============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 13 0.840 16.885 25.317 13.574 -99.200 -91.000 HIS 25 0.900 37.902 20.271 19.129 -99.200 -91.000 HIS 27 0.900 43.195 18.906 22.113 -99.200 -91.000 PHE 28 1.000 39.628 23.891 18.244 -99.200 -91.000 PHE 47 1.000 18.824 26.337 19.550 -99.200 -91.000 HIS 49 0.900 19.587 21.175 21.402 -99.200 -91.000 PHE 66 1.000 33.704 39.418 19.615 -99.200 -91.000 PHE 73 1.000 33.900 27.504 14.779 -99.200 -91.000 HIS 78 0.900 23.653 34.896 4.237 -99.200 -91.000 PHE 101 1.000 34.171 39.201 4.994 -99.200 -91.000 TYR 109 0.840 28.168 41.165 -0.535 -99.200 -91.000 TRP 112 1.040 24.519 37.107 -8.139 -99.200 -91.000 TRP6 112 1.020 22.758 35.621 -8.645 -99.200 -91.000 TYR 113 0.840 24.737 37.421 -0.913 -99.200 -91.000 HIS 117 0.900 32.948 42.893 0.414 -99.200 -91.000 TYR 128 0.840 34.038 28.499 -1.325 -99.200 -91.000 TYR 150 0.840 20.565 23.574 -1.975 -99.200 -91.000 HIS 169 0.900 33.257 25.597 -20.171 -99.200 -91.000 TYR 193 0.840 4.818 18.326 10.974 -99.200 -91.000 TYR 203 0.840 14.549 26.408 -1.720 -99.200 -91.000 HIS 208 0.900 19.656 29.839 -3.448 -99.200 -91.000 HIS 210 0.900 23.560 28.413 -1.366 -99.200 -91.000 PHE 230 1.000 21.382 25.614 -6.642 -99.200 -91.000 HIS 233 0.900 13.756 20.971 -6.971 -99.200 -91.000 TYR 246 0.840 19.923 15.317 -13.920 -99.200 -91.000 HIS 259 0.900 33.818 4.581 -9.559 -99.200 -91.000 TYR 266 0.840 36.965 14.363 -3.419 -99.200 -91.000 PHE 271 1.000 35.420 14.410 8.151 -99.200 -91.000 HIS 284 0.900 16.805 8.278 3.720 -99.200 -91.000 TYR 291 0.840 31.946 10.316 7.763 -99.200 -91.000 HIS 293 0.900 28.295 8.293 2.384 -99.200 -91.000 PHE 297 1.000 24.074 6.525 -9.877 -99.200 -91.000 TYR 332 0.840 44.428 22.113 18.497 -99.200 -91.000 HIS 340 0.900 30.285 14.432 16.353 -99.200 -91.000 PHE 344 1.000 19.048 4.221 8.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xygA1 LYS 15 HA 0.09 -0.07 0.16 -0.75 4.32 3.75 1xygA1 LYS 15 HB2 0.08 -0.03 -0.26 -0.04 1.87 1.63 1xygA1 LYS 15 HB3 0.13 0.02 -0.16 -0.04 1.79 1.74 1xygA1 LYS 15 HG2 0.04 0.03 -0.05 -0.04 1.46 1.44 1xygA1 LYS 15 HG3 0.05 -0.08 -0.07 -0.04 1.46 1.32 1xygA1 LYS 15 HD2 0.06 -0.07 -0.36 -0.04 1.69 1.28 1xygA1 LYS 15 HD3 0.07 -0.02 -0.52 -0.04 1.68 1.17 1xygA1 LYS 15 HE2 0.01 -0.07 -0.06 -0.04 2.99 2.83 1xygA1 LYS 15 HE3 0.03 -0.12 -0.03 -0.04 2.99 2.82 1xygA1 ASP 16 H 0.20 0.08 0.15 -0.55 8.40 8.29 1xygA1 ASP 16 HA 0.11 0.03 0.39 -0.75 4.63 4.41 1xygA1 ASP 16 HB2 0.29 0.01 0.14 -0.04 2.71 3.11 1xygA1 ASP 16 HB3 0.19 -0.02 0.05 -0.04 2.70 2.87 1xygA1 ILE 17 H 0.19 0.60 0.08 -0.55 8.25 8.57 1xygA1 ILE 17 HA 0.04 0.19 1.07 -0.75 4.18 4.72 1xygA1 ILE 17 HB 0.16 -0.03 0.02 -0.04 1.89 2.00 1xygA1 ILE 17 HG12 0.27 -0.07 -0.19 -0.04 1.49 1.47 1xygA1 ILE 17 HG13 0.16 0.01 -0.11 -0.04 1.21 1.23 1xygA1 ILE 17 HG23 -0.39 -0.03 -0.25 -0.04 0.93 0.22 1xygA1 ILE 17 HD13 0.09 0.05 -0.07 -0.04 0.88 0.90 1xygA1 ARG 18 H -0.03 0.15 0.21 -0.55 8.46 8.25 1xygA1 ARG 18 HA -0.00 0.31 0.93 -0.75 4.34 4.82 1xygA1 ARG 18 HB2 -0.02 -0.13 0.27 -0.04 1.90 1.98 1xygA1 ARG 18 HB3 -0.01 0.02 0.12 -0.04 1.80 1.89 1xygA1 ARG 18 HG2 0.01 0.06 -0.03 -0.04 1.67 1.66 1xygA1 ARG 18 HG3 0.01 0.05 -0.11 -0.04 1.67 1.59 1xygA1 ARG 18 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 1xygA1 ARG 18 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20 1xygA1 ILE 19 H -0.02 0.96 0.42 -0.55 8.25 9.07 1xygA1 ILE 19 HA -0.11 0.25 0.98 -0.75 4.18 4.55 1xygA1 ILE 19 HB 0.03 -0.04 -0.20 -0.04 1.89 1.64 1xygA1 ILE 19 HG12 -0.12 0.03 -0.23 -0.04 1.49 1.12 1xygA1 ILE 19 HG13 -0.01 -0.01 -0.21 -0.04 1.21 0.94 1xygA1 ILE 19 HG23 0.13 -0.03 -0.31 -0.04 0.93 0.68 1xygA1 ILE 19 HD13 -0.53 0.01 -0.21 -0.04 0.88 0.10 1xygA1 GLY 20 H -0.02 0.67 0.45 -0.55 8.43 8.99 1xygA1 GLY 20 HA2 0.06 0.20 1.04 -0.51 4.01 4.79 1xygA1 GLY 20 HA3 0.11 0.01 0.32 -0.51 4.01 3.94 1xygA1 LEU 21 H 0.09 0.78 0.33 -0.55 8.37 9.02 1xygA1 LEU 21 HA 0.16 0.26 1.07 -0.75 4.35 5.08 1xygA1 LEU 21 HB2 0.11 0.06 -0.07 -0.04 1.64 1.70 1xygA1 LEU 21 HB3 0.08 -0.01 0.21 -0.04 1.64 1.87 1xygA1 LEU 21 HG 0.07 -0.16 -0.40 -0.04 1.64 1.10 1xygA1 LEU 21 HD13 0.07 0.04 -0.10 -0.04 0.93 0.91 1xygA1 LEU 21 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 1xygA1 LEU 22 H 0.12 0.73 0.26 -0.55 8.37 8.93 1xygA1 LEU 22 HA 0.13 0.03 0.77 -0.75 4.35 4.52 1xygA1 LEU 22 HB2 0.07 0.03 0.22 -0.04 1.64 1.92 1xygA1 LEU 22 HB3 0.08 -0.08 -0.02 -0.04 1.64 1.58 1xygA1 LEU 22 HG 0.30 -0.00 -0.09 -0.04 1.64 1.80 1xygA1 LEU 22 HD13 0.11 0.02 -0.25 -0.04 0.93 0.77 1xygA1 LEU 22 HD23 -0.12 0.01 -0.11 -0.04 0.89 0.63 1xygA1 GLY 23 H 0.07 0.17 0.16 -0.55 8.43 8.29 1xygA1 GLY 23 HA2 0.04 -0.08 0.29 -0.51 4.01 3.76 1xygA1 GLY 23 HA3 0.05 0.12 0.56 -0.51 4.01 4.23 1xygA1 ALA 24 H 0.06 1.02 0.38 -0.55 8.40 9.30 1xygA1 ALA 24 HA 0.07 0.13 0.67 -0.75 4.34 4.46 1xygA1 ALA 24 HB3 0.07 0.03 -0.01 -0.04 1.41 1.46 1xygA1 SER 25 H 0.05 0.00 -0.06 -0.55 8.46 7.91 1xygA1 SER 25 HA 0.13 0.25 0.52 -0.75 4.49 4.63 1xygA1 SER 25 HB2 -0.08 0.09 0.12 -0.04 3.95 4.04 1xygA1 SER 25 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 1xygA1 GLY 26 H 0.10 0.10 -0.38 -0.55 8.43 7.70 1xygA1 GLY 26 HA2 -0.02 0.21 0.75 -0.51 4.01 4.45 1xygA1 GLY 26 HA3 0.02 0.02 0.32 -0.51 4.01 3.86 1xygA1 TYR 27 H -0.06 0.13 0.19 -0.55 8.29 8.00 1xygA1 TYR 27 HA -0.05 0.17 0.43 -0.75 4.56 4.35 1xygA1 TYR 27 HB2 0.02 -0.00 0.15 -0.04 3.06 3.18 1xygA1 TYR 27 HB3 -0.03 0.03 0.01 -0.04 2.98 2.94 1xygA1 TYR 27 HD2 0.04 0.07 0.02 -0.04 7.15 7.24 1xygA1 TYR 27 HE2 0.14 0.15 -0.12 -0.04 6.85 6.97 1xygA1 THR 28 H 0.09 0.10 -0.06 -0.55 8.28 7.87 1xygA1 THR 28 HA -0.01 0.10 0.51 -0.75 4.39 4.24 1xygA1 THR 28 HB -0.01 0.06 0.05 -0.04 4.32 4.38 1xygA1 THR 28 HG23 0.05 0.01 0.06 -0.04 1.22 1.29 1xygA1 GLY 29 H 0.05 0.02 -0.40 -0.55 8.43 7.54 1xygA1 GLY 29 HA2 -0.01 0.07 0.39 -0.51 4.01 3.95 1xygA1 GLY 29 HA3 0.05 0.09 0.29 -0.51 4.01 3.93 1xygA1 ALA 30 H -0.04 0.44 -0.12 -0.55 8.40 8.13 1xygA1 ALA 30 HA -0.16 0.06 0.38 -0.75 4.34 3.86 1xygA1 ALA 30 HB3 -0.68 0.03 0.06 -0.04 1.41 0.77 1xygA1 GLU 31 H -0.09 0.46 -0.27 -0.55 8.60 8.16 1xygA1 GLU 31 HA -0.11 0.03 0.40 -0.75 4.29 3.86 1xygA1 GLU 31 HB2 -0.09 0.07 0.21 -0.04 2.09 2.24 1xygA1 GLU 31 HB3 -0.12 -0.03 -0.03 -0.04 1.99 1.77 1xygA1 GLU 31 HG2 -0.09 0.10 0.04 -0.04 2.34 2.34 1xygA1 GLU 31 HG3 -0.09 -0.08 -0.01 -0.04 2.34 2.12 1xygA1 ILE 32 H -0.12 0.45 -0.21 -0.55 8.25 7.82 1xygA1 ILE 32 HA -0.24 0.04 0.39 -0.75 4.18 3.61 1xygA1 ILE 32 HB -0.12 0.14 0.18 -0.04 1.89 2.05 1xygA1 ILE 32 HG12 -0.23 0.13 0.09 -0.04 1.49 1.45 1xygA1 ILE 32 HG13 -0.29 -0.08 -0.04 -0.04 1.21 0.77 1xygA1 ILE 32 HG23 -0.24 -0.00 -0.19 -0.04 0.93 0.45 1xygA1 ILE 32 HD13 -0.93 -0.00 0.00 -0.04 0.88 -0.09 1xygA1 VAL 33 H -0.07 0.50 -0.15 -0.55 8.24 7.97 1xygA1 VAL 33 HA -0.02 0.01 0.33 -0.75 4.13 3.69 1xygA1 VAL 33 HB -0.06 0.10 0.13 -0.04 2.12 2.26 1xygA1 VAL 33 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 1xygA1 VAL 33 HG23 0.00 0.02 -0.00 -0.04 0.95 0.93 1xygA1 ARG 34 H -0.07 0.52 -0.18 -0.55 8.46 8.18 1xygA1 ARG 34 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1xygA1 ARG 34 HB2 -0.02 -0.03 0.07 -0.04 1.90 1.88 1xygA1 ARG 34 HB3 -0.08 0.04 0.16 -0.04 1.80 1.87 1xygA1 ARG 34 HG2 -0.09 0.05 -0.29 -0.04 1.67 1.30 1xygA1 ARG 34 HG3 -0.01 -0.01 0.00 -0.04 1.67 1.61 1xygA1 ARG 34 HD2 -0.06 0.01 -0.04 -0.04 3.22 3.09 1xygA1 ARG 34 HD3 -0.03 -0.05 -0.04 -0.04 3.22 3.06 1xygA1 LEU 35 H -0.08 0.64 -0.07 -0.55 8.37 8.31 1xygA1 LEU 35 HA -0.02 0.01 0.43 -0.75 4.35 4.02 1xygA1 LEU 35 HB2 -0.09 0.06 0.15 -0.04 1.64 1.73 1xygA1 LEU 35 HB3 0.01 0.06 0.01 -0.04 1.64 1.68 1xygA1 LEU 35 HG -0.16 0.06 0.03 -0.04 1.64 1.52 1xygA1 LEU 35 HD13 -0.14 -0.05 -0.19 -0.04 0.93 0.51 1xygA1 LEU 35 HD23 -0.28 -0.00 -0.01 -0.04 0.89 0.56 1xygA1 LEU 36 H -0.00 0.57 -0.13 -0.55 8.37 8.26 1xygA1 LEU 36 HA 0.13 0.03 0.47 -0.75 4.35 4.22 1xygA1 LEU 36 HB2 0.03 0.04 0.03 -0.04 1.64 1.70 1xygA1 LEU 36 HB3 0.07 0.02 -0.03 -0.04 1.64 1.65 1xygA1 LEU 36 HG -0.01 0.15 0.01 -0.04 1.64 1.75 1xygA1 LEU 36 HD13 0.15 -0.04 -0.19 -0.04 0.93 0.80 1xygA1 LEU 36 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.87 1xygA1 ALA 37 H 0.04 0.35 -0.41 -0.55 8.40 7.82 1xygA1 ALA 37 HA 0.03 -0.01 0.37 -0.75 4.34 3.97 1xygA1 ALA 37 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 1xygA1 ASN 38 H 0.08 0.24 -0.27 -0.55 8.53 8.04 1xygA1 ASN 38 HA 0.01 0.24 0.92 -0.75 4.76 5.17 1xygA1 ASN 38 HB2 0.02 0.01 0.06 -0.04 2.88 2.93 1xygA1 ASN 38 HB3 -0.03 -0.06 0.17 -0.04 2.79 2.82 1xygA1 ASN 38 HD21 0.04 -0.03 -0.05 -0.04 7.03 6.95 1xygA1 ASN 38 HD22 0.08 0.01 -0.02 -0.04 7.74 7.78 1xygA1 HIS 39 H 0.12 0.53 -0.30 -0.55 8.41 8.21 1xygA1 HIS 39 HA -0.11 -0.02 0.61 -0.75 4.63 4.36 1xygA1 HIS 39 HB2 -0.02 0.08 0.17 -0.04 3.26 3.45 1xygA1 HIS 39 HB3 -0.02 0.24 0.25 -0.04 3.20 3.63 1xygA1 HIS 39 HD2 -0.09 0.12 -0.10 -0.04 6.97 6.85 1xygA1 HIS 39 HE1 -1.38 0.04 -0.07 -0.04 7.75 6.30 1xygA1 PRO 40 HA -0.18 0.15 0.41 -0.51 4.44 4.32 1xygA1 PRO 40 HB2 -0.69 0.01 0.04 -0.04 2.28 1.60 1xygA1 PRO 40 HB3 -0.26 0.03 0.13 -0.04 2.02 1.88 1xygA1 PRO 40 HG2 -0.59 -0.01 0.07 -0.04 2.03 1.46 1xygA1 PRO 40 HG3 -0.29 -0.01 0.10 -0.04 2.03 1.78 1xygA1 PRO 40 HD2 -0.72 0.00 0.24 -0.04 3.68 3.16 1xygA1 PRO 40 HD3 -0.27 0.24 0.31 -0.04 3.65 3.88 1xygA1 HIS 41 H 0.20 -0.03 -0.27 -0.55 8.41 7.76 1xygA1 HIS 41 HA 0.09 0.24 1.13 -0.75 4.63 5.33 1xygA1 HIS 41 HB2 -0.46 0.02 -0.03 -0.04 3.26 2.74 1xygA1 HIS 41 HB3 0.02 -0.03 0.05 -0.04 3.20 3.19 1xygA1 HIS 41 HD2 0.01 0.00 -0.04 -0.04 6.97 6.89 1xygA1 HIS 41 HE1 0.08 -0.01 -0.04 -0.04 7.75 7.74 1xygA1 PHE 42 H 0.06 0.01 -0.03 -0.55 8.34 7.83 1xygA1 PHE 42 HA -0.12 0.21 0.87 -0.75 4.62 4.82 1xygA1 PHE 42 HB2 -0.73 -0.01 0.03 -0.04 3.15 2.40 1xygA1 PHE 42 HB3 -0.22 -0.03 -0.10 -0.04 3.06 2.67 1xygA1 PHE 42 HD2 -0.30 0.03 -0.35 -0.04 7.28 6.62 1xygA1 PHE 42 HE2 -0.41 0.03 -0.20 -0.04 7.38 6.76 1xygA1 PHE 42 HZ -0.12 0.11 -0.15 -0.04 7.32 7.12 1xygA1 GLN 43 H 0.07 0.59 0.27 -0.55 8.47 8.86 1xygA1 GLN 43 HA 0.06 0.18 0.86 -0.75 4.36 4.70 1xygA1 GLN 43 HB2 0.06 0.09 -0.17 -0.04 2.15 2.09 1xygA1 GLN 43 HB3 0.05 0.09 0.01 -0.04 2.02 2.13 1xygA1 GLN 43 HG2 0.03 -0.05 -0.49 -0.04 2.40 1.85 1xygA1 GLN 43 HG3 0.03 -0.03 0.00 -0.04 2.39 2.35 1xygA1 GLN 43 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 1xygA1 GLN 43 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1xygA1 VAL 44 H 0.04 0.20 0.09 -0.55 8.24 8.02 1xygA1 VAL 44 HA 0.03 0.07 0.64 -0.75 4.13 4.12 1xygA1 VAL 44 HB 0.03 0.04 0.13 -0.04 2.12 2.27 1xygA1 VAL 44 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.76 1xygA1 VAL 44 HG23 0.05 -0.00 -0.07 -0.04 0.95 0.88 1xygA1 THR 45 H 0.01 0.52 0.43 -0.55 8.28 8.69 1xygA1 THR 45 HA 0.01 0.22 0.98 -0.75 4.39 4.85 1xygA1 THR 45 HB -0.00 -0.03 0.11 -0.04 4.32 4.36 1xygA1 THR 45 HG23 0.01 0.04 -0.13 -0.04 1.22 1.10 1xygA1 LEU 46 H 0.01 0.31 0.27 -0.55 8.37 8.41 1xygA1 LEU 46 HA -0.02 0.16 0.79 -0.75 4.35 4.52 1xygA1 LEU 46 HB2 -0.05 0.16 -0.22 -0.04 1.64 1.48 1xygA1 LEU 46 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.57 1xygA1 LEU 46 HG -0.08 -0.11 -0.35 -0.04 1.64 1.06 1xygA1 LEU 46 HD13 -0.11 -0.02 0.02 -0.04 0.93 0.78 1xygA1 LEU 46 HD23 -0.33 0.00 -0.22 -0.04 0.89 0.30 1xygA1 MET 47 H -0.01 0.30 0.10 -0.55 8.47 8.31 1xygA1 MET 47 HA 0.05 0.25 1.07 -0.75 4.52 5.13 1xygA1 MET 47 HB2 0.02 0.05 -0.11 -0.04 2.15 2.08 1xygA1 MET 47 HB3 0.04 -0.07 -0.07 -0.04 2.03 1.89 1xygA1 MET 47 HG2 0.04 0.05 -0.12 -0.04 2.63 2.56 1xygA1 MET 47 HG3 0.02 -0.00 -0.45 -0.04 2.56 2.09 1xygA1 MET 47 HE3 0.02 -0.02 -0.14 -0.04 2.10 1.92 1xygA1 THR 48 H 0.06 0.66 0.40 -0.55 8.28 8.85 1xygA1 THR 48 HA 0.02 0.39 1.02 -0.75 4.39 5.07 1xygA1 THR 48 HB 0.09 -0.35 0.32 -0.04 4.32 4.34 1xygA1 THR 48 HG23 0.06 0.00 -0.10 -0.04 1.22 1.14 1xygA1 ALA 49 H 0.02 0.79 0.36 -0.55 8.40 9.02 1xygA1 ALA 49 HA 0.02 -0.06 0.71 -0.75 4.34 4.26 1xygA1 ALA 49 HB3 0.00 0.02 -0.26 -0.04 1.41 1.14 1xygA1 ASP 50 H -0.00 0.07 0.09 -0.55 8.40 8.01 1xygA1 ASP 50 HA 0.01 0.20 0.78 -0.75 4.63 4.87 1xygA1 ASP 50 HB2 0.00 -0.00 0.10 -0.04 2.71 2.77 1xygA1 ASP 50 HB3 -0.01 -0.15 0.26 -0.04 2.70 2.76 1xygA1 ARG 51 H -0.02 0.10 0.15 -0.55 8.46 8.15 1xygA1 ARG 51 HA -0.01 0.17 0.47 -0.75 4.34 4.21 1xygA1 ARG 51 HB2 -0.03 0.00 0.05 -0.04 1.90 1.88 1xygA1 ARG 51 HB3 -0.02 0.10 0.09 -0.04 1.80 1.93 1xygA1 ARG 51 HG2 -0.01 0.05 0.06 -0.04 1.67 1.72 1xygA1 ARG 51 HG3 -0.02 -0.13 0.14 -0.04 1.67 1.62 1xygA1 ARG 51 HD2 -0.03 0.02 0.04 -0.04 3.22 3.20 1xygA1 ARG 51 HD3 -0.02 0.06 0.04 -0.04 3.22 3.26 1xygA1 LYS 52 H -0.03 -0.12 -0.27 -0.55 8.42 7.45 1xygA1 LYS 52 HA -0.03 0.31 0.64 -0.75 4.32 4.49 1xygA1 LYS 52 HB2 -0.05 -0.13 -0.01 -0.04 1.87 1.64 1xygA1 LYS 52 HB3 -0.05 0.05 0.07 -0.04 1.79 1.82 1xygA1 LYS 52 HG2 -0.06 0.12 -0.09 -0.04 1.46 1.39 1xygA1 LYS 52 HG3 -0.05 -0.15 -0.11 -0.04 1.46 1.11 1xygA1 LYS 52 HD2 -0.12 -0.07 0.01 -0.04 1.69 1.46 1xygA1 LYS 52 HD3 -0.13 0.05 -0.02 -0.04 1.68 1.54 1xygA1 LYS 52 HE2 -0.09 0.06 -0.02 -0.04 2.99 2.90 1xygA1 LYS 52 HE3 -0.09 -0.08 -0.01 -0.04 2.99 2.77 1xygA1 ALA 53 H -0.01 0.30 -0.80 -0.55 8.40 7.35 1xygA1 ALA 53 HA -0.01 -0.04 0.13 -0.75 4.34 3.68 1xygA1 ALA 53 HB3 -0.00 0.05 -0.15 -0.04 1.41 1.27 1xygA1 GLY 54 H -0.01 0.71 0.08 -0.55 8.43 8.67 1xygA1 GLY 54 HA2 -0.01 0.04 0.37 -0.51 4.01 3.91 1xygA1 GLY 54 HA3 -0.01 0.07 0.52 -0.51 4.01 4.08 1xygA1 GLN 55 H -0.01 0.30 -0.59 -0.55 8.47 7.62 1xygA1 GLN 55 HA -0.01 0.12 0.71 -0.75 4.36 4.43 1xygA1 GLN 55 HB2 -0.02 0.22 0.04 -0.04 2.15 2.34 1xygA1 GLN 55 HB3 -0.02 0.00 -0.01 -0.04 2.02 1.94 1xygA1 GLN 55 HG2 -0.02 -0.01 -0.05 -0.04 2.40 2.28 1xygA1 GLN 55 HG3 -0.02 0.09 -0.18 -0.04 2.39 2.24 1xygA1 GLN 55 HE21 -0.04 -0.04 -0.06 -0.04 6.97 6.79 1xygA1 GLN 55 HE22 -0.03 0.09 -0.02 -0.04 7.69 7.69 1xygA1 SER 56 H -0.01 0.14 0.18 -0.55 8.46 8.22 1xygA1 SER 56 HA -0.00 0.16 0.57 -0.75 4.49 4.46 1xygA1 SER 56 HB2 -0.00 0.11 0.13 -0.04 3.95 4.14 1xygA1 SER 56 HB3 -0.00 -0.09 0.09 -0.04 3.93 3.89 1xygA1 MET 57 H 0.01 0.34 0.11 -0.55 8.47 8.38 1xygA1 MET 57 HA 0.02 0.04 0.43 -0.75 4.52 4.26 1xygA1 MET 57 HB2 0.04 0.11 0.05 -0.04 2.15 2.31 1xygA1 MET 57 HB3 0.04 0.11 -0.07 -0.04 2.03 2.07 1xygA1 MET 57 HG2 0.18 -0.15 0.10 -0.04 2.63 2.73 1xygA1 MET 57 HG3 0.10 -0.03 -0.05 -0.04 2.56 2.55 1xygA1 MET 57 HE3 0.26 -0.06 -0.11 -0.04 2.10 2.15 1xygA1 GLU 58 H 0.01 0.11 -0.39 -0.55 8.60 7.78 1xygA1 GLU 58 HA 0.02 0.13 0.18 -0.75 4.29 3.88 1xygA1 GLU 58 HB2 0.00 -0.05 -0.04 -0.04 2.09 1.96 1xygA1 GLU 58 HB3 0.01 0.04 -0.03 -0.04 1.99 1.97 1xygA1 GLU 58 HG2 0.00 0.00 -0.03 -0.04 2.34 2.28 1xygA1 GLU 58 HG3 0.00 -0.02 -0.07 -0.04 2.34 2.22 1xygA1 SER 59 H -0.00 0.23 -0.59 -0.55 8.46 7.56 1xygA1 SER 59 HA -0.01 0.08 0.41 -0.75 4.49 4.21 1xygA1 SER 59 HB2 -0.03 0.23 0.11 -0.04 3.95 4.21 1xygA1 SER 59 HB3 -0.03 -0.02 -0.01 -0.04 3.93 3.83 1xygA1 VAL 60 H -0.05 0.09 -0.16 -0.55 8.24 7.57 1xygA1 VAL 60 HA -0.21 0.09 0.56 -0.75 4.13 3.82 1xygA1 VAL 60 HB -0.12 0.00 0.08 -0.04 2.12 2.04 1xygA1 VAL 60 HG13 -0.65 -0.03 -0.05 -0.04 0.97 0.20 1xygA1 VAL 60 HG23 -0.09 -0.01 -0.07 -0.04 0.95 0.74 1xygA1 PHE 61 H 0.06 0.80 -0.04 -0.55 8.34 8.60 1xygA1 PHE 61 HA 0.14 0.18 0.84 -0.75 4.62 5.03 1xygA1 PHE 61 HB2 -0.00 0.04 0.12 -0.04 3.15 3.27 1xygA1 PHE 61 HB3 0.08 -0.10 0.09 -0.04 3.06 3.09 1xygA1 PHE 61 HD2 0.14 -0.00 -0.01 -0.04 7.28 7.37 1xygA1 PHE 61 HE2 0.14 -0.00 -0.15 -0.04 7.38 7.32 1xygA1 PHE 61 HZ -0.01 -0.16 -0.32 -0.04 7.32 6.79 1xygA1 PRO 62 HA 0.05 0.04 0.49 -0.51 4.44 4.51 1xygA1 PRO 62 HB2 0.07 -0.03 0.02 -0.04 2.28 2.30 1xygA1 PRO 62 HB3 0.04 0.17 0.14 -0.04 2.02 2.33 1xygA1 PRO 62 HG2 0.13 -0.06 0.01 -0.04 2.03 2.07 1xygA1 PRO 62 HG3 0.06 0.05 0.02 -0.04 2.03 2.12 1xygA1 PRO 62 HD2 0.14 0.13 0.00 -0.04 3.68 3.91 1xygA1 PRO 62 HD3 0.04 0.30 -0.32 -0.04 3.65 3.63 1xygA1 HIS 63 H 0.36 0.08 -0.53 -0.55 8.41 7.77 1xygA1 HIS 63 HA 0.04 0.10 0.43 -0.75 4.63 4.44 1xygA1 HIS 63 HB2 0.02 0.02 0.10 -0.04 3.26 3.36 1xygA1 HIS 63 HB3 0.06 -0.02 0.04 -0.04 3.20 3.24 1xygA1 HIS 63 HD2 -0.03 0.02 -0.13 -0.04 6.97 6.78 1xygA1 HIS 63 HE1 -0.58 -0.03 -0.04 -0.04 7.75 7.05 1xygA1 LEU 64 H -0.20 0.58 -0.36 -0.55 8.37 7.84 1xygA1 LEU 64 HA -0.21 0.16 0.73 -0.75 4.35 4.27 1xygA1 LEU 64 HB2 -0.14 0.14 -0.01 -0.04 1.64 1.60 1xygA1 LEU 64 HB3 -0.13 -0.03 0.10 -0.04 1.64 1.54 1xygA1 LEU 64 HG -1.18 -0.08 -0.10 -0.04 1.64 0.23 1xygA1 LEU 64 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 1xygA1 LEU 64 HD23 -0.23 0.03 -0.09 -0.04 0.89 0.56 1xygA1 ARG 65 H -0.02 0.39 -0.35 -0.55 8.46 7.93 1xygA1 ARG 65 HA -0.01 0.06 0.32 -0.75 4.34 3.95 1xygA1 ARG 65 HB2 0.00 -0.04 0.12 -0.04 1.90 1.95 1xygA1 ARG 65 HB3 0.01 0.06 0.16 -0.04 1.80 1.99 1xygA1 ARG 65 HG2 0.02 0.08 0.05 -0.04 1.67 1.78 1xygA1 ARG 65 HG3 0.01 -0.03 -0.11 -0.04 1.67 1.49 1xygA1 ARG 65 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.11 1xygA1 ARG 65 HD3 0.01 0.02 -0.19 -0.04 3.22 3.01 1xygA1 ALA 66 H -0.01 0.08 -0.45 -0.55 8.40 7.48 1xygA1 ALA 66 HA 0.00 0.08 0.48 -0.75 4.34 4.15 1xygA1 ALA 66 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 1xygA1 GLN 67 H -0.02 0.35 -0.22 -0.55 8.47 8.04 1xygA1 GLN 67 HA -0.00 0.16 0.76 -0.75 4.36 4.52 1xygA1 GLN 67 HB2 -0.02 0.05 0.03 -0.04 2.15 2.16 1xygA1 GLN 67 HB3 -0.01 0.01 -0.06 -0.04 2.02 1.93 1xygA1 GLN 67 HG2 -0.00 0.07 -0.05 -0.04 2.40 2.37 1xygA1 GLN 67 HG3 -0.02 -0.09 -0.05 -0.04 2.39 2.18 1xygA1 GLN 67 HE21 0.00 0.08 0.00 -0.04 6.97 7.01 1xygA1 GLN 67 HE22 0.00 0.04 -0.00 -0.04 7.69 7.69 1xygA1 LYS 68 H 0.00 0.21 0.09 -0.55 8.42 8.16 1xygA1 LYS 68 HA 0.00 0.10 0.75 -0.75 4.32 4.42 1xygA1 LYS 68 HB2 0.00 0.01 0.21 -0.04 1.87 2.05 1xygA1 LYS 68 HB3 0.00 0.00 0.06 -0.04 1.79 1.82 1xygA1 LYS 68 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 1xygA1 LYS 68 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.40 1xygA1 LYS 68 HD2 0.00 -0.02 -0.82 -0.04 1.69 0.81 1xygA1 LYS 68 HD3 0.00 0.03 -0.06 -0.04 1.68 1.62 1xygA1 LYS 68 HE2 0.00 -0.06 -0.04 -0.04 2.99 2.86 1xygA1 LYS 68 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.83 1xygA1 LEU 69 H 0.00 0.15 0.01 -0.55 8.37 7.98 1xygA1 LEU 69 HA 0.01 0.30 0.89 -0.75 4.35 4.80 1xygA1 LEU 69 HB2 0.01 -0.11 -0.04 -0.04 1.64 1.45 1xygA1 LEU 69 HB3 0.01 0.03 0.02 -0.04 1.64 1.66 1xygA1 LEU 69 HG -0.00 -0.05 -0.38 -0.04 1.64 1.16 1xygA1 LEU 69 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.77 1xygA1 LEU 69 HD23 0.01 0.04 -0.08 -0.04 0.89 0.82 1xygA1 PRO 70 HA -0.00 0.08 0.42 -0.51 4.44 4.43 1xygA1 PRO 70 HB2 -0.00 -0.06 -0.15 -0.04 2.28 2.03 1xygA1 PRO 70 HB3 -0.01 0.08 0.07 -0.04 2.02 2.13 1xygA1 PRO 70 HG2 0.00 -0.09 -0.44 -0.04 2.03 1.46 1xygA1 PRO 70 HG3 0.00 0.15 -0.02 -0.04 2.03 2.12 1xygA1 PRO 70 HD2 0.01 -0.02 -0.01 -0.04 3.68 3.62 1xygA1 PRO 70 HD3 0.01 0.26 0.16 -0.04 3.65 4.03 1xygA1 THR 71 H -0.01 0.13 0.14 -0.55 8.28 7.99 1xygA1 THR 71 HA -0.00 0.02 0.50 -0.75 4.39 4.15 1xygA1 THR 71 HB -0.01 -0.02 0.05 -0.04 4.32 4.30 1xygA1 THR 71 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.03 1xygA1 LEU 72 H -0.00 0.40 0.12 -0.55 8.37 8.35 1xygA1 LEU 72 HA 0.00 0.20 0.50 -0.75 4.35 4.31 1xygA1 LEU 72 HB2 -0.00 0.05 0.13 -0.04 1.64 1.78 1xygA1 LEU 72 HB3 0.00 -0.13 -0.10 -0.04 1.64 1.38 1xygA1 LEU 72 HG 0.01 0.05 -0.05 -0.04 1.64 1.62 1xygA1 LEU 72 HD13 0.00 -0.01 -0.20 -0.04 0.93 0.68 1xygA1 LEU 72 HD23 0.03 -0.02 -0.31 -0.04 0.89 0.55 1xygA1 VAL 73 H -0.01 0.55 0.42 -0.55 8.24 8.65 1xygA1 VAL 73 HA -0.01 0.16 0.96 -0.75 4.13 4.49 1xygA1 VAL 73 HB -0.03 -0.06 0.09 -0.04 2.12 2.07 1xygA1 VAL 73 HG13 -0.03 0.07 -0.12 -0.04 0.97 0.84 1xygA1 VAL 73 HG23 -0.06 0.05 -0.24 -0.04 0.95 0.66 1xygA1 SER 74 H -0.01 0.18 0.16 -0.55 8.46 8.25 1xygA1 SER 74 HA 0.01 0.26 0.79 -0.75 4.49 4.80 1xygA1 SER 74 HB2 0.00 0.13 0.13 -0.04 3.95 4.17 1xygA1 SER 74 HB3 -0.00 0.01 0.14 -0.04 3.93 4.04 1xygA1 VAL 75 H 0.04 0.18 0.18 -0.55 8.24 8.08 1xygA1 VAL 75 HA 0.10 0.08 0.33 -0.75 4.13 3.89 1xygA1 VAL 75 HB 0.06 -0.01 0.05 -0.04 2.12 2.18 1xygA1 VAL 75 HG13 0.15 0.03 -0.12 -0.04 0.97 1.00 1xygA1 VAL 75 HG23 0.08 -0.01 0.02 -0.04 0.95 0.99 1xygA1 LYS 76 H 0.03 0.01 -0.24 -0.55 8.42 7.67 1xygA1 LYS 76 HA 0.05 0.15 0.40 -0.75 4.32 4.16 1xygA1 LYS 76 HB2 0.01 -0.05 0.01 -0.04 1.87 1.81 1xygA1 LYS 76 HB3 0.02 0.08 0.03 -0.04 1.79 1.88 1xygA1 LYS 76 HG2 0.03 0.07 0.01 -0.04 1.46 1.52 1xygA1 LYS 76 HG3 0.03 -0.12 0.03 -0.04 1.46 1.35 1xygA1 LYS 76 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1xygA1 LYS 76 HD3 0.02 0.05 0.00 -0.04 1.68 1.71 1xygA1 LYS 76 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1xygA1 LYS 76 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.91 1xygA1 ASP 77 H -0.00 0.24 -0.41 -0.55 8.40 7.67 1xygA1 ASP 77 HA -0.02 0.24 0.84 -0.75 4.63 4.94 1xygA1 ASP 77 HB2 -0.02 -0.12 0.09 -0.04 2.71 2.62 1xygA1 ASP 77 HB3 -0.03 0.03 0.16 -0.04 2.70 2.82 1xygA1 ALA 78 H -0.07 0.31 -0.26 -0.55 8.40 7.84 1xygA1 ALA 78 HA -0.21 0.08 0.63 -0.75 4.34 4.09 1xygA1 ALA 78 HB3 -0.43 0.01 -0.08 -0.04 1.41 0.86 1xygA1 ASP 79 H -0.24 0.20 0.11 -0.55 8.40 7.91 1xygA1 ASP 79 HA -0.12 0.17 0.78 -0.75 4.63 4.70 1xygA1 ASP 79 HB2 -0.08 0.08 0.06 -0.04 2.71 2.73 1xygA1 ASP 79 HB3 -0.10 0.02 0.20 -0.04 2.70 2.77 1xygA1 PHE 80 H 0.01 0.29 0.07 -0.55 8.34 8.17 1xygA1 PHE 80 HA -0.02 0.12 0.46 -0.75 4.62 4.43 1xygA1 PHE 80 HB2 -0.01 0.05 0.07 -0.04 3.15 3.22 1xygA1 PHE 80 HB3 -0.02 0.07 0.08 -0.04 3.06 3.15 1xygA1 PHE 80 HD2 -0.01 0.06 -0.07 -0.04 7.28 7.22 1xygA1 PHE 80 HE2 -0.00 0.00 -0.13 -0.04 7.38 7.21 1xygA1 PHE 80 HZ 0.00 -0.13 -0.13 -0.04 7.32 7.03 1xygA1 SER 81 H 0.03 0.07 -0.33 -0.55 8.46 7.68 1xygA1 SER 81 HA 0.04 0.19 0.56 -0.75 4.49 4.52 1xygA1 SER 81 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 1xygA1 SER 81 HB3 0.03 -0.04 0.06 -0.04 3.93 3.93 1xygA1 THR 82 H -0.01 0.12 -0.49 -0.55 8.28 7.35 1xygA1 THR 82 HA -0.01 0.15 0.58 -0.75 4.39 4.35 1xygA1 THR 82 HB -0.06 0.09 0.03 -0.04 4.32 4.33 1xygA1 THR 82 HG23 -0.03 -0.01 0.07 -0.04 1.22 1.22 1xygA1 VAL 83 H 0.03 0.29 -0.41 -0.55 8.24 7.60 1xygA1 VAL 83 HA -0.01 0.19 0.88 -0.75 4.13 4.44 1xygA1 VAL 83 HB -0.00 0.12 -0.01 -0.04 2.12 2.19 1xygA1 VAL 83 HG13 0.00 -0.05 -0.42 -0.04 0.97 0.47 1xygA1 VAL 83 HG23 0.13 -0.04 -0.15 -0.04 0.95 0.85 1xygA1 ASP 84 H -0.05 0.57 0.37 -0.55 8.40 8.74 1xygA1 ASP 84 HA -0.04 0.18 0.80 -0.75 4.63 4.81 1xygA1 ASP 84 HB2 -0.10 -0.04 0.19 -0.04 2.71 2.71 1xygA1 ASP 84 HB3 -0.06 0.05 0.10 -0.04 2.70 2.75 1xygA1 ALA 85 H -0.15 0.31 0.31 -0.55 8.40 8.32 1xygA1 ALA 85 HA -0.17 0.23 0.90 -0.75 4.34 4.54 1xygA1 ALA 85 HB3 -0.36 0.01 -0.00 -0.04 1.41 1.01 1xygA1 VAL 86 H -0.25 0.71 0.37 -0.55 8.24 8.52 1xygA1 VAL 86 HA -0.11 0.22 1.15 -0.75 4.13 4.64 1xygA1 VAL 86 HB -0.14 0.07 -0.02 -0.04 2.12 1.99 1xygA1 VAL 86 HG13 -0.06 -0.05 -0.34 -0.04 0.97 0.48 1xygA1 VAL 86 HG23 0.02 -0.02 -0.23 -0.04 0.95 0.68 1xygA1 PHE 87 H 0.08 0.67 0.41 -0.55 8.34 8.95 1xygA1 PHE 87 HA -0.03 0.29 0.98 -0.75 4.62 5.11 1xygA1 PHE 87 HB2 -0.01 -0.02 0.18 -0.04 3.15 3.25 1xygA1 PHE 87 HB3 -0.01 -0.06 -0.02 -0.04 3.06 2.93 1xygA1 PHE 87 HD2 -0.03 0.00 -0.05 -0.04 7.28 7.16 1xygA1 PHE 87 HE2 -0.03 0.07 -0.29 -0.04 7.38 7.09 1xygA1 PHE 87 HZ 0.03 0.04 -0.12 -0.04 7.32 7.23 1xygA1 CYS 88 H 0.12 0.66 0.36 -0.55 8.50 9.10 1xygA1 CYS 88 HA 0.08 0.16 1.17 -0.75 4.58 5.24 1xygA1 CYS 88 HB2 0.01 0.11 -0.05 -0.04 2.97 3.00 1xygA1 CYS 88 HB3 0.05 -0.06 0.23 -0.04 2.97 3.15 1xygA1 CYS 89 H 0.07 0.85 0.28 -0.55 8.50 9.15 1xygA1 CYS 89 HA 0.06 0.14 0.93 -0.75 4.58 4.96 1xygA1 CYS 89 HB2 0.05 0.31 0.16 -0.04 2.97 3.45 1xygA1 CYS 89 HB3 0.04 -0.17 0.18 -0.04 2.97 2.98 1xygA1 LEU 90 H 0.05 0.02 -0.12 -0.55 8.37 7.77 1xygA1 LEU 90 HA 0.01 0.11 0.63 -0.75 4.35 4.35 1xygA1 LEU 90 HB2 0.03 -0.08 0.01 -0.04 1.64 1.56 1xygA1 LEU 90 HB3 0.01 0.05 0.07 -0.04 1.64 1.74 1xygA1 LEU 90 HG 0.04 0.03 -0.15 -0.04 1.64 1.53 1xygA1 LEU 90 HD13 0.03 0.00 -0.11 -0.04 0.93 0.82 1xygA1 LEU 90 HD23 0.03 -0.00 -0.14 -0.04 0.89 0.74 1xygA1 PRO 91 HA -0.26 0.14 0.58 -0.51 4.44 4.39 1xygA1 PRO 91 HB2 -0.04 0.07 -0.07 -0.04 2.28 2.20 1xygA1 PRO 91 HB3 -0.12 0.07 0.11 -0.04 2.02 2.04 1xygA1 PRO 91 HG2 -0.03 0.06 0.05 -0.04 2.03 2.07 1xygA1 PRO 91 HG3 -0.06 0.06 0.02 -0.04 2.03 2.02 1xygA1 PRO 91 HD2 -0.01 0.09 0.14 -0.04 3.68 3.85 1xygA1 PRO 91 HD3 -0.01 0.11 0.20 -0.04 3.65 3.90 1xygA1 HIS 92 H -0.49 0.20 0.16 -0.55 8.41 7.73 1xygA1 HIS 92 HA -0.01 -0.15 0.54 -0.75 4.63 4.26 1xygA1 HIS 92 HB2 0.15 0.14 0.17 -0.04 3.26 3.68 1xygA1 HIS 92 HB3 -0.02 0.03 0.07 -0.04 3.20 3.24 1xygA1 HIS 92 HD2 0.19 0.09 0.08 -0.04 6.97 7.28 1xygA1 HIS 92 HE1 0.12 0.16 0.06 -0.04 7.75 8.06 1xygA1 GLY 93 H 0.04 -0.09 0.26 -0.55 8.43 8.09 1xygA1 GLY 93 HA2 0.06 0.04 0.28 -0.51 4.01 3.88 1xygA1 GLY 93 HA3 0.07 0.33 0.80 -0.51 4.01 4.71 1xygA1 THR 94 H 0.01 -0.25 0.19 -0.55 8.28 7.68 1xygA1 THR 94 HA 0.01 0.26 0.80 -0.75 4.39 4.70 1xygA1 THR 94 HB 0.01 0.03 -0.00 -0.04 4.32 4.32 1xygA1 THR 94 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.12 1xygA1 THR 95 H 0.01 0.02 0.19 -0.55 8.28 7.95 1xygA1 THR 95 HA 0.04 0.11 0.33 -0.75 4.39 4.11 1xygA1 THR 95 HB -0.00 -0.12 0.07 -0.04 4.32 4.23 1xygA1 THR 95 HG23 0.18 0.04 -0.16 -0.04 1.22 1.24 1xygA1 GLN 96 H -0.13 0.00 -0.25 -0.55 8.47 7.55 1xygA1 GLN 96 HA 0.02 0.15 0.29 -0.75 4.36 4.06 1xygA1 GLN 96 HB2 -0.24 -0.03 -0.01 -0.04 2.15 1.83 1xygA1 GLN 96 HB3 -0.17 0.07 -0.23 -0.04 2.02 1.64 1xygA1 GLN 96 HG2 -0.97 0.09 -0.11 -0.04 2.40 1.37 1xygA1 GLN 96 HG3 -1.08 -0.06 -0.11 -0.04 2.39 1.10 1xygA1 GLN 96 HE21 -2.37 0.01 0.02 -0.04 6.97 4.60 1xygA1 GLN 96 HE22 -1.53 0.53 0.11 -0.04 7.69 6.75 1xygA1 GLU 97 H -0.01 0.14 -0.18 -0.55 8.60 8.00 1xygA1 GLU 97 HA 0.03 0.18 0.44 -0.75 4.29 4.18 1xygA1 GLU 97 HB2 0.02 0.06 0.04 -0.04 2.09 2.17 1xygA1 GLU 97 HB3 0.01 -0.00 0.04 -0.04 1.99 2.00 1xygA1 GLU 97 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 1xygA1 GLU 97 HG3 0.01 0.03 -0.11 -0.04 2.34 2.23 1xygA1 ILE 98 H 0.02 0.21 -0.27 -0.55 8.25 7.66 1xygA1 ILE 98 HA -0.00 0.12 0.38 -0.75 4.18 3.93 1xygA1 ILE 98 HB 0.01 -0.03 0.03 -0.04 1.89 1.85 1xygA1 ILE 98 HG12 0.02 0.03 -0.05 -0.04 1.49 1.45 1xygA1 ILE 98 HG13 0.02 0.03 -0.02 -0.04 1.21 1.20 1xygA1 ILE 98 HG23 -0.06 0.01 -0.26 -0.04 0.93 0.57 1xygA1 ILE 98 HD13 0.03 -0.04 -0.12 -0.04 0.88 0.70 1xygA1 ILE 99 H 0.05 0.49 -0.10 -0.55 8.25 8.14 1xygA1 ILE 99 HA -0.10 0.07 0.39 -0.75 4.18 3.78 1xygA1 ILE 99 HB 0.21 0.06 0.06 -0.04 1.89 2.17 1xygA1 ILE 99 HG12 -0.05 0.01 -0.06 -0.04 1.49 1.34 1xygA1 ILE 99 HG13 0.06 -0.00 0.05 -0.04 1.21 1.28 1xygA1 ILE 99 HG23 -0.20 0.02 -0.22 -0.04 0.93 0.49 1xygA1 ILE 99 HD13 0.09 -0.04 -0.12 -0.04 0.88 0.77 1xygA1 LYS 100 H 0.07 0.36 -0.28 -0.55 8.42 8.01 1xygA1 LYS 100 HA 0.01 0.04 0.36 -0.75 4.32 3.97 1xygA1 LYS 100 HB2 0.10 0.06 0.13 -0.04 1.87 2.12 1xygA1 LYS 100 HB3 0.04 0.07 0.06 -0.04 1.79 1.91 1xygA1 LYS 100 HG2 0.02 0.05 -0.03 -0.04 1.46 1.47 1xygA1 LYS 100 HG3 0.05 -0.08 0.08 -0.04 1.46 1.47 1xygA1 LYS 100 HD2 0.04 -0.10 0.03 -0.04 1.69 1.62 1xygA1 LYS 100 HD3 0.07 0.01 0.11 -0.04 1.68 1.83 1xygA1 LYS 100 HE2 0.03 0.04 0.01 -0.04 2.99 3.03 1xygA1 LYS 100 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1xygA1 GLU 101 H -0.01 0.21 -0.54 -0.55 8.60 7.71 1xygA1 GLU 101 HA -0.01 0.11 0.62 -0.75 4.29 4.26 1xygA1 GLU 101 HB2 -0.00 0.05 0.06 -0.04 2.09 2.15 1xygA1 GLU 101 HB3 0.01 -0.07 0.12 -0.04 1.99 2.00 1xygA1 GLU 101 HG2 0.01 0.24 0.06 -0.04 2.34 2.61 1xygA1 GLU 101 HG3 0.01 -0.10 0.01 -0.04 2.34 2.22 1xygA1 LEU 102 H -0.08 0.30 -0.49 -0.55 8.37 7.56 1xygA1 LEU 102 HA -0.13 0.00 0.51 -0.75 4.35 3.98 1xygA1 LEU 102 HB2 -0.15 0.18 0.07 -0.04 1.64 1.70 1xygA1 LEU 102 HB3 -0.20 0.05 -0.03 -0.04 1.64 1.41 1xygA1 LEU 102 HG -0.26 0.22 -0.02 -0.04 1.64 1.54 1xygA1 LEU 102 HD13 -0.28 -0.05 -0.10 -0.04 0.93 0.47 1xygA1 LEU 102 HD23 -0.93 -0.03 -0.06 -0.04 0.89 -0.17 1xygA1 PRO 103 HA -0.01 0.00 0.41 -0.51 4.44 4.33 1xygA1 PRO 103 HB2 0.00 0.07 -0.00 -0.04 2.28 2.31 1xygA1 PRO 103 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 1xygA1 PRO 103 HG2 0.11 -0.02 -0.15 -0.04 2.03 1.92 1xygA1 PRO 103 HG3 0.05 0.04 0.03 -0.04 2.03 2.11 1xygA1 PRO 103 HD2 -0.05 0.09 0.13 -0.04 3.68 3.81 1xygA1 PRO 103 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 1xygA1 THR 104 H -0.02 0.09 0.17 -0.55 8.28 7.96 1xygA1 THR 104 HA -0.04 0.20 0.43 -0.75 4.39 4.22 1xygA1 THR 104 HB -0.02 -0.04 0.06 -0.04 4.32 4.28 1xygA1 THR 104 HG23 -0.03 0.01 0.06 -0.04 1.22 1.22 1xygA1 ALA 105 H -0.02 -0.03 -0.33 -0.55 8.40 7.48 1xygA1 ALA 105 HA -0.03 0.15 0.55 -0.75 4.34 4.27 1xygA1 ALA 105 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 1xygA1 LEU 106 H -0.05 0.24 -0.48 -0.55 8.37 7.53 1xygA1 LEU 106 HA -0.06 0.34 0.86 -0.75 4.35 4.73 1xygA1 LEU 106 HB2 -0.08 0.14 -0.03 -0.04 1.64 1.62 1xygA1 LEU 106 HB3 -0.10 -0.05 -0.23 -0.04 1.64 1.23 1xygA1 LEU 106 HG -0.01 -0.11 -0.14 -0.04 1.64 1.33 1xygA1 LEU 106 HD13 -0.04 -0.03 -0.09 -0.04 0.93 0.74 1xygA1 LEU 106 HD23 -0.02 0.08 -0.32 -0.04 0.89 0.58 1xygA1 LYS 107 H -0.11 0.36 0.35 -0.55 8.42 8.47 1xygA1 LYS 107 HA -0.10 0.22 0.81 -0.75 4.32 4.50 1xygA1 LYS 107 HB2 -0.14 -0.11 0.22 -0.04 1.87 1.80 1xygA1 LYS 107 HB3 -0.12 0.01 0.03 -0.04 1.79 1.66 1xygA1 LYS 107 HG2 -0.06 0.00 0.01 -0.04 1.46 1.37 1xygA1 LYS 107 HG3 -0.06 0.03 -0.02 -0.04 1.46 1.37 1xygA1 LYS 107 HD2 -0.05 0.14 0.12 -0.04 1.69 1.86 1xygA1 LYS 107 HD3 -0.06 -0.04 0.10 -0.04 1.68 1.64 1xygA1 LYS 107 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.83 1xygA1 LYS 107 HE3 -0.03 -0.09 -0.03 -0.04 2.99 2.80 1xygA1 ILE 108 H -0.12 1.05 0.42 -0.55 8.25 9.04 1xygA1 ILE 108 HA -0.19 0.20 1.24 -0.75 4.18 4.68 1xygA1 ILE 108 HB -0.15 -0.03 0.08 -0.04 1.89 1.75 1xygA1 ILE 108 HG12 -0.15 -0.07 -0.26 -0.04 1.49 0.96 1xygA1 ILE 108 HG13 -0.13 0.14 -0.67 -0.04 1.21 0.51 1xygA1 ILE 108 HG23 -0.12 -0.06 -0.25 -0.04 0.93 0.46 1xygA1 ILE 108 HD13 -0.15 -0.01 -0.13 -0.04 0.88 0.54 1xygA1 VAL 109 H -0.17 0.63 0.31 -0.55 8.24 8.46 1xygA1 VAL 109 HA -0.04 0.26 1.07 -0.75 4.13 4.66 1xygA1 VAL 109 HB -0.06 -0.03 0.20 -0.04 2.12 2.19 1xygA1 VAL 109 HG13 0.14 -0.03 -0.13 -0.04 0.97 0.91 1xygA1 VAL 109 HG23 -0.06 0.03 -0.16 -0.04 0.95 0.72 1xygA1 ASP 110 H -0.00 0.73 0.25 -0.55 8.40 8.84 1xygA1 ASP 110 HA 0.06 -0.02 0.93 -0.75 4.63 4.85 1xygA1 ASP 110 HB2 0.04 0.04 -0.01 -0.04 2.71 2.75 1xygA1 ASP 110 HB3 0.09 0.09 0.12 -0.04 2.70 2.96 1xygA1 LEU 111 H 0.09 0.67 0.42 -0.55 8.37 9.01 1xygA1 LEU 111 HA 0.06 0.19 0.70 -0.75 4.35 4.55 1xygA1 LEU 111 HB2 0.07 0.14 0.21 -0.04 1.64 2.01 1xygA1 LEU 111 HB3 0.06 -0.07 0.09 -0.04 1.64 1.68 1xygA1 LEU 111 HG 0.04 0.07 -0.09 -0.04 1.64 1.62 1xygA1 LEU 111 HD13 0.13 -0.01 -0.11 -0.04 0.93 0.90 1xygA1 LEU 111 HD23 -0.03 -0.04 -0.13 -0.04 0.89 0.66 1xygA1 SER 112 H 0.11 -0.06 -0.14 -0.55 8.46 7.82 1xygA1 SER 112 HA 0.26 0.14 0.43 -0.75 4.49 4.57 1xygA1 SER 112 HB2 0.27 -0.05 -0.03 -0.04 3.95 4.10 1xygA1 SER 112 HB3 0.12 0.08 0.01 -0.04 3.93 4.09 1xygA1 ALA 113 H 0.21 0.06 0.13 -0.55 8.40 8.25 1xygA1 ALA 113 HA 0.03 0.34 0.71 -0.75 4.34 4.67 1xygA1 ALA 113 HB3 -0.25 0.02 0.06 -0.04 1.41 1.20 1xygA1 ASP 114 H -0.03 -0.01 -0.13 -0.55 8.40 7.69 1xygA1 ASP 114 HA -0.26 0.13 0.25 -0.75 4.63 3.99 1xygA1 ASP 114 HB2 -0.17 -0.01 -0.01 -0.04 2.71 2.47 1xygA1 ASP 114 HB3 -0.70 0.08 -0.07 -0.04 2.70 1.97 1xygA1 PHE 115 H 0.06 0.12 -0.59 -0.55 8.34 7.37 1xygA1 PHE 115 HA -0.05 0.26 0.84 -0.75 4.62 4.92 1xygA1 PHE 115 HB2 -0.01 -0.03 -0.17 -0.04 3.15 2.90 1xygA1 PHE 115 HB3 0.01 0.11 -0.04 -0.04 3.06 3.11 1xygA1 PHE 115 HD2 -0.00 0.00 -0.18 -0.04 7.28 7.07 1xygA1 PHE 115 HE2 0.01 0.01 -0.22 -0.04 7.38 7.13 1xygA1 PHE 115 HZ -0.04 0.06 -0.09 -0.04 7.32 7.22 1xygA1 ARG 116 H 0.06 0.33 -0.16 -0.55 8.46 8.15 1xygA1 ARG 116 HA 0.21 0.14 0.40 -0.75 4.34 4.35 1xygA1 ARG 116 HB2 0.09 0.01 0.08 -0.04 1.90 2.04 1xygA1 ARG 116 HB3 0.17 -0.04 -0.04 -0.04 1.80 1.86 1xygA1 ARG 116 HG2 0.22 0.08 -0.25 -0.04 1.67 1.68 1xygA1 ARG 116 HG3 0.11 -0.10 -0.04 -0.04 1.67 1.60 1xygA1 ARG 116 HD2 0.10 -0.09 0.01 -0.04 3.22 3.20 1xygA1 ARG 116 HD3 0.21 -0.14 -0.04 -0.04 3.22 3.20 1xygA1 LEU 117 H 0.08 0.08 -0.15 -0.55 8.37 7.84 1xygA1 LEU 117 HA 0.01 0.10 0.56 -0.75 4.35 4.27 1xygA1 LEU 117 HB2 0.21 0.00 -0.03 -0.04 1.64 1.78 1xygA1 LEU 117 HB3 0.12 -0.04 -0.09 -0.04 1.64 1.59 1xygA1 LEU 117 HG 0.11 -0.03 -0.09 -0.04 1.64 1.60 1xygA1 LEU 117 HD13 0.25 -0.00 -0.16 -0.04 0.93 0.97 1xygA1 LEU 117 HD23 -0.05 -0.01 -0.25 -0.04 0.89 0.54 1xygA1 ARG 118 H 0.01 0.12 0.13 -0.55 8.46 8.17 1xygA1 ARG 118 HA 0.04 0.24 0.50 -0.75 4.34 4.36 1xygA1 ARG 118 HB2 0.00 -0.08 0.04 -0.04 1.90 1.82 1xygA1 ARG 118 HB3 0.01 0.04 0.04 -0.04 1.80 1.85 1xygA1 ARG 118 HG2 0.02 0.16 -0.03 -0.04 1.67 1.78 1xygA1 ARG 118 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 1xygA1 ARG 118 HD2 -0.00 0.05 0.01 -0.04 3.22 3.24 1xygA1 ARG 118 HD3 -0.02 0.03 0.02 -0.04 3.22 3.21 1xygA1 ASN 119 H 0.05 0.04 -0.07 -0.55 8.53 8.00 1xygA1 ASN 119 HA 0.03 0.15 0.62 -0.75 4.76 4.81 1xygA1 ASN 119 HB2 0.04 0.12 0.08 -0.04 2.88 3.08 1xygA1 ASN 119 HB3 0.08 -0.05 0.13 -0.04 2.79 2.91 1xygA1 ASN 119 HD21 0.04 0.03 -0.01 -0.04 7.03 7.05 1xygA1 ASN 119 HD22 0.04 0.09 0.00 -0.04 7.74 7.83 1xygA1 ILE 120 H 0.02 0.29 0.19 -0.55 8.25 8.20 1xygA1 ILE 120 HA 0.14 0.12 0.32 -0.75 4.18 4.00 1xygA1 ILE 120 HB 0.02 -0.03 0.15 -0.04 1.89 1.98 1xygA1 ILE 120 HG12 -0.07 0.11 0.16 -0.04 1.49 1.66 1xygA1 ILE 120 HG13 -0.12 0.01 0.08 -0.04 1.21 1.13 1xygA1 ILE 120 HG23 0.06 -0.00 -0.05 -0.04 0.93 0.89 1xygA1 ILE 120 HD13 -0.44 0.02 -0.03 -0.04 0.88 0.39 1xygA1 ALA 121 H 0.08 0.16 -0.05 -0.55 8.40 8.04 1xygA1 ALA 121 HA 0.10 0.08 0.40 -0.75 4.34 4.16 1xygA1 ALA 121 HB3 0.06 0.03 0.03 -0.04 1.41 1.50 1xygA1 GLU 122 H 0.14 0.08 -0.50 -0.55 8.60 7.78 1xygA1 GLU 122 HA 0.25 0.06 0.38 -0.75 4.29 4.23 1xygA1 GLU 122 HB2 0.14 -0.09 0.05 -0.04 2.09 2.15 1xygA1 GLU 122 HB3 0.18 0.15 0.02 -0.04 1.99 2.30 1xygA1 GLU 122 HG2 0.18 -0.01 -0.06 -0.04 2.34 2.41 1xygA1 GLU 122 HG3 0.30 0.00 0.03 -0.04 2.34 2.64 1xygA1 TYR 123 H 0.31 0.42 -0.16 -0.55 8.29 8.31 1xygA1 TYR 123 HA 0.31 0.00 0.34 -0.75 4.56 4.46 1xygA1 TYR 123 HB2 0.14 0.03 0.01 -0.04 3.06 3.20 1xygA1 TYR 123 HB3 0.18 0.12 0.13 -0.04 2.98 3.37 1xygA1 TYR 123 HD2 -0.05 -0.01 -0.14 -0.04 7.15 6.92 1xygA1 TYR 123 HE2 -0.39 0.01 -0.23 -0.04 6.85 6.19 1xygA1 GLU 124 H 0.24 0.42 -0.23 -0.55 8.60 8.49 1xygA1 GLU 124 HA -0.00 0.18 0.38 -0.75 4.29 4.09 1xygA1 GLU 124 HB2 0.17 0.02 0.09 -0.04 2.09 2.33 1xygA1 GLU 124 HB3 0.08 0.07 0.01 -0.04 1.99 2.10 1xygA1 GLU 124 HG2 0.04 -0.01 -0.27 -0.04 2.34 2.06 1xygA1 GLU 124 HG3 0.12 0.12 -0.71 -0.04 2.34 1.83 1xygA1 GLU 125 H 0.07 0.52 -0.09 -0.55 8.60 8.56 1xygA1 GLU 125 HA -0.10 0.05 0.42 -0.75 4.29 3.91 1xygA1 GLU 125 HB2 -0.21 -0.02 0.06 -0.04 2.09 1.88 1xygA1 GLU 125 HB3 -0.04 0.02 0.10 -0.04 1.99 2.04 1xygA1 GLU 125 HG2 0.15 0.01 0.15 -0.04 2.34 2.61 1xygA1 GLU 125 HG3 -0.31 0.06 -0.12 -0.04 2.34 1.93 1xygA1 TRP 126 H 0.20 0.42 -0.22 -0.55 7.97 7.82 1xygA1 TRP 126 HA -0.17 0.14 0.69 -0.75 4.62 4.53 1xygA1 TRP 126 HB2 -0.07 0.11 0.10 -0.04 3.23 3.33 1xygA1 TRP 126 HB3 -0.36 -0.08 0.04 -0.04 3.23 2.79 1xygA1 TRP 126 HD1 0.01 0.19 0.07 -0.04 7.22 7.45 1xygA1 TRP 126 HE1 0.00 -0.01 -0.01 -0.04 10.20 10.13 1xygA1 TRP 126 HE3 -0.18 -0.04 -0.07 -0.04 7.59 7.26 1xygA1 TRP 126 HZ2 0.00 0.02 -0.00 -0.04 7.44 7.42 1xygA1 TRP 126 HZ3 -0.04 -0.15 -0.22 -0.04 7.13 6.68 1xygA1 TRP 126 HH2 0.01 0.05 0.08 -0.04 7.19 7.29 1xygA1 TYR 127 H -0.05 0.45 -0.11 -0.55 8.29 8.04 1xygA1 TYR 127 HA -0.08 0.18 0.99 -0.75 4.56 4.90 1xygA1 TYR 127 HB2 -1.02 0.28 0.09 -0.04 3.06 2.37 1xygA1 TYR 127 HB3 -0.39 -0.08 0.07 -0.04 2.98 2.53 1xygA1 TYR 127 HD2 -0.14 0.07 0.01 -0.04 7.15 7.04 1xygA1 TYR 127 HE2 -0.11 -0.03 -0.02 -0.04 6.85 6.64 1xygA1 GLY 128 H -0.08 0.32 -0.17 -0.55 8.43 7.97 1xygA1 GLY 128 HA2 -0.05 0.05 0.29 -0.51 4.01 3.79 1xygA1 GLY 128 HA3 -0.03 0.01 0.32 -0.51 4.01 3.79 1xygA1 GLN 129 H -0.03 0.21 -0.13 -0.55 8.47 7.97 1xygA1 GLN 129 HA 0.04 0.08 0.45 -0.75 4.36 4.18 1xygA1 GLN 129 HB2 0.05 -0.02 0.15 -0.04 2.15 2.29 1xygA1 GLN 129 HB3 0.04 0.14 -0.35 -0.04 2.02 1.81 1xygA1 GLN 129 HG2 0.10 -0.07 -0.18 -0.04 2.40 2.21 1xygA1 GLN 129 HG3 0.13 0.17 -0.25 -0.04 2.39 2.40 1xygA1 GLN 129 HE21 0.04 -0.01 0.04 -0.04 6.97 7.00 1xygA1 GLN 129 HE22 0.04 0.03 0.02 -0.04 7.69 7.75 1xygA1 PRO 130 HA 0.16 -0.01 0.45 -0.51 4.44 4.53 1xygA1 PRO 130 HB2 0.07 0.02 -0.04 -0.04 2.28 2.29 1xygA1 PRO 130 HB3 0.08 0.03 0.04 -0.04 2.02 2.13 1xygA1 PRO 130 HG2 0.04 0.06 0.04 -0.04 2.03 2.13 1xygA1 PRO 130 HG3 0.06 0.04 0.01 -0.04 2.03 2.09 1xygA1 PRO 130 HD2 0.06 0.12 0.17 -0.04 3.68 3.99 1xygA1 PRO 130 HD3 0.05 0.17 0.13 -0.04 3.65 3.95 1xygA1 HIS 131 H 0.25 0.10 0.13 -0.55 8.41 8.35 1xygA1 HIS 131 HA -0.17 0.07 0.50 -0.75 4.63 4.27 1xygA1 HIS 131 HB2 0.01 0.07 0.13 -0.04 3.26 3.43 1xygA1 HIS 131 HB3 -0.04 -0.05 0.14 -0.04 3.20 3.21 1xygA1 HIS 131 HD2 -0.37 0.02 -0.05 -0.04 6.97 6.52 1xygA1 HIS 131 HE1 -0.14 0.12 -0.24 -0.04 7.75 7.45 1xygA1 LYS 132 H -0.16 0.14 0.07 -0.55 8.42 7.92 1xygA1 LYS 132 HA 0.06 0.24 0.73 -0.75 4.32 4.60 1xygA1 LYS 132 HB2 -0.04 -0.12 0.00 -0.04 1.87 1.68 1xygA1 LYS 132 HB3 0.01 0.04 0.12 -0.04 1.79 1.92 1xygA1 LYS 132 HG2 0.03 0.03 -0.10 -0.04 1.46 1.38 1xygA1 LYS 132 HG3 0.03 0.18 -0.21 -0.04 1.46 1.42 1xygA1 LYS 132 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1xygA1 LYS 132 HD3 0.02 0.05 -0.03 -0.04 1.68 1.68 1xygA1 LYS 132 HE2 0.01 0.11 -0.04 -0.04 2.99 3.03 1xygA1 LYS 132 HE3 -0.03 -0.20 -0.06 -0.04 2.99 2.66 1xygA1 ALA 133 H 0.47 0.09 -0.44 -0.55 8.40 7.98 1xygA1 ALA 133 HA 0.10 0.20 0.57 -0.75 4.34 4.46 1xygA1 ALA 133 HB3 0.22 0.05 -0.06 -0.04 1.41 1.58 1xygA1 VAL 134 H 0.04 0.24 -0.11 -0.55 8.24 7.87 1xygA1 VAL 134 HA -0.49 0.06 0.30 -0.75 4.13 3.25 1xygA1 VAL 134 HB -0.04 -0.00 0.07 -0.04 2.12 2.10 1xygA1 VAL 134 HG13 -0.09 0.02 -0.12 -0.04 0.97 0.74 1xygA1 VAL 134 HG23 -0.07 0.02 0.04 -0.04 0.95 0.90 1xygA1 GLU 135 H -0.00 0.07 -0.20 -0.55 8.60 7.92 1xygA1 GLU 135 HA -0.02 0.11 0.45 -0.75 4.29 4.08 1xygA1 GLU 135 HB2 0.01 -0.06 0.06 -0.04 2.09 2.07 1xygA1 GLU 135 HB3 -0.00 0.10 -0.09 -0.04 1.99 1.96 1xygA1 GLU 135 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.27 1xygA1 GLU 135 HG3 -0.00 0.06 -0.01 -0.04 2.34 2.35 1xygA1 LEU 136 H 0.05 0.05 -0.13 -0.55 8.37 7.79 1xygA1 LEU 136 HA -0.01 0.09 0.36 -0.75 4.35 4.04 1xygA1 LEU 136 HB2 0.04 -0.01 0.09 -0.04 1.64 1.72 1xygA1 LEU 136 HB3 0.18 0.04 0.05 -0.04 1.64 1.86 1xygA1 LEU 136 HG -0.22 -0.02 -0.20 -0.04 1.64 1.16 1xygA1 LEU 136 HD13 -0.08 0.02 0.01 -0.04 0.93 0.84 1xygA1 LEU 136 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.66 1xygA1 GLN 137 H 0.11 0.34 -0.45 -0.55 8.47 7.92 1xygA1 GLN 137 HA 0.25 -0.01 0.26 -0.75 4.36 4.11 1xygA1 GLN 137 HB2 0.02 -0.12 0.01 -0.04 2.15 2.02 1xygA1 GLN 137 HB3 -0.11 0.26 0.10 -0.04 2.02 2.22 1xygA1 GLN 137 HG2 -0.07 -0.04 -0.03 -0.04 2.40 2.22 1xygA1 GLN 137 HG3 0.03 0.03 -0.23 -0.04 2.39 2.19 1xygA1 GLN 137 HE21 0.21 0.41 -0.13 -0.04 6.97 7.42 1xygA1 GLN 137 HE22 0.11 -0.03 -0.05 -0.04 7.69 7.69 1xygA1 LYS 138 H -0.00 0.41 -0.27 -0.55 8.42 8.00 1xygA1 LYS 138 HA 0.00 0.10 0.54 -0.75 4.32 4.21 1xygA1 LYS 138 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.92 1xygA1 LYS 138 HB3 -0.01 -0.07 0.14 -0.04 1.79 1.80 1xygA1 LYS 138 HG2 -0.02 0.11 0.23 -0.04 1.46 1.73 1xygA1 LYS 138 HG3 -0.01 0.04 0.08 -0.04 1.46 1.52 1xygA1 LYS 138 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1xygA1 LYS 138 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.62 1xygA1 LYS 138 HE2 -0.02 -0.06 0.05 -0.04 2.99 2.92 1xygA1 LYS 138 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1xygA1 GLU 139 H -0.01 0.49 -0.27 -0.55 8.60 8.26 1xygA1 GLU 139 HA -0.01 0.18 0.90 -0.75 4.29 4.60 1xygA1 GLU 139 HB2 -0.03 -0.02 0.18 -0.04 2.09 2.17 1xygA1 GLU 139 HB3 -0.03 -0.06 0.02 -0.04 1.99 1.88 1xygA1 GLU 139 HG2 -0.05 0.22 0.13 -0.04 2.34 2.60 1xygA1 GLU 139 HG3 -0.08 -0.03 -0.17 -0.04 2.34 2.02 1xygA1 VAL 140 H -0.00 0.28 -0.20 -0.55 8.24 7.76 1xygA1 VAL 140 HA -0.06 0.22 0.62 -0.75 4.13 4.15 1xygA1 VAL 140 HB 0.06 0.15 0.09 -0.04 2.12 2.38 1xygA1 VAL 140 HG13 0.04 -0.02 -0.27 -0.04 0.97 0.69 1xygA1 VAL 140 HG23 -0.14 -0.02 -0.08 -0.04 0.95 0.67 1xygA1 VAL 141 H -0.01 0.43 0.34 -0.55 8.24 8.44 1xygA1 VAL 141 HA 0.05 0.16 0.90 -0.75 4.13 4.49 1xygA1 VAL 141 HB 0.01 0.00 0.01 -0.04 2.12 2.10 1xygA1 VAL 141 HG13 0.04 -0.01 -0.33 -0.04 0.97 0.63 1xygA1 VAL 141 HG23 0.01 0.07 -0.18 -0.04 0.95 0.81 1xygA1 TYR 142 H 0.18 0.16 0.11 -0.55 8.29 8.19 1xygA1 TYR 142 HA 0.02 0.13 0.52 -0.75 4.56 4.47 1xygA1 TYR 142 HB2 0.01 0.08 0.13 -0.04 3.06 3.24 1xygA1 TYR 142 HB3 0.01 -0.03 0.15 -0.04 2.98 3.06 1xygA1 TYR 142 HD2 0.01 0.03 -0.02 -0.04 7.15 7.13 1xygA1 TYR 142 HE2 -0.02 -0.05 -0.06 -0.04 6.85 6.69 1xygA1 GLY 143 H -0.26 0.80 0.23 -0.55 8.43 8.66 1xygA1 GLY 143 HA2 -0.08 0.12 0.19 -0.51 4.01 3.74 1xygA1 GLY 143 HA3 -0.14 0.02 0.26 -0.51 4.01 3.64 1xygA1 LEU 144 H -0.20 0.32 -0.44 -0.55 8.37 7.50 1xygA1 LEU 144 HA -0.13 0.12 0.56 -0.75 4.35 4.14 1xygA1 LEU 144 HB2 -0.07 0.01 0.00 -0.04 1.64 1.53 1xygA1 LEU 144 HB3 0.09 0.00 0.14 -0.04 1.64 1.83 1xygA1 LEU 144 HG 0.06 -0.11 -0.08 -0.04 1.64 1.47 1xygA1 LEU 144 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.88 1xygA1 LEU 144 HD23 0.15 0.01 -0.09 -0.04 0.89 0.91 1xygA1 THR 145 H -0.04 0.45 0.02 -0.55 8.28 8.15 1xygA1 THR 145 HA 0.02 0.06 0.09 -0.75 4.39 3.80 1xygA1 THR 145 HB 0.03 -0.07 0.05 -0.04 4.32 4.29 1xygA1 THR 145 HG23 0.06 0.02 -0.14 -0.04 1.22 1.12 1xygA1 GLU 146 H 0.06 0.10 -0.11 -0.55 8.60 8.11 1xygA1 GLU 146 HA 0.11 0.07 0.37 -0.75 4.29 4.09 1xygA1 GLU 146 HB2 0.14 -0.02 -0.00 -0.04 2.09 2.17 1xygA1 GLU 146 HB3 0.31 0.11 0.04 -0.04 1.99 2.42 1xygA1 GLU 146 HG2 0.06 0.04 -0.01 -0.04 2.34 2.39 1xygA1 GLU 146 HG3 0.14 0.00 0.02 -0.04 2.34 2.46 1xygA1 ILE 147 H 0.08 0.30 -0.35 -0.55 8.25 7.73 1xygA1 ILE 147 HA 0.08 0.22 0.85 -0.75 4.18 4.58 1xygA1 ILE 147 HB 0.10 0.02 0.08 -0.04 1.89 2.04 1xygA1 ILE 147 HG12 0.13 -0.13 -0.14 -0.04 1.49 1.32 1xygA1 ILE 147 HG13 0.12 -0.04 -0.11 -0.04 1.21 1.14 1xygA1 ILE 147 HG23 0.07 -0.00 -0.09 -0.04 0.93 0.87 1xygA1 ILE 147 HD13 0.15 0.05 -0.12 -0.04 0.88 0.92 1xygA1 LEU 148 H 0.06 0.50 0.02 -0.55 8.37 8.41 1xygA1 LEU 148 HA 0.05 0.21 0.89 -0.75 4.35 4.75 1xygA1 LEU 148 HB2 0.06 0.12 0.03 -0.04 1.64 1.80 1xygA1 LEU 148 HB3 0.06 -0.08 0.15 -0.04 1.64 1.72 1xygA1 LEU 148 HG 0.11 -0.07 -0.14 -0.04 1.64 1.50 1xygA1 LEU 148 HD13 0.17 0.02 0.05 -0.04 0.93 1.12 1xygA1 LEU 148 HD23 0.05 0.04 -0.05 -0.04 0.89 0.89 1xygA1 ARG 149 H 0.05 0.31 -0.34 -0.55 8.46 7.93 1xygA1 ARG 149 HA 0.04 0.01 0.30 -0.75 4.34 3.94 1xygA1 ARG 149 HB2 0.05 0.22 0.08 -0.04 1.90 2.22 1xygA1 ARG 149 HB3 0.04 -0.07 0.03 -0.04 1.80 1.76 1xygA1 ARG 149 HG2 0.04 -0.02 -0.12 -0.04 1.67 1.54 1xygA1 ARG 149 HG3 0.06 -0.02 -0.02 -0.04 1.67 1.64 1xygA1 ARG 149 HD2 0.04 -0.00 -0.08 -0.04 3.22 3.14 1xygA1 ARG 149 HD3 0.05 -0.04 -0.04 -0.04 3.22 3.16 1xygA1 GLU 150 H 0.03 0.14 -0.20 -0.55 8.60 8.03 1xygA1 GLU 150 HA 0.02 0.08 0.34 -0.75 4.29 3.97 1xygA1 GLU 150 HB2 0.02 -0.00 0.02 -0.04 2.09 2.08 1xygA1 GLU 150 HB3 0.01 0.03 -0.02 -0.04 1.99 1.98 1xygA1 GLU 150 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1xygA1 GLU 150 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1xygA1 ASP 151 H 0.02 0.18 -0.26 -0.55 8.40 7.79 1xygA1 ASP 151 HA 0.01 0.09 0.51 -0.75 4.63 4.49 1xygA1 ASP 151 HB2 0.03 0.06 0.08 -0.04 2.71 2.84 1xygA1 ASP 151 HB3 0.02 0.01 -0.03 -0.04 2.70 2.66 1xygA1 ILE 152 H 0.02 0.53 -0.13 -0.55 8.25 8.12 1xygA1 ILE 152 HA 0.01 -0.01 0.28 -0.75 4.18 3.70 1xygA1 ILE 152 HB 0.03 0.12 0.05 -0.04 1.89 2.05 1xygA1 ILE 152 HG12 0.01 -0.03 -0.26 -0.04 1.49 1.17 1xygA1 ILE 152 HG13 0.03 0.22 -0.15 -0.04 1.21 1.26 1xygA1 ILE 152 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.70 1xygA1 ILE 152 HD13 0.00 -0.03 -0.38 -0.04 0.88 0.43 1xygA1 LYS 153 H 0.02 0.45 -0.19 -0.55 8.42 8.14 1xygA1 LYS 153 HA 0.03 0.03 0.10 -0.75 4.32 3.73 1xygA1 LYS 153 HB2 0.02 0.07 0.03 -0.04 1.87 1.94 1xygA1 LYS 153 HB3 0.02 0.02 -0.03 -0.04 1.79 1.76 1xygA1 LYS 153 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.41 1xygA1 LYS 153 HG3 0.03 0.16 -0.02 -0.04 1.46 1.59 1xygA1 LYS 153 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 1xygA1 LYS 153 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1xygA1 LYS 153 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1xygA1 LYS 153 HE3 0.04 -0.06 -0.11 -0.04 2.99 2.82 1xygA1 LYS 154 H 0.01 0.21 -0.46 -0.55 8.42 7.63 1xygA1 LYS 154 HA -0.00 0.24 0.90 -0.75 4.32 4.71 1xygA1 LYS 154 HB2 -0.00 -0.07 0.18 -0.04 1.87 1.93 1xygA1 LYS 154 HB3 0.00 -0.05 0.01 -0.04 1.79 1.71 1xygA1 LYS 154 HG2 0.01 0.15 0.09 -0.04 1.46 1.66 1xygA1 LYS 154 HG3 0.00 0.03 -0.04 -0.04 1.46 1.41 1xygA1 LYS 154 HD2 -0.00 -0.06 0.02 -0.04 1.69 1.60 1xygA1 LYS 154 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1xygA1 LYS 154 HE2 0.01 0.11 -0.07 -0.04 2.99 3.00 1xygA1 LYS 154 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1xygA1 ALA 155 H -0.01 0.48 -0.28 -0.55 8.40 8.05 1xygA1 ALA 155 HA -0.02 0.08 0.79 -0.75 4.34 4.43 1xygA1 ALA 155 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 1xygA1 ARG 156 H -0.05 0.08 0.21 -0.55 8.46 8.14 1xygA1 ARG 156 HA -0.06 0.22 0.80 -0.75 4.34 4.55 1xygA1 ARG 156 HB2 -0.05 0.02 0.07 -0.04 1.90 1.91 1xygA1 ARG 156 HB3 -0.07 -0.08 0.14 -0.04 1.80 1.74 1xygA1 ARG 156 HG2 -0.09 -0.04 -0.01 -0.04 1.67 1.49 1xygA1 ARG 156 HG3 -0.06 0.04 0.04 -0.04 1.67 1.64 1xygA1 ARG 156 HD2 -0.06 0.29 0.05 -0.04 3.22 3.46 1xygA1 ARG 156 HD3 -0.05 -0.09 0.04 -0.04 3.22 3.09 1xygA1 LEU 157 H -0.09 0.11 0.15 -0.55 8.37 7.99 1xygA1 LEU 157 HA -0.13 0.29 1.04 -0.75 4.35 4.79 1xygA1 LEU 157 HB2 -0.19 0.06 -0.06 -0.04 1.64 1.40 1xygA1 LEU 157 HB3 -0.18 0.01 0.06 -0.04 1.64 1.49 1xygA1 LEU 157 HG -0.32 -0.04 -0.39 -0.04 1.64 0.84 1xygA1 LEU 157 HD13 -0.26 0.01 -0.12 -0.04 0.93 0.52 1xygA1 LEU 157 HD23 -0.79 -0.01 -0.17 -0.04 0.89 -0.12 1xygA1 VAL 158 H -0.09 0.80 0.35 -0.55 8.24 8.75 1xygA1 VAL 158 HA -0.03 0.21 1.10 -0.75 4.13 4.64 1xygA1 VAL 158 HB -0.04 -0.01 0.07 -0.04 2.12 2.10 1xygA1 VAL 158 HG13 -0.03 0.01 -0.31 -0.04 0.97 0.61 1xygA1 VAL 158 HG23 -0.02 0.02 -0.23 -0.04 0.95 0.67 1xygA1 ALA 159 H 0.03 0.55 0.09 -0.55 8.40 8.53 1xygA1 ALA 159 HA 0.07 0.08 0.71 -0.75 4.34 4.43 1xygA1 ALA 159 HB3 0.16 -0.02 -0.24 -0.04 1.41 1.28 1xygA1 ASN 160 H 0.03 0.69 0.20 -0.55 8.53 8.90 1xygA1 ASN 160 HA -0.11 0.03 0.46 -0.75 4.76 4.38 1xygA1 ASN 160 HB2 0.03 -0.05 -0.09 -0.04 2.88 2.73 1xygA1 ASN 160 HB3 0.01 -0.01 0.09 -0.04 2.79 2.84 1xygA1 ASN 160 HD21 -0.05 0.13 -0.03 -0.04 7.03 7.04 1xygA1 ASN 160 HD22 -0.01 -0.08 -0.09 -0.04 7.74 7.52 1xygA1 PRO 161 HA -0.04 -0.02 0.35 -0.51 4.44 4.21 1xygA1 PRO 161 HB2 -0.14 0.11 -0.07 -0.04 2.28 2.14 1xygA1 PRO 161 HB3 -0.63 -0.04 -0.01 -0.04 2.02 1.30 1xygA1 PRO 161 HG2 -0.21 0.09 -0.10 -0.04 2.03 1.77 1xygA1 PRO 161 HG3 -0.48 -0.06 -0.33 -0.04 2.03 1.12 1xygA1 PRO 161 HD2 -0.25 0.18 0.11 -0.04 3.68 3.68 1xygA1 PRO 161 HD3 -0.70 0.03 0.07 -0.04 3.65 3.02 1xygA1 GLY 162 H -0.03 -0.02 0.09 -0.55 8.43 7.92 1xygA1 GLY 162 HA2 0.01 0.24 0.60 -0.51 4.01 4.35 1xygA1 GLY 162 HA3 -0.24 -0.11 0.32 -0.51 4.01 3.47 1xygA1 CYS 163 H 0.05 0.07 0.18 -0.55 8.50 8.25 1xygA1 CYS 163 HA -0.04 0.20 0.53 -0.75 4.58 4.51 1xygA1 CYS 163 HB2 -0.12 -0.09 0.03 -0.04 2.97 2.74 1xygA1 CYS 163 HB3 -0.03 0.26 0.17 -0.04 2.97 3.33 1xygA1 TYR 164 H 0.12 0.08 0.01 -0.55 8.29 7.94 1xygA1 TYR 164 HA 0.08 0.06 0.28 -0.75 4.56 4.23 1xygA1 TYR 164 HB2 0.32 -0.03 0.04 -0.04 3.06 3.35 1xygA1 TYR 164 HB3 0.05 0.04 -0.14 -0.04 2.98 2.88 1xygA1 TYR 164 HD2 0.28 -0.01 -0.05 -0.04 7.15 7.33 1xygA1 TYR 164 HE2 0.10 0.04 -0.15 -0.04 6.85 6.80 1xygA1 PRO 165 HA -0.09 0.04 0.31 -0.51 4.44 4.18 1xygA1 PRO 165 HB2 -0.03 0.12 -0.09 -0.04 2.28 2.24 1xygA1 PRO 165 HB3 -0.06 0.06 -0.07 -0.04 2.02 1.91 1xygA1 PRO 165 HG2 -0.42 -0.01 0.00 -0.04 2.03 1.56 1xygA1 PRO 165 HG3 -0.30 0.06 -0.01 -0.04 2.03 1.74 1xygA1 PRO 165 HD2 -0.29 0.06 -0.72 -0.04 3.68 2.69 1xygA1 PRO 165 HD3 -0.38 -0.01 -0.03 -0.04 3.65 3.20 1xygA1 THR 166 H -0.02 0.44 -0.49 -0.55 8.28 7.65 1xygA1 THR 166 HA 0.01 -0.01 0.37 -0.75 4.39 4.01 1xygA1 THR 166 HB -0.03 0.14 0.09 -0.04 4.32 4.48 1xygA1 THR 166 HG23 -0.04 0.01 -0.20 -0.04 1.22 0.96 1xygA1 THR 167 H 0.04 0.37 -0.16 -0.55 8.28 7.97 1xygA1 THR 167 HA 0.03 0.06 0.23 -0.75 4.39 3.95 1xygA1 THR 167 HB 0.07 0.03 -0.10 -0.04 4.32 4.29 1xygA1 THR 167 HG23 0.04 0.02 -0.18 -0.04 1.22 1.06 1xygA1 ILE 168 H 0.03 0.23 -0.53 -0.55 8.25 7.43 1xygA1 ILE 168 HA 0.04 0.14 0.62 -0.75 4.18 4.23 1xygA1 ILE 168 HB -0.03 0.02 0.03 -0.04 1.89 1.87 1xygA1 ILE 168 HG12 0.06 -0.01 -0.17 -0.04 1.49 1.33 1xygA1 ILE 168 HG13 0.08 0.07 -0.18 -0.04 1.21 1.13 1xygA1 ILE 168 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.66 1xygA1 ILE 168 HD13 -0.10 -0.04 -0.23 -0.04 0.88 0.46 1xygA1 GLN 169 H 0.03 0.62 0.06 -0.55 8.47 8.63 1xygA1 GLN 169 HA 0.04 0.00 0.41 -0.75 4.36 4.06 1xygA1 GLN 169 HB2 0.08 0.06 0.07 -0.04 2.15 2.32 1xygA1 GLN 169 HB3 0.07 -0.01 -0.02 -0.04 2.02 2.02 1xygA1 GLN 169 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.34 1xygA1 GLN 169 HG3 0.01 0.05 0.10 -0.04 2.39 2.51 1xygA1 GLN 169 HE21 0.27 -0.04 -0.11 -0.04 6.97 7.05 1xygA1 GLN 169 HE22 0.07 0.01 -0.14 -0.04 7.69 7.59 1xygA1 LEU 170 H 0.05 0.38 -0.21 -0.55 8.37 8.05 1xygA1 LEU 170 HA 0.16 -0.00 0.27 -0.75 4.35 4.02 1xygA1 LEU 170 HB2 0.00 0.10 -0.03 -0.04 1.64 1.67 1xygA1 LEU 170 HB3 -0.10 -0.01 -0.13 -0.04 1.64 1.36 1xygA1 LEU 170 HG 0.01 0.04 0.03 -0.04 1.64 1.67 1xygA1 LEU 170 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.69 1xygA1 LEU 170 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.75 1xygA1 PRO 171 HA 0.16 0.12 0.52 -0.51 4.44 4.73 1xygA1 PRO 171 HB2 0.07 -0.03 -0.13 -0.04 2.28 2.15 1xygA1 PRO 171 HB3 0.07 -0.01 -0.06 -0.04 2.02 1.99 1xygA1 PRO 171 HG2 0.06 0.14 0.06 -0.04 2.03 2.24 1xygA1 PRO 171 HG3 0.05 0.07 0.02 -0.04 2.03 2.13 1xygA1 PRO 171 HD2 0.05 -0.10 -0.66 -0.04 3.68 2.92 1xygA1 PRO 171 HD3 0.04 0.08 -0.12 -0.04 3.65 3.60 1xygA1 LEU 172 H 0.06 0.48 -0.11 -0.55 8.37 8.25 1xygA1 LEU 172 HA 0.05 0.03 0.39 -0.75 4.35 4.07 1xygA1 LEU 172 HB2 0.04 0.04 0.00 -0.04 1.64 1.67 1xygA1 LEU 172 HB3 0.04 -0.05 -0.07 -0.04 1.64 1.52 1xygA1 LEU 172 HG 0.04 0.21 0.01 -0.04 1.64 1.87 1xygA1 LEU 172 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.75 1xygA1 LEU 172 HD23 0.04 -0.02 -0.19 -0.04 0.89 0.68 1xygA1 VAL 173 H 0.06 0.66 -0.08 -0.55 8.24 8.33 1xygA1 VAL 173 HA 0.03 -0.02 0.35 -0.75 4.13 3.74 1xygA1 VAL 173 HB 0.07 0.16 0.06 -0.04 2.12 2.37 1xygA1 VAL 173 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1xygA1 VAL 173 HG23 0.05 -0.01 0.00 -0.04 0.95 0.95 1xygA1 PRO 174 HA -0.04 0.05 0.39 -0.51 4.44 4.34 1xygA1 PRO 174 HB2 -0.04 0.04 -0.07 -0.04 2.28 2.17 1xygA1 PRO 174 HB3 -0.14 0.02 0.01 -0.04 2.02 1.87 1xygA1 PRO 174 HG2 -0.07 0.13 0.04 -0.04 2.03 2.09 1xygA1 PRO 174 HG3 -0.10 -0.00 0.01 -0.04 2.03 1.90 1xygA1 PRO 174 HD2 0.09 0.23 -0.40 -0.04 3.68 3.56 1xygA1 PRO 174 HD3 0.09 0.08 0.02 -0.04 3.65 3.81 1xygA1 LEU 175 H 0.02 0.33 -0.37 -0.55 8.37 7.81 1xygA1 LEU 175 HA 0.01 0.03 0.39 -0.75 4.35 4.02 1xygA1 LEU 175 HB2 0.03 0.12 0.04 -0.04 1.64 1.79 1xygA1 LEU 175 HB3 0.03 -0.11 -0.09 -0.04 1.64 1.42 1xygA1 LEU 175 HG 0.04 0.31 0.03 -0.04 1.64 1.98 1xygA1 LEU 175 HD13 0.04 -0.04 -0.15 -0.04 0.93 0.74 1xygA1 LEU 175 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1xygA1 LEU 176 H 0.02 0.66 -0.10 -0.55 8.37 8.41 1xygA1 LEU 176 HA 0.03 0.02 0.47 -0.75 4.35 4.12 1xygA1 LEU 176 HB2 0.02 0.10 0.11 -0.04 1.64 1.82 1xygA1 LEU 176 HB3 0.01 -0.01 -0.10 -0.04 1.64 1.51 1xygA1 LEU 176 HG 0.04 0.03 -0.04 -0.04 1.64 1.62 1xygA1 LEU 176 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.80 1xygA1 LEU 176 HD23 0.07 0.01 -0.12 -0.04 0.89 0.81 1xygA1 LYS 177 H 0.00 0.60 -0.09 -0.55 8.42 8.38 1xygA1 LYS 177 HA -0.00 0.11 0.38 -0.75 4.32 4.06 1xygA1 LYS 177 HB2 -0.01 0.08 0.16 -0.04 1.87 2.05 1xygA1 LYS 177 HB3 -0.01 -0.05 -0.02 -0.04 1.79 1.67 1xygA1 LYS 177 HG2 -0.01 0.01 0.07 -0.04 1.46 1.50 1xygA1 LYS 177 HG3 -0.00 0.04 0.05 -0.04 1.46 1.51 1xygA1 LYS 177 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.50 1xygA1 LYS 177 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1xygA1 LYS 177 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1xygA1 LYS 177 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.87 1xygA1 ALA 178 H -0.00 0.32 -0.41 -0.55 8.40 7.77 1xygA1 ALA 178 HA -0.00 0.12 0.64 -0.75 4.34 4.35 1xygA1 ALA 178 HB3 -0.01 -0.02 0.08 -0.04 1.41 1.42 1xygA1 ASN 179 H 0.01 0.47 -0.61 -0.55 8.53 7.86 1xygA1 ASN 179 HA 0.03 0.08 0.34 -0.75 4.76 4.45 1xygA1 ASN 179 HB2 0.01 0.11 -0.02 -0.04 2.88 2.95 1xygA1 ASN 179 HB3 0.02 -0.10 0.18 -0.04 2.79 2.85 1xygA1 ASN 179 HD21 0.01 0.00 -0.05 -0.04 7.03 6.95 1xygA1 ASN 179 HD22 0.01 -0.02 -0.20 -0.04 7.74 7.49 1xygA1 LEU 180 H 0.02 0.62 -0.08 -0.55 8.37 8.38 1xygA1 LEU 180 HA 0.02 0.14 0.60 -0.75 4.35 4.35 1xygA1 LEU 180 HB2 0.02 0.03 0.02 -0.04 1.64 1.66 1xygA1 LEU 180 HB3 0.02 -0.14 0.01 -0.04 1.64 1.48 1xygA1 LEU 180 HG 0.01 0.11 -0.19 -0.04 1.64 1.52 1xygA1 LEU 180 HD13 0.00 -0.04 -0.12 -0.04 0.93 0.73 1xygA1 LEU 180 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1xygA1 ILE 181 H 0.03 0.26 -0.11 -0.55 8.25 7.88 1xygA1 ILE 181 HA 0.03 0.03 0.99 -0.75 4.18 4.47 1xygA1 ILE 181 HB 0.04 0.11 -0.03 -0.04 1.89 1.98 1xygA1 ILE 181 HG12 0.04 -0.09 -0.31 -0.04 1.49 1.09 1xygA1 ILE 181 HG13 0.05 0.08 -0.32 -0.04 1.21 0.99 1xygA1 ILE 181 HG23 0.04 -0.04 -0.32 -0.04 0.93 0.56 1xygA1 ILE 181 HD13 0.05 -0.00 -0.15 -0.04 0.88 0.73 1xygA1 LYS 182 H 0.03 0.64 0.14 -0.55 8.42 8.67 1xygA1 LYS 182 HA 0.03 0.07 0.48 -0.75 4.32 4.14 1xygA1 LYS 182 HB2 -0.01 0.07 0.09 -0.04 1.87 1.97 1xygA1 LYS 182 HB3 -0.07 -0.15 0.10 -0.04 1.79 1.63 1xygA1 LYS 182 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1xygA1 LYS 182 HG3 0.01 0.03 -0.27 -0.04 1.46 1.18 1xygA1 LYS 182 HD2 -0.00 0.02 -0.10 -0.04 1.69 1.57 1xygA1 LYS 182 HD3 -0.02 -0.08 -0.02 -0.04 1.68 1.51 1xygA1 LYS 182 HE2 -0.00 -0.06 0.00 -0.04 2.99 2.88 1xygA1 LYS 182 HE3 0.00 0.13 0.00 -0.04 2.99 3.09 1xygA1 HIS 183 H -0.10 0.13 0.12 -0.55 8.41 8.01 1xygA1 HIS 183 HA 0.02 0.27 0.93 -0.75 4.63 5.09 1xygA1 HIS 183 HB2 0.01 -0.05 0.10 -0.04 3.26 3.28 1xygA1 HIS 183 HB3 0.01 0.09 0.01 -0.04 3.20 3.26 1xygA1 HIS 183 HD2 0.02 -0.07 -0.09 -0.04 6.97 6.78 1xygA1 HIS 183 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 1xygA1 GLU 184 H -0.16 0.06 -0.18 -0.55 8.60 7.78 1xygA1 GLU 184 HA -0.04 0.20 0.93 -0.75 4.29 4.63 1xygA1 GLU 184 HB2 -0.05 0.02 -0.03 -0.04 2.09 1.98 1xygA1 GLU 184 HB3 -0.12 0.03 0.07 -0.04 1.99 1.93 1xygA1 GLU 184 HG2 -0.12 -0.02 0.05 -0.04 2.34 2.20 1xygA1 GLU 184 HG3 -0.09 0.03 -0.02 -0.04 2.34 2.22 1xygA1 ASN 185 H 0.01 0.17 0.14 -0.55 8.53 8.30 1xygA1 ASN 185 HA 0.03 0.02 0.28 -0.75 4.76 4.33 1xygA1 ASN 185 HB2 0.01 0.15 -0.20 -0.04 2.88 2.80 1xygA1 ASN 185 HB3 0.02 -0.01 0.14 -0.04 2.79 2.90 1xygA1 ASN 185 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.98 1xygA1 ASN 185 HD22 0.01 0.01 0.01 -0.04 7.74 7.74 1xygA1 ILE 186 H 0.05 0.13 -0.24 -0.55 8.25 7.65 1xygA1 ILE 186 HA 0.07 0.25 0.70 -0.75 4.18 4.45 1xygA1 ILE 186 HB 0.06 -0.08 0.04 -0.04 1.89 1.88 1xygA1 ILE 186 HG12 0.06 0.02 -0.10 -0.04 1.49 1.43 1xygA1 ILE 186 HG13 0.06 -0.00 -0.40 -0.04 1.21 0.82 1xygA1 ILE 186 HG23 0.06 -0.02 -0.25 -0.04 0.93 0.69 1xygA1 ILE 186 HD13 0.07 0.02 -0.10 -0.04 0.88 0.83 1xygA1 ILE 187 H 0.14 0.71 0.32 -0.55 8.25 8.87 1xygA1 ILE 187 HA 0.10 0.13 1.06 -0.75 4.18 4.71 1xygA1 ILE 187 HB 0.16 0.02 0.19 -0.04 1.89 2.22 1xygA1 ILE 187 HG12 0.05 -0.04 -0.12 -0.04 1.49 1.34 1xygA1 ILE 187 HG13 0.06 0.11 -0.35 -0.04 1.21 0.99 1xygA1 ILE 187 HG23 0.09 -0.03 -0.15 -0.04 0.93 0.80 1xygA1 ILE 187 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.79 1xygA1 ILE 188 H 0.13 0.78 0.33 -0.55 8.25 8.94 1xygA1 ILE 188 HA 0.12 0.27 1.10 -0.75 4.18 4.92 1xygA1 ILE 188 HB 0.31 -0.08 0.21 -0.04 1.89 2.29 1xygA1 ILE 188 HG12 0.09 0.03 -0.22 -0.04 1.49 1.35 1xygA1 ILE 188 HG13 0.11 -0.05 -0.48 -0.04 1.21 0.75 1xygA1 ILE 188 HG23 0.17 -0.02 -0.24 -0.04 0.93 0.80 1xygA1 ILE 188 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.72 1xygA1 ASP 189 H 0.11 0.70 0.26 -0.55 8.40 8.92 1xygA1 ASP 189 HA 0.04 0.18 0.99 -0.75 4.63 5.09 1xygA1 ASP 189 HB2 0.17 -0.03 0.04 -0.04 2.71 2.84 1xygA1 ASP 189 HB3 0.14 -0.01 0.25 -0.04 2.70 3.04 1xygA1 ALA 190 H -0.12 0.45 0.14 -0.55 8.40 8.31 1xygA1 ALA 190 HA 0.09 0.27 1.18 -0.75 4.34 5.12 1xygA1 ALA 190 HB3 0.00 -0.03 -0.03 -0.04 1.41 1.30 1xygA1 LYS 191 H 0.22 0.69 0.47 -0.55 8.42 9.24 1xygA1 LYS 191 HA 0.22 0.26 1.04 -0.75 4.32 5.09 1xygA1 LYS 191 HB2 0.08 -0.10 0.09 -0.04 1.87 1.89 1xygA1 LYS 191 HB3 0.08 0.00 -0.03 -0.04 1.79 1.81 1xygA1 LYS 191 HG2 -0.02 -0.02 -0.13 -0.04 1.46 1.26 1xygA1 LYS 191 HG3 -0.03 0.10 -0.24 -0.04 1.46 1.25 1xygA1 LYS 191 HD2 0.02 -0.19 -0.44 -0.04 1.69 1.04 1xygA1 LYS 191 HD3 0.02 -0.04 -0.08 -0.04 1.68 1.53 1xygA1 LYS 191 HE2 -0.08 -0.04 -0.12 -0.04 2.99 2.71 1xygA1 LYS 191 HE3 -0.25 0.01 -0.22 -0.04 2.99 2.48 1xygA1 SER 192 H 0.22 0.61 0.40 -0.55 8.46 9.14 1xygA1 SER 192 HA 0.04 0.20 1.03 -0.75 4.49 5.00 1xygA1 SER 192 HB2 -0.18 -0.05 -0.06 -0.04 3.95 3.62 1xygA1 SER 192 HB3 0.24 0.01 0.04 -0.04 3.93 4.19 1xygA1 GLY 193 H -0.01 0.44 0.24 -0.55 8.43 8.55 1xygA1 GLY 193 HA2 -0.00 0.14 0.52 -0.51 4.01 4.16 1xygA1 GLY 193 HA3 -0.03 -0.02 -0.03 -0.51 4.01 3.42 1xygA1 VAL 194 H -0.02 0.63 0.45 -0.55 8.24 8.76 1xygA1 VAL 194 HA -0.01 0.05 0.46 -0.75 4.13 3.88 1xygA1 VAL 194 HB -0.02 0.13 0.20 -0.04 2.12 2.38 1xygA1 VAL 194 HG13 -0.01 0.05 0.01 -0.04 0.97 0.97 1xygA1 VAL 194 HG23 -0.01 0.00 0.09 -0.04 0.95 0.99 1xygA1 SER 195 H -0.04 0.47 -0.15 -0.55 8.46 8.20 1xygA1 SER 195 HA 0.00 0.10 0.40 -0.75 4.49 4.24 1xygA1 SER 195 HB2 -0.24 -0.08 0.05 -0.04 3.95 3.64 1xygA1 SER 195 HB3 -0.17 -0.01 0.08 -0.04 3.93 3.79 1xygA1 GLY 196 H 0.01 0.42 -0.34 -0.55 8.43 7.97 1xygA1 GLY 196 HA2 0.06 0.00 0.37 -0.51 4.01 3.93 1xygA1 GLY 196 HA3 0.03 0.04 0.27 -0.51 4.01 3.84 1xygA1 ALA 197 H 0.05 0.58 -0.40 -0.55 8.40 8.09 1xygA1 ALA 197 HA 0.04 0.03 0.55 -0.75 4.34 4.21 1xygA1 ALA 197 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1xygA1 GLY 198 H 0.16 0.37 -0.35 -0.55 8.43 8.06 1xygA1 GLY 198 HA2 0.12 -0.06 0.37 -0.51 4.01 3.93 1xygA1 GLY 198 HA3 0.02 0.05 0.60 -0.51 4.01 4.17 1xygA1 ARG 199 H -0.25 0.02 0.19 -0.55 8.46 7.86 1xygA1 ARG 199 HA -0.14 0.26 0.67 -0.75 4.34 4.38 1xygA1 ARG 199 HB2 -1.11 -0.13 0.14 -0.04 1.90 0.75 1xygA1 ARG 199 HB3 -0.31 -0.01 0.09 -0.04 1.80 1.52 1xygA1 ARG 199 HG2 -0.14 0.01 0.16 -0.04 1.67 1.65 1xygA1 ARG 199 HG3 -0.18 0.03 0.08 -0.04 1.67 1.55 1xygA1 ARG 199 HD2 -0.22 -0.05 0.04 -0.04 3.22 2.94 1xygA1 ARG 199 HD3 -0.24 0.02 0.07 -0.04 3.22 3.03 1xygA1 GLY 200 H -0.05 0.07 -0.27 -0.55 8.43 7.64 1xygA1 GLY 200 HA2 -0.05 -0.01 0.42 -0.51 4.01 3.85 1xygA1 GLY 200 HA3 -0.03 0.04 0.26 -0.51 4.01 3.77 1xygA1 ALA 201 H -0.03 0.09 0.15 -0.55 8.40 8.06 1xygA1 ALA 201 HA -0.00 0.15 0.46 -0.75 4.34 4.20 1xygA1 ALA 201 HB3 -0.01 0.01 0.16 -0.04 1.41 1.52 1xygA1 LYS 202 H 0.00 0.51 0.18 -0.55 8.42 8.56 1xygA1 LYS 202 HA -0.00 0.18 0.96 -0.75 4.32 4.70 1xygA1 LYS 202 HB2 -0.00 0.06 0.02 -0.04 1.87 1.91 1xygA1 LYS 202 HB3 -0.01 -0.08 0.02 -0.04 1.79 1.68 1xygA1 LYS 202 HG2 -0.01 0.05 -0.15 -0.04 1.46 1.31 1xygA1 LYS 202 HG3 -0.01 -0.06 -0.46 -0.04 1.46 0.89 1xygA1 LYS 202 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1xygA1 LYS 202 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.57 1xygA1 LYS 202 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.89 1xygA1 LYS 202 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1xygA1 GLU 203 H -0.00 0.20 0.15 -0.55 8.60 8.40 1xygA1 GLU 203 HA 0.01 0.07 0.37 -0.75 4.29 3.98 1xygA1 GLU 203 HB2 0.00 0.03 0.15 -0.04 2.09 2.24 1xygA1 GLU 203 HB3 -0.00 -0.02 0.11 -0.04 1.99 2.04 1xygA1 GLU 203 HG2 0.00 0.03 -0.13 -0.04 2.34 2.20 1xygA1 GLU 203 HG3 0.01 0.00 0.04 -0.04 2.34 2.34 1xygA1 ALA 204 H -0.01 0.05 -0.16 -0.55 8.40 7.74 1xygA1 ALA 204 HA -0.01 0.11 0.32 -0.75 4.34 4.00 1xygA1 ALA 204 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 1xygA1 ASN 205 H -0.00 0.30 -0.48 -0.55 8.53 7.80 1xygA1 ASN 205 HA -0.02 0.24 0.87 -0.75 4.76 5.11 1xygA1 ASN 205 HB2 0.01 0.05 0.06 -0.04 2.88 2.96 1xygA1 ASN 205 HB3 0.02 -0.01 0.14 -0.04 2.79 2.90 1xygA1 ASN 205 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 1xygA1 ASN 205 HD22 0.00 0.08 -0.02 -0.04 7.74 7.77 1xygA1 LEU 206 H 0.01 0.44 -0.18 -0.55 8.37 8.09 1xygA1 LEU 206 HA 0.05 0.07 0.48 -0.75 4.35 4.19 1xygA1 LEU 206 HB2 0.02 0.06 0.09 -0.04 1.64 1.78 1xygA1 LEU 206 HB3 0.06 -0.15 0.07 -0.04 1.64 1.58 1xygA1 LEU 206 HG 0.02 0.10 0.08 -0.04 1.64 1.80 1xygA1 LEU 206 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 1xygA1 LEU 206 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 1xygA1 TYR 207 H 0.16 0.15 0.18 -0.55 8.29 8.24 1xygA1 TYR 207 HA 0.01 0.10 0.42 -0.75 4.56 4.33 1xygA1 TYR 207 HB2 0.01 0.04 0.16 -0.04 3.06 3.23 1xygA1 TYR 207 HB3 0.01 -0.03 0.14 -0.04 2.98 3.05 1xygA1 TYR 207 HD2 0.00 0.01 -0.14 -0.04 7.15 6.98 1xygA1 TYR 207 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 1xygA1 SER 208 H 0.16 0.05 -0.12 -0.55 8.46 8.00 1xygA1 SER 208 HA 0.10 0.10 0.35 -0.75 4.49 4.29 1xygA1 SER 208 HB2 0.06 -0.03 -0.01 -0.04 3.95 3.93 1xygA1 SER 208 HB3 0.05 0.07 0.02 -0.04 3.93 4.02 1xygA1 GLU 209 H -0.00 0.13 -0.57 -0.55 8.60 7.61 1xygA1 GLU 209 HA -0.01 0.13 0.68 -0.75 4.29 4.33 1xygA1 GLU 209 HB2 -0.01 0.12 -0.03 -0.04 2.09 2.12 1xygA1 GLU 209 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 1xygA1 GLU 209 HG2 0.01 -0.19 -0.10 -0.04 2.34 2.02 1xygA1 GLU 209 HG3 0.00 0.18 -0.02 -0.04 2.34 2.46 1xygA1 ILE 210 H -0.09 0.30 -0.06 -0.55 8.25 7.85 1xygA1 ILE 210 HA -0.06 0.15 0.62 -0.75 4.18 4.13 1xygA1 ILE 210 HB -0.14 -0.05 0.05 -0.04 1.89 1.70 1xygA1 ILE 210 HG12 -0.04 0.11 -0.11 -0.04 1.49 1.41 1xygA1 ILE 210 HG13 -0.04 -0.07 -0.04 -0.04 1.21 1.02 1xygA1 ILE 210 HG23 -0.08 -0.05 -0.17 -0.04 0.93 0.60 1xygA1 ILE 210 HD13 -0.04 -0.00 -0.03 -0.04 0.88 0.76 1xygA1 ALA 211 H -0.34 0.50 0.12 -0.55 8.40 8.13 1xygA1 ALA 211 HA -0.23 -0.09 0.41 -0.75 4.34 3.68 1xygA1 ALA 211 HB3 -0.62 -0.02 0.07 -0.04 1.41 0.79 1xygA1 GLU 212 H -0.08 0.05 0.23 -0.55 8.60 8.25 1xygA1 GLU 212 HA -0.02 -0.05 0.39 -0.75 4.29 3.85 1xygA1 GLU 212 HB2 -0.02 0.24 -0.14 -0.04 2.09 2.13 1xygA1 GLU 212 HB3 -0.00 -0.03 0.24 -0.04 1.99 2.15 1xygA1 GLU 212 HG2 -0.00 -0.08 -0.11 -0.04 2.34 2.11 1xygA1 GLU 212 HG3 0.02 -0.00 -0.03 -0.04 2.34 2.29 1xygA1 GLY 213 H -0.03 0.24 0.09 -0.55 8.43 8.18 1xygA1 GLY 213 HA2 -0.00 -0.05 0.43 -0.51 4.01 3.88 1xygA1 GLY 213 HA3 -0.01 0.14 0.35 -0.51 4.01 3.99 1xygA1 ILE 214 H 0.02 0.19 0.24 -0.55 8.25 8.15 1xygA1 ILE 214 HA 0.03 0.39 0.98 -0.75 4.18 4.83 1xygA1 ILE 214 HB 0.08 -0.02 0.11 -0.04 1.89 2.01 1xygA1 ILE 214 HG12 0.02 -0.05 0.00 -0.04 1.49 1.43 1xygA1 ILE 214 HG13 0.05 0.01 -0.24 -0.04 1.21 0.99 1xygA1 ILE 214 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.78 1xygA1 ILE 214 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.77 1xygA1 SER 215 H 0.10 0.36 0.32 -0.55 8.46 8.70 1xygA1 SER 215 HA 0.07 0.03 0.54 -0.75 4.49 4.37 1xygA1 SER 215 HB2 0.04 -0.01 0.17 -0.04 3.95 4.12 1xygA1 SER 215 HB3 0.03 0.15 -0.05 -0.04 3.93 4.02 1xygA1 SER 216 H 0.02 0.09 0.20 -0.55 8.46 8.23 1xygA1 SER 216 HA -0.34 0.22 0.86 -0.75 4.49 4.48 1xygA1 SER 216 HB2 -0.11 -0.07 0.09 -0.04 3.95 3.82 1xygA1 SER 216 HB3 -0.38 0.06 0.15 -0.04 3.93 3.72 1xygA1 TYR 217 H -0.39 0.66 0.22 -0.55 8.29 8.23 1xygA1 TYR 217 HA -0.05 0.05 0.43 -0.75 4.56 4.23 1xygA1 TYR 217 HB2 0.01 -0.07 0.11 -0.04 3.06 3.07 1xygA1 TYR 217 HB3 -0.02 0.19 -0.10 -0.04 2.98 3.00 1xygA1 TYR 217 HD2 0.04 0.02 -0.28 -0.04 7.15 6.89 1xygA1 TYR 217 HE2 0.14 0.01 -0.40 -0.04 6.85 6.56 1xygA1 GLY 218 H 0.15 0.15 0.17 -0.55 8.43 8.35 1xygA1 GLY 218 HA2 0.11 0.13 0.41 -0.51 4.01 4.15 1xygA1 GLY 218 HA3 0.16 -0.04 0.40 -0.51 4.01 4.02 1xygA1 VAL 219 H -0.03 -0.02 -0.17 -0.55 8.24 7.47 1xygA1 VAL 219 HA -0.13 0.13 0.47 -0.75 4.13 3.85 1xygA1 VAL 219 HB -0.03 -0.01 0.04 -0.04 2.12 2.08 1xygA1 VAL 219 HG13 -0.05 0.01 -0.03 -0.04 0.97 0.86 1xygA1 VAL 219 HG23 -0.10 -0.01 -0.07 -0.04 0.95 0.73 1xygA1 THR 220 H -0.03 0.16 0.15 -0.55 8.28 8.01 1xygA1 THR 220 HA 0.04 -0.01 0.44 -0.75 4.39 4.11 1xygA1 THR 220 HB 0.02 0.16 0.28 -0.04 4.32 4.74 1xygA1 THR 220 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 1xygA1 ARG 221 H 0.08 0.68 -0.15 -0.55 8.46 8.51 1xygA1 ARG 221 HA 0.37 0.13 0.98 -0.75 4.34 5.07 1xygA1 ARG 221 HB2 0.05 0.00 0.12 -0.04 1.90 2.04 1xygA1 ARG 221 HB3 0.14 -0.02 -0.02 -0.04 1.80 1.87 1xygA1 ARG 221 HG2 0.07 0.05 -0.06 -0.04 1.67 1.69 1xygA1 ARG 221 HG3 0.04 -0.06 -0.27 -0.04 1.67 1.33 1xygA1 ARG 221 HD2 -0.12 -0.01 -0.03 -0.04 3.22 3.02 1xygA1 ARG 221 HD3 -0.10 -0.01 -0.01 -0.04 3.22 3.07 1xygA1 HIS 222 H 0.38 0.27 0.19 -0.55 8.41 8.70 1xygA1 HIS 222 HA 0.13 0.16 0.81 -0.75 4.63 4.98 1xygA1 HIS 222 HB2 0.03 0.36 0.05 -0.04 3.26 3.66 1xygA1 HIS 222 HB3 0.25 -0.05 0.09 -0.04 3.20 3.45 1xygA1 HIS 222 HD2 0.07 0.05 0.03 -0.04 6.97 7.08 1xygA1 HIS 222 HE1 -0.95 0.01 -0.01 -0.04 7.75 6.75 1xygA1 ARG 223 H -0.54 0.22 0.15 -0.55 8.46 7.74 1xygA1 ARG 223 HA -0.16 0.14 0.36 -0.75 4.34 3.93 1xygA1 ARG 223 HB2 -0.31 -0.04 0.13 -0.04 1.90 1.64 1xygA1 ARG 223 HB3 -0.24 -0.01 0.07 -0.04 1.80 1.58 1xygA1 ARG 223 HG2 -0.45 0.19 0.08 -0.04 1.67 1.46 1xygA1 ARG 223 HG3 -0.19 -0.03 0.11 -0.04 1.67 1.53 1xygA1 ARG 223 HD2 -0.14 -0.05 0.07 -0.04 3.22 3.06 1xygA1 ARG 223 HD3 -0.42 -0.09 0.04 -0.04 3.22 2.71 1xygA1 HIS 224 H 0.64 0.07 -0.46 -0.55 8.41 8.12 1xygA1 HIS 224 HA -0.03 0.10 0.56 -0.75 4.63 4.51 1xygA1 HIS 224 HB2 0.10 0.05 -0.01 -0.04 3.26 3.36 1xygA1 HIS 224 HB3 -0.23 -0.01 -0.01 -0.04 3.20 2.91 1xygA1 HIS 224 HD2 0.14 0.06 -0.17 -0.04 6.97 6.96 1xygA1 HIS 224 HE1 0.25 -0.06 0.06 -0.04 7.75 7.96 1xygA1 VAL 225 H -0.12 0.61 -0.08 -0.55 8.24 8.09 1xygA1 VAL 225 HA -0.22 0.00 0.33 -0.75 4.13 3.49 1xygA1 VAL 225 HB -0.72 0.11 0.20 -0.04 2.12 1.67 1xygA1 VAL 225 HG13 -0.04 0.00 -0.09 -0.04 0.97 0.81 1xygA1 VAL 225 HG23 0.19 0.01 0.14 -0.04 0.95 1.25 1xygA1 PRO 226 HA -0.29 0.07 0.44 -0.51 4.44 4.15 1xygA1 PRO 226 HB2 -0.35 -0.00 -0.06 -0.04 2.28 1.82 1xygA1 PRO 226 HB3 -0.80 0.04 0.07 -0.04 2.02 1.29 1xygA1 PRO 226 HG2 -0.56 0.09 0.02 -0.04 2.03 1.54 1xygA1 PRO 226 HG3 -1.77 0.06 0.03 -0.04 2.03 0.30 1xygA1 PRO 226 HD2 -1.05 0.08 -0.18 -0.04 3.68 2.48 1xygA1 PRO 226 HD3 -2.85 0.13 0.08 -0.04 3.65 0.97 1xygA1 GLU 227 H -0.25 0.23 -0.43 -0.55 8.60 7.61 1xygA1 GLU 227 HA -0.15 0.05 0.38 -0.75 4.29 3.82 1xygA1 GLU 227 HB2 -0.04 0.01 0.08 -0.04 2.09 2.10 1xygA1 GLU 227 HB3 -0.11 0.11 0.15 -0.04 1.99 2.09 1xygA1 GLU 227 HG2 -0.05 0.02 -0.16 -0.04 2.34 2.11 1xygA1 GLU 227 HG3 -0.04 0.04 -0.01 -0.04 2.34 2.29 1xygA1 ILE 228 H -0.20 0.63 -0.03 -0.55 8.25 8.11 1xygA1 ILE 228 HA -0.12 0.01 0.39 -0.75 4.18 3.70 1xygA1 ILE 228 HB -0.21 0.13 0.15 -0.04 1.89 1.92 1xygA1 ILE 228 HG12 -0.23 -0.05 -0.06 -0.04 1.49 1.12 1xygA1 ILE 228 HG13 -0.28 0.05 0.01 -0.04 1.21 0.95 1xygA1 ILE 228 HG23 -0.11 -0.00 -0.24 -0.04 0.93 0.53 1xygA1 ILE 228 HD13 -0.78 -0.03 -0.23 -0.04 0.88 -0.20 1xygA1 GLU 229 H -0.14 0.63 -0.02 -0.55 8.60 8.53 1xygA1 GLU 229 HA -0.05 0.02 0.41 -0.75 4.29 3.92 1xygA1 GLU 229 HB2 -0.07 -0.01 0.11 -0.04 2.09 2.08 1xygA1 GLU 229 HB3 -0.02 0.15 0.16 -0.04 1.99 2.23 1xygA1 GLU 229 HG2 -0.02 -0.09 0.02 -0.04 2.34 2.21 1xygA1 GLU 229 HG3 -0.09 0.21 0.08 -0.04 2.34 2.50 1xygA1 GLN 230 H -0.12 0.49 -0.28 -0.55 8.47 8.01 1xygA1 GLN 230 HA -0.07 -0.01 0.43 -0.75 4.36 3.96 1xygA1 GLN 230 HB2 -0.10 0.01 0.16 -0.04 2.15 2.18 1xygA1 GLN 230 HB3 -0.18 0.12 0.20 -0.04 2.02 2.12 1xygA1 GLN 230 HG2 -0.15 0.05 -0.20 -0.04 2.40 2.06 1xygA1 GLN 230 HG3 -0.08 -0.06 0.06 -0.04 2.39 2.27 1xygA1 GLN 230 HE21 -0.15 0.40 0.16 -0.04 6.97 7.35 1xygA1 GLN 230 HE22 -0.30 -0.00 0.00 -0.04 7.69 7.35 1xygA1 GLY 231 H -0.16 0.44 -0.09 -0.55 8.43 8.07 1xygA1 GLY 231 HA2 -0.12 0.04 0.41 -0.51 4.01 3.83 1xygA1 GLY 231 HA3 -0.11 0.04 0.31 -0.51 4.01 3.74 1xygA1 LEU 232 H -0.06 0.46 -0.13 -0.55 8.37 8.10 1xygA1 LEU 232 HA -0.01 0.05 0.44 -0.75 4.35 4.07 1xygA1 LEU 232 HB2 -0.02 0.03 0.07 -0.04 1.64 1.68 1xygA1 LEU 232 HB3 0.00 -0.00 -0.02 -0.04 1.64 1.57 1xygA1 LEU 232 HG -0.03 0.28 0.00 -0.04 1.64 1.85 1xygA1 LEU 232 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 1xygA1 LEU 232 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.67 1xygA1 SER 233 H -0.05 0.76 -0.04 -0.55 8.46 8.59 1xygA1 SER 233 HA -0.07 0.17 0.50 -0.75 4.49 4.34 1xygA1 SER 233 HB2 -0.04 0.08 0.20 -0.04 3.95 4.15 1xygA1 SER 233 HB3 -0.04 -0.08 -0.05 -0.04 3.93 3.72 1xygA1 ASP 234 H -0.05 0.52 -0.19 -0.55 8.40 8.13 1xygA1 ASP 234 HA -0.03 -0.01 0.39 -0.75 4.63 4.22 1xygA1 ASP 234 HB2 -0.04 0.13 0.14 -0.04 2.71 2.90 1xygA1 ASP 234 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.63 1xygA1 VAL 235 H -0.03 0.29 -0.26 -0.55 8.24 7.69 1xygA1 VAL 235 HA -0.01 0.08 0.53 -0.75 4.13 3.98 1xygA1 VAL 235 HB -0.00 -0.02 0.12 -0.04 2.12 2.18 1xygA1 VAL 235 HG13 -0.01 0.04 0.08 -0.04 0.97 1.05 1xygA1 VAL 235 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.91 1xygA1 ALA 236 H -0.05 0.57 0.01 -0.55 8.40 8.39 1xygA1 ALA 236 HA -0.04 0.12 0.44 -0.75 4.34 4.11 1xygA1 ALA 236 HB3 -0.15 -0.02 0.05 -0.04 1.41 1.25 1xygA1 GLN 237 H -0.05 0.25 -0.63 -0.55 8.47 7.50 1xygA1 GLN 237 HA -0.04 0.00 0.27 -0.75 4.36 3.84 1xygA1 GLN 237 HB2 -0.03 0.13 -0.08 -0.04 2.15 2.12 1xygA1 GLN 237 HB3 -0.03 -0.13 0.19 -0.04 2.02 2.01 1xygA1 GLN 237 HG2 -0.02 0.02 0.03 -0.04 2.40 2.39 1xygA1 GLN 237 HG3 -0.02 0.22 -0.24 -0.04 2.39 2.30 1xygA1 GLN 237 HE21 -0.01 -0.08 0.02 -0.04 6.97 6.86 1xygA1 GLN 237 HE22 -0.01 0.07 0.03 -0.04 7.69 7.75 1xygA1 SER 238 H -0.11 0.41 -0.18 -0.55 8.46 8.03 1xygA1 SER 238 HA -0.07 -0.00 0.45 -0.75 4.49 4.12 1xygA1 SER 238 HB2 -0.15 0.22 -0.25 -0.04 3.95 3.73 1xygA1 SER 238 HB3 -0.49 -0.04 -0.20 -0.04 3.93 3.16 1xygA1 LYS 239 H -0.03 0.11 0.08 -0.55 8.42 8.02 1xygA1 LYS 239 HA -0.02 0.03 0.49 -0.75 4.32 4.06 1xygA1 LYS 239 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 1xygA1 LYS 239 HB3 0.03 -0.01 0.12 -0.04 1.79 1.89 1xygA1 LYS 239 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.37 1xygA1 LYS 239 HG3 0.04 -0.01 -0.23 -0.04 1.46 1.22 1xygA1 LYS 239 HD2 0.01 0.03 0.03 -0.04 1.69 1.73 1xygA1 LYS 239 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 1xygA1 LYS 239 HE2 0.05 -0.06 -0.04 -0.04 2.99 2.89 1xygA1 LYS 239 HE3 0.05 -0.03 -0.10 -0.04 2.99 2.88 1xygA1 VAL 240 H -0.01 0.15 0.23 -0.55 8.24 8.06 1xygA1 VAL 240 HA 0.13 0.19 0.86 -0.75 4.13 4.57 1xygA1 VAL 240 HB -0.00 -0.07 0.09 -0.04 2.12 2.10 1xygA1 VAL 240 HG13 0.08 0.03 -0.19 -0.04 0.97 0.85 1xygA1 VAL 240 HG23 -0.06 0.08 -0.18 -0.04 0.95 0.75 1xygA1 THR 241 H 0.10 0.29 0.15 -0.55 8.28 8.28 1xygA1 THR 241 HA 0.06 0.10 0.89 -0.75 4.39 4.69 1xygA1 THR 241 HB 0.06 -0.02 0.16 -0.04 4.32 4.48 1xygA1 THR 241 HG23 0.07 0.01 -0.07 -0.04 1.22 1.19 1xygA1 VAL 242 H 0.05 0.12 0.11 -0.55 8.24 7.97 1xygA1 VAL 242 HA 0.06 0.25 1.01 -0.75 4.13 4.69 1xygA1 VAL 242 HB 0.07 0.12 0.03 -0.04 2.12 2.30 1xygA1 VAL 242 HG13 0.03 0.00 -0.24 -0.04 0.97 0.72 1xygA1 VAL 242 HG23 0.03 -0.04 -0.22 -0.04 0.95 0.68 1xygA1 SER 243 H 0.08 0.63 0.32 -0.55 8.46 8.95 1xygA1 SER 243 HA 0.08 0.14 0.83 -0.75 4.49 4.79 1xygA1 SER 243 HB2 0.05 0.03 0.01 -0.04 3.95 4.00 1xygA1 SER 243 HB3 0.07 -0.03 0.23 -0.04 3.93 4.15 1xygA1 PHE 244 H 0.13 0.26 0.11 -0.55 8.34 8.29 1xygA1 PHE 244 HA -0.05 0.27 0.99 -0.75 4.62 5.08 1xygA1 PHE 244 HB2 -0.05 0.02 -0.17 -0.04 3.15 2.91 1xygA1 PHE 244 HB3 -0.05 -0.02 0.05 -0.04 3.06 3.00 1xygA1 PHE 244 HD2 -0.12 0.02 -0.08 -0.04 7.28 7.07 1xygA1 PHE 244 HE2 -0.56 -0.06 -0.14 -0.04 7.38 6.59 1xygA1 PHE 244 HZ -1.28 -0.06 -0.12 -0.04 7.32 5.81 1xygA1 THR 245 H -0.32 0.70 0.31 -0.55 8.28 8.42 1xygA1 THR 245 HA -0.55 0.29 1.13 -0.75 4.39 4.50 1xygA1 THR 245 HB -0.07 -0.02 0.21 -0.04 4.32 4.40 1xygA1 THR 245 HG23 -0.38 0.03 -0.03 -0.04 1.22 0.80 1xygA1 PRO 246 HA -0.71 0.06 0.52 -0.51 4.44 3.80 1xygA1 PRO 246 HB2 -1.86 0.04 -0.06 -0.04 2.28 0.36 1xygA1 PRO 246 HB3 -0.95 -0.05 -0.01 -0.04 2.02 0.97 1xygA1 PRO 246 HG2 -0.95 -0.03 0.01 -0.04 2.03 1.02 1xygA1 PRO 246 HG3 -1.66 -0.08 -0.07 -0.04 2.03 0.18 1xygA1 PRO 246 HD2 -0.69 0.42 0.23 -0.04 3.68 3.60 1xygA1 PRO 246 HD3 -1.14 0.22 -0.02 -0.04 3.65 2.67 1xygA1 HIS 247 H 0.02 0.19 0.24 -0.55 8.41 8.32 1xygA1 HIS 247 HA 0.05 0.14 0.91 -0.75 4.63 4.98 1xygA1 HIS 247 HB2 0.02 -0.00 0.16 -0.04 3.26 3.40 1xygA1 HIS 247 HB3 0.03 -0.02 -0.04 -0.04 3.20 3.13 1xygA1 HIS 247 HD2 -0.01 -0.07 -0.15 -0.04 6.97 6.69 1xygA1 HIS 247 HE1 -0.12 -0.06 -0.01 -0.04 7.75 7.51 1xygA1 LEU 248 H 0.28 0.76 0.33 -0.55 8.37 9.20 1xygA1 LEU 248 HA 0.23 0.12 0.86 -0.75 4.35 4.80 1xygA1 LEU 248 HB2 -0.01 -0.05 0.03 -0.04 1.64 1.56 1xygA1 LEU 248 HB3 0.05 0.02 0.16 -0.04 1.64 1.83 1xygA1 LEU 248 HG -0.02 0.09 -0.13 -0.04 1.64 1.54 1xygA1 LEU 248 HD13 -0.09 -0.01 -0.03 -0.04 0.93 0.77 1xygA1 LEU 248 HD23 -0.13 -0.00 -0.04 -0.04 0.89 0.67 1xygA1 MET 249 H 0.09 0.74 0.38 -0.55 8.47 9.13 1xygA1 MET 249 HA 0.04 0.22 0.80 -0.75 4.52 4.83 1xygA1 MET 249 HB2 0.02 -0.06 -0.19 -0.04 2.15 1.89 1xygA1 MET 249 HB3 0.01 0.01 -0.13 -0.04 2.03 1.88 1xygA1 MET 249 HG2 0.10 -0.04 -0.09 -0.04 2.63 2.55 1xygA1 MET 249 HG3 0.04 -0.07 -0.24 -0.04 2.56 2.25 1xygA1 MET 249 HE3 0.11 0.06 -0.40 -0.04 2.10 1.83 1xygA1 PRO 250 HA -0.06 0.11 0.52 -0.51 4.44 4.50 1xygA1 PRO 250 HB2 -0.06 -0.16 0.28 -0.04 2.28 2.30 1xygA1 PRO 250 HB3 -0.06 0.38 0.21 -0.04 2.02 2.52 1xygA1 PRO 250 HG2 -0.01 -0.04 0.13 -0.04 2.03 2.07 1xygA1 PRO 250 HG3 -0.01 -0.03 0.12 -0.04 2.03 2.07 1xygA1 PRO 250 HD2 0.01 -0.02 0.16 -0.04 3.68 3.79 1xygA1 PRO 250 HD3 0.00 0.47 0.25 -0.04 3.65 4.34 1xygA1 MET 251 H -0.03 0.67 0.14 -0.55 8.47 8.70 1xygA1 MET 251 HA -0.02 0.09 0.50 -0.75 4.52 4.34 1xygA1 MET 251 HB2 -0.04 -0.05 0.09 -0.04 2.15 2.11 1xygA1 MET 251 HB3 -0.03 0.15 -0.16 -0.04 2.03 1.95 1xygA1 MET 251 HG2 -0.02 -0.04 -0.32 -0.04 2.63 2.22 1xygA1 MET 251 HG3 -0.04 -0.02 -0.37 -0.04 2.56 2.09 1xygA1 MET 251 HE3 -0.04 -0.03 -0.28 -0.04 2.10 1.71 1xygA1 ILE 252 H -0.03 0.17 0.17 -0.55 8.25 8.01 1xygA1 ILE 252 HA -0.05 0.09 0.61 -0.75 4.18 4.08 1xygA1 ILE 252 HB -0.07 -0.04 0.22 -0.04 1.89 1.96 1xygA1 ILE 252 HG12 -0.03 0.05 0.02 -0.04 1.49 1.48 1xygA1 ILE 252 HG13 -0.01 -0.03 0.10 -0.04 1.21 1.22 1xygA1 ILE 252 HG23 -0.16 0.01 -0.06 -0.04 0.93 0.68 1xygA1 ILE 252 HD13 -0.04 0.03 0.04 -0.04 0.88 0.86 1xygA1 ARG 253 H -0.06 0.16 0.17 -0.55 8.46 8.17 1xygA1 ARG 253 HA -0.07 0.13 0.95 -0.75 4.34 4.59 1xygA1 ARG 253 HB2 -0.06 0.10 0.09 -0.04 1.90 1.99 1xygA1 ARG 253 HB3 -0.07 -0.15 0.16 -0.04 1.80 1.70 1xygA1 ARG 253 HG2 -0.11 -0.01 -0.04 -0.04 1.67 1.47 1xygA1 ARG 253 HG3 -0.10 -0.01 -0.06 -0.04 1.67 1.45 1xygA1 ARG 253 HD2 -0.07 0.10 0.02 -0.04 3.22 3.23 1xygA1 ARG 253 HD3 -0.08 -0.12 0.06 -0.04 3.22 3.04 1xygA1 GLY 254 H -0.06 -0.17 0.26 -0.55 8.43 7.91 1xygA1 GLY 254 HA2 -0.05 0.16 0.57 -0.51 4.01 4.19 1xygA1 GLY 254 HA3 -0.06 0.27 0.93 -0.51 4.01 4.64 1xygA1 MET 255 H -0.02 0.50 0.39 -0.55 8.47 8.79 1xygA1 MET 255 HA 0.02 0.31 0.89 -0.75 4.52 4.99 1xygA1 MET 255 HB2 -0.09 -0.10 -0.07 -0.04 2.15 1.85 1xygA1 MET 255 HB3 -0.04 -0.06 -0.03 -0.04 2.03 1.86 1xygA1 MET 255 HG2 0.08 0.04 -0.25 -0.04 2.63 2.46 1xygA1 MET 255 HG3 0.01 0.24 0.12 -0.04 2.56 2.88 1xygA1 MET 255 HE3 -0.79 -0.01 -0.01 -0.04 2.10 1.25 1xygA1 GLN 256 H 0.11 0.59 0.38 -0.55 8.47 9.00 1xygA1 GLN 256 HA 0.06 0.39 1.02 -0.75 4.36 5.08 1xygA1 GLN 256 HB2 0.04 -0.06 -0.10 -0.04 2.15 1.98 1xygA1 GLN 256 HB3 0.05 -0.05 0.03 -0.04 2.02 2.01 1xygA1 GLN 256 HG2 0.03 -0.01 -0.49 -0.04 2.40 1.89 1xygA1 GLN 256 HG3 0.04 0.06 -0.09 -0.04 2.39 2.36 1xygA1 GLN 256 HE21 -0.02 0.02 -0.09 -0.04 6.97 6.84 1xygA1 GLN 256 HE22 -0.02 0.02 -0.16 -0.04 7.69 7.49 1xygA1 SER 257 H 0.08 0.64 0.33 -0.55 8.46 8.97 1xygA1 SER 257 HA 0.11 0.11 0.90 -0.75 4.49 4.85 1xygA1 SER 257 HB2 0.09 0.10 0.04 -0.04 3.95 4.14 1xygA1 SER 257 HB3 0.09 0.03 -0.17 -0.04 3.93 3.84 1xygA1 THR 258 H 0.00 0.61 0.15 -0.55 8.28 8.50 1xygA1 THR 258 HA -0.12 0.18 0.92 -0.75 4.39 4.62 1xygA1 THR 258 HB -0.07 0.00 0.26 -0.04 4.32 4.48 1xygA1 THR 258 HG23 -0.40 -0.00 -0.09 -0.04 1.22 0.68 1xygA1 ILE 259 H -0.16 0.99 0.33 -0.55 8.25 8.86 1xygA1 ILE 259 HA -0.08 0.20 1.04 -0.75 4.18 4.58 1xygA1 ILE 259 HB -0.02 -0.04 0.15 -0.04 1.89 1.94 1xygA1 ILE 259 HG12 0.03 -0.06 -0.22 -0.04 1.49 1.20 1xygA1 ILE 259 HG13 -0.00 0.00 -0.34 -0.04 1.21 0.83 1xygA1 ILE 259 HG23 0.03 -0.00 -0.26 -0.04 0.93 0.66 1xygA1 ILE 259 HD13 0.04 0.01 -0.09 -0.04 0.88 0.80 1xygA1 TYR 260 H 0.11 0.83 0.40 -0.55 8.29 9.08 1xygA1 TYR 260 HA 0.04 0.24 1.06 -0.75 4.56 5.14 1xygA1 TYR 260 HB2 0.02 -0.05 0.31 -0.04 3.06 3.31 1xygA1 TYR 260 HB3 0.02 0.01 0.10 -0.04 2.98 3.07 1xygA1 TYR 260 HD2 0.02 0.07 -0.02 -0.04 7.15 7.18 1xygA1 TYR 260 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.72 1xygA1 VAL 261 H 0.10 0.51 0.33 -0.55 8.24 8.63 1xygA1 VAL 261 HA 0.08 0.28 1.09 -0.75 4.13 4.82 1xygA1 VAL 261 HB 0.05 0.10 -0.01 -0.04 2.12 2.22 1xygA1 VAL 261 HG13 0.05 -0.02 -0.28 -0.04 0.97 0.68 1xygA1 VAL 261 HG23 0.05 -0.00 -0.22 -0.04 0.95 0.74 1xygA1 GLU 262 H 0.04 0.27 0.15 -0.55 8.60 8.51 1xygA1 GLU 262 HA 0.04 0.14 0.86 -0.75 4.29 4.57 1xygA1 GLU 262 HB2 0.02 0.05 0.09 -0.04 2.09 2.21 1xygA1 GLU 262 HB3 0.01 -0.08 0.08 -0.04 1.99 1.96 1xygA1 GLU 262 HG2 0.02 0.16 0.00 -0.04 2.34 2.47 1xygA1 GLU 262 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.25 1xygA1 MET 263 H 0.03 0.74 0.41 -0.55 8.47 9.11 1xygA1 MET 263 HA 0.03 0.05 0.69 -0.75 4.52 4.54 1xygA1 MET 263 HB2 0.03 0.05 0.10 -0.04 2.15 2.29 1xygA1 MET 263 HB3 0.03 0.06 0.06 -0.04 2.03 2.13 1xygA1 MET 263 HG2 0.04 -0.02 -0.14 -0.04 2.63 2.47 1xygA1 MET 263 HG3 0.04 -0.05 -0.18 -0.04 2.56 2.33 1xygA1 MET 263 HE3 0.03 0.01 -0.19 -0.04 2.10 1.92 1xygA1 ALA 264 H 0.02 0.56 0.08 -0.55 8.40 8.52 1xygA1 ALA 264 HA 0.01 0.02 0.37 -0.75 4.34 3.99 1xygA1 ALA 264 HB3 0.02 -0.00 -0.10 -0.04 1.41 1.28 1xygA1 PRO 265 HA 0.01 0.00 0.47 -0.51 4.44 4.41 1xygA1 PRO 265 HB2 0.01 0.03 0.08 -0.04 2.28 2.35 1xygA1 PRO 265 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1xygA1 PRO 265 HG2 0.01 0.03 0.09 -0.04 2.03 2.11 1xygA1 PRO 265 HG3 0.01 0.04 0.10 -0.04 2.03 2.13 1xygA1 PRO 265 HD2 0.01 0.14 0.18 -0.04 3.68 3.97 1xygA1 PRO 265 HD3 0.01 0.11 0.20 -0.04 3.65 3.93 1xygA1 GLY 266 H 0.01 0.11 0.16 -0.55 8.43 8.16 1xygA1 GLY 266 HA2 0.01 -0.05 0.35 -0.51 4.01 3.81 1xygA1 GLY 266 HA3 0.01 0.09 0.43 -0.51 4.01 4.02 1xygA1 VAL 267 H 0.01 0.46 -0.72 -0.55 8.24 7.44 1xygA1 VAL 267 HA 0.01 -0.01 0.55 -0.75 4.13 3.93 1xygA1 VAL 267 HB 0.02 0.12 0.09 -0.04 2.12 2.30 1xygA1 VAL 267 HG13 0.02 -0.00 -0.06 -0.04 0.97 0.89 1xygA1 VAL 267 HG23 0.01 0.04 -0.05 -0.04 0.95 0.91 1xygA1 ARG 268 H 0.02 0.09 0.23 -0.55 8.46 8.24 1xygA1 ARG 268 HA 0.02 0.27 0.87 -0.75 4.34 4.74 1xygA1 ARG 268 HB2 0.01 -0.10 0.10 -0.04 1.90 1.87 1xygA1 ARG 268 HB3 0.01 -0.09 0.16 -0.04 1.80 1.84 1xygA1 ARG 268 HG2 0.01 0.06 -0.08 -0.04 1.67 1.62 1xygA1 ARG 268 HG3 0.01 0.18 -0.07 -0.04 1.67 1.75 1xygA1 ARG 268 HD2 0.01 -0.02 0.03 -0.04 3.22 3.19 1xygA1 ARG 268 HD3 0.01 0.06 0.01 -0.04 3.22 3.26 1xygA1 THR 269 H 0.02 0.22 0.14 -0.55 8.28 8.11 1xygA1 THR 269 HA 0.03 0.13 0.32 -0.75 4.39 4.11 1xygA1 THR 269 HB 0.01 0.03 -0.11 -0.04 4.32 4.21 1xygA1 THR 269 HG23 0.04 0.02 -0.03 -0.04 1.22 1.21 1xygA1 GLU 270 H 0.01 0.09 -0.20 -0.55 8.60 7.95 1xygA1 GLU 270 HA 0.01 0.07 0.36 -0.75 4.29 3.99 1xygA1 GLU 270 HB2 0.01 0.00 0.02 -0.04 2.09 2.08 1xygA1 GLU 270 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 1xygA1 GLU 270 HG2 -0.01 0.07 0.03 -0.04 2.34 2.39 1xygA1 GLU 270 HG3 -0.03 0.03 0.04 -0.04 2.34 2.33 1xygA1 ASP 271 H 0.02 0.21 -0.34 -0.55 8.40 7.75 1xygA1 ASP 271 HA 0.02 0.06 0.46 -0.75 4.63 4.42 1xygA1 ASP 271 HB2 0.02 0.16 0.13 -0.04 2.71 2.98 1xygA1 ASP 271 HB3 0.01 0.07 0.04 -0.04 2.70 2.78 1xygA1 LEU 272 H 0.04 0.29 -0.13 -0.55 8.37 8.02 1xygA1 LEU 272 HA 0.02 0.07 0.37 -0.75 4.35 4.06 1xygA1 LEU 272 HB2 0.05 0.06 0.09 -0.04 1.64 1.79 1xygA1 LEU 272 HB3 0.04 -0.00 -0.04 -0.04 1.64 1.59 1xygA1 LEU 272 HG 0.03 0.06 -0.05 -0.04 1.64 1.65 1xygA1 LEU 272 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 1xygA1 LEU 272 HD23 0.03 0.03 -0.14 -0.04 0.89 0.77 1xygA1 HIS 273 H 0.11 0.51 -0.15 -0.55 8.41 8.34 1xygA1 HIS 273 HA -0.02 0.03 0.36 -0.75 4.63 4.24 1xygA1 HIS 273 HB2 -0.05 -0.02 0.09 -0.04 3.26 3.24 1xygA1 HIS 273 HB3 -0.03 0.09 0.16 -0.04 3.20 3.38 1xygA1 HIS 273 HD2 -0.09 -0.04 0.05 -0.04 6.97 6.85 1xygA1 HIS 273 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.66 1xygA1 GLN 274 H 0.07 0.53 -0.12 -0.55 8.47 8.41 1xygA1 GLN 274 HA -0.06 0.01 0.43 -0.75 4.36 3.99 1xygA1 GLN 274 HB2 0.05 0.03 0.14 -0.04 2.15 2.33 1xygA1 GLN 274 HB3 0.01 0.09 0.14 -0.04 2.02 2.22 1xygA1 GLN 274 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.34 1xygA1 GLN 274 HG3 -0.01 0.01 -0.13 -0.04 2.39 2.22 1xygA1 GLN 274 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 1xygA1 GLN 274 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.64 1xygA1 GLN 275 H -0.02 0.58 -0.16 -0.55 8.47 8.32 1xygA1 GLN 275 HA -0.05 0.01 0.41 -0.75 4.36 3.98 1xygA1 GLN 275 HB2 -0.02 0.05 0.11 -0.04 2.15 2.25 1xygA1 GLN 275 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 1xygA1 GLN 275 HG2 -0.02 0.03 -0.09 -0.04 2.40 2.27 1xygA1 GLN 275 HG3 -0.05 -0.03 -0.27 -0.04 2.39 1.99 1xygA1 GLN 275 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 1xygA1 GLN 275 HE22 -0.02 0.03 0.01 -0.04 7.69 7.66 1xygA1 LEU 276 H -0.06 0.53 -0.18 -0.55 8.37 8.11 1xygA1 LEU 276 HA -0.06 0.05 0.41 -0.75 4.35 3.99 1xygA1 LEU 276 HB2 -0.08 0.08 0.11 -0.04 1.64 1.71 1xygA1 LEU 276 HB3 0.06 -0.04 -0.07 -0.04 1.64 1.54 1xygA1 LEU 276 HG 0.01 0.12 0.01 -0.04 1.64 1.73 1xygA1 LEU 276 HD13 0.05 -0.04 -0.14 -0.04 0.93 0.76 1xygA1 LEU 276 HD23 0.10 0.04 -0.01 -0.04 0.89 0.99 1xygA1 LYS 277 H -0.20 0.62 -0.09 -0.55 8.42 8.20 1xygA1 LYS 277 HA -0.08 0.02 0.36 -0.75 4.32 3.86 1xygA1 LYS 277 HB2 -0.41 0.08 0.12 -0.04 1.87 1.62 1xygA1 LYS 277 HB3 -0.13 0.03 0.12 -0.04 1.79 1.76 1xygA1 LYS 277 HG2 -0.05 -0.02 -0.04 -0.04 1.46 1.31 1xygA1 LYS 277 HG3 -0.09 0.02 0.07 -0.04 1.46 1.43 1xygA1 LYS 277 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1xygA1 LYS 277 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.56 1xygA1 LYS 277 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 1xygA1 LYS 277 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1xygA1 THR 278 H -0.08 0.59 -0.21 -0.55 8.28 8.03 1xygA1 THR 278 HA -0.05 -0.00 0.49 -0.75 4.39 4.08 1xygA1 THR 278 HB -0.07 0.12 0.18 -0.04 4.32 4.51 1xygA1 THR 278 HG23 -0.05 -0.02 -0.11 -0.04 1.22 1.00 1xygA1 SER 279 H -0.15 0.64 -0.02 -0.55 8.46 8.39 1xygA1 SER 279 HA -0.19 0.00 0.42 -0.75 4.49 3.97 1xygA1 SER 279 HB2 -0.53 0.05 0.12 -0.04 3.95 3.55 1xygA1 SER 279 HB3 -0.60 -0.06 0.07 -0.04 3.93 3.30 1xygA1 TYR 280 H -0.06 0.40 -0.39 -0.55 8.29 7.69 1xygA1 TYR 280 HA 0.00 0.13 0.98 -0.75 4.56 4.92 1xygA1 TYR 280 HB2 -0.01 0.10 -0.01 -0.04 3.06 3.10 1xygA1 TYR 280 HB3 0.02 0.07 0.17 -0.04 2.98 3.19 1xygA1 TYR 280 HD2 0.01 0.00 -0.04 -0.04 7.15 7.08 1xygA1 TYR 280 HE2 0.02 0.02 -0.10 -0.04 6.85 6.76 1xygA1 GLU 281 H 0.01 0.33 -0.11 -0.55 8.60 8.29 1xygA1 GLU 281 HA 0.02 0.04 0.44 -0.75 4.29 4.04 1xygA1 GLU 281 HB2 -0.00 -0.10 0.11 -0.04 2.09 2.05 1xygA1 GLU 281 HB3 -0.01 0.27 0.27 -0.04 1.99 2.48 1xygA1 GLU 281 HG2 -0.01 0.08 0.11 -0.04 2.34 2.49 1xygA1 GLU 281 HG3 -0.00 -0.05 -0.12 -0.04 2.34 2.12 1xygA1 ASP 282 H 0.03 0.12 -0.26 -0.55 8.40 7.74 1xygA1 ASP 282 HA 0.01 0.22 0.86 -0.75 4.63 4.97 1xygA1 ASP 282 HB2 0.02 0.02 0.03 -0.04 2.71 2.73 1xygA1 ASP 282 HB3 0.01 -0.04 0.16 -0.04 2.70 2.78 1xygA1 GLU 283 H 0.08 0.59 -0.34 -0.55 8.60 8.38 1xygA1 GLU 283 HA 0.04 0.01 0.75 -0.75 4.29 4.34 1xygA1 GLU 283 HB2 0.15 0.32 0.25 -0.04 2.09 2.78 1xygA1 GLU 283 HB3 0.10 -0.21 0.05 -0.04 1.99 1.89 1xygA1 GLU 283 HG2 0.16 -0.06 -0.04 -0.04 2.34 2.36 1xygA1 GLU 283 HG3 0.47 0.07 0.11 -0.04 2.34 2.94 1xygA1 GLU 284 H -0.10 0.12 0.16 -0.55 8.60 8.23 1xygA1 GLU 284 HA -0.10 0.13 0.37 -0.75 4.29 3.94 1xygA1 GLU 284 HB2 -0.27 0.03 0.10 -0.04 2.09 1.91 1xygA1 GLU 284 HB3 -0.69 -0.09 0.13 -0.04 1.99 1.30 1xygA1 GLU 284 HG2 -0.70 -0.03 -0.06 -0.04 2.34 1.51 1xygA1 GLU 284 HG3 -1.16 0.02 -0.31 -0.04 2.34 0.85 1xygA1 PHE 285 H -0.13 0.02 -0.09 -0.55 8.34 7.59 1xygA1 PHE 285 HA 0.20 0.19 0.63 -0.75 4.62 4.88 1xygA1 PHE 285 HB2 -0.05 -0.05 0.03 -0.04 3.15 3.04 1xygA1 PHE 285 HB3 -0.11 0.16 0.16 -0.04 3.06 3.24 1xygA1 PHE 285 HD2 -0.47 -0.04 -0.14 -0.04 7.28 6.59 1xygA1 PHE 285 HE2 -0.22 0.11 -0.07 -0.04 7.38 7.15 1xygA1 PHE 285 HZ -0.08 -0.00 -0.09 -0.04 7.32 7.11 1xygA1 VAL 286 H 0.07 0.22 -0.37 -0.55 8.24 7.61 1xygA1 VAL 286 HA 0.02 0.22 1.07 -0.75 4.13 4.68 1xygA1 VAL 286 HB -0.33 0.03 0.11 -0.04 2.12 1.89 1xygA1 VAL 286 HG13 -0.73 0.00 -0.19 -0.04 0.97 0.01 1xygA1 VAL 286 HG23 -0.20 -0.04 -0.16 -0.04 0.95 0.50 1xygA1 LYS 287 H 0.13 0.73 0.32 -0.55 8.42 9.05 1xygA1 LYS 287 HA 0.01 0.25 0.94 -0.75 4.32 4.77 1xygA1 LYS 287 HB2 -0.09 -0.11 0.11 -0.04 1.87 1.74 1xygA1 LYS 287 HB3 -0.15 -0.00 -0.05 -0.04 1.79 1.55 1xygA1 LYS 287 HG2 0.18 -0.02 -0.18 -0.04 1.46 1.40 1xygA1 LYS 287 HG3 -0.09 -0.06 -0.07 -0.04 1.46 1.19 1xygA1 LYS 287 HD2 -0.05 -0.05 -0.04 -0.04 1.69 1.52 1xygA1 LYS 287 HD3 0.03 0.19 -0.37 -0.04 1.68 1.50 1xygA1 LYS 287 HE2 0.07 0.11 0.01 -0.04 2.99 3.14 1xygA1 LYS 287 HE3 -0.11 -0.13 -0.02 -0.04 2.99 2.68 1xygA1 VAL 288 H -0.00 0.26 0.11 -0.55 8.24 8.05 1xygA1 VAL 288 HA 0.01 0.17 0.87 -0.75 4.13 4.41 1xygA1 VAL 288 HB -0.04 -0.01 0.10 -0.04 2.12 2.12 1xygA1 VAL 288 HG13 -0.14 0.02 -0.12 -0.04 0.97 0.69 1xygA1 VAL 288 HG23 0.08 0.01 -0.33 -0.04 0.95 0.67 1xygA1 LEU 289 H -0.01 0.61 0.30 -0.55 8.37 8.72 1xygA1 LEU 289 HA -0.05 0.06 0.53 -0.75 4.35 4.14 1xygA1 LEU 289 HB2 -0.02 0.08 -0.01 -0.04 1.64 1.64 1xygA1 LEU 289 HB3 -0.04 -0.09 0.06 -0.04 1.64 1.52 1xygA1 LEU 289 HG -0.03 0.12 -0.03 -0.04 1.64 1.67 1xygA1 LEU 289 HD13 0.02 -0.01 -0.25 -0.04 0.93 0.65 1xygA1 LEU 289 HD23 -0.28 -0.02 -0.17 -0.04 0.89 0.37 1xygA1 ASP 290 H -0.02 0.07 0.14 -0.55 8.40 8.04 1xygA1 ASP 290 HA 0.07 0.07 0.48 -0.75 4.63 4.50 1xygA1 ASP 290 HB2 -0.04 -0.03 0.09 -0.04 2.71 2.69 1xygA1 ASP 290 HB3 -0.07 0.03 0.08 -0.04 2.70 2.70 1xygA1 GLU 291 H -0.45 0.08 0.19 -0.55 8.60 7.87 1xygA1 GLU 291 HA -0.34 0.08 0.48 -0.75 4.29 3.75 1xygA1 GLU 291 HB2 -0.32 -0.03 0.16 -0.04 2.09 1.86 1xygA1 GLU 291 HB3 -0.24 0.02 0.04 -0.04 1.99 1.77 1xygA1 GLU 291 HG2 -0.36 0.07 0.08 -0.04 2.34 2.09 1xygA1 GLU 291 HG3 -1.41 0.02 0.13 -0.04 2.34 1.04 1xygA1 GLY 292 H -0.51 0.28 0.21 -0.55 8.43 7.85 1xygA1 GLY 292 HA2 0.03 -0.02 0.36 -0.51 4.01 3.86 1xygA1 GLY 292 HA3 -0.03 0.11 0.59 -0.51 4.01 4.16 1xygA1 VAL 293 H -0.13 0.56 -0.37 -0.55 8.24 7.76 1xygA1 VAL 293 HA 0.06 0.03 0.56 -0.75 4.13 4.02 1xygA1 VAL 293 HB -0.03 0.05 0.04 -0.04 2.12 2.13 1xygA1 VAL 293 HG13 0.00 -0.02 -0.20 -0.04 0.97 0.71 1xygA1 VAL 293 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 1xygA1 VAL 294 H 0.12 0.13 0.13 -0.55 8.24 8.07 1xygA1 VAL 294 HA 0.39 0.18 0.67 -0.75 4.13 4.62 1xygA1 VAL 294 HB 0.07 -0.06 0.11 -0.04 2.12 2.20 1xygA1 VAL 294 HG13 0.02 0.04 -0.13 -0.04 0.97 0.86 1xygA1 VAL 294 HG23 0.07 0.02 -0.05 -0.04 0.95 0.95 1xygA1 PRO 295 HA 0.10 0.08 0.44 -0.51 4.44 4.55 1xygA1 PRO 295 HB2 0.13 -0.02 -0.15 -0.04 2.28 2.20 1xygA1 PRO 295 HB3 0.14 0.05 -0.15 -0.04 2.02 2.02 1xygA1 PRO 295 HG2 0.12 -0.06 -0.11 -0.04 2.03 1.94 1xygA1 PRO 295 HG3 0.14 0.12 -0.16 -0.04 2.03 2.10 1xygA1 PRO 295 HD2 0.27 0.04 0.17 -0.04 3.68 4.13 1xygA1 PRO 295 HD3 0.20 0.31 0.06 -0.04 3.65 4.17 1xygA1 ARG 296 H 0.10 0.24 0.10 -0.55 8.46 8.35 1xygA1 ARG 296 HA 0.12 0.21 0.79 -0.75 4.34 4.72 1xygA1 ARG 296 HB2 0.04 -0.02 0.05 -0.04 1.90 1.93 1xygA1 ARG 296 HB3 0.31 -0.13 0.02 -0.04 1.80 1.96 1xygA1 ARG 296 HG2 0.05 0.18 -0.26 -0.04 1.67 1.60 1xygA1 ARG 296 HG3 -0.01 0.10 -0.18 -0.04 1.67 1.55 1xygA1 ARG 296 HD2 -0.10 -0.02 -0.03 -0.04 3.22 3.03 1xygA1 ARG 296 HD3 -0.09 0.06 -0.06 -0.04 3.22 3.10 1xygA1 THR 297 H 0.09 0.24 0.06 -0.55 8.28 8.13 1xygA1 THR 297 HA -0.00 0.12 0.34 -0.75 4.39 4.10 1xygA1 THR 297 HB -0.05 -0.10 0.10 -0.04 4.32 4.23 1xygA1 THR 297 HG23 0.00 0.06 -0.12 -0.04 1.22 1.13 1xygA1 HIS 298 H 0.28 0.08 -0.29 -0.55 8.41 7.93 1xygA1 HIS 298 HA 0.10 0.05 0.32 -0.75 4.63 4.35 1xygA1 HIS 298 HB2 -0.03 0.06 -0.08 -0.04 3.26 3.16 1xygA1 HIS 298 HB3 0.35 0.05 0.02 -0.04 3.20 3.58 1xygA1 HIS 298 HD2 0.17 0.03 0.01 -0.04 6.97 7.12 1xygA1 HIS 298 HE1 0.04 0.04 -0.00 -0.04 7.75 7.78 1xygA1 ASN 299 H 0.06 0.28 -0.47 -0.55 8.53 7.84 1xygA1 ASN 299 HA -0.09 0.15 0.38 -0.75 4.76 4.44 1xygA1 ASN 299 HB2 0.04 0.07 0.04 -0.04 2.88 2.99 1xygA1 ASN 299 HB3 0.05 0.05 0.06 -0.04 2.79 2.90 1xygA1 ASN 299 HD21 -0.08 0.05 -0.02 -0.04 7.03 6.94 1xygA1 ASN 299 HD22 0.05 -0.08 0.05 -0.04 7.74 7.72 1xygA1 VAL 300 H -0.03 0.29 -0.35 -0.55 8.24 7.60 1xygA1 VAL 300 HA -0.04 0.27 0.83 -0.75 4.13 4.43 1xygA1 VAL 300 HB -0.05 0.01 0.05 -0.04 2.12 2.08 1xygA1 VAL 300 HG13 -0.51 0.01 -0.31 -0.04 0.97 0.12 1xygA1 VAL 300 HG23 -0.07 -0.03 -0.26 -0.04 0.95 0.55 1xygA1 ARG 301 H 0.03 0.26 -0.20 -0.55 8.46 7.99 1xygA1 ARG 301 HA -0.01 -0.20 0.41 -0.75 4.34 3.78 1xygA1 ARG 301 HB2 0.05 0.06 0.14 -0.04 1.90 2.12 1xygA1 ARG 301 HB3 0.09 0.17 0.08 -0.04 1.80 2.10 1xygA1 ARG 301 HG2 0.01 0.06 -0.06 -0.04 1.67 1.64 1xygA1 ARG 301 HG3 -0.02 -0.19 0.01 -0.04 1.67 1.43 1xygA1 ARG 301 HD2 -0.01 -0.10 0.03 -0.04 3.22 3.11 1xygA1 ARG 301 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1xygA1 GLY 302 H -0.03 -0.06 0.26 -0.55 8.43 8.06 1xygA1 GLY 302 HA2 -0.05 -0.07 0.34 -0.51 4.01 3.71 1xygA1 GLY 302 HA3 -0.00 0.13 0.51 -0.51 4.01 4.13 1xygA1 SER 303 H 0.00 0.34 0.04 -0.55 8.46 8.30 1xygA1 SER 303 HA 0.03 0.28 0.76 -0.75 4.49 4.80 1xygA1 SER 303 HB2 0.31 0.13 0.09 -0.04 3.95 4.44 1xygA1 SER 303 HB3 0.19 0.05 -0.45 -0.04 3.93 3.67 1xygA1 ASN 304 H -0.16 0.38 0.13 -0.55 8.53 8.33 1xygA1 ASN 304 HA -0.21 -0.11 0.80 -0.75 4.76 4.48 1xygA1 ASN 304 HB2 -0.34 0.02 0.05 -0.04 2.88 2.57 1xygA1 ASN 304 HB3 -0.80 0.17 0.10 -0.04 2.79 2.22 1xygA1 ASN 304 HD21 -0.76 -0.02 -0.09 -0.04 7.03 6.13 1xygA1 ASN 304 HD22 -2.41 0.07 -0.00 -0.04 7.74 5.36 1xygA1 TYR 305 H 0.07 0.03 -0.27 -0.55 8.29 7.57 1xygA1 TYR 305 HA 0.18 0.31 0.82 -0.75 4.56 5.12 1xygA1 TYR 305 HB2 -0.04 -0.07 0.03 -0.04 3.06 2.94 1xygA1 TYR 305 HB3 0.08 0.06 -0.04 -0.04 2.98 3.04 1xygA1 TYR 305 HD2 0.12 0.00 0.04 -0.04 7.15 7.28 1xygA1 TYR 305 HE2 0.01 0.18 -0.07 -0.04 6.85 6.94 1xygA1 CYS 306 H 0.24 0.72 0.39 -0.55 8.50 9.29 1xygA1 CYS 306 HA 0.01 0.33 1.06 -0.75 4.58 5.23 1xygA1 CYS 306 HB2 0.00 -0.08 -0.05 -0.04 2.97 2.80 1xygA1 CYS 306 HB3 0.02 0.06 0.20 -0.04 2.97 3.21 1xygA1 HIS 307 H 0.06 0.32 0.26 -0.55 8.41 8.51 1xygA1 HIS 307 HA 0.02 0.35 1.08 -0.75 4.63 5.32 1xygA1 HIS 307 HB2 0.03 -0.13 0.06 -0.04 3.26 3.19 1xygA1 HIS 307 HB3 0.02 0.03 -0.01 -0.04 3.20 3.19 1xygA1 HIS 307 HD2 -0.01 -0.11 -0.08 -0.04 6.97 6.72 1xygA1 HIS 307 HE1 -0.16 0.05 -0.11 -0.04 7.75 7.49 1xygA1 MET 308 H 0.07 0.67 0.43 -0.55 8.47 9.09 1xygA1 MET 308 HA 0.09 0.33 1.07 -0.75 4.52 5.27 1xygA1 MET 308 HB2 0.06 0.02 0.10 -0.04 2.15 2.29 1xygA1 MET 308 HB3 0.05 -0.05 -0.07 -0.04 2.03 1.91 1xygA1 MET 308 HG2 0.02 0.09 -0.12 -0.04 2.63 2.59 1xygA1 MET 308 HG3 0.05 -0.06 -0.13 -0.04 2.56 2.37 1xygA1 MET 308 HE3 -0.05 0.00 -0.29 -0.04 2.10 1.73 1xygA1 SER 309 H 0.10 0.53 0.43 -0.55 8.46 8.98 1xygA1 SER 309 HA -0.02 0.13 0.72 -0.75 4.49 4.57 1xygA1 SER 309 HB2 0.02 -0.01 -0.14 -0.04 3.95 3.78 1xygA1 SER 309 HB3 0.18 -0.09 0.05 -0.04 3.93 4.03 1xygA1 VAL 310 H -0.19 0.19 0.18 -0.55 8.24 7.86 1xygA1 VAL 310 HA 0.04 0.32 1.15 -0.75 4.13 4.89 1xygA1 VAL 310 HB -0.01 -0.06 0.06 -0.04 2.12 2.07 1xygA1 VAL 310 HG13 0.04 -0.00 -0.09 -0.04 0.97 0.88 1xygA1 VAL 310 HG23 0.04 0.00 -0.21 -0.04 0.95 0.75 1xygA1 PHE 311 H 0.23 0.71 0.42 -0.55 8.34 9.15 1xygA1 PHE 311 HA 0.01 0.13 0.95 -0.75 4.62 4.95 1xygA1 PHE 311 HB2 0.01 -0.04 -0.02 -0.04 3.15 3.06 1xygA1 PHE 311 HB3 0.01 0.07 0.09 -0.04 3.06 3.19 1xygA1 PHE 311 HD2 0.00 0.11 -0.11 -0.04 7.28 7.24 1xygA1 PHE 311 HE2 0.00 0.07 -0.30 -0.04 7.38 7.12 1xygA1 PHE 311 HZ 0.01 0.09 -0.34 -0.04 7.32 7.04 1xygA1 PRO 312 HA 0.08 0.10 0.72 -0.51 4.44 4.83 1xygA1 PRO 312 HB2 0.05 0.16 0.04 -0.04 2.28 2.50 1xygA1 PRO 312 HB3 0.05 -0.09 0.14 -0.04 2.02 2.07 1xygA1 PRO 312 HG2 0.09 0.05 0.04 -0.04 2.03 2.16 1xygA1 PRO 312 HG3 0.06 0.03 0.07 -0.04 2.03 2.14 1xygA1 PRO 312 HD2 0.20 0.11 0.25 -0.04 3.68 4.20 1xygA1 PRO 312 HD3 0.06 0.09 0.19 -0.04 3.65 3.95 1xygA1 ASP 313 H 0.07 0.59 0.26 -0.55 8.40 8.78 1xygA1 ASP 313 HA 0.09 0.09 0.64 -0.75 4.63 4.70 1xygA1 ASP 313 HB2 0.11 -0.02 -0.39 -0.04 2.71 2.37 1xygA1 ASP 313 HB3 0.07 0.19 -0.10 -0.04 2.70 2.82 1xygA1 ARG 314 H 0.04 0.12 0.09 -0.55 8.46 8.16 1xygA1 ARG 314 HA 0.03 0.08 0.36 -0.75 4.34 4.05 1xygA1 ARG 314 HB2 0.02 0.02 0.09 -0.04 1.90 1.98 1xygA1 ARG 314 HB3 0.01 -0.04 0.09 -0.04 1.80 1.82 1xygA1 ARG 314 HG2 0.01 0.01 -0.20 -0.04 1.67 1.45 1xygA1 ARG 314 HG3 0.01 0.01 0.05 -0.04 1.67 1.70 1xygA1 ARG 314 HD2 0.01 0.00 0.00 -0.04 3.22 3.19 1xygA1 ARG 314 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1xygA1 ILE 315 H 0.03 -0.02 -0.26 -0.55 8.25 7.45 1xygA1 ILE 315 HA 0.01 0.12 0.50 -0.75 4.18 4.06 1xygA1 ILE 315 HB 0.02 -0.06 0.06 -0.04 1.89 1.87 1xygA1 ILE 315 HG12 -0.00 0.04 -0.02 -0.04 1.49 1.48 1xygA1 ILE 315 HG13 0.00 -0.12 -0.00 -0.04 1.21 1.05 1xygA1 ILE 315 HG23 0.01 0.04 -0.13 -0.04 0.93 0.81 1xygA1 ILE 315 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 1xygA1 PRO 316 HA 0.02 0.01 0.47 -0.51 4.44 4.43 1xygA1 PRO 316 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 1xygA1 PRO 316 HB3 0.01 0.02 0.15 -0.04 2.02 2.16 1xygA1 PRO 316 HG2 0.01 0.00 0.13 -0.04 2.03 2.13 1xygA1 PRO 316 HG3 0.01 0.02 0.12 -0.04 2.03 2.14 1xygA1 PRO 316 HD2 0.01 0.00 0.30 -0.04 3.68 3.95 1xygA1 PRO 316 HD3 0.01 0.27 0.29 -0.04 3.65 4.19 1xygA1 GLY 317 H 0.02 0.13 0.22 -0.55 8.43 8.26 1xygA1 GLY 317 HA2 0.02 0.03 0.40 -0.51 4.01 3.95 1xygA1 GLY 317 HA3 0.02 0.14 0.67 -0.51 4.01 4.34 1xygA1 ARG 318 H 0.04 0.46 -0.14 -0.55 8.46 8.26 1xygA1 ARG 318 HA 0.05 0.18 1.22 -0.75 4.34 5.04 1xygA1 ARG 318 HB2 0.05 0.13 0.06 -0.04 1.90 2.10 1xygA1 ARG 318 HB3 0.08 -0.05 0.05 -0.04 1.80 1.84 1xygA1 ARG 318 HG2 0.06 0.17 -0.13 -0.04 1.67 1.73 1xygA1 ARG 318 HG3 0.03 -0.02 -0.16 -0.04 1.67 1.48 1xygA1 ARG 318 HD2 0.03 -0.07 -0.06 -0.04 3.22 3.08 1xygA1 ARG 318 HD3 0.07 -0.04 -0.07 -0.04 3.22 3.14 1xygA1 ALA 319 H 0.08 0.74 0.41 -0.55 8.40 9.08 1xygA1 ALA 319 HA 0.09 0.05 0.97 -0.75 4.34 4.69 1xygA1 ALA 319 HB3 0.06 -0.00 -0.04 -0.04 1.41 1.39 1xygA1 ILE 320 H 0.14 0.83 0.33 -0.55 8.25 9.00 1xygA1 ILE 320 HA -0.02 0.35 1.15 -0.75 4.18 4.90 1xygA1 ILE 320 HB 0.12 -0.04 -0.00 -0.04 1.89 1.93 1xygA1 ILE 320 HG12 0.22 0.06 -0.15 -0.04 1.49 1.58 1xygA1 ILE 320 HG13 0.14 -0.10 -0.48 -0.04 1.21 0.73 1xygA1 ILE 320 HG23 -0.22 -0.01 -0.21 -0.04 0.93 0.45 1xygA1 ILE 320 HD13 0.13 -0.00 -0.09 -0.04 0.88 0.87 1xygA1 ILE 321 H -0.06 0.72 0.37 -0.55 8.25 8.73 1xygA1 ILE 321 HA 0.14 0.32 1.20 -0.75 4.18 5.09 1xygA1 ILE 321 HB 0.02 -0.05 0.12 -0.04 1.89 1.94 1xygA1 ILE 321 HG12 0.06 0.02 -0.12 -0.04 1.49 1.41 1xygA1 ILE 321 HG13 0.05 -0.12 -0.40 -0.04 1.21 0.70 1xygA1 ILE 321 HG23 0.06 0.01 -0.18 -0.04 0.93 0.77 1xygA1 ILE 321 HD13 0.05 0.00 -0.18 -0.04 0.88 0.71 1xygA1 ILE 322 H 0.19 0.60 0.38 -0.55 8.25 8.86 1xygA1 ILE 322 HA 0.03 0.28 1.13 -0.75 4.18 4.86 1xygA1 ILE 322 HB 0.24 -0.01 0.17 -0.04 1.89 2.24 1xygA1 ILE 322 HG12 -0.06 0.00 -0.06 -0.04 1.49 1.33 1xygA1 ILE 322 HG13 0.06 -0.03 -0.25 -0.04 1.21 0.94 1xygA1 ILE 322 HG23 0.06 -0.00 -0.13 -0.04 0.93 0.82 1xygA1 ILE 322 HD13 -0.18 0.00 -0.07 -0.04 0.88 0.59 1xygA1 SER 323 H 0.05 0.47 0.34 -0.55 8.46 8.77 1xygA1 SER 323 HA 0.07 0.28 1.05 -0.75 4.49 5.14 1xygA1 SER 323 HB2 0.05 -0.02 -0.08 -0.04 3.95 3.87 1xygA1 SER 323 HB3 0.06 -0.06 0.16 -0.04 3.93 4.04 1xygA1 VAL 324 H 0.06 0.71 0.36 -0.55 8.24 8.82 1xygA1 VAL 324 HA 0.03 0.29 1.25 -0.75 4.13 4.95 1xygA1 VAL 324 HB 0.01 -0.05 0.08 -0.04 2.12 2.13 1xygA1 VAL 324 HG13 0.06 -0.03 -0.29 -0.04 0.97 0.67 1xygA1 VAL 324 HG23 0.02 0.04 -0.18 -0.04 0.95 0.80 1xygA1 ILE 325 H -0.01 0.48 0.39 -0.55 8.25 8.56 1xygA1 ILE 325 HA -0.04 0.39 0.69 -0.75 4.18 4.47 1xygA1 ILE 325 HB -0.04 -0.09 -0.02 -0.04 1.89 1.70 1xygA1 ILE 325 HG12 -0.01 0.02 -0.23 -0.04 1.49 1.23 1xygA1 ILE 325 HG13 -0.04 -0.22 -0.63 -0.04 1.21 0.28 1xygA1 ILE 325 HG23 -0.01 0.04 -0.33 -0.04 0.93 0.59 1xygA1 ILE 325 HD13 -0.04 0.00 -0.31 -0.04 0.88 0.49 1xygA1 ASP 326 H -0.05 0.38 0.17 -0.55 8.40 8.35 1xygA1 ASP 326 HA -0.05 0.01 0.78 -0.75 4.63 4.63 1xygA1 ASP 326 HB2 -0.04 0.23 0.18 -0.04 2.71 3.03 1xygA1 ASP 326 HB3 -0.06 0.15 0.37 -0.04 2.70 3.11 1xygA1 ASN 327 H -0.06 0.04 0.07 -0.55 8.53 8.03 1xygA1 ASN 327 HA -0.07 0.13 0.23 -0.75 4.76 4.30 1xygA1 ASN 327 HB2 -0.09 0.06 0.03 -0.04 2.88 2.84 1xygA1 ASN 327 HB3 -0.10 0.09 0.00 -0.04 2.79 2.75 1xygA1 ASN 327 HD21 -0.04 -0.00 -0.16 -0.04 7.03 6.79 1xygA1 ASN 327 HD22 -0.03 0.05 -0.19 -0.04 7.74 7.54 1xygA1 LEU 328 H -0.07 -0.02 -0.33 -0.55 8.37 7.41 1xygA1 LEU 328 HA -0.05 0.19 0.54 -0.75 4.35 4.28 1xygA1 LEU 328 HB2 -0.09 -0.03 -0.00 -0.04 1.64 1.48 1xygA1 LEU 328 HB3 -0.08 0.07 -0.01 -0.04 1.64 1.58 1xygA1 LEU 328 HG -0.08 -0.10 -0.09 -0.04 1.64 1.33 1xygA1 LEU 328 HD13 -0.18 0.02 -0.06 -0.04 0.93 0.68 1xygA1 LEU 328 HD23 -0.00 0.04 -0.15 -0.04 0.89 0.73 1xygA1 VAL 329 H -0.09 0.22 -0.22 -0.55 8.24 7.60 1xygA1 VAL 329 HA -0.12 0.11 0.83 -0.75 4.13 4.20 1xygA1 VAL 329 HB -0.11 0.10 0.28 -0.04 2.12 2.36 1xygA1 VAL 329 HG13 -0.17 0.02 -0.29 -0.04 0.97 0.49 1xygA1 VAL 329 HG23 -0.11 -0.03 -0.14 -0.04 0.95 0.63 1xygA1 LYS 330 H -0.11 0.29 0.22 -0.55 8.42 8.26 1xygA1 LYS 330 HA -0.17 0.07 0.38 -0.75 4.32 3.85 1xygA1 LYS 330 HB2 -0.15 0.16 -0.01 -0.04 1.87 1.83 1xygA1 LYS 330 HB3 -0.08 -0.09 -0.03 -0.04 1.79 1.56 1xygA1 LYS 330 HG2 -0.06 0.09 -0.15 -0.04 1.46 1.30 1xygA1 LYS 330 HG3 -0.07 -0.05 -0.17 -0.04 1.46 1.12 1xygA1 LYS 330 HD2 -0.14 -0.10 0.11 -0.04 1.69 1.52 1xygA1 LYS 330 HD3 -0.22 0.18 0.05 -0.04 1.68 1.64 1xygA1 LYS 330 HE2 -0.04 0.07 -0.06 -0.04 2.99 2.92 1xygA1 LYS 330 HE3 -0.06 -0.04 -0.03 -0.04 2.99 2.82 1xygA1 GLY 331 H -0.08 0.12 -0.51 -0.55 8.43 7.41 1xygA1 GLY 331 HA2 -0.06 0.16 0.44 -0.51 4.01 4.04 1xygA1 GLY 331 HA3 -0.06 -0.09 0.23 -0.51 4.01 3.58 1xygA1 ALA 332 H -0.08 0.24 -0.79 -0.55 8.40 7.23 1xygA1 ALA 332 HA -0.03 0.25 0.48 -0.75 4.34 4.28 1xygA1 ALA 332 HB3 -0.02 0.02 0.03 -0.04 1.41 1.41 1xygA1 SER 333 H -0.08 0.31 0.22 -0.55 8.46 8.36 1xygA1 SER 333 HA -0.15 0.04 0.39 -0.75 4.49 4.02 1xygA1 SER 333 HB2 -0.13 0.07 0.13 -0.04 3.95 3.98 1xygA1 SER 333 HB3 -0.20 0.03 -0.05 -0.04 3.93 3.67 1xygA1 GLY 334 H -0.13 0.25 0.00 -0.55 8.43 8.01 1xygA1 GLY 334 HA2 -0.15 0.13 0.41 -0.51 4.01 3.89 1xygA1 GLY 334 HA3 -0.18 -0.08 0.05 -0.51 4.01 3.28 1xygA1 GLN 335 H -0.12 0.34 -0.16 -0.55 8.47 7.98 1xygA1 GLN 335 HA -0.14 0.03 0.45 -0.75 4.36 3.95 1xygA1 GLN 335 HB2 -0.11 0.10 0.12 -0.04 2.15 2.22 1xygA1 GLN 335 HB3 -0.09 0.13 0.01 -0.04 2.02 2.03 1xygA1 GLN 335 HG2 -0.09 0.06 -0.07 -0.04 2.40 2.26 1xygA1 GLN 335 HG3 -0.08 -0.12 0.13 -0.04 2.39 2.28 1xygA1 GLN 335 HE21 -0.10 -0.11 -0.03 -0.04 6.97 6.68 1xygA1 GLN 335 HE22 -0.11 0.09 -0.09 -0.04 7.69 7.54 1xygA1 ALA 336 H -0.06 0.45 -0.23 -0.55 8.40 8.01 1xygA1 ALA 336 HA 0.08 0.02 0.34 -0.75 4.34 4.02 1xygA1 ALA 336 HB3 0.03 0.03 0.02 -0.04 1.41 1.45 1xygA1 LEU 337 H -0.04 0.49 -0.23 -0.55 8.37 8.05 1xygA1 LEU 337 HA 0.43 -0.01 0.40 -0.75 4.35 4.42 1xygA1 LEU 337 HB2 -0.06 -0.04 0.08 -0.04 1.64 1.58 1xygA1 LEU 337 HB3 -0.01 0.12 0.11 -0.04 1.64 1.82 1xygA1 LEU 337 HG 0.18 0.09 -0.24 -0.04 1.64 1.63 1xygA1 LEU 337 HD13 0.38 -0.04 -0.04 -0.04 0.93 1.19 1xygA1 LEU 337 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.87 1xygA1 GLN 338 H -0.02 0.43 -0.20 -0.55 8.47 8.14 1xygA1 GLN 338 HA 0.05 0.18 0.41 -0.75 4.36 4.26 1xygA1 GLN 338 HB2 -0.16 0.07 0.15 -0.04 2.15 2.17 1xygA1 GLN 338 HB3 -0.04 0.08 0.15 -0.04 2.02 2.16 1xygA1 GLN 338 HG2 0.06 -0.05 -0.06 -0.04 2.40 2.30 1xygA1 GLN 338 HG3 0.04 0.10 0.03 -0.04 2.39 2.52 1xygA1 GLN 338 HE21 0.16 -0.07 -0.04 -0.04 6.97 6.99 1xygA1 GLN 338 HE22 0.16 0.01 -0.07 -0.04 7.69 7.75 1xygA1 ASN 339 H 0.06 0.51 -0.31 -0.55 8.53 8.24 1xygA1 ASN 339 HA 0.05 -0.00 0.40 -0.75 4.76 4.46 1xygA1 ASN 339 HB2 0.06 0.13 0.12 -0.04 2.88 3.14 1xygA1 ASN 339 HB3 0.02 -0.01 -0.10 -0.04 2.79 2.66 1xygA1 ASN 339 HD21 -0.07 0.34 0.13 -0.04 7.03 7.39 1xygA1 ASN 339 HD22 -0.01 -0.07 -0.07 -0.04 7.74 7.55 1xygA1 LEU 340 H 0.16 0.49 -0.07 -0.55 8.37 8.41 1xygA1 LEU 340 HA -0.00 0.05 0.29 -0.75 4.35 3.94 1xygA1 LEU 340 HB2 -0.09 -0.00 0.03 -0.04 1.64 1.55 1xygA1 LEU 340 HB3 0.26 0.05 0.03 -0.04 1.64 1.94 1xygA1 LEU 340 HG -0.22 0.01 -0.19 -0.04 1.64 1.20 1xygA1 LEU 340 HD13 -0.31 0.00 -0.09 -0.04 0.93 0.49 1xygA1 LEU 340 HD23 -0.79 -0.03 -0.16 -0.04 0.89 -0.12 1xygA1 ASN 341 H 0.24 0.64 -0.31 -0.55 8.53 8.55 1xygA1 ASN 341 HA 0.42 -0.05 0.26 -0.75 4.76 4.63 1xygA1 ASN 341 HB2 0.17 0.17 0.12 -0.04 2.88 3.30 1xygA1 ASN 341 HB3 0.18 0.04 -0.34 -0.04 2.79 2.64 1xygA1 ASN 341 HD21 0.11 0.28 -0.10 -0.04 7.03 7.29 1xygA1 ASN 341 HD22 0.12 0.23 -0.02 -0.04 7.74 8.03 1xygA1 ILE 342 H 0.14 0.33 -0.16 -0.55 8.25 8.01 1xygA1 ILE 342 HA 0.12 0.12 0.39 -0.75 4.18 4.06 1xygA1 ILE 342 HB 0.06 -0.04 0.03 -0.04 1.89 1.90 1xygA1 ILE 342 HG12 0.08 0.15 0.14 -0.04 1.49 1.82 1xygA1 ILE 342 HG13 0.06 0.13 -0.20 -0.04 1.21 1.16 1xygA1 ILE 342 HG23 0.09 -0.00 0.04 -0.04 0.93 1.02 1xygA1 ILE 342 HD13 0.05 -0.05 -0.04 -0.04 0.88 0.81 1xygA1 MET 343 H 0.09 0.40 -0.32 -0.55 8.47 8.10 1xygA1 MET 343 HA 0.03 0.21 0.51 -0.75 4.52 4.51 1xygA1 MET 343 HB2 0.01 -0.03 0.09 -0.04 2.15 2.18 1xygA1 MET 343 HB3 -0.01 -0.00 0.00 -0.04 2.03 1.97 1xygA1 MET 343 HG2 -0.01 0.24 -0.02 -0.04 2.63 2.80 1xygA1 MET 343 HG3 0.02 -0.02 -0.11 -0.04 2.56 2.41 1xygA1 MET 343 HE3 -0.07 0.03 -0.27 -0.04 2.10 1.75 1xygA1 LEU 344 H 0.18 0.45 -0.30 -0.55 8.37 8.16 1xygA1 LEU 344 HA 0.10 0.15 0.74 -0.75 4.35 4.59 1xygA1 LEU 344 HB2 0.48 0.09 0.06 -0.04 1.64 2.23 1xygA1 LEU 344 HB3 0.45 -0.10 0.10 -0.04 1.64 2.06 1xygA1 LEU 344 HG -0.04 0.06 -0.08 -0.04 1.64 1.53 1xygA1 LEU 344 HD13 -0.48 -0.05 -0.11 -0.04 0.93 0.26 1xygA1 LEU 344 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.82 1xygA1 GLY 345 H 0.12 0.36 -0.45 -0.55 8.43 7.91 1xygA1 GLY 345 HA2 0.02 0.02 0.28 -0.51 4.01 3.83 1xygA1 GLY 345 HA3 -0.04 0.03 0.49 -0.51 4.01 3.98 1xygA1 TYR 346 H 0.35 0.58 -0.10 -0.55 8.29 8.57 1xygA1 TYR 346 HA 0.01 0.15 0.78 -0.75 4.56 4.75 1xygA1 TYR 346 HB2 0.11 0.04 -0.03 -0.04 3.06 3.13 1xygA1 TYR 346 HB3 0.01 -0.05 0.03 -0.04 2.98 2.93 1xygA1 TYR 346 HD2 0.07 -0.01 -0.14 -0.04 7.15 7.04 1xygA1 TYR 346 HE2 -0.24 0.00 -0.05 -0.04 6.85 6.52 1xygA1 PRO 347 HA 0.06 0.04 0.40 -0.51 4.44 4.43 1xygA1 PRO 347 HB2 0.05 -0.09 0.04 -0.04 2.28 2.24 1xygA1 PRO 347 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 1xygA1 PRO 347 HG2 0.05 0.02 0.07 -0.04 2.03 2.14 1xygA1 PRO 347 HG3 0.03 0.09 0.07 -0.04 2.03 2.17 1xygA1 PRO 347 HD2 0.18 0.05 0.16 -0.04 3.68 4.03 1xygA1 PRO 347 HD3 0.06 0.21 0.21 -0.04 3.65 4.09 1xygA1 GLU 348 H 0.08 0.13 0.16 -0.55 8.60 8.42 1xygA1 GLU 348 HA 0.12 0.17 0.36 -0.75 4.29 4.18 1xygA1 GLU 348 HB2 0.09 0.05 0.15 -0.04 2.09 2.34 1xygA1 GLU 348 HB3 0.11 -0.08 0.10 -0.04 1.99 2.08 1xygA1 GLU 348 HG2 0.23 -0.05 -0.15 -0.04 2.34 2.33 1xygA1 GLU 348 HG3 0.12 0.17 0.10 -0.04 2.34 2.69 1xygA1 THR 349 H 0.09 0.04 -0.23 -0.55 8.28 7.63 1xygA1 THR 349 HA 0.33 0.18 0.46 -0.75 4.39 4.61 1xygA1 THR 349 HB 0.10 -0.01 0.02 -0.04 4.32 4.38 1xygA1 THR 349 HG23 -0.08 -0.00 -0.03 -0.04 1.22 1.07 1xygA1 THR 350 H 0.05 0.47 -0.52 -0.55 8.28 7.73 1xygA1 THR 350 HA -0.09 -0.08 0.33 -0.75 4.39 3.80 1xygA1 THR 350 HB -0.10 0.12 0.03 -0.04 4.32 4.33 1xygA1 THR 350 HG23 -0.67 -0.02 -0.11 -0.04 1.22 0.39 1xygA1 GLY 351 H -0.18 0.09 0.23 -0.55 8.43 8.03 1xygA1 GLY 351 HA2 -0.14 0.03 0.34 -0.51 4.01 3.73 1xygA1 GLY 351 HA3 -0.13 0.09 0.40 -0.51 4.01 3.86 1xygA1 LEU 352 H 0.02 0.49 -0.23 -0.55 8.37 8.11 1xygA1 LEU 352 HA 0.18 0.15 0.87 -0.75 4.35 4.80 1xygA1 LEU 352 HB2 0.15 0.07 -0.10 -0.04 1.64 1.72 1xygA1 LEU 352 HB3 -0.16 -0.13 0.15 -0.04 1.64 1.46 1xygA1 LEU 352 HG 0.04 0.19 -0.44 -0.04 1.64 1.39 1xygA1 LEU 352 HD13 -0.11 0.02 -0.08 -0.04 0.93 0.72 1xygA1 LEU 352 HD23 -0.10 -0.03 0.04 -0.04 0.89 0.76 1xygA1 LEU 353 H -0.06 0.09 -0.04 -0.55 8.37 7.82 1xygA1 LEU 353 HA 0.17 0.23 0.80 -0.75 4.35 4.79 1xygA1 LEU 353 HB2 -0.03 -0.02 0.07 -0.04 1.64 1.61 1xygA1 LEU 353 HB3 0.05 0.02 0.15 -0.04 1.64 1.81 1xygA1 LEU 353 HG 0.04 0.06 -0.04 -0.04 1.64 1.66 1xygA1 LEU 353 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.86 1xygA1 LEU 353 HD23 0.05 0.02 -0.10 -0.04 0.89 0.82 1xygA1 HIS 354 H 0.16 0.04 -0.41 -0.55 8.41 7.65 1xygA1 HIS 354 HA 0.05 0.00 0.36 -0.75 4.63 4.29 1xygA1 HIS 354 HB2 0.02 -0.04 0.04 -0.04 3.26 3.24 1xygA1 HIS 354 HB3 0.03 0.10 0.02 -0.04 3.20 3.31 1xygA1 HIS 354 HD2 0.01 0.00 -0.01 -0.04 6.97 6.92 1xygA1 HIS 354 HE1 -0.01 0.44 0.09 -0.04 7.75 8.23 1xygA1 GLN 355 H 0.13 0.06 0.18 -0.55 8.47 8.29 1xygA1 GLN 355 HA 0.24 0.14 0.69 -0.75 4.36 4.67 1xygA1 GLN 355 HB2 0.09 -0.05 0.10 -0.04 2.15 2.24 1xygA1 GLN 355 HB3 0.08 0.06 0.05 -0.04 2.02 2.17 1xygA1 GLN 355 HG2 0.08 0.03 0.04 -0.04 2.40 2.52 1xygA1 GLN 355 HG3 0.05 -0.05 0.03 -0.04 2.39 2.39 1xygA1 GLN 355 HE21 0.32 -0.07 -0.09 -0.04 6.97 7.09 1xygA1 GLN 355 HE22 0.18 0.41 -0.13 -0.04 7.69 8.10 1xygA1 PRO 356 HA 0.10 0.13 0.09 -0.51 4.44 4.26 1xygA1 PRO 356 HB2 0.09 -0.05 -0.07 -0.04 2.28 2.21 1xygA1 PRO 356 HB3 0.08 -0.07 -0.36 -0.04 2.02 1.62 1xygA1 PRO 356 HG2 0.03 0.14 0.12 -0.04 2.03 2.27 1xygA1 PRO 356 HG3 0.14 -0.09 0.02 -0.04 2.03 2.06 1xygA1 PRO 356 HD2 0.07 0.07 0.14 -0.04 3.68 3.92 1xygA1 PRO 356 HD3 0.16 0.12 0.21 -0.04 3.65 4.11 1xygA1 LEU 357 H 0.08 0.51 0.15 -0.55 8.37 8.56 1xygA1 LEU 357 HA 0.08 0.17 0.73 -0.75 4.35 4.57 1xygA1 LEU 357 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 1xygA1 LEU 357 HB3 0.03 -0.13 0.17 -0.04 1.64 1.67 1xygA1 LEU 357 HG 0.01 0.08 -0.14 -0.04 1.64 1.55 1xygA1 LEU 357 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1xygA1 LEU 357 HD23 -0.00 -0.04 -0.01 -0.04 0.89 0.80 1xygA1 PHE 358 H 0.18 0.43 -0.01 -0.55 8.34 8.39 1xygA1 PHE 358 HA 0.03 -0.10 0.83 -0.75 4.62 4.63 1xygA1 PHE 358 HB2 0.05 0.12 -0.19 -0.04 3.15 3.08 1xygA1 PHE 358 HB3 0.03 0.05 -0.04 -0.04 3.06 3.06 1xygA1 PHE 358 HD2 0.06 0.04 -0.18 -0.04 7.28 7.17 1xygA1 PHE 358 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.24 1xygA1 PHE 358 HZ -0.03 -0.01 -0.05 -0.04 7.32 7.18 1xygA1 PRO 359 HA -1.31 0.09 0.17 -0.51 4.44 2.88 1xygA1 PRO 359 HB2 -0.37 0.02 0.05 -0.04 2.28 1.94 1xygA1 PRO 359 HB3 -0.85 0.03 0.04 -0.04 2.02 1.19 1xygA1 PRO 359 HG2 -0.19 0.03 0.03 -0.04 2.03 1.86 1xygA1 PRO 359 HG3 -0.21 0.03 0.05 -0.04 2.03 1.86 1xygA1 PRO 359 HD2 -0.12 0.15 0.36 -0.04 3.68 4.03 1xygA1 PRO 359 HD3 -0.28 0.07 0.08 -0.04 3.65 3.47