============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 10 0.840 -15.245 13.389 -11.820 -99.200 -91.000 PHE 23 1.000 -8.976 15.719 -15.447 -99.200 -91.000 TRP 24 1.040 -15.251 16.932 -21.031 -99.200 -91.000 TRP6 24 1.020 -14.260 14.990 -21.927 -99.200 -91.000 PHE 40 1.000 13.487 20.105 -8.770 -99.200 -91.000 HIS 42 0.900 14.873 23.603 -14.243 -99.200 -91.000 PHE 45 1.000 17.994 17.928 -10.557 -99.200 -91.000 HIS 48 0.900 17.066 21.500 -17.609 -99.200 -91.000 PHE 56 1.000 -3.734 22.393 -3.472 -99.200 -91.000 PHE 58 1.000 -2.851 26.280 1.897 -99.200 -91.000 TYR 61 0.840 -12.592 22.559 -0.070 -99.200 -91.000 PHE 62 1.000 -6.404 21.943 2.349 -99.200 -91.000 PHE 70 1.000 -3.351 18.195 7.057 -99.200 -91.000 TYR 73 0.840 1.296 11.592 1.276 -99.200 -91.000 TYR 76 0.840 -0.780 18.379 -4.580 -99.200 -91.000 TYR 79 0.840 -9.153 21.202 -4.585 -99.200 -91.000 HIS 87 0.900 -19.180 15.628 -9.683 -99.200 -91.000 PHE 100 1.000 -17.410 7.839 4.196 -99.200 -91.000 HIS 122 0.900 24.992 16.353 6.572 -99.200 -91.000 PHE 150 1.000 -14.267 14.220 3.495 -99.200 -91.000 PHE 174 1.000 -15.640 -3.972 -9.221 -99.200 -91.000 PHE 179 1.000 -16.849 -10.447 -4.242 -99.200 -91.000 PHE 181 1.000 -16.161 -8.406 2.909 -99.200 -91.000 PHE 197 1.000 15.566 10.444 -3.242 -99.200 -91.000 PHE 202 1.000 10.579 7.914 -10.980 -99.200 -91.000 PHE 221 1.000 0.375 4.330 -27.484 -99.200 -91.000 PHE 228 1.000 8.262 8.970 -15.597 -99.200 -91.000 HIS 244 0.900 -25.293 4.589 0.460 -99.200 -91.000 TYR 259 0.840 -8.548 -4.796 -9.324 -99.200 -91.000 TYR 266 0.840 10.795 -9.525 -19.144 -99.200 -91.000 HIS 267 0.900 14.394 -5.220 -15.635 -99.200 -91.000 HIS 272 0.900 6.644 -10.547 -21.786 -99.200 -91.000 TYR 298 0.840 -10.572 6.283 -24.217 -99.200 -91.000 HIS 302 0.900 1.612 2.756 -17.354 -99.200 -91.000 PHE 333 1.000 -4.595 16.454 -23.487 -99.200 -91.000 HIS 336 0.900 3.796 7.691 -14.699 -99.200 -91.000 HIS 355 0.900 -18.526 15.355 -20.701 -99.200 -91.000 PHE 357 1.000 -13.441 14.817 -28.329 -99.200 -91.000 TYR 370 0.840 7.867 -0.525 -32.506 -99.200 -91.000 TYR 377 0.840 -1.321 10.453 -34.862 -99.200 -91.000 TYR 387 0.840 -20.159 -2.485 -21.280 -99.200 -91.000 PHE 393 1.000 0.009 -2.270 -18.794 -99.200 -91.000 PHE 395 1.000 9.396 2.243 -13.414 -99.200 -91.000 HIS 398 0.900 3.765 -3.780 -8.536 -99.200 -91.000 PHE 404 1.000 -13.429 2.938 -15.187 -99.200 -91.000 TRP 407 1.040 -26.675 5.477 -14.573 -99.200 -91.000 TRP6 407 1.020 -26.958 3.349 -13.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oxhA1 LYS 2 HA -0.03 -0.04 0.21 -0.75 4.32 3.71 1oxhA1 LYS 2 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 1oxhA1 LYS 2 HB3 -0.02 -0.08 0.12 -0.04 1.79 1.77 1oxhA1 LYS 2 HG2 0.01 -0.03 0.01 -0.04 1.46 1.40 1oxhA1 LYS 2 HG3 0.00 0.03 -0.07 -0.04 1.46 1.38 1oxhA1 LYS 2 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 1oxhA1 LYS 2 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1oxhA1 LYS 2 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1oxhA1 LYS 2 HE3 0.02 -0.03 0.01 -0.04 2.99 2.94 1oxhA1 LEU 3 H -0.06 0.07 0.14 -0.55 8.37 7.98 1oxhA1 LEU 3 HA -0.20 0.32 0.98 -0.75 4.35 4.69 1oxhA1 LEU 3 HB2 -0.09 -0.07 0.08 -0.04 1.64 1.51 1oxhA1 LEU 3 HB3 -0.22 0.07 0.00 -0.04 1.64 1.45 1oxhA1 LEU 3 HG -0.08 -0.08 -0.03 -0.04 1.64 1.41 1oxhA1 LEU 3 HD13 -0.09 -0.01 -0.00 -0.04 0.93 0.79 1oxhA1 LEU 3 HD23 -0.37 0.03 -0.10 -0.04 0.89 0.41 1oxhA1 ASN 4 H -0.20 0.64 0.44 -0.55 8.53 8.86 1oxhA1 ASN 4 HA -0.04 0.03 0.82 -0.75 4.76 4.81 1oxhA1 ASN 4 HB2 -0.10 0.15 0.21 -0.04 2.88 3.10 1oxhA1 ASN 4 HB3 -0.03 -0.04 0.10 -0.04 2.79 2.77 1oxhA1 ASN 4 HD21 -0.06 -0.06 0.01 -0.04 7.03 6.88 1oxhA1 ASN 4 HD22 -0.09 0.20 0.10 -0.04 7.74 7.91 1oxhA1 ARG 5 H 0.01 0.04 0.27 -0.55 8.46 8.23 1oxhA1 ARG 5 HA 0.07 0.23 0.85 -0.75 4.34 4.74 1oxhA1 ARG 5 HB2 0.07 -0.14 0.18 -0.04 1.90 1.97 1oxhA1 ARG 5 HB3 0.11 0.04 0.10 -0.04 1.80 2.01 1oxhA1 ARG 5 HG2 0.09 0.10 0.08 -0.04 1.67 1.89 1oxhA1 ARG 5 HG3 0.05 0.01 0.04 -0.04 1.67 1.73 1oxhA1 ARG 5 HD2 0.08 0.04 0.03 -0.04 3.22 3.32 1oxhA1 ARG 5 HD3 0.10 -0.06 0.05 -0.04 3.22 3.26 1oxhA1 VAL 6 H 0.15 0.32 0.23 -0.55 8.24 8.38 1oxhA1 VAL 6 HA 0.06 0.23 1.04 -0.75 4.13 4.71 1oxhA1 VAL 6 HB 0.38 0.07 0.17 -0.04 2.12 2.70 1oxhA1 VAL 6 HG13 0.17 -0.03 -0.18 -0.04 0.97 0.89 1oxhA1 VAL 6 HG23 0.07 0.06 -0.17 -0.04 0.95 0.87 1oxhA1 VAL 7 H 0.00 0.74 0.35 -0.55 8.24 8.79 1oxhA1 VAL 7 HA -0.04 0.17 1.00 -0.75 4.13 4.50 1oxhA1 VAL 7 HB -0.12 -0.05 -0.10 -0.04 2.12 1.80 1oxhA1 VAL 7 HG13 -0.25 0.00 -0.18 -0.04 0.97 0.50 1oxhA1 VAL 7 HG23 -0.39 0.04 -0.08 -0.04 0.95 0.48 1oxhA1 VAL 8 H -0.05 0.70 0.32 -0.55 8.24 8.65 1oxhA1 VAL 8 HA 0.01 0.30 1.12 -0.75 4.13 4.80 1oxhA1 VAL 8 HB 0.02 -0.07 0.12 -0.04 2.12 2.15 1oxhA1 VAL 8 HG13 0.09 -0.01 -0.10 -0.04 0.97 0.91 1oxhA1 VAL 8 HG23 0.09 -0.01 -0.17 -0.04 0.95 0.82 1oxhA1 THR 9 H -0.03 0.49 0.30 -0.55 8.28 8.49 1oxhA1 THR 9 HA -0.14 0.19 0.95 -0.75 4.39 4.63 1oxhA1 THR 9 HB -0.13 0.13 0.13 -0.04 4.32 4.40 1oxhA1 THR 9 HG23 -0.13 -0.01 -0.23 -0.04 1.22 0.81 1oxhA1 GLY 10 H 0.02 0.18 0.21 -0.55 8.43 8.30 1oxhA1 GLY 10 HA2 0.05 0.10 0.33 -0.51 4.01 3.98 1oxhA1 GLY 10 HA3 -0.04 0.17 0.35 -0.51 4.01 3.97 1oxhA1 TYR 11 H -0.20 0.29 0.23 -0.55 8.29 8.06 1oxhA1 TYR 11 HA -0.01 0.12 0.49 -0.75 4.56 4.41 1oxhA1 TYR 11 HB2 -0.04 0.04 0.17 -0.04 3.06 3.19 1oxhA1 TYR 11 HB3 -0.00 0.02 0.11 -0.04 2.98 3.06 1oxhA1 TYR 11 HD2 -0.05 0.01 -0.39 -0.04 7.15 6.68 1oxhA1 TYR 11 HE2 -0.04 -0.00 -0.11 -0.04 6.85 6.66 1oxhA1 GLY 12 H 0.12 0.64 0.42 -0.55 8.43 9.06 1oxhA1 GLY 12 HA2 -0.05 0.13 0.79 -0.51 4.01 4.36 1oxhA1 GLY 12 HA3 -0.03 0.10 0.30 -0.51 4.01 3.87 1oxhA1 VAL 13 H 0.08 0.30 0.13 -0.55 8.24 8.20 1oxhA1 VAL 13 HA 0.05 0.23 0.92 -0.75 4.13 4.58 1oxhA1 VAL 13 HB -0.20 0.05 -0.31 -0.04 2.12 1.62 1oxhA1 VAL 13 HG13 -0.20 -0.02 -0.34 -0.04 0.97 0.37 1oxhA1 VAL 13 HG23 -0.32 0.01 -0.19 -0.04 0.95 0.41 1oxhA1 THR 14 H 0.10 0.47 0.40 -0.55 8.28 8.70 1oxhA1 THR 14 HA 0.09 0.18 0.73 -0.75 4.39 4.63 1oxhA1 THR 14 HB -0.18 -0.12 -0.00 -0.04 4.32 3.98 1oxhA1 THR 14 HG23 0.03 0.01 0.05 -0.04 1.22 1.27 1oxhA1 SER 15 H 0.05 0.36 0.13 -0.55 8.46 8.44 1oxhA1 SER 15 HA 0.00 0.23 0.77 -0.75 4.49 4.74 1oxhA1 SER 15 HB2 0.17 0.05 0.12 -0.04 3.95 4.25 1oxhA1 SER 15 HB3 0.06 0.02 -0.30 -0.04 3.93 3.68 1oxhA1 PRO 16 HA 0.04 0.12 0.62 -0.51 4.44 4.71 1oxhA1 PRO 16 HB2 0.07 0.04 0.01 -0.04 2.28 2.36 1oxhA1 PRO 16 HB3 0.04 0.16 0.02 -0.04 2.02 2.19 1oxhA1 PRO 16 HG2 0.06 0.21 0.12 -0.04 2.03 2.37 1oxhA1 PRO 16 HG3 0.02 -0.02 -0.28 -0.04 2.03 1.71 1oxhA1 PRO 16 HD2 0.10 0.08 0.23 -0.04 3.68 4.05 1oxhA1 PRO 16 HD3 0.04 0.31 0.29 -0.04 3.65 4.25 1oxhA1 ILE 17 H 0.15 -0.04 -0.49 -0.55 8.25 7.32 1oxhA1 ILE 17 HA 0.07 0.28 0.74 -0.75 4.18 4.51 1oxhA1 ILE 17 HB 0.03 0.11 0.10 -0.04 1.89 2.09 1oxhA1 ILE 17 HG12 0.16 -0.13 -0.12 -0.04 1.49 1.36 1oxhA1 ILE 17 HG13 0.14 0.00 -0.27 -0.04 1.21 1.04 1oxhA1 ILE 17 HG23 0.13 -0.02 -0.39 -0.04 0.93 0.62 1oxhA1 ILE 17 HD13 -0.41 0.00 -0.08 -0.04 0.88 0.35 1oxhA1 GLY 18 H 0.13 0.26 -0.20 -0.55 8.43 8.07 1oxhA1 GLY 18 HA2 0.11 0.00 0.25 -0.51 4.01 3.86 1oxhA1 GLY 18 HA3 0.20 0.20 0.54 -0.51 4.01 4.43 1oxhA1 ASN 19 H 0.11 0.14 0.14 -0.55 8.53 8.37 1oxhA1 ASN 19 HA 0.14 0.27 0.92 -0.75 4.76 5.34 1oxhA1 ASN 19 HB2 0.07 0.03 0.12 -0.04 2.88 3.06 1oxhA1 ASN 19 HB3 0.04 0.04 0.27 -0.04 2.79 3.11 1oxhA1 ASN 19 HD21 0.03 -0.10 -0.19 -0.04 7.03 6.73 1oxhA1 ASN 19 HD22 0.01 0.11 -0.02 -0.04 7.74 7.80 1oxhA1 THR 20 H 0.14 0.05 0.09 -0.55 8.28 8.01 1oxhA1 THR 20 HA 0.08 0.30 0.60 -0.75 4.39 4.62 1oxhA1 THR 20 HB 0.03 0.08 0.19 -0.04 4.32 4.58 1oxhA1 THR 20 HG23 0.08 0.03 -0.07 -0.04 1.22 1.21 1oxhA1 PRO 21 HA 0.27 0.07 0.46 -0.51 4.44 4.73 1oxhA1 PRO 21 HB2 -0.10 0.01 0.11 -0.04 2.28 2.25 1oxhA1 PRO 21 HB3 -0.15 0.10 0.06 -0.04 2.02 1.99 1oxhA1 PRO 21 HG2 -0.60 0.15 0.16 -0.04 2.03 1.70 1oxhA1 PRO 21 HG3 -0.44 0.11 0.08 -0.04 2.03 1.73 1oxhA1 PRO 21 HD2 -0.07 0.13 0.28 -0.04 3.68 3.97 1oxhA1 PRO 21 HD3 -0.06 0.14 0.20 -0.04 3.65 3.89 1oxhA1 GLU 22 H 0.07 0.16 -0.09 -0.55 8.60 8.19 1oxhA1 GLU 22 HA 0.16 0.14 0.33 -0.75 4.29 4.17 1oxhA1 GLU 22 HB2 0.07 -0.04 0.04 -0.04 2.09 2.11 1oxhA1 GLU 22 HB3 0.08 0.07 0.03 -0.04 1.99 2.12 1oxhA1 GLU 22 HG2 0.05 -0.05 0.08 -0.04 2.34 2.37 1oxhA1 GLU 22 HG3 0.05 0.05 0.03 -0.04 2.34 2.42 1oxhA1 GLU 23 H 0.12 0.03 -0.24 -0.55 8.60 7.96 1oxhA1 GLU 23 HA 0.06 0.11 0.40 -0.75 4.29 4.10 1oxhA1 GLU 23 HB2 0.07 0.01 0.10 -0.04 2.09 2.23 1oxhA1 GLU 23 HB3 0.12 -0.17 0.14 -0.04 1.99 2.04 1oxhA1 GLU 23 HG2 0.08 0.24 -0.02 -0.04 2.34 2.59 1oxhA1 GLU 23 HG3 0.05 0.06 0.05 -0.04 2.34 2.46 1oxhA1 PHE 24 H 0.29 0.40 -0.23 -0.55 8.34 8.25 1oxhA1 PHE 24 HA 0.04 0.14 0.30 -0.75 4.62 4.35 1oxhA1 PHE 24 HB2 0.10 0.04 -0.09 -0.04 3.15 3.16 1oxhA1 PHE 24 HB3 0.16 0.08 0.09 -0.04 3.06 3.35 1oxhA1 PHE 24 HD2 0.09 0.02 -0.21 -0.04 7.28 7.14 1oxhA1 PHE 24 HE2 0.02 -0.05 -0.17 -0.04 7.38 7.14 1oxhA1 PHE 24 HZ 0.01 -0.03 -0.11 -0.04 7.32 7.16 1oxhA1 TRP 25 H 0.40 0.48 -0.03 -0.55 7.97 8.27 1oxhA1 TRP 25 HA -0.18 0.02 0.47 -0.75 4.62 4.18 1oxhA1 TRP 25 HB2 0.07 -0.01 0.07 -0.04 3.23 3.33 1oxhA1 TRP 25 HB3 -0.04 0.09 0.10 -0.04 3.23 3.34 1oxhA1 TRP 25 HD1 -0.42 0.00 -0.12 -0.04 7.22 6.64 1oxhA1 TRP 25 HE1 -0.60 0.05 -0.08 -0.04 10.20 9.53 1oxhA1 TRP 25 HE3 -0.07 -0.06 -0.02 -0.04 7.59 7.40 1oxhA1 TRP 25 HZ2 0.02 0.09 -0.12 -0.04 7.44 7.38 1oxhA1 TRP 25 HZ3 -0.02 0.02 -0.07 -0.04 7.13 7.02 1oxhA1 TRP 25 HH2 0.16 0.28 -0.10 -0.04 7.19 7.49 1oxhA1 ASN 26 H 0.00 0.45 -0.21 -0.55 8.53 8.23 1oxhA1 ASN 26 HA -0.32 0.03 0.41 -0.75 4.76 4.13 1oxhA1 ASN 26 HB2 -0.05 0.02 0.10 -0.04 2.88 2.91 1oxhA1 ASN 26 HB3 -0.04 0.06 0.16 -0.04 2.79 2.93 1oxhA1 ASN 26 HD21 -0.04 -0.03 -0.08 -0.04 7.03 6.84 1oxhA1 ASN 26 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.66 1oxhA1 SER 27 H -0.16 0.48 -0.21 -0.55 8.46 8.03 1oxhA1 SER 27 HA -0.09 -0.05 0.47 -0.75 4.49 4.07 1oxhA1 SER 27 HB2 -0.22 0.11 0.22 -0.04 3.95 4.02 1oxhA1 SER 27 HB3 -0.04 0.17 0.14 -0.04 3.93 4.16 1oxhA1 LEU 28 H -0.53 0.35 -0.22 -0.55 8.37 7.42 1oxhA1 LEU 28 HA -0.95 0.00 0.38 -0.75 4.35 3.03 1oxhA1 LEU 28 HB2 -0.78 0.07 0.16 -0.04 1.64 1.05 1oxhA1 LEU 28 HB3 -0.58 -0.01 -0.03 -0.04 1.64 0.97 1oxhA1 LEU 28 HG -0.76 0.14 0.03 -0.04 1.64 1.01 1oxhA1 LEU 28 HD13 -0.29 -0.03 -0.08 -0.04 0.93 0.50 1oxhA1 LEU 28 HD23 -0.88 -0.03 -0.04 -0.04 0.89 -0.09 1oxhA1 ALA 29 H -1.15 0.72 0.05 -0.55 8.40 7.47 1oxhA1 ALA 29 HA -0.56 0.02 0.47 -0.75 4.34 3.52 1oxhA1 ALA 29 HB3 -0.95 -0.00 0.02 -0.04 1.41 0.44 1oxhA1 THR 30 H -0.30 0.48 -0.26 -0.55 8.28 7.65 1oxhA1 THR 30 HA -0.13 0.17 0.80 -0.75 4.39 4.48 1oxhA1 THR 30 HB -0.07 -0.06 0.07 -0.04 4.32 4.22 1oxhA1 THR 30 HG23 -0.16 -0.01 -0.03 -0.04 1.22 0.98 1oxhA1 GLY 31 H 0.01 0.34 -0.17 -0.55 8.43 8.07 1oxhA1 GLY 31 HA2 0.45 -0.02 0.26 -0.51 4.01 4.18 1oxhA1 GLY 31 HA3 0.09 0.08 0.64 -0.51 4.01 4.31 1oxhA1 LYS 32 H 0.13 0.43 0.18 -0.55 8.42 8.60 1oxhA1 LYS 32 HA 0.02 0.07 0.84 -0.75 4.32 4.50 1oxhA1 LYS 32 HB2 0.01 -0.01 0.07 -0.04 1.87 1.89 1oxhA1 LYS 32 HB3 0.04 -0.07 0.22 -0.04 1.79 1.94 1oxhA1 LYS 32 HG2 0.03 0.27 -0.15 -0.04 1.46 1.57 1oxhA1 LYS 32 HG3 0.01 -0.04 0.04 -0.04 1.46 1.42 1oxhA1 LYS 32 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1oxhA1 LYS 32 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 1oxhA1 LYS 32 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1oxhA1 LYS 32 HE3 0.03 0.10 -0.04 -0.04 2.99 3.04 1oxhA1 ILE 33 H -0.05 0.12 0.17 -0.55 8.25 7.94 1oxhA1 ILE 33 HA 0.02 0.06 0.53 -0.75 4.18 4.03 1oxhA1 ILE 33 HB -0.11 -0.04 0.27 -0.04 1.89 1.96 1oxhA1 ILE 33 HG12 -0.08 -0.00 0.11 -0.04 1.49 1.47 1oxhA1 ILE 33 HG13 -0.04 0.02 -0.17 -0.04 1.21 0.97 1oxhA1 ILE 33 HG23 -0.40 0.02 0.02 -0.04 0.93 0.53 1oxhA1 ILE 33 HD13 -0.08 -0.01 0.01 -0.04 0.88 0.77 1oxhA1 GLY 34 H 0.04 0.41 0.28 -0.55 8.43 8.61 1oxhA1 GLY 34 HA2 0.03 0.20 0.85 -0.51 4.01 4.58 1oxhA1 GLY 34 HA3 0.05 -0.01 0.25 -0.51 4.01 3.80 1oxhA1 ILE 35 H -0.01 0.08 0.05 -0.55 8.25 7.82 1oxhA1 ILE 35 HA -0.00 0.11 0.60 -0.75 4.18 4.14 1oxhA1 ILE 35 HB -0.03 0.13 0.11 -0.04 1.89 2.07 1oxhA1 ILE 35 HG12 -0.01 -0.00 -0.00 -0.04 1.49 1.43 1oxhA1 ILE 35 HG13 -0.02 0.02 -0.01 -0.04 1.21 1.17 1oxhA1 ILE 35 HG23 -0.02 -0.05 -0.14 -0.04 0.93 0.68 1oxhA1 ILE 35 HD13 0.02 -0.03 -0.27 -0.04 0.88 0.56 1oxhA1 GLY 36 H -0.02 0.63 0.42 -0.55 8.43 8.91 1oxhA1 GLY 36 HA2 -0.02 0.07 0.61 -0.51 4.01 4.16 1oxhA1 GLY 36 HA3 -0.02 0.05 0.32 -0.51 4.01 3.86 1oxhA1 GLY 37 H -0.02 0.10 0.17 -0.55 8.43 8.13 1oxhA1 GLY 37 HA2 -0.08 0.25 0.68 -0.51 4.01 4.34 1oxhA1 GLY 37 HA3 -0.03 0.03 0.36 -0.51 4.01 3.86 1oxhA1 ILE 38 H -0.34 0.53 0.25 -0.55 8.25 8.15 1oxhA1 ILE 38 HA -0.18 -0.04 0.42 -0.75 4.18 3.63 1oxhA1 ILE 38 HB -0.93 0.07 0.06 -0.04 1.89 1.04 1oxhA1 ILE 38 HG12 -0.26 -0.06 -0.31 -0.04 1.49 0.82 1oxhA1 ILE 38 HG13 -0.34 0.07 -0.54 -0.04 1.21 0.36 1oxhA1 ILE 38 HG23 -0.67 -0.03 -0.18 -0.04 0.93 0.02 1oxhA1 ILE 38 HD13 -0.44 0.04 -0.25 -0.04 0.88 0.19 1oxhA1 THR 39 H -0.08 0.02 0.20 -0.55 8.28 7.87 1oxhA1 THR 39 HA -0.01 0.27 0.88 -0.75 4.39 4.78 1oxhA1 THR 39 HB 0.00 0.01 0.10 -0.04 4.32 4.38 1oxhA1 THR 39 HG23 -0.00 0.07 -0.14 -0.04 1.22 1.10 1oxhA1 LYS 40 H -0.08 -0.01 0.09 -0.55 8.42 7.86 1oxhA1 LYS 40 HA 0.05 0.14 0.41 -0.75 4.32 4.17 1oxhA1 LYS 40 HB2 0.13 -0.03 0.05 -0.04 1.87 1.98 1oxhA1 LYS 40 HB3 0.17 0.02 0.08 -0.04 1.79 2.01 1oxhA1 LYS 40 HG2 0.06 0.07 0.01 -0.04 1.46 1.55 1oxhA1 LYS 40 HG3 0.04 -0.07 0.03 -0.04 1.46 1.43 1oxhA1 LYS 40 HD2 0.12 0.08 0.05 -0.04 1.69 1.90 1oxhA1 LYS 40 HD3 0.09 -0.01 0.04 -0.04 1.68 1.76 1oxhA1 LYS 40 HE2 0.06 -0.03 0.01 -0.04 2.99 2.99 1oxhA1 LYS 40 HE3 0.11 -0.11 0.02 -0.04 2.99 2.97 1oxhA1 PHE 41 H -0.28 0.16 -0.27 -0.55 8.34 7.39 1oxhA1 PHE 41 HA 0.01 0.16 0.34 -0.75 4.62 4.39 1oxhA1 PHE 41 HB2 -0.00 -0.03 0.11 -0.04 3.15 3.19 1oxhA1 PHE 41 HB3 -0.00 0.10 -0.04 -0.04 3.06 3.08 1oxhA1 PHE 41 HD2 -0.10 0.18 -0.38 -0.04 7.28 6.94 1oxhA1 PHE 41 HE2 -0.79 -0.00 -0.34 -0.04 7.38 6.21 1oxhA1 PHE 41 HZ -0.40 0.02 -0.23 -0.04 7.32 6.66 1oxhA1 ASP 42 H 0.23 0.15 0.09 -0.55 8.40 8.32 1oxhA1 ASP 42 HA -0.06 0.13 0.58 -0.75 4.63 4.52 1oxhA1 ASP 42 HB2 0.05 0.07 0.09 -0.04 2.71 2.88 1oxhA1 ASP 42 HB3 0.13 -0.00 0.18 -0.04 2.70 2.96 1oxhA1 HIS 43 H -0.48 0.25 0.17 -0.55 8.41 7.80 1oxhA1 HIS 43 HA 0.05 0.17 0.84 -0.75 4.63 4.94 1oxhA1 HIS 43 HB2 -0.19 0.13 0.17 -0.04 3.26 3.33 1oxhA1 HIS 43 HB3 -0.67 -0.06 -0.13 -0.04 3.20 2.30 1oxhA1 HIS 43 HD2 -0.33 0.13 0.00 -0.04 6.97 6.73 1oxhA1 HIS 43 HE1 0.04 0.00 0.04 -0.04 7.75 7.79 1oxhA1 SER 44 H 0.01 0.07 -0.16 -0.55 8.46 7.84 1oxhA1 SER 44 HA 0.11 0.14 0.25 -0.75 4.49 4.23 1oxhA1 SER 44 HB2 0.03 0.07 0.03 -0.04 3.95 4.04 1oxhA1 SER 44 HB3 -0.05 0.01 0.09 -0.04 3.93 3.94 1oxhA1 ASP 45 H 0.28 0.01 -0.28 -0.55 8.40 7.87 1oxhA1 ASP 45 HA 0.10 0.19 0.59 -0.75 4.63 4.75 1oxhA1 ASP 45 HB2 0.07 -0.04 -0.01 -0.04 2.71 2.70 1oxhA1 ASP 45 HB3 -0.02 0.02 0.10 -0.04 2.70 2.76 1oxhA1 PHE 46 H 0.50 0.41 -0.36 -0.55 8.34 8.34 1oxhA1 PHE 46 HA 0.03 0.04 0.55 -0.75 4.62 4.48 1oxhA1 PHE 46 HB2 0.02 0.32 0.15 -0.04 3.15 3.60 1oxhA1 PHE 46 HB3 -0.06 -0.20 0.16 -0.04 3.06 2.92 1oxhA1 PHE 46 HD2 0.12 -0.08 -0.07 -0.04 7.28 7.21 1oxhA1 PHE 46 HE2 0.09 -0.00 0.02 -0.04 7.38 7.45 1oxhA1 PHE 46 HZ -0.02 -0.09 0.03 -0.04 7.32 7.19 1oxhA1 ASP 47 H 0.06 0.05 0.17 -0.55 8.40 8.12 1oxhA1 ASP 47 HA 0.08 0.23 0.81 -0.75 4.63 4.99 1oxhA1 ASP 47 HB2 0.01 -0.04 0.06 -0.04 2.71 2.70 1oxhA1 ASP 47 HB3 0.02 0.02 0.11 -0.04 2.70 2.81 1oxhA1 VAL 48 H -0.06 -0.02 0.02 -0.55 8.24 7.63 1oxhA1 VAL 48 HA -0.13 0.22 0.79 -0.75 4.13 4.26 1oxhA1 VAL 48 HB -0.04 -0.10 0.09 -0.04 2.12 2.02 1oxhA1 VAL 48 HG13 -0.11 0.04 0.01 -0.04 0.97 0.87 1oxhA1 VAL 48 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.77 1oxhA1 HIS 49 H -0.08 0.21 0.12 -0.55 8.41 8.12 1oxhA1 HIS 49 HA -0.41 0.15 0.85 -0.75 4.63 4.47 1oxhA1 HIS 49 HB2 -0.03 0.07 0.01 -0.04 3.26 3.27 1oxhA1 HIS 49 HB3 -0.05 -0.06 0.13 -0.04 3.20 3.18 1oxhA1 HIS 49 HD2 0.05 0.09 -0.22 -0.04 6.97 6.84 1oxhA1 HIS 49 HE1 0.21 0.11 -0.09 -0.04 7.75 7.93 1oxhA1 ASN 50 H -0.11 0.12 0.10 -0.55 8.53 8.09 1oxhA1 ASN 50 HA -0.12 0.25 1.01 -0.75 4.76 5.15 1oxhA1 ASN 50 HB2 -0.05 -0.00 -0.04 -0.04 2.88 2.75 1oxhA1 ASN 50 HB3 -0.04 0.01 -0.06 -0.04 2.79 2.65 1oxhA1 ASN 50 HD21 -0.00 0.29 -0.41 -0.04 7.03 6.86 1oxhA1 ASN 50 HD22 -0.02 0.06 -0.31 -0.04 7.74 7.43 1oxhA1 ALA 51 H -0.07 0.78 0.34 -0.55 8.40 8.90 1oxhA1 ALA 51 HA -0.03 0.03 0.38 -0.75 4.34 3.97 1oxhA1 ALA 51 HB3 -0.05 0.02 -0.05 -0.04 1.41 1.29 1oxhA1 ALA 52 H 0.02 0.64 0.16 -0.55 8.40 8.67 1oxhA1 ALA 52 HA 0.01 0.44 0.93 -0.75 4.34 4.98 1oxhA1 ALA 52 HB3 0.05 -0.04 -0.10 -0.04 1.41 1.27 1oxhA1 GLU 53 H 0.00 0.30 0.00 -0.55 8.60 8.36 1oxhA1 GLU 53 HA 0.02 0.03 0.75 -0.75 4.29 4.33 1oxhA1 GLU 53 HB2 0.01 0.09 -0.05 -0.04 2.09 2.10 1oxhA1 GLU 53 HB3 0.02 0.01 -0.12 -0.04 1.99 1.87 1oxhA1 GLU 53 HG2 0.01 -0.05 -0.11 -0.04 2.34 2.15 1oxhA1 GLU 53 HG3 -0.02 0.09 -0.18 -0.04 2.34 2.19 1oxhA1 ILE 54 H -0.01 0.10 0.06 -0.55 8.25 7.85 1oxhA1 ILE 54 HA 0.01 0.21 0.71 -0.75 4.18 4.36 1oxhA1 ILE 54 HB -0.13 -0.05 0.12 -0.04 1.89 1.79 1oxhA1 ILE 54 HG12 -0.08 0.14 -0.43 -0.04 1.49 1.08 1oxhA1 ILE 54 HG13 -0.11 0.05 -0.25 -0.04 1.21 0.86 1oxhA1 ILE 54 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.74 1oxhA1 ILE 54 HD13 -0.57 0.00 -0.22 -0.04 0.88 0.06 1oxhA1 GLN 55 H 0.03 0.31 -0.00 -0.55 8.47 8.26 1oxhA1 GLN 55 HA 0.05 0.14 0.61 -0.75 4.36 4.41 1oxhA1 GLN 55 HB2 0.02 0.08 0.03 -0.04 2.15 2.24 1oxhA1 GLN 55 HB3 0.03 0.04 0.09 -0.04 2.02 2.13 1oxhA1 GLN 55 HG2 0.02 -0.01 -0.05 -0.04 2.40 2.32 1oxhA1 GLN 55 HG3 0.02 -0.12 -0.29 -0.04 2.39 1.96 1oxhA1 GLN 55 HE21 -0.01 0.07 -0.03 -0.04 6.97 6.97 1oxhA1 GLN 55 HE22 -0.00 -0.12 -0.05 -0.04 7.69 7.48 1oxhA1 ASP 56 H 0.06 0.01 -0.23 -0.55 8.40 7.69 1oxhA1 ASP 56 HA 0.06 0.25 0.71 -0.75 4.63 4.89 1oxhA1 ASP 56 HB2 0.02 0.02 0.12 -0.04 2.71 2.83 1oxhA1 ASP 56 HB3 0.03 0.09 -0.12 -0.04 2.70 2.66 1oxhA1 PHE 57 H 0.20 0.15 -0.20 -0.55 8.34 7.94 1oxhA1 PHE 57 HA -0.09 0.07 0.24 -0.75 4.62 4.09 1oxhA1 PHE 57 HB2 0.05 0.01 0.03 -0.04 3.15 3.20 1oxhA1 PHE 57 HB3 0.11 -0.00 0.07 -0.04 3.06 3.19 1oxhA1 PHE 57 HD2 0.06 -0.01 -0.06 -0.04 7.28 7.23 1oxhA1 PHE 57 HE2 0.13 0.01 -0.11 -0.04 7.38 7.37 1oxhA1 PHE 57 HZ 0.44 0.13 -0.26 -0.04 7.32 7.59 1oxhA1 PRO 58 HA -0.15 0.11 0.59 -0.51 4.44 4.48 1oxhA1 PRO 58 HB2 -0.21 -0.00 0.24 -0.04 2.28 2.27 1oxhA1 PRO 58 HB3 -0.11 0.05 0.16 -0.04 2.02 2.08 1oxhA1 PRO 58 HG2 -0.17 0.07 0.13 -0.04 2.03 2.02 1oxhA1 PRO 58 HG3 -0.11 0.14 0.12 -0.04 2.03 2.14 1oxhA1 PRO 58 HD2 -0.99 0.06 0.14 -0.04 3.68 2.85 1oxhA1 PRO 58 HD3 -0.19 0.07 0.18 -0.04 3.65 3.67 1oxhA1 PHE 59 H -0.03 0.59 -0.15 -0.55 8.34 8.19 1oxhA1 PHE 59 HA 0.01 0.02 0.27 -0.75 4.62 4.17 1oxhA1 PHE 59 HB2 0.23 0.01 0.01 -0.04 3.15 3.35 1oxhA1 PHE 59 HB3 0.08 0.04 0.07 -0.04 3.06 3.20 1oxhA1 PHE 59 HD2 0.26 0.00 -0.18 -0.04 7.28 7.32 1oxhA1 PHE 59 HE2 0.09 -0.02 -0.36 -0.04 7.38 7.04 1oxhA1 PHE 59 HZ 0.13 -0.00 -0.14 -0.04 7.32 7.26 1oxhA1 ASP 60 H 0.07 0.09 -0.22 -0.55 8.40 7.79 1oxhA1 ASP 60 HA -0.00 0.20 0.15 -0.75 4.63 4.22 1oxhA1 ASP 60 HB2 -0.01 0.00 -0.05 -0.04 2.71 2.61 1oxhA1 ASP 60 HB3 0.01 0.06 0.04 -0.04 2.70 2.76 1oxhA1 LYS 61 H -0.21 0.19 -0.40 -0.55 8.42 7.45 1oxhA1 LYS 61 HA -0.32 0.06 0.52 -0.75 4.32 3.83 1oxhA1 LYS 61 HB2 -0.26 -0.06 0.13 -0.04 1.87 1.64 1oxhA1 LYS 61 HB3 -0.62 0.02 0.08 -0.04 1.79 1.24 1oxhA1 LYS 61 HG2 -1.20 0.03 -0.02 -0.04 1.46 0.22 1oxhA1 LYS 61 HG3 -0.37 -0.01 0.08 -0.04 1.46 1.11 1oxhA1 LYS 61 HD2 -0.07 -0.03 0.06 -0.04 1.69 1.60 1oxhA1 LYS 61 HD3 -0.31 0.00 0.02 -0.04 1.68 1.35 1oxhA1 LYS 61 HE2 -0.12 -0.01 0.03 -0.04 2.99 2.85 1oxhA1 LYS 61 HE3 -0.04 -0.02 0.04 -0.04 2.99 2.93 1oxhA1 TYR 62 H -0.49 0.13 -0.09 -0.55 8.29 7.29 1oxhA1 TYR 62 HA -0.28 0.25 0.94 -0.75 4.56 4.72 1oxhA1 TYR 62 HB2 -1.20 -0.05 -0.04 -0.04 3.06 1.73 1oxhA1 TYR 62 HB3 -0.54 -0.01 0.02 -0.04 2.98 2.42 1oxhA1 TYR 62 HD2 -0.19 0.01 -0.03 -0.04 7.15 6.90 1oxhA1 TYR 62 HE2 -0.35 0.01 -0.02 -0.04 6.85 6.45 1oxhA1 PHE 63 H -0.42 0.33 0.15 -0.55 8.34 7.85 1oxhA1 PHE 63 HA -0.11 0.15 0.79 -0.75 4.62 4.70 1oxhA1 PHE 63 HB2 -1.48 0.05 -0.00 -0.04 3.15 1.68 1oxhA1 PHE 63 HB3 -0.43 -0.09 0.07 -0.04 3.06 2.57 1oxhA1 PHE 63 HD2 -0.25 0.04 -0.03 -0.04 7.28 7.00 1oxhA1 PHE 63 HE2 0.08 0.01 -0.09 -0.04 7.38 7.34 1oxhA1 PHE 63 HZ 0.11 -0.04 -0.05 -0.04 7.32 7.29 1oxhA1 VAL 64 H 0.15 0.06 0.16 -0.55 8.24 8.06 1oxhA1 VAL 64 HA 0.15 0.28 0.76 -0.75 4.13 4.56 1oxhA1 VAL 64 HB 0.10 -0.06 0.17 -0.04 2.12 2.29 1oxhA1 VAL 64 HG13 0.06 0.06 -0.16 -0.04 0.97 0.89 1oxhA1 VAL 64 HG23 0.11 -0.05 -0.01 -0.04 0.95 0.96 1oxhA1 LYS 65 H 0.17 0.22 0.12 -0.55 8.42 8.38 1oxhA1 LYS 65 HA 0.28 0.09 0.22 -0.75 4.32 4.16 1oxhA1 LYS 65 HB2 0.12 0.05 0.10 -0.04 1.87 2.10 1oxhA1 LYS 65 HB3 0.10 0.00 0.10 -0.04 1.79 1.95 1oxhA1 LYS 65 HG2 0.06 -0.00 -0.16 -0.04 1.46 1.32 1oxhA1 LYS 65 HG3 0.05 0.01 0.03 -0.04 1.46 1.51 1oxhA1 LYS 65 HD2 0.05 0.02 0.00 -0.04 1.69 1.72 1oxhA1 LYS 65 HD3 0.05 0.01 -0.03 -0.04 1.68 1.66 1oxhA1 LYS 65 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1oxhA1 LYS 65 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1oxhA1 LYS 66 H 0.13 0.08 -0.24 -0.55 8.42 7.84 1oxhA1 LYS 66 HA 0.07 0.11 0.40 -0.75 4.32 4.15 1oxhA1 LYS 66 HB2 0.09 -0.03 0.03 -0.04 1.87 1.92 1oxhA1 LYS 66 HB3 0.04 0.04 -0.05 -0.04 1.79 1.78 1oxhA1 LYS 66 HG2 0.04 0.04 0.02 -0.04 1.46 1.52 1oxhA1 LYS 66 HG3 0.06 -0.05 0.02 -0.04 1.46 1.45 1oxhA1 LYS 66 HD2 0.03 0.02 -0.02 -0.04 1.69 1.67 1oxhA1 LYS 66 HD3 0.03 0.04 -0.01 -0.04 1.68 1.69 1oxhA1 LYS 66 HE2 0.05 0.02 -0.01 -0.04 2.99 3.00 1oxhA1 LYS 66 HE3 0.03 0.05 -0.01 -0.04 2.99 3.02 1oxhA1 ASP 67 H 0.22 0.22 -0.25 -0.55 8.40 8.05 1oxhA1 ASP 67 HA 0.16 -0.00 0.34 -0.75 4.63 4.38 1oxhA1 ASP 67 HB2 0.25 0.18 0.09 -0.04 2.71 3.19 1oxhA1 ASP 67 HB3 0.19 0.00 0.03 -0.04 2.70 2.88 1oxhA1 THR 68 H 0.30 0.34 -0.36 -0.55 8.28 8.01 1oxhA1 THR 68 HA 0.18 0.05 0.54 -0.75 4.39 4.41 1oxhA1 THR 68 HB -0.05 -0.06 0.10 -0.04 4.32 4.27 1oxhA1 THR 68 HG23 -0.18 0.06 0.02 -0.04 1.22 1.08 1oxhA1 ASN 69 H 0.07 0.45 -0.19 -0.55 8.53 8.31 1oxhA1 ASN 69 HA 0.00 0.17 0.92 -0.75 4.76 5.11 1oxhA1 ASN 69 HB2 0.01 0.12 0.12 -0.04 2.88 3.09 1oxhA1 ASN 69 HB3 -0.02 -0.04 0.01 -0.04 2.79 2.70 1oxhA1 ASN 69 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.95 1oxhA1 ASN 69 HD22 0.01 -0.00 -0.00 -0.04 7.74 7.70 1oxhA1 ARG 70 H -0.05 0.18 0.00 -0.55 8.46 8.04 1oxhA1 ARG 70 HA -0.21 0.11 0.65 -0.75 4.34 4.13 1oxhA1 ARG 70 HB2 -0.57 -0.02 0.00 -0.04 1.90 1.28 1oxhA1 ARG 70 HB3 -0.86 -0.00 -0.05 -0.04 1.80 0.85 1oxhA1 ARG 70 HG2 -0.19 0.02 -0.04 -0.04 1.67 1.41 1oxhA1 ARG 70 HG3 -0.11 0.03 -0.12 -0.04 1.67 1.44 1oxhA1 ARG 70 HD2 -0.03 -0.09 -0.15 -0.04 3.22 2.91 1oxhA1 ARG 70 HD3 -0.23 0.04 -0.07 -0.04 3.22 2.91 1oxhA1 PHE 71 H 0.02 0.39 -0.22 -0.55 8.34 7.98 1oxhA1 PHE 71 HA -0.05 0.11 0.79 -0.75 4.62 4.71 1oxhA1 PHE 71 HB2 -0.13 0.16 0.02 -0.04 3.15 3.16 1oxhA1 PHE 71 HB3 -0.15 -0.10 -0.08 -0.04 3.06 2.68 1oxhA1 PHE 71 HD2 -0.10 -0.00 -0.04 -0.04 7.28 7.10 1oxhA1 PHE 71 HE2 -0.01 0.00 -0.08 -0.04 7.38 7.26 1oxhA1 PHE 71 HZ -0.00 0.05 -0.08 -0.04 7.32 7.25 1oxhA1 ASP 72 H 0.11 0.17 0.16 -0.55 8.40 8.29 1oxhA1 ASP 72 HA 0.03 0.21 0.67 -0.75 4.63 4.79 1oxhA1 ASP 72 HB2 0.10 0.15 0.09 -0.04 2.71 3.01 1oxhA1 ASP 72 HB3 0.23 0.03 0.16 -0.04 2.70 3.07 1oxhA1 ASN 73 H -0.08 0.21 0.15 -0.55 8.53 8.26 1oxhA1 ASN 73 HA -0.38 0.12 0.28 -0.75 4.76 4.03 1oxhA1 ASN 73 HB2 -0.24 -0.05 0.13 -0.04 2.88 2.67 1oxhA1 ASN 73 HB3 -0.94 0.01 -0.00 -0.04 2.79 1.82 1oxhA1 ASN 73 HD21 -0.02 0.10 0.04 -0.04 7.03 7.11 1oxhA1 ASN 73 HD22 -0.03 -0.04 0.04 -0.04 7.74 7.67 1oxhA1 TYR 74 H 0.02 0.06 -0.31 -0.55 8.29 7.51 1oxhA1 TYR 74 HA -0.17 0.01 0.22 -0.75 4.56 3.87 1oxhA1 TYR 74 HB2 -0.03 -0.10 -0.05 -0.04 3.06 2.84 1oxhA1 TYR 74 HB3 -0.07 -0.03 -0.00 -0.04 2.98 2.85 1oxhA1 TYR 74 HD2 -0.01 -0.03 -0.07 -0.04 7.15 7.00 1oxhA1 TYR 74 HE2 0.02 0.27 -0.07 -0.04 6.85 7.03 1oxhA1 SER 75 H -0.35 0.26 -0.27 -0.55 8.46 7.55 1oxhA1 SER 75 HA -0.47 0.05 0.44 -0.75 4.49 3.75 1oxhA1 SER 75 HB2 -0.12 0.06 0.11 -0.04 3.95 3.96 1oxhA1 SER 75 HB3 -0.23 0.07 -0.10 -0.04 3.93 3.63 1oxhA1 LEU 76 H -0.27 0.40 -0.13 -0.55 8.37 7.83 1oxhA1 LEU 76 HA -0.36 0.08 0.42 -0.75 4.35 3.74 1oxhA1 LEU 76 HB2 -0.33 -0.01 0.05 -0.04 1.64 1.30 1oxhA1 LEU 76 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 1oxhA1 LEU 76 HG -0.14 0.08 -0.30 -0.04 1.64 1.24 1oxhA1 LEU 76 HD13 0.12 0.01 -0.15 -0.04 0.93 0.87 1oxhA1 LEU 76 HD23 -0.75 0.03 -0.11 -0.04 0.89 0.02 1oxhA1 TYR 77 H -0.27 0.62 -0.22 -0.55 8.29 7.86 1oxhA1 TYR 77 HA 0.16 0.06 0.35 -0.75 4.56 4.37 1oxhA1 TYR 77 HB2 -0.01 0.06 -0.03 -0.04 3.06 3.04 1oxhA1 TYR 77 HB3 0.04 -0.07 -0.09 -0.04 2.98 2.82 1oxhA1 TYR 77 HD2 -0.45 -0.01 -0.12 -0.04 7.15 6.53 1oxhA1 TYR 77 HE2 -0.52 -0.02 -0.00 -0.04 6.85 6.26 1oxhA1 ALA 78 H 0.04 0.31 -0.25 -0.55 8.40 7.96 1oxhA1 ALA 78 HA 0.12 0.02 0.29 -0.75 4.34 4.02 1oxhA1 ALA 78 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.37 1oxhA1 LEU 79 H 0.05 0.59 -0.19 -0.55 8.37 8.28 1oxhA1 LEU 79 HA 0.10 0.04 0.32 -0.75 4.35 4.06 1oxhA1 LEU 79 HB2 0.14 0.05 0.09 -0.04 1.64 1.89 1oxhA1 LEU 79 HB3 0.14 0.02 -0.06 -0.04 1.64 1.69 1oxhA1 LEU 79 HG -0.15 0.02 -0.05 -0.04 1.64 1.42 1oxhA1 LEU 79 HD13 -0.70 -0.02 -0.18 -0.04 0.93 -0.02 1oxhA1 LEU 79 HD23 -0.08 -0.01 -0.23 -0.04 0.89 0.53 1oxhA1 TYR 80 H 0.53 0.55 -0.17 -0.55 8.29 8.64 1oxhA1 TYR 80 HA 0.14 0.05 0.42 -0.75 4.56 4.41 1oxhA1 TYR 80 HB2 0.55 0.02 0.07 -0.04 3.06 3.66 1oxhA1 TYR 80 HB3 0.47 0.03 0.12 -0.04 2.98 3.57 1oxhA1 TYR 80 HD2 0.16 -0.02 -0.13 -0.04 7.15 7.12 1oxhA1 TYR 80 HE2 -0.03 0.16 0.07 -0.04 6.85 7.01 1oxhA1 ALA 81 H 0.35 0.59 -0.22 -0.55 8.40 8.57 1oxhA1 ALA 81 HA 0.06 -0.03 0.16 -0.75 4.34 3.77 1oxhA1 ALA 81 HB3 0.15 0.02 -0.24 -0.04 1.41 1.29 1oxhA1 ALA 82 H 0.09 0.51 -0.40 -0.55 8.40 8.05 1oxhA1 ALA 82 HA -0.04 0.01 0.47 -0.75 4.34 4.02 1oxhA1 ALA 82 HB3 0.09 0.02 -0.02 -0.04 1.41 1.46 1oxhA1 GLN 83 H -0.02 0.61 -0.10 -0.55 8.47 8.41 1oxhA1 GLN 83 HA 0.08 0.05 0.49 -0.75 4.36 4.23 1oxhA1 GLN 83 HB2 -0.33 0.05 0.10 -0.04 2.15 1.93 1oxhA1 GLN 83 HB3 -0.74 0.06 0.13 -0.04 2.02 1.42 1oxhA1 GLN 83 HG2 -1.46 0.01 -0.03 -0.04 2.40 0.88 1oxhA1 GLN 83 HG3 -0.48 -0.03 -0.13 -0.04 2.39 1.71 1oxhA1 GLN 83 HE21 0.13 0.03 0.01 -0.04 6.97 7.10 1oxhA1 GLN 83 HE22 -0.05 -0.07 0.04 -0.04 7.69 7.57 1oxhA1 GLU 84 H -0.24 0.61 -0.07 -0.55 8.60 8.35 1oxhA1 GLU 84 HA -0.11 0.03 0.45 -0.75 4.29 3.91 1oxhA1 GLU 84 HB2 -0.17 -0.00 0.14 -0.04 2.09 2.02 1oxhA1 GLU 84 HB3 -0.14 -0.01 0.11 -0.04 1.99 1.90 1oxhA1 GLU 84 HG2 -0.59 0.09 0.08 -0.04 2.34 1.88 1oxhA1 GLU 84 HG3 -0.58 -0.01 0.05 -0.04 2.34 1.75 1oxhA1 ALA 85 H -0.09 0.34 -0.53 -0.55 8.40 7.57 1oxhA1 ALA 85 HA -0.05 0.06 0.04 -0.75 4.34 3.63 1oxhA1 ALA 85 HB3 -0.04 0.03 -0.17 -0.04 1.41 1.20 1oxhA1 VAL 86 H -0.17 0.50 -0.23 -0.55 8.24 7.80 1oxhA1 VAL 86 HA -0.16 -0.00 0.38 -0.75 4.13 3.60 1oxhA1 VAL 86 HB -0.16 0.10 0.17 -0.04 2.12 2.19 1oxhA1 VAL 86 HG13 -0.08 -0.02 -0.09 -0.04 0.97 0.74 1oxhA1 VAL 86 HG23 -0.67 0.03 -0.02 -0.04 0.95 0.25 1oxhA1 ASN 87 H -0.07 0.57 -0.12 -0.55 8.53 8.35 1oxhA1 ASN 87 HA -0.04 0.03 0.41 -0.75 4.76 4.41 1oxhA1 ASN 87 HB2 -0.03 0.07 0.17 -0.04 2.88 3.05 1oxhA1 ASN 87 HB3 -0.01 -0.04 0.04 -0.04 2.79 2.74 1oxhA1 ASN 87 HD21 0.10 -0.03 -0.05 -0.04 7.03 7.00 1oxhA1 ASN 87 HD22 0.06 -0.04 -0.02 -0.04 7.74 7.70 1oxhA1 HIS 88 H 0.01 0.56 -0.11 -0.55 8.41 8.33 1oxhA1 HIS 88 HA -0.12 -0.02 0.45 -0.75 4.63 4.19 1oxhA1 HIS 88 HB2 -0.20 0.08 0.24 -0.04 3.26 3.34 1oxhA1 HIS 88 HB3 -0.21 0.01 0.25 -0.04 3.20 3.20 1oxhA1 HIS 88 HD2 -0.15 -0.02 0.13 -0.04 6.97 6.89 1oxhA1 HIS 88 HE1 -0.29 0.00 -0.02 -0.04 7.75 7.40 1oxhA1 ALA 89 H -0.09 0.33 -0.35 -0.55 8.40 7.75 1oxhA1 ALA 89 HA -0.22 0.39 0.67 -0.75 4.34 4.43 1oxhA1 ALA 89 HB3 -0.11 -0.07 -0.08 -0.04 1.41 1.11 1oxhA1 ASN 90 H -0.10 0.38 -0.47 -0.55 8.53 7.79 1oxhA1 ASN 90 HA -0.07 -0.01 0.30 -0.75 4.76 4.23 1oxhA1 ASN 90 HB2 -0.10 0.13 -0.02 -0.04 2.88 2.84 1oxhA1 ASN 90 HB3 -0.07 -0.08 0.22 -0.04 2.79 2.81 1oxhA1 ASN 90 HD21 -0.08 -0.07 0.02 -0.04 7.03 6.85 1oxhA1 ASN 90 HD22 -0.11 0.03 -0.07 -0.04 7.74 7.54 1oxhA1 LEU 91 H -0.09 0.45 -0.13 -0.55 8.37 8.05 1oxhA1 LEU 91 HA -0.10 0.12 0.55 -0.75 4.35 4.17 1oxhA1 LEU 91 HB2 -0.12 0.05 -0.11 -0.04 1.64 1.42 1oxhA1 LEU 91 HB3 -0.14 -0.05 0.04 -0.04 1.64 1.45 1oxhA1 LEU 91 HG -0.21 -0.05 -0.41 -0.04 1.64 0.92 1oxhA1 LEU 91 HD13 -0.13 0.01 -0.12 -0.04 0.93 0.65 1oxhA1 LEU 91 HD23 -0.30 -0.02 -0.14 -0.04 0.89 0.39 1oxhA1 ASP 92 H -0.08 0.28 0.02 -0.55 8.40 8.07 1oxhA1 ASP 92 HA -0.03 0.11 0.75 -0.75 4.63 4.71 1oxhA1 ASP 92 HB2 -0.04 0.11 -0.04 -0.04 2.71 2.70 1oxhA1 ASP 92 HB3 -0.05 0.08 0.16 -0.04 2.70 2.85 1oxhA1 VAL 93 H -0.01 0.29 0.02 -0.55 8.24 7.98 1oxhA1 VAL 93 HA -0.13 0.07 0.39 -0.75 4.13 3.71 1oxhA1 VAL 93 HB 0.10 -0.05 0.10 -0.04 2.12 2.22 1oxhA1 VAL 93 HG13 0.17 0.04 -0.17 -0.04 0.97 0.97 1oxhA1 VAL 93 HG23 0.15 0.01 -0.03 -0.04 0.95 1.04 1oxhA1 GLU 94 H 0.01 0.02 -0.27 -0.55 8.60 7.81 1oxhA1 GLU 94 HA 0.02 0.11 0.40 -0.75 4.29 4.07 1oxhA1 GLU 94 HB2 0.01 -0.07 0.07 -0.04 2.09 2.06 1oxhA1 GLU 94 HB3 0.00 0.05 -0.06 -0.04 1.99 1.94 1oxhA1 GLU 94 HG2 0.01 -0.01 0.01 -0.04 2.34 2.30 1oxhA1 GLU 94 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1oxhA1 ALA 95 H -0.02 0.20 -0.32 -0.55 8.40 7.71 1oxhA1 ALA 95 HA -0.00 0.12 0.48 -0.75 4.34 4.19 1oxhA1 ALA 95 HB3 -0.02 0.01 0.08 -0.04 1.41 1.43 1oxhA1 LEU 96 H -0.02 0.28 -0.44 -0.55 8.37 7.65 1oxhA1 LEU 96 HA 0.01 0.09 0.55 -0.75 4.35 4.24 1oxhA1 LEU 96 HB2 -0.08 0.12 -0.08 -0.04 1.64 1.56 1oxhA1 LEU 96 HB3 -0.12 -0.03 -0.16 -0.04 1.64 1.29 1oxhA1 LEU 96 HG -0.15 0.14 -0.04 -0.04 1.64 1.54 1oxhA1 LEU 96 HD13 -0.72 -0.01 -0.12 -0.04 0.93 0.04 1oxhA1 LEU 96 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 1oxhA1 ASN 97 H 0.01 0.15 0.10 -0.55 8.53 8.25 1oxhA1 ASN 97 HA 0.03 0.14 0.78 -0.75 4.76 4.96 1oxhA1 ASN 97 HB2 0.02 0.10 0.15 -0.04 2.88 3.11 1oxhA1 ASN 97 HB3 0.01 -0.03 0.21 -0.04 2.79 2.93 1oxhA1 ASN 97 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 1oxhA1 ASN 97 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 1oxhA1 ARG 98 H 0.06 0.33 0.10 -0.55 8.46 8.39 1oxhA1 ARG 98 HA 0.22 0.09 0.31 -0.75 4.34 4.20 1oxhA1 ARG 98 HB2 0.07 -0.07 0.13 -0.04 1.90 1.99 1oxhA1 ARG 98 HB3 0.11 0.05 0.21 -0.04 1.80 2.13 1oxhA1 ARG 98 HG2 0.18 0.23 0.15 -0.04 1.67 2.19 1oxhA1 ARG 98 HG3 0.11 0.05 0.05 -0.04 1.67 1.84 1oxhA1 ARG 98 HD2 0.06 0.07 0.09 -0.04 3.22 3.39 1oxhA1 ARG 98 HD3 0.06 -0.11 0.08 -0.04 3.22 3.21 1oxhA1 ASP 99 H 0.05 0.05 -0.37 -0.55 8.40 7.59 1oxhA1 ASP 99 HA 0.04 0.20 0.52 -0.75 4.63 4.64 1oxhA1 ASP 99 HB2 0.03 -0.03 -0.00 -0.04 2.71 2.67 1oxhA1 ASP 99 HB3 0.03 0.06 0.04 -0.04 2.70 2.79 1oxhA1 ARG 100 H 0.06 0.41 -0.22 -0.55 8.46 8.16 1oxhA1 ARG 100 HA 0.05 0.27 0.82 -0.75 4.34 4.72 1oxhA1 ARG 100 HB2 -0.01 0.07 0.12 -0.04 1.90 2.05 1oxhA1 ARG 100 HB3 -0.00 -0.17 0.21 -0.04 1.80 1.80 1oxhA1 ARG 100 HG2 0.03 -0.11 -0.17 -0.04 1.67 1.37 1oxhA1 ARG 100 HG3 0.01 -0.01 0.01 -0.04 1.67 1.63 1oxhA1 ARG 100 HD2 0.03 0.15 -0.05 -0.04 3.22 3.32 1oxhA1 ARG 100 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 1oxhA1 PHE 101 H 0.16 0.23 -0.40 -0.55 8.34 7.78 1oxhA1 PHE 101 HA -0.05 0.21 0.91 -0.75 4.62 4.94 1oxhA1 PHE 101 HB2 -0.04 0.01 -0.06 -0.04 3.15 3.01 1oxhA1 PHE 101 HB3 -0.01 0.03 0.21 -0.04 3.06 3.25 1oxhA1 PHE 101 HD2 -0.01 0.09 -0.10 -0.04 7.28 7.21 1oxhA1 PHE 101 HE2 -0.00 0.07 -0.15 -0.04 7.38 7.26 1oxhA1 PHE 101 HZ -0.16 -0.04 -0.13 -0.04 7.32 6.95 1oxhA1 GLY 102 H 0.13 0.56 0.35 -0.55 8.43 8.93 1oxhA1 GLY 102 HA2 -0.19 0.29 0.80 -0.51 4.01 4.40 1oxhA1 GLY 102 HA3 -0.05 -0.07 0.24 -0.51 4.01 3.62 1oxhA1 VAL 103 H -0.10 0.79 0.27 -0.55 8.24 8.65 1oxhA1 VAL 103 HA -0.06 0.29 0.97 -0.75 4.13 4.58 1oxhA1 VAL 103 HB -0.08 0.04 0.15 -0.04 2.12 2.18 1oxhA1 VAL 103 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 1oxhA1 VAL 103 HG23 -0.19 -0.01 -0.28 -0.04 0.95 0.43 1oxhA1 ILE 104 H -0.00 0.62 0.29 -0.55 8.25 8.61 1oxhA1 ILE 104 HA 0.00 0.39 0.85 -0.75 4.18 4.66 1oxhA1 ILE 104 HB 0.01 -0.06 0.12 -0.04 1.89 1.92 1oxhA1 ILE 104 HG12 -0.00 0.02 -0.06 -0.04 1.49 1.40 1oxhA1 ILE 104 HG13 -0.00 -0.02 -0.48 -0.04 1.21 0.67 1oxhA1 ILE 104 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 1oxhA1 ILE 104 HD13 0.01 -0.00 -0.17 -0.04 0.88 0.67 1oxhA1 VAL 105 H 0.02 0.39 0.15 -0.55 8.24 8.25 1oxhA1 VAL 105 HA 0.04 0.20 0.94 -0.75 4.13 4.56 1oxhA1 VAL 105 HB 0.04 -0.10 0.03 -0.04 2.12 2.05 1oxhA1 VAL 105 HG13 0.05 -0.00 -0.24 -0.04 0.97 0.74 1oxhA1 VAL 105 HG23 0.02 0.03 -0.31 -0.04 0.95 0.66 1oxhA1 ALA 106 H 0.04 0.73 0.38 -0.55 8.40 9.01 1oxhA1 ALA 106 HA 0.04 -0.02 0.70 -0.75 4.34 4.31 1oxhA1 ALA 106 HB3 0.03 -0.02 0.03 -0.04 1.41 1.41 1oxhA1 SER 107 H 0.05 0.43 0.32 -0.55 8.46 8.71 1oxhA1 SER 107 HA 0.07 0.04 0.45 -0.75 4.49 4.30 1oxhA1 SER 107 HB2 0.21 0.21 0.10 -0.04 3.95 4.42 1oxhA1 SER 107 HB3 0.07 0.10 0.14 -0.04 3.93 4.20 1oxhA1 GLY 108 H 0.03 0.05 0.29 -0.55 8.43 8.25 1oxhA1 GLY 108 HA2 0.00 0.06 0.74 -0.51 4.01 4.30 1oxhA1 GLY 108 HA3 0.01 -0.06 0.47 -0.51 4.01 3.92 1oxhA1 ILE 109 H -0.02 -0.11 0.16 -0.55 8.25 7.73 1oxhA1 ILE 109 HA -0.03 0.31 0.75 -0.75 4.18 4.46 1oxhA1 ILE 109 HB -0.01 -0.01 -0.03 -0.04 1.89 1.79 1oxhA1 ILE 109 HG12 0.03 -0.00 -0.31 -0.04 1.49 1.17 1oxhA1 ILE 109 HG13 0.04 -0.12 0.08 -0.04 1.21 1.17 1oxhA1 ILE 109 HG23 0.03 0.03 0.05 -0.04 0.93 0.99 1oxhA1 ILE 109 HD13 0.12 0.03 0.01 -0.04 0.88 0.99 1oxhA1 GLY 110 H -0.17 -0.13 0.13 -0.55 8.43 7.72 1oxhA1 GLY 110 HA2 -1.11 0.06 0.30 -0.51 4.01 2.76 1oxhA1 GLY 110 HA3 -0.51 0.22 0.32 -0.51 4.01 3.53 1oxhA1 GLY 111 H -0.57 0.86 0.24 -0.55 8.43 8.41 1oxhA1 GLY 111 HA2 -0.09 -0.07 0.67 -0.51 4.01 4.01 1oxhA1 GLY 111 HA3 -0.03 0.16 0.54 -0.51 4.01 4.17 1oxhA1 ILE 112 H -0.09 0.40 -0.07 -0.55 8.25 7.94 1oxhA1 ILE 112 HA -0.05 0.11 0.31 -0.75 4.18 3.80 1oxhA1 ILE 112 HB -0.00 0.15 0.01 -0.04 1.89 2.00 1oxhA1 ILE 112 HG12 0.21 -0.00 -0.00 -0.04 1.49 1.66 1oxhA1 ILE 112 HG13 0.12 -0.08 -0.05 -0.04 1.21 1.17 1oxhA1 ILE 112 HG23 0.04 0.01 -0.01 -0.04 0.93 0.93 1oxhA1 ILE 112 HD13 -0.01 0.02 0.05 -0.04 0.88 0.91 1oxhA1 LYS 113 H -0.00 0.13 -0.05 -0.55 8.42 7.94 1oxhA1 LYS 113 HA -0.00 0.05 0.56 -0.75 4.32 4.17 1oxhA1 LYS 113 HB2 0.01 0.04 0.12 -0.04 1.87 2.01 1oxhA1 LYS 113 HB3 0.01 -0.05 0.08 -0.04 1.79 1.77 1oxhA1 LYS 113 HG2 -0.00 0.04 -0.16 -0.04 1.46 1.30 1oxhA1 LYS 113 HG3 0.00 -0.02 0.08 -0.04 1.46 1.48 1oxhA1 LYS 113 HD2 0.02 0.02 0.02 -0.04 1.69 1.72 1oxhA1 LYS 113 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1oxhA1 LYS 113 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1oxhA1 LYS 113 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1oxhA1 GLU 114 H -0.01 0.08 -0.24 -0.55 8.60 7.90 1oxhA1 GLU 114 HA -0.01 0.10 0.43 -0.75 4.29 4.05 1oxhA1 GLU 114 HB2 0.02 -0.05 0.05 -0.04 2.09 2.07 1oxhA1 GLU 114 HB3 -0.00 0.14 0.11 -0.04 1.99 2.19 1oxhA1 GLU 114 HG2 0.01 0.10 -0.03 -0.04 2.34 2.38 1oxhA1 GLU 114 HG3 -0.01 -0.03 -0.19 -0.04 2.34 2.07 1oxhA1 ILE 115 H -0.05 0.35 -0.11 -0.55 8.25 7.89 1oxhA1 ILE 115 HA -0.06 0.05 0.33 -0.75 4.18 3.75 1oxhA1 ILE 115 HB -0.09 -0.00 0.18 -0.04 1.89 1.94 1oxhA1 ILE 115 HG12 -0.06 0.01 -0.02 -0.04 1.49 1.38 1oxhA1 ILE 115 HG13 -0.05 0.03 0.02 -0.04 1.21 1.16 1oxhA1 ILE 115 HG23 -0.14 0.01 -0.13 -0.04 0.93 0.63 1oxhA1 ILE 115 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 1oxhA1 GLU 116 H -0.10 0.52 -0.03 -0.55 8.60 8.45 1oxhA1 GLU 116 HA -0.18 0.01 0.37 -0.75 4.29 3.74 1oxhA1 GLU 116 HB2 -0.11 -0.04 0.16 -0.04 2.09 2.05 1oxhA1 GLU 116 HB3 -0.05 0.10 0.22 -0.04 1.99 2.23 1oxhA1 GLU 116 HG2 -0.04 0.08 -0.18 -0.04 2.34 2.16 1oxhA1 GLU 116 HG3 -0.08 0.01 0.05 -0.04 2.34 2.28 1oxhA1 ASP 117 H -0.04 0.54 -0.11 -0.55 8.40 8.25 1oxhA1 ASP 117 HA -0.02 0.01 0.49 -0.75 4.63 4.35 1oxhA1 ASP 117 HB2 -0.02 0.08 0.16 -0.04 2.71 2.89 1oxhA1 ASP 117 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.69 1oxhA1 GLN 118 H -0.03 0.63 -0.04 -0.55 8.47 8.48 1oxhA1 GLN 118 HA -0.01 0.06 0.57 -0.75 4.36 4.22 1oxhA1 GLN 118 HB2 -0.03 0.10 0.12 -0.04 2.15 2.29 1oxhA1 GLN 118 HB3 -0.02 -0.05 0.06 -0.04 2.02 1.97 1oxhA1 GLN 118 HG2 -0.02 0.12 0.09 -0.04 2.40 2.55 1oxhA1 GLN 118 HG3 -0.02 -0.07 0.04 -0.04 2.39 2.30 1oxhA1 GLN 118 HE21 -0.01 0.06 -0.01 -0.04 6.97 6.97 1oxhA1 GLN 118 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1oxhA1 VAL 119 H -0.06 0.59 -0.06 -0.55 8.24 8.17 1oxhA1 VAL 119 HA -0.03 0.03 0.54 -0.75 4.13 3.92 1oxhA1 VAL 119 HB -0.10 0.12 0.17 -0.04 2.12 2.27 1oxhA1 VAL 119 HG13 -0.08 -0.01 -0.09 -0.04 0.97 0.75 1oxhA1 VAL 119 HG23 -0.10 0.02 0.00 -0.04 0.95 0.83 1oxhA1 LEU 120 H -0.03 0.45 -0.14 -0.55 8.37 8.10 1oxhA1 LEU 120 HA 0.00 0.02 0.32 -0.75 4.35 3.94 1oxhA1 LEU 120 HB2 -0.01 0.10 0.19 -0.04 1.64 1.89 1oxhA1 LEU 120 HB3 0.02 -0.01 0.01 -0.04 1.64 1.62 1oxhA1 LEU 120 HG -0.05 0.03 0.10 -0.04 1.64 1.68 1oxhA1 LEU 120 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1oxhA1 LEU 120 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.79 1oxhA1 ARG 121 H 0.00 0.51 0.01 -0.55 8.46 8.44 1oxhA1 ARG 121 HA 0.02 0.02 0.53 -0.75 4.34 4.16 1oxhA1 ARG 121 HB2 0.00 -0.00 0.13 -0.04 1.90 1.99 1oxhA1 ARG 121 HB3 -0.00 0.02 0.16 -0.04 1.80 1.94 1oxhA1 ARG 121 HG2 -0.00 0.02 -0.44 -0.04 1.67 1.21 1oxhA1 ARG 121 HG3 0.00 -0.03 -0.00 -0.04 1.67 1.59 1oxhA1 ARG 121 HD2 -0.01 -0.12 0.03 -0.04 3.22 3.08 1oxhA1 ARG 121 HD3 -0.01 0.39 0.02 -0.04 3.22 3.59 1oxhA1 LEU 122 H 0.01 0.43 -0.47 -0.55 8.37 7.80 1oxhA1 LEU 122 HA 0.00 0.05 0.45 -0.75 4.35 4.10 1oxhA1 LEU 122 HB2 -0.00 0.04 0.13 -0.04 1.64 1.77 1oxhA1 LEU 122 HB3 0.02 0.24 0.23 -0.04 1.64 2.08 1oxhA1 LEU 122 HG 0.02 0.01 -0.25 -0.04 1.64 1.37 1oxhA1 LEU 122 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.76 1oxhA1 LEU 122 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.83 1oxhA1 HIS 123 H 0.12 0.46 -0.00 -0.55 8.41 8.44 1oxhA1 HIS 123 HA -0.01 0.01 0.37 -0.75 4.63 4.25 1oxhA1 HIS 123 HB2 -0.02 -0.06 0.11 -0.04 3.26 3.25 1oxhA1 HIS 123 HB3 -0.02 0.08 0.18 -0.04 3.20 3.40 1oxhA1 HIS 123 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 1oxhA1 HIS 123 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.63 1oxhA1 GLU 124 H 0.04 0.24 -0.42 -0.55 8.60 7.91 1oxhA1 GLU 124 HA -0.23 0.11 0.52 -0.75 4.29 3.94 1oxhA1 GLU 124 HB2 0.08 -0.06 0.01 -0.04 2.09 2.08 1oxhA1 GLU 124 HB3 0.05 0.12 0.11 -0.04 1.99 2.24 1oxhA1 GLU 124 HG2 -0.01 0.05 -0.26 -0.04 2.34 2.08 1oxhA1 GLU 124 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 1oxhA1 LYS 125 H -0.02 0.31 -0.05 -0.55 8.42 8.11 1oxhA1 LYS 125 HA -0.03 0.18 0.99 -0.75 4.32 4.70 1oxhA1 LYS 125 HB2 -0.01 0.13 0.06 -0.04 1.87 2.01 1oxhA1 LYS 125 HB3 -0.01 -0.06 0.13 -0.04 1.79 1.80 1oxhA1 LYS 125 HG2 -0.02 0.11 -0.25 -0.04 1.46 1.26 1oxhA1 LYS 125 HG3 -0.01 -0.06 -0.15 -0.04 1.46 1.21 1oxhA1 LYS 125 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1oxhA1 LYS 125 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1oxhA1 LYS 125 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.89 1oxhA1 LYS 125 HE3 -0.00 0.08 -0.01 -0.04 2.99 3.02 1oxhA1 GLY 126 H -0.03 0.37 0.05 -0.55 8.43 8.27 1oxhA1 GLY 126 HA2 -0.02 0.09 0.38 -0.51 4.01 3.95 1oxhA1 GLY 126 HA3 -0.02 0.08 0.55 -0.51 4.01 4.11 1oxhA1 PRO 127 HA -0.01 0.05 0.37 -0.51 4.44 4.34 1oxhA1 PRO 127 HB2 -0.01 0.05 0.01 -0.04 2.28 2.30 1oxhA1 PRO 127 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 1oxhA1 PRO 127 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 1oxhA1 PRO 127 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1oxhA1 PRO 127 HD2 -0.01 0.14 0.22 -0.04 3.68 3.99 1oxhA1 PRO 127 HD3 -0.01 0.16 0.21 -0.04 3.65 3.97 1oxhA1 LYS 128 H -0.01 0.18 -0.20 -0.55 8.42 7.83 1oxhA1 LYS 128 HA -0.01 0.10 0.47 -0.75 4.32 4.13 1oxhA1 LYS 128 HB2 -0.01 0.05 0.04 -0.04 1.87 1.91 1oxhA1 LYS 128 HB3 -0.01 0.01 0.13 -0.04 1.79 1.89 1oxhA1 LYS 128 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 1oxhA1 LYS 128 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1oxhA1 LYS 128 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1oxhA1 LYS 128 HD3 -0.01 0.00 0.02 -0.04 1.68 1.66 1oxhA1 LYS 128 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1oxhA1 LYS 128 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 1oxhA1 ARG 129 H -0.01 0.16 -0.67 -0.55 8.46 7.39 1oxhA1 ARG 129 HA -0.01 0.11 0.49 -0.75 4.34 4.18 1oxhA1 ARG 129 HB2 -0.01 0.19 -0.16 -0.04 1.90 1.88 1oxhA1 ARG 129 HB3 -0.01 -0.03 -0.17 -0.04 1.80 1.55 1oxhA1 ARG 129 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.65 1oxhA1 ARG 129 HG3 -0.01 -0.07 -0.01 -0.04 1.67 1.55 1oxhA1 ARG 129 HD2 -0.01 0.06 -0.25 -0.04 3.22 2.98 1oxhA1 ARG 129 HD3 -0.01 0.01 -0.09 -0.04 3.22 3.09 1oxhA1 VAL 130 H -0.01 0.14 -0.13 -0.55 8.24 7.69 1oxhA1 VAL 130 HA -0.01 -0.02 0.56 -0.75 4.13 3.90 1oxhA1 VAL 130 HB -0.01 0.11 0.09 -0.04 2.12 2.27 1oxhA1 VAL 130 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1oxhA1 VAL 130 HG23 -0.01 0.00 0.02 -0.04 0.95 0.93 1oxhA1 LYS 131 H -0.01 0.04 0.13 -0.55 8.42 8.02 1oxhA1 LYS 131 HA -0.01 0.23 0.48 -0.75 4.32 4.26 1oxhA1 LYS 131 HB2 -0.01 -0.10 0.10 -0.04 1.87 1.82 1oxhA1 LYS 131 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.73 1oxhA1 LYS 131 HG2 -0.01 0.08 0.03 -0.04 1.46 1.52 1oxhA1 LYS 131 HG3 -0.01 0.05 0.08 -0.04 1.46 1.54 1oxhA1 LYS 131 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.59 1oxhA1 LYS 131 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1oxhA1 LYS 131 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1oxhA1 LYS 131 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1oxhA1 PRO 132 HA -0.01 0.10 0.37 -0.51 4.44 4.39 1oxhA1 PRO 132 HB2 -0.02 -0.01 0.03 -0.04 2.28 2.24 1oxhA1 PRO 132 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1oxhA1 PRO 132 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1oxhA1 PRO 132 HG3 -0.01 0.12 0.11 -0.04 2.03 2.20 1oxhA1 PRO 132 HD2 -0.02 0.05 0.18 -0.04 3.68 3.86 1oxhA1 PRO 132 HD3 -0.01 0.28 0.25 -0.04 3.65 4.13 1oxhA1 MET 133 H -0.02 0.12 -0.28 -0.55 8.47 7.74 1oxhA1 MET 133 HA -0.02 0.23 0.84 -0.75 4.52 4.81 1oxhA1 MET 133 HB2 -0.05 0.06 0.03 -0.04 2.15 2.15 1oxhA1 MET 133 HB3 -0.05 -0.00 0.12 -0.04 2.03 2.05 1oxhA1 MET 133 HG2 -0.04 -0.04 -0.09 -0.04 2.63 2.42 1oxhA1 MET 133 HG3 -0.07 0.05 -0.02 -0.04 2.56 2.48 1oxhA1 MET 133 HE3 -0.05 0.00 -0.02 -0.04 2.10 1.99 1oxhA1 THR 134 H -0.01 0.57 -0.30 -0.55 8.28 7.99 1oxhA1 THR 134 HA -0.01 -0.00 0.26 -0.75 4.39 3.89 1oxhA1 THR 134 HB -0.01 0.01 0.09 -0.04 4.32 4.37 1oxhA1 THR 134 HG23 -0.02 -0.02 -0.16 -0.04 1.22 0.99 1oxhA1 LEU 135 H -0.01 0.22 -0.11 -0.55 8.37 7.93 1oxhA1 LEU 135 HA -0.00 -0.04 0.53 -0.75 4.35 4.09 1oxhA1 LEU 135 HB2 -0.00 0.12 0.07 -0.04 1.64 1.79 1oxhA1 LEU 135 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 1oxhA1 LEU 135 HG -0.01 0.02 0.03 -0.04 1.64 1.64 1oxhA1 LEU 135 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.90 1oxhA1 LEU 135 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1oxhA1 PRO 136 HA 0.03 0.02 0.57 -0.51 4.44 4.54 1oxhA1 PRO 136 HB2 -0.02 0.12 0.01 -0.04 2.28 2.36 1oxhA1 PRO 136 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1oxhA1 PRO 136 HG2 -0.02 0.09 0.07 -0.04 2.03 2.14 1oxhA1 PRO 136 HG3 -0.00 0.03 0.05 -0.04 2.03 2.06 1oxhA1 PRO 136 HD2 -0.01 0.02 -0.42 -0.04 3.68 3.23 1oxhA1 PRO 136 HD3 -0.00 0.07 0.05 -0.04 3.65 3.72 1oxhA1 LYS 137 H 0.02 0.53 -0.32 -0.55 8.42 8.09 1oxhA1 LYS 137 HA 0.08 0.10 0.68 -0.75 4.32 4.43 1oxhA1 LYS 137 HB2 0.02 0.10 0.04 -0.04 1.87 1.99 1oxhA1 LYS 137 HB3 0.05 -0.25 -0.03 -0.04 1.79 1.52 1oxhA1 LYS 137 HG2 -0.05 0.14 -0.06 -0.04 1.46 1.45 1oxhA1 LYS 137 HG3 -0.03 0.18 -0.06 -0.04 1.46 1.51 1oxhA1 LYS 137 HD2 -0.00 -0.24 -0.55 -0.04 1.69 0.85 1oxhA1 LYS 137 HD3 -0.08 0.17 -0.42 -0.04 1.68 1.31 1oxhA1 LYS 137 HE2 -0.03 -0.02 -0.15 -0.04 2.99 2.75 1oxhA1 LYS 137 HE3 -0.01 -0.08 -0.18 -0.04 2.99 2.68 1oxhA1 ALA 138 H 0.04 0.33 -0.01 -0.55 8.40 8.22 1oxhA1 ALA 138 HA 0.04 -0.07 0.70 -0.75 4.34 4.25 1oxhA1 ALA 138 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 1oxhA1 LEU 139 H 0.03 0.50 0.16 -0.55 8.37 8.51 1oxhA1 LEU 139 HA -0.03 0.09 0.43 -0.75 4.35 4.09 1oxhA1 LEU 139 HB2 0.04 0.07 0.14 -0.04 1.64 1.85 1oxhA1 LEU 139 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 1oxhA1 LEU 139 HG 0.01 0.05 0.19 -0.04 1.64 1.84 1oxhA1 LEU 139 HD13 0.01 0.01 -0.04 -0.04 0.93 0.88 1oxhA1 LEU 139 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87 1oxhA1 PRO 140 HA -0.14 -0.04 0.33 -0.51 4.44 4.08 1oxhA1 PRO 140 HB2 -0.00 0.08 -0.02 -0.04 2.28 2.29 1oxhA1 PRO 140 HB3 -0.05 -0.03 -0.02 -0.04 2.02 1.88 1oxhA1 PRO 140 HG2 -0.04 0.10 0.00 -0.04 2.03 2.05 1oxhA1 PRO 140 HG3 -0.12 0.04 -0.14 -0.04 2.03 1.77 1oxhA1 PRO 140 HD2 -0.02 0.14 0.17 -0.04 3.68 3.93 1oxhA1 PRO 140 HD3 -0.06 0.16 0.22 -0.04 3.65 3.93 1oxhA1 ASN 141 H 0.06 0.12 -0.42 -0.55 8.53 7.74 1oxhA1 ASN 141 HA 0.08 0.13 0.56 -0.75 4.76 4.77 1oxhA1 ASN 141 HB2 0.04 0.04 0.03 -0.04 2.88 2.95 1oxhA1 ASN 141 HB3 0.03 0.01 0.02 -0.04 2.79 2.81 1oxhA1 ASN 141 HD21 0.03 0.05 -0.14 -0.04 7.03 6.93 1oxhA1 ASN 141 HD22 0.03 0.01 -0.19 -0.04 7.74 7.55 1oxhA1 MET 142 H 0.16 0.48 -0.20 -0.55 8.47 8.37 1oxhA1 MET 142 HA 0.07 0.06 0.26 -0.75 4.52 4.15 1oxhA1 MET 142 HB2 0.19 0.03 -0.01 -0.04 2.15 2.32 1oxhA1 MET 142 HB3 0.09 0.10 0.08 -0.04 2.03 2.26 1oxhA1 MET 142 HG2 0.09 -0.15 0.03 -0.04 2.63 2.55 1oxhA1 MET 142 HG3 0.08 0.16 0.06 -0.04 2.56 2.82 1oxhA1 MET 142 HE3 0.03 -0.01 -0.06 -0.04 2.10 2.01 1oxhA1 ALA 143 H 0.16 0.17 -0.29 -0.55 8.40 7.89 1oxhA1 ALA 143 HA -0.16 0.05 0.36 -0.75 4.34 3.83 1oxhA1 ALA 143 HB3 -0.34 0.01 -0.09 -0.04 1.41 0.95 1oxhA1 SER 144 H 0.05 0.24 -0.33 -0.55 8.46 7.87 1oxhA1 SER 144 HA 0.01 0.02 0.28 -0.75 4.49 4.05 1oxhA1 SER 144 HB2 0.01 0.07 -0.06 -0.04 3.95 3.94 1oxhA1 SER 144 HB3 0.03 -0.05 0.06 -0.04 3.93 3.94 1oxhA1 GLY 145 H 0.03 0.28 -0.24 -0.55 8.43 7.96 1oxhA1 GLY 145 HA2 0.01 0.09 0.36 -0.51 4.01 3.96 1oxhA1 GLY 145 HA3 0.02 0.05 0.28 -0.51 4.01 3.85 1oxhA1 ASN 146 H 0.02 0.51 -0.16 -0.55 8.53 8.36 1oxhA1 ASN 146 HA 0.07 0.04 0.33 -0.75 4.76 4.44 1oxhA1 ASN 146 HB2 -0.03 0.07 0.09 -0.04 2.88 2.97 1oxhA1 ASN 146 HB3 -0.01 -0.04 -0.07 -0.04 2.79 2.63 1oxhA1 ASN 146 HD21 0.17 0.03 -0.11 -0.04 7.03 7.07 1oxhA1 ASN 146 HD22 -0.02 -0.14 -0.12 -0.04 7.74 7.42 1oxhA1 VAL 147 H 0.01 0.46 -0.20 -0.55 8.24 7.97 1oxhA1 VAL 147 HA 0.08 0.02 0.48 -0.75 4.13 3.95 1oxhA1 VAL 147 HB 0.04 0.11 0.06 -0.04 2.12 2.29 1oxhA1 VAL 147 HG13 0.18 -0.00 -0.18 -0.04 0.97 0.92 1oxhA1 VAL 147 HG23 0.05 0.02 -0.15 -0.04 0.95 0.83 1oxhA1 ALA 148 H 0.01 0.54 -0.14 -0.55 8.40 8.26 1oxhA1 ALA 148 HA -0.04 -0.02 0.34 -0.75 4.34 3.86 1oxhA1 ALA 148 HB3 -0.04 0.09 0.11 -0.04 1.41 1.53 1oxhA1 MET 149 H 0.00 0.51 -0.18 -0.55 8.47 8.26 1oxhA1 MET 149 HA -0.01 0.04 0.41 -0.75 4.52 4.21 1oxhA1 MET 149 HB2 0.01 0.07 0.11 -0.04 2.15 2.30 1oxhA1 MET 149 HB3 0.00 -0.03 -0.12 -0.04 2.03 1.83 1oxhA1 MET 149 HG2 0.01 -0.02 0.01 -0.04 2.63 2.59 1oxhA1 MET 149 HG3 0.01 0.09 0.00 -0.04 2.56 2.63 1oxhA1 MET 149 HE3 0.10 -0.00 -0.04 -0.04 2.10 2.12 1oxhA1 ARG 150 H -0.09 0.43 -0.21 -0.55 8.46 8.04 1oxhA1 ARG 150 HA -0.22 0.01 0.46 -0.75 4.34 3.82 1oxhA1 ARG 150 HB2 -0.26 0.03 0.13 -0.04 1.90 1.76 1oxhA1 ARG 150 HB3 -0.69 0.08 0.10 -0.04 1.80 1.24 1oxhA1 ARG 150 HG2 -1.16 0.02 -0.12 -0.04 1.67 0.37 1oxhA1 ARG 150 HG3 -0.39 -0.03 0.05 -0.04 1.67 1.27 1oxhA1 ARG 150 HD2 -0.23 -0.06 -0.04 -0.04 3.22 2.85 1oxhA1 ARG 150 HD3 -0.45 -0.01 -0.04 -0.04 3.22 2.68 1oxhA1 PHE 151 H 0.00 0.34 -0.34 -0.55 8.34 7.78 1oxhA1 PHE 151 HA 0.06 0.17 0.79 -0.75 4.62 4.89 1oxhA1 PHE 151 HB2 0.08 0.03 -0.04 -0.04 3.15 3.19 1oxhA1 PHE 151 HB3 0.30 -0.05 0.06 -0.04 3.06 3.33 1oxhA1 PHE 151 HD2 0.01 0.11 -0.06 -0.04 7.28 7.30 1oxhA1 PHE 151 HE2 -0.07 -0.05 -0.09 -0.04 7.38 7.13 1oxhA1 PHE 151 HZ -0.14 -0.07 -0.23 -0.04 7.32 6.83 1oxhA1 GLY 152 H 0.04 0.27 -0.26 -0.55 8.43 7.94 1oxhA1 GLY 152 HA2 0.04 0.02 0.26 -0.51 4.01 3.82 1oxhA1 GLY 152 HA3 0.10 -0.01 0.39 -0.51 4.01 3.97 1oxhA1 ALA 153 H -0.04 0.31 -0.13 -0.55 8.40 8.00 1oxhA1 ALA 153 HA -0.18 0.07 0.69 -0.75 4.34 4.17 1oxhA1 ALA 153 HB3 -0.73 -0.00 -0.06 -0.04 1.41 0.58 1oxhA1 ASN 154 H 0.01 0.48 0.35 -0.55 8.53 8.83 1oxhA1 ASN 154 HA -0.02 0.12 0.76 -0.75 4.76 4.87 1oxhA1 ASN 154 HB2 0.03 0.00 -0.15 -0.04 2.88 2.73 1oxhA1 ASN 154 HB3 0.01 -0.08 0.12 -0.04 2.79 2.80 1oxhA1 ASN 154 HD21 0.03 -0.04 -0.05 -0.04 7.03 6.93 1oxhA1 ASN 154 HD22 0.05 -0.08 -0.06 -0.04 7.74 7.61 1oxhA1 GLY 155 H -0.07 0.38 -0.05 -0.55 8.43 8.15 1oxhA1 GLY 155 HA2 0.01 0.18 0.59 -0.51 4.01 4.28 1oxhA1 GLY 155 HA3 -0.00 -0.10 0.05 -0.51 4.01 3.45 1oxhA1 VAL 156 H -0.00 0.08 -0.03 -0.55 8.24 7.74 1oxhA1 VAL 156 HA -0.02 0.05 0.32 -0.75 4.13 3.72 1oxhA1 VAL 156 HB -0.01 -0.08 -0.00 -0.04 2.12 1.98 1oxhA1 VAL 156 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 1oxhA1 VAL 156 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.89 1oxhA1 CYS 157 H -0.02 0.19 0.13 -0.55 8.50 8.25 1oxhA1 CYS 157 HA -0.03 0.37 0.58 -0.75 4.58 4.74 1oxhA1 CYS 157 HB2 -0.05 0.19 -0.05 -0.04 2.97 3.02 1oxhA1 CYS 157 HB3 -0.02 -0.03 0.13 -0.04 2.97 3.01 1oxhA1 LYS 158 H -0.01 0.50 0.29 -0.55 8.42 8.64 1oxhA1 LYS 158 HA 0.00 0.10 0.46 -0.75 4.32 4.13 1oxhA1 LYS 158 HB2 0.00 -0.00 0.20 -0.04 1.87 2.02 1oxhA1 LYS 158 HB3 -0.01 0.09 -0.15 -0.04 1.79 1.68 1oxhA1 LYS 158 HG2 -0.00 -0.04 -0.15 -0.04 1.46 1.23 1oxhA1 LYS 158 HG3 0.00 -0.02 -0.37 -0.04 1.46 1.03 1oxhA1 LYS 158 HD2 -0.01 0.03 -0.07 -0.04 1.69 1.60 1oxhA1 LYS 158 HD3 -0.02 0.01 -0.15 -0.04 1.68 1.48 1oxhA1 LYS 158 HE2 -0.00 -0.01 -0.16 -0.04 2.99 2.77 1oxhA1 LYS 158 HE3 0.00 -0.04 -0.16 -0.04 2.99 2.75 1oxhA1 SER 159 H 0.02 0.23 0.20 -0.55 8.46 8.36 1oxhA1 SER 159 HA 0.03 0.11 0.63 -0.75 4.49 4.50 1oxhA1 SER 159 HB2 0.05 -0.01 0.09 -0.04 3.95 4.04 1oxhA1 SER 159 HB3 0.04 -0.07 0.00 -0.04 3.93 3.86 1oxhA1 ILE 160 H 0.02 0.18 0.10 -0.55 8.25 8.00 1oxhA1 ILE 160 HA 0.01 0.22 0.79 -0.75 4.18 4.45 1oxhA1 ILE 160 HB 0.01 -0.03 -0.04 -0.04 1.89 1.80 1oxhA1 ILE 160 HG12 0.02 0.09 -0.11 -0.04 1.49 1.45 1oxhA1 ILE 160 HG13 0.01 -0.07 -0.66 -0.04 1.21 0.45 1oxhA1 ILE 160 HG23 0.01 -0.02 -0.24 -0.04 0.93 0.64 1oxhA1 ILE 160 HD13 0.02 0.01 -0.20 -0.04 0.88 0.66 1oxhA1 ASN 161 H -0.01 0.33 0.06 -0.55 8.53 8.35 1oxhA1 ASN 161 HA -0.02 0.05 0.94 -0.75 4.76 4.98 1oxhA1 ASN 161 HB2 -0.00 0.05 -0.06 -0.04 2.88 2.82 1oxhA1 ASN 161 HB3 -0.01 0.05 0.19 -0.04 2.79 2.97 1oxhA1 ASN 161 HD21 -0.00 0.44 0.27 -0.04 7.03 7.69 1oxhA1 ASN 161 HD22 -0.00 -0.07 0.06 -0.04 7.74 7.69 1oxhA1 THR 162 H -0.08 0.09 -0.02 -0.55 8.28 7.71 1oxhA1 THR 162 HA -0.68 0.30 0.43 -0.75 4.39 3.69 1oxhA1 THR 162 HB -0.50 -0.01 0.08 -0.04 4.32 3.85 1oxhA1 THR 162 HG23 -0.16 0.04 -0.19 -0.04 1.22 0.87 1oxhA1 ALA 163 H -0.06 0.21 -0.01 -0.55 8.40 7.99 1oxhA1 ALA 163 HA 0.00 0.07 0.41 -0.75 4.34 4.07 1oxhA1 ALA 163 HB3 0.10 0.09 0.14 -0.04 1.41 1.70 1oxhA1 CYS 164 H 0.07 0.14 0.28 -0.55 8.50 8.44 1oxhA1 CYS 164 HA 0.08 0.07 0.18 -0.75 4.58 4.15 1oxhA1 CYS 164 HB2 0.19 0.02 -0.13 -0.04 2.97 3.01 1oxhA1 CYS 164 HB3 0.38 0.04 0.07 -0.04 2.97 3.42 1oxhA1 SER 165 H 0.04 0.57 -0.43 -0.55 8.46 8.09 1oxhA1 SER 165 HA 0.02 0.17 0.74 -0.75 4.49 4.67 1oxhA1 SER 165 HB2 0.04 0.15 -0.06 -0.04 3.95 4.04 1oxhA1 SER 165 HB3 0.06 -0.01 -0.08 -0.04 3.93 3.86 1oxhA1 SER 166 H 0.01 0.44 -0.45 -0.55 8.46 7.91 1oxhA1 SER 166 HA -0.01 -0.00 0.09 -0.75 4.49 3.81 1oxhA1 SER 166 HB2 0.02 0.02 0.13 -0.04 3.95 4.08 1oxhA1 SER 166 HB3 0.01 0.18 0.03 -0.04 3.93 4.11 1oxhA1 SER 167 H 0.03 0.10 -0.27 -0.55 8.46 7.78 1oxhA1 SER 167 HA 0.03 0.18 0.34 -0.75 4.49 4.28 1oxhA1 SER 167 HB2 0.04 -0.24 -0.16 -0.04 3.95 3.55 1oxhA1 SER 167 HB3 0.04 0.06 -0.32 -0.04 3.93 3.66 1oxhA1 ASN 168 H 0.03 0.14 -0.27 -0.55 8.53 7.88 1oxhA1 ASN 168 HA 0.01 0.13 0.47 -0.75 4.76 4.62 1oxhA1 ASN 168 HB2 0.03 -0.04 0.06 -0.04 2.88 2.89 1oxhA1 ASN 168 HB3 0.07 0.04 -0.18 -0.04 2.79 2.67 1oxhA1 ASN 168 HD21 0.02 0.21 -0.17 -0.04 7.03 7.05 1oxhA1 ASN 168 HD22 0.01 0.14 -0.20 -0.04 7.74 7.65 1oxhA1 ASP 169 H 0.04 0.46 -0.20 -0.55 8.40 8.15 1oxhA1 ASP 169 HA 0.04 0.09 0.29 -0.75 4.63 4.29 1oxhA1 ASP 169 HB2 0.04 0.02 -0.12 -0.04 2.71 2.61 1oxhA1 ASP 169 HB3 0.10 0.03 -0.15 -0.04 2.70 2.64 1oxhA1 ALA 170 H -0.01 0.28 -0.32 -0.55 8.40 7.81 1oxhA1 ALA 170 HA -0.01 0.05 0.39 -0.75 4.34 4.02 1oxhA1 ALA 170 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1oxhA1 ILE 171 H -0.05 0.46 -0.25 -0.55 8.25 7.86 1oxhA1 ILE 171 HA -0.01 0.02 0.26 -0.75 4.18 3.70 1oxhA1 ILE 171 HB -0.05 0.10 0.06 -0.04 1.89 1.95 1oxhA1 ILE 171 HG12 0.03 0.03 -0.13 -0.04 1.49 1.38 1oxhA1 ILE 171 HG13 0.01 -0.02 -0.04 -0.04 1.21 1.12 1oxhA1 ILE 171 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 1oxhA1 ILE 171 HD13 0.06 -0.03 -0.15 -0.04 0.88 0.72 1oxhA1 GLY 172 H -0.36 0.45 -0.29 -0.55 8.43 7.69 1oxhA1 GLY 172 HA2 -0.36 0.06 0.37 -0.51 4.01 3.57 1oxhA1 GLY 172 HA3 -1.79 0.04 0.20 -0.51 4.01 1.96 1oxhA1 ASP 173 H -0.17 0.46 -0.41 -0.55 8.40 7.72 1oxhA1 ASP 173 HA 0.07 0.04 0.35 -0.75 4.63 4.33 1oxhA1 ASP 173 HB2 -0.01 0.22 0.14 -0.04 2.71 3.02 1oxhA1 ASP 173 HB3 0.01 0.02 -0.07 -0.04 2.70 2.62 1oxhA1 ALA 174 H 0.01 0.49 -0.18 -0.55 8.40 8.17 1oxhA1 ALA 174 HA 0.05 0.04 0.39 -0.75 4.34 4.06 1oxhA1 ALA 174 HB3 0.04 0.01 -0.06 -0.04 1.41 1.36 1oxhA1 PHE 175 H 0.15 0.57 -0.19 -0.55 8.34 8.32 1oxhA1 PHE 175 HA 0.01 -0.00 0.35 -0.75 4.62 4.23 1oxhA1 PHE 175 HB2 -0.05 -0.02 0.03 -0.04 3.15 3.08 1oxhA1 PHE 175 HB3 -0.08 0.10 0.16 -0.04 3.06 3.20 1oxhA1 PHE 175 HD2 0.05 -0.03 -0.06 -0.04 7.28 7.20 1oxhA1 PHE 175 HE2 0.07 0.05 -0.08 -0.04 7.38 7.38 1oxhA1 PHE 175 HZ 0.04 0.19 -0.27 -0.04 7.32 7.23 1oxhA1 ARG 176 H 0.09 0.61 -0.18 -0.55 8.46 8.42 1oxhA1 ARG 176 HA -0.22 0.05 0.41 -0.75 4.34 3.83 1oxhA1 ARG 176 HB2 0.12 0.08 0.09 -0.04 1.90 2.15 1oxhA1 ARG 176 HB3 0.18 -0.03 -0.02 -0.04 1.80 1.89 1oxhA1 ARG 176 HG2 0.28 0.06 0.04 -0.04 1.67 2.01 1oxhA1 ARG 176 HG3 0.31 -0.07 -0.04 -0.04 1.67 1.84 1oxhA1 ARG 176 HD2 0.23 -0.02 -0.00 -0.04 3.22 3.39 1oxhA1 ARG 176 HD3 0.22 0.01 0.01 -0.04 3.22 3.42 1oxhA1 SER 177 H 0.08 0.44 -0.38 -0.55 8.46 8.05 1oxhA1 SER 177 HA 0.27 0.01 0.31 -0.75 4.49 4.33 1oxhA1 SER 177 HB2 0.06 0.10 0.08 -0.04 3.95 4.14 1oxhA1 SER 177 HB3 0.08 0.10 0.07 -0.04 3.93 4.14 1oxhA1 ILE 178 H 0.04 0.47 -0.25 -0.55 8.25 7.97 1oxhA1 ILE 178 HA 0.04 0.18 0.51 -0.75 4.18 4.15 1oxhA1 ILE 178 HB 0.03 0.07 -0.01 -0.04 1.89 1.94 1oxhA1 ILE 178 HG12 0.03 0.02 -0.51 -0.04 1.49 0.99 1oxhA1 ILE 178 HG13 0.05 -0.02 -0.25 -0.04 1.21 0.95 1oxhA1 ILE 178 HG23 0.00 0.01 -0.25 -0.04 0.93 0.65 1oxhA1 ILE 178 HD13 0.05 -0.04 -0.46 -0.04 0.88 0.39 1oxhA1 LYS 179 H -0.16 0.59 -0.03 -0.55 8.42 8.27 1oxhA1 LYS 179 HA -0.21 0.07 0.46 -0.75 4.32 3.88 1oxhA1 LYS 179 HB2 -0.58 0.02 0.12 -0.04 1.87 1.38 1oxhA1 LYS 179 HB3 -0.48 -0.01 0.19 -0.04 1.79 1.45 1oxhA1 LYS 179 HG2 -1.08 -0.04 -0.12 -0.04 1.46 0.18 1oxhA1 LYS 179 HG3 -0.41 0.12 0.14 -0.04 1.46 1.28 1oxhA1 LYS 179 HD2 -0.43 0.03 0.00 -0.04 1.69 1.25 1oxhA1 LYS 179 HD3 -0.54 -0.08 -0.02 -0.04 1.68 1.00 1oxhA1 LYS 179 HE2 -0.37 -0.05 -0.01 -0.04 2.99 2.52 1oxhA1 LYS 179 HE3 -0.21 0.01 0.01 -0.04 2.99 2.76 1oxhA1 PHE 180 H 0.10 0.49 -0.28 -0.55 8.34 8.09 1oxhA1 PHE 180 HA -0.09 0.17 0.69 -0.75 4.62 4.64 1oxhA1 PHE 180 HB2 0.17 0.07 0.10 -0.04 3.15 3.44 1oxhA1 PHE 180 HB3 -0.01 -0.05 0.18 -0.04 3.06 3.13 1oxhA1 PHE 180 HD2 -0.02 0.18 0.07 -0.04 7.28 7.46 1oxhA1 PHE 180 HE2 -0.03 -0.04 -0.00 -0.04 7.38 7.26 1oxhA1 PHE 180 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 1oxhA1 GLY 181 H -0.06 0.47 -0.46 -0.55 8.43 7.84 1oxhA1 GLY 181 HA2 -0.09 0.03 0.32 -0.51 4.01 3.76 1oxhA1 GLY 181 HA3 -0.18 0.05 0.31 -0.51 4.01 3.68 1oxhA1 PHE 182 H 0.07 0.46 -0.02 -0.55 8.34 8.30 1oxhA1 PHE 182 HA 0.02 0.12 0.70 -0.75 4.62 4.70 1oxhA1 PHE 182 HB2 0.03 0.02 0.09 -0.04 3.15 3.24 1oxhA1 PHE 182 HB3 0.02 -0.09 0.04 -0.04 3.06 2.98 1oxhA1 PHE 182 HD2 0.04 0.01 0.01 -0.04 7.28 7.30 1oxhA1 PHE 182 HE2 0.00 -0.04 -0.02 -0.04 7.38 7.29 1oxhA1 PHE 182 HZ -0.01 -0.05 -0.01 -0.04 7.32 7.21 1oxhA1 GLN 183 H 0.11 0.31 -0.04 -0.55 8.47 8.30 1oxhA1 GLN 183 HA 0.05 0.15 0.76 -0.75 4.36 4.57 1oxhA1 GLN 183 HB2 0.07 -0.06 -0.22 -0.04 2.15 1.90 1oxhA1 GLN 183 HB3 0.06 0.11 0.02 -0.04 2.02 2.17 1oxhA1 GLN 183 HG2 0.12 -0.04 -0.53 -0.04 2.40 1.91 1oxhA1 GLN 183 HG3 0.06 -0.08 -0.17 -0.04 2.39 2.16 1oxhA1 GLN 183 HE21 0.05 0.15 0.13 -0.04 6.97 7.26 1oxhA1 GLN 183 HE22 0.09 0.66 0.17 -0.04 7.69 8.58 1oxhA1 ASP 184 H -0.02 0.49 0.33 -0.55 8.40 8.65 1oxhA1 ASP 184 HA -0.05 0.15 0.99 -0.75 4.63 4.97 1oxhA1 ASP 184 HB2 -0.23 0.05 0.09 -0.04 2.71 2.58 1oxhA1 ASP 184 HB3 -0.30 -0.08 0.09 -0.04 2.70 2.37 1oxhA1 VAL 185 H -0.02 0.46 0.34 -0.55 8.24 8.47 1oxhA1 VAL 185 HA -0.05 0.33 0.97 -0.75 4.13 4.63 1oxhA1 VAL 185 HB -0.08 -0.07 0.06 -0.04 2.12 2.00 1oxhA1 VAL 185 HG13 -0.14 0.01 -0.11 -0.04 0.97 0.68 1oxhA1 VAL 185 HG23 -0.45 -0.01 -0.19 -0.04 0.95 0.26 1oxhA1 MET 186 H 0.06 0.69 0.27 -0.55 8.47 8.95 1oxhA1 MET 186 HA 0.14 0.25 0.85 -0.75 4.52 5.01 1oxhA1 MET 186 HB2 0.06 -0.07 -0.06 -0.04 2.15 2.04 1oxhA1 MET 186 HB3 0.04 -0.01 -0.23 -0.04 2.03 1.79 1oxhA1 MET 186 HG2 0.06 -0.02 -0.63 -0.04 2.63 1.99 1oxhA1 MET 186 HG3 0.05 0.00 -0.22 -0.04 2.56 2.36 1oxhA1 MET 186 HE3 0.02 -0.01 -0.24 -0.04 2.10 1.83 1oxhA1 LEU 187 H 0.10 0.59 0.27 -0.55 8.37 8.79 1oxhA1 LEU 187 HA 0.03 0.27 0.98 -0.75 4.35 4.86 1oxhA1 LEU 187 HB2 -0.00 0.09 0.20 -0.04 1.64 1.89 1oxhA1 LEU 187 HB3 -0.02 -0.09 -0.01 -0.04 1.64 1.48 1oxhA1 LEU 187 HG 0.01 0.01 -0.05 -0.04 1.64 1.57 1oxhA1 LEU 187 HD13 -0.35 0.00 -0.10 -0.04 0.93 0.44 1oxhA1 LEU 187 HD23 -0.11 0.02 -0.11 -0.04 0.89 0.66 1oxhA1 VAL 188 H 0.03 0.75 0.34 -0.55 8.24 8.81 1oxhA1 VAL 188 HA 0.02 0.33 1.10 -0.75 4.13 4.83 1oxhA1 VAL 188 HB 0.03 -0.01 -0.27 -0.04 2.12 1.83 1oxhA1 VAL 188 HG13 0.04 0.02 -0.08 -0.04 0.97 0.90 1oxhA1 VAL 188 HG23 0.01 0.01 -0.25 -0.04 0.95 0.68 1oxhA1 GLY 189 H 0.03 0.60 0.39 -0.55 8.43 8.91 1oxhA1 GLY 189 HA2 0.03 -0.02 0.39 -0.51 4.01 3.90 1oxhA1 GLY 189 HA3 0.04 0.31 0.81 -0.51 4.01 4.66 1oxhA1 GLY 190 H 0.05 0.61 0.47 -0.55 8.43 9.02 1oxhA1 GLY 190 HA2 0.07 0.17 0.79 -0.51 4.01 4.52 1oxhA1 GLY 190 HA3 0.06 0.00 0.42 -0.51 4.01 3.99 1oxhA1 THR 191 H 0.11 0.62 0.31 -0.55 8.28 8.77 1oxhA1 THR 191 HA 0.14 0.30 1.05 -0.75 4.39 5.12 1oxhA1 THR 191 HB 0.12 0.04 -0.12 -0.04 4.32 4.31 1oxhA1 THR 191 HG23 0.14 -0.00 -0.04 -0.04 1.22 1.28 1oxhA1 GLU 192 H 0.20 0.71 0.42 -0.55 8.60 9.39 1oxhA1 GLU 192 HA 0.14 0.02 0.68 -0.75 4.29 4.38 1oxhA1 GLU 192 HB2 0.08 -0.05 -0.12 -0.04 2.09 1.96 1oxhA1 GLU 192 HB3 0.09 0.08 0.11 -0.04 1.99 2.23 1oxhA1 GLU 192 HG2 0.03 0.05 0.03 -0.04 2.34 2.40 1oxhA1 GLU 192 HG3 0.07 -0.05 0.12 -0.04 2.34 2.44 1oxhA1 ALA 193 H 0.10 0.19 0.07 -0.55 8.40 8.22 1oxhA1 ALA 193 HA 0.20 0.19 0.73 -0.75 4.34 4.69 1oxhA1 ALA 193 HB3 -0.01 0.03 0.02 -0.04 1.41 1.41 1oxhA1 SER 194 H 0.10 0.29 0.01 -0.55 8.46 8.31 1oxhA1 SER 194 HA 0.07 0.18 0.87 -0.75 4.49 4.86 1oxhA1 SER 194 HB2 0.12 0.01 0.20 -0.04 3.95 4.24 1oxhA1 SER 194 HB3 0.08 -0.07 0.02 -0.04 3.93 3.91 1oxhA1 ILE 195 H 0.11 0.10 -0.21 -0.55 8.25 7.69 1oxhA1 ILE 195 HA 0.14 0.16 0.73 -0.75 4.18 4.46 1oxhA1 ILE 195 HB 0.12 -0.01 0.11 -0.04 1.89 2.07 1oxhA1 ILE 195 HG12 0.07 0.07 -0.20 -0.04 1.49 1.40 1oxhA1 ILE 195 HG13 0.09 -0.15 -0.17 -0.04 1.21 0.94 1oxhA1 ILE 195 HG23 0.13 0.02 -0.10 -0.04 0.93 0.94 1oxhA1 ILE 195 HD13 0.05 0.01 -0.24 -0.04 0.88 0.67 1oxhA1 THR 196 H 0.05 0.37 -0.08 -0.55 8.28 8.06 1oxhA1 THR 196 HA -0.14 0.31 0.73 -0.75 4.39 4.53 1oxhA1 THR 196 HB -0.08 0.10 0.06 -0.04 4.32 4.36 1oxhA1 THR 196 HG23 0.03 -0.01 -0.27 -0.04 1.22 0.93 1oxhA1 PRO 197 HA -0.77 0.12 0.38 -0.51 4.44 3.67 1oxhA1 PRO 197 HB2 -0.07 -0.00 0.11 -0.04 2.28 2.28 1oxhA1 PRO 197 HB3 -0.02 0.12 0.08 -0.04 2.02 2.17 1oxhA1 PRO 197 HG2 -0.18 0.11 0.09 -0.04 2.03 2.01 1oxhA1 PRO 197 HG3 -0.80 0.08 0.05 -0.04 2.03 1.33 1oxhA1 PRO 197 HD2 -0.23 0.08 0.18 -0.04 3.68 3.67 1oxhA1 PRO 197 HD3 -0.57 0.21 0.16 -0.04 3.65 3.41 1oxhA1 PHE 198 H 0.06 0.12 -0.14 -0.55 8.34 7.83 1oxhA1 PHE 198 HA -0.01 0.15 0.27 -0.75 4.62 4.27 1oxhA1 PHE 198 HB2 -0.05 0.07 0.09 -0.04 3.15 3.22 1oxhA1 PHE 198 HB3 -0.05 -0.07 0.08 -0.04 3.06 2.98 1oxhA1 PHE 198 HD2 -0.04 -0.02 -0.05 -0.04 7.28 7.13 1oxhA1 PHE 198 HE2 -0.05 0.03 -0.03 -0.04 7.38 7.29 1oxhA1 PHE 198 HZ -0.06 0.04 -0.02 -0.04 7.32 7.25 1oxhA1 ALA 199 H 0.05 0.05 -0.19 -0.55 8.40 7.75 1oxhA1 ALA 199 HA -0.28 0.08 0.39 -0.75 4.34 3.77 1oxhA1 ALA 199 HB3 0.11 0.03 0.16 -0.04 1.41 1.67 1oxhA1 ILE 200 H 0.01 0.57 -0.04 -0.55 8.25 8.24 1oxhA1 ILE 200 HA 0.16 0.01 0.57 -0.75 4.18 4.16 1oxhA1 ILE 200 HB 0.08 0.11 0.10 -0.04 1.89 2.15 1oxhA1 ILE 200 HG12 0.13 -0.08 0.11 -0.04 1.49 1.60 1oxhA1 ILE 200 HG13 0.31 0.01 -0.09 -0.04 1.21 1.39 1oxhA1 ILE 200 HG23 0.18 0.01 -0.13 -0.04 0.93 0.95 1oxhA1 ILE 200 HD13 0.05 0.00 0.02 -0.04 0.88 0.92 1oxhA1 ALA 201 H 0.15 0.68 -0.03 -0.55 8.40 8.66 1oxhA1 ALA 201 HA 0.10 0.00 0.43 -0.75 4.34 4.12 1oxhA1 ALA 201 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 1oxhA1 GLY 202 H -0.27 0.39 -0.36 -0.55 8.43 7.64 1oxhA1 GLY 202 HA2 -0.26 0.05 0.33 -0.51 4.01 3.62 1oxhA1 GLY 202 HA3 -0.48 0.03 0.34 -0.51 4.01 3.39 1oxhA1 PHE 203 H 0.02 0.47 -0.01 -0.55 8.34 8.27 1oxhA1 PHE 203 HA 0.04 0.05 0.58 -0.75 4.62 4.54 1oxhA1 PHE 203 HB2 -0.08 0.12 0.14 -0.04 3.15 3.28 1oxhA1 PHE 203 HB3 -0.09 -0.08 -0.01 -0.04 3.06 2.83 1oxhA1 PHE 203 HD2 0.13 0.10 0.05 -0.04 7.28 7.52 1oxhA1 PHE 203 HE2 -0.17 -0.05 0.02 -0.04 7.38 7.14 1oxhA1 PHE 203 HZ -0.15 -0.10 0.02 -0.04 7.32 7.05 1oxhA1 GLN 204 H 0.09 0.63 -0.08 -0.55 8.47 8.57 1oxhA1 GLN 204 HA 0.03 -0.00 0.58 -0.75 4.36 4.21 1oxhA1 GLN 204 HB2 0.09 0.03 0.13 -0.04 2.15 2.35 1oxhA1 GLN 204 HB3 0.03 0.13 0.19 -0.04 2.02 2.33 1oxhA1 GLN 204 HG2 -0.00 0.05 -0.14 -0.04 2.40 2.27 1oxhA1 GLN 204 HG3 0.02 0.02 0.05 -0.04 2.39 2.44 1oxhA1 GLN 204 HE21 -0.18 -0.01 0.07 -0.04 6.97 6.81 1oxhA1 GLN 204 HE22 -0.09 0.09 0.02 -0.04 7.69 7.66 1oxhA1 ALA 205 H -0.02 0.57 -0.10 -0.55 8.40 8.30 1oxhA1 ALA 205 HA -0.01 0.05 0.44 -0.75 4.34 4.07 1oxhA1 ALA 205 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 1oxhA1 LEU 206 H 0.05 0.16 -0.47 -0.55 8.37 7.56 1oxhA1 LEU 206 HA 0.05 0.12 0.66 -0.75 4.35 4.42 1oxhA1 LEU 206 HB2 0.13 0.08 0.21 -0.04 1.64 2.01 1oxhA1 LEU 206 HB3 0.21 -0.11 0.03 -0.04 1.64 1.72 1oxhA1 LEU 206 HG 0.07 0.05 0.04 -0.04 1.64 1.75 1oxhA1 LEU 206 HD13 0.37 -0.04 0.03 -0.04 0.93 1.26 1oxhA1 LEU 206 HD23 0.07 -0.00 0.06 -0.04 0.89 0.98 1oxhA1 THR 207 H 0.05 0.48 -0.43 -0.55 8.28 7.83 1oxhA1 THR 207 HA 0.03 0.10 0.37 -0.75 4.39 4.14 1oxhA1 THR 207 HB 0.05 0.22 0.20 -0.04 4.32 4.76 1oxhA1 THR 207 HG23 0.03 -0.02 0.12 -0.04 1.22 1.30 1oxhA1 ALA 208 H 0.15 0.27 -0.22 -0.55 8.40 8.06 1oxhA1 ALA 208 HA 0.16 0.10 0.52 -0.75 4.34 4.36 1oxhA1 ALA 208 HB3 0.47 -0.03 0.07 -0.04 1.41 1.87 1oxhA1 LEU 209 H -0.06 0.14 -0.23 -0.55 8.37 7.67 1oxhA1 LEU 209 HA -0.46 0.12 0.77 -0.75 4.35 4.02 1oxhA1 LEU 209 HB2 -0.11 -0.02 -0.02 -0.04 1.64 1.45 1oxhA1 LEU 209 HB3 -0.22 0.15 0.01 -0.04 1.64 1.53 1oxhA1 LEU 209 HG -0.18 -0.09 -0.30 -0.04 1.64 1.02 1oxhA1 LEU 209 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.87 1oxhA1 LEU 209 HD23 -1.16 -0.03 -0.13 -0.04 0.89 -0.48 1oxhA1 SER 210 H -0.13 0.51 -0.01 -0.55 8.46 8.29 1oxhA1 SER 210 HA -0.02 0.34 0.48 -0.75 4.49 4.53 1oxhA1 SER 210 HB2 -0.01 0.24 -0.12 -0.04 3.95 4.02 1oxhA1 SER 210 HB3 -0.04 -0.07 -0.10 -0.04 3.93 3.69 1oxhA1 THR 211 H -0.01 0.17 0.21 -0.55 8.28 8.10 1oxhA1 THR 211 HA -0.01 0.12 0.82 -0.75 4.39 4.56 1oxhA1 THR 211 HB 0.03 0.11 0.18 -0.04 4.32 4.60 1oxhA1 THR 211 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.09 1oxhA1 THR 212 H -0.00 0.02 -0.04 -0.55 8.28 7.70 1oxhA1 THR 212 HA 0.01 0.02 0.46 -0.75 4.39 4.13 1oxhA1 THR 212 HB -0.00 -0.03 -0.07 -0.04 4.32 4.18 1oxhA1 THR 212 HG23 -0.00 0.02 -0.24 -0.04 1.22 0.96 1oxhA1 GLU 213 H 0.02 0.06 0.16 -0.55 8.60 8.29 1oxhA1 GLU 213 HA 0.04 0.14 0.37 -0.75 4.29 4.09 1oxhA1 GLU 213 HB2 0.01 -0.05 0.12 -0.04 2.09 2.13 1oxhA1 GLU 213 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 1oxhA1 GLU 213 HG2 0.05 0.01 -0.00 -0.04 2.34 2.35 1oxhA1 GLU 213 HG3 0.06 0.13 0.02 -0.04 2.34 2.51 1oxhA1 ASP 214 H 0.00 0.01 -0.05 -0.55 8.40 7.82 1oxhA1 ASP 214 HA -0.01 0.17 0.44 -0.75 4.63 4.48 1oxhA1 ASP 214 HB2 -0.01 0.05 0.07 -0.04 2.71 2.78 1oxhA1 ASP 214 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.69 1oxhA1 PRO 215 HA -0.02 0.06 0.14 -0.51 4.44 4.12 1oxhA1 PRO 215 HB2 -0.02 0.25 -0.13 -0.04 2.28 2.33 1oxhA1 PRO 215 HB3 -0.02 -0.01 -0.10 -0.04 2.02 1.84 1oxhA1 PRO 215 HG2 -0.02 0.06 0.05 -0.04 2.03 2.08 1oxhA1 PRO 215 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 1oxhA1 PRO 215 HD2 -0.01 0.04 0.20 -0.04 3.68 3.86 1oxhA1 PRO 215 HD3 -0.01 0.32 0.29 -0.04 3.65 4.21 1oxhA1 THR 216 H -0.02 0.08 -0.36 -0.55 8.28 7.43 1oxhA1 THR 216 HA -0.05 0.15 0.55 -0.75 4.39 4.28 1oxhA1 THR 216 HB -0.03 -0.06 0.06 -0.04 4.32 4.25 1oxhA1 THR 216 HG23 -0.03 0.00 -0.10 -0.04 1.22 1.05 1oxhA1 ARG 217 H -0.02 0.43 -0.49 -0.55 8.46 7.82 1oxhA1 ARG 217 HA -0.03 0.26 0.77 -0.75 4.34 4.59 1oxhA1 ARG 217 HB2 -0.02 -0.11 -0.18 -0.04 1.90 1.55 1oxhA1 ARG 217 HB3 -0.01 -0.03 -0.08 -0.04 1.80 1.65 1oxhA1 ARG 217 HG2 -0.01 -0.05 -0.02 -0.04 1.67 1.55 1oxhA1 ARG 217 HG3 -0.02 0.00 0.05 -0.04 1.67 1.66 1oxhA1 ARG 217 HD2 -0.02 0.06 -0.18 -0.04 3.22 3.04 1oxhA1 ARG 217 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.07 1oxhA1 ALA 218 H -0.02 0.16 -0.22 -0.55 8.40 7.77 1oxhA1 ALA 218 HA -0.01 0.07 0.47 -0.75 4.34 4.12 1oxhA1 ALA 218 HB3 -0.02 0.03 -0.14 -0.04 1.41 1.24 1oxhA1 SER 219 H -0.02 0.18 -0.18 -0.55 8.46 7.90 1oxhA1 SER 219 HA 0.01 0.14 0.78 -0.75 4.49 4.68 1oxhA1 SER 219 HB2 0.02 -0.08 -0.01 -0.04 3.95 3.83 1oxhA1 SER 219 HB3 -0.01 0.11 0.16 -0.04 3.93 4.15 1oxhA1 ILE 220 H -0.00 0.21 -0.16 -0.55 8.25 7.74 1oxhA1 ILE 220 HA -0.01 0.36 0.81 -0.75 4.18 4.59 1oxhA1 ILE 220 HB -0.03 -0.12 -0.06 -0.04 1.89 1.65 1oxhA1 ILE 220 HG12 -0.01 0.13 -0.33 -0.04 1.49 1.24 1oxhA1 ILE 220 HG13 -0.01 -0.16 -0.04 -0.04 1.21 0.96 1oxhA1 ILE 220 HG23 -0.03 -0.02 -0.56 -0.04 0.93 0.29 1oxhA1 ILE 220 HD13 -0.02 0.03 -0.22 -0.04 0.88 0.64 1oxhA1 PRO 221 HA -0.11 -0.18 0.31 -0.51 4.44 3.95 1oxhA1 PRO 221 HB2 0.20 0.07 0.04 -0.04 2.28 2.55 1oxhA1 PRO 221 HB3 -0.13 -0.13 -0.03 -0.04 2.02 1.69 1oxhA1 PRO 221 HG2 0.05 -0.01 -0.03 -0.04 2.03 1.99 1oxhA1 PRO 221 HG3 -0.03 0.05 -0.21 -0.04 2.03 1.80 1oxhA1 PRO 221 HD2 0.05 0.26 0.04 -0.04 3.68 3.99 1oxhA1 PRO 221 HD3 0.01 0.14 -0.69 -0.04 3.65 3.06 1oxhA1 PHE 222 H -0.24 -0.00 0.11 -0.55 8.34 7.66 1oxhA1 PHE 222 HA 0.00 -0.07 0.31 -0.75 4.62 4.11 1oxhA1 PHE 222 HB2 -0.03 0.33 0.08 -0.04 3.15 3.49 1oxhA1 PHE 222 HB3 -0.03 0.00 0.08 -0.04 3.06 3.08 1oxhA1 PHE 222 HD2 0.03 0.12 -0.24 -0.04 7.28 7.15 1oxhA1 PHE 222 HE2 0.06 -0.01 -0.14 -0.04 7.38 7.25 1oxhA1 PHE 222 HZ 0.07 -0.04 -0.15 -0.04 7.32 7.15 1oxhA1 ASP 223 H 0.02 0.40 -0.63 -0.55 8.40 7.65 1oxhA1 ASP 223 HA -0.07 0.15 0.41 -0.75 4.63 4.36 1oxhA1 ASP 223 HB2 -0.05 0.06 -0.02 -0.04 2.71 2.66 1oxhA1 ASP 223 HB3 -0.03 0.01 0.03 -0.04 2.70 2.67 1oxhA1 LYS 224 H -0.07 0.66 0.38 -0.55 8.42 8.83 1oxhA1 LYS 224 HA -0.05 -0.04 0.51 -0.75 4.32 3.99 1oxhA1 LYS 224 HB2 -0.06 0.24 0.08 -0.04 1.87 2.09 1oxhA1 LYS 224 HB3 -0.03 -0.01 -0.03 -0.04 1.79 1.67 1oxhA1 LYS 224 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.39 1oxhA1 LYS 224 HG3 -0.06 0.04 -0.07 -0.04 1.46 1.33 1oxhA1 LYS 224 HD2 -0.03 0.03 -0.04 -0.04 1.69 1.61 1oxhA1 LYS 224 HD3 -0.02 -0.00 -0.06 -0.04 1.68 1.56 1oxhA1 LYS 224 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1oxhA1 LYS 224 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1oxhA1 ASP 225 H -0.03 0.05 -0.29 -0.55 8.40 7.59 1oxhA1 ASP 225 HA 0.00 0.20 0.60 -0.75 4.63 4.67 1oxhA1 ASP 225 HB2 -0.02 -0.00 0.02 -0.04 2.71 2.67 1oxhA1 ASP 225 HB3 -0.01 0.02 0.13 -0.04 2.70 2.80 1oxhA1 ARG 226 H -0.00 0.39 -0.39 -0.55 8.46 7.91 1oxhA1 ARG 226 HA -0.00 0.05 0.37 -0.75 4.34 4.01 1oxhA1 ARG 226 HB2 0.00 0.10 -0.09 -0.04 1.90 1.87 1oxhA1 ARG 226 HB3 -0.01 0.08 0.01 -0.04 1.80 1.84 1oxhA1 ARG 226 HG2 0.01 0.25 -0.07 -0.04 1.67 1.82 1oxhA1 ARG 226 HG3 0.02 -0.10 -0.45 -0.04 1.67 1.10 1oxhA1 ARG 226 HD2 -0.04 -0.25 -0.46 -0.04 3.22 2.42 1oxhA1 ARG 226 HD3 -0.03 -0.07 -0.13 -0.04 3.22 2.95 1oxhA1 ASN 227 H 0.01 0.22 0.21 -0.55 8.53 8.43 1oxhA1 ASN 227 HA 0.03 0.06 0.67 -0.75 4.76 4.76 1oxhA1 ASN 227 HB2 0.01 -0.03 0.23 -0.04 2.88 3.05 1oxhA1 ASN 227 HB3 0.01 0.15 -0.12 -0.04 2.79 2.79 1oxhA1 ASN 227 HD21 0.00 -0.15 0.08 -0.04 7.03 6.92 1oxhA1 ASN 227 HD22 0.01 0.05 0.05 -0.04 7.74 7.81 1oxhA1 GLY 228 H 0.04 0.32 0.23 -0.55 8.43 8.48 1oxhA1 GLY 228 HA2 0.10 -0.11 0.31 -0.51 4.01 3.80 1oxhA1 GLY 228 HA3 0.01 0.22 0.48 -0.51 4.01 4.22 1oxhA1 PHE 229 H 0.13 0.51 0.32 -0.55 8.34 8.75 1oxhA1 PHE 229 HA -0.01 0.30 0.81 -0.75 4.62 4.97 1oxhA1 PHE 229 HB2 0.02 -0.04 0.18 -0.04 3.15 3.28 1oxhA1 PHE 229 HB3 0.03 -0.07 0.05 -0.04 3.06 3.04 1oxhA1 PHE 229 HD2 0.03 0.05 -0.23 -0.04 7.28 7.08 1oxhA1 PHE 229 HE2 -0.31 -0.02 -0.05 -0.04 7.38 6.95 1oxhA1 PHE 229 HZ -1.87 -0.03 -0.04 -0.04 7.32 5.35 1oxhA1 VAL 230 H 0.25 0.22 0.17 -0.55 8.24 8.32 1oxhA1 VAL 230 HA -0.07 0.22 0.88 -0.75 4.13 4.41 1oxhA1 VAL 230 HB 0.07 -0.05 0.08 -0.04 2.12 2.18 1oxhA1 VAL 230 HG13 -0.00 0.05 -0.29 -0.04 0.97 0.69 1oxhA1 VAL 230 HG23 0.00 0.05 -0.29 -0.04 0.95 0.67 1oxhA1 MET 231 H -0.05 0.23 0.12 -0.55 8.47 8.22 1oxhA1 MET 231 HA 0.23 0.05 0.68 -0.75 4.52 4.72 1oxhA1 MET 231 HB2 -0.02 -0.01 0.12 -0.04 2.15 2.20 1oxhA1 MET 231 HB3 0.03 -0.01 0.09 -0.04 2.03 2.10 1oxhA1 MET 231 HG2 0.05 0.34 0.07 -0.04 2.63 3.05 1oxhA1 MET 231 HG3 0.03 -0.08 0.07 -0.04 2.56 2.53 1oxhA1 MET 231 HE3 0.14 -0.02 -0.08 -0.04 2.10 2.10 1oxhA1 GLY 232 H 0.09 0.51 0.22 -0.55 8.43 8.70 1oxhA1 GLY 232 HA2 0.05 0.33 0.95 -0.51 4.01 4.84 1oxhA1 GLY 232 HA3 0.07 0.19 0.31 -0.51 4.01 4.06 1oxhA1 GLU 233 H 0.04 0.48 0.24 -0.55 8.60 8.82 1oxhA1 GLU 233 HA 0.08 -0.02 0.66 -0.75 4.29 4.26 1oxhA1 GLU 233 HB2 0.18 0.01 0.23 -0.04 2.09 2.47 1oxhA1 GLU 233 HB3 0.09 -0.04 -0.23 -0.04 1.99 1.77 1oxhA1 GLU 233 HG2 0.02 0.17 0.09 -0.04 2.34 2.59 1oxhA1 GLU 233 HG3 -0.08 0.05 -0.17 -0.04 2.34 2.10 1oxhA1 GLY 234 H 0.13 0.43 0.44 -0.55 8.43 8.87 1oxhA1 GLY 234 HA2 -0.39 -0.03 0.23 -0.51 4.01 3.31 1oxhA1 GLY 234 HA3 -0.09 0.38 1.07 -0.51 4.01 4.86 1oxhA1 SER 235 H 0.01 0.59 0.43 -0.55 8.46 8.94 1oxhA1 SER 235 HA 0.09 0.15 0.99 -0.75 4.49 4.97 1oxhA1 SER 235 HB2 0.20 -0.16 -0.22 -0.04 3.95 3.73 1oxhA1 SER 235 HB3 0.18 0.04 -0.12 -0.04 3.93 3.99 1oxhA1 GLY 236 H 0.05 0.33 0.36 -0.55 8.43 8.63 1oxhA1 GLY 236 HA2 0.01 0.35 0.83 -0.51 4.01 4.69 1oxhA1 GLY 236 HA3 -0.02 -0.05 0.30 -0.51 4.01 3.73 1oxhA1 MET 237 H 0.05 0.68 0.29 -0.55 8.47 8.95 1oxhA1 MET 237 HA 0.04 0.16 0.82 -0.75 4.52 4.78 1oxhA1 MET 237 HB2 0.04 0.09 -0.34 -0.04 2.15 1.89 1oxhA1 MET 237 HB3 0.02 0.07 -0.19 -0.04 2.03 1.88 1oxhA1 MET 237 HG2 0.07 -0.11 -0.58 -0.04 2.63 1.96 1oxhA1 MET 237 HG3 0.05 0.08 -0.28 -0.04 2.56 2.37 1oxhA1 MET 237 HE3 0.02 0.04 -0.32 -0.04 2.10 1.80 1oxhA1 LEU 238 H 0.04 0.68 0.38 -0.55 8.37 8.92 1oxhA1 LEU 238 HA 0.11 0.22 1.11 -0.75 4.35 5.04 1oxhA1 LEU 238 HB2 0.06 0.01 0.12 -0.04 1.64 1.78 1oxhA1 LEU 238 HB3 0.08 0.09 0.04 -0.04 1.64 1.81 1oxhA1 LEU 238 HG 0.09 0.04 -0.08 -0.04 1.64 1.66 1oxhA1 LEU 238 HD13 0.02 -0.06 -0.17 -0.04 0.93 0.69 1oxhA1 LEU 238 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 1oxhA1 VAL 239 H 0.05 0.60 0.31 -0.55 8.24 8.65 1oxhA1 VAL 239 HA 0.01 0.26 1.01 -0.75 4.13 4.65 1oxhA1 VAL 239 HB -0.03 -0.08 0.14 -0.04 2.12 2.11 1oxhA1 VAL 239 HG13 -0.05 0.01 -0.19 -0.04 0.97 0.70 1oxhA1 VAL 239 HG23 -0.07 0.00 -0.26 -0.04 0.95 0.58 1oxhA1 LEU 240 H 0.03 0.71 0.31 -0.55 8.37 8.88 1oxhA1 LEU 240 HA 0.02 0.38 1.11 -0.75 4.35 5.10 1oxhA1 LEU 240 HB2 0.05 -0.06 0.00 -0.04 1.64 1.59 1oxhA1 LEU 240 HB3 0.06 0.03 -0.07 -0.04 1.64 1.63 1oxhA1 LEU 240 HG 0.05 -0.03 -0.18 -0.04 1.64 1.44 1oxhA1 LEU 240 HD13 0.09 -0.02 -0.16 -0.04 0.93 0.79 1oxhA1 LEU 240 HD23 0.07 0.02 -0.21 -0.04 0.89 0.73 1oxhA1 GLU 241 H 0.00 0.56 0.36 -0.55 8.60 8.98 1oxhA1 GLU 241 HA 0.00 0.31 0.91 -0.75 4.29 4.75 1oxhA1 GLU 241 HB2 -0.00 -0.04 -0.03 -0.04 2.09 1.97 1oxhA1 GLU 241 HB3 0.13 0.01 0.09 -0.04 1.99 2.19 1oxhA1 GLU 241 HG2 0.03 0.04 -0.00 -0.04 2.34 2.37 1oxhA1 GLU 241 HG3 -0.01 -0.13 -0.64 -0.04 2.34 1.52 1oxhA1 SER 242 H 0.02 0.41 0.30 -0.55 8.46 8.64 1oxhA1 SER 242 HA 0.01 0.34 0.82 -0.75 4.49 4.91 1oxhA1 SER 242 HB2 0.01 0.01 0.23 -0.04 3.95 4.16 1oxhA1 SER 242 HB3 0.01 0.18 0.25 -0.04 3.93 4.33 1oxhA1 LEU 243 H 0.01 0.51 0.22 -0.55 8.37 8.55 1oxhA1 LEU 243 HA -0.08 0.09 0.48 -0.75 4.35 4.09 1oxhA1 LEU 243 HB2 0.03 0.03 0.04 -0.04 1.64 1.70 1oxhA1 LEU 243 HB3 0.03 -0.06 0.17 -0.04 1.64 1.74 1oxhA1 LEU 243 HG 0.05 -0.00 -0.22 -0.04 1.64 1.43 1oxhA1 LEU 243 HD13 -0.06 0.00 0.00 -0.04 0.93 0.84 1oxhA1 LEU 243 HD23 0.18 0.02 -0.01 -0.04 0.89 1.04 1oxhA1 GLU 244 H 0.01 0.14 -0.01 -0.55 8.60 8.19 1oxhA1 GLU 244 HA -0.00 0.08 0.49 -0.75 4.29 4.11 1oxhA1 GLU 244 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1oxhA1 GLU 244 HB3 0.02 -0.04 0.09 -0.04 1.99 2.02 1oxhA1 GLU 244 HG2 0.02 0.01 -0.17 -0.04 2.34 2.16 1oxhA1 GLU 244 HG3 0.00 0.00 0.02 -0.04 2.34 2.32 1oxhA1 HIS 245 H 0.08 0.08 -0.33 -0.55 8.41 7.70 1oxhA1 HIS 245 HA -0.04 0.08 0.30 -0.75 4.63 4.22 1oxhA1 HIS 245 HB2 -0.03 -0.03 0.11 -0.04 3.26 3.26 1oxhA1 HIS 245 HB3 -0.04 0.05 0.17 -0.04 3.20 3.33 1oxhA1 HIS 245 HD2 -0.03 -0.01 0.00 -0.04 6.97 6.88 1oxhA1 HIS 245 HE1 -0.12 -0.00 -0.11 -0.04 7.75 7.48 1oxhA1 ALA 246 H -0.01 0.51 -0.14 -0.55 8.40 8.20 1oxhA1 ALA 246 HA -0.15 0.06 0.43 -0.75 4.34 3.93 1oxhA1 ALA 246 HB3 -0.13 0.01 0.02 -0.04 1.41 1.28 1oxhA1 GLU 247 H -0.08 0.69 -0.06 -0.55 8.60 8.60 1oxhA1 GLU 247 HA -0.07 0.04 0.48 -0.75 4.29 3.98 1oxhA1 GLU 247 HB2 -0.02 0.08 0.16 -0.04 2.09 2.26 1oxhA1 GLU 247 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 1oxhA1 GLU 247 HG2 0.01 0.01 0.04 -0.04 2.34 2.35 1oxhA1 GLU 247 HG3 -0.04 0.01 0.04 -0.04 2.34 2.31 1oxhA1 LYS 248 H -0.10 0.62 -0.08 -0.55 8.42 8.31 1oxhA1 LYS 248 HA -0.07 0.05 0.56 -0.75 4.32 4.10 1oxhA1 LYS 248 HB2 -0.12 0.09 0.12 -0.04 1.87 1.92 1oxhA1 LYS 248 HB3 -0.09 -0.04 0.11 -0.04 1.79 1.72 1oxhA1 LYS 248 HG2 -0.04 -0.03 0.06 -0.04 1.46 1.41 1oxhA1 LYS 248 HG3 -0.03 0.04 0.07 -0.04 1.46 1.49 1oxhA1 LYS 248 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.62 1oxhA1 LYS 248 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 1oxhA1 LYS 248 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1oxhA1 LYS 248 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1oxhA1 ARG 249 H -0.19 0.28 -0.43 -0.55 8.46 7.57 1oxhA1 ARG 249 HA -0.11 0.17 0.81 -0.75 4.34 4.45 1oxhA1 ARG 249 HB2 -0.13 -0.05 0.15 -0.04 1.90 1.83 1oxhA1 ARG 249 HB3 -0.26 -0.01 0.01 -0.04 1.80 1.50 1oxhA1 ARG 249 HG2 -0.20 0.13 0.03 -0.04 1.67 1.59 1oxhA1 ARG 249 HG3 -0.13 0.01 -0.21 -0.04 1.67 1.30 1oxhA1 ARG 249 HD2 -0.12 -0.07 -0.02 -0.04 3.22 2.97 1oxhA1 ARG 249 HD3 -0.33 0.01 -0.05 -0.04 3.22 2.80 1oxhA1 GLY 250 H -0.10 0.23 -0.04 -0.55 8.43 7.97 1oxhA1 GLY 250 HA2 -0.06 0.02 0.34 -0.51 4.01 3.80 1oxhA1 GLY 250 HA3 -0.06 0.02 0.52 -0.51 4.01 3.98 1oxhA1 ALA 251 H -0.12 0.39 0.10 -0.55 8.40 8.23 1oxhA1 ALA 251 HA -0.11 0.12 0.35 -0.75 4.34 3.95 1oxhA1 ALA 251 HB3 -0.14 -0.01 -0.01 -0.04 1.41 1.21 1oxhA1 THR 252 H -0.13 0.20 0.18 -0.55 8.28 7.98 1oxhA1 THR 252 HA -0.10 0.07 0.86 -0.75 4.39 4.47 1oxhA1 THR 252 HB -0.15 0.05 0.17 -0.04 4.32 4.35 1oxhA1 THR 252 HG23 -0.06 0.00 -0.04 -0.04 1.22 1.08 1oxhA1 ILE 253 H -0.23 0.17 0.11 -0.55 8.25 7.74 1oxhA1 ILE 253 HA -0.35 0.10 0.60 -0.75 4.18 3.77 1oxhA1 ILE 253 HB -1.30 0.00 0.10 -0.04 1.89 0.65 1oxhA1 ILE 253 HG12 -0.50 -0.04 -0.14 -0.04 1.49 0.77 1oxhA1 ILE 253 HG13 -0.39 0.14 -0.18 -0.04 1.21 0.73 1oxhA1 ILE 253 HG23 -1.34 -0.02 -0.11 -0.04 0.93 -0.57 1oxhA1 ILE 253 HD13 -0.74 -0.02 -0.05 -0.04 0.88 0.03 1oxhA1 LEU 254 H -0.18 0.61 0.42 -0.55 8.37 8.67 1oxhA1 LEU 254 HA -0.03 0.15 0.72 -0.75 4.35 4.44 1oxhA1 LEU 254 HB2 0.00 0.08 -0.01 -0.04 1.64 1.67 1oxhA1 LEU 254 HB3 0.06 -0.08 -0.07 -0.04 1.64 1.50 1oxhA1 LEU 254 HG 0.04 -0.02 -0.06 -0.04 1.64 1.55 1oxhA1 LEU 254 HD13 -0.15 0.05 -0.27 -0.04 0.93 0.52 1oxhA1 LEU 254 HD23 0.17 -0.04 -0.23 -0.04 0.89 0.74 1oxhA1 ALA 255 H -0.11 0.29 0.28 -0.55 8.40 8.31 1oxhA1 ALA 255 HA 0.17 0.09 0.45 -0.75 4.34 4.29 1oxhA1 ALA 255 HB3 0.05 0.05 0.04 -0.04 1.41 1.50 1oxhA1 GLU 256 H 0.16 0.56 0.31 -0.55 8.60 9.08 1oxhA1 GLU 256 HA 0.07 0.09 1.05 -0.75 4.29 4.75 1oxhA1 GLU 256 HB2 0.23 -0.02 -0.07 -0.04 2.09 2.19 1oxhA1 GLU 256 HB3 0.22 0.07 0.05 -0.04 1.99 2.29 1oxhA1 GLU 256 HG2 0.13 -0.06 -0.41 -0.04 2.34 1.96 1oxhA1 GLU 256 HG3 0.13 0.19 0.09 -0.04 2.34 2.71 1oxhA1 VAL 257 H 0.06 0.53 0.28 -0.55 8.24 8.56 1oxhA1 VAL 257 HA -0.20 0.12 0.95 -0.75 4.13 4.24 1oxhA1 VAL 257 HB -0.12 0.02 0.12 -0.04 2.12 2.10 1oxhA1 VAL 257 HG13 -0.89 -0.01 -0.10 -0.04 0.97 -0.07 1oxhA1 VAL 257 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.80 1oxhA1 VAL 258 H -0.23 0.54 0.39 -0.55 8.24 8.39 1oxhA1 VAL 258 HA 0.08 0.26 1.14 -0.75 4.13 4.85 1oxhA1 VAL 258 HB 0.11 0.07 0.08 -0.04 2.12 2.35 1oxhA1 VAL 258 HG13 0.15 -0.01 -0.18 -0.04 0.97 0.88 1oxhA1 VAL 258 HG23 0.13 -0.01 -0.20 -0.04 0.95 0.83 1oxhA1 GLY 259 H -0.39 0.27 0.30 -0.55 8.43 8.06 1oxhA1 GLY 259 HA2 0.09 0.18 0.83 -0.51 4.01 4.61 1oxhA1 GLY 259 HA3 -0.03 0.16 0.27 -0.51 4.01 3.90 1oxhA1 TYR 260 H 0.19 0.34 0.19 -0.55 8.29 8.46 1oxhA1 TYR 260 HA -0.05 0.30 0.96 -0.75 4.56 5.02 1oxhA1 TYR 260 HB2 0.01 0.03 -0.14 -0.04 3.06 2.91 1oxhA1 TYR 260 HB3 0.28 0.04 0.03 -0.04 2.98 3.29 1oxhA1 TYR 260 HD2 0.11 0.12 -0.06 -0.04 7.15 7.27 1oxhA1 TYR 260 HE2 0.06 -0.03 -0.23 -0.04 6.85 6.61 1oxhA1 GLY 261 H 0.05 0.53 0.30 -0.55 8.43 8.77 1oxhA1 GLY 261 HA2 -0.22 0.19 0.84 -0.51 4.01 4.31 1oxhA1 GLY 261 HA3 -0.06 0.14 0.36 -0.51 4.01 3.95 1oxhA1 ASN 262 H -0.25 0.30 0.12 -0.55 8.53 8.15 1oxhA1 ASN 262 HA -0.01 0.24 0.94 -0.75 4.76 5.18 1oxhA1 ASN 262 HB2 0.03 0.04 0.10 -0.04 2.88 3.00 1oxhA1 ASN 262 HB3 -0.06 -0.07 -0.02 -0.04 2.79 2.60 1oxhA1 ASN 262 HD21 -0.00 0.03 -0.05 -0.04 7.03 6.97 1oxhA1 ASN 262 HD22 0.06 -0.03 -0.07 -0.04 7.74 7.65 1oxhA1 THR 263 H 0.04 0.35 0.24 -0.55 8.28 8.37 1oxhA1 THR 263 HA -0.00 0.23 0.76 -0.75 4.39 4.62 1oxhA1 THR 263 HB -0.02 -0.05 0.13 -0.04 4.32 4.34 1oxhA1 THR 263 HG23 -0.02 -0.00 -0.32 -0.04 1.22 0.84 1oxhA1 CYS 264 H -0.01 0.31 0.15 -0.55 8.50 8.40 1oxhA1 CYS 264 HA -0.01 0.37 0.95 -0.75 4.58 5.14 1oxhA1 CYS 264 HB2 0.01 0.05 -0.19 -0.04 2.97 2.79 1oxhA1 CYS 264 HB3 -0.01 0.04 0.05 -0.04 2.97 3.01 1oxhA1 ASP 265 H -0.02 0.47 0.27 -0.55 8.40 8.57 1oxhA1 ASP 265 HA -0.04 0.01 0.48 -0.75 4.63 4.32 1oxhA1 ASP 265 HB2 0.04 -0.02 0.18 -0.04 2.71 2.87 1oxhA1 ASP 265 HB3 0.11 -0.00 -0.02 -0.04 2.70 2.76 1oxhA1 ALA 266 H -0.00 0.07 -0.12 -0.55 8.40 7.80 1oxhA1 ALA 266 HA 0.01 0.01 0.20 -0.75 4.34 3.81 1oxhA1 ALA 266 HB3 0.01 0.06 -0.02 -0.04 1.41 1.42 1oxhA1 TYR 267 H 0.15 -0.08 -0.25 -0.55 8.29 7.55 1oxhA1 TYR 267 HA 0.05 0.22 0.66 -0.75 4.56 4.74 1oxhA1 TYR 267 HB2 0.11 0.10 -0.17 -0.04 3.06 3.06 1oxhA1 TYR 267 HB3 0.06 -0.14 0.03 -0.04 2.98 2.89 1oxhA1 TYR 267 HD2 0.11 0.09 -0.10 -0.04 7.15 7.21 1oxhA1 TYR 267 HE2 -0.07 0.02 -0.10 -0.04 6.85 6.66 1oxhA1 HIS 268 H 0.24 0.19 0.12 -0.55 8.41 8.42 1oxhA1 HIS 268 HA -0.09 0.20 0.61 -0.75 4.63 4.59 1oxhA1 HIS 268 HB2 -0.34 0.19 -0.09 -0.04 3.26 2.98 1oxhA1 HIS 268 HB3 0.04 0.09 -0.05 -0.04 3.20 3.24 1oxhA1 HIS 268 HD2 -0.09 0.14 0.11 -0.04 6.97 7.08 1oxhA1 HIS 268 HE1 -0.06 0.11 0.06 -0.04 7.75 7.82 1oxhA1 MET 269 H -1.12 0.21 0.15 -0.55 8.47 7.17 1oxhA1 MET 269 HA -0.18 0.08 0.23 -0.75 4.52 3.89 1oxhA1 MET 269 HB2 -0.41 0.01 0.15 -0.04 2.15 1.85 1oxhA1 MET 269 HB3 -0.15 0.03 0.02 -0.04 2.03 1.88 1oxhA1 MET 269 HG2 -0.09 0.02 0.03 -0.04 2.63 2.55 1oxhA1 MET 269 HG3 -0.16 -0.00 0.04 -0.04 2.56 2.39 1oxhA1 MET 269 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05 1oxhA1 THR 270 H -0.61 -0.09 -0.05 -0.55 8.28 6.98 1oxhA1 THR 270 HA -0.47 0.04 0.98 -0.75 4.39 4.18 1oxhA1 THR 270 HB -0.62 0.03 0.02 -0.04 4.32 3.71 1oxhA1 THR 270 HG23 -0.07 -0.00 -0.15 -0.04 1.22 0.96 1oxhA1 SER 271 H 0.42 -0.13 0.02 -0.55 8.46 8.23 1oxhA1 SER 271 HA 0.05 0.14 0.60 -0.75 4.49 4.53 1oxhA1 SER 271 HB2 0.08 -0.07 0.10 -0.04 3.95 4.02 1oxhA1 SER 271 HB3 0.20 0.03 -0.02 -0.04 3.93 4.10 1oxhA1 PRO 272 HA 0.02 0.05 0.46 -0.51 4.44 4.46 1oxhA1 PRO 272 HB2 -0.06 0.03 -0.02 -0.04 2.28 2.19 1oxhA1 PRO 272 HB3 0.05 0.06 0.00 -0.04 2.02 2.09 1oxhA1 PRO 272 HG2 -0.01 0.14 -0.21 -0.04 2.03 1.91 1oxhA1 PRO 272 HG3 0.07 -0.08 -0.12 -0.04 2.03 1.85 1oxhA1 PRO 272 HD2 0.03 0.08 0.12 -0.04 3.68 3.87 1oxhA1 PRO 272 HD3 0.03 0.20 0.21 -0.04 3.65 4.06 1oxhA1 HIS 273 H -0.10 0.01 0.11 -0.55 8.41 7.89 1oxhA1 HIS 273 HA -1.02 0.22 0.38 -0.75 4.63 3.45 1oxhA1 HIS 273 HB2 -0.35 0.07 0.14 -0.04 3.26 3.09 1oxhA1 HIS 273 HB3 -0.28 -0.22 0.14 -0.04 3.20 2.80 1oxhA1 HIS 273 HD2 -0.56 0.09 0.03 -0.04 6.97 6.48 1oxhA1 HIS 273 HE1 -0.10 0.14 -0.02 -0.04 7.75 7.72 1oxhA1 PRO 274 HA -0.19 0.13 0.34 -0.51 4.44 4.21 1oxhA1 PRO 274 HB2 -0.24 0.05 -0.08 -0.04 2.28 1.97 1oxhA1 PRO 274 HB3 -0.17 0.06 0.07 -0.04 2.02 1.94 1oxhA1 PRO 274 HG2 -0.26 0.08 0.06 -0.04 2.03 1.86 1oxhA1 PRO 274 HG3 -0.22 0.09 0.07 -0.04 2.03 1.94 1oxhA1 PRO 274 HD2 -1.71 0.06 0.16 -0.04 3.68 2.16 1oxhA1 PRO 274 HD3 -1.62 0.12 0.22 -0.04 3.65 2.33 1oxhA1 GLU 275 H -0.09 0.03 -0.20 -0.55 8.60 7.79 1oxhA1 GLU 275 HA -0.02 0.27 0.74 -0.75 4.29 4.54 1oxhA1 GLU 275 HB2 0.12 -0.08 -0.02 -0.04 2.09 2.06 1oxhA1 GLU 275 HB3 0.02 0.09 0.12 -0.04 1.99 2.18 1oxhA1 GLU 275 HG2 -0.02 0.09 -0.04 -0.04 2.34 2.32 1oxhA1 GLU 275 HG3 -0.05 -0.09 -0.13 -0.04 2.34 2.04 1oxhA1 GLY 276 H 0.01 0.32 -0.39 -0.55 8.43 7.81 1oxhA1 GLY 276 HA2 -0.13 -0.06 0.23 -0.51 4.01 3.54 1oxhA1 GLY 276 HA3 -0.10 0.25 0.29 -0.51 4.01 3.95 1oxhA1 GLN 277 H -0.14 0.03 -0.21 -0.55 8.47 7.60 1oxhA1 GLN 277 HA -0.16 0.20 0.24 -0.75 4.36 3.89 1oxhA1 GLN 277 HB2 -0.63 0.03 0.01 -0.04 2.15 1.53 1oxhA1 GLN 277 HB3 -0.92 -0.09 0.04 -0.04 2.02 1.00 1oxhA1 GLN 277 HG2 -0.22 0.01 -0.23 -0.04 2.40 1.92 1oxhA1 GLN 277 HG3 -0.18 0.06 -0.02 -0.04 2.39 2.21 1oxhA1 GLN 277 HE21 -0.06 0.04 -0.02 -0.04 6.97 6.89 1oxhA1 GLN 277 HE22 -0.10 0.02 -0.02 -0.04 7.69 7.55 1oxhA1 GLY 278 H -0.25 -0.01 -0.18 -0.55 8.43 7.44 1oxhA1 GLY 278 HA2 -0.11 0.19 0.47 -0.51 4.01 4.05 1oxhA1 GLY 278 HA3 -0.13 0.01 0.12 -0.51 4.01 3.50 1oxhA1 ALA 279 H -0.25 0.03 -0.30 -0.55 8.40 7.34 1oxhA1 ALA 279 HA -0.04 0.01 0.32 -0.75 4.34 3.88 1oxhA1 ALA 279 HB3 -0.48 0.04 0.01 -0.04 1.41 0.94 1oxhA1 ILE 280 H -0.09 0.55 -0.20 -0.55 8.25 7.96 1oxhA1 ILE 280 HA 0.00 0.07 0.31 -0.75 4.18 3.81 1oxhA1 ILE 280 HB -0.06 0.16 0.13 -0.04 1.89 2.07 1oxhA1 ILE 280 HG12 -0.01 0.05 0.07 -0.04 1.49 1.56 1oxhA1 ILE 280 HG13 -0.04 0.12 0.06 -0.04 1.21 1.31 1oxhA1 ILE 280 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.71 1oxhA1 ILE 280 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.74 1oxhA1 LYS 281 H -0.05 0.31 -0.28 -0.55 8.42 7.85 1oxhA1 LYS 281 HA -0.02 0.07 0.29 -0.75 4.32 3.91 1oxhA1 LYS 281 HB2 -0.04 0.02 0.07 -0.04 1.87 1.88 1oxhA1 LYS 281 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.73 1oxhA1 LYS 281 HG2 -0.03 0.01 0.01 -0.04 1.46 1.40 1oxhA1 LYS 281 HG3 -0.05 0.04 0.05 -0.04 1.46 1.46 1oxhA1 LYS 281 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.55 1oxhA1 LYS 281 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.59 1oxhA1 LYS 281 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.90 1oxhA1 LYS 281 HE3 -0.07 0.00 -0.03 -0.04 2.99 2.85 1oxhA1 ALA 282 H 0.00 0.38 -0.38 -0.55 8.40 7.85 1oxhA1 ALA 282 HA -0.00 0.00 0.18 -0.75 4.34 3.77 1oxhA1 ALA 282 HB3 0.08 0.01 -0.12 -0.04 1.41 1.34 1oxhA1 ILE 283 H 0.05 0.61 -0.14 -0.55 8.25 8.22 1oxhA1 ILE 283 HA 0.04 -0.03 0.32 -0.75 4.18 3.75 1oxhA1 ILE 283 HB 0.04 0.15 0.07 -0.04 1.89 2.11 1oxhA1 ILE 283 HG12 0.09 -0.08 -0.10 -0.04 1.49 1.36 1oxhA1 ILE 283 HG13 0.12 0.09 -0.05 -0.04 1.21 1.33 1oxhA1 ILE 283 HG23 0.03 -0.00 -0.18 -0.04 0.93 0.74 1oxhA1 ILE 283 HD13 0.10 -0.01 -0.19 -0.04 0.88 0.74 1oxhA1 LYS 284 H 0.01 0.52 -0.14 -0.55 8.42 8.25 1oxhA1 LYS 284 HA 0.00 0.04 0.35 -0.75 4.32 3.96 1oxhA1 LYS 284 HB2 -0.01 0.07 0.08 -0.04 1.87 1.97 1oxhA1 LYS 284 HB3 -0.00 -0.02 -0.03 -0.04 1.79 1.70 1oxhA1 LYS 284 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 1oxhA1 LYS 284 HG3 -0.00 0.20 0.03 -0.04 1.46 1.65 1oxhA1 LYS 284 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.54 1oxhA1 LYS 284 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.61 1oxhA1 LYS 284 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.95 1oxhA1 LYS 284 HE3 -0.01 -0.06 -0.12 -0.04 2.99 2.76 1oxhA1 LEU 285 H -0.00 0.51 -0.23 -0.55 8.37 8.10 1oxhA1 LEU 285 HA -0.00 0.03 0.42 -0.75 4.35 4.05 1oxhA1 LEU 285 HB2 -0.03 0.06 0.15 -0.04 1.64 1.78 1oxhA1 LEU 285 HB3 -0.03 0.02 0.06 -0.04 1.64 1.64 1oxhA1 LEU 285 HG -0.02 0.10 0.05 -0.04 1.64 1.73 1oxhA1 LEU 285 HD13 -0.04 -0.04 -0.07 -0.04 0.93 0.73 1oxhA1 LEU 285 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.86 1oxhA1 ALA 286 H 0.00 0.42 -0.29 -0.55 8.40 7.99 1oxhA1 ALA 286 HA 0.03 -0.07 0.22 -0.75 4.34 3.77 1oxhA1 ALA 286 HB3 0.01 0.02 -0.15 -0.04 1.41 1.25 1oxhA1 LEU 287 H 0.00 0.54 -0.15 -0.55 8.37 8.22 1oxhA1 LEU 287 HA -0.02 -0.01 0.28 -0.75 4.35 3.85 1oxhA1 LEU 287 HB2 -0.01 0.08 0.06 -0.04 1.64 1.73 1oxhA1 LEU 287 HB3 -0.03 0.11 -0.12 -0.04 1.64 1.57 1oxhA1 LEU 287 HG -0.00 0.27 -0.06 -0.04 1.64 1.81 1oxhA1 LEU 287 HD13 -0.01 -0.03 -0.20 -0.04 0.93 0.66 1oxhA1 LEU 287 HD23 -0.02 -0.03 -0.23 -0.04 0.89 0.57 1oxhA1 GLU 288 H 0.00 0.51 -0.23 -0.55 8.60 8.34 1oxhA1 GLU 288 HA 0.00 0.04 0.35 -0.75 4.29 3.93 1oxhA1 GLU 288 HB2 0.01 0.06 0.15 -0.04 2.09 2.26 1oxhA1 GLU 288 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 1oxhA1 GLU 288 HG2 0.00 -0.04 0.01 -0.04 2.34 2.28 1oxhA1 GLU 288 HG3 -0.00 0.05 0.03 -0.04 2.34 2.38 1oxhA1 GLU 289 H 0.04 0.46 -0.09 -0.55 8.60 8.47 1oxhA1 GLU 289 HA 0.08 0.03 0.56 -0.75 4.29 4.20 1oxhA1 GLU 289 HB2 0.10 0.02 0.22 -0.04 2.09 2.40 1oxhA1 GLU 289 HB3 0.12 -0.09 0.29 -0.04 1.99 2.27 1oxhA1 GLU 289 HG2 0.23 0.22 0.00 -0.04 2.34 2.75 1oxhA1 GLU 289 HG3 0.16 -0.03 0.13 -0.04 2.34 2.55 1oxhA1 ALA 290 H 0.04 0.38 -0.24 -0.55 8.40 8.03 1oxhA1 ALA 290 HA 0.08 0.20 0.41 -0.75 4.34 4.27 1oxhA1 ALA 290 HB3 0.02 -0.06 -0.14 -0.04 1.41 1.18 1oxhA1 GLU 291 H 0.01 0.18 -0.59 -0.55 8.60 7.67 1oxhA1 GLU 291 HA -0.01 0.01 0.30 -0.75 4.29 3.83 1oxhA1 GLU 291 HB2 0.02 0.14 -0.01 -0.04 2.09 2.20 1oxhA1 GLU 291 HB3 0.01 -0.13 0.19 -0.04 1.99 2.02 1oxhA1 GLU 291 HG2 0.02 -0.02 0.06 -0.04 2.34 2.35 1oxhA1 GLU 291 HG3 0.03 0.23 -0.16 -0.04 2.34 2.40 1oxhA1 ILE 292 H -0.07 0.40 -0.05 -0.55 8.25 7.99 1oxhA1 ILE 292 HA -0.13 0.16 0.82 -0.75 4.18 4.27 1oxhA1 ILE 292 HB -0.36 -0.08 0.03 -0.04 1.89 1.44 1oxhA1 ILE 292 HG12 -0.13 0.03 -0.15 -0.04 1.49 1.21 1oxhA1 ILE 292 HG13 -0.13 -0.05 -0.34 -0.04 1.21 0.66 1oxhA1 ILE 292 HG23 -0.58 0.06 -0.24 -0.04 0.93 0.12 1oxhA1 ILE 292 HD13 -0.26 -0.01 -0.22 -0.04 0.88 0.35 1oxhA1 SER 293 H -0.12 0.12 0.13 -0.55 8.46 8.04 1oxhA1 SER 293 HA -0.04 0.25 0.73 -0.75 4.49 4.68 1oxhA1 SER 293 HB2 -0.03 0.04 0.09 -0.04 3.95 4.02 1oxhA1 SER 293 HB3 -0.04 0.07 -0.01 -0.04 3.93 3.91 1oxhA1 PRO 294 HA -0.01 0.05 0.36 -0.51 4.44 4.32 1oxhA1 PRO 294 HB2 -0.00 0.01 0.06 -0.04 2.28 2.30 1oxhA1 PRO 294 HB3 0.00 0.19 0.06 -0.04 2.02 2.23 1oxhA1 PRO 294 HG2 -0.00 0.07 0.11 -0.04 2.03 2.17 1oxhA1 PRO 294 HG3 -0.01 0.00 0.06 -0.04 2.03 2.05 1oxhA1 PRO 294 HD2 -0.01 0.07 0.20 -0.04 3.68 3.89 1oxhA1 PRO 294 HD3 -0.02 0.17 0.22 -0.04 3.65 3.99 1oxhA1 GLU 295 H -0.01 0.04 -0.26 -0.55 8.60 7.83 1oxhA1 GLU 295 HA 0.01 0.18 0.44 -0.75 4.29 4.15 1oxhA1 GLU 295 HB2 -0.01 -0.05 -0.02 -0.04 2.09 1.96 1oxhA1 GLU 295 HB3 0.00 0.04 0.00 -0.04 1.99 1.99 1oxhA1 GLU 295 HG2 0.00 0.00 0.00 -0.04 2.34 2.30 1oxhA1 GLU 295 HG3 0.00 0.06 -0.00 -0.04 2.34 2.36 1oxhA1 GLN 296 H -0.04 0.20 -0.32 -0.55 8.47 7.77 1oxhA1 GLN 296 HA 0.02 0.09 0.47 -0.75 4.36 4.19 1oxhA1 GLN 296 HB2 -0.22 0.09 0.02 -0.04 2.15 2.00 1oxhA1 GLN 296 HB3 -0.19 -0.00 0.06 -0.04 2.02 1.84 1oxhA1 GLN 296 HG2 -0.03 0.04 -0.01 -0.04 2.40 2.36 1oxhA1 GLN 296 HG3 -0.07 -0.12 0.03 -0.04 2.39 2.19 1oxhA1 GLN 296 HE21 -0.09 0.08 0.03 -0.04 6.97 6.95 1oxhA1 GLN 296 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 1oxhA1 VAL 297 H 0.00 0.30 -0.50 -0.55 8.24 7.50 1oxhA1 VAL 297 HA 0.09 -0.00 0.41 -0.75 4.13 3.88 1oxhA1 VAL 297 HB 0.03 0.19 0.11 -0.04 2.12 2.41 1oxhA1 VAL 297 HG13 0.05 -0.05 -0.22 -0.04 0.97 0.71 1oxhA1 VAL 297 HG23 0.01 -0.02 -0.14 -0.04 0.95 0.76 1oxhA1 ALA 298 H 0.15 0.51 0.34 -0.55 8.40 8.85 1oxhA1 ALA 298 HA 0.08 0.15 0.68 -0.75 4.34 4.50 1oxhA1 ALA 298 HB3 0.10 0.01 0.19 -0.04 1.41 1.67 1oxhA1 TYR 299 H 0.16 0.12 0.15 -0.55 8.29 8.16 1oxhA1 TYR 299 HA 0.03 0.28 0.57 -0.75 4.56 4.68 1oxhA1 TYR 299 HB2 0.03 0.16 -0.11 -0.04 3.06 3.09 1oxhA1 TYR 299 HB3 0.05 -0.07 -0.06 -0.04 2.98 2.85 1oxhA1 TYR 299 HD2 0.02 0.07 -0.11 -0.04 7.15 7.09 1oxhA1 TYR 299 HE2 0.02 -0.07 -0.15 -0.04 6.85 6.61 1oxhA1 VAL 300 H -0.15 0.67 0.22 -0.55 8.24 8.43 1oxhA1 VAL 300 HA -0.26 0.21 1.02 -0.75 4.13 4.34 1oxhA1 VAL 300 HB -0.07 0.07 0.12 -0.04 2.12 2.20 1oxhA1 VAL 300 HG13 -0.02 -0.06 -0.30 -0.04 0.97 0.54 1oxhA1 VAL 300 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.69 1oxhA1 ASN 301 H -0.43 0.65 0.28 -0.55 8.53 8.49 1oxhA1 ASN 301 HA -0.17 0.25 0.90 -0.75 4.76 4.99 1oxhA1 ASN 301 HB2 -0.12 0.07 0.08 -0.04 2.88 2.87 1oxhA1 ASN 301 HB3 -0.07 -0.07 0.27 -0.04 2.79 2.88 1oxhA1 ASN 301 HD21 0.12 -0.20 -0.01 -0.04 7.03 6.90 1oxhA1 ASN 301 HD22 0.27 0.12 -0.03 -0.04 7.74 8.06 1oxhA1 ALA 302 H 0.05 0.56 0.13 -0.55 8.40 8.60 1oxhA1 ALA 302 HA 0.05 -0.02 0.26 -0.75 4.34 3.88 1oxhA1 ALA 302 HB3 0.25 -0.04 -0.10 -0.04 1.41 1.48 1oxhA1 HIS 303 H -0.02 0.05 0.07 -0.55 8.41 7.97 1oxhA1 HIS 303 HA -0.17 0.22 0.66 -0.75 4.63 4.59 1oxhA1 HIS 303 HB2 -0.58 0.03 -0.16 -0.04 3.26 2.51 1oxhA1 HIS 303 HB3 -0.11 -0.10 0.03 -0.04 3.20 2.98 1oxhA1 HIS 303 HD2 0.16 -0.01 -0.06 -0.04 6.97 7.02 1oxhA1 HIS 303 HE1 -0.05 -0.01 -0.05 -0.04 7.75 7.59 1oxhA1 GLY 304 H 0.03 0.07 -0.15 -0.55 8.43 7.84 1oxhA1 GLY 304 HA2 -0.27 -0.08 0.23 -0.51 4.01 3.38 1oxhA1 GLY 304 HA3 -0.12 0.11 0.16 -0.51 4.01 3.65 1oxhA1 THR 305 H -0.26 0.01 -0.09 -0.55 8.28 7.40 1oxhA1 THR 305 HA -0.33 0.24 0.41 -0.75 4.39 3.96 1oxhA1 THR 305 HB -0.16 0.04 0.07 -0.04 4.32 4.23 1oxhA1 THR 305 HG23 -0.91 -0.00 -0.07 -0.04 1.22 0.20 1oxhA1 SER 306 H -0.15 -0.06 -0.35 -0.55 8.46 7.36 1oxhA1 SER 306 HA -0.08 -0.06 0.09 -0.75 4.49 3.70 1oxhA1 SER 306 HB2 -0.01 0.00 -0.26 -0.04 3.95 3.64 1oxhA1 SER 306 HB3 0.04 0.31 0.28 -0.04 3.93 4.51 1oxhA1 THR 307 H -0.01 -0.12 -0.10 -0.55 8.28 7.51 1oxhA1 THR 307 HA 0.08 0.25 0.63 -0.75 4.39 4.59 1oxhA1 THR 307 HB 0.10 -0.15 0.03 -0.04 4.32 4.26 1oxhA1 THR 307 HG23 0.10 -0.18 -0.03 -0.04 1.22 1.07 1oxhA1 PRO 308 HA 0.06 0.13 0.51 -0.51 4.44 4.63 1oxhA1 PRO 308 HB2 0.04 -0.03 0.05 -0.04 2.28 2.30 1oxhA1 PRO 308 HB3 0.05 0.11 0.07 -0.04 2.02 2.21 1oxhA1 PRO 308 HG2 0.04 0.08 0.06 -0.04 2.03 2.17 1oxhA1 PRO 308 HG3 0.04 0.33 0.03 -0.04 2.03 2.39 1oxhA1 PRO 308 HD2 0.06 0.10 0.15 -0.04 3.68 3.94 1oxhA1 PRO 308 HD3 0.04 0.11 -0.03 -0.04 3.65 3.74 1oxhA1 ALA 309 H 0.04 0.14 -0.13 -0.55 8.40 7.91 1oxhA1 ALA 309 HA 0.00 0.17 0.35 -0.75 4.34 4.11 1oxhA1 ALA 309 HB3 0.01 0.03 0.04 -0.04 1.41 1.46 1oxhA1 ASN 310 H 0.06 0.05 -0.25 -0.55 8.53 7.84 1oxhA1 ASN 310 HA 0.09 0.12 0.21 -0.75 4.76 4.42 1oxhA1 ASN 310 HB2 0.16 0.09 0.08 -0.04 2.88 3.17 1oxhA1 ASN 310 HB3 0.04 -0.10 0.12 -0.04 2.79 2.82 1oxhA1 ASN 310 HD21 0.08 -0.07 -0.12 -0.04 7.03 6.88 1oxhA1 ASN 310 HD22 -0.10 -0.05 -0.10 -0.04 7.74 7.45 1oxhA1 GLU 311 H -0.03 0.33 -0.11 -0.55 8.60 8.24 1oxhA1 GLU 311 HA -0.07 -0.04 0.43 -0.75 4.29 3.87 1oxhA1 GLU 311 HB2 -0.15 0.17 0.08 -0.04 2.09 2.16 1oxhA1 GLU 311 HB3 -0.15 0.12 0.00 -0.04 1.99 1.92 1oxhA1 GLU 311 HG2 -1.95 0.11 -0.00 -0.04 2.34 0.46 1oxhA1 GLU 311 HG3 -0.90 -0.05 -0.01 -0.04 2.34 1.34 1oxhA1 LYS 312 H 0.10 0.31 -0.24 -0.55 8.42 8.03 1oxhA1 LYS 312 HA 0.28 0.04 0.48 -0.75 4.32 4.37 1oxhA1 LYS 312 HB2 0.00 0.03 0.12 -0.04 1.87 1.97 1oxhA1 LYS 312 HB3 -0.01 0.10 0.17 -0.04 1.79 2.01 1oxhA1 LYS 312 HG2 -0.17 -0.02 0.02 -0.04 1.46 1.26 1oxhA1 LYS 312 HG3 -0.08 0.14 -0.25 -0.04 1.46 1.24 1oxhA1 LYS 312 HD2 -0.27 -0.06 0.02 -0.04 1.69 1.34 1oxhA1 LYS 312 HD3 -0.74 -0.01 -0.00 -0.04 1.68 0.89 1oxhA1 LYS 312 HE2 -0.22 -0.01 -0.01 -0.04 2.99 2.70 1oxhA1 LYS 312 HE3 -0.10 0.07 -0.02 -0.04 2.99 2.89 1oxhA1 GLY 313 H 0.02 0.41 -0.10 -0.55 8.43 8.21 1oxhA1 GLY 313 HA2 -0.00 0.13 0.21 -0.51 4.01 3.83 1oxhA1 GLY 313 HA3 -0.04 0.05 0.13 -0.51 4.01 3.65 1oxhA1 GLU 314 H 0.09 0.55 -0.08 -0.55 8.60 8.60 1oxhA1 GLU 314 HA 0.12 0.02 0.51 -0.75 4.29 4.18 1oxhA1 GLU 314 HB2 0.34 -0.04 0.05 -0.04 2.09 2.39 1oxhA1 GLU 314 HB3 0.19 -0.01 0.07 -0.04 1.99 2.20 1oxhA1 GLU 314 HG2 0.33 0.11 -0.31 -0.04 2.34 2.43 1oxhA1 GLU 314 HG3 0.40 0.02 -0.02 -0.04 2.34 2.70 1oxhA1 SER 315 H 0.22 0.66 -0.09 -0.55 8.46 8.71 1oxhA1 SER 315 HA 0.21 0.02 0.46 -0.75 4.49 4.43 1oxhA1 SER 315 HB2 0.37 -0.01 0.13 -0.04 3.95 4.40 1oxhA1 SER 315 HB3 0.22 0.18 0.19 -0.04 3.93 4.48 1oxhA1 GLY 316 H 0.11 0.49 -0.20 -0.55 8.43 8.29 1oxhA1 GLY 316 HA2 0.07 0.02 0.34 -0.51 4.01 3.92 1oxhA1 GLY 316 HA3 0.05 0.10 0.25 -0.51 4.01 3.90 1oxhA1 ALA 317 H 0.06 0.33 -0.47 -0.55 8.40 7.77 1oxhA1 ALA 317 HA 0.02 0.09 0.47 -0.75 4.34 4.16 1oxhA1 ALA 317 HB3 0.01 -0.02 0.03 -0.04 1.41 1.39 1oxhA1 ILE 318 H 0.10 0.51 -0.07 -0.55 8.25 8.24 1oxhA1 ILE 318 HA 0.06 0.01 0.50 -0.75 4.18 4.00 1oxhA1 ILE 318 HB 0.09 0.05 0.13 -0.04 1.89 2.12 1oxhA1 ILE 318 HG12 0.11 -0.03 -0.05 -0.04 1.49 1.47 1oxhA1 ILE 318 HG13 0.16 0.11 0.05 -0.04 1.21 1.48 1oxhA1 ILE 318 HG23 0.04 0.03 -0.17 -0.04 0.93 0.79 1oxhA1 ILE 318 HD13 0.16 -0.05 -0.14 -0.04 0.88 0.81 1oxhA1 VAL 319 H 0.06 0.58 -0.13 -0.55 8.24 8.20 1oxhA1 VAL 319 HA 0.03 0.22 0.29 -0.75 4.13 3.92 1oxhA1 VAL 319 HB 0.05 0.07 0.04 -0.04 2.12 2.24 1oxhA1 VAL 319 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.71 1oxhA1 VAL 319 HG23 0.04 0.02 -0.20 -0.04 0.95 0.77 1oxhA1 ALA 320 H 0.03 0.43 -0.19 -0.55 8.40 8.11 1oxhA1 ALA 320 HA 0.02 0.03 0.29 -0.75 4.34 3.92 1oxhA1 ALA 320 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 1oxhA1 VAL 321 H 0.02 0.27 -0.36 -0.55 8.24 7.62 1oxhA1 VAL 321 HA 0.01 0.13 0.76 -0.75 4.13 4.28 1oxhA1 VAL 321 HB 0.02 0.05 0.13 -0.04 2.12 2.29 1oxhA1 VAL 321 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 1oxhA1 VAL 321 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 1oxhA1 LEU 322 H 0.02 0.57 0.10 -0.55 8.37 8.52 1oxhA1 LEU 322 HA 0.01 0.11 0.65 -0.75 4.35 4.37 1oxhA1 LEU 322 HB2 0.03 0.14 0.04 -0.04 1.64 1.81 1oxhA1 LEU 322 HB3 0.02 0.02 0.04 -0.04 1.64 1.67 1oxhA1 LEU 322 HG 0.03 -0.09 -0.03 -0.04 1.64 1.51 1oxhA1 LEU 322 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.81 1oxhA1 LEU 322 HD23 0.01 0.07 -0.16 -0.04 0.89 0.77 1oxhA1 GLY 323 H 0.02 0.37 0.07 -0.55 8.43 8.34 1oxhA1 GLY 323 HA2 0.02 0.09 0.32 -0.51 4.01 3.93 1oxhA1 GLY 323 HA3 0.01 0.07 0.61 -0.51 4.01 4.19 1oxhA1 LYS 324 H 0.01 0.13 0.12 -0.55 8.42 8.14 1oxhA1 LYS 324 HA 0.01 0.14 0.61 -0.75 4.32 4.33 1oxhA1 LYS 324 HB2 0.01 -0.02 0.05 -0.04 1.87 1.86 1oxhA1 LYS 324 HB3 0.01 0.25 0.18 -0.04 1.79 2.20 1oxhA1 LYS 324 HG2 0.02 -0.02 -0.13 -0.04 1.46 1.29 1oxhA1 LYS 324 HG3 0.02 -0.09 -0.01 -0.04 1.46 1.33 1oxhA1 LYS 324 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1oxhA1 LYS 324 HD3 0.02 0.07 0.01 -0.04 1.68 1.73 1oxhA1 LYS 324 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 1oxhA1 LYS 324 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 1oxhA1 GLU 325 H 0.01 0.05 -0.22 -0.55 8.60 7.89 1oxhA1 GLU 325 HA 0.00 0.19 0.78 -0.75 4.29 4.51 1oxhA1 GLU 325 HB2 0.01 0.06 0.01 -0.04 2.09 2.13 1oxhA1 GLU 325 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 1oxhA1 GLU 325 HG2 0.01 -0.18 -0.12 -0.04 2.34 2.01 1oxhA1 GLU 325 HG3 0.01 0.02 -0.01 -0.04 2.34 2.31 1oxhA1 VAL 326 H 0.02 0.02 -0.10 -0.55 8.24 7.63 1oxhA1 VAL 326 HA 0.04 0.16 0.39 -0.75 4.13 3.96 1oxhA1 VAL 326 HB 0.03 0.10 0.05 -0.04 2.12 2.26 1oxhA1 VAL 326 HG13 0.02 -0.04 -0.19 -0.04 0.97 0.72 1oxhA1 VAL 326 HG23 0.05 0.03 -0.25 -0.04 0.95 0.74 1oxhA1 PRO 327 HA 0.02 0.21 0.62 -0.51 4.44 4.78 1oxhA1 PRO 327 HB2 0.16 -0.08 0.08 -0.04 2.28 2.40 1oxhA1 PRO 327 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 1oxhA1 PRO 327 HG2 0.03 0.08 0.13 -0.04 2.03 2.24 1oxhA1 PRO 327 HG3 0.01 0.04 0.12 -0.04 2.03 2.16 1oxhA1 PRO 327 HD2 0.09 0.28 0.15 -0.04 3.68 4.16 1oxhA1 PRO 327 HD3 0.04 0.11 0.25 -0.04 3.65 4.01 1oxhA1 VAL 328 H 0.01 0.58 0.31 -0.55 8.24 8.60 1oxhA1 VAL 328 HA 0.03 0.29 0.99 -0.75 4.13 4.69 1oxhA1 VAL 328 HB -0.15 -0.04 -0.17 -0.04 2.12 1.71 1oxhA1 VAL 328 HG13 -0.02 -0.06 -0.19 -0.04 0.97 0.65 1oxhA1 VAL 328 HG23 -0.01 0.06 -0.33 -0.04 0.95 0.62 1oxhA1 SER 329 H 0.16 0.53 0.36 -0.55 8.46 8.96 1oxhA1 SER 329 HA 0.12 0.08 0.52 -0.75 4.49 4.45 1oxhA1 SER 329 HB2 0.16 -0.05 -0.22 -0.04 3.95 3.79 1oxhA1 SER 329 HB3 0.14 0.10 -0.07 -0.04 3.93 4.06 1oxhA1 SER 330 H 0.22 0.28 0.11 -0.55 8.46 8.52 1oxhA1 SER 330 HA 0.13 0.22 0.95 -0.75 4.49 5.04 1oxhA1 SER 330 HB2 0.19 -0.11 -0.07 -0.04 3.95 3.92 1oxhA1 SER 330 HB3 0.20 0.04 0.14 -0.04 3.93 4.27 1oxhA1 THR 331 H 0.11 0.26 0.06 -0.55 8.28 8.16 1oxhA1 THR 331 HA 0.29 0.26 0.64 -0.75 4.39 4.83 1oxhA1 THR 331 HB 0.02 -0.05 0.12 -0.04 4.32 4.38 1oxhA1 THR 331 HG23 -0.02 0.06 -0.09 -0.04 1.22 1.12 1oxhA1 LYS 332 H 0.06 0.16 -0.37 -0.55 8.42 7.72 1oxhA1 LYS 332 HA 0.06 0.16 0.49 -0.75 4.32 4.27 1oxhA1 LYS 332 HB2 -0.07 0.21 0.00 -0.04 1.87 1.97 1oxhA1 LYS 332 HB3 -0.05 -0.08 -0.09 -0.04 1.79 1.53 1oxhA1 LYS 332 HG2 -0.07 0.08 -0.00 -0.04 1.46 1.43 1oxhA1 LYS 332 HG3 -0.10 0.03 -0.02 -0.04 1.46 1.33 1oxhA1 LYS 332 HD2 -0.45 0.23 -0.16 -0.04 1.69 1.26 1oxhA1 LYS 332 HD3 -0.50 -0.14 -0.03 -0.04 1.68 0.97 1oxhA1 LYS 332 HE2 -1.09 -0.14 0.02 -0.04 2.99 1.74 1oxhA1 LYS 332 HE3 -0.31 -0.22 0.07 -0.04 2.99 2.49 1oxhA1 SER 333 H 0.11 0.25 -0.42 -0.55 8.46 7.85 1oxhA1 SER 333 HA -0.00 0.12 0.47 -0.75 4.49 4.33 1oxhA1 SER 333 HB2 -0.09 0.16 0.12 -0.04 3.95 4.11 1oxhA1 SER 333 HB3 0.04 -0.02 0.13 -0.04 3.93 4.04 1oxhA1 PHE 334 H 0.30 0.39 -0.38 -0.55 8.34 8.10 1oxhA1 PHE 334 HA -0.01 0.13 0.88 -0.75 4.62 4.86 1oxhA1 PHE 334 HB2 -0.03 0.04 0.14 -0.04 3.15 3.25 1oxhA1 PHE 334 HB3 -0.05 0.05 -0.10 -0.04 3.06 2.91 1oxhA1 PHE 334 HD2 -0.04 0.11 -0.14 -0.04 7.28 7.16 1oxhA1 PHE 334 HE2 -0.05 0.18 -0.10 -0.04 7.38 7.37 1oxhA1 PHE 334 HZ -0.05 0.04 -0.05 -0.04 7.32 7.21 1oxhA1 THR 335 H 0.18 0.50 0.17 -0.55 8.28 8.58 1oxhA1 THR 335 HA 0.12 0.10 0.53 -0.75 4.39 4.39 1oxhA1 THR 335 HB 0.13 -0.10 0.05 -0.04 4.32 4.35 1oxhA1 THR 335 HG23 0.16 0.00 -0.05 -0.04 1.22 1.29 1oxhA1 GLY 336 H 0.08 0.32 -0.25 -0.55 8.43 8.04 1oxhA1 GLY 336 HA2 0.08 0.13 0.32 -0.51 4.01 4.03 1oxhA1 GLY 336 HA3 0.08 0.07 0.57 -0.51 4.01 4.22 1oxhA1 HIS 337 H 0.19 0.73 0.35 -0.55 8.41 9.13 1oxhA1 HIS 337 HA -0.09 0.10 0.72 -0.75 4.63 4.60 1oxhA1 HIS 337 HB2 -0.17 0.10 0.11 -0.04 3.26 3.27 1oxhA1 HIS 337 HB3 -0.13 -0.01 0.15 -0.04 3.20 3.17 1oxhA1 HIS 337 HD2 -1.66 0.06 0.02 -0.04 6.97 5.34 1oxhA1 HIS 337 HE1 -0.14 0.03 0.09 -0.04 7.75 7.69 1oxhA1 LEU 338 H 0.17 0.27 0.05 -0.55 8.37 8.31 1oxhA1 LEU 338 HA 0.06 0.21 0.14 -0.75 4.35 4.00 1oxhA1 LEU 338 HB2 0.09 0.11 -0.18 -0.04 1.64 1.61 1oxhA1 LEU 338 HB3 0.07 -0.22 -0.31 -0.04 1.64 1.14 1oxhA1 LEU 338 HG 0.06 -0.13 -0.43 -0.04 1.64 1.10 1oxhA1 LEU 338 HD13 0.08 0.02 -0.33 -0.04 0.93 0.67 1oxhA1 LEU 338 HD23 0.06 0.05 -0.27 -0.04 0.89 0.68 1oxhA1 LEU 339 H 0.11 0.12 -0.48 -0.55 8.37 7.57 1oxhA1 LEU 339 HA -0.26 0.07 0.28 -0.75 4.35 3.68 1oxhA1 LEU 339 HB2 -0.07 0.09 -0.24 -0.04 1.64 1.38 1oxhA1 LEU 339 HB3 -0.08 -0.14 0.18 -0.04 1.64 1.56 1oxhA1 LEU 339 HG -0.31 -0.00 0.01 -0.04 1.64 1.30 1oxhA1 LEU 339 HD13 -0.97 0.08 -0.05 -0.04 0.93 -0.05 1oxhA1 LEU 339 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 1oxhA1 GLY 340 H 0.00 0.09 0.24 -0.55 8.43 8.21 1oxhA1 GLY 340 HA2 0.03 0.16 0.46 -0.51 4.01 4.15 1oxhA1 GLY 340 HA3 0.03 -0.15 0.37 -0.51 4.01 3.76 1oxhA1 ALA 341 H 0.06 0.63 -0.31 -0.55 8.40 8.22 1oxhA1 ALA 341 HA 0.06 0.08 0.57 -0.75 4.34 4.30 1oxhA1 ALA 341 HB3 0.08 0.01 -0.17 -0.04 1.41 1.29 1oxhA1 ALA 342 H 0.07 0.33 -0.68 -0.55 8.40 7.57 1oxhA1 ALA 342 HA 0.07 0.07 0.23 -0.75 4.34 3.95 1oxhA1 ALA 342 HB3 0.08 0.01 0.02 -0.04 1.41 1.48 1oxhA1 GLY 343 H 0.05 0.07 -0.35 -0.55 8.43 7.65 1oxhA1 GLY 343 HA2 0.05 0.17 0.14 -0.51 4.01 3.85 1oxhA1 GLY 343 HA3 0.04 -0.06 0.01 -0.51 4.01 3.49 1oxhA1 ALA 344 H 0.04 0.08 -0.45 -0.55 8.40 7.52 1oxhA1 ALA 344 HA 0.03 0.14 0.29 -0.75 4.34 4.05 1oxhA1 ALA 344 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 1oxhA1 VAL 345 H 0.03 0.41 -0.14 -0.55 8.24 7.99 1oxhA1 VAL 345 HA -0.07 0.09 0.30 -0.75 4.13 3.69 1oxhA1 VAL 345 HB 0.07 0.05 0.02 -0.04 2.12 2.22 1oxhA1 VAL 345 HG13 0.19 0.01 -0.16 -0.04 0.97 0.97 1oxhA1 VAL 345 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.74 1oxhA1 GLU 346 H 0.05 0.44 -0.32 -0.55 8.60 8.22 1oxhA1 GLU 346 HA 0.09 0.03 0.41 -0.75 4.29 4.06 1oxhA1 GLU 346 HB2 0.05 0.03 -0.04 -0.04 2.09 2.09 1oxhA1 GLU 346 HB3 0.05 0.02 -0.06 -0.04 1.99 1.96 1oxhA1 GLU 346 HG2 0.06 -0.05 -0.04 -0.04 2.34 2.27 1oxhA1 GLU 346 HG3 0.07 -0.05 -0.08 -0.04 2.34 2.24 1oxhA1 ALA 347 H 0.02 0.43 -0.32 -0.55 8.40 7.97 1oxhA1 ALA 347 HA -0.13 0.05 0.51 -0.75 4.34 4.02 1oxhA1 ALA 347 HB3 0.07 0.04 0.03 -0.04 1.41 1.51 1oxhA1 ILE 348 H -0.11 0.36 -0.27 -0.55 8.25 7.67 1oxhA1 ILE 348 HA -0.44 0.05 0.31 -0.75 4.18 3.35 1oxhA1 ILE 348 HB -0.19 0.18 0.11 -0.04 1.89 1.95 1oxhA1 ILE 348 HG12 -0.69 -0.01 -0.07 -0.04 1.49 0.68 1oxhA1 ILE 348 HG13 -0.22 0.13 0.01 -0.04 1.21 1.08 1oxhA1 ILE 348 HG23 -0.61 -0.01 -0.19 -0.04 0.93 0.08 1oxhA1 ILE 348 HD13 -0.17 -0.03 -0.09 -0.04 0.88 0.55 1oxhA1 VAL 349 H 0.10 0.41 -0.09 -0.55 8.24 8.10 1oxhA1 VAL 349 HA 0.23 0.04 0.39 -0.75 4.13 4.03 1oxhA1 VAL 349 HB 0.11 0.10 0.08 -0.04 2.12 2.37 1oxhA1 VAL 349 HG13 0.14 -0.00 -0.15 -0.04 0.97 0.92 1oxhA1 VAL 349 HG23 0.15 0.06 -0.02 -0.04 0.95 1.10 1oxhA1 THR 350 H -0.07 0.37 -0.50 -0.55 8.28 7.54 1oxhA1 THR 350 HA 0.17 0.05 0.27 -0.75 4.39 4.13 1oxhA1 THR 350 HB -0.48 0.13 0.06 -0.04 4.32 3.99 1oxhA1 THR 350 HG23 -0.00 -0.01 -0.25 -0.04 1.22 0.92 1oxhA1 ILE 351 H -0.30 0.49 -0.15 -0.55 8.25 7.73 1oxhA1 ILE 351 HA -0.21 0.05 0.45 -0.75 4.18 3.71 1oxhA1 ILE 351 HB -0.27 0.00 0.08 -0.04 1.89 1.66 1oxhA1 ILE 351 HG12 -0.27 -0.02 -0.08 -0.04 1.49 1.08 1oxhA1 ILE 351 HG13 -0.63 0.15 -0.01 -0.04 1.21 0.68 1oxhA1 ILE 351 HG23 -0.07 0.00 -0.21 -0.04 0.93 0.62 1oxhA1 ILE 351 HD13 -0.11 -0.04 -0.18 -0.04 0.88 0.50 1oxhA1 GLU 352 H -0.16 0.61 -0.16 -0.55 8.60 8.34 1oxhA1 GLU 352 HA -0.33 0.03 0.42 -0.75 4.29 3.66 1oxhA1 GLU 352 HB2 -0.03 0.11 0.14 -0.04 2.09 2.28 1oxhA1 GLU 352 HB3 -0.83 -0.04 0.00 -0.04 1.99 1.08 1oxhA1 GLU 352 HG2 -0.11 0.05 0.03 -0.04 2.34 2.27 1oxhA1 GLU 352 HG3 0.21 -0.10 -0.05 -0.04 2.34 2.35 1oxhA1 ALA 353 H -0.09 0.50 -0.18 -0.55 8.40 8.08 1oxhA1 ALA 353 HA -0.00 0.10 0.41 -0.75 4.34 4.09 1oxhA1 ALA 353 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1oxhA1 MET 354 H -0.09 0.42 -0.26 -0.55 8.47 8.00 1oxhA1 MET 354 HA -0.03 0.03 0.58 -0.75 4.52 4.34 1oxhA1 MET 354 HB2 -0.07 0.11 0.16 -0.04 2.15 2.31 1oxhA1 MET 354 HB3 -0.04 -0.02 0.08 -0.04 2.03 2.01 1oxhA1 MET 354 HG2 0.04 -0.00 -0.07 -0.04 2.63 2.56 1oxhA1 MET 354 HG3 0.01 0.18 -0.01 -0.04 2.56 2.70 1oxhA1 MET 354 HE3 -0.00 -0.01 -0.21 -0.04 2.10 1.84 1oxhA1 ARG 355 H -0.26 0.37 -0.20 -0.55 8.46 7.82 1oxhA1 ARG 355 HA -0.18 0.06 0.34 -0.75 4.34 3.80 1oxhA1 ARG 355 HB2 -0.61 0.02 0.14 -0.04 1.90 1.41 1oxhA1 ARG 355 HB3 -0.45 -0.07 0.09 -0.04 1.80 1.34 1oxhA1 ARG 355 HG2 -0.11 0.02 0.11 -0.04 1.67 1.66 1oxhA1 ARG 355 HG3 -0.16 0.22 0.13 -0.04 1.67 1.82 1oxhA1 ARG 355 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1oxhA1 ARG 355 HD3 -0.14 -0.11 -0.06 -0.04 3.22 2.87 1oxhA1 HIS 356 H -0.27 0.35 -0.28 -0.55 8.41 7.67 1oxhA1 HIS 356 HA -0.06 0.11 0.68 -0.75 4.63 4.61 1oxhA1 HIS 356 HB2 -0.34 0.08 -0.00 -0.04 3.26 2.96 1oxhA1 HIS 356 HB3 0.19 -0.06 0.06 -0.04 3.20 3.35 1oxhA1 HIS 356 HD2 -0.05 0.01 -0.04 -0.04 6.97 6.85 1oxhA1 HIS 356 HE1 -0.48 -0.09 -0.04 -0.04 7.75 7.10 1oxhA1 ASN 357 H -0.01 0.26 -0.32 -0.55 8.53 7.91 1oxhA1 ASN 357 HA 0.05 0.08 0.43 -0.75 4.76 4.57 1oxhA1 ASN 357 HB2 0.10 0.03 0.10 -0.04 2.88 3.07 1oxhA1 ASN 357 HB3 0.06 -0.02 0.03 -0.04 2.79 2.82 1oxhA1 ASN 357 HD21 0.01 -0.01 -0.11 -0.04 7.03 6.88 1oxhA1 ASN 357 HD22 0.05 0.03 -0.25 -0.04 7.74 7.54 1oxhA1 PHE 358 H 0.20 0.42 -0.04 -0.55 8.34 8.36 1oxhA1 PHE 358 HA 0.04 0.16 0.71 -0.75 4.62 4.78 1oxhA1 PHE 358 HB2 0.21 0.17 -0.39 -0.04 3.15 3.10 1oxhA1 PHE 358 HB3 0.49 -0.09 -0.14 -0.04 3.06 3.28 1oxhA1 PHE 358 HD2 -0.02 -0.02 -0.30 -0.04 7.28 6.90 1oxhA1 PHE 358 HE2 -0.11 0.02 -0.17 -0.04 7.38 7.08 1oxhA1 PHE 358 HZ -0.06 -0.06 -0.07 -0.04 7.32 7.08 1oxhA1 VAL 359 H -0.46 0.65 0.20 -0.55 8.24 8.08 1oxhA1 VAL 359 HA -0.57 0.09 0.62 -0.75 4.13 3.51 1oxhA1 VAL 359 HB -0.36 -0.07 0.19 -0.04 2.12 1.84 1oxhA1 VAL 359 HG13 -0.27 0.01 -0.22 -0.04 0.97 0.45 1oxhA1 VAL 359 HG23 -0.31 0.01 -0.06 -0.04 0.95 0.55 1oxhA1 PRO 360 HA -0.12 0.09 0.49 -0.51 4.44 4.40 1oxhA1 PRO 360 HB2 -0.06 -0.05 -0.11 -0.04 2.28 2.01 1oxhA1 PRO 360 HB3 -0.23 0.09 0.00 -0.04 2.02 1.84 1oxhA1 PRO 360 HG2 0.07 -0.06 -0.01 -0.04 2.03 1.98 1oxhA1 PRO 360 HG3 0.08 0.08 -0.09 -0.04 2.03 2.06 1oxhA1 PRO 360 HD2 -0.25 -0.01 0.12 -0.04 3.68 3.50 1oxhA1 PRO 360 HD3 -0.06 0.44 0.30 -0.04 3.65 4.29 1oxhA1 MET 361 H 0.06 0.14 0.03 -0.55 8.47 8.15 1oxhA1 MET 361 HA 0.02 0.15 0.26 -0.75 4.52 4.20 1oxhA1 MET 361 HB2 0.07 -0.01 -0.36 -0.04 2.15 1.82 1oxhA1 MET 361 HB3 0.04 -0.05 -0.41 -0.04 2.03 1.57 1oxhA1 MET 361 HG2 0.25 0.04 -0.18 -0.04 2.63 2.70 1oxhA1 MET 361 HG3 0.18 -0.12 -0.84 -0.04 2.56 1.74 1oxhA1 MET 361 HE3 -0.02 -0.01 -0.06 -0.04 2.10 1.97 1oxhA1 THR 362 H 0.13 0.64 0.18 -0.55 8.28 8.68 1oxhA1 THR 362 HA 0.19 0.10 0.84 -0.75 4.39 4.77 1oxhA1 THR 362 HB 0.17 0.09 0.29 -0.04 4.32 4.83 1oxhA1 THR 362 HG23 0.17 0.05 0.06 -0.04 1.22 1.46 1oxhA1 ALA 363 H -0.03 0.11 0.02 -0.55 8.40 7.95 1oxhA1 ALA 363 HA -0.10 0.09 0.49 -0.75 4.34 4.07 1oxhA1 ALA 363 HB3 -0.61 0.02 -0.03 -0.04 1.41 0.75 1oxhA1 GLY 364 H -0.08 0.15 0.13 -0.55 8.43 8.08 1oxhA1 GLY 364 HA2 -0.05 0.05 0.42 -0.51 4.01 3.92 1oxhA1 GLY 364 HA3 -0.06 0.15 0.30 -0.51 4.01 3.89 1oxhA1 THR 365 H -0.01 0.53 -0.52 -0.55 8.28 7.73 1oxhA1 THR 365 HA -0.08 -0.10 0.46 -0.75 4.39 3.92 1oxhA1 THR 365 HB 0.00 0.10 -0.05 -0.04 4.32 4.33 1oxhA1 THR 365 HG23 -0.27 -0.03 -0.33 -0.04 1.22 0.55 1oxhA1 SER 366 H -0.15 -0.08 0.18 -0.55 8.46 7.87 1oxhA1 SER 366 HA -0.03 0.23 0.83 -0.75 4.49 4.77 1oxhA1 SER 366 HB2 0.00 0.00 0.05 -0.04 3.95 3.97 1oxhA1 SER 366 HB3 -0.01 0.11 -0.07 -0.04 3.93 3.91 1oxhA1 GLU 367 H -0.18 -0.01 0.14 -0.55 8.60 8.01 1oxhA1 GLU 367 HA -0.19 0.21 0.69 -0.75 4.29 4.25 1oxhA1 GLU 367 HB2 -0.05 0.02 -0.14 -0.04 2.09 1.88 1oxhA1 GLU 367 HB3 -0.07 -0.11 0.08 -0.04 1.99 1.85 1oxhA1 GLU 367 HG2 -0.05 0.13 -0.03 -0.04 2.34 2.35 1oxhA1 GLU 367 HG3 -0.02 0.07 0.07 -0.04 2.34 2.42 1oxhA1 VAL 368 H -0.18 0.24 0.05 -0.55 8.24 7.80 1oxhA1 VAL 368 HA -0.10 0.11 0.57 -0.75 4.13 3.96 1oxhA1 VAL 368 HB -0.05 0.06 0.08 -0.04 2.12 2.16 1oxhA1 VAL 368 HG13 -0.03 0.09 0.01 -0.04 0.97 1.00 1oxhA1 VAL 368 HG23 -0.17 -0.00 -0.14 -0.04 0.95 0.61 1oxhA1 SER 369 H -0.12 0.34 0.18 -0.55 8.46 8.32 1oxhA1 SER 369 HA -0.19 0.04 0.55 -0.75 4.49 4.13 1oxhA1 SER 369 HB2 -0.58 -0.03 0.08 -0.04 3.95 3.38 1oxhA1 SER 369 HB3 -1.10 -0.10 0.07 -0.04 3.93 2.76 1oxhA1 ASP 370 H -0.19 0.10 0.20 -0.55 8.40 7.96 1oxhA1 ASP 370 HA -0.08 0.23 0.32 -0.75 4.63 4.35 1oxhA1 ASP 370 HB2 -0.00 0.04 0.09 -0.04 2.71 2.80 1oxhA1 ASP 370 HB3 -0.03 0.03 0.12 -0.04 2.70 2.78 1oxhA1 TYR 371 H -0.58 -0.02 -0.24 -0.55 8.29 6.90 1oxhA1 TYR 371 HA 0.02 0.18 0.57 -0.75 4.56 4.58 1oxhA1 TYR 371 HB2 0.02 0.01 0.07 -0.04 3.06 3.12 1oxhA1 TYR 371 HB3 0.02 0.00 0.04 -0.04 2.98 3.00 1oxhA1 TYR 371 HD2 0.03 0.02 -0.17 -0.04 7.15 6.99 1oxhA1 TYR 371 HE2 0.03 -0.02 -0.02 -0.04 6.85 6.80 1oxhA1 ILE 372 H -0.26 0.28 -0.39 -0.55 8.25 7.32 1oxhA1 ILE 372 HA 0.15 -0.01 0.67 -0.75 4.18 4.24 1oxhA1 ILE 372 HB -0.08 0.20 0.11 -0.04 1.89 2.08 1oxhA1 ILE 372 HG12 0.24 0.02 -0.06 -0.04 1.49 1.65 1oxhA1 ILE 372 HG13 -0.32 -0.10 -0.10 -0.04 1.21 0.65 1oxhA1 ILE 372 HG23 0.10 -0.01 -0.12 -0.04 0.93 0.85 1oxhA1 ILE 372 HD13 0.19 -0.02 -0.03 -0.04 0.88 0.98 1oxhA1 GLU 373 H 0.08 0.04 0.13 -0.55 8.60 8.30 1oxhA1 GLU 373 HA 0.02 0.25 0.61 -0.75 4.29 4.42 1oxhA1 GLU 373 HB2 0.05 -0.06 -0.02 -0.04 2.09 2.02 1oxhA1 GLU 373 HB3 0.03 0.00 0.03 -0.04 1.99 2.01 1oxhA1 GLU 373 HG2 0.04 0.05 -0.14 -0.04 2.34 2.25 1oxhA1 GLU 373 HG3 0.07 0.13 -0.21 -0.04 2.34 2.29 1oxhA1 ALA 374 H 0.03 -0.12 -0.06 -0.55 8.40 7.70 1oxhA1 ALA 374 HA -0.00 0.16 0.46 -0.75 4.34 4.20 1oxhA1 ALA 374 HB3 -0.04 -0.01 -0.03 -0.04 1.41 1.29 1oxhA1 ASN 375 H -0.03 0.24 -0.06 -0.55 8.53 8.13 1oxhA1 ASN 375 HA -0.03 0.10 0.49 -0.75 4.76 4.57 1oxhA1 ASN 375 HB2 -0.01 0.27 0.00 -0.04 2.88 3.10 1oxhA1 ASN 375 HB3 -0.01 0.22 -0.14 -0.04 2.79 2.81 1oxhA1 ASN 375 HD21 -0.02 -0.10 -0.03 -0.04 7.03 6.85 1oxhA1 ASN 375 HD22 -0.00 0.51 -0.13 -0.04 7.74 8.08 1oxhA1 VAL 376 H -0.08 0.39 0.02 -0.55 8.24 8.03 1oxhA1 VAL 376 HA -0.21 0.10 0.43 -0.75 4.13 3.69 1oxhA1 VAL 376 HB -0.03 0.01 0.02 -0.04 2.12 2.09 1oxhA1 VAL 376 HG13 -0.09 -0.01 -0.26 -0.04 0.97 0.57 1oxhA1 VAL 376 HG23 -0.70 -0.00 -0.13 -0.04 0.95 0.08 1oxhA1 VAL 377 H -0.01 0.61 0.41 -0.55 8.24 8.70 1oxhA1 VAL 377 HA -0.08 0.15 0.67 -0.75 4.13 4.11 1oxhA1 VAL 377 HB 0.00 -0.05 0.10 -0.04 2.12 2.13 1oxhA1 VAL 377 HG13 -0.10 -0.02 -0.12 -0.04 0.97 0.69 1oxhA1 VAL 377 HG23 -0.04 0.02 -0.02 -0.04 0.95 0.87 1oxhA1 TYR 378 H -0.32 0.36 0.25 -0.55 8.29 8.03 1oxhA1 TYR 378 HA 0.01 0.05 0.52 -0.75 4.56 4.38 1oxhA1 TYR 378 HB2 0.00 0.17 0.10 -0.04 3.06 3.29 1oxhA1 TYR 378 HB3 0.01 -0.03 -0.16 -0.04 2.98 2.75 1oxhA1 TYR 378 HD2 -0.02 0.05 -0.32 -0.04 7.15 6.81 1oxhA1 TYR 378 HE2 -0.02 0.05 -0.05 -0.04 6.85 6.79 1oxhA1 GLY 379 H 0.18 0.25 0.08 -0.55 8.43 8.39 1oxhA1 GLY 379 HA2 0.07 -0.00 0.41 -0.51 4.01 3.98 1oxhA1 GLY 379 HA3 -0.02 0.11 0.62 -0.51 4.01 4.22 1oxhA1 GLN 380 H -0.06 0.47 -0.49 -0.55 8.47 7.85 1oxhA1 GLN 380 HA 0.04 0.01 0.37 -0.75 4.36 4.03 1oxhA1 GLN 380 HB2 0.01 0.06 -0.09 -0.04 2.15 2.09 1oxhA1 GLN 380 HB3 -0.01 -0.00 -0.01 -0.04 2.02 1.95 1oxhA1 GLN 380 HG2 0.04 -0.07 0.02 -0.04 2.40 2.35 1oxhA1 GLN 380 HG3 0.09 0.21 -0.01 -0.04 2.39 2.64 1oxhA1 GLN 380 HE21 0.03 0.05 0.04 -0.04 6.97 7.05 1oxhA1 GLN 380 HE22 0.03 -0.05 0.05 -0.04 7.69 7.67 1oxhA1 GLY 381 H 0.10 0.10 0.05 -0.55 8.43 8.14 1oxhA1 GLY 381 HA2 -0.25 0.05 0.38 -0.51 4.01 3.69 1oxhA1 GLY 381 HA3 -0.53 0.09 0.34 -0.51 4.01 3.40 1oxhA1 LEU 382 H -0.80 0.46 0.22 -0.55 8.37 7.71 1oxhA1 LEU 382 HA -0.11 0.13 0.84 -0.75 4.35 4.46 1oxhA1 LEU 382 HB2 -0.23 -0.06 0.07 -0.04 1.64 1.38 1oxhA1 LEU 382 HB3 -0.11 0.11 -0.28 -0.04 1.64 1.32 1oxhA1 LEU 382 HG -0.13 -0.03 -0.09 -0.04 1.64 1.35 1oxhA1 LEU 382 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.79 1oxhA1 LEU 382 HD23 -0.08 0.04 -0.15 -0.04 0.89 0.65 1oxhA1 GLU 383 H 0.04 0.13 0.18 -0.55 8.60 8.40 1oxhA1 GLU 383 HA 0.21 0.28 0.64 -0.75 4.29 4.66 1oxhA1 GLU 383 HB2 0.08 -0.06 0.14 -0.04 2.09 2.21 1oxhA1 GLU 383 HB3 0.13 0.07 0.10 -0.04 1.99 2.25 1oxhA1 GLU 383 HG2 0.30 0.07 0.01 -0.04 2.34 2.68 1oxhA1 GLU 383 HG3 0.20 -0.06 0.11 -0.04 2.34 2.54 1oxhA1 LYS 384 H 0.07 0.54 0.15 -0.55 8.42 8.63 1oxhA1 LYS 384 HA 0.03 -0.04 0.29 -0.75 4.32 3.84 1oxhA1 LYS 384 HB2 0.01 -0.02 0.13 -0.04 1.87 1.96 1oxhA1 LYS 384 HB3 -0.00 0.17 0.11 -0.04 1.79 2.02 1oxhA1 LYS 384 HG2 -0.05 -0.04 -0.34 -0.04 1.46 0.98 1oxhA1 LYS 384 HG3 -0.00 0.02 -0.42 -0.04 1.46 1.01 1oxhA1 LYS 384 HD2 -0.01 -0.05 -0.06 -0.04 1.69 1.53 1oxhA1 LYS 384 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1oxhA1 LYS 384 HE2 0.04 0.18 0.05 -0.04 2.99 3.21 1oxhA1 LYS 384 HE3 0.02 -0.10 0.05 -0.04 2.99 2.92 1oxhA1 GLU 385 H 0.02 0.08 0.13 -0.55 8.60 8.29 1oxhA1 GLU 385 HA 0.02 0.09 0.68 -0.75 4.29 4.32 1oxhA1 GLU 385 HB2 0.02 0.00 0.13 -0.04 2.09 2.20 1oxhA1 GLU 385 HB3 0.01 0.01 0.04 -0.04 1.99 2.02 1oxhA1 GLU 385 HG2 0.02 -0.05 0.08 -0.04 2.34 2.34 1oxhA1 GLU 385 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1oxhA1 ILE 386 H 0.01 0.20 0.07 -0.55 8.25 7.98 1oxhA1 ILE 386 HA 0.06 0.21 0.84 -0.75 4.18 4.53 1oxhA1 ILE 386 HB 0.02 -0.02 0.13 -0.04 1.89 1.98 1oxhA1 ILE 386 HG12 0.02 0.14 -0.42 -0.04 1.49 1.19 1oxhA1 ILE 386 HG13 0.01 0.07 -0.38 -0.04 1.21 0.87 1oxhA1 ILE 386 HG23 0.14 -0.03 -0.23 -0.04 0.93 0.76 1oxhA1 ILE 386 HD13 -0.07 -0.00 -0.37 -0.04 0.88 0.39 1oxhA1 PRO 387 HA -0.09 0.07 0.58 -0.51 4.44 4.49 1oxhA1 PRO 387 HB2 0.19 0.09 0.04 -0.04 2.28 2.56 1oxhA1 PRO 387 HB3 -0.02 0.00 0.11 -0.04 2.02 2.07 1oxhA1 PRO 387 HG2 0.07 0.05 0.03 -0.04 2.03 2.14 1oxhA1 PRO 387 HG3 0.01 -0.01 -0.02 -0.04 2.03 1.97 1oxhA1 PRO 387 HD2 0.10 0.18 0.18 -0.04 3.68 4.09 1oxhA1 PRO 387 HD3 0.05 0.19 -0.40 -0.04 3.65 3.45 1oxhA1 TYR 388 H 0.18 0.25 0.06 -0.55 8.29 8.22 1oxhA1 TYR 388 HA 0.09 0.25 0.84 -0.75 4.56 4.98 1oxhA1 TYR 388 HB2 0.05 0.25 0.05 -0.04 3.06 3.36 1oxhA1 TYR 388 HB3 0.06 -0.04 -0.02 -0.04 2.98 2.93 1oxhA1 TYR 388 HD2 0.04 0.01 -0.12 -0.04 7.15 7.03 1oxhA1 TYR 388 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.77 1oxhA1 ALA 389 H 0.27 0.59 0.35 -0.55 8.40 9.05 1oxhA1 ALA 389 HA 0.16 0.08 0.85 -0.75 4.34 4.67 1oxhA1 ALA 389 HB3 0.20 0.02 -0.08 -0.04 1.41 1.51 1oxhA1 ILE 390 H 0.03 0.62 0.41 -0.55 8.25 8.76 1oxhA1 ILE 390 HA 0.15 0.33 1.08 -0.75 4.18 4.99 1oxhA1 ILE 390 HB 0.03 -0.05 0.04 -0.04 1.89 1.87 1oxhA1 ILE 390 HG12 0.00 0.13 0.07 -0.04 1.49 1.65 1oxhA1 ILE 390 HG13 -0.01 -0.13 -0.20 -0.04 1.21 0.82 1oxhA1 ILE 390 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.72 1oxhA1 ILE 390 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.73 1oxhA1 SER 391 H 0.11 0.50 0.32 -0.55 8.46 8.84 1oxhA1 SER 391 HA -0.01 0.21 0.91 -0.75 4.49 4.84 1oxhA1 SER 391 HB2 0.16 0.08 -0.07 -0.04 3.95 4.08 1oxhA1 SER 391 HB3 0.23 -0.08 0.09 -0.04 3.93 4.13 1oxhA1 ASN 392 H -0.05 0.63 0.17 -0.55 8.53 8.74 1oxhA1 ASN 392 HA -0.13 0.26 0.95 -0.75 4.76 5.08 1oxhA1 ASN 392 HB2 -0.16 -0.36 0.09 -0.04 2.88 2.42 1oxhA1 ASN 392 HB3 -0.67 -0.04 -0.03 -0.04 2.79 2.01 1oxhA1 ASN 392 HD21 0.12 0.12 -0.13 -0.04 7.03 7.10 1oxhA1 ASN 392 HD22 0.13 -0.18 -0.07 -0.04 7.74 7.57 1oxhA1 THR 393 H -0.33 0.71 0.39 -0.55 8.28 8.50 1oxhA1 THR 393 HA -0.33 0.03 0.52 -0.75 4.39 3.85 1oxhA1 THR 393 HB -0.06 0.02 -0.04 -0.04 4.32 4.20 1oxhA1 THR 393 HG23 0.01 -0.01 -0.22 -0.04 1.22 0.95 1oxhA1 PHE 394 H -1.63 0.12 0.00 -0.55 8.34 6.28 1oxhA1 PHE 394 HA -0.11 0.39 1.09 -0.75 4.62 5.24 1oxhA1 PHE 394 HB2 -0.27 -0.07 0.17 -0.04 3.15 2.93 1oxhA1 PHE 394 HB3 -0.07 0.04 -0.03 -0.04 3.06 2.96 1oxhA1 PHE 394 HD2 -0.01 0.02 -0.00 -0.04 7.28 7.25 1oxhA1 PHE 394 HE2 0.03 0.03 -0.06 -0.04 7.38 7.34 1oxhA1 PHE 394 HZ 0.03 0.11 -0.09 -0.04 7.32 7.33 1oxhA1 GLY 395 H 0.15 0.35 0.09 -0.55 8.43 8.48 1oxhA1 GLY 395 HA2 0.29 -0.04 0.37 -0.51 4.01 4.12 1oxhA1 GLY 395 HA3 0.25 0.02 0.41 -0.51 4.01 4.17 1oxhA1 PHE 396 H 0.55 -0.04 0.25 -0.55 8.34 8.55 1oxhA1 PHE 396 HA 0.12 0.11 0.59 -0.75 4.62 4.68 1oxhA1 PHE 396 HB2 0.16 -0.13 0.21 -0.04 3.15 3.35 1oxhA1 PHE 396 HB3 0.11 0.18 0.16 -0.04 3.06 3.46 1oxhA1 PHE 396 HD2 0.17 -0.06 0.08 -0.04 7.28 7.43 1oxhA1 PHE 396 HE2 0.27 0.01 0.05 -0.04 7.38 7.67 1oxhA1 PHE 396 HZ 0.34 0.02 0.04 -0.04 7.32 7.67 1oxhA1 GLY 397 H 0.05 0.52 0.27 -0.55 8.43 8.72 1oxhA1 GLY 397 HA2 -0.04 0.03 0.40 -0.51 4.01 3.89 1oxhA1 GLY 397 HA3 -0.01 0.11 0.75 -0.51 4.01 4.35 1oxhA1 GLY 398 H 0.03 0.25 -0.02 -0.55 8.43 8.15 1oxhA1 GLY 398 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 1oxhA1 GLY 398 HA3 -0.07 -0.06 0.43 -0.51 4.01 3.80 1oxhA1 HIS 399 H 0.08 0.22 -0.34 -0.55 8.41 7.82 1oxhA1 HIS 399 HA 0.07 0.21 0.36 -0.75 4.63 4.51 1oxhA1 HIS 399 HB2 0.09 -0.22 0.10 -0.04 3.26 3.21 1oxhA1 HIS 399 HB3 0.08 0.05 -0.05 -0.04 3.20 3.23 1oxhA1 HIS 399 HD2 0.06 0.06 -0.06 -0.04 6.97 6.99 1oxhA1 HIS 399 HE1 0.07 0.00 -0.01 -0.04 7.75 7.77 1oxhA1 ASN 400 H 0.13 0.78 0.41 -0.55 8.53 9.31 1oxhA1 ASN 400 HA 0.35 0.16 1.05 -0.75 4.76 5.57 1oxhA1 ASN 400 HB2 0.09 -0.08 -0.02 -0.04 2.88 2.83 1oxhA1 ASN 400 HB3 0.26 0.02 -0.07 -0.04 2.79 2.96 1oxhA1 ASN 400 HD21 -0.06 -0.14 -0.26 -0.04 7.03 6.53 1oxhA1 ASN 400 HD22 -0.01 0.03 -0.49 -0.04 7.74 7.23 1oxhA1 ALA 401 H 0.12 0.55 0.35 -0.55 8.40 8.88 1oxhA1 ALA 401 HA 0.12 0.39 0.91 -0.75 4.34 5.00 1oxhA1 ALA 401 HB3 0.15 -0.02 -0.08 -0.04 1.41 1.41 1oxhA1 VAL 402 H 0.11 0.63 0.31 -0.55 8.24 8.74 1oxhA1 VAL 402 HA 0.03 0.28 1.09 -0.75 4.13 4.77 1oxhA1 VAL 402 HB 0.05 0.06 -0.06 -0.04 2.12 2.13 1oxhA1 VAL 402 HG13 0.03 0.01 -0.23 -0.04 0.97 0.74 1oxhA1 VAL 402 HG23 0.10 -0.04 -0.32 -0.04 0.95 0.65 1oxhA1 LEU 403 H 0.00 0.46 0.32 -0.55 8.37 8.60 1oxhA1 LEU 403 HA -0.14 0.34 1.15 -0.75 4.35 4.95 1oxhA1 LEU 403 HB2 -0.06 -0.05 0.16 -0.04 1.64 1.64 1oxhA1 LEU 403 HB3 -0.74 0.08 -0.02 -0.04 1.64 0.92 1oxhA1 LEU 403 HG -0.03 -0.13 -0.16 -0.04 1.64 1.28 1oxhA1 LEU 403 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 1oxhA1 LEU 403 HD23 -0.24 0.05 -0.01 -0.04 0.89 0.65 1oxhA1 ALA 404 H -0.31 0.70 0.33 -0.55 8.40 8.57 1oxhA1 ALA 404 HA -0.06 0.29 1.15 -0.75 4.34 4.96 1oxhA1 ALA 404 HB3 -0.03 -0.01 -0.07 -0.04 1.41 1.25 1oxhA1 PHE 405 H 0.23 0.75 0.39 -0.55 8.34 9.17 1oxhA1 PHE 405 HA -0.00 0.16 1.21 -0.75 4.62 5.23 1oxhA1 PHE 405 HB2 0.03 -0.02 -0.04 -0.04 3.15 3.08 1oxhA1 PHE 405 HB3 0.01 0.08 0.01 -0.04 3.06 3.11 1oxhA1 PHE 405 HD2 -0.01 0.09 -0.18 -0.04 7.28 7.14 1oxhA1 PHE 405 HE2 -0.03 -0.05 -0.14 -0.04 7.38 7.13 1oxhA1 PHE 405 HZ -0.03 -0.08 -0.08 -0.04 7.32 7.09 1oxhA1 LYS 406 H 0.15 0.67 0.38 -0.55 8.42 9.06 1oxhA1 LYS 406 HA -0.27 0.23 1.07 -0.75 4.32 4.59 1oxhA1 LYS 406 HB2 0.06 -0.04 0.01 -0.04 1.87 1.85 1oxhA1 LYS 406 HB3 0.05 -0.09 0.08 -0.04 1.79 1.80 1oxhA1 LYS 406 HG2 -0.26 0.30 -0.05 -0.04 1.46 1.42 1oxhA1 LYS 406 HG3 -0.99 0.03 0.12 -0.04 1.46 0.58 1oxhA1 LYS 406 HD2 0.09 0.00 -0.00 -0.04 1.69 1.74 1oxhA1 LYS 406 HD3 0.06 -0.08 -0.04 -0.04 1.68 1.58 1oxhA1 LYS 406 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 1oxhA1 LYS 406 HE3 -0.14 0.05 0.02 -0.04 2.99 2.88 1oxhA1 ARG 407 H -0.23 0.65 0.26 -0.55 8.46 8.59 1oxhA1 ARG 407 HA 0.02 0.00 0.55 -0.75 4.34 4.16 1oxhA1 ARG 407 HB2 -0.06 0.17 0.20 -0.04 1.90 2.17 1oxhA1 ARG 407 HB3 -0.13 -0.05 0.18 -0.04 1.80 1.76 1oxhA1 ARG 407 HG2 -0.05 0.05 -0.21 -0.04 1.67 1.42 1oxhA1 ARG 407 HG3 -0.03 -0.01 -0.01 -0.04 1.67 1.58 1oxhA1 ARG 407 HD2 -0.05 0.07 -0.02 -0.04 3.22 3.17 1oxhA1 ARG 407 HD3 -0.04 0.15 -0.04 -0.04 3.22 3.25 1oxhA1 TRP 408 H 0.18 0.20 0.15 -0.55 7.97 7.95 1oxhA1 TRP 408 HA -0.06 0.09 0.65 -0.75 4.62 4.55 1oxhA1 TRP 408 HB2 -0.03 -0.13 -0.20 -0.04 3.23 2.83 1oxhA1 TRP 408 HB3 -0.05 0.12 -0.12 -0.04 3.23 3.14 1oxhA1 TRP 408 HD1 -0.04 0.05 -0.15 -0.04 7.22 7.04 1oxhA1 TRP 408 HE1 -0.03 -0.04 -0.04 -0.04 10.20 10.05 1oxhA1 TRP 408 HE3 -0.02 -0.00 -0.14 -0.04 7.59 7.39 1oxhA1 TRP 408 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.33 1oxhA1 TRP 408 HZ3 -0.00 -0.04 -0.05 -0.04 7.13 6.99 1oxhA1 TRP 408 HH2 -0.01 -0.05 -0.03 -0.04 7.19 7.06 1oxhA1 GLU 409 H -1.04 0.20 0.05 -0.55 8.60 7.26 1oxhA1 GLU 409 HA -0.38 0.22 0.53 -0.75 4.29 3.90 1oxhA1 GLU 409 HB2 -0.26 -0.03 0.03 -0.04 2.09 1.80 1oxhA1 GLU 409 HB3 -0.20 0.07 -0.06 -0.04 1.99 1.76 1oxhA1 GLU 409 HG2 -0.36 0.03 -0.04 -0.04 2.34 1.92 1oxhA1 GLU 409 HG3 -0.24 -0.03 -0.01 -0.04 2.34 2.02