============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 9 0.900 3.418 55.843 44.705 -99.200 -91.000 TYR 26 0.840 -13.314 63.953 31.490 -99.200 -91.000 TYR 51 0.840 -10.447 75.173 38.475 -99.200 -91.000 TYR 53 0.840 -8.402 69.192 49.252 -99.200 -91.000 TYR 66 0.840 -7.077 62.057 53.770 -99.200 -91.000 TYR 85 0.840 3.211 49.961 39.856 -99.200 -91.000 TRP 86 1.040 4.937 43.013 43.145 -99.200 -91.000 TRP6 86 1.020 3.129 41.666 42.432 -99.200 -91.000 HIS 103 0.900 -1.664 45.878 27.867 -99.200 -91.000 TRP 123 1.040 -13.025 45.183 36.338 -99.200 -91.000 TRP6 123 1.020 -13.906 47.358 36.057 -99.200 -91.000 HIS 164 0.900 -23.680 59.961 26.498 -99.200 -91.000 TRP 165 1.040 -21.428 63.802 29.565 -99.200 -91.000 TRP6 165 1.020 -19.256 64.539 30.115 -99.200 -91.000 TRP 172 1.040 -32.096 64.279 20.086 -99.200 -91.000 TRP6 172 1.020 -30.462 65.536 18.950 -99.200 -91.000 PHE 176 1.000 -17.712 57.125 26.572 -99.200 -91.000 PHE 199 1.000 -10.517 35.837 17.906 -99.200 -91.000 TYR 209 0.840 -24.399 48.330 25.600 -99.200 -91.000 TYR 213 0.840 -28.776 53.525 24.576 -99.200 -91.000 HIS 217 0.900 -22.312 60.484 21.196 -99.200 -91.000 HIS 226 0.900 2.152 56.541 18.447 -99.200 -91.000 HIS 248 0.900 -4.023 69.081 15.021 -99.200 -91.000 HIS 254 0.900 7.328 67.857 13.469 -99.200 -91.000 HIS 260 0.900 10.806 59.374 14.073 -99.200 -91.000 TYR 273 0.840 -7.925 59.093 11.135 -99.200 -91.000 PHE 283 1.000 -15.175 47.941 4.738 -99.200 -91.000 HIS 297 0.900 -1.961 74.351 23.086 -99.200 -91.000 TYR 301 0.840 -6.971 87.744 19.514 -99.200 -91.000 HIS 309 0.900 -5.465 81.320 11.825 -99.200 -91.000 PHE 324 1.000 -14.156 78.742 22.979 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2obnA1 ASN 6 HA 0.01 -0.03 0.16 -0.75 4.76 4.14 2obnA1 ASN 6 HB2 0.01 -0.03 0.04 -0.04 2.88 2.85 2obnA1 ASN 6 HB3 0.01 -0.02 0.04 -0.04 2.79 2.78 2obnA1 ASN 6 HD21 0.00 0.00 -0.03 -0.04 7.03 6.97 2obnA1 ASN 6 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 2obnA1 GLN 7 H 0.02 0.18 0.09 -0.55 8.47 8.21 2obnA1 GLN 7 HA 0.01 0.12 0.82 -0.75 4.36 4.56 2obnA1 GLN 7 HB2 0.02 -0.04 -0.01 -0.04 2.15 2.09 2obnA1 GLN 7 HB3 0.02 0.02 -0.03 -0.04 2.02 1.98 2obnA1 GLN 7 HG2 0.01 -0.05 -0.10 -0.04 2.40 2.23 2obnA1 GLN 7 HG3 0.02 0.01 -0.04 -0.04 2.39 2.33 2obnA1 GLN 7 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2obnA1 GLN 7 HE22 0.01 -0.03 -0.23 -0.04 7.69 7.39 2obnA1 ARG 8 H 0.02 0.14 0.20 -0.55 8.46 8.27 2obnA1 ARG 8 HA 0.01 0.34 0.71 -0.75 4.34 4.65 2obnA1 ARG 8 HB2 0.02 0.02 0.29 -0.04 1.90 2.18 2obnA1 ARG 8 HB3 0.02 0.00 0.04 -0.04 1.80 1.82 2obnA1 ARG 8 HG2 0.02 0.02 0.02 -0.04 1.67 1.69 2obnA1 ARG 8 HG3 0.02 -0.04 0.06 -0.04 1.67 1.67 2obnA1 ARG 8 HD2 0.04 0.07 0.01 -0.04 3.22 3.30 2obnA1 ARG 8 HD3 0.03 -0.09 0.02 -0.04 3.22 3.14 2obnA1 VAL 9 H -0.00 0.60 0.37 -0.55 8.24 8.66 2obnA1 VAL 9 HA 0.00 0.27 0.97 -0.75 4.13 4.62 2obnA1 VAL 9 HB -0.01 -0.03 -0.03 -0.04 2.12 2.01 2obnA1 VAL 9 HG13 -0.01 -0.03 -0.29 -0.04 0.97 0.59 2obnA1 VAL 9 HG23 0.02 0.07 -0.20 -0.04 0.95 0.80 2obnA1 ALA 10 H -0.01 0.77 0.40 -0.55 8.40 9.02 2obnA1 ALA 10 HA -0.05 0.24 0.89 -0.75 4.34 4.67 2obnA1 ALA 10 HB3 -0.02 -0.01 -0.03 -0.04 1.41 1.31 2obnA1 ILE 11 H -0.08 0.63 0.28 -0.55 8.25 8.53 2obnA1 ILE 11 HA -0.07 0.26 1.07 -0.75 4.18 4.68 2obnA1 ILE 11 HB -0.09 -0.07 0.15 -0.04 1.89 1.83 2obnA1 ILE 11 HG12 -0.05 0.04 -0.16 -0.04 1.49 1.28 2obnA1 ILE 11 HG13 -0.06 0.05 -0.18 -0.04 1.21 0.98 2obnA1 ILE 11 HG23 -0.08 -0.01 -0.21 -0.04 0.93 0.58 2obnA1 ILE 11 HD13 -0.05 0.01 -0.07 -0.04 0.88 0.72 2obnA1 LEU 12 H -0.12 0.75 0.33 -0.55 8.37 8.78 2obnA1 LEU 12 HA -0.26 0.00 0.61 -0.75 4.35 3.95 2obnA1 LEU 12 HB2 -0.16 0.10 0.07 -0.04 1.64 1.61 2obnA1 LEU 12 HB3 -0.20 -0.10 0.30 -0.04 1.64 1.60 2obnA1 LEU 12 HG -0.31 -0.09 -0.04 -0.04 1.64 1.16 2obnA1 LEU 12 HD13 -0.16 0.01 0.02 -0.04 0.93 0.76 2obnA1 LEU 12 HD23 -0.40 0.01 0.00 -0.04 0.89 0.47 2obnA1 LEU 13 H -0.36 0.71 0.37 -0.55 8.37 8.54 2obnA1 LEU 13 HA -0.12 0.13 0.67 -0.75 4.35 4.28 2obnA1 LEU 13 HB2 -0.12 0.06 -0.43 -0.04 1.64 1.11 2obnA1 LEU 13 HB3 -0.13 0.02 -0.08 -0.04 1.64 1.40 2obnA1 LEU 13 HG -0.06 -0.28 -0.19 -0.04 1.64 1.07 2obnA1 LEU 13 HD13 -0.06 0.05 -0.12 -0.04 0.93 0.76 2obnA1 LEU 13 HD23 -0.07 0.05 -0.19 -0.04 0.89 0.64 2obnA1 HIS 14 H -0.28 0.12 0.03 -0.55 8.41 7.73 2obnA1 HIS 14 HA -0.04 -0.17 0.51 -0.75 4.63 4.17 2obnA1 HIS 14 HB2 -0.08 0.06 0.11 -0.04 3.26 3.31 2obnA1 HIS 14 HB3 -0.02 0.03 0.03 -0.04 3.20 3.19 2obnA1 HIS 14 HD2 -0.20 0.04 0.01 -0.04 6.97 6.77 2obnA1 HIS 14 HE1 -0.03 0.40 0.05 -0.04 7.75 8.12 2obnA1 GLU 15 H 0.06 0.01 0.26 -0.55 8.60 8.39 2obnA1 GLU 15 HA 0.03 0.02 0.36 -0.75 4.29 3.95 2obnA1 GLU 15 HB2 0.05 0.20 0.16 -0.04 2.09 2.46 2obnA1 GLU 15 HB3 0.03 0.01 0.19 -0.04 1.99 2.19 2obnA1 GLU 15 HG2 0.04 0.01 -0.01 -0.04 2.34 2.34 2obnA1 GLU 15 HG3 0.08 -0.15 -0.45 -0.04 2.34 1.78 2obnA1 GLY 16 H -0.01 0.60 -0.39 -0.55 8.43 8.08 2obnA1 GLY 16 HA2 -0.00 -0.03 0.52 -0.51 4.01 3.99 2obnA1 GLY 16 HA3 -0.02 0.07 0.06 -0.51 4.01 3.62 2obnA1 THR 17 H -0.03 0.02 -0.02 -0.55 8.28 7.70 2obnA1 THR 17 HA -0.04 0.16 0.41 -0.75 4.39 4.16 2obnA1 THR 17 HB -0.03 -0.10 -0.04 -0.04 4.32 4.11 2obnA1 THR 17 HG23 -0.05 0.05 -0.16 -0.04 1.22 1.02 2obnA1 THR 18 H -0.01 -0.16 -0.19 -0.55 8.28 7.37 2obnA1 THR 18 HA -0.02 0.37 0.84 -0.75 4.39 4.83 2obnA1 THR 18 HB -0.01 0.06 0.13 -0.04 4.32 4.45 2obnA1 THR 18 HG23 -0.02 0.05 -0.18 -0.04 1.22 1.03 2obnA1 GLY 19 H -0.01 -0.18 -0.32 -0.55 8.43 7.38 2obnA1 GLY 19 HA2 0.00 0.18 0.71 -0.51 4.01 4.39 2obnA1 GLY 19 HA3 0.01 0.12 0.46 -0.51 4.01 4.09 2obnA1 THR 20 H 0.01 0.06 0.20 -0.55 8.28 8.00 2obnA1 THR 20 HA 0.00 0.33 0.89 -0.75 4.39 4.86 2obnA1 THR 20 HB 0.01 0.03 0.09 -0.04 4.32 4.41 2obnA1 THR 20 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 2obnA1 ILE 21 H 0.01 0.07 0.08 -0.55 8.25 7.86 2obnA1 ILE 21 HA 0.01 0.23 0.64 -0.75 4.18 4.31 2obnA1 ILE 21 HB 0.04 0.05 0.14 -0.04 1.89 2.07 2obnA1 ILE 21 HG12 0.03 -0.01 -0.08 -0.04 1.49 1.39 2obnA1 ILE 21 HG13 0.02 -0.02 -0.33 -0.04 1.21 0.84 2obnA1 ILE 21 HG23 0.03 -0.01 0.05 -0.04 0.93 0.95 2obnA1 ILE 21 HD13 0.07 0.03 -0.09 -0.04 0.88 0.84 2obnA1 GLY 22 H -0.00 0.19 -0.36 -0.55 8.43 7.71 2obnA1 GLY 22 HA2 -0.02 0.28 0.79 -0.51 4.01 4.55 2obnA1 GLY 22 HA3 -0.02 -0.01 0.27 -0.51 4.01 3.75 2obnA1 LYS 23 H -0.01 0.22 -0.28 -0.55 8.42 7.80 2obnA1 LYS 23 HA -0.01 0.12 0.34 -0.75 4.32 4.01 2obnA1 THR 24 H -0.02 0.16 -0.19 -0.55 8.28 7.68 2obnA1 THR 24 HA -0.01 0.03 0.38 -0.75 4.39 4.03 2obnA1 THR 24 HB -0.04 0.09 0.01 -0.04 4.32 4.33 2obnA1 THR 24 HG23 -0.05 0.02 -0.17 -0.04 1.22 0.98 2obnA1 GLY 25 H -0.04 0.48 0.05 -0.55 8.43 8.37 2obnA1 GLY 25 HA2 -0.04 0.05 0.38 -0.51 4.01 3.89 2obnA1 GLY 25 HA3 -0.05 0.02 0.26 -0.51 4.01 3.73 2obnA1 LEU 26 H -0.03 0.52 -0.20 -0.55 8.37 8.11 2obnA1 LEU 26 HA -0.04 0.03 0.41 -0.75 4.35 3.99 2obnA1 LEU 26 HB2 -0.02 0.06 0.06 -0.04 1.64 1.70 2obnA1 LEU 26 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.56 2obnA1 LEU 26 HG -0.03 0.02 0.02 -0.04 1.64 1.60 2obnA1 LEU 26 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.81 2obnA1 LEU 26 HD23 -0.05 -0.01 0.04 -0.04 0.89 0.83 2obnA1 ALA 27 H 0.01 0.39 -0.27 -0.55 8.40 7.99 2obnA1 ALA 27 HA 0.08 0.04 0.52 -0.75 4.34 4.22 2obnA1 ALA 27 HB3 0.10 0.02 0.09 -0.04 1.41 1.58 2obnA1 LEU 28 H 0.02 0.42 -0.10 -0.55 8.37 8.16 2obnA1 LEU 28 HA 0.07 0.06 0.51 -0.75 4.35 4.24 2obnA1 LEU 28 HB2 -0.01 0.06 0.15 -0.04 1.64 1.80 2obnA1 LEU 28 HB3 0.01 0.00 -0.02 -0.04 1.64 1.59 2obnA1 LEU 28 HG 0.00 0.12 0.00 -0.04 1.64 1.73 2obnA1 LEU 28 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 2obnA1 LEU 28 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 2obnA1 LEU 29 H -0.03 0.59 -0.07 -0.55 8.37 8.32 2obnA1 LEU 29 HA -0.04 0.06 0.40 -0.75 4.35 4.02 2obnA1 LEU 29 HB2 -0.06 0.10 0.11 -0.04 1.64 1.75 2obnA1 LEU 29 HB3 -0.07 -0.04 -0.06 -0.04 1.64 1.43 2obnA1 LEU 29 HG -0.06 0.08 -0.00 -0.04 1.64 1.62 2obnA1 LEU 29 HD13 -0.07 -0.05 -0.14 -0.04 0.93 0.63 2obnA1 LEU 29 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.64 2obnA1 ARG 30 H -0.07 0.29 -0.43 -0.55 8.46 7.69 2obnA1 ARG 30 HA -0.18 -0.02 0.48 -0.75 4.34 3.88 2obnA1 ARG 30 HB2 -0.18 0.07 0.12 -0.04 1.90 1.87 2obnA1 ARG 30 HB3 -0.37 0.05 0.12 -0.04 1.80 1.55 2obnA1 ARG 30 HG2 -0.87 0.02 -0.05 -0.04 1.67 0.72 2obnA1 ARG 30 HG3 -0.27 -0.07 0.06 -0.04 1.67 1.35 2obnA1 ARG 30 HD2 -0.26 -0.03 -0.03 -0.04 3.22 2.86 2obnA1 ARG 30 HD3 -0.17 -0.06 -0.02 -0.04 3.22 2.93 2obnA1 TYR 31 H 0.04 0.28 -0.17 -0.55 8.29 7.89 2obnA1 TYR 31 HA 0.05 0.19 1.00 -0.75 4.56 5.04 2obnA1 TYR 31 HB2 0.04 0.09 0.04 -0.04 3.06 3.19 2obnA1 TYR 31 HB3 0.11 -0.05 0.01 -0.04 2.98 3.01 2obnA1 TYR 31 HD2 0.18 0.07 0.01 -0.04 7.15 7.37 2obnA1 TYR 31 HE2 0.16 -0.06 -0.03 -0.04 6.85 6.88 2obnA1 SER 32 H 0.08 0.69 0.21 -0.55 8.46 8.89 2obnA1 SER 32 HA 0.08 0.03 0.47 -0.75 4.49 4.32 2obnA1 SER 32 HB2 0.05 -0.09 0.17 -0.04 3.95 4.04 2obnA1 SER 32 HB3 0.02 0.11 0.11 -0.04 3.93 4.14 2obnA1 GLU 33 H 0.05 0.14 0.24 -0.55 8.60 8.48 2obnA1 GLU 33 HA -0.00 0.12 0.56 -0.75 4.29 4.21 2obnA1 ALA 34 H 0.03 -0.07 -0.26 -0.55 8.40 7.55 2obnA1 ALA 34 HA 0.01 0.18 0.48 -0.75 4.34 4.26 2obnA1 ALA 34 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 2obnA1 PRO 35 HA -0.01 0.09 0.55 -0.51 4.44 4.56 2obnA1 PRO 35 HB2 0.00 -0.03 0.03 -0.04 2.28 2.24 2obnA1 PRO 35 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 2obnA1 PRO 35 HG2 0.01 -0.01 -0.16 -0.04 2.03 1.83 2obnA1 PRO 35 HG3 0.01 0.04 -0.08 -0.04 2.03 1.95 2obnA1 PRO 35 HD2 0.01 0.20 0.10 -0.04 3.68 3.95 2obnA1 PRO 35 HD3 0.01 0.16 0.13 -0.04 3.65 3.90 2obnA1 ILE 36 H -0.03 0.30 0.16 -0.55 8.25 8.13 2obnA1 ILE 36 HA -0.03 0.04 0.73 -0.75 4.18 4.16 2obnA1 ILE 36 HB -0.06 0.03 0.10 -0.04 1.89 1.92 2obnA1 ILE 36 HG12 -0.02 -0.09 -0.16 -0.04 1.49 1.18 2obnA1 ILE 36 HG13 -0.02 0.23 -0.17 -0.04 1.21 1.21 2obnA1 ILE 36 HG23 -0.08 -0.04 -0.20 -0.04 0.93 0.57 2obnA1 ILE 36 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.64 2obnA1 VAL 37 H -0.05 0.53 0.33 -0.55 8.24 8.50 2obnA1 VAL 37 HA -0.12 0.18 0.79 -0.75 4.13 4.22 2obnA1 VAL 37 HB 0.01 -0.03 0.10 -0.04 2.12 2.15 2obnA1 VAL 37 HG13 0.01 0.04 -0.12 -0.04 0.97 0.86 2obnA1 VAL 37 HG23 0.02 0.03 -0.25 -0.04 0.95 0.71 2obnA1 ALA 38 H -0.11 0.30 0.14 -0.55 8.40 8.18 2obnA1 ALA 38 HA -0.27 0.25 0.56 -0.75 4.34 4.13 2obnA1 ALA 38 HB3 -0.09 0.01 -0.08 -0.04 1.41 1.21 2obnA1 VAL 39 H -0.17 0.74 0.25 -0.55 8.24 8.52 2obnA1 VAL 39 HA -0.12 0.11 0.86 -0.75 4.13 4.23 2obnA1 VAL 39 HB -0.13 0.02 0.01 -0.04 2.12 1.98 2obnA1 VAL 39 HG13 -0.10 -0.03 -0.22 -0.04 0.97 0.57 2obnA1 VAL 39 HG23 -0.13 0.02 -0.19 -0.04 0.95 0.62 2obnA1 ILE 40 H -0.16 0.80 0.22 -0.55 8.25 8.56 2obnA1 ILE 40 HA -0.12 0.26 0.76 -0.75 4.18 4.33 2obnA1 ILE 40 HB -0.27 -0.07 0.11 -0.04 1.89 1.61 2obnA1 ILE 40 HG12 -0.06 0.07 -0.42 -0.04 1.49 1.04 2obnA1 ILE 40 HG13 -0.10 0.03 -0.45 -0.04 1.21 0.66 2obnA1 ILE 40 HG23 -0.27 -0.05 -0.35 -0.04 0.93 0.22 2obnA1 ILE 40 HD13 -0.07 -0.01 -0.30 -0.04 0.88 0.46 2obnA1 ASP 41 H -0.08 0.77 0.02 -0.55 8.40 8.56 2obnA1 ASP 41 HA -0.10 -0.11 0.44 -0.75 4.63 4.10 2obnA1 ASP 41 HB2 -0.11 0.20 -0.42 -0.04 2.71 2.35 2obnA1 ASP 41 HB3 -0.05 0.10 -0.18 -0.04 2.70 2.53 2obnA1 ARG 42 H 0.44 0.11 0.15 -0.55 8.46 8.61 2obnA1 ARG 42 HA 0.08 0.12 0.47 -0.75 4.34 4.26 2obnA1 ARG 42 HB2 0.06 -0.11 0.16 -0.04 1.90 1.97 2obnA1 ARG 42 HB3 0.03 0.08 0.03 -0.04 1.80 1.91 2obnA1 ARG 42 HG2 0.04 0.10 0.15 -0.04 1.67 1.91 2obnA1 ARG 42 HG3 0.05 -0.04 0.17 -0.04 1.67 1.80 2obnA1 ARG 42 HD2 -0.05 0.04 0.04 -0.04 3.22 3.20 2obnA1 ARG 42 HD3 -0.15 0.02 0.06 -0.04 3.22 3.10 2obnA1 ASN 43 H 0.07 -0.09 -0.09 -0.55 8.53 7.88 2obnA1 ASN 43 HA 0.02 0.16 0.39 -0.75 4.76 4.57 2obnA1 ASN 43 HB2 0.02 -0.13 0.01 -0.04 2.88 2.74 2obnA1 ASN 43 HB3 0.01 0.13 0.06 -0.04 2.79 2.95 2obnA1 ASN 43 HD21 0.02 0.05 0.05 -0.04 7.03 7.11 2obnA1 ASN 43 HD22 0.02 0.03 0.06 -0.04 7.74 7.80 2obnA1 CYS 44 H 0.01 0.18 -0.59 -0.55 8.50 7.55 2obnA1 CYS 44 HA 0.00 0.27 0.79 -0.75 4.58 4.88 2obnA1 CYS 44 HB2 -0.02 -0.02 -0.13 -0.04 2.97 2.76 2obnA1 CYS 44 HB3 -0.02 0.05 0.01 -0.04 2.97 2.96 2obnA1 ALA 45 H 0.01 0.20 -0.13 -0.55 8.40 7.94 2obnA1 ALA 45 HA -0.00 0.06 0.08 -0.75 4.34 3.73 2obnA1 ALA 45 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.33 2obnA1 GLY 46 H 0.01 0.71 0.37 -0.55 8.43 8.97 2obnA1 GLY 46 HA2 0.03 -0.01 0.42 -0.51 4.01 3.94 2obnA1 GLY 46 HA3 0.02 0.03 0.47 -0.51 4.01 4.02 2obnA1 GLN 47 H 0.00 0.43 -0.34 -0.55 8.47 8.01 2obnA1 GLN 47 HA 0.01 0.08 0.56 -0.75 4.36 4.26 2obnA1 GLN 47 HB2 -0.01 0.08 -0.02 -0.04 2.15 2.16 2obnA1 GLN 47 HB3 -0.00 -0.07 0.03 -0.04 2.02 1.94 2obnA1 GLN 47 HG2 0.00 -0.02 -0.12 -0.04 2.40 2.22 2obnA1 GLN 47 HG3 0.00 0.15 -0.33 -0.04 2.39 2.17 2obnA1 GLN 47 HE21 0.00 0.00 0.02 -0.04 6.97 6.95 2obnA1 GLN 47 HE22 0.00 0.00 -0.05 -0.04 7.69 7.60 2obnA1 SER 48 H 0.01 0.12 0.13 -0.55 8.46 8.17 2obnA1 SER 48 HA 0.04 0.15 0.64 -0.75 4.49 4.57 2obnA1 SER 48 HB2 0.02 0.11 0.13 -0.04 3.95 4.17 2obnA1 SER 48 HB3 0.00 -0.02 0.19 -0.04 3.93 4.06 2obnA1 LEU 49 H -0.01 0.27 0.20 -0.55 8.37 8.28 2obnA1 LEU 49 HA -0.05 0.04 0.32 -0.75 4.35 3.90 2obnA1 LEU 49 HB2 -0.10 0.08 0.11 -0.04 1.64 1.69 2obnA1 LEU 49 HB3 -0.07 0.06 0.13 -0.04 1.64 1.72 2obnA1 LEU 49 HG -0.08 0.04 -0.23 -0.04 1.64 1.33 2obnA1 LEU 49 HD13 -0.08 -0.03 -0.04 -0.04 0.93 0.74 2obnA1 LEU 49 HD23 -0.11 0.07 -0.10 -0.04 0.89 0.71 2obnA1 ARG 50 H -0.02 0.05 -0.16 -0.55 8.46 7.78 2obnA1 ARG 50 HA -0.15 0.27 0.28 -0.75 4.34 3.99 2obnA1 ARG 50 HB2 -0.04 0.12 0.02 -0.04 1.90 1.96 2obnA1 ARG 50 HB3 -0.04 -0.13 0.01 -0.04 1.80 1.59 2obnA1 ARG 50 HG2 -0.46 0.17 -0.30 -0.04 1.67 1.04 2obnA1 ARG 50 HG3 -0.16 0.00 -0.08 -0.04 1.67 1.39 2obnA1 ARG 50 HD2 -0.07 -0.06 -0.16 -0.04 3.22 2.89 2obnA1 ARG 50 HD3 -0.16 -0.05 -0.40 -0.04 3.22 2.57 2obnA1 GLU 51 H -0.03 0.01 -0.22 -0.55 8.60 7.81 2obnA1 GLU 51 HA -0.05 0.09 0.31 -0.75 4.29 3.89 2obnA1 ILE 52 H -0.04 0.41 -0.26 -0.55 8.25 7.81 2obnA1 ILE 52 HA -0.03 0.15 0.69 -0.75 4.18 4.24 2obnA1 ILE 52 HB -0.02 -0.05 0.04 -0.04 1.89 1.82 2obnA1 ILE 52 HG12 -0.04 0.14 -0.04 -0.04 1.49 1.51 2obnA1 ILE 52 HG13 -0.04 0.04 -0.34 -0.04 1.21 0.83 2obnA1 ILE 52 HG23 -0.02 -0.00 -0.06 -0.04 0.93 0.81 2obnA1 ILE 52 HD13 -0.03 -0.06 -0.21 -0.04 0.88 0.55 2obnA1 THR 53 H -0.07 0.18 -0.22 -0.55 8.28 7.62 2obnA1 THR 53 HA -0.05 0.21 0.95 -0.75 4.39 4.75 2obnA1 THR 53 HB -0.06 -0.05 0.10 -0.04 4.32 4.27 2obnA1 THR 53 HG23 -0.05 0.01 -0.15 -0.04 1.22 0.98 2obnA1 GLY 54 H -0.11 0.57 0.18 -0.55 8.43 8.51 2obnA1 GLY 54 HA2 -0.20 0.03 0.36 -0.51 4.01 3.70 2obnA1 GLY 54 HA3 -0.13 0.09 0.67 -0.51 4.01 4.14 2obnA1 ILE 55 H -0.13 0.08 -0.48 -0.55 8.25 7.17 2obnA1 ILE 55 HA -0.13 0.02 0.31 -0.75 4.18 3.62 2obnA1 ILE 55 HB -0.09 -0.02 -0.08 -0.04 1.89 1.66 2obnA1 ILE 55 HG12 -0.09 0.01 -0.04 -0.04 1.49 1.33 2obnA1 ILE 55 HG13 -0.09 0.03 -0.08 -0.04 1.21 1.04 2obnA1 ILE 55 HG23 -0.07 -0.02 -0.22 -0.04 0.93 0.58 2obnA1 ILE 55 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.72 2obnA1 TYR 56 H 0.04 0.11 0.16 -0.55 8.29 8.04 2obnA1 TYR 56 HA -0.02 0.12 0.47 -0.75 4.56 4.38 2obnA1 TYR 56 HB2 -0.04 0.01 0.13 -0.04 3.06 3.12 2obnA1 TYR 56 HB3 -0.03 -0.02 0.00 -0.04 2.98 2.90 2obnA1 TYR 56 HD2 -0.03 -0.02 0.04 -0.04 7.15 7.10 2obnA1 TYR 56 HE2 -0.02 -0.04 -0.00 -0.04 6.85 6.74 2obnA1 ARG 57 H 0.03 0.08 -0.08 -0.55 8.46 7.93 2obnA1 ARG 57 HA 0.06 0.03 0.41 -0.75 4.34 4.09 2obnA1 ARG 57 HB2 -0.01 0.09 -0.01 -0.04 1.90 1.93 2obnA1 ARG 57 HB3 -0.00 0.02 0.07 -0.04 1.80 1.85 2obnA1 ARG 57 HG2 -0.04 0.15 0.04 -0.04 1.67 1.78 2obnA1 ARG 57 HG3 -0.04 -0.16 -0.08 -0.04 1.67 1.35 2obnA1 ARG 57 HD2 -0.06 0.03 0.05 -0.04 3.22 3.20 2obnA1 ARG 57 HD3 -0.07 -0.07 -0.17 -0.04 3.22 2.86 2obnA1 TYR 58 H 0.13 0.12 0.18 -0.55 8.29 8.16 2obnA1 TYR 58 HA -0.03 0.04 0.73 -0.75 4.56 4.54 2obnA1 TYR 58 HB2 -0.01 -0.01 0.09 -0.04 3.06 3.09 2obnA1 TYR 58 HB3 -0.02 0.01 0.15 -0.04 2.98 3.09 2obnA1 TYR 58 HD2 -0.03 -0.01 -0.04 -0.04 7.15 7.03 2obnA1 TYR 58 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.69 2obnA1 VAL 59 H -0.57 0.18 0.11 -0.55 8.24 7.41 2obnA1 VAL 59 HA -0.58 0.26 0.53 -0.75 4.13 3.58 2obnA1 VAL 59 HB -0.25 -0.13 -0.12 -0.04 2.12 1.58 2obnA1 VAL 59 HG13 -0.25 0.04 -0.40 -0.04 0.97 0.31 2obnA1 VAL 59 HG23 -0.16 0.05 -0.33 -0.04 0.95 0.47 2obnA1 PRO 60 HA -0.24 0.05 0.64 -0.51 4.44 4.38 2obnA1 PRO 60 HB2 -0.24 -0.02 -0.06 -0.04 2.28 1.92 2obnA1 PRO 60 HB3 -0.12 0.01 0.09 -0.04 2.02 1.96 2obnA1 PRO 60 HG2 -0.95 0.11 0.20 -0.04 2.03 1.34 2obnA1 PRO 60 HG3 -0.93 0.05 0.10 -0.04 2.03 1.20 2obnA1 PRO 60 HD2 -0.50 0.26 0.08 -0.04 3.68 3.48 2obnA1 PRO 60 HD3 -0.59 0.11 0.07 -0.04 3.65 3.19 2obnA1 ILE 61 H -0.09 0.20 0.22 -0.55 8.25 8.03 2obnA1 ILE 61 HA -0.11 0.26 0.89 -0.75 4.18 4.47 2obnA1 ILE 61 HB -0.04 -0.05 0.20 -0.04 1.89 1.96 2obnA1 ILE 61 HG12 -0.10 -0.03 -0.12 -0.04 1.49 1.21 2obnA1 ILE 61 HG13 -0.10 0.07 0.02 -0.04 1.21 1.16 2obnA1 ILE 61 HG23 -0.05 -0.03 -0.31 -0.04 0.93 0.49 2obnA1 ILE 61 HD13 -0.05 -0.01 -0.19 -0.04 0.88 0.59 2obnA1 VAL 62 H -0.06 0.69 0.30 -0.55 8.24 8.63 2obnA1 VAL 62 HA 0.03 0.17 0.93 -0.75 4.13 4.50 2obnA1 VAL 62 HB 0.06 -0.18 -0.02 -0.04 2.12 1.94 2obnA1 VAL 62 HG13 0.14 0.07 -0.24 -0.04 0.97 0.90 2obnA1 VAL 62 HG23 0.02 0.02 -0.24 -0.04 0.95 0.70 2obnA1 LYS 63 H 0.04 0.19 0.13 -0.55 8.42 8.23 2obnA1 LYS 63 HA 0.06 0.09 0.28 -0.75 4.32 3.99 2obnA1 SER 64 H 0.05 0.19 -0.10 -0.55 8.46 8.05 2obnA1 SER 64 HA 0.13 0.15 0.53 -0.75 4.49 4.55 2obnA1 SER 64 HB2 0.07 -0.04 0.12 -0.04 3.95 4.05 2obnA1 SER 64 HB3 0.07 0.17 -0.23 -0.04 3.93 3.90 2obnA1 VAL 65 H 0.06 0.18 0.10 -0.55 8.24 8.02 2obnA1 VAL 65 HA 0.01 0.14 0.36 -0.75 4.13 3.89 2obnA1 VAL 65 HB 0.03 -0.08 0.11 -0.04 2.12 2.14 2obnA1 VAL 65 HG13 0.02 0.07 -0.21 -0.04 0.97 0.80 2obnA1 VAL 65 HG23 -0.00 0.05 0.03 -0.04 0.95 0.99 2obnA1 GLU 66 H 0.03 0.03 -0.15 -0.55 8.60 7.97 2obnA1 GLU 66 HA 0.02 0.21 0.32 -0.75 4.29 4.09 2obnA1 GLU 66 HB2 0.03 0.02 0.05 -0.04 2.09 2.15 2obnA1 GLU 66 HB3 0.03 -0.09 0.00 -0.04 1.99 1.89 2obnA1 GLU 66 HG2 0.02 -0.00 -0.16 -0.04 2.34 2.15 2obnA1 GLU 66 HG3 0.01 0.07 0.02 -0.04 2.34 2.41 2obnA1 ALA 67 H 0.04 -0.06 -0.35 -0.55 8.40 7.48 2obnA1 ALA 67 HA 0.02 0.13 0.45 -0.75 4.34 4.20 2obnA1 ALA 67 HB3 0.05 -0.03 0.07 -0.04 1.41 1.45 2obnA1 ALA 68 H 0.05 0.27 -0.44 -0.55 8.40 7.73 2obnA1 ALA 68 HA 0.22 0.08 0.57 -0.75 4.34 4.46 2obnA1 ALA 68 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 2obnA1 LEU 69 H 0.03 0.30 -0.26 -0.55 8.37 7.90 2obnA1 LEU 69 HA 0.03 0.11 0.24 -0.75 4.35 3.97 2obnA1 LEU 69 HB2 0.00 0.05 0.10 -0.04 1.64 1.74 2obnA1 LEU 69 HB3 0.00 0.02 0.03 -0.04 1.64 1.65 2obnA1 LEU 69 HG 0.02 -0.00 0.06 -0.04 1.64 1.68 2obnA1 LEU 69 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 2obnA1 LEU 69 HD23 0.02 0.02 -0.04 -0.04 0.89 0.84 2obnA1 GLU 70 H -0.05 0.14 -0.42 -0.55 8.60 7.72 2obnA1 GLU 70 HA -0.13 0.02 0.42 -0.75 4.29 3.85 2obnA1 GLU 70 HB2 -0.16 -0.06 0.07 -0.04 2.09 1.90 2obnA1 GLU 70 HB3 -0.40 0.11 -0.01 -0.04 1.99 1.65 2obnA1 GLU 70 HG2 -0.65 0.05 -0.17 -0.04 2.34 1.53 2obnA1 GLU 70 HG3 -0.23 -0.03 0.05 -0.04 2.34 2.08 2obnA1 TYR 71 H 0.04 0.61 -0.30 -0.55 8.29 8.10 2obnA1 TYR 71 HA 0.00 0.10 0.72 -0.75 4.56 4.64 2obnA1 TYR 71 HB2 -0.01 0.05 -0.00 -0.04 3.06 3.05 2obnA1 TYR 71 HB3 -0.01 -0.01 0.12 -0.04 2.98 3.05 2obnA1 TYR 71 HD2 0.00 0.03 0.05 -0.04 7.15 7.19 2obnA1 TYR 71 HE2 0.02 -0.07 -0.02 -0.04 6.85 6.75 2obnA1 LYS 72 H 0.02 0.50 -0.35 -0.55 8.42 8.03 2obnA1 LYS 72 HA 0.02 0.09 0.30 -0.75 4.32 3.98 2obnA1 LYS 72 HB2 0.04 0.08 -0.09 -0.04 1.87 1.86 2obnA1 LYS 72 HB3 0.02 -0.03 0.13 -0.04 1.79 1.87 2obnA1 LYS 72 HG2 0.00 0.05 -0.18 -0.04 1.46 1.29 2obnA1 LYS 72 HG3 0.01 -0.07 -0.06 -0.04 1.46 1.30 2obnA1 PRO 73 HA 0.03 0.04 0.37 -0.51 4.44 4.37 2obnA1 PRO 73 HB2 0.02 0.02 -0.23 -0.04 2.28 2.04 2obnA1 PRO 73 HB3 0.03 -0.04 -0.27 -0.04 2.02 1.69 2obnA1 PRO 73 HG2 0.03 0.05 -0.14 -0.04 2.03 1.93 2obnA1 PRO 73 HG3 0.04 -0.11 -0.28 -0.04 2.03 1.64 2obnA1 PRO 73 HD2 0.04 0.07 0.03 -0.04 3.68 3.78 2obnA1 PRO 73 HD3 0.10 0.13 -0.32 -0.04 3.65 3.52 2obnA1 GLN 74 H 0.02 0.50 0.31 -0.55 8.47 8.75 2obnA1 GLN 74 HA 0.02 0.22 0.76 -0.75 4.36 4.61 2obnA1 GLN 74 HB2 0.02 -0.12 0.19 -0.04 2.15 2.19 2obnA1 GLN 74 HB3 0.02 0.03 0.08 -0.04 2.02 2.10 2obnA1 GLN 74 HG2 0.02 0.05 0.01 -0.04 2.40 2.44 2obnA1 GLN 74 HG3 0.02 0.11 -0.08 -0.04 2.39 2.40 2obnA1 GLN 74 HE21 0.01 -0.02 0.05 -0.04 6.97 6.98 2obnA1 GLN 74 HE22 0.01 0.02 0.04 -0.04 7.69 7.72 2obnA1 VAL 75 H 0.02 0.36 0.21 -0.55 8.24 8.28 2obnA1 VAL 75 HA 0.03 0.48 0.92 -0.75 4.13 4.81 2obnA1 VAL 75 HB 0.03 -0.08 -0.07 -0.04 2.12 1.95 2obnA1 VAL 75 HG13 0.06 -0.03 -0.34 -0.04 0.97 0.62 2obnA1 VAL 75 HG23 0.04 0.00 -0.25 -0.04 0.95 0.70 2obnA1 LEU 76 H 0.02 0.87 0.30 -0.55 8.37 9.01 2obnA1 LEU 76 HA -0.02 0.21 0.97 -0.75 4.35 4.76 2obnA1 LEU 76 HB2 -0.01 0.04 0.02 -0.04 1.64 1.66 2obnA1 LEU 76 HB3 -0.00 0.04 0.19 -0.04 1.64 1.82 2obnA1 LEU 76 HG -0.05 -0.07 -0.35 -0.04 1.64 1.13 2obnA1 LEU 76 HD13 -0.06 0.02 -0.12 -0.04 0.93 0.74 2obnA1 LEU 76 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.67 2obnA1 VAL 77 H -0.03 0.70 0.37 -0.55 8.24 8.73 2obnA1 VAL 77 HA -0.03 0.19 1.02 -0.75 4.13 4.55 2obnA1 VAL 77 HB -0.03 -0.05 0.05 -0.04 2.12 2.05 2obnA1 VAL 77 HG13 -0.05 -0.00 -0.27 -0.04 0.97 0.61 2obnA1 VAL 77 HG23 0.02 0.03 -0.17 -0.04 0.95 0.79 2obnA1 ILE 78 H -0.07 0.62 0.31 -0.55 8.25 8.55 2obnA1 ILE 78 HA -0.12 -0.03 0.73 -0.75 4.18 4.00 2obnA1 ILE 78 HB -0.08 -0.15 0.37 -0.04 1.89 2.00 2obnA1 ILE 78 HG12 -0.11 -0.03 -0.01 -0.04 1.49 1.30 2obnA1 ILE 78 HG13 -0.07 0.18 0.06 -0.04 1.21 1.35 2obnA1 ILE 78 HG23 -0.06 0.02 0.08 -0.04 0.93 0.93 2obnA1 ILE 78 HD13 -0.05 -0.02 0.03 -0.04 0.88 0.79 2obnA1 GLY 79 H -0.11 0.51 0.36 -0.55 8.43 8.65 2obnA1 GLY 79 HA2 -0.06 0.14 0.64 -0.51 4.01 4.22 2obnA1 GLY 79 HA3 -0.07 -0.01 0.31 -0.51 4.01 3.73 2obnA1 ILE 80 H -0.07 0.10 -0.05 -0.55 8.25 7.69 2obnA1 ILE 80 HA -0.01 0.32 0.94 -0.75 4.18 4.68 2obnA1 ILE 80 HB 0.06 0.03 -0.15 -0.04 1.89 1.78 2obnA1 ILE 80 HG12 -0.15 0.09 -0.07 -0.04 1.49 1.32 2obnA1 ILE 80 HG13 -0.07 0.03 -0.09 -0.04 1.21 1.03 2obnA1 ILE 80 HG23 -0.03 0.02 -0.38 -0.04 0.93 0.50 2obnA1 ILE 80 HD13 -0.15 -0.03 -0.11 -0.04 0.88 0.55 2obnA1 ALA 81 H 0.03 0.46 0.20 -0.55 8.40 8.55 2obnA1 ALA 81 HA 0.06 0.14 0.74 -0.75 4.34 4.53 2obnA1 ALA 81 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 2obnA1 PRO 82 HA 0.03 -0.03 0.57 -0.51 4.44 4.50 2obnA1 PRO 82 HB2 -0.04 0.13 -0.01 -0.04 2.28 2.33 2obnA1 PRO 82 HB3 -0.05 -0.12 0.07 -0.04 2.02 1.89 2obnA1 PRO 82 HG2 -0.06 0.29 -0.20 -0.04 2.03 2.02 2obnA1 PRO 82 HG3 -0.21 -0.04 -0.07 -0.04 2.03 1.67 2obnA1 PRO 82 HD2 -0.00 0.13 0.21 -0.04 3.68 3.98 2obnA1 PRO 82 HD3 0.03 0.01 0.09 -0.04 3.65 3.74 2obnA1 LYS 83 H 0.01 -0.02 0.12 -0.55 8.42 7.98 2obnA1 LYS 83 HA 0.02 0.16 0.37 -0.75 4.32 4.12 2obnA1 GLY 85 HA2 -0.02 -0.17 0.35 -0.51 4.01 3.67 2obnA1 GLY 85 HA3 -0.03 -0.06 0.49 -0.51 4.01 3.89 2obnA1 GLY 86 H -0.03 -0.00 -0.02 -0.55 8.43 7.84 2obnA1 GLY 86 HA2 -0.01 0.16 0.67 -0.51 4.01 4.31 2obnA1 GLY 86 HA3 -0.01 -0.06 0.36 -0.51 4.01 3.80 2obnA1 ILE 87 H -0.02 0.15 0.08 -0.55 8.25 7.92 2obnA1 ILE 87 HA -0.38 0.24 0.90 -0.75 4.18 4.19 2obnA1 ILE 87 HB -0.00 -0.03 0.13 -0.04 1.89 1.95 2obnA1 ILE 87 HG12 -0.15 0.07 -0.12 -0.04 1.49 1.24 2obnA1 ILE 87 HG13 -0.01 -0.09 -0.06 -0.04 1.21 1.00 2obnA1 ILE 87 HG23 -0.85 0.03 -0.06 -0.04 0.93 0.02 2obnA1 ILE 87 HD13 0.00 0.01 -0.08 -0.04 0.88 0.78 2obnA1 PRO 88 HA -0.12 0.09 0.46 -0.51 4.44 4.36 2obnA1 PRO 88 HB2 -0.37 -0.12 -0.02 -0.04 2.28 1.72 2obnA1 PRO 88 HB3 -0.15 0.04 0.10 -0.04 2.02 1.97 2obnA1 PRO 88 HG2 -0.63 0.04 0.02 -0.04 2.03 1.41 2obnA1 PRO 88 HG3 -0.30 0.11 -0.01 -0.04 2.03 1.79 2obnA1 PRO 88 HD2 -2.13 0.03 0.16 -0.04 3.68 1.71 2obnA1 PRO 88 HD3 -0.61 0.46 0.10 -0.04 3.65 3.56 2obnA1 ASP 89 H 0.04 0.17 0.19 -0.55 8.40 8.26 2obnA1 ASP 89 HA 0.42 0.15 0.43 -0.75 4.63 4.88 2obnA1 ASP 89 HB2 0.09 -0.02 0.13 -0.04 2.71 2.87 2obnA1 ASP 89 HB3 0.14 0.04 0.09 -0.04 2.70 2.92 2obnA1 ASP 90 H 0.08 0.09 -0.18 -0.55 8.40 7.84 2obnA1 ASP 90 HA 0.11 0.12 0.42 -0.75 4.63 4.53 2obnA1 ASP 90 HB2 0.01 0.01 0.12 -0.04 2.71 2.81 2obnA1 ASP 90 HB3 0.05 0.03 0.07 -0.04 2.70 2.81 2obnA1 TYR 91 H 0.12 0.41 -0.57 -0.55 8.29 7.70 2obnA1 TYR 91 HA -0.07 0.08 0.66 -0.75 4.56 4.47 2obnA1 TYR 91 HB2 -0.47 0.25 0.03 -0.04 3.06 2.83 2obnA1 TYR 91 HB3 -0.36 -0.01 -0.04 -0.04 2.98 2.53 2obnA1 TYR 91 HD2 -0.14 -0.09 -0.14 -0.04 7.15 6.74 2obnA1 TYR 91 HE2 -0.05 0.04 -0.04 -0.04 6.85 6.76 2obnA1 TRP 92 H 0.05 0.34 -0.08 -0.55 7.97 7.73 2obnA1 TRP 92 HA 0.08 0.05 0.25 -0.75 4.62 4.24 2obnA1 TRP 92 HB2 0.04 0.07 0.12 -0.04 3.23 3.42 2obnA1 TRP 92 HB3 0.04 0.02 0.01 -0.04 3.23 3.26 2obnA1 TRP 92 HD1 0.02 0.12 0.18 -0.04 7.22 7.50 2obnA1 TRP 92 HE1 -0.01 0.07 -0.07 -0.04 10.20 10.14 2obnA1 TRP 92 HE3 0.04 -0.03 -0.01 -0.04 7.59 7.55 2obnA1 TRP 92 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 2obnA1 TRP 92 HZ3 0.03 -0.01 -0.03 -0.04 7.13 7.09 2obnA1 TRP 92 HH2 0.02 0.03 -0.02 -0.04 7.19 7.18 2obnA1 ILE 93 H 0.20 0.17 -0.21 -0.55 8.25 7.86 2obnA1 ILE 93 HA 0.13 0.11 0.39 -0.75 4.18 4.05 2obnA1 ILE 93 HB 0.08 0.00 0.05 -0.04 1.89 1.98 2obnA1 ILE 93 HG23 0.06 0.01 -0.07 -0.04 0.93 0.88 2obnA1 GLU 94 H 0.07 0.20 -0.24 -0.55 8.60 8.08 2obnA1 GLU 94 HA 0.04 -0.05 0.36 -0.75 4.29 3.89 2obnA1 GLU 94 HB2 -0.02 0.21 0.17 -0.04 2.09 2.40 2obnA1 GLU 94 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.96 2obnA1 GLU 94 HG2 0.04 0.07 0.12 -0.04 2.34 2.52 2obnA1 GLU 94 HG3 0.10 0.00 0.09 -0.04 2.34 2.49 2obnA1 LEU 95 H 0.04 0.40 -0.18 -0.55 8.37 8.07 2obnA1 LEU 95 HA 0.01 0.08 0.39 -0.75 4.35 4.08 2obnA1 LEU 95 HB2 0.09 0.04 0.08 -0.04 1.64 1.81 2obnA1 LEU 95 HB3 0.04 0.03 -0.04 -0.04 1.64 1.62 2obnA1 LEU 95 HG -0.10 0.16 -0.06 -0.04 1.64 1.60 2obnA1 LEU 95 HD13 -0.27 -0.01 -0.09 -0.04 0.93 0.52 2obnA1 LEU 95 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.69 2obnA1 LYS 96 H 0.13 0.54 -0.01 -0.55 8.42 8.53 2obnA1 LYS 96 HA 0.09 0.08 0.41 -0.75 4.32 4.14 2obnA1 LYS 96 HB2 0.11 0.02 0.11 -0.04 1.87 2.06 2obnA1 LYS 96 HB3 0.08 0.01 0.01 -0.04 1.79 1.85 2obnA1 THR 97 H 0.06 0.49 -0.22 -0.55 8.28 8.07 2obnA1 THR 97 HA 0.04 0.03 0.39 -0.75 4.39 4.10 2obnA1 THR 97 HB 0.04 0.04 0.08 -0.04 4.32 4.44 2obnA1 THR 97 HG23 0.03 -0.03 -0.12 -0.04 1.22 1.06 2obnA1 ALA 98 H 0.03 0.33 -0.30 -0.55 8.40 7.92 2obnA1 ALA 98 HA 0.02 0.06 0.37 -0.75 4.34 4.04 2obnA1 ALA 98 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 2obnA1 LEU 99 H 0.04 0.37 -0.12 -0.55 8.37 8.11 2obnA1 LEU 99 HA 0.04 0.10 0.38 -0.75 4.35 4.11 2obnA1 LEU 99 HB2 0.06 -0.02 0.10 -0.04 1.64 1.73 2obnA1 LEU 99 HB3 0.05 0.08 -0.23 -0.04 1.64 1.49 2obnA1 LEU 99 HG 0.05 0.07 -0.01 -0.04 1.64 1.71 2obnA1 LEU 99 HD13 0.08 0.01 -0.08 -0.04 0.93 0.89 2obnA1 LEU 99 HD23 0.05 0.00 -0.14 -0.04 0.89 0.76 2obnA1 GLN 100 H 0.04 0.51 -0.10 -0.55 8.47 8.38 2obnA1 GLN 100 HA 0.03 0.10 0.49 -0.75 4.36 4.23 2obnA1 GLN 100 HB2 0.03 0.04 0.11 -0.04 2.15 2.29 2obnA1 GLN 100 HB3 0.02 -0.07 0.01 -0.04 2.02 1.95 2obnA1 ALA 101 H 0.03 0.28 -0.43 -0.55 8.40 7.73 2obnA1 ALA 101 HA 0.02 0.02 0.53 -0.75 4.34 4.15 2obnA1 ALA 101 HB3 0.02 -0.01 0.12 -0.04 1.41 1.49 2obnA1 GLY 102 H 0.02 0.35 -0.82 -0.55 8.43 7.44 2obnA1 GLY 102 HA2 0.02 0.02 0.20 -0.51 4.01 3.74 2obnA1 GLY 102 HA3 0.02 0.01 0.24 -0.51 4.01 3.77 2obnA1 SER 104 HA 0.05 -0.04 0.28 -0.75 4.49 4.02 2obnA1 SER 104 HB2 0.05 -0.00 0.12 -0.04 3.95 4.08 2obnA1 SER 104 HB3 0.07 -0.00 0.10 -0.04 3.93 4.07 2obnA1 LEU 105 H 0.07 0.47 0.37 -0.55 8.37 8.73 2obnA1 LEU 105 HA 0.03 0.33 1.08 -0.75 4.35 5.04 2obnA1 LEU 105 HB2 0.05 -0.11 0.15 -0.04 1.64 1.69 2obnA1 LEU 105 HB3 0.02 -0.09 -0.04 -0.04 1.64 1.49 2obnA1 LEU 105 HG 0.04 0.09 -0.15 -0.04 1.64 1.58 2obnA1 LEU 105 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.82 2obnA1 LEU 105 HD23 0.01 0.04 -0.03 -0.04 0.89 0.88 2obnA1 VAL 106 H 0.02 0.66 0.31 -0.55 8.24 8.68 2obnA1 VAL 106 HA 0.10 0.14 0.93 -0.75 4.13 4.56 2obnA1 VAL 106 HB 0.02 -0.08 0.17 -0.04 2.12 2.19 2obnA1 VAL 106 HG13 -0.12 0.00 -0.13 -0.04 0.97 0.68 2obnA1 VAL 106 HG23 0.25 0.03 -0.20 -0.04 0.95 1.00 2obnA1 ASN 107 H -0.10 0.89 0.30 -0.55 8.53 9.07 2obnA1 ASN 107 HA -0.10 0.03 0.93 -0.75 4.76 4.86 2obnA1 ASN 107 HB2 -0.04 -0.00 -0.02 -0.04 2.88 2.78 2obnA1 ASN 107 HB3 -0.07 0.03 0.18 -0.04 2.79 2.89 2obnA1 ASN 107 HD21 -0.04 0.59 0.02 -0.04 7.03 7.57 2obnA1 ASN 107 HD22 -0.03 -0.29 0.06 -0.04 7.74 7.44 2obnA1 GLY 108 H -0.13 0.22 0.25 -0.55 8.43 8.22 2obnA1 GLY 108 HA2 -0.24 0.09 0.75 -0.51 4.01 4.10 2obnA1 GLY 108 HA3 -0.17 0.06 0.31 -0.51 4.01 3.70 2obnA1 LEU 109 H -0.09 -0.03 -0.10 -0.55 8.37 7.60 2obnA1 LEU 109 HA -0.09 0.13 0.54 -0.75 4.35 4.18 2obnA1 LEU 109 HB2 -0.04 0.11 0.01 -0.04 1.64 1.68 2obnA1 LEU 109 HB3 -0.02 -0.07 0.12 -0.04 1.64 1.63 2obnA1 LEU 109 HG -0.01 -0.11 0.10 -0.04 1.64 1.58 2obnA1 LEU 109 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2obnA1 LEU 109 HD23 0.04 0.05 0.13 -0.04 0.89 1.07 2obnA1 HIS 110 H 0.04 0.18 0.15 -0.55 8.41 8.23 2obnA1 HIS 110 HA -0.03 0.13 0.47 -0.75 4.63 4.44 2obnA1 HIS 110 HB2 -0.02 0.02 0.12 -0.04 3.26 3.34 2obnA1 HIS 110 HB3 -0.01 0.01 -0.03 -0.04 3.20 3.14 2obnA1 HIS 110 HD2 -0.02 0.05 0.04 -0.04 6.97 7.00 2obnA1 HIS 110 HE1 -0.02 0.08 -0.30 -0.04 7.75 7.47 2obnA1 THR 111 H 0.05 0.01 -0.17 -0.55 8.28 7.61 2obnA1 THR 111 HA 0.05 0.18 0.58 -0.75 4.39 4.45 2obnA1 THR 111 HB 0.00 -0.07 -0.02 -0.04 4.32 4.19 2obnA1 THR 111 HG23 0.07 0.03 -0.15 -0.04 1.22 1.13 2obnA1 PRO 112 HA 0.02 0.05 0.48 -0.51 4.44 4.47 2obnA1 PRO 112 HB2 0.05 -0.09 -0.05 -0.04 2.28 2.15 2obnA1 PRO 112 HB3 0.04 0.10 0.04 -0.04 2.02 2.15 2obnA1 PRO 112 HG2 0.05 -0.02 0.07 -0.04 2.03 2.09 2obnA1 PRO 112 HG3 0.04 0.09 0.07 -0.04 2.03 2.19 2obnA1 PRO 112 HD2 0.05 0.02 0.22 -0.04 3.68 3.92 2obnA1 PRO 112 HD3 0.05 0.40 0.27 -0.04 3.65 4.32 2obnA1 LEU 113 H 0.03 0.12 0.12 -0.55 8.37 8.09 2obnA1 LEU 113 HA 0.10 0.20 0.78 -0.75 4.35 4.67 2obnA1 LEU 113 HB2 0.03 0.03 -0.04 -0.04 1.64 1.61 2obnA1 LEU 113 HB3 0.06 -0.00 0.03 -0.04 1.64 1.69 2obnA1 LEU 113 HG -0.02 0.11 -0.13 -0.04 1.64 1.56 2obnA1 LEU 113 HD13 -0.07 -0.01 -0.06 -0.04 0.93 0.76 2obnA1 LEU 113 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.63 2obnA1 ALA 114 H 0.06 0.07 -0.01 -0.55 8.40 7.98 2obnA1 ALA 114 HA 0.07 0.13 0.37 -0.75 4.34 4.16 2obnA1 ALA 114 HB3 0.08 0.05 0.08 -0.04 1.41 1.58 2obnA1 ASN 115 H 0.07 0.05 -0.40 -0.55 8.53 7.70 2obnA1 ASN 115 HA 0.05 0.28 0.81 -0.75 4.76 5.15 2obnA1 ASN 115 HB2 0.05 -0.02 -0.00 -0.04 2.88 2.87 2obnA1 ASN 115 HB3 0.04 0.01 0.14 -0.04 2.79 2.94 2obnA1 ASN 115 HD21 0.04 0.02 -0.07 -0.04 7.03 6.98 2obnA1 ASN 115 HD22 0.04 0.02 -0.01 -0.04 7.74 7.75 2obnA1 ILE 116 H 0.09 0.35 -0.38 -0.55 8.25 7.75 2obnA1 ILE 116 HA 0.07 0.19 0.74 -0.75 4.18 4.42 2obnA1 ILE 116 HB 0.16 0.09 0.16 -0.04 1.89 2.26 2obnA1 ILE 116 HG12 0.13 0.05 -0.03 -0.04 1.49 1.59 2obnA1 ILE 116 HG13 0.12 -0.08 -0.12 -0.04 1.21 1.09 2obnA1 ILE 116 HG23 0.13 -0.06 -0.04 -0.04 0.93 0.91 2obnA1 ILE 116 HD13 0.32 0.01 0.02 -0.04 0.88 1.19 2obnA1 PRO 117 HA 0.03 0.12 0.34 -0.51 4.44 4.42 2obnA1 PRO 117 HB2 0.00 -0.06 0.08 -0.04 2.28 2.27 2obnA1 PRO 117 HB3 0.01 0.07 0.05 -0.04 2.02 2.11 2obnA1 PRO 117 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 2obnA1 PRO 117 HG3 0.02 0.10 0.08 -0.04 2.03 2.18 2obnA1 PRO 117 HD2 0.02 0.04 0.25 -0.04 3.68 3.94 2obnA1 PRO 117 HD3 0.03 0.44 0.26 -0.04 3.65 4.34 2obnA1 ASP 118 H 0.01 0.10 -0.15 -0.55 8.40 7.82 2obnA1 ASP 118 HA 0.02 0.10 0.34 -0.75 4.63 4.34 2obnA1 ASP 118 HB2 -0.00 -0.04 0.03 -0.04 2.71 2.65 2obnA1 ASP 118 HB3 0.01 0.04 -0.03 -0.04 2.70 2.68 2obnA1 LEU 119 H 0.11 0.13 -0.24 -0.55 8.37 7.82 2obnA1 LEU 119 HA 0.11 0.08 0.52 -0.75 4.35 4.31 2obnA1 LEU 119 HB2 0.12 0.16 0.09 -0.04 1.64 1.97 2obnA1 LEU 119 HB3 0.11 0.02 -0.03 -0.04 1.64 1.70 2obnA1 LEU 119 HG 0.30 -0.10 0.00 -0.04 1.64 1.81 2obnA1 LEU 119 HD13 0.19 0.03 -0.01 -0.04 0.93 1.10 2obnA1 LEU 119 HD23 0.30 -0.01 -0.13 -0.04 0.89 1.01 2obnA1 ASN 120 H 0.07 0.50 -0.05 -0.55 8.53 8.51 2obnA1 ASN 120 HA 0.05 0.05 0.33 -0.75 4.76 4.43 2obnA1 ASN 120 HB2 0.05 0.04 -0.03 -0.04 2.88 2.90 2obnA1 ASN 120 HB3 0.04 -0.01 -0.01 -0.04 2.79 2.77 2obnA1 ASN 120 HD21 0.04 -0.02 0.03 -0.04 7.03 7.04 2obnA1 ASN 120 HD22 0.05 -0.03 0.07 -0.04 7.74 7.79 2obnA1 ALA 121 H 0.04 0.45 -0.23 -0.55 8.40 8.11 2obnA1 ALA 121 HA 0.03 0.05 0.46 -0.75 4.34 4.11 2obnA1 ALA 121 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 2obnA1 LEU 122 H 0.04 0.23 -0.37 -0.55 8.37 7.72 2obnA1 LEU 122 HA 0.03 0.05 0.48 -0.75 4.35 4.16 2obnA1 LEU 122 HB2 0.05 0.09 0.02 -0.04 1.64 1.76 2obnA1 LEU 122 HB3 0.04 -0.06 -0.06 -0.04 1.64 1.53 2obnA1 LEU 122 HG 0.05 0.22 0.11 -0.04 1.64 1.98 2obnA1 LEU 122 HD13 0.07 -0.03 0.05 -0.04 0.93 0.98 2obnA1 LEU 122 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 2obnA1 LEU 123 H 0.04 0.22 -0.54 -0.55 8.37 7.55 2obnA1 LEU 123 HA 0.04 0.01 0.40 -0.75 4.35 4.04 2obnA1 LEU 123 HB2 0.04 -0.08 0.02 -0.04 1.64 1.58 2obnA1 LEU 123 HB3 0.03 0.10 0.08 -0.04 1.64 1.81 2obnA1 LEU 123 HG 0.03 0.18 -0.23 -0.04 1.64 1.58 2obnA1 LEU 123 HD13 0.04 -0.05 -0.33 -0.04 0.93 0.55 2obnA1 LEU 123 HD23 0.04 -0.03 -0.05 -0.04 0.89 0.81 2obnA1 GLN 124 H 0.03 0.12 0.15 -0.55 8.47 8.22 2obnA1 GLN 124 HA 0.02 0.16 0.80 -0.75 4.36 4.59 2obnA1 GLN 124 HB2 0.02 0.02 0.09 -0.04 2.15 2.24 2obnA1 GLN 124 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 2obnA1 GLN 124 HG2 0.02 -0.06 -0.02 -0.04 2.40 2.30 2obnA1 GLN 124 HG3 0.02 0.19 -0.03 -0.04 2.39 2.54 2obnA1 GLN 124 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 2obnA1 GLN 124 HE22 0.01 -0.01 0.03 -0.04 7.69 7.69 2obnA1 PRO 125 HA 0.01 -0.02 0.44 -0.51 4.44 4.36 2obnA1 PRO 125 HB2 0.01 0.03 0.08 -0.04 2.28 2.36 2obnA1 PRO 125 HB3 0.01 -0.02 0.11 -0.04 2.02 2.07 2obnA1 PRO 125 HG2 0.01 0.00 0.10 -0.04 2.03 2.10 2obnA1 PRO 125 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 2obnA1 PRO 125 HD2 0.01 0.10 0.20 -0.04 3.68 3.96 2obnA1 PRO 125 HD3 0.01 0.17 0.24 -0.04 3.65 4.04 2obnA1 GLY 126 H 0.01 0.09 0.21 -0.55 8.43 8.19 2obnA1 GLY 126 HA2 0.00 -0.06 0.35 -0.51 4.01 3.79 2obnA1 GLY 126 HA3 0.01 0.12 0.61 -0.51 4.01 4.24 2obnA1 GLN 127 H 0.01 0.38 -0.02 -0.55 8.47 8.30 2obnA1 GLN 127 HA 0.02 0.17 0.92 -0.75 4.36 4.72 2obnA1 GLN 127 HB2 0.03 -0.03 -0.02 -0.04 2.15 2.08 2obnA1 GLN 127 HB3 0.03 0.01 -0.07 -0.04 2.02 1.95 2obnA1 GLN 127 HG2 0.02 -0.04 -0.38 -0.04 2.40 1.96 2obnA1 GLN 127 HG3 0.02 0.11 -0.13 -0.04 2.39 2.35 2obnA1 GLN 127 HE21 0.01 -0.10 0.07 -0.04 6.97 6.91 2obnA1 GLN 127 HE22 0.01 -0.07 -0.05 -0.04 7.69 7.54 2obnA1 LEU 128 H 0.04 0.26 0.21 -0.55 8.37 8.33 2obnA1 LEU 128 HA 0.04 0.17 0.79 -0.75 4.35 4.60 2obnA1 LEU 128 HB2 0.04 -0.03 0.00 -0.04 1.64 1.61 2obnA1 LEU 128 HB3 0.01 0.07 -0.23 -0.04 1.64 1.45 2obnA1 ILE 129 H 0.08 0.25 0.13 -0.55 8.25 8.16 2obnA1 ILE 129 HA 0.11 0.20 0.90 -0.75 4.18 4.63 2obnA1 ILE 129 HB 0.08 -0.02 0.15 -0.04 1.89 2.07 2obnA1 ILE 129 HG12 0.07 0.03 -0.07 -0.04 1.49 1.48 2obnA1 ILE 129 HG13 0.06 0.02 -0.28 -0.04 1.21 0.97 2obnA1 ILE 129 HG23 0.07 -0.03 -0.28 -0.04 0.93 0.65 2obnA1 ILE 129 HD13 0.07 0.03 -0.18 -0.04 0.88 0.76 2obnA1 TRP 130 H 0.25 0.81 0.27 -0.55 7.97 8.74 2obnA1 TRP 130 HA 0.01 0.14 0.88 -0.75 4.62 4.90 2obnA1 TRP 130 HB2 0.01 0.05 -0.04 -0.04 3.23 3.21 2obnA1 TRP 130 HB3 0.00 -0.01 0.19 -0.04 3.23 3.37 2obnA1 TRP 130 HD1 0.01 -0.07 -0.08 -0.04 7.22 7.04 2obnA1 TRP 130 HE1 0.01 0.08 -0.14 -0.04 10.20 10.11 2obnA1 TRP 130 HE3 0.00 -0.03 -0.07 -0.04 7.59 7.45 2obnA1 TRP 130 HZ2 0.01 0.05 -0.15 -0.04 7.44 7.31 2obnA1 TRP 130 HZ3 0.01 0.03 -0.12 -0.04 7.13 7.01 2obnA1 TRP 130 HH2 0.01 0.14 -0.12 -0.04 7.19 7.18 2obnA1 ASP 131 H 0.25 0.27 0.11 -0.55 8.40 8.48 2obnA1 ASP 131 HA -0.12 0.14 0.80 -0.75 4.63 4.69 2obnA1 ASP 131 HB2 0.07 0.08 0.20 -0.04 2.71 3.02 2obnA1 ASP 131 HB3 -0.01 0.06 0.03 -0.04 2.70 2.74 2obnA1 VAL 132 H -0.50 0.70 0.21 -0.55 8.24 8.11 2obnA1 VAL 132 HA -0.77 0.11 0.23 -0.75 4.13 2.94 2obnA1 VAL 132 HB -0.45 -0.04 0.05 -0.04 2.12 1.63 2obnA1 VAL 132 HG13 -0.39 0.03 -0.12 -0.04 0.97 0.45 2obnA1 VAL 132 HG23 -1.45 0.04 -0.16 -0.04 0.95 -0.66 2obnA1 ARG 133 H -0.19 0.14 -0.22 -0.55 8.46 7.64 2obnA1 ARG 133 HA -0.08 0.09 0.51 -0.75 4.34 4.10 2obnA1 ARG 133 HB2 -0.13 0.17 -0.09 -0.04 1.90 1.81 2obnA1 ARG 133 HB3 -0.06 0.00 0.06 -0.04 1.80 1.76 2obnA1 ARG 133 HG2 -0.16 -0.09 -0.06 -0.04 1.67 1.31 2obnA1 ARG 133 HG3 -0.20 -0.07 -0.14 -0.04 1.67 1.22 2obnA1 ARG 133 HD2 -0.36 0.25 -0.45 -0.04 3.22 2.62 2obnA1 ARG 133 HD3 -0.59 -0.02 -0.20 -0.04 3.22 2.37 2obnA1 LYS 134 H -0.01 0.32 -0.57 -0.55 8.42 7.61 2obnA1 LYS 134 HA 0.04 -0.04 0.45 -0.75 4.32 4.02 2obnA1 LYS 134 HB2 0.06 -0.07 0.07 -0.04 1.87 1.89 2obnA1 LYS 134 HB3 0.09 0.07 0.04 -0.04 1.79 1.95 2obnA1 LYS 134 HG2 0.05 0.20 -0.13 -0.04 1.46 1.55 2obnA1 LYS 134 HG3 0.05 -0.08 0.04 -0.04 1.46 1.43 2obnA1 LYS 134 HD2 0.08 -0.10 0.03 -0.04 1.69 1.66 2obnA1 LYS 134 HD3 0.09 0.03 -0.01 -0.04 1.68 1.75 2obnA1 GLU 135 H 0.04 0.05 0.15 -0.55 8.60 8.29 2obnA1 GLU 135 HA 0.04 0.09 0.44 -0.75 4.29 4.10 2obnA1 GLU 135 HB2 0.05 0.11 0.13 -0.04 2.09 2.33 2obnA1 GLU 135 HB3 0.03 -0.09 0.11 -0.04 1.99 2.00 2obnA1 GLU 135 HG2 0.01 0.28 -0.16 -0.04 2.34 2.43 2obnA1 GLU 135 HG3 0.05 -0.02 0.03 -0.04 2.34 2.35 2obnA1 PRO 136 HA 0.03 0.03 0.43 -0.51 4.44 4.42 2obnA1 PRO 136 HB2 0.01 0.07 -0.08 -0.04 2.28 2.23 2obnA1 PRO 136 HB3 0.03 0.05 0.09 -0.04 2.02 2.14 2obnA1 PRO 136 HG2 0.03 0.05 0.04 -0.04 2.03 2.10 2obnA1 PRO 136 HG3 0.04 0.10 0.08 -0.04 2.03 2.21 2obnA1 PRO 136 HD2 0.03 -0.00 0.13 -0.04 3.68 3.79 2obnA1 PRO 136 HD3 0.04 0.15 0.18 -0.04 3.65 3.97 2obnA1 ALA 137 H 0.00 0.09 0.13 -0.55 8.40 8.07 2obnA1 ALA 137 HA -0.04 0.04 0.47 -0.75 4.34 4.06 2obnA1 ALA 137 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 2obnA1 ASN 138 H -0.07 0.05 0.13 -0.55 8.53 8.10 2obnA1 ASN 138 HA -0.11 -0.01 0.35 -0.75 4.76 4.24 2obnA1 ASN 138 HB2 -0.04 0.07 -0.22 -0.04 2.88 2.65 2obnA1 ASN 138 HB3 -0.05 0.03 0.14 -0.04 2.79 2.87 2obnA1 ASN 138 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.94 2obnA1 ASN 138 HD22 -0.03 0.02 -0.09 -0.04 7.74 7.60 2obnA1 LEU 139 H -0.22 0.02 -0.10 -0.55 8.37 7.52 2obnA1 LEU 139 HA -0.06 0.20 0.67 -0.75 4.35 4.40 2obnA1 LEU 139 HB2 -0.36 -0.13 -0.02 -0.04 1.64 1.09 2obnA1 LEU 139 HB3 -0.02 0.07 -0.04 -0.04 1.64 1.60 2obnA1 LEU 139 HG -0.07 0.16 -0.28 -0.04 1.64 1.41 2obnA1 LEU 139 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 2obnA1 LEU 139 HD23 -0.00 0.03 -0.17 -0.04 0.89 0.70 2obnA1 ASP 140 H 0.02 0.22 0.11 -0.55 8.40 8.19 2obnA1 ASP 140 HA 0.08 0.12 0.74 -0.75 4.63 4.81 2obnA1 ASP 140 HB2 0.04 0.02 -0.02 -0.04 2.71 2.71 2obnA1 ASP 140 HB3 0.06 0.06 0.08 -0.04 2.70 2.85 2obnA1 VAL 141 H 0.16 0.13 0.11 -0.55 8.24 8.09 2obnA1 VAL 141 HA 0.13 0.07 0.73 -0.75 4.13 4.31 2obnA1 VAL 141 HB 0.06 -0.01 0.14 -0.04 2.12 2.27 2obnA1 VAL 141 HG13 0.00 0.07 0.04 -0.04 0.97 1.05 2obnA1 VAL 141 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 2obnA1 ALA 142 H 0.05 -0.01 0.13 -0.55 8.40 8.02 2obnA1 ALA 142 HA 0.03 0.11 0.41 -0.75 4.34 4.14 2obnA1 ALA 142 HB3 0.01 -0.01 -0.17 -0.04 1.41 1.21 2obnA1 SER 143 H 0.02 0.04 0.16 -0.55 8.46 8.14 2obnA1 SER 143 HA 0.04 0.21 0.75 -0.75 4.49 4.74 2obnA1 SER 143 HB2 0.03 0.03 0.14 -0.04 3.95 4.11 2obnA1 SER 143 HB3 0.03 0.08 -0.10 -0.04 3.93 3.89 2obnA1 GLY 144 H 0.02 0.08 0.05 -0.55 8.43 8.03 2obnA1 GLY 144 HA2 0.01 0.17 0.33 -0.51 4.01 4.01 2obnA1 GLY 144 HA3 0.07 0.15 0.48 -0.51 4.01 4.20 2obnA1 ALA 145 H 0.02 -0.06 -0.14 -0.55 8.40 7.66 2obnA1 ALA 145 HA 0.02 0.12 0.33 -0.75 4.34 4.05 2obnA1 ALA 145 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 2obnA1 ALA 146 H -0.00 0.05 -0.22 -0.55 8.40 7.69 2obnA1 ALA 146 HA -0.00 0.05 0.35 -0.75 4.34 3.99 2obnA1 ALA 146 HB3 -0.02 0.06 -0.07 -0.04 1.41 1.35 2obnA1 ARG 147 H 0.01 0.20 -0.46 -0.55 8.46 7.66 2obnA1 ARG 147 HA 0.01 0.20 0.39 -0.75 4.34 4.18 2obnA1 ARG 147 HB2 0.03 -0.03 0.11 -0.04 1.90 1.98 2obnA1 ARG 147 HB3 0.04 -0.03 0.12 -0.04 1.80 1.88 2obnA1 ARG 147 HG2 0.03 0.03 0.02 -0.04 1.67 1.70 2obnA1 ARG 147 HG3 0.02 -0.05 -0.27 -0.04 1.67 1.33 2obnA1 ARG 147 HD2 0.07 -0.06 0.04 -0.04 3.22 3.23 2obnA1 ARG 147 HD3 0.06 0.10 0.11 -0.04 3.22 3.45 2obnA1 THR 148 H 0.01 0.35 -0.36 -0.55 8.28 7.73 2obnA1 THR 148 HA 0.01 0.07 0.54 -0.75 4.39 4.25 2obnA1 THR 148 HB 0.01 -0.10 0.10 -0.04 4.32 4.29 2obnA1 THR 148 HG23 0.01 -0.03 0.01 -0.04 1.22 1.18 2obnA1 LEU 149 H 0.00 0.45 -0.30 -0.55 8.37 7.97 2obnA1 LEU 149 HA 0.01 0.01 0.47 -0.75 4.35 4.07 2obnA1 LEU 149 HB2 0.00 0.19 0.11 -0.04 1.64 1.90 2obnA1 LEU 149 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 2obnA1 LEU 149 HG 0.00 -0.03 -0.01 -0.04 1.64 1.57 2obnA1 LEU 149 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 2obnA1 LEU 149 HD23 0.01 -0.04 -0.18 -0.04 0.89 0.63 2obnA1 PRO 150 HA -0.01 0.11 0.50 -0.51 4.44 4.52 2obnA1 PRO 150 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.26 2obnA1 PRO 150 HB3 -0.01 -0.05 0.13 -0.04 2.02 2.05 2obnA1 PRO 150 HG2 0.01 0.14 0.08 -0.04 2.03 2.21 2obnA1 PRO 150 HG3 0.00 -0.05 0.10 -0.04 2.03 2.04 2obnA1 PRO 150 HD2 0.01 0.12 0.18 -0.04 3.68 3.95 2obnA1 PRO 150 HD3 0.00 0.11 0.23 -0.04 3.65 3.95 2obnA1 CYS 151 H 0.01 0.06 -0.24 -0.55 8.50 7.78 2obnA1 CYS 151 HA -0.02 0.11 0.66 -0.75 4.58 4.58 2obnA1 CYS 151 HB2 0.02 -0.10 -0.37 -0.04 2.97 2.48 2obnA1 CYS 151 HB3 0.04 0.29 0.03 -0.04 2.97 3.29 2obnA1 ARG 152 H -0.04 0.51 0.35 -0.55 8.46 8.73 2obnA1 ARG 152 HA -0.04 0.15 0.74 -0.75 4.34 4.43 2obnA1 ARG 152 HB2 -0.07 -0.01 0.24 -0.04 1.90 2.01 2obnA1 ARG 152 HB3 -0.07 -0.09 -0.00 -0.04 1.80 1.60 2obnA1 ARG 152 HG2 -0.05 0.04 0.05 -0.04 1.67 1.67 2obnA1 ARG 152 HG3 -0.08 0.05 0.06 -0.04 1.67 1.67 2obnA1 ARG 152 HD2 -0.09 -0.05 -0.01 -0.04 3.22 3.03 2obnA1 ARG 152 HD3 -0.05 -0.07 -0.01 -0.04 3.22 3.05 2obnA1 ARG 153 H -0.05 0.14 0.17 -0.55 8.46 8.17 2obnA1 ARG 153 HA -0.09 0.16 0.91 -0.75 4.34 4.57 2obnA1 ARG 153 HB2 -0.04 -0.01 0.13 -0.04 1.90 1.94 2obnA1 ARG 153 HB3 -0.06 -0.01 -0.02 -0.04 1.80 1.67 2obnA1 ARG 153 HG2 -0.04 -0.07 -0.16 -0.04 1.67 1.37 2obnA1 ARG 153 HG3 -0.03 0.05 -0.59 -0.04 1.67 1.06 2obnA1 ARG 153 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.17 2obnA1 ARG 153 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.07 2obnA1 VAL 154 H -0.15 0.68 0.25 -0.55 8.24 8.47 2obnA1 VAL 154 HA -0.05 0.33 0.97 -0.75 4.13 4.62 2obnA1 VAL 154 HB -0.13 -0.01 0.13 -0.04 2.12 2.06 2obnA1 VAL 154 HG13 0.01 -0.03 -0.29 -0.04 0.97 0.62 2obnA1 VAL 154 HG23 -0.07 0.00 -0.13 -0.04 0.95 0.71 2obnA1 LEU 155 H -0.05 0.53 0.34 -0.55 8.37 8.65 2obnA1 LEU 155 HA -0.06 0.29 0.97 -0.75 4.35 4.80 2obnA1 LEU 155 HB2 -0.06 0.06 -0.08 -0.04 1.64 1.52 2obnA1 LEU 155 HB3 -0.05 -0.01 0.10 -0.04 1.64 1.63 2obnA1 LEU 155 HG -0.06 0.05 -0.34 -0.04 1.64 1.24 2obnA1 LEU 155 HD13 -0.06 0.02 -0.14 -0.04 0.93 0.71 2obnA1 LEU 155 HD23 -0.03 -0.00 -0.18 -0.04 0.89 0.63 2obnA1 THR 156 H -0.04 0.35 0.23 -0.55 8.28 8.27 2obnA1 THR 156 HA -0.06 0.22 0.92 -0.75 4.39 4.71 2obnA1 THR 156 HB -0.04 -0.04 0.13 -0.04 4.32 4.33 2obnA1 THR 156 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 2obnA1 VAL 157 H -0.14 0.58 0.41 -0.55 8.24 8.54 2obnA1 VAL 157 HA -0.14 0.14 0.77 -0.75 4.13 4.14 2obnA1 VAL 157 HB -0.98 -0.07 0.13 -0.04 2.12 1.15 2obnA1 VAL 157 HG13 -0.18 0.03 -0.21 -0.04 0.97 0.57 2obnA1 VAL 157 HG23 -0.58 0.00 -0.13 -0.04 0.95 0.19 2obnA1 GLY 158 H -0.06 0.22 0.24 -0.55 8.43 8.27 2obnA1 GLY 158 HA2 -0.01 0.28 1.01 -0.51 4.01 4.79 2obnA1 GLY 158 HA3 0.02 0.05 0.35 -0.51 4.01 3.92 2obnA1 THR 159 H 0.12 0.41 0.29 -0.55 8.28 8.55 2obnA1 THR 159 HA 0.15 0.10 0.64 -0.75 4.39 4.52 2obnA1 THR 159 HB 0.18 0.06 0.07 -0.04 4.32 4.59 2obnA1 THR 159 HG23 0.08 0.03 -0.02 -0.04 1.22 1.27 2obnA1 ASP 160 H 0.09 0.26 -0.19 -0.55 8.40 8.01 2obnA1 ASP 160 HA 0.12 0.10 0.16 -0.75 4.63 4.25 2obnA1 ASP 160 HB2 0.07 0.16 -0.35 -0.04 2.71 2.55 2obnA1 ASP 160 HB3 0.05 0.00 -0.08 -0.04 2.70 2.63 2obnA1 ALA 162 HA 0.01 -0.05 0.22 -0.75 4.34 3.77 2obnA1 ALA 162 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 2obnA1 ILE 163 H 0.01 0.04 0.03 -0.55 8.25 7.78 2obnA1 ILE 163 HA 0.00 0.30 0.93 -0.75 4.18 4.66 2obnA1 ILE 163 HB -0.01 -0.05 -0.03 -0.04 1.89 1.76 2obnA1 ILE 163 HG12 0.02 0.15 -0.25 -0.04 1.49 1.37 2obnA1 ILE 163 HG13 0.02 -0.05 -0.31 -0.04 1.21 0.82 2obnA1 ILE 163 HG23 0.00 0.01 -0.32 -0.04 0.93 0.58 2obnA1 ILE 163 HD13 0.04 -0.04 -0.17 -0.04 0.88 0.67 2obnA1 GLY 164 H 0.02 -0.01 0.08 -0.55 8.43 7.97 2obnA1 GLY 164 HA2 0.03 0.12 0.26 -0.51 4.01 3.91 2obnA1 GLY 164 HA3 0.03 0.20 0.83 -0.51 4.01 4.56 2obnA1 LYS 165 H 0.00 0.01 0.05 -0.55 8.42 7.93 2obnA1 LYS 165 HA -0.01 0.13 0.36 -0.75 4.32 4.05 2obnA1 LYS 165 HB2 -0.01 0.07 0.06 -0.04 1.87 1.95 2obnA1 LYS 165 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 2obnA1 LYS 165 HG2 -0.02 0.09 -0.20 -0.04 1.46 1.29 2obnA1 LYS 165 HG3 -0.00 -0.10 -0.08 -0.04 1.46 1.24 2obnA1 LYS 165 HD2 -0.03 0.06 -0.31 -0.04 1.69 1.37 2obnA1 LYS 165 HD3 -0.01 -0.02 -0.34 -0.04 1.68 1.27 2obnA1 LYS 165 HE2 -0.01 0.05 -0.33 -0.04 2.99 2.67 2obnA1 LYS 165 HE3 -0.00 0.06 -0.41 -0.04 2.99 2.60 2obnA1 SER 167 HA -0.29 0.04 0.27 -0.75 4.49 3.76 2obnA1 SER 167 HB2 0.03 0.02 0.00 -0.04 3.95 3.96 2obnA1 SER 167 HB3 0.10 -0.01 -0.07 -0.04 3.93 3.91 2obnA1 THR 168 H -0.04 0.59 -0.85 -0.55 8.28 7.43 2obnA1 THR 168 HA -0.04 -0.08 0.40 -0.75 4.39 3.92 2obnA1 THR 168 HB -0.02 0.12 0.16 -0.04 4.32 4.54 2obnA1 THR 168 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.01 2obnA1 SER 169 H -0.05 0.63 0.24 -0.55 8.46 8.73 2obnA1 SER 169 HA 0.01 0.06 0.34 -0.75 4.49 4.15 2obnA1 SER 169 HB2 0.12 -0.03 -0.03 -0.04 3.95 3.96 2obnA1 SER 169 HB3 0.19 0.07 -0.18 -0.04 3.93 3.98 2obnA1 LEU 170 H -0.38 0.13 -0.38 -0.55 8.37 7.20 2obnA1 LEU 170 HA -0.92 0.07 0.34 -0.75 4.35 3.09 2obnA1 LEU 170 HB2 -0.93 0.08 0.09 -0.04 1.64 0.83 2obnA1 LEU 170 HB3 -2.47 0.04 -0.04 -0.04 1.64 -0.88 2obnA1 LEU 170 HG -0.86 -0.09 -0.07 -0.04 1.64 0.57 2obnA1 LEU 170 HD13 -0.85 0.02 -0.04 -0.04 0.93 0.02 2obnA1 LEU 170 HD23 -1.33 0.02 -0.07 -0.04 0.89 -0.53 2obnA1 GLU 171 H -0.38 0.59 -0.10 -0.55 8.60 8.16 2obnA1 GLU 171 HA 0.04 0.05 0.37 -0.75 4.29 4.00 2obnA1 GLU 171 HB2 -0.05 0.07 0.05 -0.04 2.09 2.13 2obnA1 GLU 171 HB3 0.06 -0.11 -0.08 -0.04 1.99 1.81 2obnA1 GLU 171 HG2 -0.02 0.19 0.03 -0.04 2.34 2.49 2obnA1 GLU 171 HG3 0.07 -0.16 -0.24 -0.04 2.34 1.96 2obnA1 LEU 172 H -0.16 0.58 -0.18 -0.55 8.37 8.06 2obnA1 LEU 172 HA -0.00 -0.03 0.48 -0.75 4.35 4.05 2obnA1 LEU 172 HB2 -0.03 0.13 0.05 -0.04 1.64 1.75 2obnA1 LEU 172 HB3 0.16 0.03 -0.09 -0.04 1.64 1.69 2obnA1 LEU 172 HG 0.01 0.01 -0.03 -0.04 1.64 1.59 2obnA1 LEU 172 HD13 0.07 -0.01 -0.20 -0.04 0.93 0.75 2obnA1 LEU 172 HD23 0.08 -0.02 -0.15 -0.04 0.89 0.76 2obnA1 HIS 173 H -0.45 0.53 -0.22 -0.55 8.41 7.73 2obnA1 HIS 173 HA -0.73 0.04 0.39 -0.75 4.63 3.58 2obnA1 HIS 173 HB2 -0.56 0.01 0.00 -0.04 3.26 2.67 2obnA1 HIS 173 HB3 -0.64 0.12 0.18 -0.04 3.20 2.81 2obnA1 HIS 173 HD2 -0.25 0.02 -0.08 -0.04 6.97 6.61 2obnA1 HIS 173 HE1 0.10 0.35 -0.29 -0.04 7.75 7.86 2obnA1 TRP 174 H -0.32 0.71 -0.04 -0.55 7.97 7.77 2obnA1 TRP 174 HA -0.31 0.05 0.35 -0.75 4.62 3.96 2obnA1 TRP 174 HB2 -0.09 -0.00 0.09 -0.04 3.23 3.18 2obnA1 TRP 174 HB3 -0.10 -0.04 0.02 -0.04 3.23 3.07 2obnA1 TRP 174 HD1 -0.16 -0.01 -0.07 -0.04 7.22 6.94 2obnA1 TRP 174 HE1 -0.01 0.03 -0.03 -0.04 10.20 10.15 2obnA1 TRP 174 HE3 -0.03 -0.06 -0.10 -0.04 7.59 7.36 2obnA1 TRP 174 HZ2 -0.12 0.06 -0.02 -0.04 7.44 7.32 2obnA1 TRP 174 HZ3 0.09 -0.03 -0.06 -0.04 7.13 7.09 2obnA1 TRP 174 HH2 0.10 0.03 -0.02 -0.04 7.19 7.26 2obnA1 ALA 175 H 0.03 0.51 -0.30 -0.55 8.40 8.09 2obnA1 ALA 175 HA -0.00 0.01 0.52 -0.75 4.34 4.12 2obnA1 ALA 175 HB3 0.02 -0.01 0.06 -0.04 1.41 1.43 2obnA1 ALA 176 H -0.01 0.54 -0.25 -0.55 8.40 8.14 2obnA1 ALA 176 HA -0.05 -0.00 0.33 -0.75 4.34 3.86 2obnA1 ALA 176 HB3 0.32 0.03 0.02 -0.04 1.41 1.74 2obnA1 LYS 177 H -0.11 0.59 -0.07 -0.55 8.42 8.28 2obnA1 LYS 177 HA 0.01 0.18 0.44 -0.75 4.32 4.19 2obnA1 LYS 177 HB2 -0.12 0.03 0.11 -0.04 1.87 1.85 2obnA1 LYS 177 HB3 -0.04 -0.03 -0.07 -0.04 1.79 1.62 2obnA1 LYS 177 HG2 0.05 0.05 0.09 -0.04 1.46 1.61 2obnA1 LYS 177 HG3 -0.32 0.02 0.00 -0.04 1.46 1.12 2obnA1 LEU 178 H -0.08 0.42 -0.30 -0.55 8.37 7.86 2obnA1 LEU 178 HA -0.09 0.01 0.47 -0.75 4.35 3.99 2obnA1 LEU 178 HB2 -0.06 0.05 0.16 -0.04 1.64 1.74 2obnA1 LEU 178 HB3 -0.11 0.13 0.17 -0.04 1.64 1.79 2obnA1 LEU 178 HG -0.10 0.01 -0.16 -0.04 1.64 1.34 2obnA1 LEU 178 HD13 -0.07 -0.01 0.05 -0.04 0.93 0.86 2obnA1 LEU 178 HD23 -0.06 -0.03 0.00 -0.04 0.89 0.77 2obnA1 ARG 179 H -0.32 0.41 -0.22 -0.55 8.46 7.78 2obnA1 ARG 179 HA -0.35 -0.01 0.38 -0.75 4.34 3.61 2obnA1 ARG 179 HB2 -1.46 0.09 0.08 -0.04 1.90 0.56 2obnA1 ARG 179 HB3 -1.14 -0.06 0.11 -0.04 1.80 0.67 2obnA1 ARG 179 HG2 -0.34 0.06 0.08 -0.04 1.67 1.44 2obnA1 ARG 179 HG3 -0.56 -0.04 -0.05 -0.04 1.67 0.98 2obnA1 ARG 179 HD2 -0.29 -0.00 0.01 -0.04 3.22 2.89 2obnA1 ARG 179 HD3 -0.18 -0.08 -0.02 -0.04 3.22 2.89 2obnA1 GLY 180 H -0.22 0.35 -0.68 -0.55 8.43 7.33 2obnA1 GLY 180 HA2 -0.04 0.04 0.26 -0.51 4.01 3.76 2obnA1 GLY 180 HA3 -0.07 0.03 0.57 -0.51 4.01 4.03 2obnA1 TRP 181 H -0.13 0.37 -0.08 -0.55 7.97 7.57 2obnA1 TRP 181 HA 0.05 0.11 0.53 -0.75 4.62 4.56 2obnA1 TRP 181 HB2 0.08 -0.01 -0.13 -0.04 3.23 3.13 2obnA1 TRP 181 HB3 0.08 -0.03 -0.05 -0.04 3.23 3.19 2obnA1 TRP 181 HD1 0.03 0.04 -0.32 -0.04 7.22 6.94 2obnA1 TRP 181 HE1 0.03 -0.02 -0.07 -0.04 10.20 10.10 2obnA1 TRP 181 HE3 0.07 -0.05 -0.07 -0.04 7.59 7.50 2obnA1 TRP 181 HZ2 0.02 -0.03 -0.04 -0.04 7.44 7.36 2obnA1 TRP 181 HZ3 0.05 -0.01 -0.10 -0.04 7.13 7.03 2obnA1 TRP 181 HH2 0.03 -0.00 -0.07 -0.04 7.19 7.10 2obnA1 ARG 182 H 0.27 0.13 0.13 -0.55 8.46 8.44 2obnA1 ARG 182 HA 0.25 0.14 0.66 -0.75 4.34 4.63 2obnA1 ARG 182 HB2 0.13 -0.18 0.29 -0.04 1.90 2.10 2obnA1 ARG 182 HB3 0.05 0.15 0.19 -0.04 1.80 2.15 2obnA1 ARG 182 HG2 0.08 0.05 0.03 -0.04 1.67 1.79 2obnA1 ARG 182 HG3 0.11 -0.02 0.10 -0.04 1.67 1.82 2obnA1 ARG 182 HD2 -0.08 0.11 0.06 -0.04 3.22 3.27 2obnA1 ARG 182 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 2obnA1 SER 183 H 0.36 0.32 0.22 -0.55 8.46 8.81 2obnA1 SER 183 HA 0.32 0.30 0.95 -0.75 4.49 5.31 2obnA1 SER 183 HB2 0.37 -0.04 -0.25 -0.04 3.95 3.98 2obnA1 SER 183 HB3 0.24 0.02 -0.01 -0.04 3.93 4.14 2obnA1 LYS 184 H 0.12 0.51 0.30 -0.55 8.42 8.79 2obnA1 LYS 184 HA -0.23 0.12 0.83 -0.75 4.32 4.28 2obnA1 LYS 184 HB2 -1.75 0.05 -0.18 -0.04 1.87 -0.05 2obnA1 LYS 184 HB3 -0.52 0.01 0.02 -0.04 1.79 1.25 2obnA1 LYS 184 HG2 -0.61 -0.01 -0.15 -0.04 1.46 0.64 2obnA1 LYS 184 HG3 -0.46 0.05 -0.42 -0.04 1.46 0.59 2obnA1 LYS 184 HD2 -0.37 -0.04 0.08 -0.04 1.69 1.31 2obnA1 LYS 184 HD3 -0.65 -0.00 -0.03 -0.04 1.68 0.96 2obnA1 LYS 184 HE2 -1.43 -0.03 -0.08 -0.04 2.99 1.41 2obnA1 LYS 184 HE3 -0.58 0.12 -0.02 -0.04 2.99 2.46 2obnA1 PHE 185 H -0.39 0.21 0.14 -0.55 8.34 7.74 2obnA1 PHE 185 HA -0.26 0.15 0.87 -0.75 4.62 4.64 2obnA1 PHE 185 HB2 -0.75 -0.02 -0.01 -0.04 3.15 2.33 2obnA1 PHE 185 HB3 -0.53 0.03 0.09 -0.04 3.06 2.61 2obnA1 PHE 185 HD2 -0.24 0.03 -0.22 -0.04 7.28 6.81 2obnA1 PHE 185 HE2 -0.16 -0.04 -0.17 -0.04 7.38 6.97 2obnA1 PHE 185 HZ -0.15 -0.14 -0.10 -0.04 7.32 6.89 2obnA1 LEU 186 H -0.81 0.65 0.22 -0.55 8.37 7.87 2obnA1 LEU 186 HA -0.42 0.15 0.84 -0.75 4.35 4.17 2obnA1 LEU 186 HB2 -0.31 -0.05 0.04 -0.04 1.64 1.27 2obnA1 LEU 186 HB3 -0.23 0.08 -0.04 -0.04 1.64 1.41 2obnA1 LEU 186 HG -0.27 -0.07 -0.43 -0.04 1.64 0.83 2obnA1 LEU 186 HD13 -0.07 0.03 -0.13 -0.04 0.93 0.73 2obnA1 LEU 186 HD23 -0.33 0.05 -0.15 -0.04 0.89 0.43 2obnA1 ALA 187 H -0.29 0.27 0.06 -0.55 8.40 7.90 2obnA1 ALA 187 HA -0.28 -0.04 0.56 -0.75 4.34 3.82 2obnA1 ALA 187 HB3 0.08 0.05 -0.17 -0.04 1.41 1.33 2obnA1 THR 188 H -0.08 -0.00 0.20 -0.55 8.28 7.85 2obnA1 THR 188 HA -0.06 0.37 0.96 -0.75 4.39 4.91 2obnA1 THR 188 HB -0.05 -0.11 0.16 -0.04 4.32 4.27 2obnA1 THR 188 HG23 -0.13 0.06 -0.18 -0.04 1.22 0.93 2obnA1 GLY 189 H -0.03 0.14 0.09 -0.55 8.43 8.09 2obnA1 GLY 189 HA2 -0.04 0.05 0.71 -0.51 4.01 4.22 2obnA1 GLY 189 HA3 -0.03 -0.00 0.29 -0.51 4.01 3.76 2obnA1 GLN 190 H -0.08 0.16 0.09 -0.55 8.47 8.09 2obnA1 GLN 190 HA -0.13 0.15 0.23 -0.75 4.36 3.86 2obnA1 GLN 190 HB2 -0.17 0.05 -0.02 -0.04 2.15 1.97 2obnA1 GLN 190 HB3 -0.17 0.07 0.06 -0.04 2.02 1.95 2obnA1 GLN 190 HG2 -0.10 -0.08 0.10 -0.04 2.40 2.28 2obnA1 GLN 190 HG3 -0.08 -0.08 0.01 -0.04 2.39 2.19 2obnA1 GLN 190 HE21 -0.10 0.02 -0.05 -0.04 6.97 6.80 2obnA1 GLN 190 HE22 -0.11 -0.08 0.01 -0.04 7.69 7.47 2obnA1 THR 191 H -0.05 -0.01 -0.20 -0.55 8.28 7.47 2obnA1 THR 191 HA -0.03 0.15 0.31 -0.75 4.39 4.06 2obnA1 THR 191 HB -0.00 -0.10 0.02 -0.04 4.32 4.20 2obnA1 THR 191 HG23 0.02 0.04 -0.13 -0.04 1.22 1.11 2obnA1 GLY 192 H 0.02 -0.08 -0.20 -0.55 8.43 7.62 2obnA1 GLY 192 HA2 0.07 0.13 0.38 -0.51 4.01 4.08 2obnA1 GLY 192 HA3 0.14 -0.12 0.24 -0.51 4.01 3.75 2obnA1 VAL 193 H 0.02 0.31 -0.40 -0.55 8.24 7.62 2obnA1 VAL 193 HA 0.12 0.30 0.27 -0.75 4.13 4.07 2obnA1 VAL 193 HB -0.04 0.05 -0.10 -0.04 2.12 1.98 2obnA1 VAL 193 HG13 0.26 0.01 -0.29 -0.04 0.97 0.90 2obnA1 VAL 193 HG23 0.03 0.01 -0.49 -0.04 0.95 0.46 2obnA1 LEU 195 HA 0.08 -0.10 0.29 -0.75 4.35 3.86 2obnA1 LEU 195 HB2 0.02 -0.01 0.06 -0.04 1.64 1.67 2obnA1 LEU 195 HB3 0.01 -0.02 -0.07 -0.04 1.64 1.52 2obnA1 LEU 195 HG 0.05 0.10 0.04 -0.04 1.64 1.78 2obnA1 LEU 195 HD13 -0.00 -0.04 -0.15 -0.04 0.93 0.70 2obnA1 LEU 195 HD23 0.10 0.00 -0.09 -0.04 0.89 0.86 2obnA1 GLU 196 H 0.12 0.41 -1.04 -0.55 8.60 7.54 2obnA1 GLU 196 HA 0.08 0.13 0.87 -0.75 4.29 4.62 2obnA1 GLU 196 HB2 0.14 0.20 0.11 -0.04 2.09 2.50 2obnA1 GLU 196 HB3 0.09 -0.09 0.07 -0.04 1.99 2.02 2obnA1 GLU 196 HG2 0.11 -0.02 -0.17 -0.04 2.34 2.22 2obnA1 GLU 196 HG3 0.46 -0.12 -0.09 -0.04 2.34 2.54 2obnA1 GLY 197 H 0.20 0.54 0.39 -0.55 8.43 9.02 2obnA1 GLY 197 HA2 0.20 -0.05 0.35 -0.51 4.01 4.00 2obnA1 GLY 197 HA3 0.05 0.04 0.44 -0.51 4.01 4.03 2obnA1 ASP 198 H 0.11 0.18 -0.56 -0.55 8.40 7.58 2obnA1 ASP 198 HA 0.14 0.12 0.55 -0.75 4.63 4.68 2obnA1 ASP 198 HB2 0.10 -0.06 0.13 -0.04 2.71 2.84 2obnA1 ASP 198 HB3 0.06 0.05 -0.10 -0.04 2.70 2.67 2obnA1 GLY 199 H 0.09 0.23 0.14 -0.55 8.43 8.35 2obnA1 GLY 199 HA2 0.01 0.07 0.27 -0.51 4.01 3.85 2obnA1 GLY 199 HA3 0.00 0.07 0.79 -0.51 4.01 4.36 2obnA1 VAL 200 H -0.01 0.57 0.06 -0.55 8.24 8.31 2obnA1 VAL 200 HA 0.04 0.17 0.60 -0.75 4.13 4.19 2obnA1 VAL 200 HB 0.03 0.15 -0.22 -0.04 2.12 2.03 2obnA1 VAL 200 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 2obnA1 VAL 200 HG23 0.02 -0.03 -0.25 -0.04 0.95 0.66 2obnA1 ALA 201 H 0.01 0.36 -0.12 -0.55 8.40 8.11 2obnA1 ALA 201 HA -0.03 -0.07 0.34 -0.75 4.34 3.82 2obnA1 ALA 201 HB3 -0.06 0.03 -0.07 -0.04 1.41 1.27 2obnA1 LEU 202 H -0.02 0.66 -0.07 -0.55 8.37 8.39 2obnA1 LEU 202 HA 0.01 0.08 0.12 -0.75 4.35 3.81 2obnA1 LEU 202 HB2 -0.01 0.15 0.10 -0.04 1.64 1.84 2obnA1 LEU 202 HB3 -0.01 -0.06 0.12 -0.04 1.64 1.64 2obnA1 LEU 202 HG 0.00 -0.10 -0.15 -0.04 1.64 1.36 2obnA1 LEU 202 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 2obnA1 LEU 202 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 2obnA1 ASP 203 H 0.00 0.07 -0.14 -0.55 8.40 7.78 2obnA1 ASP 203 HA 0.04 0.09 0.41 -0.75 4.63 4.41 2obnA1 ASP 203 HB2 0.08 0.03 0.13 -0.04 2.71 2.91 2obnA1 ASP 203 HB3 0.02 -0.08 0.11 -0.04 2.70 2.71 2obnA1 ALA 204 H 0.05 0.36 -0.42 -0.55 8.40 7.84 2obnA1 ALA 204 HA 0.18 0.09 0.74 -0.75 4.34 4.59 2obnA1 ALA 204 HB3 0.06 0.01 0.08 -0.04 1.41 1.53 2obnA1 VAL 205 H 0.05 0.46 -0.21 -0.55 8.24 7.99 2obnA1 VAL 205 HA 0.07 0.07 0.66 -0.75 4.13 4.18 2obnA1 VAL 205 HB 0.05 0.08 0.05 -0.04 2.12 2.26 2obnA1 VAL 205 HG13 0.11 0.04 -0.22 -0.04 0.97 0.86 2obnA1 VAL 205 HG23 0.04 0.02 -0.10 -0.04 0.95 0.87 2obnA1 ARG 206 H 0.12 0.13 0.12 -0.55 8.46 8.27 2obnA1 ARG 206 HA 0.04 0.10 0.47 -0.75 4.34 4.20 2obnA1 ARG 206 HB2 0.26 -0.01 0.11 -0.04 1.90 2.22 2obnA1 ARG 206 HB3 0.06 -0.09 0.04 -0.04 1.80 1.77 2obnA1 ARG 206 HG2 0.06 0.02 0.06 -0.04 1.67 1.78 2obnA1 ARG 206 HG3 0.09 0.08 0.09 -0.04 1.67 1.90 2obnA1 ARG 206 HD2 0.16 -0.04 0.02 -0.04 3.22 3.32 2obnA1 ARG 206 HD3 0.09 0.03 0.03 -0.04 3.22 3.33 2obnA1 VAL 207 H -0.01 0.17 0.17 -0.55 8.24 8.02 2obnA1 VAL 207 HA -0.02 0.10 0.35 -0.75 4.13 3.81 2obnA1 VAL 207 HB -0.04 -0.05 0.16 -0.04 2.12 2.14 2obnA1 VAL 207 HG13 -0.05 0.02 -0.11 -0.04 0.97 0.79 2obnA1 VAL 207 HG23 -0.01 0.02 0.08 -0.04 0.95 1.00 2obnA1 ASP 208 H -0.16 0.06 -0.20 -0.55 8.40 7.55 2obnA1 ASP 208 HA -0.23 0.09 0.33 -0.75 4.63 4.06 2obnA1 ASP 208 HB2 -0.35 -0.04 0.07 -0.04 2.71 2.35 2obnA1 ASP 208 HB3 -1.26 0.04 -0.07 -0.04 2.70 1.38 2obnA1 PHE 209 H -0.09 0.34 -0.35 -0.55 8.34 7.68 2obnA1 PHE 209 HA 0.00 0.18 0.81 -0.75 4.62 4.86 2obnA1 PHE 209 HB2 0.01 0.02 -0.03 -0.04 3.15 3.11 2obnA1 PHE 209 HB3 0.01 0.03 0.00 -0.04 3.06 3.06 2obnA1 PHE 209 HD2 0.01 0.03 -0.32 -0.04 7.28 6.96 2obnA1 PHE 209 HE2 0.01 -0.02 -0.11 -0.04 7.38 7.22 2obnA1 PHE 209 HZ 0.01 -0.00 -0.07 -0.04 7.32 7.22 2obnA1 ALA 210 H 0.03 0.38 -0.17 -0.55 8.40 8.09 2obnA1 ALA 210 HA 0.05 0.06 0.32 -0.75 4.34 4.02 2obnA1 ALA 210 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 2obnA1 ALA 211 H 0.01 0.19 -0.07 -0.55 8.40 7.98 2obnA1 ALA 211 HA -0.01 0.19 0.59 -0.75 4.34 4.36 2obnA1 ALA 211 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 2obnA1 GLY 212 H 0.07 0.07 -0.20 -0.55 8.43 7.82 2obnA1 GLY 212 HA2 0.04 -0.04 0.40 -0.51 4.01 3.90 2obnA1 GLY 212 HA3 0.10 0.39 0.33 -0.51 4.01 4.32 2obnA1 ALA 213 H 0.07 0.48 -0.10 -0.55 8.40 8.30 2obnA1 ALA 213 HA 0.03 0.06 0.52 -0.75 4.34 4.19 2obnA1 ALA 213 HB3 0.04 0.00 0.03 -0.04 1.41 1.44 2obnA1 VAL 214 H 0.01 0.29 -0.25 -0.55 8.24 7.74 2obnA1 VAL 214 HA -0.01 0.05 0.38 -0.75 4.13 3.80 2obnA1 VAL 214 HB -0.02 0.05 0.17 -0.04 2.12 2.29 2obnA1 VAL 214 HG13 -0.04 0.02 -0.13 -0.04 0.97 0.78 2obnA1 VAL 214 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.79 2obnA1 GLU 215 H 0.00 0.51 0.06 -0.55 8.60 8.63 2obnA1 GLU 215 HA -0.01 0.23 0.39 -0.75 4.29 4.14 2obnA1 GLU 215 HB2 0.00 -0.07 0.19 -0.04 2.09 2.17 2obnA1 GLU 215 HB3 0.01 -0.00 0.17 -0.04 1.99 2.13 2obnA1 GLU 215 HG2 0.00 0.11 -0.22 -0.04 2.34 2.19 2obnA1 GLU 215 HG3 -0.00 0.03 0.09 -0.04 2.34 2.41 2obnA1 GLN 216 H 0.01 0.47 -0.28 -0.55 8.47 8.12 2obnA1 GLN 216 HA -0.01 -0.05 0.14 -0.75 4.36 3.70 2obnA1 GLN 216 HB2 0.00 -0.01 0.13 -0.04 2.15 2.23 2obnA1 GLN 216 HB3 0.01 0.12 0.11 -0.04 2.02 2.22 2obnA1 GLN 216 HG2 -0.02 0.02 0.09 -0.04 2.40 2.45 2obnA1 GLN 216 HG3 -0.02 -0.07 0.06 -0.04 2.39 2.32 2obnA1 GLN 216 HE21 -0.02 0.14 -0.07 -0.04 6.97 6.98 2obnA1 GLN 216 HE22 -0.02 -0.05 0.02 -0.04 7.69 7.60 2obnA1 VAL 218 HA 0.05 -0.17 0.11 -0.75 4.13 3.37 2obnA1 VAL 218 HB -0.00 0.15 0.09 -0.04 2.12 2.32 2obnA1 VAL 218 HG13 -0.00 -0.01 0.05 -0.04 0.97 0.97 2obnA1 VAL 218 HG23 -0.03 -0.01 -0.02 -0.04 0.95 0.85 2obnA1 ARG 220 HA -0.19 -0.08 0.35 -0.75 4.34 3.66 2obnA1 ARG 220 HB2 -0.39 0.05 0.01 -0.04 1.90 1.52 2obnA1 ARG 220 HB3 -1.22 -0.07 -0.16 -0.04 1.80 0.31 2obnA1 ARG 220 HG2 -0.21 -0.08 0.08 -0.04 1.67 1.42 2obnA1 ARG 220 HG3 -0.15 0.19 0.09 -0.04 1.67 1.76 2obnA1 ARG 220 HD2 -0.11 -0.04 0.00 -0.04 3.22 3.02 2obnA1 ARG 220 HD3 -0.18 0.00 -0.04 -0.04 3.22 2.96 2obnA1 TYR 221 H 0.03 0.29 -0.60 -0.55 8.29 7.46 2obnA1 TYR 221 HA 0.14 0.13 0.81 -0.75 4.56 4.89 2obnA1 TYR 221 HB2 -0.03 0.07 -0.07 -0.04 3.06 2.99 2obnA1 TYR 221 HB3 0.03 -0.06 0.00 -0.04 2.98 2.92 2obnA1 TYR 221 HD2 0.07 0.05 -0.12 -0.04 7.15 7.11 2obnA1 TYR 221 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.73 2obnA1 GLY 222 H 0.08 0.52 0.33 -0.55 8.43 8.81 2obnA1 GLY 222 HA2 0.11 0.01 0.25 -0.51 4.01 3.87 2obnA1 GLY 222 HA3 0.06 0.15 0.32 -0.51 4.01 4.03 2obnA1 LYS 223 H 0.06 0.14 -0.24 -0.55 8.42 7.83 2obnA1 LYS 223 HA 0.03 0.20 0.77 -0.75 4.32 4.57 2obnA1 LYS 223 HB2 0.01 0.01 -0.01 -0.04 1.87 1.84 2obnA1 LYS 223 HB3 0.01 -0.03 0.10 -0.04 1.79 1.83 2obnA1 ASN 224 H 0.13 0.32 -0.24 -0.55 8.53 8.19 2obnA1 ASN 224 HA -0.06 0.15 0.82 -0.75 4.76 4.91 2obnA1 ASN 224 HB2 0.11 0.11 0.05 -0.04 2.88 3.11 2obnA1 ASN 224 HB3 -0.21 -0.05 0.10 -0.04 2.79 2.59 2obnA1 ASN 224 HD21 -0.01 -0.05 -0.10 -0.04 7.03 6.83 2obnA1 ASN 224 HD22 -0.04 0.08 -0.05 -0.04 7.74 7.69 2obnA1 TYR 225 H 0.19 0.26 -0.17 -0.55 8.29 8.02 2obnA1 TYR 225 HA 0.07 0.10 0.78 -0.75 4.56 4.75 2obnA1 TYR 225 HB2 0.07 0.06 -0.17 -0.04 3.06 2.98 2obnA1 TYR 225 HB3 0.09 0.01 -0.12 -0.04 2.98 2.92 2obnA1 TYR 225 HD2 0.13 0.10 -0.32 -0.04 7.15 7.01 2obnA1 TYR 225 HE2 0.16 -0.00 -0.07 -0.04 6.85 6.91 2obnA1 ASP 226 H 0.19 0.39 0.28 -0.55 8.40 8.71 2obnA1 ASP 226 HA 0.02 0.16 0.73 -0.75 4.63 4.79 2obnA1 ASP 226 HB2 0.08 0.07 0.14 -0.04 2.71 2.96 2obnA1 ASP 226 HB3 -0.08 -0.01 0.08 -0.04 2.70 2.65 2obnA1 ILE 227 H 0.17 0.34 0.18 -0.55 8.25 8.39 2obnA1 ILE 227 HA -0.04 0.27 0.80 -0.75 4.18 4.46 2obnA1 ILE 227 HB -0.02 0.07 -0.15 -0.04 1.89 1.75 2obnA1 ILE 227 HG12 -0.55 -0.06 -0.39 -0.04 1.49 0.45 2obnA1 ILE 227 HG13 -0.19 0.06 -0.04 -0.04 1.21 1.00 2obnA1 ILE 227 HG23 0.25 -0.03 -0.09 -0.04 0.93 1.02 2obnA1 ILE 227 HD13 -0.02 -0.02 -0.12 -0.04 0.88 0.69 2obnA1 LEU 228 H -0.12 0.78 0.30 -0.55 8.37 8.78 2obnA1 LEU 228 HA -0.10 0.19 0.96 -0.75 4.35 4.64 2obnA1 LEU 228 HB2 -0.09 -0.02 0.12 -0.04 1.64 1.60 2obnA1 LEU 228 HB3 -0.11 -0.02 -0.06 -0.04 1.64 1.41 2obnA1 LEU 228 HG -0.00 0.03 -0.21 -0.04 1.64 1.42 2obnA1 LEU 228 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 2obnA1 LEU 228 HD23 -0.03 0.02 -0.27 -0.04 0.89 0.56 2obnA1 HIS 229 H -0.03 0.74 0.30 -0.55 8.41 8.89 2obnA1 HIS 229 HA -0.05 0.24 0.94 -0.75 4.63 5.00 2obnA1 HIS 229 HB2 -0.02 -0.08 0.18 -0.04 3.26 3.30 2obnA1 HIS 229 HB3 0.00 -0.06 0.04 -0.04 3.20 3.13 2obnA1 HIS 229 HD2 0.13 0.06 -0.20 -0.04 6.97 6.91 2obnA1 HIS 229 HE1 0.10 0.01 -0.29 -0.04 7.75 7.54 2obnA1 ILE 230 H -0.10 0.61 0.14 -0.55 8.25 8.35 2obnA1 ILE 230 HA -0.25 0.11 0.71 -0.75 4.18 4.00 2obnA1 ILE 230 HB -0.09 -0.05 0.03 -0.04 1.89 1.74 2obnA1 ILE 230 HG12 -0.09 0.07 -0.08 -0.04 1.49 1.35 2obnA1 ILE 230 HG13 -0.13 -0.01 -0.13 -0.04 1.21 0.90 2obnA1 ILE 230 HG23 -0.11 0.03 -0.15 -0.04 0.93 0.66 2obnA1 ILE 230 HD13 -0.09 0.02 -0.21 -0.04 0.88 0.56 2obnA1 GLU 231 H -0.38 0.64 0.32 -0.55 8.60 8.63 2obnA1 GLU 231 HA -0.05 -0.08 0.50 -0.75 4.29 3.91 2obnA1 GLU 231 HB2 -0.22 0.05 0.12 -0.04 2.09 2.00 2obnA1 GLU 231 HB3 -0.18 -0.07 0.25 -0.04 1.99 1.95 2obnA1 GLU 231 HG2 -0.02 0.30 -0.17 -0.04 2.34 2.41 2obnA1 GLU 231 HG3 0.06 -0.06 -0.01 -0.04 2.34 2.29 2obnA1 GLY 232 H -0.03 -0.02 0.27 -0.55 8.43 8.10 2obnA1 GLY 232 HA2 -0.04 0.16 0.61 -0.51 4.01 4.23 2obnA1 GLY 232 HA3 -0.04 0.14 0.37 -0.51 4.01 3.97 2obnA1 GLN 233 H -0.02 0.34 0.18 -0.55 8.47 8.43 2obnA1 GLN 233 HA -0.02 0.08 0.68 -0.75 4.36 4.34 2obnA1 GLN 233 HB2 -0.02 0.01 -0.08 -0.04 2.15 2.02 2obnA1 GLN 233 HB3 -0.02 -0.11 0.02 -0.04 2.02 1.88 2obnA1 GLN 233 HG2 -0.03 0.13 -0.50 -0.04 2.40 1.95 2obnA1 GLN 233 HG3 -0.03 0.09 -0.07 -0.04 2.39 2.34 2obnA1 GLN 233 HE21 -0.02 -0.16 -0.14 -0.04 6.97 6.61 2obnA1 GLN 233 HE22 -0.04 -0.02 -0.37 -0.04 7.69 7.22 2obnA1 GLY 234 H -0.02 0.12 0.07 -0.55 8.43 8.05 2obnA1 GLY 234 HA2 -0.05 0.03 0.28 -0.51 4.01 3.76 2obnA1 GLY 234 HA3 -0.01 -0.07 0.31 -0.51 4.01 3.72 2obnA1 SER 235 H 0.04 0.22 0.14 -0.55 8.46 8.31 2obnA1 SER 235 HA 0.18 0.15 0.48 -0.75 4.49 4.54 2obnA1 SER 235 HB2 0.11 0.20 -0.13 -0.04 3.95 4.08 2obnA1 SER 235 HB3 0.14 -0.13 -0.13 -0.04 3.93 3.76 2obnA1 LEU 236 H 0.17 0.25 0.16 -0.55 8.37 8.40 2obnA1 LEU 236 HA -0.01 0.16 0.55 -0.75 4.35 4.29 2obnA1 LEU 236 HB2 -0.43 0.02 0.08 -0.04 1.64 1.26 2obnA1 LEU 236 HB3 -0.19 0.07 0.10 -0.04 1.64 1.57 2obnA1 LEU 236 HG -0.05 -0.10 0.04 -0.04 1.64 1.49 2obnA1 LEU 236 HD13 -0.54 0.03 -0.05 -0.04 0.93 0.33 2obnA1 LEU 236 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 2obnA1 LEU 237 H 0.07 -0.00 -0.35 -0.55 8.37 7.54 2obnA1 LEU 237 HA -0.01 0.19 0.65 -0.75 4.35 4.44 2obnA1 LEU 237 HB2 0.06 0.06 -0.06 -0.04 1.64 1.66 2obnA1 LEU 237 HB3 0.01 0.10 0.10 -0.04 1.64 1.82 2obnA1 LEU 237 HG 0.08 -0.10 0.04 -0.04 1.64 1.62 2obnA1 LEU 237 HD13 0.06 0.02 0.10 -0.04 0.93 1.06 2obnA1 LEU 237 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.75 2obnA1 HIS 238 H 0.14 0.26 -0.30 -0.55 8.41 7.97 2obnA1 HIS 238 HA -0.01 0.16 0.69 -0.75 4.63 4.73 2obnA1 HIS 238 HB2 0.02 -0.06 0.03 -0.04 3.26 3.21 2obnA1 HIS 238 HB3 0.02 0.01 0.18 -0.04 3.20 3.37 2obnA1 HIS 238 HD2 0.01 -0.05 0.02 -0.04 6.97 6.91 2obnA1 HIS 238 HE1 0.01 0.08 -0.03 -0.04 7.75 7.77 2obnA1 PRO 239 HA 0.04 0.18 0.28 -0.51 4.44 4.43 2obnA1 PRO 239 HB2 0.03 0.02 -0.00 -0.04 2.28 2.29 2obnA1 PRO 239 HB3 -0.01 0.08 0.11 -0.04 2.02 2.15 2obnA1 PRO 239 HG2 -0.13 -0.04 0.03 -0.04 2.03 1.84 2obnA1 PRO 239 HG3 -0.15 0.05 0.08 -0.04 2.03 1.97 2obnA1 PRO 239 HD2 -0.70 -0.05 0.24 -0.04 3.68 3.13 2obnA1 PRO 239 HD3 -0.20 0.31 0.26 -0.04 3.65 3.98 2obnA1 GLY 240 H 0.61 -0.01 -0.31 -0.55 8.43 8.17 2obnA1 GLY 240 HA2 0.09 0.23 0.80 -0.51 4.01 4.61 2obnA1 GLY 240 HA3 0.16 -0.04 0.30 -0.51 4.01 3.92 2obnA1 SER 241 H 0.15 0.46 -0.13 -0.55 8.46 8.40 2obnA1 SER 241 HA -0.05 0.04 0.63 -0.75 4.49 4.36 2obnA1 SER 241 HB2 -0.18 -0.08 0.08 -0.04 3.95 3.73 2obnA1 SER 241 HB3 0.05 0.44 0.24 -0.04 3.93 4.61 2obnA1 THR 242 H -0.01 0.01 0.24 -0.55 8.28 7.97 2obnA1 THR 242 HA 0.00 0.26 0.88 -0.75 4.39 4.78 2obnA1 THR 242 HB -0.00 -0.01 0.13 -0.04 4.32 4.39 2obnA1 THR 242 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 2obnA1 ALA 243 H -0.01 -0.01 0.12 -0.55 8.40 7.95 2obnA1 ALA 243 HA -0.00 0.12 0.16 -0.75 4.34 3.86 2obnA1 ALA 243 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.35 2obnA1 THR 244 H 0.02 0.01 -0.38 -0.55 8.28 7.38 2obnA1 THR 244 HA 0.03 0.11 0.32 -0.75 4.39 4.09 2obnA1 THR 244 HB 0.09 0.02 -0.04 -0.04 4.32 4.35 2obnA1 THR 244 HG23 0.24 0.01 0.02 -0.04 1.22 1.44 2obnA1 LEU 245 H 0.01 0.33 -0.15 -0.55 8.37 8.01 2obnA1 LEU 245 HA -0.00 0.08 0.39 -0.75 4.35 4.06 2obnA1 LEU 245 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.67 2obnA1 LEU 245 HB3 -0.01 0.10 0.12 -0.04 1.64 1.81 2obnA1 LEU 245 HG -0.02 -0.03 -0.24 -0.04 1.64 1.30 2obnA1 LEU 245 HD13 -0.02 0.00 0.01 -0.04 0.93 0.89 2obnA1 LEU 245 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.84 2obnA1 PRO 246 HA -0.03 0.01 0.60 -0.51 4.44 4.51 2obnA1 PRO 246 HB2 -0.01 0.15 -0.29 -0.04 2.28 2.09 2obnA1 PRO 246 HB3 -0.01 -0.11 -0.09 -0.04 2.02 1.78 2obnA1 PRO 246 HG2 -0.01 0.16 0.01 -0.04 2.03 2.15 2obnA1 PRO 246 HG3 -0.00 -0.01 -0.06 -0.04 2.03 1.92 2obnA1 PRO 246 HD2 -0.00 0.14 -0.02 -0.04 3.68 3.75 2obnA1 PRO 246 HD3 -0.01 0.09 0.04 -0.04 3.65 3.72 2obnA1 LEU 247 H -0.02 0.39 -0.37 -0.55 8.37 7.82 2obnA1 LEU 247 HA -0.04 0.05 0.40 -0.75 4.35 4.01 2obnA1 LEU 247 HB2 -0.02 0.10 0.14 -0.04 1.64 1.83 2obnA1 LEU 247 HB3 -0.04 0.02 -0.05 -0.04 1.64 1.54 2obnA1 LEU 247 HG -0.02 0.02 0.01 -0.04 1.64 1.61 2obnA1 LEU 247 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 2obnA1 LEU 247 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.79 2obnA1 ILE 248 H -0.03 0.43 -0.04 -0.55 8.25 8.06 2obnA1 ILE 248 HA -0.05 0.06 0.44 -0.75 4.18 3.87 2obnA1 ILE 248 HB -0.04 0.03 0.18 -0.04 1.89 2.02 2obnA1 ILE 248 HG12 0.01 0.01 -0.01 -0.04 1.49 1.46 2obnA1 ILE 248 HG13 0.02 0.05 0.07 -0.04 1.21 1.31 2obnA1 ILE 248 HG23 -0.08 0.01 -0.12 -0.04 0.93 0.70 2obnA1 ILE 248 HD13 0.13 -0.04 -0.07 -0.04 0.88 0.86 2obnA1 ARG 249 H -0.09 0.67 0.00 -0.55 8.46 8.49 2obnA1 ARG 249 HA -0.29 0.11 0.33 -0.75 4.34 3.73 2obnA1 ARG 249 HB2 -0.08 -0.07 0.16 -0.04 1.90 1.88 2obnA1 ARG 249 HB3 -0.11 -0.08 -0.02 -0.04 1.80 1.55 2obnA1 ARG 249 HG2 -0.13 0.08 0.05 -0.04 1.67 1.63 2obnA1 ARG 249 HG3 -0.07 -0.11 -0.04 -0.04 1.67 1.42 2obnA1 ARG 249 HD2 -0.15 -0.06 -0.02 -0.04 3.22 2.95 2obnA1 ARG 249 HD3 -0.61 0.08 -0.01 -0.04 3.22 2.64 2obnA1 GLY 250 H -0.06 0.65 -0.03 -0.55 8.43 8.44 2obnA1 GLY 250 HA2 -0.03 -0.15 0.47 -0.51 4.01 3.79 2obnA1 GLY 250 HA3 -0.03 0.09 0.38 -0.51 4.01 3.94 2obnA1 SER 251 H -0.06 0.41 -0.23 -0.55 8.46 8.03 2obnA1 SER 251 HA -0.04 0.17 0.66 -0.75 4.49 4.53 2obnA1 SER 251 HB2 -0.05 -0.06 -0.02 -0.04 3.95 3.78 2obnA1 SER 251 HB3 -0.05 -0.06 -0.01 -0.04 3.93 3.77 2obnA1 GLN 252 H -0.09 0.31 -0.23 -0.55 8.47 7.91 2obnA1 GLN 252 HA -0.10 0.05 0.29 -0.75 4.36 3.85 2obnA1 GLN 252 HB2 -0.03 0.09 -0.37 -0.04 2.15 1.80 2obnA1 GLN 252 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 2obnA1 GLN 252 HG2 -0.07 0.14 -0.19 -0.04 2.40 2.24 2obnA1 GLN 252 HG3 -0.01 -0.28 -0.16 -0.04 2.39 1.89 2obnA1 GLN 252 HE21 -0.48 -0.09 0.05 -0.04 6.97 6.41 2obnA1 GLN 252 HE22 -0.24 0.44 0.19 -0.04 7.69 8.04 2obnA1 PRO 253 HA -0.04 0.08 0.24 -0.51 4.44 4.21 2obnA1 PRO 253 HB2 -0.03 0.02 -0.07 -0.04 2.28 2.15 2obnA1 PRO 253 HB3 -0.05 -0.07 -0.01 -0.04 2.02 1.85 2obnA1 PRO 253 HG2 -0.03 0.02 -0.05 -0.04 2.03 1.93 2obnA1 PRO 253 HG3 -0.04 -0.10 -0.01 -0.04 2.03 1.84 2obnA1 PRO 253 HD2 -0.08 0.13 0.14 -0.04 3.68 3.82 2obnA1 PRO 253 HD3 -0.07 0.07 0.06 -0.04 3.65 3.67 2obnA1 THR 254 H -0.04 0.33 0.41 -0.55 8.28 8.44 2obnA1 THR 254 HA -0.01 0.21 0.85 -0.75 4.39 4.68 2obnA1 THR 254 HB -0.02 -0.00 0.13 -0.04 4.32 4.39 2obnA1 THR 254 HG23 -0.02 0.07 0.10 -0.04 1.22 1.33 2obnA1 GLN 255 H -0.03 0.32 0.25 -0.55 8.47 8.46 2obnA1 GLN 255 HA -0.01 0.27 0.79 -0.75 4.36 4.66 2obnA1 GLN 255 HB2 -0.02 -0.13 -0.01 -0.04 2.15 1.95 2obnA1 GLN 255 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.98 2obnA1 GLN 255 HG2 -0.01 0.04 0.03 -0.04 2.40 2.42 2obnA1 GLN 255 HG3 -0.01 0.16 0.06 -0.04 2.39 2.56 2obnA1 GLN 255 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.87 2obnA1 GLN 255 HE22 -0.02 0.02 0.01 -0.04 7.69 7.66 2obnA1 LEU 256 H -0.01 0.71 0.35 -0.55 8.37 8.87 2obnA1 LEU 256 HA -0.04 0.28 0.98 -0.75 4.35 4.82 2obnA1 LEU 256 HB2 -0.03 -0.07 -0.03 -0.04 1.64 1.47 2obnA1 LEU 256 HB3 -0.09 -0.08 -0.03 -0.04 1.64 1.40 2obnA1 LEU 256 HG -0.01 0.07 -0.38 -0.04 1.64 1.28 2obnA1 LEU 256 HD13 0.02 -0.02 -0.24 -0.04 0.93 0.66 2obnA1 LEU 256 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.73 2obnA1 VAL 257 H -0.06 0.54 0.25 -0.55 8.24 8.43 2obnA1 VAL 257 HA -0.02 0.17 0.86 -0.75 4.13 4.40 2obnA1 VAL 257 HB -0.01 -0.04 0.03 -0.04 2.12 2.05 2obnA1 VAL 257 HG13 0.01 -0.02 -0.26 -0.04 0.97 0.65 2obnA1 VAL 257 HG23 0.02 0.01 -0.27 -0.04 0.95 0.68 2obnA1 LEU 258 H -0.03 0.52 0.24 -0.55 8.37 8.55 2obnA1 LEU 258 HA -0.13 0.11 0.74 -0.75 4.35 4.31 2obnA1 LEU 258 HB2 -0.08 0.01 -0.02 -0.04 1.64 1.51 2obnA1 LEU 258 HB3 -0.02 0.04 0.09 -0.04 1.64 1.71 2obnA1 LEU 258 HG 0.01 -0.02 -0.38 -0.04 1.64 1.20 2obnA1 LEU 258 HD13 -0.09 0.01 -0.21 -0.04 0.93 0.59 2obnA1 LEU 258 HD23 0.01 -0.00 -0.16 -0.04 0.89 0.70 2obnA1 VAL 259 H -0.04 0.79 0.50 -0.55 8.24 8.94 2obnA1 VAL 259 HA 0.04 0.32 1.03 -0.75 4.13 4.77 2obnA1 VAL 259 HB 0.01 -0.07 0.04 -0.04 2.12 2.05 2obnA1 VAL 259 HG13 0.03 -0.03 -0.31 -0.04 0.97 0.61 2obnA1 VAL 259 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 2obnA1 HIS 260 H 0.10 0.56 0.27 -0.55 8.41 8.80 2obnA1 HIS 260 HA 0.03 -0.02 0.72 -0.75 4.63 4.61 2obnA1 HIS 260 HB2 0.03 0.06 -0.29 -0.04 3.26 3.02 2obnA1 HIS 260 HB3 0.03 -0.01 -0.13 -0.04 3.20 3.06 2obnA1 HIS 260 HD2 0.05 -0.11 -0.29 -0.04 6.97 6.57 2obnA1 HIS 260 HE1 0.02 0.25 0.02 -0.04 7.75 7.99 2obnA1 ARG 261 H -0.34 0.15 0.12 -0.55 8.46 7.82 2obnA1 ARG 261 HA -0.07 0.08 0.89 -0.75 4.34 4.49 2obnA1 ARG 261 HB2 -0.09 0.00 0.13 -0.04 1.90 1.90 2obnA1 ARG 261 HB3 -0.19 -0.03 0.13 -0.04 1.80 1.66 2obnA1 ARG 261 HG2 -0.14 0.15 -0.25 -0.04 1.67 1.39 2obnA1 ARG 261 HG3 0.00 0.04 0.10 -0.04 1.67 1.77 2obnA1 ARG 261 HD2 -0.16 -0.02 -0.03 -0.04 3.22 2.96 2obnA1 ARG 261 HD3 -0.36 0.01 -0.03 -0.04 3.22 2.80 2obnA1 ALA 262 H 0.07 0.47 0.20 -0.55 8.40 8.60 2obnA1 ALA 262 HA 0.10 0.01 0.32 -0.75 4.34 4.02 2obnA1 ALA 262 HB3 0.11 -0.00 0.01 -0.04 1.41 1.49 2obnA1 GLY 263 H 0.16 0.14 0.12 -0.55 8.43 8.31 2obnA1 GLY 263 HA2 0.11 0.00 0.29 -0.51 4.01 3.89 2obnA1 GLY 263 HA3 0.13 0.09 0.41 -0.51 4.01 4.12 2obnA1 GLN 264 H -0.05 0.39 -0.34 -0.55 8.47 7.92 2obnA1 GLN 264 HA 0.01 0.03 0.55 -0.75 4.36 4.20 2obnA1 GLN 264 HB2 -0.11 -0.02 -0.02 -0.04 2.15 1.96 2obnA1 GLN 264 HB3 -0.11 -0.01 0.09 -0.04 2.02 1.95 2obnA1 GLN 264 HG2 0.03 0.08 -0.18 -0.04 2.40 2.29 2obnA1 GLN 264 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.35 2obnA1 GLN 264 HE21 0.02 -0.23 -0.02 -0.04 6.97 6.70 2obnA1 GLN 264 HE22 0.03 0.61 0.06 -0.04 7.69 8.35 2obnA1 THR 265 H 0.08 0.10 0.24 -0.55 8.28 8.16 2obnA1 THR 265 HA -0.01 0.22 0.82 -0.75 4.39 4.67 2obnA1 THR 265 HB -0.11 -0.00 0.06 -0.04 4.32 4.23 2obnA1 THR 265 HG23 0.06 0.04 -0.06 -0.04 1.22 1.21 2obnA1 HIS 266 H 0.13 0.07 0.13 -0.55 8.41 8.19 2obnA1 HIS 266 HA -0.01 0.11 0.95 -0.75 4.63 4.92 2obnA1 HIS 266 HB2 -0.02 -0.10 -0.01 -0.04 3.26 3.10 2obnA1 HIS 266 HB3 -0.04 0.19 -0.01 -0.04 3.20 3.29 2obnA1 HIS 266 HD2 -0.02 0.07 -0.42 -0.04 6.97 6.56 2obnA1 HIS 266 HE1 0.01 -0.05 -0.06 -0.04 7.75 7.60 2obnA1 ASN 267 H 0.02 0.91 0.23 -0.55 8.53 9.14 2obnA1 ASN 267 HA 0.00 -0.02 0.42 -0.75 4.76 4.41 2obnA1 ASN 267 HB2 -0.10 0.22 0.13 -0.04 2.88 3.08 2obnA1 ASN 267 HB3 -0.14 0.18 0.05 -0.04 2.79 2.83 2obnA1 ASN 267 HD21 -0.04 -0.13 0.04 -0.04 7.03 6.86 2obnA1 ASN 267 HD22 -0.01 0.18 0.01 -0.04 7.74 7.88 2obnA1 GLY 268 H 0.01 0.06 0.14 -0.55 8.43 8.10 2obnA1 GLY 268 HA2 0.00 0.15 0.36 -0.51 4.01 4.01 2obnA1 GLY 268 HA3 0.02 0.01 0.32 -0.51 4.01 3.84 2obnA1 ASN 269 H 0.02 0.02 0.03 -0.55 8.53 8.04 2obnA1 ASN 269 HA 0.02 0.13 0.52 -0.75 4.76 4.67 2obnA1 ASN 269 HB2 0.00 -0.05 0.05 -0.04 2.88 2.84 2obnA1 ASN 269 HB3 0.06 0.04 0.04 -0.04 2.79 2.88 2obnA1 ASN 269 HD21 0.06 0.03 -0.00 -0.04 7.03 7.09 2obnA1 ASN 269 HD22 0.04 0.07 -0.06 -0.04 7.74 7.75 2obnA1 ASN 270 H -0.12 0.02 -0.51 -0.55 8.53 7.37 2obnA1 ASN 270 HA -0.01 0.21 0.80 -0.75 4.76 5.00 2obnA1 ASN 270 HB2 -0.31 -0.00 0.18 -0.04 2.88 2.71 2obnA1 ASN 270 HB3 -0.27 0.01 0.11 -0.04 2.79 2.59 2obnA1 ASN 270 HD21 -0.18 0.01 -0.09 -0.04 7.03 6.73 2obnA1 ASN 270 HD22 -0.51 -0.03 -0.01 -0.04 7.74 7.15 2obnA1 PRO 271 HA -0.03 0.23 0.28 -0.51 4.44 4.41 2obnA1 PRO 271 HB2 -0.02 -0.03 -0.05 -0.04 2.28 2.14 2obnA1 PRO 271 HB3 -0.07 0.02 0.05 -0.04 2.02 1.98 2obnA1 PRO 271 HG2 -0.00 -0.01 0.03 -0.04 2.03 2.00 2obnA1 PRO 271 HG3 -0.02 0.14 0.03 -0.04 2.03 2.14 2obnA1 PRO 271 HD2 0.03 0.05 0.09 -0.04 3.68 3.81 2obnA1 PRO 271 HD3 -0.01 0.25 -0.49 -0.04 3.65 3.35 2obnA1 HIS 272 H 0.05 0.02 -0.43 -0.55 8.41 7.51 2obnA1 HIS 272 HA -0.01 0.09 0.53 -0.75 4.63 4.48 2obnA1 HIS 272 HB2 0.00 0.00 0.09 -0.04 3.26 3.32 2obnA1 HIS 272 HB3 -0.01 -0.04 0.05 -0.04 3.20 3.15 2obnA1 HIS 272 HD2 0.00 0.01 -0.15 -0.04 6.97 6.79 2obnA1 HIS 272 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.67 2obnA1 VAL 273 H -0.40 0.56 -0.06 -0.55 8.24 7.80 2obnA1 VAL 273 HA -0.06 0.14 0.64 -0.75 4.13 4.09 2obnA1 VAL 273 HB -0.23 -0.08 0.26 -0.04 2.12 2.03 2obnA1 VAL 273 HG13 -0.08 0.05 0.03 -0.04 0.97 0.92 2obnA1 VAL 273 HG23 -0.58 -0.04 0.06 -0.04 0.95 0.35 2obnA1 PRO 274 HA -0.29 0.09 0.79 -0.51 4.44 4.52 2obnA1 PRO 274 HB2 -0.18 0.05 -0.07 -0.04 2.28 2.04 2obnA1 PRO 274 HB3 -0.28 0.00 0.08 -0.04 2.02 1.78 2obnA1 PRO 274 HG2 -0.04 -0.01 0.04 -0.04 2.03 1.98 2obnA1 PRO 274 HG3 0.00 -0.00 0.09 -0.04 2.03 2.08 2obnA1 PRO 274 HD2 -0.00 0.02 0.28 -0.04 3.68 3.94 2obnA1 PRO 274 HD3 0.06 0.37 0.39 -0.04 3.65 4.43 2obnA1 ILE 275 H -0.20 0.90 0.28 -0.55 8.25 8.68 2obnA1 ILE 275 HA -0.03 0.11 0.74 -0.75 4.18 4.24 2obnA1 ILE 275 HB 0.00 0.04 -0.07 -0.04 1.89 1.82 2obnA1 ILE 275 HG12 0.04 0.10 -0.10 -0.04 1.49 1.49 2obnA1 ILE 275 HG13 0.00 -0.11 -0.46 -0.04 1.21 0.61 2obnA1 ILE 275 HG23 0.05 0.00 -0.11 -0.04 0.93 0.83 2obnA1 ILE 275 HD13 0.10 -0.06 -0.34 -0.04 0.88 0.54 2obnA1 PRO 276 HA -0.05 0.09 0.38 -0.51 4.44 4.36 2obnA1 PRO 276 HB2 -0.03 -0.00 -0.07 -0.04 2.28 2.14 2obnA1 PRO 276 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 2obnA1 PRO 276 HG2 -0.03 -0.00 -0.01 -0.04 2.03 1.95 2obnA1 PRO 276 HG3 -0.03 0.07 0.01 -0.04 2.03 2.03 2obnA1 PRO 276 HD2 -0.02 0.00 0.12 -0.04 3.68 3.74 2obnA1 PRO 276 HD3 -0.03 0.33 0.25 -0.04 3.65 4.16 2obnA1 PRO 277 HA -0.05 0.08 0.46 -0.51 4.44 4.42 2obnA1 PRO 277 HB2 -0.02 -0.09 0.05 -0.04 2.28 2.18 2obnA1 PRO 277 HB3 -0.03 0.07 0.13 -0.04 2.02 2.16 2obnA1 PRO 277 HG2 -0.02 0.04 0.10 -0.04 2.03 2.11 2obnA1 PRO 277 HG3 -0.02 0.08 0.11 -0.04 2.03 2.15 2obnA1 PRO 277 HD2 -0.03 0.06 0.19 -0.04 3.68 3.87 2obnA1 PRO 277 HD3 -0.03 0.16 0.20 -0.04 3.65 3.94 2obnA1 LEU 278 H -0.07 0.15 0.15 -0.55 8.37 8.05 2obnA1 LEU 278 HA -0.07 0.06 0.31 -0.75 4.35 3.90 2obnA1 LEU 278 HB2 -0.05 0.07 0.06 -0.04 1.64 1.68 2obnA1 LEU 278 HB3 -0.05 0.00 -0.04 -0.04 1.64 1.51 2obnA1 LEU 278 HG -0.22 0.02 0.05 -0.04 1.64 1.44 2obnA1 LEU 278 HD13 -0.09 0.00 -0.08 -0.04 0.93 0.72 2obnA1 LEU 278 HD23 -0.41 0.01 -0.08 -0.04 0.89 0.37 2obnA1 PRO 279 HA 0.00 0.10 0.50 -0.51 4.44 4.53 2obnA1 PRO 279 HB2 -0.00 -0.00 -0.03 -0.04 2.28 2.20 2obnA1 PRO 279 HB3 0.00 0.10 0.09 -0.04 2.02 2.18 2obnA1 PRO 279 HG2 -0.01 0.10 0.05 -0.04 2.03 2.14 2obnA1 PRO 279 HG3 -0.00 0.17 0.05 -0.04 2.03 2.21 2obnA1 PRO 279 HD2 -0.02 -0.00 -0.15 -0.04 3.68 3.46 2obnA1 PRO 279 HD3 -0.02 0.05 0.03 -0.04 3.65 3.67 2obnA1 GLU 280 H -0.01 0.32 -0.36 -0.55 8.60 8.00 2obnA1 GLU 280 HA -0.00 0.06 0.55 -0.75 4.29 4.14 2obnA1 GLU 280 HB2 -0.02 0.20 0.06 -0.04 2.09 2.29 2obnA1 GLU 280 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.91 2obnA1 GLU 280 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2obnA1 GLU 280 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 2obnA1 VAL 281 H -0.00 0.38 -0.18 -0.55 8.24 7.89 2obnA1 VAL 281 HA 0.02 0.03 0.39 -0.75 4.13 3.82 2obnA1 VAL 281 HB 0.04 0.09 0.07 -0.04 2.12 2.27 2obnA1 VAL 281 HG13 0.22 -0.03 -0.12 -0.04 0.97 1.00 2obnA1 VAL 281 HG23 -0.01 0.05 -0.14 -0.04 0.95 0.81 2obnA1 ILE 282 H 0.04 0.65 -0.11 -0.55 8.25 8.28 2obnA1 ILE 282 HA 0.11 -0.01 0.39 -0.75 4.18 3.92 2obnA1 ILE 282 HB 0.03 0.13 0.16 -0.04 1.89 2.16 2obnA1 ILE 282 HG12 0.02 -0.06 -0.03 -0.04 1.49 1.39 2obnA1 ILE 282 HG13 0.03 0.04 -0.01 -0.04 1.21 1.23 2obnA1 ILE 282 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.84 2obnA1 ILE 282 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 2obnA1 ARG 283 H 0.03 0.43 -0.28 -0.55 8.46 8.09 2obnA1 ARG 283 HA 0.03 0.04 0.36 -0.75 4.34 4.01 2obnA1 ARG 283 HB2 0.01 0.17 0.18 -0.04 1.90 2.22 2obnA1 ARG 283 HB3 0.00 0.06 0.07 -0.04 1.80 1.88 2obnA1 ARG 283 HG2 0.01 -0.04 -0.02 -0.04 1.67 1.57 2obnA1 ARG 283 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 2obnA1 ARG 283 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2obnA1 ARG 283 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 2obnA1 LEU 284 H -0.00 0.50 -0.20 -0.55 8.37 8.11 2obnA1 LEU 284 HA -0.05 0.01 0.46 -0.75 4.35 4.01 2obnA1 LEU 284 HB2 -0.08 0.04 0.12 -0.04 1.64 1.69 2obnA1 LEU 284 HB3 -0.12 0.16 0.20 -0.04 1.64 1.84 2obnA1 LEU 284 HG -0.40 -0.04 -0.22 -0.04 1.64 0.94 2obnA1 LEU 284 HD13 -0.11 -0.01 0.02 -0.04 0.93 0.79 2obnA1 LEU 284 HD23 -0.20 -0.00 -0.06 -0.04 0.89 0.59 2obnA1 TYR 285 H 0.08 0.61 -0.09 -0.55 8.29 8.34 2obnA1 TYR 285 HA 0.00 -0.02 0.39 -0.75 4.56 4.17 2obnA1 TYR 285 HB2 -0.00 0.10 0.11 -0.04 3.06 3.23 2obnA1 TYR 285 HB3 -0.00 0.02 -0.07 -0.04 2.98 2.89 2obnA1 TYR 285 HD2 -0.00 0.13 -0.03 -0.04 7.15 7.20 2obnA1 TYR 285 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 2obnA1 GLU 286 H 0.10 0.65 -0.11 -0.55 8.60 8.70 2obnA1 GLU 286 HA 0.07 0.15 0.50 -0.75 4.29 4.26 2obnA1 GLU 286 HB2 0.04 0.03 0.15 -0.04 2.09 2.27 2obnA1 GLU 286 HB3 0.04 -0.04 0.05 -0.04 1.99 1.99 2obnA1 GLU 286 HG2 0.04 0.23 0.14 -0.04 2.34 2.72 2obnA1 GLU 286 HG3 0.07 0.06 0.11 -0.04 2.34 2.54 2obnA1 THR 287 H 0.03 0.61 -0.20 -0.55 8.28 8.17 2obnA1 THR 287 HA 0.03 -0.03 0.43 -0.75 4.39 4.07 2obnA1 THR 287 HB -0.00 0.09 0.20 -0.04 4.32 4.57 2obnA1 THR 287 HG23 0.01 -0.04 -0.07 -0.04 1.22 1.08 2obnA1 VAL 288 H 0.00 0.63 -0.02 -0.55 8.24 8.31 2obnA1 VAL 288 HA 0.03 -0.02 0.41 -0.75 4.13 3.80 2obnA1 VAL 288 HB -0.01 0.09 0.15 -0.04 2.12 2.31 2obnA1 VAL 288 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 2obnA1 VAL 288 HG23 -0.06 0.00 0.04 -0.04 0.95 0.90 2obnA1 ALA 289 H 0.06 0.55 -0.20 -0.55 8.40 8.26 2obnA1 ALA 289 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 2obnA1 ALA 289 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 2obnA1 SER 290 H 0.08 0.48 -0.12 -0.55 8.46 8.35 2obnA1 SER 290 HA 0.17 0.40 0.47 -0.75 4.49 4.77 2obnA1 SER 290 HB2 0.06 -0.00 0.01 -0.04 3.95 3.98 2obnA1 SER 290 HB3 0.06 0.02 0.10 -0.04 3.93 4.07 2obnA1 GLY 291 H 0.16 0.44 -0.35 -0.55 8.43 8.13 2obnA1 GLY 291 HA2 0.16 0.06 0.31 -0.51 4.01 4.03 2obnA1 GLY 291 HA3 0.26 0.00 0.40 -0.51 4.01 4.16 2obnA1 GLY 292 H 0.05 0.25 -0.22 -0.55 8.43 7.97 2obnA1 GLY 292 HA2 0.01 -0.01 0.26 -0.51 4.01 3.77 2obnA1 GLY 292 HA3 0.00 0.04 0.49 -0.51 4.01 4.03 2obnA1 GLY 293 H 0.01 0.42 -0.36 -0.55 8.43 7.95 2obnA1 GLY 293 HA2 -0.02 0.02 0.27 -0.51 4.01 3.77 2obnA1 GLY 293 HA3 -0.04 0.12 0.81 -0.51 4.01 4.38 2obnA1 ALA 294 H -0.16 0.18 -0.10 -0.55 8.40 7.77 2obnA1 ALA 294 HA -0.29 0.03 0.52 -0.75 4.34 3.84 2obnA1 ALA 294 HB3 -0.66 -0.02 0.08 -0.04 1.41 0.77 2obnA1 PHE 295 H -0.08 0.58 -0.01 -0.55 8.34 8.27 2obnA1 PHE 295 HA -0.00 0.10 0.80 -0.75 4.62 4.77 2obnA1 PHE 295 HB2 0.00 0.21 0.03 -0.04 3.15 3.35 2obnA1 PHE 295 HB3 0.00 -0.01 0.11 -0.04 3.06 3.11 2obnA1 PHE 295 HD2 0.00 0.02 -0.30 -0.04 7.28 6.96 2obnA1 PHE 295 HE2 -0.00 -0.05 -0.06 -0.04 7.38 7.22 2obnA1 PHE 295 HZ -0.00 -0.08 -0.06 -0.04 7.32 7.14 2obnA1 GLY 296 H 0.15 0.11 0.10 -0.55 8.43 8.25 2obnA1 GLY 296 HA2 0.05 -0.03 0.38 -0.51 4.01 3.89 2obnA1 GLY 296 HA3 0.06 0.09 0.31 -0.51 4.01 3.96 2obnA1 THR 297 H 0.03 0.04 0.16 -0.55 8.28 7.95 2obnA1 THR 297 HA 0.04 -0.00 0.49 -0.75 4.39 4.17 2obnA1 THR 297 HB 0.02 0.01 0.14 -0.04 4.32 4.45 2obnA1 THR 297 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 2obnA1 VAL 298 H 0.04 0.13 0.08 -0.55 8.24 7.94 2obnA1 VAL 298 HA 0.01 0.35 0.76 -0.75 4.13 4.50 2obnA1 VAL 298 HB 0.02 -0.18 -0.00 -0.04 2.12 1.92 2obnA1 VAL 298 HG13 -0.00 -0.01 -0.48 -0.04 0.97 0.44 2obnA1 VAL 298 HG23 0.02 0.10 -0.26 -0.04 0.95 0.76 2obnA1 PRO 299 HA 0.02 0.06 0.72 -0.51 4.44 4.73 2obnA1 PRO 299 HB2 0.01 0.07 -0.20 -0.04 2.28 2.12 2obnA1 PRO 299 HB3 0.01 -0.00 0.00 -0.04 2.02 1.99 2obnA1 PRO 299 HG2 0.00 -0.04 0.10 -0.04 2.03 2.05 2obnA1 PRO 299 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 2obnA1 PRO 299 HD2 0.00 0.43 0.29 -0.04 3.68 4.35 2obnA1 PRO 299 HD3 0.01 0.17 0.02 -0.04 3.65 3.80 2obnA1 VAL 300 H 0.02 0.15 0.12 -0.55 8.24 7.98 2obnA1 VAL 300 HA -0.01 0.13 0.71 -0.75 4.13 4.20 2obnA1 VAL 300 HB 0.01 0.00 0.16 -0.04 2.12 2.26 2obnA1 VAL 300 HG13 -0.01 -0.04 -0.13 -0.04 0.97 0.75 2obnA1 VAL 300 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 2obnA1 VAL 301 H -0.00 0.56 0.20 -0.55 8.24 8.45 2obnA1 VAL 301 HA 0.01 0.14 0.58 -0.75 4.13 4.11 2obnA1 VAL 301 HB 0.01 0.09 -0.07 -0.04 2.12 2.11 2obnA1 VAL 301 HG13 0.00 0.03 -0.05 -0.04 0.97 0.92 2obnA1 VAL 301 HG23 0.01 0.02 -0.22 -0.04 0.95 0.71 2obnA1 GLY 302 H 0.00 0.18 0.09 -0.55 8.43 8.16 2obnA1 GLY 302 HA2 0.02 0.23 0.44 -0.51 4.01 4.18 2obnA1 GLY 302 HA3 0.02 -0.02 0.26 -0.51 4.01 3.76 2obnA1 ILE 303 H 0.02 0.62 0.24 -0.55 8.25 8.59 2obnA1 ILE 303 HA 0.02 0.27 1.03 -0.75 4.18 4.74 2obnA1 ILE 303 HB 0.03 0.01 0.04 -0.04 1.89 1.93 2obnA1 ILE 303 HG12 0.01 -0.00 -0.14 -0.04 1.49 1.32 2obnA1 ILE 303 HG13 0.01 -0.02 -0.47 -0.04 1.21 0.69 2obnA1 ILE 303 HG23 0.06 -0.02 -0.28 -0.04 0.93 0.65 2obnA1 ILE 303 HD13 0.01 -0.00 -0.15 -0.04 0.88 0.69 2obnA1 ALA 304 H 0.03 0.65 0.19 -0.55 8.40 8.72 2obnA1 ALA 304 HA 0.05 0.16 0.85 -0.75 4.34 4.65 2obnA1 ALA 304 HB3 0.03 -0.03 0.04 -0.04 1.41 1.41 2obnA1 LEU 305 H 0.07 0.67 0.33 -0.55 8.37 8.90 2obnA1 LEU 305 HA 0.09 0.28 0.79 -0.75 4.35 4.75 2obnA1 LEU 305 HB2 0.08 0.07 -0.07 -0.04 1.64 1.69 2obnA1 LEU 305 HB3 0.09 -0.11 -0.07 -0.04 1.64 1.50 2obnA1 LEU 305 HG 0.09 -0.06 -0.22 -0.04 1.64 1.41 2obnA1 LEU 305 HD13 0.19 0.04 -0.15 -0.04 0.93 0.97 2obnA1 LEU 305 HD23 0.08 -0.00 -0.24 -0.04 0.89 0.69 2obnA1 ASN 306 H 0.04 0.72 0.36 -0.55 8.53 9.10 2obnA1 ASN 306 HA 0.04 0.03 0.83 -0.75 4.76 4.91 2obnA1 ASN 306 HB2 0.03 0.17 0.12 -0.04 2.88 3.16 2obnA1 ASN 306 HB3 0.02 -0.08 0.27 -0.04 2.79 2.95 2obnA1 ASN 306 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 2obnA1 ASN 306 HD22 0.02 0.55 0.07 -0.04 7.74 8.34 2obnA1 THR 307 H 0.03 0.23 0.12 -0.55 8.28 8.12 2obnA1 THR 307 HA -0.05 0.19 0.79 -0.75 4.39 4.56 2obnA1 THR 307 HB -0.03 -0.01 0.11 -0.04 4.32 4.35 2obnA1 THR 307 HG23 0.07 0.04 -0.16 -0.04 1.22 1.13 2obnA1 ALA 308 H 0.04 0.05 -0.16 -0.55 8.40 7.79 2obnA1 ALA 308 HA -0.02 0.08 0.29 -0.75 4.34 3.94 2obnA1 ALA 308 HB3 0.05 0.02 0.04 -0.04 1.41 1.47 2obnA1 HIS 309 H 0.29 0.05 -0.21 -0.55 8.41 7.99 2obnA1 HIS 309 HA 0.00 0.09 0.34 -0.75 4.63 4.31 2obnA1 HIS 309 HB2 0.01 0.01 0.08 -0.04 3.26 3.32 2obnA1 HIS 309 HB3 -0.00 -0.01 0.05 -0.04 3.20 3.20 2obnA1 HIS 309 HD2 0.02 -0.04 -0.15 -0.04 6.97 6.76 2obnA1 HIS 309 HE1 -0.01 0.00 0.10 -0.04 7.75 7.79 2obnA1 LEU 310 H -0.28 0.54 -0.46 -0.55 8.37 7.62 2obnA1 LEU 310 HA -0.08 0.10 0.83 -0.75 4.35 4.44 2obnA1 LEU 310 HB2 -0.16 0.11 -0.02 -0.04 1.64 1.53 2obnA1 LEU 310 HB3 -0.07 -0.15 -0.02 -0.04 1.64 1.36 2obnA1 LEU 310 HG -1.05 -0.05 -0.20 -0.04 1.64 0.30 2obnA1 LEU 310 HD13 -0.10 -0.01 -0.14 -0.04 0.93 0.63 2obnA1 LEU 310 HD23 -0.03 0.02 -0.11 -0.04 0.89 0.73 2obnA1 ASP 311 H 0.01 0.04 0.15 -0.55 8.40 8.05 2obnA1 ASP 311 HA 0.02 0.24 0.60 -0.75 4.63 4.73 2obnA1 ASP 311 HB2 0.05 -0.05 0.18 -0.04 2.71 2.85 2obnA1 ASP 311 HB3 0.03 0.13 0.13 -0.04 2.70 2.95 2obnA1 GLU 312 H 0.07 0.20 0.17 -0.55 8.60 8.50 2obnA1 GLU 312 HA 0.14 0.14 0.32 -0.75 4.29 4.13 2obnA1 GLU 312 HB2 0.09 0.08 0.16 -0.04 2.09 2.39 2obnA1 GLU 312 HB3 0.12 -0.02 0.10 -0.04 1.99 2.15 2obnA1 GLU 312 HG2 0.20 -0.05 -0.04 -0.04 2.34 2.40 2obnA1 GLU 312 HG3 0.35 0.04 0.06 -0.04 2.34 2.75 2obnA1 TYR 313 H 0.19 0.11 -0.10 -0.55 8.29 7.94 2obnA1 TYR 313 HA 0.01 0.12 0.44 -0.75 4.56 4.38 2obnA1 TYR 313 HB2 0.01 0.04 0.10 -0.04 3.06 3.17 2obnA1 TYR 313 HB3 0.01 -0.04 0.06 -0.04 2.98 2.98 2obnA1 TYR 313 HD2 0.00 -0.00 -0.15 -0.04 7.15 6.96 2obnA1 TYR 313 HE2 0.00 0.03 -0.03 -0.04 6.85 6.80 2obnA1 ALA 314 H 0.16 0.10 -0.24 -0.55 8.40 7.88 2obnA1 ALA 314 HA 0.07 0.09 0.47 -0.75 4.34 4.21 2obnA1 ALA 314 HB3 0.08 0.03 0.06 -0.04 1.41 1.53 2obnA1 ALA 315 H 0.04 0.43 -0.30 -0.55 8.40 8.03 2obnA1 ALA 315 HA 0.02 0.03 0.50 -0.75 4.34 4.13 2obnA1 ALA 315 HB3 0.14 0.06 0.01 -0.04 1.41 1.57 2obnA1 LYS 316 H -0.02 0.62 -0.02 -0.55 8.42 8.45 2obnA1 LYS 316 HA -0.17 0.03 0.44 -0.75 4.32 3.87 2obnA1 LYS 316 HB2 -0.22 0.08 0.19 -0.04 1.87 1.88 2obnA1 LYS 316 HB3 -0.23 -0.01 0.03 -0.04 1.79 1.54 2obnA1 LYS 316 HG2 -0.45 -0.02 0.06 -0.04 1.46 1.01 2obnA1 LYS 316 HG3 -0.08 0.10 0.09 -0.04 1.46 1.53 2obnA1 LYS 316 HD2 -0.09 -0.04 -0.02 -0.04 1.69 1.50 2obnA1 LYS 316 HD3 -0.18 0.00 0.01 -0.04 1.68 1.48 2obnA1 GLU 317 H -0.23 0.41 -0.24 -0.55 8.60 8.00 2obnA1 GLU 317 HA -0.33 0.05 0.45 -0.75 4.29 3.70 2obnA1 GLU 317 HB2 -0.41 0.13 0.14 -0.04 2.09 1.91 2obnA1 GLU 317 HB3 -0.15 0.05 0.08 -0.04 1.99 1.93 2obnA1 GLU 317 HG2 -0.41 -0.02 -0.07 -0.04 2.34 1.81 2obnA1 GLU 317 HG3 -0.28 -0.01 0.04 -0.04 2.34 2.05 2obnA1 ALA 318 H -0.07 0.50 -0.22 -0.55 8.40 8.06 2obnA1 ALA 318 HA 0.10 0.01 0.45 -0.75 4.34 4.16 2obnA1 ALA 318 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 2obnA1 ILE 319 H -0.04 0.58 -0.23 -0.55 8.25 8.01 2obnA1 ILE 319 HA 0.02 -0.01 0.39 -0.75 4.18 3.82 2obnA1 ILE 319 HB -0.09 0.17 0.18 -0.04 1.89 2.12 2obnA1 ILE 319 HG12 0.05 -0.08 -0.14 -0.04 1.49 1.29 2obnA1 ILE 319 HG13 0.06 0.04 -0.02 -0.04 1.21 1.25 2obnA1 ILE 319 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.64 2obnA1 ILE 319 HD13 0.08 -0.03 -0.04 -0.04 0.88 0.86 2obnA1 ALA 320 H -0.16 0.46 -0.17 -0.55 8.40 8.00 2obnA1 ALA 320 HA -0.07 0.04 0.42 -0.75 4.34 3.97 2obnA1 ALA 320 HB3 -0.19 0.03 0.12 -0.04 1.41 1.33 2obnA1 HIS 321 H -0.20 0.52 -0.19 -0.55 8.41 7.99 2obnA1 HIS 321 HA -0.00 0.03 0.51 -0.75 4.63 4.41 2obnA1 HIS 321 HB2 0.02 0.12 0.13 -0.04 3.26 3.49 2obnA1 HIS 321 HB3 0.01 -0.05 0.00 -0.04 3.20 3.12 2obnA1 HIS 321 HD2 0.02 -0.06 -0.08 -0.04 6.97 6.80 2obnA1 HIS 321 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 2obnA1 THR 322 H 0.07 0.47 -0.23 -0.55 8.28 8.05 2obnA1 THR 322 HA 0.05 -0.00 0.46 -0.75 4.39 4.14 2obnA1 THR 322 HB 0.04 0.17 0.09 -0.04 4.32 4.58 2obnA1 THR 322 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.09 2obnA1 ILE 323 H 0.02 0.43 -0.18 -0.55 8.25 7.97 2obnA1 ILE 323 HA 0.01 0.12 0.47 -0.75 4.18 4.03 2obnA1 ILE 323 HB -0.01 0.07 0.17 -0.04 1.89 2.08 2obnA1 ILE 323 HG12 0.00 0.17 0.06 -0.04 1.49 1.67 2obnA1 ILE 323 HG13 -0.00 0.08 0.05 -0.04 1.21 1.30 2obnA1 ILE 323 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.74 2obnA1 ILE 323 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.78 2obnA1 ALA 324 H 0.03 0.56 -0.07 -0.55 8.40 8.38 2obnA1 ALA 324 HA 0.02 0.03 0.41 -0.75 4.34 4.04 2obnA1 ALA 324 HB3 0.05 0.00 0.11 -0.04 1.41 1.54 2obnA1 GLU 325 H 0.04 0.41 -0.31 -0.55 8.60 8.19 2obnA1 GLU 325 HA 0.01 0.05 0.50 -0.75 4.29 4.10 2obnA1 GLU 325 HB2 0.02 -0.01 0.10 -0.04 2.09 2.15 2obnA1 GLU 325 HB3 0.02 0.04 0.14 -0.04 1.99 2.15 2obnA1 GLU 325 HG2 -0.01 -0.01 -0.17 -0.04 2.34 2.11 2obnA1 GLU 325 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.36 2obnA1 THR 326 H 0.01 0.42 -0.12 -0.55 8.28 8.04 2obnA1 THR 326 HA 0.00 0.16 0.97 -0.75 4.39 4.77 2obnA1 THR 326 HB 0.01 -0.02 -0.02 -0.04 4.32 4.25 2obnA1 THR 326 HG23 -0.00 -0.03 -0.11 -0.04 1.22 1.03 2obnA1 GLY 327 H 0.01 0.67 0.12 -0.55 8.43 8.69 2obnA1 GLY 327 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 2obnA1 GLY 327 HA3 0.01 0.04 0.47 -0.51 4.01 4.02 2obnA1 LEU 328 H 0.01 -0.02 -0.29 -0.55 8.37 7.52 2obnA1 LEU 328 HA 0.01 0.26 0.79 -0.75 4.35 4.66 2obnA1 LEU 328 HB2 0.01 -0.15 -0.15 -0.04 1.64 1.31 2obnA1 LEU 328 HB3 0.01 0.13 -0.12 -0.04 1.64 1.62 2obnA1 LEU 328 HG 0.01 0.05 -0.27 -0.04 1.64 1.39 2obnA1 LEU 328 HD13 0.01 -0.04 -0.23 -0.04 0.93 0.63 2obnA1 LEU 328 HD23 0.01 0.04 -0.11 -0.04 0.89 0.80 2obnA1 PRO 329 HA 0.01 0.01 0.53 -0.51 4.44 4.48 2obnA1 PRO 329 HB2 0.02 -0.07 -0.04 -0.04 2.28 2.14 2obnA1 PRO 329 HB3 0.02 -0.00 0.04 -0.04 2.02 2.04 2obnA1 PRO 329 HG2 0.02 0.18 0.16 -0.04 2.03 2.34 2obnA1 PRO 329 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 2obnA1 PRO 329 HD2 0.01 0.32 0.29 -0.04 3.68 4.26 2obnA1 PRO 329 HD3 0.01 0.17 0.20 -0.04 3.65 3.99 2obnA1 CYS 330 H 0.01 0.23 0.19 -0.55 8.50 8.38 2obnA1 CYS 330 HA 0.03 0.14 0.74 -0.75 4.58 4.74 2obnA1 CYS 330 HB2 0.02 0.06 -0.18 -0.04 2.97 2.83 2obnA1 CYS 330 HB3 0.01 0.01 -0.04 -0.04 2.97 2.91 2obnA1 THR 331 H 0.05 0.55 0.36 -0.55 8.28 8.70 2obnA1 THR 331 HA 0.06 0.10 0.37 -0.75 4.39 4.16 2obnA1 THR 331 HB 0.04 0.14 -0.08 -0.04 4.32 4.37 2obnA1 THR 331 HG23 0.09 -0.03 -0.35 -0.04 1.22 0.89 2obnA1 ASP 332 H 0.31 0.24 0.14 -0.55 8.40 8.55 2obnA1 ASP 332 HA 0.09 0.26 0.89 -0.75 4.63 5.11 2obnA1 ASP 332 HB2 0.13 0.08 0.15 -0.04 2.71 3.03 2obnA1 ASP 332 HB3 0.14 -0.02 0.19 -0.04 2.70 2.97 2obnA1 VAL 333 H 0.06 0.23 0.02 -0.55 8.24 7.99 2obnA1 VAL 333 HA 0.08 0.36 0.23 -0.75 4.13 4.04 2obnA1 VAL 333 HB 0.05 -0.01 -0.14 -0.04 2.12 1.97 2obnA1 VAL 333 HG13 0.05 0.03 -0.07 -0.04 0.97 0.94 2obnA1 VAL 333 HG23 0.03 0.03 -0.09 -0.04 0.95 0.88 2obnA1 VAL 334 H 0.03 0.08 -0.10 -0.55 8.24 7.69 2obnA1 VAL 334 HA 0.07 0.17 0.41 -0.75 4.13 4.02 2obnA1 VAL 334 HB 0.01 -0.08 -0.00 -0.04 2.12 2.01 2obnA1 VAL 334 HG13 0.04 0.03 -0.03 -0.04 0.97 0.97 2obnA1 VAL 334 HG23 0.08 0.01 -0.06 -0.04 0.95 0.94 2obnA1 ARG 335 H -0.07 -0.04 -0.62 -0.55 8.46 7.17 2obnA1 ARG 335 HA -0.22 0.28 0.87 -0.75 4.34 4.51 2obnA1 ARG 335 HB2 -0.24 -0.06 -0.11 -0.04 1.90 1.44 2obnA1 ARG 335 HB3 -0.51 -0.03 0.00 -0.04 1.80 1.22 2obnA1 ARG 335 HG2 -1.57 0.02 -0.11 -0.04 1.67 -0.04 2obnA1 ARG 335 HG3 -0.44 0.06 0.04 -0.04 1.67 1.30 2obnA1 ARG 335 HD2 -0.20 -0.03 -0.12 -0.04 3.22 2.83 2obnA1 ARG 335 HD3 -0.33 -0.07 -0.09 -0.04 3.22 2.69 2obnA1 PHE 336 H 0.01 0.40 0.11 -0.55 8.34 8.30 2obnA1 PHE 336 HA 0.01 0.22 0.92 -0.75 4.62 5.02 2obnA1 PHE 336 HB2 0.01 0.02 0.14 -0.04 3.15 3.27 2obnA1 PHE 336 HB3 0.00 -0.01 0.22 -0.04 3.06 3.24 2obnA1 PHE 336 HD2 -0.00 -0.07 0.07 -0.04 7.28 7.24 2obnA1 PHE 336 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.25 2obnA1 PHE 336 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.22 2obnA1 GLY 337 H 0.07 0.18 -0.06 -0.55 8.43 8.07 2obnA1 GLY 337 HA2 0.06 0.08 0.38 -0.51 4.01 4.03 2obnA1 GLY 337 HA3 0.07 0.15 0.68 -0.51 4.01 4.40 2obnA1 ALA 338 H 0.06 0.24 0.13 -0.55 8.40 8.29 2obnA1 ALA 338 HA 0.06 0.08 0.57 -0.75 4.34 4.29 2obnA1 ALA 338 HB3 0.04 0.04 -0.09 -0.04 1.41 1.36 2obnA1 ASP 339 H 0.05 0.12 -0.19 -0.55 8.40 7.82 2obnA1 ASP 339 HA 0.05 0.10 0.24 -0.75 4.63 4.26 2obnA1 ASP 339 HB2 0.03 0.02 -0.00 -0.04 2.71 2.72 2obnA1 ASP 339 HB3 0.03 0.09 -0.01 -0.04 2.70 2.77 2obnA1 VAL 340 H 0.05 0.14 -0.33 -0.55 8.24 7.55 2obnA1 VAL 340 HA 0.04 0.11 0.34 -0.75 4.13 3.86 2obnA1 VAL 340 HB 0.05 -0.07 -0.08 -0.04 2.12 1.98 2obnA1 VAL 340 HG13 0.03 0.04 -0.31 -0.04 0.97 0.68 2obnA1 VAL 340 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 2obnA1 LEU 341 H 0.05 0.09 -0.28 -0.55 8.37 7.69 2obnA1 LEU 341 HA 0.04 0.11 0.29 -0.75 4.35 4.04 2obnA1 LEU 341 HB2 0.05 0.04 -0.06 -0.04 1.64 1.64 2obnA1 LEU 341 HB3 0.05 0.03 -0.14 -0.04 1.64 1.53 2obnA1 LEU 341 HG 0.05 -0.08 -0.17 -0.04 1.64 1.40 2obnA1 LEU 341 HD13 0.04 0.01 -0.31 -0.04 0.93 0.63 2obnA1 LEU 341 HD23 0.03 0.01 -0.32 -0.04 0.89 0.58 2obnA1 LEU 342 H 0.08 0.47 -0.14 -0.55 8.37 8.23 2obnA1 LEU 342 HA 0.14 0.04 0.41 -0.75 4.35 4.18 2obnA1 LEU 342 HB2 0.11 -0.06 -0.04 -0.04 1.64 1.61 2obnA1 LEU 342 HB3 0.11 0.01 -0.03 -0.04 1.64 1.69 2obnA1 LEU 342 HG 0.36 0.07 -0.21 -0.04 1.64 1.82 2obnA1 LEU 342 HD13 0.31 0.00 -0.03 -0.04 0.93 1.17 2obnA1 LEU 342 HD23 0.11 -0.02 -0.21 -0.04 0.89 0.73 2obnA1 ASP 343 H 0.09 0.51 -0.23 -0.55 8.40 8.23 2obnA1 ASP 343 HA 0.13 0.08 0.53 -0.75 4.63 4.60 2obnA1 ASP 343 HB2 0.06 0.13 0.16 -0.04 2.71 3.02 2obnA1 ASP 343 HB3 0.06 -0.03 -0.00 -0.04 2.70 2.70 2obnA1 ALA 344 H 0.05 0.24 -0.16 -0.55 8.40 7.98 2obnA1 ALA 344 HA 0.03 0.03 0.38 -0.75 4.34 4.03 2obnA1 ALA 344 HB3 0.03 0.02 0.01 -0.04 1.41 1.42 2obnA1 VAL 345 H 0.06 0.37 -0.42 -0.55 8.24 7.71 2obnA1 VAL 345 HA 0.02 -0.00 0.27 -0.75 4.13 3.66 2obnA1 VAL 345 HB 0.09 0.18 0.11 -0.04 2.12 2.45 2obnA1 VAL 345 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.91 2obnA1 VAL 345 HG23 0.05 0.00 -0.10 -0.04 0.95 0.86 2obnA1 GLN 347 HA -0.00 -0.12 0.27 -0.75 4.36 3.75 2obnA1 GLN 347 HB2 0.01 -0.10 0.12 -0.04 2.15 2.14 2obnA1 GLN 347 HB3 0.03 -0.08 0.12 -0.04 2.02 2.04 2obnA1 GLN 347 HG2 0.03 0.23 0.02 -0.04 2.40 2.63 2obnA1 GLN 347 HG3 0.02 -0.07 -0.09 -0.04 2.39 2.20 2obnA1 GLN 347 HE21 0.03 -0.10 -0.08 -0.04 6.97 6.77 2obnA1 GLN 347 HE22 0.02 0.03 -0.06 -0.04 7.69 7.63 2obnA1 ASN 348 H -0.00 0.50 -0.85 -0.55 8.53 7.63 2obnA1 ASN 348 HA -0.00 0.03 0.42 -0.75 4.76 4.46 2obnA1 ASN 348 HB2 0.00 0.06 0.06 -0.04 2.88 2.96 2obnA1 ASN 348 HB3 -0.01 0.15 0.16 -0.04 2.79 3.06 2obnA1 ASN 348 HD21 0.00 -0.06 0.04 -0.04 7.03 6.97 2obnA1 ASN 348 HD22 0.00 -0.01 0.04 -0.04 7.74 7.73