0.23 -0.04 2.98 2.72 1oibA1 TYR 321 HD2 0.11 0.04 -0.02 -0.04 7.15 7.24 1oibA1 TYR 321 HE2 0.20 -0.01 -0.01 -0.04 6.85 7.00