============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 9 0.840 45.342 -46.776 69.247 -99.200 -91.000 PHE 20 1.000 50.751 -57.858 72.284 -99.200 -91.000 TYR 21 0.840 45.987 -57.390 71.757 -99.200 -91.000 HIS 27 0.900 56.247 -59.526 69.238 -99.200 -91.000 HIS 45 0.900 34.303 -46.019 64.082 -99.200 -91.000 TYR 49 0.840 33.931 -50.849 62.466 -99.200 -91.000 HIS 53 0.900 46.851 -52.649 57.153 -99.200 -91.000 PHE 56 1.000 41.900 -56.403 66.672 -99.200 -91.000 TYR 66 0.840 41.414 -48.642 82.497 -99.200 -91.000 TRP 87 1.040 54.197 -41.694 79.767 -99.200 -91.000 TRP6 87 1.020 52.208 -42.544 78.811 -99.200 -91.000 PHE 101 1.000 53.177 -32.652 65.414 -99.200 -91.000 PHE 102 1.000 56.003 -34.238 71.103 -99.200 -91.000 HIS 111 0.900 56.628 -40.034 75.375 -99.200 -91.000 TYR 135 0.840 64.389 -57.859 65.729 -99.200 -91.000 HIS 139 0.900 68.529 -58.299 66.325 -99.200 -91.000 HIS 146 0.900 72.374 -47.985 73.506 -99.200 -91.000 HIS 181 0.900 56.070 -44.639 51.378 -99.200 -91.000 TYR 183 0.840 46.998 -41.869 49.397 -99.200 -91.000 TYR 193 0.840 51.847 -24.118 55.392 -99.200 -91.000 HIS 194 0.900 53.554 -30.717 53.820 -99.200 -91.000 HIS 205 0.900 43.092 -36.270 41.444 -99.200 -91.000 TYR 232 0.840 64.606 -39.392 43.324 -99.200 -91.000 PHE 248 1.000 73.981 -53.533 43.418 -99.200 -91.000 TYR 277 0.840 63.634 -65.652 45.406 -99.200 -91.000 PHE 287 1.000 54.240 -58.468 46.969 -99.200 -91.000 HIS 289 0.900 47.141 -57.430 57.722 -99.200 -91.000 PHE 296 1.000 65.420 -60.101 44.836 -99.200 -91.000 TRP 313 1.040 56.700 -56.012 45.297 -99.200 -91.000 TRP6 313 1.020 55.500 -54.269 44.253 -99.200 -91.000 TYR 314 0.840 58.967 -49.954 51.573 -99.200 -91.000 TRP 318 1.040 50.902 -56.447 59.091 -99.200 -91.000 TRP6 318 1.020 49.474 -55.772 60.850 -99.200 -91.000 PHE 320 1.000 58.955 -48.271 61.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gnqG1 THR 1 HA 0.00 -0.04 0.11 -0.75 4.39 3.72 3gnqG1 THR 1 HB 0.01 -0.04 0.02 -0.04 4.32 4.27 3gnqG1 THR 1 HG23 0.01 -0.01 -0.34 -0.04 1.22 0.84 3gnqG1 ILE 2 H -0.02 0.32 0.07 -0.55 8.25 8.07 3gnqG1 ILE 2 HA -0.03 0.08 0.27 -0.75 4.18 3.74 3gnqG1 ILE 2 HB -0.07 -0.02 0.10 -0.04 1.89 1.87 3gnqG1 ILE 2 HG12 -0.03 -0.01 0.07 -0.04 1.49 1.47 3gnqG1 ILE 2 HG13 -0.02 0.03 -0.02 -0.04 1.21 1.16 3gnqG1 ILE 2 HG23 -0.07 0.03 0.06 -0.04 0.93 0.91 3gnqG1 ILE 2 HD13 -0.02 -0.01 0.10 -0.04 0.88 0.91 3gnqG1 ARG 3 H -0.05 0.14 0.27 -0.55 8.46 8.27 3gnqG1 ARG 3 HA -0.06 0.19 0.93 -0.75 4.34 4.65 3gnqG1 ARG 3 HB2 -0.03 -0.06 0.22 -0.04 1.90 2.00 3gnqG1 ARG 3 HB3 -0.03 -0.01 0.17 -0.04 1.80 1.89 3gnqG1 ARG 3 HG2 -0.00 -0.01 0.06 -0.04 1.67 1.68 3gnqG1 ARG 3 HG3 -0.01 0.06 -0.16 -0.04 1.67 1.52 3gnqG1 ARG 3 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 3gnqG1 ARG 3 HD3 0.00 0.00 0.08 -0.04 3.22 3.27 3gnqG1 VAL 4 H -0.09 0.37 0.39 -0.55 8.24 8.36 3gnqG1 VAL 4 HA -0.16 0.16 1.12 -0.75 4.13 4.49 3gnqG1 VAL 4 HB -0.19 0.09 0.06 -0.04 2.12 2.03 3gnqG1 VAL 4 HG13 -0.18 -0.01 -0.05 -0.04 0.97 0.69 3gnqG1 VAL 4 HG23 -0.18 -0.02 -0.27 -0.04 0.95 0.44 3gnqG1 ALA 5 H -0.26 0.70 0.49 -0.55 8.40 8.78 3gnqG1 ALA 5 HA -0.16 0.18 0.90 -0.75 4.34 4.51 3gnqG1 ALA 5 HB3 -0.55 -0.00 -0.04 -0.04 1.41 0.77 3gnqG1 ILE 6 H -0.10 0.55 0.32 -0.55 8.25 8.47 3gnqG1 ILE 6 HA -0.10 0.25 1.14 -0.75 4.18 4.72 3gnqG1 ILE 6 HB 0.04 0.01 0.16 -0.04 1.89 2.06 3gnqG1 ILE 6 HG12 -0.02 0.04 -0.03 -0.04 1.49 1.44 3gnqG1 ILE 6 HG13 -0.06 -0.06 -0.36 -0.04 1.21 0.69 3gnqG1 ILE 6 HG23 0.18 -0.01 -0.28 -0.04 0.93 0.77 3gnqG1 ILE 6 HD13 0.08 0.04 -0.03 -0.04 0.88 0.92 3gnqG1 ASN 7 H -0.06 0.48 0.22 -0.55 8.53 8.63 3gnqG1 ASN 7 HA 0.22 0.10 0.90 -0.75 4.76 5.23 3gnqG1 ASN 7 HB2 0.32 0.05 -0.00 -0.04 2.88 3.21 3gnqG1 ASN 7 HB3 0.14 -0.01 0.16 -0.04 2.79 3.03 3gnqG1 ASN 7 HD21 0.50 0.02 -0.07 -0.04 7.03 7.44 3gnqG1 ASN 7 HD22 0.45 -0.13 -0.02 -0.04 7.74 8.00 3gnqG1 GLY 8 H 0.20 0.62 0.24 -0.55 8.43 8.93 3gnqG1 GLY 8 HA2 0.17 -0.01 0.37 -0.51 4.01 4.03 3gnqG1 GLY 8 HA3 0.16 0.02 0.48 -0.51 4.01 4.16 3gnqG1 TYR 9 H 0.25 0.19 0.09 -0.55 8.29 8.26 3gnqG1 TYR 9 HA 0.06 0.09 0.45 -0.75 4.56 4.40 3gnqG1 TYR 9 HB2 0.07 0.05 -0.05 -0.04 3.06 3.08 3gnqG1 TYR 9 HB3 0.06 -0.03 0.11 -0.04 2.98 3.09 3gnqG1 TYR 9 HD2 0.04 -0.03 -0.12 -0.04 7.15 7.00 3gnqG1 TYR 9 HE2 0.01 0.11 -0.08 -0.04 6.85 6.86 3gnqG1 GLY 10 H 0.05 0.24 -0.19 -0.55 8.43 7.99 3gnqG1 GLY 10 HA2 0.01 0.27 0.54 -0.51 4.01 4.33 3gnqG1 GLY 10 HA3 0.05 0.01 0.30 -0.51 4.01 3.86 3gnqG1 ARG 11 H 0.05 0.17 0.16 -0.55 8.46 8.28 3gnqG1 ARG 11 HA 0.06 0.16 0.47 -0.75 4.34 4.28 3gnqG1 ARG 11 HB2 0.07 -0.04 0.15 -0.04 1.90 2.04 3gnqG1 ARG 11 HB3 0.11 0.05 0.07 -0.04 1.80 1.99 3gnqG1 ARG 11 HG2 0.06 -0.04 0.13 -0.04 1.67 1.78 3gnqG1 ARG 11 HG3 0.08 0.03 0.09 -0.04 1.67 1.83 3gnqG1 ARG 11 HD2 0.06 0.01 -0.02 -0.04 3.22 3.23 3gnqG1 ARG 11 HD3 0.07 0.04 0.03 -0.04 3.22 3.32 3gnqG1 ILE 12 H 0.06 0.03 -0.08 -0.55 8.25 7.71 3gnqG1 ILE 12 HA 0.11 0.22 0.61 -0.75 4.18 4.37 3gnqG1 ILE 12 HB 0.09 0.00 0.12 -0.04 1.89 2.06 3gnqG1 ILE 12 HG12 0.06 -0.14 0.02 -0.04 1.49 1.38 3gnqG1 ILE 12 HG13 0.03 0.10 0.04 -0.04 1.21 1.34 3gnqG1 ILE 12 HG23 0.21 0.03 -0.08 -0.04 0.93 1.05 3gnqG1 ILE 12 HD13 0.13 0.03 -0.03 -0.04 0.88 0.96 3gnqG1 GLY 13 H 0.05 -0.06 -0.05 -0.55 8.43 7.83 3gnqG1 GLY 13 HA2 0.07 0.10 0.40 -0.51 4.01 4.08 3gnqG1 GLY 13 HA3 0.09 0.18 0.44 -0.51 4.01 4.21 3gnqG1 ARG 14 H -0.16 0.55 -0.30 -0.55 8.46 8.00 3gnqG1 ARG 14 HA -0.41 0.08 0.40 -0.75 4.34 3.66 3gnqG1 ARG 14 HB2 -0.21 0.12 -0.02 -0.04 1.90 1.75 3gnqG1 ARG 14 HB3 -0.26 0.06 -0.11 -0.04 1.80 1.44 3gnqG1 ARG 14 HG2 -2.58 -0.09 -0.13 -0.04 1.67 -1.17 3gnqG1 ARG 14 HG3 -0.72 0.12 -0.29 -0.04 1.67 0.75 3gnqG1 ARG 14 HD2 -0.28 0.02 -0.29 -0.04 3.22 2.63 3gnqG1 ARG 14 HD3 -0.27 -0.04 -0.14 -0.04 3.22 2.73 3gnqG1 ASN 15 H 0.03 0.22 -0.35 -0.55 8.53 7.88 3gnqG1 ASN 15 HA 0.25 0.10 0.50 -0.75 4.76 4.86 3gnqG1 ASN 15 HB2 0.17 0.18 0.13 -0.04 2.88 3.33 3gnqG1 ASN 15 HB3 0.39 -0.04 0.00 -0.04 2.79 3.11 3gnqG1 ASN 15 HD21 0.30 -0.14 0.03 -0.04 7.03 7.18 3gnqG1 ASN 15 HD22 0.24 0.10 0.09 -0.04 7.74 8.13 3gnqG1 THR 16 H 0.03 0.28 -0.39 -0.55 8.28 7.65 3gnqG1 THR 16 HA -0.13 0.16 0.59 -0.75 4.39 4.26 3gnqG1 THR 16 HB 0.01 0.05 0.12 -0.04 4.32 4.45 3gnqG1 THR 16 HG23 -0.11 0.01 -0.12 -0.04 1.22 0.97 3gnqG1 LEU 17 H 0.09 0.36 -0.14 -0.55 8.37 8.13 3gnqG1 LEU 17 HA 0.26 0.03 0.37 -0.75 4.35 4.25 3gnqG1 LEU 17 HB2 0.23 -0.01 0.08 -0.04 1.64 1.90 3gnqG1 LEU 17 HB3 0.15 0.14 0.13 -0.04 1.64 2.03 3gnqG1 LEU 17 HG 0.39 -0.03 -0.05 -0.04 1.64 1.91 3gnqG1 LEU 17 HD13 0.12 -0.01 -0.09 -0.04 0.93 0.91 3gnqG1 LEU 17 HD23 -0.11 0.01 -0.54 -0.04 0.89 0.21 3gnqG1 ARG 18 H 0.12 0.50 -0.20 -0.55 8.46 8.33 3gnqG1 ARG 18 HA 0.20 0.01 0.20 -0.75 4.34 4.00 3gnqG1 ARG 18 HB2 0.34 -0.03 0.10 -0.04 1.90 2.27 3gnqG1 ARG 18 HB3 0.51 0.01 -0.08 -0.04 1.80 2.19 3gnqG1 ARG 18 HG2 -0.22 -0.01 -0.03 -0.04 1.67 1.37 3gnqG1 ARG 18 HG3 -0.21 -0.00 0.02 -0.04 1.67 1.43 3gnqG1 ARG 18 HD2 -0.07 0.11 -0.06 -0.04 3.22 3.16 3gnqG1 ARG 18 HD3 0.10 -0.10 -0.14 -0.04 3.22 3.04 3gnqG1 ALA 19 H 0.02 0.40 -0.46 -0.55 8.40 7.82 3gnqG1 ALA 19 HA -0.01 0.00 0.39 -0.75 4.34 3.97 3gnqG1 ALA 19 HB3 -0.90 0.03 0.05 -0.04 1.41 0.54 3gnqG1 PHE 20 H 0.19 0.58 -0.20 -0.55 8.34 8.36 3gnqG1 PHE 20 HA 0.03 -0.03 0.43 -0.75 4.62 4.30 3gnqG1 PHE 20 HB2 -0.08 -0.04 0.05 -0.04 3.15 3.05 3gnqG1 PHE 20 HB3 0.07 0.26 0.22 -0.04 3.06 3.57 3gnqG1 PHE 20 HD2 0.00 -0.04 -0.03 -0.04 7.28 7.17 3gnqG1 PHE 20 HE2 -0.20 0.10 -0.00 -0.04 7.38 7.23 3gnqG1 PHE 20 HZ -0.17 0.16 0.05 -0.04 7.32 7.32 3gnqG1 TYR 21 H 0.37 0.51 -0.08 -0.55 8.29 8.53 3gnqG1 TYR 21 HA -0.34 -0.01 0.50 -0.75 4.56 3.96 3gnqG1 TYR 21 HB2 0.27 0.07 0.07 -0.04 3.06 3.43 3gnqG1 TYR 21 HB3 0.20 0.01 -0.04 -0.04 2.98 3.11 3gnqG1 TYR 21 HD2 0.12 0.13 -0.02 -0.04 7.15 7.34 3gnqG1 TYR 21 HE2 0.21 0.03 -0.01 -0.04 6.85 7.04 3gnqG1 GLU 22 H 0.31 0.68 -0.03 -0.55 8.60 9.01 3gnqG1 GLU 22 HA 0.15 0.07 0.47 -0.75 4.29 4.23 3gnqG1 GLU 22 HB2 0.43 0.03 0.12 -0.04 2.09 2.64 3gnqG1 GLU 22 HB3 0.30 -0.04 0.02 -0.04 1.99 2.23 3gnqG1 GLU 22 HG2 0.19 -0.00 0.04 -0.04 2.34 2.53 3gnqG1 GLU 22 HG3 0.46 0.05 0.03 -0.04 2.34 2.83 3gnqG1 ASN 23 H 0.09 0.54 -0.15 -0.55 8.53 8.46 3gnqG1 ASN 23 HA 0.04 0.06 0.60 -0.75 4.76 4.71 3gnqG1 ASN 23 HB2 0.04 0.09 0.14 -0.04 2.88 3.10 3gnqG1 ASN 23 HB3 0.02 -0.03 0.03 -0.04 2.79 2.77 3gnqG1 ASN 23 HD21 -0.16 0.00 -0.03 -0.04 7.03 6.80 3gnqG1 ASN 23 HD22 -0.19 -0.08 -0.08 -0.04 7.74 7.34 3gnqG1 GLY 24 H -0.07 0.21 -0.55 -0.55 8.43 7.48 3gnqG1 GLY 24 HA2 -0.08 0.13 0.28 -0.51 4.01 3.83 3gnqG1 GLY 24 HA3 -0.05 0.07 0.37 -0.51 4.01 3.88 3gnqG1 LYS 25 H -0.40 0.42 0.15 -0.55 8.42 8.04 3gnqG1 LYS 25 HA -0.54 -0.00 0.29 -0.75 4.32 3.31 3gnqG1 LYS 25 HB2 -0.15 0.15 0.00 -0.04 1.87 1.82 3gnqG1 LYS 25 HB3 -0.10 0.04 0.22 -0.04 1.79 1.90 3gnqG1 LYS 25 HG2 -1.23 -0.03 -0.01 -0.04 1.46 0.15 3gnqG1 LYS 25 HG3 -0.39 -0.02 -0.17 -0.04 1.46 0.83 3gnqG1 LYS 25 HD2 -0.11 0.01 0.01 -0.04 1.69 1.56 3gnqG1 LYS 25 HD3 -0.16 0.01 0.06 -0.04 1.68 1.55 3gnqG1 LYS 25 HE2 -0.34 -0.03 0.03 -0.04 2.99 2.61 3gnqG1 LYS 25 HE3 -0.06 0.00 0.02 -0.04 2.99 2.91 3gnqG1 LYS 26 H -0.08 0.13 -0.60 -0.55 8.42 7.31 3gnqG1 LYS 26 HA -0.05 0.09 0.20 -0.75 4.32 3.80 3gnqG1 LYS 26 HB2 -0.18 -0.03 -0.05 -0.04 1.87 1.56 3gnqG1 LYS 26 HB3 -0.15 -0.06 0.03 -0.04 1.79 1.56 3gnqG1 LYS 26 HG2 -0.06 -0.05 0.02 -0.04 1.46 1.33 3gnqG1 LYS 26 HG3 -0.07 0.23 0.01 -0.04 1.46 1.58 3gnqG1 LYS 26 HD2 -0.07 0.00 0.04 -0.04 1.69 1.62 3gnqG1 LYS 26 HD3 -0.06 -0.09 0.02 -0.04 1.68 1.51 3gnqG1 LYS 26 HE2 -0.03 -0.09 0.04 -0.04 2.99 2.87 3gnqG1 LYS 26 HE3 -0.03 -0.06 0.04 -0.04 2.99 2.90 3gnqG1 HIS 27 H 0.15 -0.00 -0.55 -0.55 8.41 7.47 3gnqG1 HIS 27 HA 0.01 0.07 0.69 -0.75 4.63 4.64 3gnqG1 HIS 27 HB2 0.08 -0.02 -0.07 -0.04 3.26 3.21 3gnqG1 HIS 27 HB3 -0.05 0.02 -0.19 -0.04 3.20 2.94 3gnqG1 HIS 27 HD2 -0.09 0.03 -0.18 -0.04 6.97 6.68 3gnqG1 HIS 27 HE1 -0.07 0.04 -0.07 -0.04 7.75 7.60 3gnqG1 ASP 28 H 0.06 0.12 0.08 -0.55 8.40 8.11 3gnqG1 ASP 28 HA 0.05 0.13 0.58 -0.75 4.63 4.63 3gnqG1 ASP 28 HB2 0.02 -0.05 0.22 -0.04 2.71 2.86 3gnqG1 ASP 28 HB3 0.02 0.02 0.13 -0.04 2.70 2.82 3gnqG1 LEU 29 H 0.06 0.51 0.28 -0.55 8.37 8.67 3gnqG1 LEU 29 HA -0.07 0.15 0.59 -0.75 4.35 4.26 3gnqG1 LEU 29 HB2 -0.12 0.07 -0.39 -0.04 1.64 1.15 3gnqG1 LEU 29 HB3 -0.14 0.00 -0.45 -0.04 1.64 1.02 3gnqG1 LEU 29 HG -0.27 0.02 -0.17 -0.04 1.64 1.17 3gnqG1 LEU 29 HD13 -0.33 -0.03 -0.18 -0.04 0.93 0.35 3gnqG1 LEU 29 HD23 -0.95 -0.02 -0.47 -0.04 0.89 -0.59 3gnqG1 GLU 30 H -0.12 0.34 0.17 -0.55 8.60 8.44 3gnqG1 GLU 30 HA -0.08 0.12 0.51 -0.75 4.29 4.08 3gnqG1 GLU 30 HB2 -0.00 0.07 0.07 -0.04 2.09 2.18 3gnqG1 GLU 30 HB3 0.04 -0.01 0.01 -0.04 1.99 1.99 3gnqG1 GLU 30 HG2 0.06 0.13 -0.14 -0.04 2.34 2.36 3gnqG1 GLU 30 HG3 0.06 -0.03 0.00 -0.04 2.34 2.33 3gnqG1 ILE 31 H 0.04 0.23 0.13 -0.55 8.25 8.11 3gnqG1 ILE 31 HA -0.08 0.17 0.94 -0.75 4.18 4.45 3gnqG1 ILE 31 HB 0.17 0.03 0.11 -0.04 1.89 2.16 3gnqG1 ILE 31 HG12 -0.16 -0.00 -0.15 -0.04 1.49 1.13 3gnqG1 ILE 31 HG13 -0.39 -0.03 -0.27 -0.04 1.21 0.48 3gnqG1 ILE 31 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.73 3gnqG1 ILE 31 HD13 0.14 0.01 -0.08 -0.04 0.88 0.91 3gnqG1 VAL 32 H -0.02 0.50 0.43 -0.55 8.24 8.60 3gnqG1 VAL 32 HA 0.06 0.27 0.78 -0.75 4.13 4.49 3gnqG1 VAL 32 HB 0.06 0.03 0.11 -0.04 2.12 2.28 3gnqG1 VAL 32 HG13 0.01 0.02 -0.03 -0.04 0.97 0.93 3gnqG1 VAL 32 HG23 0.04 0.05 -0.08 -0.04 0.95 0.91 3gnqG1 ALA 33 H 0.00 0.20 0.38 -0.55 8.40 8.43 3gnqG1 ALA 33 HA 0.00 0.10 0.77 -0.75 4.34 4.46 3gnqG1 ALA 33 HB3 0.22 0.02 -0.00 -0.04 1.41 1.60 3gnqG1 ILE 34 H 0.03 0.66 0.39 -0.55 8.25 8.78 3gnqG1 ILE 34 HA 0.03 0.14 1.02 -0.75 4.18 4.61 3gnqG1 ILE 34 HB -0.20 0.07 0.02 -0.04 1.89 1.74 3gnqG1 ILE 34 HG12 -0.10 -0.01 -0.00 -0.04 1.49 1.34 3gnqG1 ILE 34 HG13 -0.09 -0.03 -0.56 -0.04 1.21 0.49 3gnqG1 ILE 34 HG23 -0.45 -0.01 -0.17 -0.04 0.93 0.25 3gnqG1 ILE 34 HD13 -0.50 0.00 -0.15 -0.04 0.88 0.19 3gnqG1 ASN 35 H 0.15 0.82 0.45 -0.55 8.53 9.40 3gnqG1 ASN 35 HA 0.09 0.38 1.08 -0.75 4.76 5.55 3gnqG1 ASN 35 HB2 0.35 0.03 -0.12 -0.04 2.88 3.10 3gnqG1 ASN 35 HB3 0.34 -0.09 0.13 -0.04 2.79 3.12 3gnqG1 ASN 35 HD21 0.13 0.53 -0.08 -0.04 7.03 7.56 3gnqG1 ASN 35 HD22 0.29 -0.09 -0.10 -0.04 7.74 7.80 3gnqG1 ASP 36 H 0.07 0.72 0.23 -0.55 8.40 8.88 3gnqG1 ASP 36 HA 0.12 -0.05 0.52 -0.75 4.63 4.47 3gnqG1 ASP 36 HB2 0.19 0.03 -0.21 -0.04 2.71 2.68 3gnqG1 ASP 36 HB3 0.13 0.09 0.01 -0.04 2.70 2.89 3gnqG1 LEU 37 H 0.07 0.11 0.08 -0.55 8.37 8.09 3gnqG1 LEU 37 HA 0.03 0.05 0.11 -0.75 4.35 3.79 3gnqG1 LEU 37 HB2 0.02 0.05 0.15 -0.04 1.64 1.82 3gnqG1 LEU 37 HB3 0.03 -0.04 0.08 -0.04 1.64 1.67 3gnqG1 LEU 37 HG 0.05 -0.05 -0.07 -0.04 1.64 1.54 3gnqG1 LEU 37 HD13 0.03 0.01 -0.07 -0.04 0.93 0.86 3gnqG1 LEU 37 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 3gnqG1 GLY 38 H 0.06 0.20 -0.55 -0.55 8.43 7.60 3gnqG1 GLY 38 HA2 0.03 0.12 0.97 -0.51 4.01 4.63 3gnqG1 GLY 38 HA3 0.06 -0.05 0.30 -0.51 4.01 3.80 3gnqG1 ASP 39 H 0.03 0.04 0.14 -0.55 8.40 8.06 3gnqG1 ASP 39 HA 0.01 0.24 0.47 -0.75 4.63 4.60 3gnqG1 ASP 39 HB2 0.02 0.02 0.21 -0.04 2.71 2.91 3gnqG1 ASP 39 HB3 0.02 0.09 0.15 -0.04 2.70 2.92 3gnqG1 ALA 40 H 0.02 0.20 0.16 -0.55 8.40 8.23 3gnqG1 ALA 40 HA 0.01 0.15 0.40 -0.75 4.34 4.14 3gnqG1 ALA 40 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 3gnqG1 LYS 41 H 0.04 0.09 -0.06 -0.55 8.42 7.93 3gnqG1 LYS 41 HA 0.07 0.10 0.40 -0.75 4.32 4.14 3gnqG1 LYS 41 HB2 0.03 -0.08 0.10 -0.04 1.87 1.88 3gnqG1 LYS 41 HB3 0.04 0.07 -0.06 -0.04 1.79 1.80 3gnqG1 LYS 41 HG2 0.05 0.05 0.04 -0.04 1.46 1.56 3gnqG1 LYS 41 HG3 0.04 -0.02 0.07 -0.04 1.46 1.51 3gnqG1 LYS 41 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 3gnqG1 LYS 41 HD3 0.02 0.03 0.02 -0.04 1.68 1.70 3gnqG1 LYS 41 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 3gnqG1 LYS 41 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 3gnqG1 THR 42 H 0.05 0.05 -0.26 -0.55 8.28 7.58 3gnqG1 THR 42 HA 0.07 0.06 0.25 -0.75 4.39 4.01 3gnqG1 THR 42 HB 0.06 0.07 0.01 -0.04 4.32 4.42 3gnqG1 THR 42 HG23 0.08 0.02 -0.15 -0.04 1.22 1.13 3gnqG1 ASN 43 H 0.09 0.36 -0.35 -0.55 8.53 8.09 3gnqG1 ASN 43 HA 0.23 0.03 0.30 -0.75 4.76 4.57 3gnqG1 ASN 43 HB2 0.03 0.08 0.03 -0.04 2.88 2.98 3gnqG1 ASN 43 HB3 0.04 -0.00 -0.08 -0.04 2.79 2.71 3gnqG1 ASN 43 HD21 0.03 0.12 -0.05 -0.04 7.03 7.08 3gnqG1 ASN 43 HD22 -0.02 -0.04 -0.15 -0.04 7.74 7.49 3gnqG1 ALA 44 H 0.10 0.46 -0.26 -0.55 8.40 8.15 3gnqG1 ALA 44 HA 0.08 0.04 0.37 -0.75 4.34 4.08 3gnqG1 ALA 44 HB3 0.08 0.02 -0.00 -0.04 1.41 1.47 3gnqG1 HIS 45 H 0.23 0.55 -0.07 -0.55 8.41 8.57 3gnqG1 HIS 45 HA 0.18 0.02 0.42 -0.75 4.63 4.50 3gnqG1 HIS 45 HB2 0.11 -0.00 0.08 -0.04 3.26 3.41 3gnqG1 HIS 45 HB3 0.11 0.08 0.11 -0.04 3.20 3.46 3gnqG1 HIS 45 HD2 0.15 -0.01 -0.01 -0.04 6.97 7.06 3gnqG1 HIS 45 HE1 -0.02 -0.02 -0.08 -0.04 7.75 7.59 3gnqG1 LEU 46 H 0.22 0.48 -0.13 -0.55 8.37 8.39 3gnqG1 LEU 46 HA 0.15 0.10 0.46 -0.75 4.35 4.30 3gnqG1 LEU 46 HB2 0.13 0.07 0.05 -0.04 1.64 1.84 3gnqG1 LEU 46 HB3 0.07 -0.05 0.06 -0.04 1.64 1.68 3gnqG1 LEU 46 HG 0.17 0.16 0.04 -0.04 1.64 1.97 3gnqG1 LEU 46 HD13 0.09 -0.03 -0.03 -0.04 0.93 0.92 3gnqG1 LEU 46 HD23 0.22 -0.03 -0.06 -0.04 0.89 0.98 3gnqG1 THR 47 H 0.10 0.34 -0.38 -0.55 8.28 7.78 3gnqG1 THR 47 HA -0.07 0.04 0.61 -0.75 4.39 4.22 3gnqG1 THR 47 HB -0.01 0.08 0.07 -0.04 4.32 4.41 3gnqG1 THR 47 HG23 -0.31 -0.03 -0.11 -0.04 1.22 0.74 3gnqG1 GLN 48 H -0.06 0.45 -0.05 -0.55 8.47 8.27 3gnqG1 GLN 48 HA -0.07 0.03 0.51 -0.75 4.36 4.08 3gnqG1 GLN 48 HB2 -0.16 -0.01 0.08 -0.04 2.15 2.02 3gnqG1 GLN 48 HB3 -0.55 0.02 0.11 -0.04 2.02 1.56 3gnqG1 GLN 48 HG2 -0.44 -0.05 0.02 -0.04 2.40 1.89 3gnqG1 GLN 48 HG3 -0.93 -0.04 0.01 -0.04 2.39 1.39 3gnqG1 GLN 48 HE21 -0.01 0.21 0.10 -0.04 6.97 7.23 3gnqG1 GLN 48 HE22 -0.14 -0.19 0.26 -0.04 7.69 7.58 3gnqG1 TYR 49 H -0.05 0.52 -0.12 -0.55 8.29 8.09 3gnqG1 TYR 49 HA -0.03 0.13 0.89 -0.75 4.56 4.80 3gnqG1 TYR 49 HB2 -0.26 0.04 0.01 -0.04 3.06 2.81 3gnqG1 TYR 49 HB3 -0.08 -0.08 -0.09 -0.04 2.98 2.68 3gnqG1 TYR 49 HD2 -0.47 0.04 -0.01 -0.04 7.15 6.67 3gnqG1 TYR 49 HE2 -0.08 -0.03 -0.02 -0.04 6.85 6.68 3gnqG1 ASP 50 H 0.11 0.28 -0.07 -0.55 8.40 8.17 3gnqG1 ASP 50 HA 0.08 0.04 0.41 -0.75 4.63 4.40 3gnqG1 ASP 50 HB2 0.08 0.30 -0.26 -0.04 2.71 2.79 3gnqG1 ASP 50 HB3 0.08 -0.03 -0.07 -0.04 2.70 2.64 3gnqG1 THR 51 H 0.04 0.16 0.08 -0.55 8.28 8.00 3gnqG1 THR 51 HA 0.00 0.13 0.41 -0.75 4.39 4.18 3gnqG1 THR 51 HB 0.01 -0.09 0.15 -0.04 4.32 4.35 3gnqG1 THR 51 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.10 3gnqG1 ALA 52 H -0.06 0.05 -0.02 -0.55 8.40 7.82 3gnqG1 ALA 52 HA -0.17 0.08 0.29 -0.75 4.34 3.79 3gnqG1 ALA 52 HB3 -0.34 -0.01 0.02 -0.04 1.41 1.04 3gnqG1 HIS 53 H -0.05 -0.01 -0.31 -0.55 8.41 7.50 3gnqG1 HIS 53 HA -0.17 0.18 0.60 -0.75 4.63 4.49 3gnqG1 HIS 53 HB2 -0.04 0.04 -0.07 -0.04 3.26 3.15 3gnqG1 HIS 53 HB3 -0.17 0.10 -0.01 -0.04 3.20 3.07 3gnqG1 HIS 53 HD2 0.06 0.03 -0.07 -0.04 6.97 6.95 3gnqG1 HIS 53 HE1 0.02 -0.20 -0.02 -0.04 7.75 7.51 3gnqG1 GLY 54 H -0.01 0.18 -0.20 -0.55 8.43 7.86 3gnqG1 GLY 54 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 3gnqG1 GLY 54 HA3 -0.05 0.15 0.59 -0.51 4.01 4.18 3gnqG1 LYS 55 H -0.00 0.04 0.15 -0.55 8.42 8.05 3gnqG1 LYS 55 HA -0.01 0.19 0.68 -0.75 4.32 4.42 3gnqG1 LYS 55 HB2 0.02 -0.11 0.16 -0.04 1.87 1.90 3gnqG1 LYS 55 HB3 -0.04 -0.00 0.00 -0.04 1.79 1.71 3gnqG1 LYS 55 HG2 -0.12 0.16 0.10 -0.04 1.46 1.56 3gnqG1 LYS 55 HG3 -0.20 0.05 0.15 -0.04 1.46 1.41 3gnqG1 LYS 55 HD2 0.10 -0.08 0.03 -0.04 1.69 1.70 3gnqG1 LYS 55 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.62 3gnqG1 LYS 55 HE2 -0.07 0.09 0.05 -0.04 2.99 3.03 3gnqG1 LYS 55 HE3 -0.09 -0.02 0.04 -0.04 2.99 2.88 3gnqG1 PHE 56 H 0.04 0.48 0.24 -0.55 8.34 8.55 3gnqG1 PHE 56 HA -0.03 0.13 0.59 -0.75 4.62 4.55 3gnqG1 PHE 56 HB2 -0.05 0.24 0.09 -0.04 3.15 3.39 3gnqG1 PHE 56 HB3 -0.11 -0.09 0.15 -0.04 3.06 2.97 3gnqG1 PHE 56 HD2 -0.02 -0.01 -0.18 -0.04 7.28 7.03 3gnqG1 PHE 56 HE2 -0.01 -0.01 -0.13 -0.04 7.38 7.18 3gnqG1 PHE 56 HZ -0.14 -0.01 -0.15 -0.04 7.32 6.97 3gnqG1 PRO 57 HA -0.25 0.08 0.53 -0.51 4.44 4.29 3gnqG1 PRO 57 HB2 -0.21 0.01 0.24 -0.04 2.28 2.28 3gnqG1 PRO 57 HB3 -0.14 -0.01 0.11 -0.04 2.02 1.93 3gnqG1 PRO 57 HG2 -0.07 0.02 0.09 -0.04 2.03 2.02 3gnqG1 PRO 57 HG3 -0.11 0.07 0.05 -0.04 2.03 2.00 3gnqG1 PRO 57 HD2 -0.22 0.05 0.08 -0.04 3.68 3.54 3gnqG1 PRO 57 HD3 -0.00 0.28 0.25 -0.04 3.65 4.14 3gnqG1 GLY 58 H -0.45 0.63 -0.02 -0.55 8.43 8.04 3gnqG1 GLY 58 HA2 -0.25 0.09 0.47 -0.51 4.01 3.81 3gnqG1 GLY 58 HA3 -0.56 0.02 0.22 -0.51 4.01 3.17 3gnqG1 GLU 59 H 0.02 0.14 0.20 -0.55 8.60 8.40 3gnqG1 GLU 59 HA 0.01 0.23 0.96 -0.75 4.29 4.73 3gnqG1 GLU 59 HB2 0.01 -0.07 0.11 -0.04 2.09 2.10 3gnqG1 GLU 59 HB3 0.02 0.03 -0.02 -0.04 1.99 1.98 3gnqG1 GLU 59 HG2 -0.01 0.10 0.10 -0.04 2.34 2.50 3gnqG1 GLU 59 HG3 -0.01 -0.00 -0.07 -0.04 2.34 2.21 3gnqG1 VAL 60 H 0.03 0.30 0.23 -0.55 8.24 8.25 3gnqG1 VAL 60 HA 0.04 0.36 0.92 -0.75 4.13 4.70 3gnqG1 VAL 60 HB 0.02 -0.02 0.01 -0.04 2.12 2.08 3gnqG1 VAL 60 HG13 0.02 0.03 -0.06 -0.04 0.97 0.92 3gnqG1 VAL 60 HG23 0.09 0.00 -0.35 -0.04 0.95 0.65 3gnqG1 SER 61 H 0.04 0.39 0.29 -0.55 8.46 8.63 3gnqG1 SER 61 HA 0.05 0.04 0.52 -0.75 4.49 4.34 3gnqG1 SER 61 HB2 0.04 0.04 0.10 -0.04 3.95 4.10 3gnqG1 SER 61 HB3 0.04 0.12 0.06 -0.04 3.93 4.10 3gnqG1 VAL 62 H 0.05 0.14 0.20 -0.55 8.24 8.08 3gnqG1 VAL 62 HA 0.06 0.29 0.96 -0.75 4.13 4.68 3gnqG1 VAL 62 HB 0.05 -0.03 0.06 -0.04 2.12 2.16 3gnqG1 VAL 62 HG13 0.05 -0.05 -0.02 -0.04 0.97 0.91 3gnqG1 VAL 62 HG23 0.06 0.00 -0.10 -0.04 0.95 0.87 3gnqG1 ASP 63 H 0.09 0.77 0.12 -0.55 8.40 8.83 3gnqG1 ASP 63 HA 0.05 0.13 0.56 -0.75 4.63 4.61 3gnqG1 ASP 63 HB2 0.06 0.05 -0.21 -0.04 2.71 2.56 3gnqG1 ASP 63 HB3 0.08 -0.06 0.15 -0.04 2.70 2.83 3gnqG1 GLY 64 H 0.05 0.17 -0.02 -0.55 8.43 8.08 3gnqG1 GLY 64 HA2 0.05 0.04 0.38 -0.51 4.01 3.97 3gnqG1 GLY 64 HA3 0.07 0.11 0.67 -0.51 4.01 4.34 3gnqG1 ASP 65 H 0.12 0.25 0.26 -0.55 8.40 8.49 3gnqG1 ASP 65 HA 0.03 0.08 0.80 -0.75 4.63 4.78 3gnqG1 ASP 65 HB2 0.09 0.04 0.16 -0.04 2.71 2.96 3gnqG1 ASP 65 HB3 -0.02 0.05 0.26 -0.04 2.70 2.95 3gnqG1 TYR 66 H 0.20 0.18 -0.51 -0.55 8.29 7.61 3gnqG1 TYR 66 HA 0.01 0.21 0.99 -0.75 4.56 5.02 3gnqG1 TYR 66 HB2 0.01 0.18 0.14 -0.04 3.06 3.34 3gnqG1 TYR 66 HB3 0.02 0.03 -0.10 -0.04 2.98 2.88 3gnqG1 TYR 66 HD2 0.02 -0.08 -0.11 -0.04 7.15 6.94 3gnqG1 TYR 66 HE2 0.02 0.03 -0.11 -0.04 6.85 6.76 3gnqG1 LEU 67 H 0.04 1.25 0.45 -0.55 8.37 9.56 3gnqG1 LEU 67 HA 0.06 0.16 1.00 -0.75 4.35 4.81 3gnqG1 LEU 67 HB2 -0.03 -0.07 -0.08 -0.04 1.64 1.42 3gnqG1 LEU 67 HB3 -0.03 0.02 0.02 -0.04 1.64 1.61 3gnqG1 LEU 67 HG 0.00 0.05 -0.32 -0.04 1.64 1.32 3gnqG1 LEU 67 HD13 0.02 0.02 -0.06 -0.04 0.93 0.88 3gnqG1 LEU 67 HD23 -0.07 -0.01 -0.20 -0.04 0.89 0.57 3gnqG1 VAL 68 H 0.06 0.52 0.21 -0.55 8.24 8.47 3gnqG1 VAL 68 HA 0.08 0.39 0.96 -0.75 4.13 4.81 3gnqG1 VAL 68 HB 0.05 -0.10 0.01 -0.04 2.12 2.04 3gnqG1 VAL 68 HG13 0.05 0.03 -0.28 -0.04 0.97 0.74 3gnqG1 VAL 68 HG23 0.07 -0.01 -0.28 -0.04 0.95 0.69 3gnqG1 VAL 69 H 0.05 0.41 -0.02 -0.55 8.24 8.13 3gnqG1 VAL 69 HA -0.00 0.32 1.01 -0.75 4.13 4.71 3gnqG1 VAL 69 HB -0.20 0.01 0.05 -0.04 2.12 1.94 3gnqG1 VAL 69 HG13 -0.62 0.01 -0.16 -0.04 0.97 0.16 3gnqG1 VAL 69 HG23 -0.13 -0.01 -0.21 -0.04 0.95 0.55 3gnqG1 ASN 70 H 0.05 0.43 0.16 -0.55 8.53 8.63 3gnqG1 ASN 70 HA 0.05 -0.03 0.36 -0.75 4.76 4.39 3gnqG1 ASN 70 HB2 0.20 0.14 -0.02 -0.04 2.88 3.16 3gnqG1 ASN 70 HB3 0.11 0.03 0.22 -0.04 2.79 3.10 3gnqG1 ASN 70 HD21 -0.04 0.09 0.07 -0.04 7.03 7.11 3gnqG1 ASN 70 HD22 0.16 0.06 0.03 -0.04 7.74 7.95 3gnqG1 GLY 71 H 0.06 0.07 -0.25 -0.55 8.43 7.76 3gnqG1 GLY 71 HA2 0.05 -0.04 0.27 -0.51 4.01 3.77 3gnqG1 GLY 71 HA3 0.07 0.11 0.43 -0.51 4.01 4.11 3gnqG1 ASP 72 H 0.15 0.51 -0.38 -0.55 8.40 8.13 3gnqG1 ASP 72 HA 0.12 -0.00 0.34 -0.75 4.63 4.33 3gnqG1 ASP 72 HB2 0.29 0.19 0.10 -0.04 2.71 3.25 3gnqG1 ASP 72 HB3 0.23 0.02 0.03 -0.04 2.70 2.94 3gnqG1 ARG 73 H 0.13 0.18 0.23 -0.55 8.46 8.45 3gnqG1 ARG 73 HA 0.16 0.13 0.84 -0.75 4.34 4.72 3gnqG1 ARG 73 HB2 0.08 -0.00 0.08 -0.04 1.90 2.02 3gnqG1 ARG 73 HB3 0.18 0.00 0.03 -0.04 1.80 1.98 3gnqG1 ARG 73 HG2 0.10 -0.06 -0.05 -0.04 1.67 1.63 3gnqG1 ARG 73 HG3 0.05 0.05 -0.08 -0.04 1.67 1.64 3gnqG1 ARG 73 HD2 -0.06 0.02 -0.04 -0.04 3.22 3.11 3gnqG1 ARG 73 HD3 -0.10 0.00 -0.02 -0.04 3.22 3.06 3gnqG1 ILE 74 H 0.21 0.43 0.30 -0.55 8.25 8.64 3gnqG1 ILE 74 HA 0.07 0.33 0.92 -0.75 4.18 4.75 3gnqG1 ILE 74 HB 0.00 -0.06 -0.00 -0.04 1.89 1.79 3gnqG1 ILE 74 HG12 0.11 0.37 -0.22 -0.04 1.49 1.71 3gnqG1 ILE 74 HG13 0.11 -0.06 -0.44 -0.04 1.21 0.78 3gnqG1 ILE 74 HG23 -0.03 -0.01 -0.36 -0.04 0.93 0.49 3gnqG1 ILE 74 HD13 0.10 -0.05 -0.16 -0.04 0.88 0.73 3gnqG1 ARG 75 H -0.13 0.48 0.35 -0.55 8.46 8.61 3gnqG1 ARG 75 HA -0.65 0.12 0.90 -0.75 4.34 3.96 3gnqG1 ARG 75 HB2 -0.55 0.07 0.12 -0.04 1.90 1.50 3gnqG1 ARG 75 HB3 -0.18 -0.06 0.14 -0.04 1.80 1.66 3gnqG1 ARG 75 HG2 -0.27 0.03 -0.02 -0.04 1.67 1.37 3gnqG1 ARG 75 HG3 -0.73 -0.01 0.03 -0.04 1.67 0.91 3gnqG1 ARG 75 HD2 -0.13 0.03 -0.01 -0.04 3.22 3.07 3gnqG1 ARG 75 HD3 -0.11 -0.02 -0.04 -0.04 3.22 3.00 3gnqG1 VAL 76 H -0.21 0.55 0.36 -0.55 8.24 8.39 3gnqG1 VAL 76 HA -0.09 0.23 0.99 -0.75 4.13 4.50 3gnqG1 VAL 76 HB -0.06 0.02 0.17 -0.04 2.12 2.21 3gnqG1 VAL 76 HG13 -0.03 -0.04 -0.27 -0.04 0.97 0.59 3gnqG1 VAL 76 HG23 -0.09 -0.02 -0.16 -0.04 0.95 0.64 3gnqG1 LEU 77 H -0.01 0.88 0.48 -0.55 8.37 9.17 3gnqG1 LEU 77 HA -0.07 0.14 0.83 -0.75 4.35 4.50 3gnqG1 LEU 77 HB2 0.00 -0.10 0.03 -0.04 1.64 1.53 3gnqG1 LEU 77 HB3 -0.14 -0.04 0.08 -0.04 1.64 1.50 3gnqG1 LEU 77 HG 0.04 0.07 -0.09 -0.04 1.64 1.62 3gnqG1 LEU 77 HD13 -0.51 0.01 -0.14 -0.04 0.93 0.24 3gnqG1 LEU 77 HD23 -0.11 0.01 -0.25 -0.04 0.89 0.49 3gnqG1 ALA 78 H -0.05 0.19 0.01 -0.55 8.40 8.00 3gnqG1 ALA 78 HA 0.02 0.06 0.54 -0.75 4.34 4.20 3gnqG1 ALA 78 HB3 -0.00 0.05 -0.09 -0.04 1.41 1.33 3gnqG1 ASN 79 H -0.01 0.19 -0.13 -0.55 8.53 8.04 3gnqG1 ASN 79 HA -0.03 0.18 0.92 -0.75 4.76 5.08 3gnqG1 ASN 79 HB2 -0.09 -0.01 -0.07 -0.04 2.88 2.66 3gnqG1 ASN 79 HB3 -0.09 0.06 -0.04 -0.04 2.79 2.67 3gnqG1 ASN 79 HD21 -0.07 0.00 0.00 -0.04 7.03 6.93 3gnqG1 ASN 79 HD22 -0.09 0.01 -0.02 -0.04 7.74 7.60 3gnqG1 ARG 80 H -0.00 0.22 0.06 -0.55 8.46 8.18 3gnqG1 ARG 80 HA 0.07 0.04 0.35 -0.75 4.34 4.04 3gnqG1 ASN 81 H -0.03 0.06 -0.32 -0.55 8.53 7.70 3gnqG1 ASN 81 HA -0.10 0.22 0.82 -0.75 4.76 4.95 3gnqG1 ASN 81 HB2 -0.04 0.02 -0.01 -0.04 2.88 2.80 3gnqG1 ASN 81 HB3 -0.07 0.01 0.06 -0.04 2.79 2.75 3gnqG1 ASN 81 HD21 -0.06 0.04 -0.04 -0.04 7.03 6.94 3gnqG1 ASN 81 HD22 -0.05 0.03 -0.03 -0.04 7.74 7.65 3gnqG1 PRO 82 HA -0.05 0.10 0.39 -0.51 4.44 4.36 3gnqG1 PRO 82 HB2 -0.50 0.03 -0.35 -0.04 2.28 1.42 3gnqG1 PRO 82 HB3 -0.59 0.03 -0.05 -0.04 2.02 1.36 3gnqG1 PRO 82 HG2 -0.90 0.05 0.01 -0.04 2.03 1.14 3gnqG1 PRO 82 HG3 -0.25 0.02 -0.04 -0.04 2.03 1.72 3gnqG1 PRO 82 HD2 -0.53 0.07 0.18 -0.04 3.68 3.35 3gnqG1 PRO 82 HD3 -0.32 0.37 0.20 -0.04 3.65 3.86 3gnqG1 ALA 83 H -0.18 0.04 -0.20 -0.55 8.40 7.52 3gnqG1 ALA 83 HA -0.06 0.28 0.41 -0.75 4.34 4.21 3gnqG1 ALA 83 HB3 -0.08 -0.01 0.02 -0.04 1.41 1.30 3gnqG1 GLU 84 H -0.12 0.12 -0.59 -0.55 8.60 7.47 3gnqG1 GLU 84 HA -0.11 0.26 0.74 -0.75 4.29 4.42 3gnqG1 GLU 84 HB2 -0.10 -0.01 0.15 -0.04 2.09 2.09 3gnqG1 GLU 84 HB3 -0.08 0.02 -0.06 -0.04 1.99 1.83 3gnqG1 GLU 84 HG2 -0.08 -0.12 -0.09 -0.04 2.34 2.00 3gnqG1 GLU 84 HG3 -0.10 0.12 -0.07 -0.04 2.34 2.25 3gnqG1 LEU 85 H -0.26 0.53 -0.23 -0.55 8.37 7.87 3gnqG1 LEU 85 HA -0.47 0.11 0.80 -0.75 4.35 4.03 3gnqG1 LEU 85 HB2 -0.58 0.17 0.17 -0.04 1.64 1.36 3gnqG1 LEU 85 HB3 -1.91 -0.03 -0.11 -0.04 1.64 -0.45 3gnqG1 LEU 85 HG -0.19 0.10 -0.13 -0.04 1.64 1.38 3gnqG1 LEU 85 HD13 0.33 -0.02 -0.10 -0.04 0.93 1.09 3gnqG1 LEU 85 HD23 -0.31 -0.02 -0.04 -0.04 0.89 0.48 3gnqG1 PRO 86 HA -0.20 0.17 0.44 -0.51 4.44 4.34 3gnqG1 PRO 86 HB2 -0.11 -0.04 0.17 -0.04 2.28 2.26 3gnqG1 PRO 86 HB3 -0.14 0.06 0.09 -0.04 2.02 2.00 3gnqG1 PRO 86 HG2 -0.23 0.01 0.09 -0.04 2.03 1.86 3gnqG1 PRO 86 HG3 -0.17 0.04 0.09 -0.04 2.03 1.95 3gnqG1 PRO 86 HD2 -0.54 0.00 0.11 -0.04 3.68 3.22 3gnqG1 PRO 86 HD3 -0.30 0.25 0.24 -0.04 3.65 3.80 3gnqG1 TRP 87 H -0.17 0.69 0.29 -0.55 7.97 8.24 3gnqG1 TRP 87 HA 0.00 0.03 0.58 -0.75 4.62 4.49 3gnqG1 TRP 87 HB2 0.02 0.16 -0.40 -0.04 3.23 2.96 3gnqG1 TRP 87 HB3 0.01 -0.07 -0.14 -0.04 3.23 2.99 3gnqG1 TRP 87 HD1 0.08 0.22 -0.06 -0.04 7.22 7.42 3gnqG1 TRP 87 HE1 0.35 -0.08 -0.03 -0.04 10.20 10.40 3gnqG1 TRP 87 HE3 -0.00 0.06 -0.19 -0.04 7.59 7.41 3gnqG1 TRP 87 HZ2 0.13 -0.07 -0.15 -0.04 7.44 7.32 3gnqG1 TRP 87 HZ3 -0.02 -0.03 -0.23 -0.04 7.13 6.81 3gnqG1 TRP 87 HH2 0.01 -0.07 -0.31 -0.04 7.19 6.79 3gnqG1 GLY 88 H 0.12 0.40 0.24 -0.55 8.43 8.64 3gnqG1 GLY 88 HA2 0.10 0.21 0.59 -0.51 4.01 4.39 3gnqG1 GLY 88 HA3 0.07 0.04 0.42 -0.51 4.01 4.02 3gnqG1 GLU 89 H 0.03 0.06 -0.17 -0.55 8.60 7.97 3gnqG1 GLU 89 HA 0.03 0.08 0.38 -0.75 4.29 4.03 3gnqG1 GLU 89 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.09 3gnqG1 GLU 89 HB3 -0.00 0.03 0.00 -0.04 1.99 1.98 3gnqG1 GLU 89 HG2 0.03 0.06 -0.26 -0.04 2.34 2.12 3gnqG1 GLU 89 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 3gnqG1 LEU 90 H 0.09 0.14 -0.44 -0.55 8.37 7.61 3gnqG1 LEU 90 HA 0.08 0.07 0.48 -0.75 4.35 4.22 3gnqG1 LEU 90 HB2 0.23 0.03 -0.02 -0.04 1.64 1.83 3gnqG1 LEU 90 HB3 0.13 -0.03 -0.03 -0.04 1.64 1.67 3gnqG1 LEU 90 HG 0.06 0.03 0.02 -0.04 1.64 1.71 3gnqG1 LEU 90 HD13 0.20 -0.03 -0.06 -0.04 0.93 1.00 3gnqG1 LEU 90 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 3gnqG1 GLY 91 H 0.10 0.21 -0.53 -0.55 8.43 7.66 3gnqG1 GLY 91 HA2 0.06 0.05 0.34 -0.51 4.01 3.95 3gnqG1 GLY 91 HA3 0.05 0.01 0.44 -0.51 4.01 3.99 3gnqG1 VAL 92 H 0.12 0.51 0.08 -0.55 8.24 8.40 3gnqG1 VAL 92 HA -0.01 0.07 0.51 -0.75 4.13 3.94 3gnqG1 VAL 92 HB 0.03 0.04 -0.03 -0.04 2.12 2.13 3gnqG1 VAL 92 HG13 -0.39 -0.04 -0.38 -0.04 0.97 0.11 3gnqG1 VAL 92 HG23 0.25 0.02 -0.12 -0.04 0.95 1.05 3gnqG1 ASP 93 H -0.07 0.12 0.02 -0.55 8.40 7.92 3gnqG1 ASP 93 HA -0.04 0.06 0.79 -0.75 4.63 4.69 3gnqG1 ASP 93 HB2 -0.06 0.15 0.30 -0.04 2.71 3.06 3gnqG1 ASP 93 HB3 -0.04 0.01 0.13 -0.04 2.70 2.77 3gnqG1 VAL 94 H -0.14 0.25 0.23 -0.55 8.24 8.03 3gnqG1 VAL 94 HA -0.13 0.25 0.83 -0.75 4.13 4.33 3gnqG1 VAL 94 HB -0.14 -0.04 0.17 -0.04 2.12 2.07 3gnqG1 VAL 94 HG13 -0.12 -0.02 -0.26 -0.04 0.97 0.52 3gnqG1 VAL 94 HG23 -0.08 0.04 -0.11 -0.04 0.95 0.76 3gnqG1 VAL 95 H -0.23 0.65 0.13 -0.55 8.24 8.24 3gnqG1 VAL 95 HA -0.45 0.17 0.96 -0.75 4.13 4.07 3gnqG1 VAL 95 HB -0.42 0.09 0.17 -0.04 2.12 1.91 3gnqG1 VAL 95 HG13 -1.06 -0.05 -0.25 -0.04 0.97 -0.43 3gnqG1 VAL 95 HG23 -0.86 0.00 -0.19 -0.04 0.95 -0.13 3gnqG1 MET 96 H -0.24 0.74 0.37 -0.55 8.47 8.78 3gnqG1 MET 96 HA -0.11 0.16 0.91 -0.75 4.52 4.72 3gnqG1 MET 96 HB2 -0.10 0.02 0.23 -0.04 2.15 2.25 3gnqG1 MET 96 HB3 -0.06 -0.04 0.01 -0.04 2.03 1.91 3gnqG1 MET 96 HG2 -0.12 0.02 -0.04 -0.04 2.63 2.45 3gnqG1 MET 96 HG3 -0.15 0.01 -0.11 -0.04 2.56 2.27 3gnqG1 MET 96 HE3 -0.20 -0.01 -0.23 -0.04 2.10 1.63 3gnqG1 GLU 97 H -0.05 0.81 0.37 -0.55 8.60 9.18 3gnqG1 GLU 97 HA 0.04 0.08 0.73 -0.75 4.29 4.39 3gnqG1 GLU 97 HB2 0.03 0.06 0.05 -0.04 2.09 2.18 3gnqG1 GLU 97 HB3 0.06 0.07 0.19 -0.04 1.99 2.27 3gnqG1 GLU 97 HG2 0.28 0.21 0.04 -0.04 2.34 2.84 3gnqG1 GLU 97 HG3 0.18 -0.16 -0.14 -0.04 2.34 2.18 3gnqG1 CYS 98 H 0.13 0.73 0.42 -0.55 8.50 9.23 3gnqG1 CYS 98 HA 0.09 0.13 0.91 -0.75 4.58 4.96 3gnqG1 CYS 98 HB2 0.10 0.30 0.25 -0.04 2.97 3.58 3gnqG1 CYS 98 HB3 0.09 -0.19 0.19 -0.04 2.97 3.02 3gnqG1 THR 99 H 0.17 0.08 0.05 -0.55 8.28 8.03 3gnqG1 THR 99 HA 0.15 0.17 0.71 -0.75 4.39 4.67 3gnqG1 THR 99 HB 0.23 0.08 0.07 -0.04 4.32 4.66 3gnqG1 THR 99 HG23 0.27 0.03 -0.13 -0.04 1.22 1.36 3gnqG1 GLY 100 H 0.05 0.06 -0.07 -0.55 8.43 7.92 3gnqG1 GLY 100 HA2 -0.08 0.06 0.24 -0.51 4.01 3.72 3gnqG1 GLY 100 HA3 -0.17 0.22 0.68 -0.51 4.01 4.23 3gnqG1 PHE 101 H -0.02 -0.06 -0.22 -0.55 8.34 7.49 3gnqG1 PHE 101 HA -0.24 0.25 0.68 -0.75 4.62 4.56 3gnqG1 PHE 101 HB2 -0.84 -0.04 -0.01 -0.04 3.15 2.21 3gnqG1 PHE 101 HB3 -1.02 0.04 -0.02 -0.04 3.06 2.02 3gnqG1 PHE 101 HD2 -0.17 -0.00 -0.07 -0.04 7.28 7.00 3gnqG1 PHE 101 HE2 -0.06 0.02 -0.01 -0.04 7.38 7.29 3gnqG1 PHE 101 HZ -0.04 0.02 -0.02 -0.04 7.32 7.24 3gnqG1 PHE 102 H 0.03 -0.03 -0.11 -0.55 8.34 7.68 3gnqG1 PHE 102 HA 0.10 0.17 0.75 -0.75 4.62 4.89 3gnqG1 PHE 102 HB2 0.15 -0.03 0.09 -0.04 3.15 3.31 3gnqG1 PHE 102 HB3 0.09 0.09 -0.17 -0.04 3.06 3.02 3gnqG1 PHE 102 HD2 0.12 -0.03 -0.08 -0.04 7.28 7.26 3gnqG1 PHE 102 HE2 0.04 0.05 -0.01 -0.04 7.38 7.41 3gnqG1 PHE 102 HZ -0.04 0.12 0.04 -0.04 7.32 7.39 3gnqG1 THR 103 H 0.10 0.22 -0.15 -0.55 8.28 7.91 3gnqG1 THR 103 HA 0.10 0.20 0.34 -0.75 4.39 4.28 3gnqG1 THR 103 HB 0.04 0.18 -0.02 -0.04 4.32 4.48 3gnqG1 THR 103 HG23 0.00 -0.01 -0.29 -0.04 1.22 0.88 3gnqG1 SER 104 H 0.10 0.01 -0.07 -0.55 8.46 7.96 3gnqG1 SER 104 HA 0.05 0.12 0.88 -0.75 4.49 4.78 3gnqG1 SER 104 HB2 0.05 -0.02 0.15 -0.04 3.95 4.09 3gnqG1 SER 104 HB3 0.05 0.08 0.07 -0.04 3.93 4.09 3gnqG1 LYS 105 H 0.04 0.15 0.06 -0.55 8.42 8.12 3gnqG1 LYS 105 HA 0.05 0.16 0.40 -0.75 4.32 4.18 3gnqG1 LYS 105 HB2 0.03 0.07 -0.01 -0.04 1.87 1.92 3gnqG1 LYS 105 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 3gnqG1 LYS 105 HG2 0.03 0.01 -0.18 -0.04 1.46 1.28 3gnqG1 LYS 105 HG3 0.04 -0.02 0.03 -0.04 1.46 1.47 3gnqG1 LYS 105 HD2 0.03 -0.02 0.12 -0.04 1.69 1.78 3gnqG1 LYS 105 HD3 0.03 0.12 0.04 -0.04 1.68 1.83 3gnqG1 LYS 105 HE2 0.03 0.02 0.02 -0.04 2.99 3.01 3gnqG1 LYS 105 HE3 0.03 -0.02 0.04 -0.04 2.99 3.00 3gnqG1 GLU 106 H 0.04 0.06 -0.06 -0.55 8.60 8.09 3gnqG1 GLU 106 HA 0.03 0.15 0.37 -0.75 4.29 4.09 3gnqG1 GLU 106 HB2 0.05 -0.15 0.07 -0.04 2.09 2.02 3gnqG1 GLU 106 HB3 0.04 0.10 -0.03 -0.04 1.99 2.06 3gnqG1 GLU 106 HG2 0.03 -0.05 0.07 -0.04 2.34 2.35 3gnqG1 GLU 106 HG3 0.03 0.01 0.03 -0.04 2.34 2.38 3gnqG1 LYS 107 H 0.08 -0.01 -0.31 -0.55 8.42 7.63 3gnqG1 LYS 107 HA 0.03 0.14 0.30 -0.75 4.32 4.03 3gnqG1 LYS 107 HB2 0.22 -0.09 -0.04 -0.04 1.87 1.93 3gnqG1 LYS 107 HB3 0.33 0.06 0.03 -0.04 1.79 2.16 3gnqG1 LYS 107 HG2 0.15 0.09 -0.01 -0.04 1.46 1.65 3gnqG1 LYS 107 HG3 0.10 -0.11 -0.01 -0.04 1.46 1.40 3gnqG1 LYS 107 HD2 0.13 -0.18 0.03 -0.04 1.69 1.63 3gnqG1 LYS 107 HD3 0.23 0.16 0.10 -0.04 1.68 2.13 3gnqG1 LYS 107 HE2 0.12 0.06 0.02 -0.04 2.99 3.14 3gnqG1 LYS 107 HE3 0.08 -0.02 0.01 -0.04 2.99 3.02 3gnqG1 ALA 108 H 0.10 0.36 -0.26 -0.55 8.40 8.05 3gnqG1 ALA 108 HA 0.14 0.03 0.57 -0.75 4.34 4.32 3gnqG1 ALA 108 HB3 0.12 0.03 0.03 -0.04 1.41 1.56 3gnqG1 SER 109 H 0.04 0.58 -0.25 -0.55 8.46 8.28 3gnqG1 SER 109 HA 0.05 0.06 0.45 -0.75 4.49 4.30 3gnqG1 SER 109 HB2 0.02 0.20 0.13 -0.04 3.95 4.27 3gnqG1 SER 109 HB3 0.02 -0.05 0.08 -0.04 3.93 3.95 3gnqG1 ALA 110 H -0.06 0.28 -0.63 -0.55 8.40 7.45 3gnqG1 ALA 110 HA -0.05 0.07 0.50 -0.75 4.34 4.10 3gnqG1 ALA 110 HB3 -0.22 -0.00 0.05 -0.04 1.41 1.20 3gnqG1 HIS 111 H 0.02 0.53 -0.29 -0.55 8.41 8.13 3gnqG1 HIS 111 HA 0.27 0.09 0.53 -0.75 4.63 4.76 3gnqG1 HIS 111 HB2 0.01 0.19 0.08 -0.04 3.26 3.50 3gnqG1 HIS 111 HB3 -0.05 0.03 -0.10 -0.04 3.20 3.04 3gnqG1 HIS 111 HD2 0.03 0.08 0.08 -0.04 6.97 7.12 3gnqG1 HIS 111 HE1 0.28 -0.06 -0.05 -0.04 7.75 7.87 3gnqG1 LEU 112 H 0.11 0.20 -0.23 -0.55 8.37 7.90 3gnqG1 LEU 112 HA 0.10 0.13 0.52 -0.75 4.35 4.34 3gnqG1 LEU 112 HB2 0.05 0.11 0.20 -0.04 1.64 1.96 3gnqG1 LEU 112 HB3 0.05 0.00 0.10 -0.04 1.64 1.75 3gnqG1 LEU 112 HG 0.04 0.41 0.05 -0.04 1.64 2.10 3gnqG1 LEU 112 HD13 0.07 -0.10 -0.06 -0.04 0.93 0.80 3gnqG1 LEU 112 HD23 0.03 -0.03 0.06 -0.04 0.89 0.91 3gnqG1 LYS 113 H 0.05 0.26 -0.13 -0.55 8.42 8.04 3gnqG1 LYS 113 HA 0.03 0.07 0.53 -0.75 4.32 4.19 3gnqG1 LYS 113 HB2 -0.00 -0.04 0.15 -0.04 1.87 1.93 3gnqG1 LYS 113 HB3 -0.01 0.05 0.04 -0.04 1.79 1.83 3gnqG1 LYS 113 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 3gnqG1 LYS 113 HG3 0.01 0.01 0.06 -0.04 1.46 1.49 3gnqG1 LYS 113 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.64 3gnqG1 LYS 113 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.55 3gnqG1 LYS 113 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 3gnqG1 LYS 113 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 3gnqG1 GLY 114 H 0.12 0.21 -0.41 -0.55 8.43 7.81 3gnqG1 GLY 114 HA2 -0.02 0.12 0.61 -0.51 4.01 4.20 3gnqG1 GLY 114 HA3 0.11 0.08 0.34 -0.51 4.01 4.02 3gnqG1 GLY 115 H 0.16 0.20 -0.57 -0.55 8.43 7.68 3gnqG1 GLY 115 HA2 0.08 0.13 0.26 -0.51 4.01 3.97 3gnqG1 GLY 115 HA3 0.10 -0.04 0.63 -0.51 4.01 4.19 3gnqG1 ALA 116 H 0.10 0.30 0.21 -0.55 8.40 8.46 3gnqG1 ALA 116 HA 0.05 0.24 0.77 -0.75 4.34 4.66 3gnqG1 ALA 116 HB3 0.01 -0.03 -0.33 -0.04 1.41 1.01 3gnqG1 LYS 117 H -0.00 0.28 0.20 -0.55 8.42 8.34 3gnqG1 LYS 117 HA 0.01 -0.02 0.45 -0.75 4.32 4.00 3gnqG1 LYS 117 HB2 -0.02 -0.01 0.39 -0.04 1.87 2.19 3gnqG1 LYS 117 HB3 -0.02 0.08 0.30 -0.04 1.79 2.10 3gnqG1 LYS 117 HG2 -0.00 -0.01 0.09 -0.04 1.46 1.50 3gnqG1 LYS 117 HG3 0.00 -0.05 0.09 -0.04 1.46 1.46 3gnqG1 LYS 117 HD2 -0.01 -0.04 0.08 -0.04 1.69 1.68 3gnqG1 LYS 117 HD3 -0.01 0.06 0.10 -0.04 1.68 1.78 3gnqG1 LYS 117 HE2 -0.01 0.05 0.06 -0.04 2.99 3.05 3gnqG1 LYS 117 HE3 -0.00 0.01 0.05 -0.04 2.99 3.00 3gnqG1 LYS 118 H -0.05 0.55 0.28 -0.55 8.42 8.65 3gnqG1 LYS 118 HA -0.01 0.21 0.90 -0.75 4.32 4.67 3gnqG1 LYS 118 HB2 -0.04 0.05 0.18 -0.04 1.87 2.02 3gnqG1 LYS 118 HB3 -0.03 -0.09 0.03 -0.04 1.79 1.65 3gnqG1 LYS 118 HG2 0.01 -0.00 0.00 -0.04 1.46 1.43 3gnqG1 LYS 118 HG3 0.01 0.04 0.21 -0.04 1.46 1.69 3gnqG1 LYS 118 HD2 -0.01 -0.16 -0.12 -0.04 1.69 1.36 3gnqG1 LYS 118 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3gnqG1 LYS 118 HE2 0.01 0.09 -0.08 -0.04 2.99 2.97 3gnqG1 LYS 118 HE3 -0.00 -0.07 0.03 -0.04 2.99 2.91 3gnqG1 VAL 119 H -0.02 0.79 0.45 -0.55 8.24 8.91 3gnqG1 VAL 119 HA -0.12 0.13 0.84 -0.75 4.13 4.23 3gnqG1 VAL 119 HB 0.01 -0.02 0.14 -0.04 2.12 2.21 3gnqG1 VAL 119 HG13 -0.00 -0.03 -0.10 -0.04 0.97 0.79 3gnqG1 VAL 119 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.72 3gnqG1 ILE 120 H -0.09 0.69 0.33 -0.55 8.25 8.63 3gnqG1 ILE 120 HA -0.02 0.16 0.90 -0.75 4.18 4.47 3gnqG1 ILE 120 HB -0.06 -0.09 0.02 -0.04 1.89 1.72 3gnqG1 ILE 120 HG12 -0.06 0.07 -0.33 -0.04 1.49 1.13 3gnqG1 ILE 120 HG13 -0.10 0.01 -0.19 -0.04 1.21 0.89 3gnqG1 ILE 120 HG23 -0.05 0.01 -0.17 -0.04 0.93 0.68 3gnqG1 ILE 120 HD13 -0.10 0.01 -0.14 -0.04 0.88 0.60 3gnqG1 ILE 121 H 0.02 0.79 0.33 -0.55 8.25 8.83 3gnqG1 ILE 121 HA 0.06 0.11 0.87 -0.75 4.18 4.47 3gnqG1 ILE 121 HB 0.05 0.03 0.27 -0.04 1.89 2.19 3gnqG1 ILE 121 HG12 0.10 0.02 0.02 -0.04 1.49 1.58 3gnqG1 ILE 121 HG13 0.06 -0.04 -0.08 -0.04 1.21 1.10 3gnqG1 ILE 121 HG23 0.07 -0.02 -0.15 -0.04 0.93 0.80 3gnqG1 ILE 121 HD13 0.06 0.11 -0.20 -0.04 0.88 0.81 3gnqG1 SER 122 H 0.09 0.63 0.26 -0.55 8.46 8.89 3gnqG1 SER 122 HA 0.26 0.10 0.58 -0.75 4.49 4.68 3gnqG1 SER 122 HB2 0.37 -0.01 0.10 -0.04 3.95 4.36 3gnqG1 SER 122 HB3 0.12 0.04 -0.00 -0.04 3.93 4.05 3gnqG1 ALA 123 H 0.16 0.53 -0.29 -0.55 8.40 8.26 3gnqG1 ALA 123 HA 0.01 0.04 0.40 -0.75 4.34 4.03 3gnqG1 ALA 123 HB3 0.01 0.02 -0.11 -0.04 1.41 1.29 3gnqG1 PRO 124 HA 0.04 -0.02 0.55 -0.51 4.44 4.51 3gnqG1 PRO 124 HB2 0.01 0.06 -0.07 -0.04 2.28 2.24 3gnqG1 PRO 124 HB3 0.02 0.04 0.01 -0.04 2.02 2.05 3gnqG1 PRO 124 HG2 -0.00 -0.02 -0.02 -0.04 2.03 1.95 3gnqG1 PRO 124 HG3 0.02 -0.09 -0.14 -0.04 2.03 1.79 3gnqG1 PRO 124 HD2 -0.01 0.11 0.12 -0.04 3.68 3.85 3gnqG1 PRO 124 HD3 -0.01 0.11 -0.08 -0.04 3.65 3.63 3gnqG1 GLY 125 H 0.03 0.06 0.13 -0.55 8.43 8.10 3gnqG1 GLY 125 HA2 0.03 0.31 0.69 -0.51 4.01 4.53 3gnqG1 GLY 125 HA3 0.03 0.04 0.33 -0.51 4.01 3.90 3gnqG1 GLY 126 H 0.03 0.10 0.13 -0.55 8.43 8.14 3gnqG1 GLY 126 HA2 0.02 0.17 0.68 -0.51 4.01 4.37 3gnqG1 GLY 126 HA3 0.02 -0.04 0.34 -0.51 4.01 3.82 3gnqG1 LYS 127 H 0.01 0.16 0.11 -0.55 8.42 8.15 3gnqG1 LYS 127 HA 0.01 0.11 0.19 -0.75 4.32 3.88 3gnqG1 ASP 128 H 0.02 -0.11 -0.72 -0.55 8.40 7.04 3gnqG1 ASP 128 HA 0.01 0.28 0.62 -0.75 4.63 4.79 3gnqG1 ASP 128 HB2 0.02 0.07 0.13 -0.04 2.71 2.88 3gnqG1 ASP 128 HB3 0.02 0.00 -0.00 -0.04 2.70 2.68 3gnqG1 VAL 129 H 0.01 0.36 -0.07 -0.55 8.24 7.99 3gnqG1 VAL 129 HA 0.01 0.01 0.55 -0.75 4.13 3.94 3gnqG1 VAL 129 HB -0.00 0.10 0.08 -0.04 2.12 2.26 3gnqG1 VAL 129 HG13 0.02 0.01 0.05 -0.04 0.97 1.01 3gnqG1 VAL 129 HG23 -0.01 0.00 -0.21 -0.04 0.95 0.70 3gnqG1 ASP 130 H -0.02 0.53 0.37 -0.55 8.40 8.74 3gnqG1 ASP 130 HA -0.02 0.08 0.32 -0.75 4.63 4.26 3gnqG1 ASP 130 HB2 -0.08 0.02 0.02 -0.04 2.71 2.63 3gnqG1 ASP 130 HB3 -0.19 0.03 0.00 -0.04 2.70 2.50 3gnqG1 ALA 131 H -0.12 0.10 0.05 -0.55 8.40 7.88 3gnqG1 ALA 131 HA -0.10 0.17 0.32 -0.75 4.34 3.98 3gnqG1 ALA 131 HB3 -0.25 0.05 -0.07 -0.04 1.41 1.10 3gnqG1 THR 132 H -0.04 0.30 0.06 -0.55 8.28 8.05 3gnqG1 THR 132 HA -0.01 0.18 1.01 -0.75 4.39 4.81 3gnqG1 THR 132 HB -0.01 0.07 0.05 -0.04 4.32 4.40 3gnqG1 THR 132 HG23 0.02 -0.04 -0.22 -0.04 1.22 0.94 3gnqG1 ILE 133 H 0.01 0.76 0.23 -0.55 8.25 8.70 3gnqG1 ILE 133 HA 0.01 0.20 0.65 -0.75 4.18 4.29 3gnqG1 ILE 133 HB 0.02 0.02 -0.01 -0.04 1.89 1.88 3gnqG1 ILE 133 HG12 -0.01 -0.09 -0.33 -0.04 1.49 1.02 3gnqG1 ILE 133 HG13 0.03 0.05 -0.19 -0.04 1.21 1.05 3gnqG1 ILE 133 HG23 0.08 -0.01 -0.45 -0.04 0.93 0.51 3gnqG1 ILE 133 HD13 0.01 0.03 -0.27 -0.04 0.88 0.61 3gnqG1 VAL 134 H 0.02 0.23 0.00 -0.55 8.24 7.94 3gnqG1 VAL 134 HA 0.02 0.20 0.68 -0.75 4.13 4.27 3gnqG1 VAL 134 HB 0.01 -0.04 0.10 -0.04 2.12 2.14 3gnqG1 VAL 134 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 3gnqG1 VAL 134 HG23 0.02 0.00 -0.23 -0.04 0.95 0.70 3gnqG1 TYR 135 H 0.08 0.23 -0.11 -0.55 8.29 7.94 3gnqG1 TYR 135 HA -0.12 -0.09 0.26 -0.75 4.56 3.85 3gnqG1 TYR 135 HB2 -0.15 0.03 0.00 -0.04 3.06 2.91 3gnqG1 TYR 135 HB3 -0.15 0.05 0.03 -0.04 2.98 2.86 3gnqG1 TYR 135 HD2 -0.16 -0.01 -0.20 -0.04 7.15 6.73 3gnqG1 TYR 135 HE2 -0.10 0.05 0.01 -0.04 6.85 6.76 3gnqG1 GLY 136 H -0.82 0.02 0.17 -0.55 8.43 7.24 3gnqG1 GLY 136 HA2 -0.31 0.07 0.33 -0.51 4.01 3.58 3gnqG1 GLY 136 HA3 -0.10 0.22 0.57 -0.51 4.01 4.19 3gnqG1 VAL 137 H -0.04 0.32 -0.15 -0.55 8.24 7.82 3gnqG1 VAL 137 HA -0.01 0.25 0.88 -0.75 4.13 4.49 3gnqG1 VAL 137 HB -0.01 0.00 0.03 -0.04 2.12 2.10 3gnqG1 VAL 137 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.81 3gnqG1 VAL 137 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 3gnqG1 ASN 138 H 0.03 0.14 0.12 -0.55 8.53 8.27 3gnqG1 ASN 138 HA -0.02 0.18 0.77 -0.75 4.76 4.93 3gnqG1 ASN 138 HB2 -0.01 0.05 0.23 -0.04 2.88 3.11 3gnqG1 ASN 138 HB3 -0.01 0.14 -0.19 -0.04 2.79 2.69 3gnqG1 ASN 138 HD21 -0.00 0.28 0.14 -0.04 7.03 7.40 3gnqG1 ASN 138 HD22 -0.01 0.11 0.17 -0.04 7.74 7.97 3gnqG1 HIS 139 H 0.28 0.12 0.03 -0.55 8.41 8.29 3gnqG1 HIS 139 HA -0.05 0.15 0.48 -0.75 4.63 4.46 3gnqG1 HIS 139 HB2 -0.05 0.12 0.11 -0.04 3.26 3.40 3gnqG1 HIS 139 HB3 -0.19 -0.12 0.02 -0.04 3.20 2.86 3gnqG1 HIS 139 HD2 -0.13 0.07 -0.01 -0.04 6.97 6.85 3gnqG1 HIS 139 HE1 -0.26 0.12 -0.05 -0.04 7.75 7.52 3gnqG1 ASP 140 H -0.18 0.03 -0.51 -0.55 8.40 7.19 3gnqG1 ASP 140 HA -0.20 0.19 0.53 -0.75 4.63 4.39 3gnqG1 ASP 140 HB2 -0.10 0.03 -0.02 -0.04 2.71 2.58 3gnqG1 ASP 140 HB3 -0.13 0.06 0.04 -0.04 2.70 2.63 3gnqG1 VAL 141 H -0.04 0.13 -0.09 -0.55 8.24 7.69 3gnqG1 VAL 141 HA 0.01 0.05 0.28 -0.75 4.13 3.72 3gnqG1 VAL 141 HB 0.03 -0.01 0.11 -0.04 2.12 2.21 3gnqG1 VAL 141 HG13 -0.01 -0.01 0.08 -0.04 0.97 0.99 3gnqG1 VAL 141 HG23 -0.01 0.06 -0.04 -0.04 0.95 0.92 3gnqG1 LEU 142 H 0.01 0.04 -1.18 -0.55 8.37 6.70 3gnqG1 LEU 142 HA 0.22 -0.04 0.47 -0.75 4.35 4.25 3gnqG1 LEU 142 HB2 0.04 0.13 0.01 -0.04 1.64 1.78 3gnqG1 LEU 142 HB3 0.09 0.04 -0.02 -0.04 1.64 1.71 3gnqG1 LEU 142 HG 0.05 -0.12 -0.20 -0.04 1.64 1.32 3gnqG1 LEU 142 HD13 0.09 0.04 -0.26 -0.04 0.93 0.76 3gnqG1 LEU 142 HD23 0.04 -0.03 -0.14 -0.04 0.89 0.72 3gnqG1 LYS 143 H 0.27 0.24 0.22 -0.55 8.42 8.59 3gnqG1 LYS 143 HA -0.05 0.12 0.72 -0.75 4.32 4.35 3gnqG1 LYS 143 HB2 -0.76 -0.05 0.03 -0.04 1.87 1.04 3gnqG1 LYS 143 HB3 -0.23 -0.11 0.03 -0.04 1.79 1.44 3gnqG1 LYS 143 HG2 -0.05 0.05 -0.08 -0.04 1.46 1.33 3gnqG1 LYS 143 HG3 0.04 0.23 -0.55 -0.04 1.46 1.13 3gnqG1 LYS 143 HD2 -0.18 -0.06 -0.03 -0.04 1.69 1.39 3gnqG1 LYS 143 HD3 -0.08 -0.05 -0.02 -0.04 1.68 1.49 3gnqG1 LYS 143 HE2 0.09 0.16 -0.01 -0.04 2.99 3.19 3gnqG1 LYS 143 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.92 3gnqG1 ALA 144 H -0.07 0.14 -0.03 -0.55 8.40 7.89 3gnqG1 ALA 144 HA -0.03 0.23 0.24 -0.75 4.34 4.03 3gnqG1 ALA 144 HB3 -0.03 0.07 0.07 -0.04 1.41 1.47 3gnqG1 GLU 145 H -0.19 -0.05 -0.45 -0.55 8.60 7.37 3gnqG1 GLU 145 HA -0.06 0.10 0.47 -0.75 4.29 4.04 3gnqG1 GLU 145 HB2 -0.14 -0.04 0.05 -0.04 2.09 1.92 3gnqG1 GLU 145 HB3 -0.31 0.00 -0.02 -0.04 1.99 1.62 3gnqG1 GLU 145 HG2 -0.03 -0.00 -0.01 -0.04 2.34 2.26 3gnqG1 GLU 145 HG3 -0.04 0.00 0.04 -0.04 2.34 2.29 3gnqG1 HIS 146 H -0.19 0.39 -0.20 -0.55 8.41 7.86 3gnqG1 HIS 146 HA 0.00 -0.09 0.24 -0.75 4.63 4.03 3gnqG1 HIS 146 HB2 -0.00 0.20 0.17 -0.04 3.26 3.58 3gnqG1 HIS 146 HB3 0.00 -0.12 -0.09 -0.04 3.20 2.94 3gnqG1 HIS 146 HD2 0.00 -0.04 -0.04 -0.04 6.97 6.85 3gnqG1 HIS 146 HE1 -0.01 0.37 0.08 -0.04 7.75 8.14 3gnqG1 THR 147 H 0.09 -0.01 0.27 -0.55 8.28 8.08 3gnqG1 THR 147 HA 0.03 0.30 0.98 -0.75 4.39 4.94 3gnqG1 THR 147 HB 0.03 0.07 0.18 -0.04 4.32 4.56 3gnqG1 THR 147 HG23 0.02 0.08 0.03 -0.04 1.22 1.31 3gnqG1 VAL 148 H 0.04 0.03 0.13 -0.55 8.24 7.89 3gnqG1 VAL 148 HA 0.01 0.33 1.09 -0.75 4.13 4.81 3gnqG1 VAL 148 HB 0.03 -0.08 0.22 -0.04 2.12 2.25 3gnqG1 VAL 148 HG13 0.04 -0.03 -0.14 -0.04 0.97 0.79 3gnqG1 VAL 148 HG23 0.04 0.02 -0.19 -0.04 0.95 0.78 3gnqG1 ILE 149 H -0.00 0.64 0.28 -0.55 8.25 8.62 3gnqG1 ILE 149 HA -0.04 0.03 1.07 -0.75 4.18 4.49 3gnqG1 ILE 149 HB -0.05 0.07 0.11 -0.04 1.89 1.98 3gnqG1 ILE 149 HG12 -0.01 0.14 -0.01 -0.04 1.49 1.56 3gnqG1 ILE 149 HG13 -0.02 -0.13 -0.19 -0.04 1.21 0.83 3gnqG1 ILE 149 HG23 -0.08 -0.01 -0.20 -0.04 0.93 0.61 3gnqG1 ILE 149 HD13 -0.01 0.02 -0.18 -0.04 0.88 0.67 3gnqG1 SER 150 H -0.02 0.76 0.45 -0.55 8.46 9.10 3gnqG1 SER 150 HA 0.03 0.25 1.17 -0.75 4.49 5.19 3gnqG1 SER 150 HB2 0.03 0.00 0.09 -0.04 3.95 4.03 3gnqG1 SER 150 HB3 0.01 0.02 0.22 -0.04 3.93 4.15 3gnqG1 ASN 151 H 0.07 0.63 0.30 -0.55 8.53 8.98 3gnqG1 ASN 151 HA -0.02 0.20 0.69 -0.75 4.76 4.88 3gnqG1 ASN 151 HB2 -0.06 0.01 0.02 -0.04 2.88 2.81 3gnqG1 ASN 151 HB3 -0.03 -0.01 0.00 -0.04 2.79 2.71 3gnqG1 ASN 151 HD21 -0.48 -0.01 -0.49 -0.04 7.03 6.01 3gnqG1 ASN 151 HD22 -0.61 -0.02 -0.11 -0.04 7.74 6.96 3gnqG1 ALA 152 H 0.08 -0.02 -0.56 -0.55 8.40 7.36 3gnqG1 ALA 152 HA 0.09 -0.06 0.08 -0.75 4.34 3.69 3gnqG1 ALA 152 HB3 0.09 0.03 -0.11 -0.04 1.41 1.38 3gnqG1 SER 153 H 0.10 0.03 0.08 -0.55 8.46 8.13 3gnqG1 SER 153 HA -0.11 0.35 0.84 -0.75 4.49 4.81 3gnqG1 SER 153 HB2 -0.05 -0.03 0.13 -0.04 3.95 3.95 3gnqG1 SER 153 HB3 -0.02 0.11 0.01 -0.04 3.93 3.99 3gnqG1 CYS 154 H -0.36 0.23 0.10 -0.55 8.50 7.93 3gnqG1 CYS 154 HA 0.35 0.17 0.42 -0.75 4.58 4.77 3gnqG1 CYS 154 HB2 0.40 -0.01 0.01 -0.04 2.97 3.33 3gnqG1 CYS 154 HB3 -0.00 0.25 0.19 -0.04 2.97 3.36 3gnqG1 THR 155 H 0.10 0.05 -0.21 -0.55 8.28 7.67 3gnqG1 THR 155 HA -0.41 0.16 0.24 -0.75 4.39 3.63 3gnqG1 THR 155 HB 0.03 -0.09 -0.06 -0.04 4.32 4.15 3gnqG1 THR 155 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 3gnqG1 THR 156 H 0.02 0.00 -0.37 -0.55 8.28 7.39 3gnqG1 THR 156 HA -0.02 0.08 0.34 -0.75 4.39 4.03 3gnqG1 THR 156 HB 0.05 -0.21 0.13 -0.04 4.32 4.25 3gnqG1 THR 156 HG23 0.03 0.05 -0.25 -0.04 1.22 1.00 3gnqG1 ASN 157 H 0.08 0.58 -0.08 -0.55 8.53 8.57 3gnqG1 ASN 157 HA 0.02 0.02 0.44 -0.75 4.76 4.49 3gnqG1 ASN 157 HB2 0.15 0.03 0.05 -0.04 2.88 3.07 3gnqG1 ASN 157 HB3 0.05 0.04 -0.01 -0.04 2.79 2.83 3gnqG1 ASN 157 HD21 0.12 0.46 0.01 -0.04 7.03 7.59 3gnqG1 ASN 157 HD22 0.25 0.26 -0.03 -0.04 7.74 8.17 3gnqG1 CYS 158 H -0.18 0.14 -0.63 -0.55 8.50 7.29 3gnqG1 CYS 158 HA -0.09 0.23 0.51 -0.75 4.58 4.48 3gnqG1 CYS 158 HB2 -0.58 0.14 0.01 -0.04 2.97 2.49 3gnqG1 CYS 158 HB3 -0.74 -0.03 0.05 -0.04 2.97 2.20 3gnqG1 LEU 159 H -0.13 0.42 -0.03 -0.55 8.37 8.09 3gnqG1 LEU 159 HA -0.05 0.05 0.33 -0.75 4.35 3.92 3gnqG1 LEU 159 HB2 -0.07 -0.03 -0.03 -0.04 1.64 1.47 3gnqG1 LEU 159 HB3 -0.05 0.03 0.03 -0.04 1.64 1.61 3gnqG1 LEU 159 HG -0.03 0.03 -0.25 -0.04 1.64 1.36 3gnqG1 LEU 159 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 3gnqG1 LEU 159 HD23 -0.02 -0.01 -0.20 -0.04 0.89 0.62 3gnqG1 ALA 160 H -0.03 0.49 -0.18 -0.55 8.40 8.13 3gnqG1 ALA 160 HA -0.02 -0.01 0.26 -0.75 4.34 3.82 3gnqG1 ALA 160 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 3gnqG1 PRO 161 HA -0.01 0.04 0.31 -0.51 4.44 4.28 3gnqG1 PRO 161 HB2 0.02 0.03 -0.18 -0.04 2.28 2.11 3gnqG1 PRO 161 HB3 0.02 0.03 -0.05 -0.04 2.02 1.98 3gnqG1 PRO 161 HG2 0.01 0.19 -0.04 -0.04 2.03 2.15 3gnqG1 PRO 161 HG3 0.01 0.02 -0.06 -0.04 2.03 1.95 3gnqG1 PRO 161 HD2 -0.02 0.11 -0.55 -0.04 3.68 3.18 3gnqG1 PRO 161 HD3 -0.01 0.01 -0.02 -0.04 3.65 3.59 3gnqG1 LEU 162 H -0.00 0.24 -0.77 -0.55 8.37 7.29 3gnqG1 LEU 162 HA 0.04 0.01 0.36 -0.75 4.35 4.00 3gnqG1 LEU 162 HB2 0.02 0.25 0.04 -0.04 1.64 1.91 3gnqG1 LEU 162 HB3 0.02 0.10 -0.00 -0.04 1.64 1.72 3gnqG1 LEU 162 HG 0.12 -0.06 -0.17 -0.04 1.64 1.49 3gnqG1 LEU 162 HD13 0.03 -0.02 -0.22 -0.04 0.93 0.68 3gnqG1 LEU 162 HD23 0.19 -0.02 -0.17 -0.04 0.89 0.85 3gnqG1 VAL 163 H -0.02 0.50 -0.07 -0.55 8.24 8.10 3gnqG1 VAL 163 HA -0.05 0.03 0.31 -0.75 4.13 3.67 3gnqG1 VAL 163 HB -0.04 0.02 -0.02 -0.04 2.12 2.04 3gnqG1 VAL 163 HG13 -0.05 0.03 -0.06 -0.04 0.97 0.85 3gnqG1 VAL 163 HG23 -0.15 -0.03 -0.12 -0.04 0.95 0.61 3gnqG1 LYS 164 H -0.04 0.52 -0.12 -0.55 8.42 8.22 3gnqG1 LYS 164 HA -0.06 -0.02 0.15 -0.75 4.32 3.64 3gnqG1 LYS 164 HB2 -0.03 0.06 0.03 -0.04 1.87 1.88 3gnqG1 LYS 164 HB3 -0.03 0.09 0.06 -0.04 1.79 1.87 3gnqG1 LYS 164 HG2 -0.04 -0.06 -0.14 -0.04 1.46 1.18 3gnqG1 LYS 164 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.34 3gnqG1 LYS 164 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 3gnqG1 LYS 164 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 3gnqG1 LYS 164 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.92 3gnqG1 LYS 164 HE3 -0.02 0.06 0.01 -0.04 2.99 3.00 3gnqG1 PRO 165 HA -0.04 0.06 0.44 -0.51 4.44 4.38 3gnqG1 PRO 165 HB2 -0.06 0.03 -0.12 -0.04 2.28 2.08 3gnqG1 PRO 165 HB3 -0.05 0.02 0.05 -0.04 2.02 2.00 3gnqG1 PRO 165 HG2 -0.05 0.08 0.02 -0.04 2.03 2.04 3gnqG1 PRO 165 HG3 -0.03 -0.00 0.03 -0.04 2.03 1.98 3gnqG1 PRO 165 HD2 -0.04 0.26 -0.29 -0.04 3.68 3.56 3gnqG1 PRO 165 HD3 -0.03 0.11 0.03 -0.04 3.65 3.71 3gnqG1 LEU 166 H -0.06 0.33 -0.32 -0.55 8.37 7.78 3gnqG1 LEU 166 HA -0.02 0.03 0.49 -0.75 4.35 4.10 3gnqG1 LEU 166 HB2 -0.10 0.13 0.01 -0.04 1.64 1.64 3gnqG1 LEU 166 HB3 -0.01 -0.05 -0.08 -0.04 1.64 1.46 3gnqG1 LEU 166 HG -0.01 0.06 -0.03 -0.04 1.64 1.61 3gnqG1 LEU 166 HD13 0.27 0.00 -0.10 -0.04 0.93 1.05 3gnqG1 LEU 166 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.85 3gnqG1 ASN 167 H -0.11 0.65 -0.18 -0.55 8.53 8.34 3gnqG1 ASN 167 HA -0.15 -0.12 0.51 -0.75 4.76 4.24 3gnqG1 ASN 167 HB2 -0.15 -0.03 -0.00 -0.04 2.88 2.65 3gnqG1 ASN 167 HB3 -0.09 0.14 0.10 -0.04 2.79 2.90 3gnqG1 ASN 167 HD21 -0.05 -0.02 -0.14 -0.04 7.03 6.78 3gnqG1 ASN 167 HD22 -0.06 0.02 -0.08 -0.04 7.74 7.58 3gnqG1 ASP 168 H -0.06 0.78 0.06 -0.55 8.40 8.63 3gnqG1 ASP 168 HA -0.04 0.01 0.34 -0.75 4.63 4.19 3gnqG1 ASP 168 HB2 -0.04 0.02 0.17 -0.04 2.71 2.81 3gnqG1 ASP 168 HB3 -0.03 -0.03 -0.02 -0.04 2.70 2.58 3gnqG1 LYS 169 H -0.04 0.38 -0.27 -0.55 8.42 7.95 3gnqG1 LYS 169 HA -0.02 0.14 0.56 -0.75 4.32 4.25 3gnqG1 LYS 169 HB2 -0.02 0.07 0.05 -0.04 1.87 1.93 3gnqG1 LYS 169 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 3gnqG1 LYS 169 HG2 -0.03 -0.05 -0.07 -0.04 1.46 1.27 3gnqG1 LYS 169 HG3 -0.03 -0.04 0.00 -0.04 1.46 1.36 3gnqG1 LYS 169 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.60 3gnqG1 LYS 169 HD3 -0.02 0.07 -0.06 -0.04 1.68 1.63 3gnqG1 LYS 169 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3gnqG1 LYS 169 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.87 3gnqG1 ILE 170 H -0.03 0.26 -0.11 -0.55 8.25 7.83 3gnqG1 ILE 170 HA 0.01 0.17 0.97 -0.75 4.18 4.57 3gnqG1 ILE 170 HB 0.03 0.20 0.09 -0.04 1.89 2.16 3gnqG1 ILE 170 HG12 0.03 0.06 -0.14 -0.04 1.49 1.40 3gnqG1 ILE 170 HG13 0.02 -0.04 -0.18 -0.04 1.21 0.97 3gnqG1 ILE 170 HG23 0.09 -0.01 -0.10 -0.04 0.93 0.87 3gnqG1 ILE 170 HD13 0.08 -0.03 -0.10 -0.04 0.88 0.79 3gnqG1 GLY 171 H -0.06 0.28 0.17 -0.55 8.43 8.28 3gnqG1 GLY 171 HA2 -0.07 0.11 0.46 -0.51 4.01 4.00 3gnqG1 GLY 171 HA3 -0.03 0.09 0.61 -0.51 4.01 4.17 3gnqG1 LEU 172 H -0.13 0.18 0.12 -0.55 8.37 7.99 3gnqG1 LEU 172 HA -0.15 0.20 0.89 -0.75 4.35 4.54 3gnqG1 LEU 172 HB2 -0.52 -0.04 -0.15 -0.04 1.64 0.89 3gnqG1 LEU 172 HB3 -0.22 0.01 0.02 -0.04 1.64 1.41 3gnqG1 LEU 172 HG -0.48 0.03 -0.19 -0.04 1.64 0.96 3gnqG1 LEU 172 HD13 -0.46 -0.02 -0.20 -0.04 0.93 0.20 3gnqG1 LEU 172 HD23 -0.06 -0.01 -0.77 -0.04 0.89 0.01 3gnqG1 GLU 173 H 0.03 0.71 0.29 -0.55 8.60 9.08 3gnqG1 GLU 173 HA -0.01 0.08 0.49 -0.75 4.29 4.10 3gnqG1 GLU 173 HB2 0.03 0.01 -0.06 -0.04 2.09 2.03 3gnqG1 GLU 173 HB3 0.05 -0.04 0.16 -0.04 1.99 2.11 3gnqG1 GLU 173 HG2 0.02 -0.02 -0.16 -0.04 2.34 2.15 3gnqG1 GLU 173 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 3gnqG1 THR 174 H 0.06 0.12 0.28 -0.55 8.28 8.19 3gnqG1 THR 174 HA 0.01 0.28 0.37 -0.75 4.39 4.30 3gnqG1 THR 174 HB 0.03 0.06 0.17 -0.04 4.32 4.53 3gnqG1 THR 174 HG23 0.01 0.00 -0.03 -0.04 1.22 1.17 3gnqG1 GLY 175 H 0.03 0.73 0.37 -0.55 8.43 9.02 3gnqG1 GLY 175 HA2 0.13 0.12 0.92 -0.51 4.01 4.67 3gnqG1 GLY 175 HA3 0.11 -0.00 0.37 -0.51 4.01 3.97 3gnqG1 LEU 176 H 0.06 0.72 0.40 -0.55 8.37 9.00 3gnqG1 LEU 176 HA 0.01 0.31 1.09 -0.75 4.35 5.00 3gnqG1 LEU 176 HB2 0.01 -0.03 0.08 -0.04 1.64 1.66 3gnqG1 LEU 176 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 3gnqG1 LEU 176 HG 0.03 -0.04 -0.37 -0.04 1.64 1.23 3gnqG1 LEU 176 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.83 3gnqG1 LEU 176 HD23 0.03 0.03 0.01 -0.04 0.89 0.92 3gnqG1 MET 177 H -0.04 0.54 0.56 -0.55 8.47 8.98 3gnqG1 MET 177 HA -0.07 0.34 1.13 -0.75 4.52 5.17 3gnqG1 MET 177 HB2 -0.03 0.02 -0.07 -0.04 2.15 2.04 3gnqG1 MET 177 HB3 -0.04 -0.12 0.10 -0.04 2.03 1.92 3gnqG1 MET 177 HG2 -0.08 -0.02 -0.46 -0.04 2.63 2.03 3gnqG1 MET 177 HG3 -0.05 0.10 -0.15 -0.04 2.56 2.42 3gnqG1 MET 177 HE3 -0.02 -0.07 -0.18 -0.04 2.10 1.79 3gnqG1 THR 178 H -0.14 0.59 0.37 -0.55 8.28 8.54 3gnqG1 THR 178 HA -0.44 0.27 0.83 -0.75 4.39 4.29 3gnqG1 THR 178 HB -0.16 -0.02 0.17 -0.04 4.32 4.27 3gnqG1 THR 178 HG23 -0.14 -0.02 -0.23 -0.04 1.22 0.79 3gnqG1 THR 179 H -0.08 0.48 0.33 -0.55 8.28 8.47 3gnqG1 THR 179 HA 0.00 0.28 1.24 -0.75 4.39 5.16 3gnqG1 THR 179 HB 0.08 -0.05 0.05 -0.04 4.32 4.36 3gnqG1 THR 179 HG23 0.12 -0.02 -0.01 -0.04 1.22 1.27 3gnqG1 ILE 180 H -0.02 0.51 0.27 -0.55 8.25 8.45 3gnqG1 ILE 180 HA 0.04 0.31 0.99 -0.75 4.18 4.77 3gnqG1 ILE 180 HB -0.05 -0.08 0.19 -0.04 1.89 1.92 3gnqG1 ILE 180 HG12 -0.01 0.04 -0.07 -0.04 1.49 1.40 3gnqG1 ILE 180 HG13 -0.05 -0.05 -0.14 -0.04 1.21 0.92 3gnqG1 ILE 180 HG23 0.01 0.01 -0.10 -0.04 0.93 0.82 3gnqG1 ILE 180 HD13 -0.06 0.00 -0.05 -0.04 0.88 0.73 3gnqG1 HIS 181 H 0.11 0.68 0.33 -0.55 8.41 8.99 3gnqG1 HIS 181 HA -0.09 0.00 0.59 -0.75 4.63 4.39 3gnqG1 HIS 181 HB2 0.02 -0.08 -0.21 -0.04 3.26 2.95 3gnqG1 HIS 181 HB3 0.01 0.04 -0.03 -0.04 3.20 3.18 3gnqG1 HIS 181 HD2 0.13 -0.07 -0.12 -0.04 6.97 6.87 3gnqG1 HIS 181 HE1 -0.01 -0.03 -0.11 -0.04 7.75 7.55 3gnqG1 ALA 182 H -0.29 0.11 0.07 -0.55 8.40 7.74 3gnqG1 ALA 182 HA -0.12 0.05 0.55 -0.75 4.34 4.06 3gnqG1 ALA 182 HB3 -0.17 0.06 -0.27 -0.04 1.41 0.99 3gnqG1 TYR 183 H -0.35 0.43 0.36 -0.55 8.29 8.17 3gnqG1 TYR 183 HA 0.05 0.02 0.65 -0.75 4.56 4.53 3gnqG1 TYR 183 HB2 0.02 -0.03 0.09 -0.04 3.06 3.10 3gnqG1 TYR 183 HB3 0.02 0.10 0.14 -0.04 2.98 3.20 3gnqG1 TYR 183 HD2 0.02 0.08 -0.17 -0.04 7.15 7.04 3gnqG1 TYR 183 HE2 0.01 -0.02 -0.15 -0.04 6.85 6.65 3gnqG1 THR 184 H 0.14 0.12 0.18 -0.55 8.28 8.17 3gnqG1 THR 184 HA 0.16 0.27 0.75 -0.75 4.39 4.82 3gnqG1 THR 184 HB 0.06 -0.17 0.19 -0.04 4.32 4.36 3gnqG1 THR 184 HG23 0.12 0.05 -0.18 -0.04 1.22 1.17 3gnqG1 ASN 185 H 0.06 0.12 0.16 -0.55 8.53 8.33 3gnqG1 ASN 185 HA 0.04 0.21 0.38 -0.75 4.76 4.63 3gnqG1 ASN 185 HB2 0.05 -0.08 0.16 -0.04 2.88 2.97 3gnqG1 ASN 185 HB3 0.05 0.07 0.14 -0.04 2.79 3.00 3gnqG1 ASN 185 HD21 0.06 0.04 0.03 -0.04 7.03 7.12 3gnqG1 ASN 185 HD22 0.06 -0.09 0.07 -0.04 7.74 7.74 3gnqG1 ASP 186 H 0.03 -0.04 -0.28 -0.55 8.40 7.56 3gnqG1 ASP 186 HA 0.05 0.18 0.81 -0.75 4.63 4.92 3gnqG1 ASP 186 HB2 0.12 0.00 0.15 -0.04 2.71 2.94 3gnqG1 ASP 186 HB3 -0.00 -0.03 0.09 -0.04 2.70 2.72 3gnqG1 GLN 187 H 0.02 0.30 -0.21 -0.55 8.47 8.03 3gnqG1 GLN 187 HA -0.08 0.23 0.83 -0.75 4.36 4.59 3gnqG1 GLN 187 HB2 -0.02 0.11 0.14 -0.04 2.15 2.34 3gnqG1 GLN 187 HB3 -0.06 0.01 0.19 -0.04 2.02 2.11 3gnqG1 GLN 187 HG2 -0.10 0.07 0.07 -0.04 2.40 2.41 3gnqG1 GLN 187 HG3 -0.03 -0.17 -0.09 -0.04 2.39 2.05 3gnqG1 GLN 187 HE21 0.07 0.04 0.01 -0.04 6.97 7.05 3gnqG1 GLN 187 HE22 -0.02 0.12 0.04 -0.04 7.69 7.79 3gnqG1 VAL 188 H -0.06 0.27 0.12 -0.55 8.24 8.02 3gnqG1 VAL 188 HA -0.02 0.18 0.83 -0.75 4.13 4.37 3gnqG1 VAL 188 HB -0.00 -0.03 -0.08 -0.04 2.12 1.97 3gnqG1 VAL 188 HG13 0.05 0.06 -0.22 -0.04 0.97 0.82 3gnqG1 VAL 188 HG23 -0.04 0.05 -0.60 -0.04 0.95 0.33 3gnqG1 LEU 189 H -0.03 0.17 0.11 -0.55 8.37 8.07 3gnqG1 LEU 189 HA -0.08 0.05 0.61 -0.75 4.35 4.17 3gnqG1 LEU 189 HB2 -0.03 0.00 0.13 -0.04 1.64 1.70 3gnqG1 LEU 189 HB3 -0.03 0.02 -0.04 -0.04 1.64 1.55 3gnqG1 LEU 189 HG -0.07 -0.00 -0.04 -0.04 1.64 1.48 3gnqG1 LEU 189 HD13 -0.02 0.01 0.00 -0.04 0.93 0.88 3gnqG1 LEU 189 HD23 -0.07 -0.00 -0.01 -0.04 0.89 0.76 3gnqG1 THR 190 H -0.03 0.21 0.05 -0.55 8.28 7.97 3gnqG1 THR 190 HA -0.06 0.05 0.52 -0.75 4.39 4.15 3gnqG1 THR 190 HB -0.07 0.07 0.00 -0.04 4.32 4.29 3gnqG1 THR 190 HG23 -0.02 0.00 -0.04 -0.04 1.22 1.11 3gnqG1 ASP 191 H -0.04 0.04 0.12 -0.55 8.40 7.97 3gnqG1 ASP 191 HA -0.02 0.31 0.37 -0.75 4.63 4.54 3gnqG1 ASP 191 HB2 -0.02 -0.04 0.13 -0.04 2.71 2.75 3gnqG1 ASP 191 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.71 3gnqG1 VAL 192 H 0.01 0.68 0.31 -0.55 8.24 8.69 3gnqG1 VAL 192 HA 0.05 0.01 0.55 -0.75 4.13 3.98 3gnqG1 VAL 192 HB 0.03 0.16 -0.15 -0.04 2.12 2.11 3gnqG1 VAL 192 HG13 0.04 0.03 -0.13 -0.04 0.97 0.88 3gnqG1 VAL 192 HG23 0.07 -0.05 0.13 -0.04 0.95 1.06 3gnqG1 TYR 193 H 0.17 0.08 0.14 -0.55 8.29 8.13 3gnqG1 TYR 193 HA 0.03 -0.00 0.31 -0.75 4.56 4.15 3gnqG1 TYR 193 HB2 0.01 -0.00 0.12 -0.04 3.06 3.15 3gnqG1 TYR 193 HB3 0.01 -0.01 0.09 -0.04 2.98 3.03 3gnqG1 TYR 193 HD2 -0.01 0.01 -0.11 -0.04 7.15 7.00 3gnqG1 TYR 193 HE2 -0.03 0.00 -0.10 -0.04 6.85 6.69 3gnqG1 HIS 194 H -0.54 0.30 0.19 -0.55 8.41 7.81 3gnqG1 HIS 194 HA -0.57 0.05 0.37 -0.75 4.63 3.72 3gnqG1 HIS 194 HB2 -0.17 0.27 -0.17 -0.04 3.26 3.16 3gnqG1 HIS 194 HB3 -0.20 0.05 -0.12 -0.04 3.20 2.90 3gnqG1 HIS 194 HD2 -0.07 0.11 -0.01 -0.04 6.97 6.95 3gnqG1 HIS 194 HE1 -0.09 -0.06 0.05 -0.04 7.75 7.61 3gnqG1 GLU 195 H -0.54 0.17 0.12 -0.55 8.60 7.81 3gnqG1 GLU 195 HA -0.16 0.11 0.36 -0.75 4.29 3.85 3gnqG1 GLU 195 HB2 -0.02 0.02 0.10 -0.04 2.09 2.16 3gnqG1 GLU 195 HB3 -0.09 0.02 0.10 -0.04 1.99 1.98 3gnqG1 GLU 195 HG2 -0.05 -0.11 0.05 -0.04 2.34 2.19 3gnqG1 GLU 195 HG3 -0.02 0.00 -0.10 -0.04 2.34 2.18 3gnqG1 ASP 196 H 0.47 0.09 -0.18 -0.55 8.40 8.22 3gnqG1 ASP 196 HA -0.00 0.16 0.84 -0.75 4.63 4.88 3gnqG1 ASP 196 HB2 0.03 0.08 0.07 -0.04 2.71 2.84 3gnqG1 ASP 196 HB3 0.00 0.03 0.14 -0.04 2.70 2.83 3gnqG1 LEU 197 H -0.03 0.20 0.12 -0.55 8.37 8.11 3gnqG1 LEU 197 HA -0.05 0.16 0.20 -0.75 4.35 3.92 3gnqG1 LEU 197 HB2 -0.02 -0.02 0.12 -0.04 1.64 1.67 3gnqG1 LEU 197 HB3 -0.03 0.05 -0.00 -0.04 1.64 1.62 3gnqG1 LEU 197 HG -0.01 0.02 0.02 -0.04 1.64 1.63 3gnqG1 LEU 197 HD13 -0.01 0.03 -0.08 -0.04 0.93 0.82 3gnqG1 LEU 197 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 3gnqG1 ARG 198 H -0.07 -0.01 -0.20 -0.55 8.46 7.63 3gnqG1 ARG 198 HA -0.06 0.20 0.78 -0.75 4.34 4.51 3gnqG1 ARG 198 HB2 -0.07 -0.09 0.12 -0.04 1.90 1.83 3gnqG1 ARG 198 HB3 -0.06 0.12 0.01 -0.04 1.80 1.84 3gnqG1 ARG 198 HG2 -0.04 0.05 0.05 -0.04 1.67 1.69 3gnqG1 ARG 198 HG3 -0.04 -0.12 -0.07 -0.04 1.67 1.40 3gnqG1 ARG 198 HD2 -0.05 -0.10 0.00 -0.04 3.22 3.04 3gnqG1 ARG 198 HD3 -0.05 0.35 0.05 -0.04 3.22 3.53 3gnqG1 ARG 199 H -0.20 0.00 -0.17 -0.55 8.46 7.54 3gnqG1 ARG 199 HA -0.21 0.15 0.48 -0.75 4.34 4.01 3gnqG1 ARG 199 HB2 -0.80 -0.06 0.10 -0.04 1.90 1.10 3gnqG1 ARG 199 HB3 -0.91 0.12 0.12 -0.04 1.80 1.09 3gnqG1 ARG 199 HG2 -0.19 0.04 -0.01 -0.04 1.67 1.47 3gnqG1 ARG 199 HG3 -0.18 -0.06 -0.01 -0.04 1.67 1.37 3gnqG1 ARG 199 HD2 -0.16 -0.06 0.03 -0.04 3.22 2.99 3gnqG1 ARG 199 HD3 -0.16 0.07 -0.06 -0.04 3.22 3.04 3gnqG1 ALA 200 H -0.15 0.10 -0.58 -0.55 8.40 7.22 3gnqG1 ALA 200 HA -0.05 0.17 0.47 -0.75 4.34 4.18 3gnqG1 ALA 200 HB3 -0.04 0.02 -0.00 -0.04 1.41 1.35 3gnqG1 ARG 201 H -0.08 0.34 -0.60 -0.55 8.46 7.57 3gnqG1 ARG 201 HA -0.03 -0.00 0.64 -0.75 4.34 4.19 3gnqG1 ARG 201 HB2 -0.03 0.12 -0.04 -0.04 1.90 1.91 3gnqG1 ARG 201 HB3 -0.02 -0.07 0.01 -0.04 1.80 1.68 3gnqG1 ARG 201 HG2 -0.05 0.08 0.01 -0.04 1.67 1.68 3gnqG1 ARG 201 HG3 -0.03 -0.02 0.04 -0.04 1.67 1.62 3gnqG1 ARG 201 HD2 -0.02 -0.03 -0.27 -0.04 3.22 2.85 3gnqG1 ARG 201 HD3 -0.02 0.03 -0.04 -0.04 3.22 3.15 3gnqG1 SER 202 H -0.03 0.02 0.04 -0.55 8.46 7.95 3gnqG1 SER 202 HA -0.03 0.12 -0.04 -0.75 4.49 3.78 3gnqG1 SER 202 HB2 -0.07 -0.09 0.13 -0.04 3.95 3.89 3gnqG1 SER 202 HB3 -0.01 -0.02 0.13 -0.04 3.93 3.98 3gnqG1 ALA 203 H -0.06 0.65 0.30 -0.55 8.40 8.75 3gnqG1 ALA 203 HA 0.03 0.13 0.40 -0.75 4.34 4.15 3gnqG1 ALA 203 HB3 -0.09 -0.02 0.09 -0.04 1.41 1.35 3gnqG1 THR 204 H 0.05 0.10 -0.31 -0.55 8.28 7.57 3gnqG1 THR 204 HA 0.14 0.11 0.42 -0.75 4.39 4.31 3gnqG1 THR 204 HB 0.11 0.01 0.09 -0.04 4.32 4.48 3gnqG1 THR 204 HG23 -0.06 -0.01 -0.01 -0.04 1.22 1.10 3gnqG1 HIS 205 H 0.17 0.24 -0.31 -0.55 8.41 7.96 3gnqG1 HIS 205 HA 0.02 0.22 0.89 -0.75 4.63 5.01 3gnqG1 HIS 205 HB2 0.00 -0.02 0.01 -0.04 3.26 3.21 3gnqG1 HIS 205 HB3 0.01 -0.01 0.08 -0.04 3.20 3.24 3gnqG1 HIS 205 HD2 0.00 -0.01 0.02 -0.04 6.97 6.94 3gnqG1 HIS 205 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 3gnqG1 SER 206 H 0.08 0.24 -0.10 -0.55 8.46 8.14 3gnqG1 SER 206 HA 0.04 0.14 0.95 -0.75 4.49 4.87 3gnqG1 SER 206 HB2 0.04 0.07 -0.13 -0.04 3.95 3.89 3gnqG1 SER 206 HB3 0.03 0.18 -0.17 -0.04 3.93 3.92 3gnqG1 GLN 207 H 0.03 0.10 0.14 -0.55 8.47 8.19 3gnqG1 GLN 207 HA 0.04 0.43 0.86 -0.75 4.36 4.93 3gnqG1 GLN 207 HB2 0.03 -0.03 0.08 -0.04 2.15 2.19 3gnqG1 GLN 207 HB3 0.03 -0.02 0.02 -0.04 2.02 2.01 3gnqG1 GLN 207 HG2 0.03 0.04 -0.03 -0.04 2.40 2.40 3gnqG1 GLN 207 HG3 0.02 -0.02 0.07 -0.04 2.39 2.43 3gnqG1 GLN 207 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 3gnqG1 GLN 207 HE22 0.02 0.01 -0.00 -0.04 7.69 7.67 3gnqG1 ILE 208 H 0.04 0.41 0.12 -0.55 8.25 8.26 3gnqG1 ILE 208 HA 0.00 0.21 0.87 -0.75 4.18 4.51 3gnqG1 ILE 208 HB 0.01 -0.09 0.09 -0.04 1.89 1.85 3gnqG1 ILE 208 HG12 -0.00 0.03 -0.32 -0.04 1.49 1.16 3gnqG1 ILE 208 HG13 0.02 0.05 -0.65 -0.04 1.21 0.60 3gnqG1 ILE 208 HG23 -0.04 0.01 -0.24 -0.04 0.93 0.62 3gnqG1 ILE 208 HD13 -0.01 0.04 -0.24 -0.04 0.88 0.63 3gnqG1 PRO 209 HA 0.07 0.28 0.76 -0.51 4.44 5.04 3gnqG1 PRO 209 HB2 -0.08 -0.05 0.02 -0.04 2.28 2.13 3gnqG1 PRO 209 HB3 -0.09 0.05 0.12 -0.04 2.02 2.06 3gnqG1 PRO 209 HG2 -0.05 0.03 0.07 -0.04 2.03 2.04 3gnqG1 PRO 209 HG3 0.01 0.04 0.04 -0.04 2.03 2.07 3gnqG1 PRO 209 HD2 -0.02 0.07 0.22 -0.04 3.68 3.91 3gnqG1 PRO 209 HD3 0.00 0.27 0.02 -0.04 3.65 3.91 3gnqG1 THR 210 H 0.07 0.58 0.34 -0.55 8.28 8.73 3gnqG1 THR 210 HA -0.02 0.04 0.68 -0.75 4.39 4.33 3gnqG1 THR 210 HB -0.03 0.13 -0.26 -0.04 4.32 4.11 3gnqG1 THR 210 HG23 -0.02 0.00 -0.13 -0.04 1.22 1.04 3gnqG1 LYS 211 H -0.01 0.11 0.17 -0.55 8.42 8.14 3gnqG1 LYS 211 HA 0.05 0.09 0.63 -0.75 4.32 4.34 3gnqG1 LYS 211 HB2 -0.00 -0.03 0.13 -0.04 1.87 1.93 3gnqG1 LYS 211 HB3 0.01 0.01 -0.04 -0.04 1.79 1.73 3gnqG1 LYS 211 HG2 0.00 0.07 0.10 -0.04 1.46 1.59 3gnqG1 LYS 211 HG3 -0.02 -0.02 0.08 -0.04 1.46 1.47 3gnqG1 LYS 211 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 3gnqG1 LYS 211 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 3gnqG1 LYS 211 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 3gnqG1 LYS 211 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 3gnqG1 THR 212 H 0.06 0.34 0.31 -0.55 8.28 8.44 3gnqG1 THR 212 HA 0.01 0.14 0.29 -0.75 4.39 4.07 3gnqG1 THR 212 HB 0.01 0.19 0.02 -0.04 4.32 4.49 3gnqG1 THR 212 HG23 0.04 -0.02 -0.16 -0.04 1.22 1.04 3gnqG1 GLY 213 H 0.01 0.20 0.07 -0.55 8.43 8.16 3gnqG1 GLY 213 HA2 0.01 0.20 0.58 -0.51 4.01 4.29 3gnqG1 GLY 213 HA3 0.01 0.11 0.31 -0.51 4.01 3.92 3gnqG1 ALA 214 H 0.01 0.09 -0.46 -0.55 8.40 7.50 3gnqG1 ALA 214 HA 0.01 0.05 0.00 -0.75 4.34 3.65 3gnqG1 ALA 214 HB3 0.00 0.02 -0.16 -0.04 1.41 1.24 3gnqG1 ALA 215 H 0.00 0.12 -0.28 -0.55 8.40 7.70 3gnqG1 ALA 215 HA -0.01 0.11 0.28 -0.75 4.34 3.97 3gnqG1 ALA 215 HB3 0.00 0.01 -0.34 -0.04 1.41 1.04 3gnqG1 ALA 216 H 0.01 0.05 -0.15 -0.55 8.40 7.76 3gnqG1 ALA 216 HA 0.00 0.16 0.49 -0.75 4.34 4.23 3gnqG1 ALA 216 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 3gnqG1 ALA 217 H 0.00 0.30 -0.41 -0.55 8.40 7.74 3gnqG1 ALA 217 HA 0.00 0.08 0.37 -0.75 4.34 4.04 3gnqG1 ALA 217 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 3gnqG1 VAL 218 H -0.00 0.46 -0.34 -0.55 8.24 7.81 3gnqG1 VAL 218 HA -0.01 0.00 0.50 -0.75 4.13 3.87 3gnqG1 VAL 218 HB -0.02 0.26 0.07 -0.04 2.12 2.40 3gnqG1 VAL 218 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.78 3gnqG1 VAL 218 HG23 -0.02 0.05 -0.01 -0.04 0.95 0.93 3gnqG1 GLY 219 H -0.01 0.31 -0.44 -0.55 8.43 7.74 3gnqG1 GLY 219 HA2 -0.02 0.12 0.22 -0.51 4.01 3.82 3gnqG1 GLY 219 HA3 -0.01 -0.00 0.18 -0.51 4.01 3.67 3gnqG1 LEU 220 H -0.00 0.29 -0.57 -0.55 8.37 7.54 3gnqG1 LEU 220 HA -0.01 0.17 0.74 -0.75 4.35 4.50 3gnqG1 LEU 220 HB2 -0.00 0.08 0.06 -0.04 1.64 1.73 3gnqG1 LEU 220 HB3 -0.00 0.00 0.01 -0.04 1.64 1.60 3gnqG1 LEU 220 HG -0.00 -0.02 -0.10 -0.04 1.64 1.48 3gnqG1 LEU 220 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.83 3gnqG1 LEU 220 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 3gnqG1 VAL 221 H -0.01 0.15 -0.08 -0.55 8.24 7.76 3gnqG1 VAL 221 HA -0.01 0.16 0.66 -0.75 4.13 4.19 3gnqG1 VAL 221 HB -0.00 -0.04 0.00 -0.04 2.12 2.03 3gnqG1 VAL 221 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 3gnqG1 VAL 221 HG23 -0.01 0.00 0.05 -0.04 0.95 0.96 3gnqG1 LEU 222 H -0.01 0.47 -0.19 -0.55 8.37 8.09 3gnqG1 LEU 222 HA -0.02 0.21 0.76 -0.75 4.35 4.55 3gnqG1 LEU 222 HB2 -0.03 0.08 0.11 -0.04 1.64 1.76 3gnqG1 LEU 222 HB3 -0.03 -0.07 0.03 -0.04 1.64 1.54 3gnqG1 LEU 222 HG -0.02 -0.05 -0.36 -0.04 1.64 1.17 3gnqG1 LEU 222 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 3gnqG1 LEU 222 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.84 3gnqG1 PRO 223 HA -0.01 0.32 0.27 -0.51 4.44 4.51 3gnqG1 PRO 223 HB2 -0.01 -0.01 0.00 -0.04 2.28 2.22 3gnqG1 PRO 223 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 3gnqG1 PRO 223 HG2 -0.01 0.02 0.03 -0.04 2.03 2.02 3gnqG1 PRO 223 HG3 -0.01 0.14 -0.02 -0.04 2.03 2.10 3gnqG1 PRO 223 HD2 -0.02 0.06 0.08 -0.04 3.68 3.76 3gnqG1 PRO 223 HD3 -0.01 0.34 -0.42 -0.04 3.65 3.51 3gnqG1 GLU 224 H -0.02 0.09 -0.42 -0.55 8.60 7.69 3gnqG1 GLU 224 HA -0.02 0.10 0.45 -0.75 4.29 4.07 3gnqG1 GLU 224 HB2 -0.03 0.04 0.10 -0.04 2.09 2.16 3gnqG1 GLU 224 HB3 -0.02 -0.02 0.05 -0.04 1.99 1.96 3gnqG1 GLU 224 HG2 -0.04 0.04 -0.25 -0.04 2.34 2.05 3gnqG1 GLU 224 HG3 -0.04 0.02 -0.09 -0.04 2.34 2.19 3gnqG1 LEU 225 H -0.03 0.57 -0.27 -0.55 8.37 8.10 3gnqG1 LEU 225 HA -0.03 0.25 0.79 -0.75 4.35 4.60 3gnqG1 LEU 225 HB2 -0.03 0.11 -0.04 -0.04 1.64 1.64 3gnqG1 LEU 225 HB3 -0.04 -0.13 0.04 -0.04 1.64 1.47 3gnqG1 LEU 225 HG -0.05 -0.05 -0.27 -0.04 1.64 1.23 3gnqG1 LEU 225 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.69 3gnqG1 LEU 225 HD23 -0.08 0.02 -0.08 -0.04 0.89 0.70 3gnqG1 ASN 226 H -0.02 0.42 -0.18 -0.55 8.53 8.21 3gnqG1 ASN 226 HA -0.01 -0.13 0.33 -0.75 4.76 4.20 3gnqG1 ASN 226 HB2 -0.01 0.22 0.24 -0.04 2.88 3.29 3gnqG1 ASN 226 HB3 -0.01 0.02 0.17 -0.04 2.79 2.92 3gnqG1 ASN 226 HD21 -0.00 -0.07 -0.09 -0.04 7.03 6.83 3gnqG1 ASN 226 HD22 -0.00 0.02 -0.24 -0.04 7.74 7.48 3gnqG1 GLY 227 H -0.00 0.07 0.26 -0.55 8.43 8.21 3gnqG1 GLY 227 HA2 0.00 -0.05 0.38 -0.51 4.01 3.83 3gnqG1 GLY 227 HA3 -0.00 0.09 0.50 -0.51 4.01 4.08 3gnqG1 LYS 228 H -0.01 0.51 -0.09 -0.55 8.42 8.28 3gnqG1 LYS 228 HA -0.00 0.18 0.92 -0.75 4.32 4.67 3gnqG1 LYS 228 HB2 -0.03 0.07 0.02 -0.04 1.87 1.89 3gnqG1 LYS 228 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.70 3gnqG1 LYS 228 HG2 -0.01 -0.00 -0.03 -0.04 1.46 1.38 3gnqG1 LYS 228 HG3 -0.01 0.08 -0.34 -0.04 1.46 1.15 3gnqG1 LYS 228 HD2 -0.03 -0.06 0.06 -0.04 1.69 1.61 3gnqG1 LYS 228 HD3 -0.03 0.19 0.08 -0.04 1.68 1.88 3gnqG1 LYS 228 HE2 -0.01 -0.07 0.02 -0.04 2.99 2.88 3gnqG1 LYS 228 HE3 -0.02 0.06 0.02 -0.04 2.99 3.01 3gnqG1 LEU 229 H -0.01 0.08 0.05 -0.55 8.37 7.95 3gnqG1 LEU 229 HA 0.01 0.36 1.02 -0.75 4.35 4.98 3gnqG1 LEU 229 HB2 -0.01 0.04 -0.02 -0.04 1.64 1.60 3gnqG1 LEU 229 HB3 -0.00 -0.07 -0.10 -0.04 1.64 1.42 3gnqG1 LEU 229 HG -0.03 0.03 -0.19 -0.04 1.64 1.41 3gnqG1 LEU 229 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 3gnqG1 LEU 229 HD23 -0.02 0.03 -0.17 -0.04 0.89 0.68 3gnqG1 ASP 230 H 0.02 0.64 0.38 -0.55 8.40 8.89 3gnqG1 ASP 230 HA 0.02 0.01 0.66 -0.75 4.63 4.57 3gnqG1 ASP 230 HB2 0.02 0.08 -0.11 -0.04 2.71 2.66 3gnqG1 ASP 230 HB3 0.03 0.03 0.05 -0.04 2.70 2.77 3gnqG1 GLY 231 H 0.04 0.26 0.28 -0.55 8.43 8.46 3gnqG1 GLY 231 HA2 -0.01 0.12 0.41 -0.51 4.01 4.01 3gnqG1 GLY 231 HA3 -0.04 0.04 0.76 -0.51 4.01 4.26 3gnqG1 TYR 232 H -0.26 0.68 0.44 -0.55 8.29 8.60 3gnqG1 TYR 232 HA 0.00 -0.10 0.55 -0.75 4.56 4.26 3gnqG1 TYR 232 HB2 -0.00 0.05 0.25 -0.04 3.06 3.31 3gnqG1 TYR 232 HB3 -0.00 0.10 0.09 -0.04 2.98 3.13 3gnqG1 TYR 232 HD2 -0.00 0.11 -0.18 -0.04 7.15 7.03 3gnqG1 TYR 232 HE2 -0.00 0.01 -0.10 -0.04 6.85 6.71 3gnqG1 ALA 233 H 0.22 0.70 0.38 -0.55 8.40 9.15 3gnqG1 ALA 233 HA 0.04 0.16 1.13 -0.75 4.34 4.92 3gnqG1 ALA 233 HB3 0.05 -0.01 0.01 -0.04 1.41 1.42 3gnqG1 ILE 234 H 0.08 0.80 0.40 -0.55 8.25 8.98 3gnqG1 ILE 234 HA 0.09 0.11 0.55 -0.75 4.18 4.18 3gnqG1 ILE 234 HB 0.06 -0.03 0.09 -0.04 1.89 1.97 3gnqG1 ILE 234 HG12 0.19 0.05 0.01 -0.04 1.49 1.70 3gnqG1 ILE 234 HG13 0.22 -0.07 -0.45 -0.04 1.21 0.86 3gnqG1 ILE 234 HG23 0.06 0.01 -0.19 -0.04 0.93 0.77 3gnqG1 ILE 234 HD13 0.15 0.00 -0.09 -0.04 0.88 0.90 3gnqG1 ARG 235 H 0.05 0.60 0.12 -0.55 8.46 8.67 3gnqG1 ARG 235 HA 0.09 0.23 0.72 -0.75 4.34 4.63 3gnqG1 ARG 235 HB2 0.04 0.02 0.18 -0.04 1.90 2.09 3gnqG1 ARG 235 HB3 0.08 0.05 0.05 -0.04 1.80 1.93 3gnqG1 ARG 235 HG2 0.01 -0.06 -0.05 -0.04 1.67 1.52 3gnqG1 ARG 235 HG3 -0.01 -0.04 -0.02 -0.04 1.67 1.56 3gnqG1 ARG 235 HD2 0.04 0.01 -0.02 -0.04 3.22 3.20 3gnqG1 ARG 235 HD3 0.05 0.08 -0.08 -0.04 3.22 3.22 3gnqG1 VAL 236 H 0.06 0.53 0.32 -0.55 8.24 8.60 3gnqG1 VAL 236 HA 0.06 0.33 0.97 -0.75 4.13 4.73 3gnqG1 VAL 236 HB 0.02 0.05 0.02 -0.04 2.12 2.17 3gnqG1 VAL 236 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.71 3gnqG1 VAL 236 HG23 -0.00 -0.02 -0.24 -0.04 0.95 0.65 3gnqG1 PRO 237 HA 0.31 0.14 0.58 -0.51 4.44 4.97 3gnqG1 PRO 237 HB2 0.03 -0.07 0.23 -0.04 2.28 2.43 3gnqG1 PRO 237 HB3 0.12 0.06 0.20 -0.04 2.02 2.36 3gnqG1 PRO 237 HG2 0.01 0.00 -0.14 -0.04 2.03 1.86 3gnqG1 PRO 237 HG3 0.08 0.10 -0.25 -0.04 2.03 1.92 3gnqG1 PRO 237 HD2 0.03 0.01 0.06 -0.04 3.68 3.74 3gnqG1 PRO 237 HD3 0.05 0.27 0.06 -0.04 3.65 3.99 3gnqG1 THR 238 H -0.29 0.52 0.11 -0.55 8.28 8.06 3gnqG1 THR 238 HA -0.20 0.18 0.84 -0.75 4.39 4.45 3gnqG1 THR 238 HB -0.16 -0.01 0.10 -0.04 4.32 4.21 3gnqG1 THR 238 HG23 -0.06 -0.00 -0.14 -0.04 1.22 0.98 3gnqG1 ILE 239 H -0.24 0.17 0.17 -0.55 8.25 7.80 3gnqG1 ILE 239 HA -0.54 0.13 0.49 -0.75 4.18 3.51 3gnqG1 ILE 239 HB -0.04 0.03 0.09 -0.04 1.89 1.94 3gnqG1 ILE 239 HG12 -0.01 -0.05 0.01 -0.04 1.49 1.40 3gnqG1 ILE 239 HG13 0.16 0.03 0.08 -0.04 1.21 1.44 3gnqG1 ILE 239 HG23 -0.11 0.00 -0.05 -0.04 0.93 0.74 3gnqG1 ILE 239 HD13 0.04 0.00 -0.03 -0.04 0.88 0.85 3gnqG1 ASN 240 H -0.18 0.18 -0.01 -0.55 8.53 7.97 3gnqG1 ASN 240 HA -0.11 0.09 0.53 -0.75 4.76 4.52 3gnqG1 ASN 240 HB2 -0.11 0.08 -0.31 -0.04 2.88 2.49 3gnqG1 ASN 240 HB3 -0.11 0.05 -0.04 -0.04 2.79 2.65 3gnqG1 ASN 240 HD21 0.24 -0.15 0.05 -0.04 7.03 7.12 3gnqG1 ASN 240 HD22 -0.07 0.13 -0.01 -0.04 7.74 7.75 3gnqG1 VAL 241 H -0.10 -0.06 0.16 -0.55 8.24 7.70 3gnqG1 VAL 241 HA -0.10 -0.02 0.56 -0.75 4.13 3.83 3gnqG1 VAL 241 HB -0.03 0.15 0.09 -0.04 2.12 2.29 3gnqG1 VAL 241 HG13 0.08 0.09 -0.13 -0.04 0.97 0.97 3gnqG1 VAL 241 HG23 0.00 -0.02 -0.30 -0.04 0.95 0.59 3gnqG1 SER 242 H -0.22 0.49 0.38 -0.55 8.46 8.57 3gnqG1 SER 242 HA -0.20 0.27 0.96 -0.75 4.49 4.77 3gnqG1 SER 242 HB2 -1.82 -0.00 -0.00 -0.04 3.95 2.08 3gnqG1 SER 242 HB3 -0.58 0.09 0.03 -0.04 3.93 3.42 3gnqG1 ILE 243 H -0.09 0.66 0.36 -0.55 8.25 8.63 3gnqG1 ILE 243 HA -0.08 0.25 1.08 -0.75 4.18 4.67 3gnqG1 ILE 243 HB -0.63 -0.03 -0.10 -0.04 1.89 1.09 3gnqG1 ILE 243 HG12 -0.50 0.06 -0.20 -0.04 1.49 0.81 3gnqG1 ILE 243 HG13 -1.06 0.04 -0.22 -0.04 1.21 -0.07 3gnqG1 ILE 243 HG23 -0.23 0.01 -0.03 -0.04 0.93 0.64 3gnqG1 ILE 243 HD13 -1.26 -0.01 -0.13 -0.04 0.88 -0.57 3gnqG1 VAL 244 H -0.04 0.84 0.35 -0.55 8.24 8.84 3gnqG1 VAL 244 HA 0.01 0.09 0.99 -0.75 4.13 4.45 3gnqG1 VAL 244 HB -0.07 0.07 0.12 -0.04 2.12 2.19 3gnqG1 VAL 244 HG13 -0.05 0.00 -0.28 -0.04 0.97 0.60 3gnqG1 VAL 244 HG23 -0.09 -0.02 -0.12 -0.04 0.95 0.68 3gnqG1 ASP 245 H -0.09 0.70 0.36 -0.55 8.40 8.82 3gnqG1 ASP 245 HA -0.13 0.16 0.95 -0.75 4.63 4.86 3gnqG1 ASP 245 HB2 -0.16 -0.04 0.00 -0.04 2.71 2.48 3gnqG1 ASP 245 HB3 -0.12 0.10 0.22 -0.04 2.70 2.86 3gnqG1 LEU 246 H -0.05 0.64 0.30 -0.55 8.37 8.71 3gnqG1 LEU 246 HA -0.01 0.19 1.01 -0.75 4.35 4.79 3gnqG1 LEU 246 HB2 0.03 -0.07 -0.20 -0.04 1.64 1.36 3gnqG1 LEU 246 HB3 0.07 0.08 0.09 -0.04 1.64 1.84 3gnqG1 LEU 246 HG 0.29 0.03 -0.45 -0.04 1.64 1.47 3gnqG1 LEU 246 HD13 0.08 0.00 -0.20 -0.04 0.93 0.77 3gnqG1 LEU 246 HD23 0.19 -0.01 -0.20 -0.04 0.89 0.83 3gnqG1 SER 247 H -0.01 0.55 0.38 -0.55 8.46 8.83 3gnqG1 SER 247 HA -0.15 0.41 1.19 -0.75 4.49 5.19 3gnqG1 SER 247 HB2 -0.03 -0.02 0.18 -0.04 3.95 4.05 3gnqG1 SER 247 HB3 -0.06 -0.00 0.05 -0.04 3.93 3.88 3gnqG1 PHE 248 H -0.40 0.57 0.39 -0.55 8.34 8.35 3gnqG1 PHE 248 HA -0.01 0.07 0.62 -0.75 4.62 4.55 3gnqG1 PHE 248 HB2 -0.01 0.18 0.10 -0.04 3.15 3.38 3gnqG1 PHE 248 HB3 -0.01 -0.03 -0.03 -0.04 3.06 2.95 3gnqG1 PHE 248 HD2 -0.00 0.01 -0.56 -0.04 7.28 6.68 3gnqG1 PHE 248 HE2 0.00 0.01 -0.19 -0.04 7.38 7.16 3gnqG1 PHE 248 HZ 0.00 -0.02 -0.16 -0.04 7.32 7.10 3gnqG1 ILE 249 H 0.21 0.62 0.37 -0.55 8.25 8.90 3gnqG1 ILE 249 HA 0.08 0.14 0.78 -0.75 4.18 4.42 3gnqG1 ILE 249 HB 0.08 -0.18 0.26 -0.04 1.89 2.01 3gnqG1 ILE 249 HG12 0.04 -0.00 -0.08 -0.04 1.49 1.40 3gnqG1 ILE 249 HG13 0.06 0.01 0.01 -0.04 1.21 1.26 3gnqG1 ILE 249 HG23 0.05 0.03 -0.08 -0.04 0.93 0.88 3gnqG1 ILE 249 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 3gnqG1 ALA 250 H 0.12 0.64 0.35 -0.55 8.40 8.96 3gnqG1 ALA 250 HA 0.20 0.20 0.77 -0.75 4.34 4.76 3gnqG1 ALA 250 HB3 0.18 -0.00 0.10 -0.04 1.41 1.65 3gnqG1 LYS 251 H 0.05 0.70 0.24 -0.55 8.42 8.85 3gnqG1 LYS 251 HA 0.03 -0.01 0.39 -0.75 4.32 3.97 3gnqG1 LYS 251 HB2 0.01 0.25 0.21 -0.04 1.87 2.30 3gnqG1 LYS 251 HB3 0.01 -0.06 0.08 -0.04 1.79 1.78 3gnqG1 LYS 251 HG2 0.00 -0.05 -0.04 -0.04 1.46 1.34 3gnqG1 LYS 251 HG3 0.00 -0.04 -0.26 -0.04 1.46 1.13 3gnqG1 LYS 251 HD2 -0.02 -0.09 -0.10 -0.04 1.69 1.44 3gnqG1 LYS 251 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 3gnqG1 LYS 251 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.82 3gnqG1 LYS 251 HE3 -0.02 0.11 -0.29 -0.04 2.99 2.76 3gnqG1 ARG 252 H 0.04 0.18 -0.25 -0.55 8.46 7.88 3gnqG1 ARG 252 HA 0.02 0.08 0.58 -0.75 4.34 4.27 3gnqG1 ARG 252 HB2 0.01 -0.12 0.16 -0.04 1.90 1.92 3gnqG1 ARG 252 HB3 0.01 0.05 -0.09 -0.04 1.80 1.74 3gnqG1 ARG 252 HG2 0.02 0.10 -0.00 -0.04 1.67 1.75 3gnqG1 ARG 252 HG3 0.03 0.12 -0.28 -0.04 1.67 1.50 3gnqG1 ARG 252 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 3gnqG1 ARG 252 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 3gnqG1 ASP 253 H 0.02 0.08 0.13 -0.55 8.40 8.07 3gnqG1 ASP 253 HA 0.02 0.13 0.54 -0.75 4.63 4.57 3gnqG1 ASP 253 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 3gnqG1 ASP 253 HB3 0.01 0.00 0.10 -0.04 2.70 2.77 3gnqG1 THR 254 H 0.02 0.33 0.25 -0.55 8.28 8.33 3gnqG1 THR 254 HA 0.02 0.09 0.47 -0.75 4.39 4.21 3gnqG1 THR 254 HB 0.04 0.21 -0.16 -0.04 4.32 4.36 3gnqG1 THR 254 HG23 0.04 0.02 -0.18 -0.04 1.22 1.06 3gnqG1 THR 255 H 0.03 0.22 0.17 -0.55 8.28 8.14 3gnqG1 THR 255 HA 0.01 0.27 0.90 -0.75 4.39 4.81 3gnqG1 THR 255 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 3gnqG1 THR 255 HG23 0.01 0.04 -0.20 -0.04 1.22 1.04 3gnqG1 ALA 256 H 0.02 0.26 0.15 -0.55 8.40 8.27 3gnqG1 ALA 256 HA 0.05 0.11 0.43 -0.75 4.34 4.17 3gnqG1 ALA 256 HB3 0.03 0.04 0.07 -0.04 1.41 1.50 3gnqG1 ALA 257 H 0.03 0.12 -0.11 -0.55 8.40 7.90 3gnqG1 ALA 257 HA 0.06 0.10 0.37 -0.75 4.34 4.11 3gnqG1 ALA 257 HB3 0.03 0.02 0.06 -0.04 1.41 1.47 3gnqG1 GLU 258 H 0.03 0.02 -0.27 -0.55 8.60 7.84 3gnqG1 GLU 258 HA 0.02 0.06 0.37 -0.75 4.29 3.99 3gnqG1 GLU 258 HB2 0.02 -0.03 0.09 -0.04 2.09 2.13 3gnqG1 GLU 258 HB3 0.03 -0.05 0.15 -0.04 1.99 2.07 3gnqG1 GLU 258 HG2 0.02 0.02 -0.13 -0.04 2.34 2.20 3gnqG1 GLU 258 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 3gnqG1 VAL 259 H 0.05 0.64 -0.02 -0.55 8.24 8.36 3gnqG1 VAL 259 HA 0.04 0.05 0.34 -0.75 4.13 3.80 3gnqG1 VAL 259 HB 0.09 0.02 0.13 -0.04 2.12 2.32 3gnqG1 VAL 259 HG13 0.11 -0.00 -0.14 -0.04 0.97 0.89 3gnqG1 VAL 259 HG23 0.06 0.06 -0.10 -0.04 0.95 0.93 3gnqG1 ASN 260 H 0.11 0.69 -0.07 -0.55 8.53 8.71 3gnqG1 ASN 260 HA 0.22 -0.01 0.42 -0.75 4.76 4.64 3gnqG1 ASN 260 HB2 0.15 0.16 0.17 -0.04 2.88 3.32 3gnqG1 ASN 260 HB3 0.30 -0.06 0.02 -0.04 2.79 3.01 3gnqG1 ASN 260 HD21 0.10 0.21 0.06 -0.04 7.03 7.36 3gnqG1 ASN 260 HD22 0.13 -0.06 -0.05 -0.04 7.74 7.72 3gnqG1 ALA 261 H 0.06 0.54 -0.07 -0.55 8.40 8.38 3gnqG1 ALA 261 HA -0.02 -0.03 0.40 -0.75 4.34 3.94 3gnqG1 ALA 261 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 3gnqG1 ILE 262 H -0.01 0.65 -0.16 -0.55 8.25 8.17 3gnqG1 ILE 262 HA -0.04 0.00 0.40 -0.75 4.18 3.78 3gnqG1 ILE 262 HB -0.03 0.15 0.13 -0.04 1.89 2.09 3gnqG1 ILE 262 HG12 -0.02 -0.02 0.00 -0.04 1.49 1.41 3gnqG1 ILE 262 HG13 -0.01 -0.00 0.04 -0.04 1.21 1.19 3gnqG1 ILE 262 HG23 -0.05 -0.01 -0.28 -0.04 0.93 0.55 3gnqG1 ILE 262 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 3gnqG1 MET 263 H -0.13 0.45 -0.21 -0.55 8.47 8.04 3gnqG1 MET 263 HA -0.15 0.04 0.45 -0.75 4.52 4.10 3gnqG1 MET 263 HB2 -0.61 0.09 0.12 -0.04 2.15 1.70 3gnqG1 MET 263 HB3 -0.58 -0.05 -0.02 -0.04 2.03 1.33 3gnqG1 MET 263 HG2 -0.30 0.03 -0.02 -0.04 2.63 2.30 3gnqG1 MET 263 HG3 -1.03 -0.05 -0.03 -0.04 2.56 1.41 3gnqG1 MET 263 HE3 -0.08 0.01 -0.07 -0.04 2.10 1.91 3gnqG1 LYS 264 H -0.11 0.61 -0.03 -0.55 8.42 8.34 3gnqG1 LYS 264 HA -0.50 -0.01 0.48 -0.75 4.32 3.53 3gnqG1 LYS 264 HB2 -0.91 0.00 0.08 -0.04 1.87 1.00 3gnqG1 LYS 264 HB3 -0.28 0.11 0.14 -0.04 1.79 1.73 3gnqG1 LYS 264 HG2 -0.28 0.03 -0.18 -0.04 1.46 0.99 3gnqG1 LYS 264 HG3 -0.69 -0.05 0.02 -0.04 1.46 0.70 3gnqG1 LYS 264 HD2 -0.47 -0.03 -0.04 -0.04 1.69 1.11 3gnqG1 LYS 264 HD3 -0.19 0.01 -0.03 -0.04 1.68 1.43 3gnqG1 LYS 264 HE2 -0.11 0.02 -0.04 -0.04 2.99 2.83 3gnqG1 LYS 264 HE3 -0.19 -0.01 -0.03 -0.04 2.99 2.71 3gnqG1 GLU 265 H -0.12 0.60 -0.12 -0.55 8.60 8.42 3gnqG1 GLU 265 HA -0.07 0.01 0.42 -0.75 4.29 3.90 3gnqG1 GLU 265 HB2 -0.06 -0.00 0.11 -0.04 2.09 2.11 3gnqG1 GLU 265 HB3 -0.06 0.19 0.19 -0.04 1.99 2.27 3gnqG1 GLU 265 HG2 -0.04 -0.02 -0.21 -0.04 2.34 2.03 3gnqG1 GLU 265 HG3 -0.04 -0.03 -0.00 -0.04 2.34 2.23 3gnqG1 ALA 266 H -0.07 0.52 -0.12 -0.55 8.40 8.19 3gnqG1 ALA 266 HA -0.03 -0.08 0.39 -0.75 4.34 3.86 3gnqG1 ALA 266 HB3 -0.04 0.02 0.11 -0.04 1.41 1.45 3gnqG1 SER 267 H -0.02 0.69 -0.20 -0.55 8.46 8.38 3gnqG1 SER 267 HA 0.05 0.07 0.40 -0.75 4.49 4.25 3gnqG1 SER 267 HB2 0.13 -0.06 -0.07 -0.04 3.95 3.91 3gnqG1 SER 267 HB3 0.14 0.02 -0.08 -0.04 3.93 3.96 3gnqG1 GLU 268 H -0.04 0.59 -0.09 -0.55 8.60 8.51 3gnqG1 GLU 268 HA 0.00 0.02 0.66 -0.75 4.29 4.22 3gnqG1 GLU 268 HB2 -0.05 0.11 0.18 -0.04 2.09 2.30 3gnqG1 GLU 268 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.95 3gnqG1 GLU 268 HG2 -0.05 -0.02 0.03 -0.04 2.34 2.27 3gnqG1 GLU 268 HG3 -0.05 -0.07 0.01 -0.04 2.34 2.19 3gnqG1 GLY 269 H -0.01 0.18 -0.39 -0.55 8.43 7.66 3gnqG1 GLY 269 HA2 -0.01 0.09 0.43 -0.51 4.01 4.01 3gnqG1 GLY 269 HA3 -0.01 -0.10 0.39 -0.51 4.01 3.78 3gnqG1 ALA 270 H -0.01 0.09 0.17 -0.55 8.40 8.11 3gnqG1 ALA 270 HA 0.00 0.13 0.47 -0.75 4.34 4.19 3gnqG1 ALA 270 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.48 3gnqG1 LEU 271 H 0.00 0.24 -0.14 -0.55 8.37 7.93 3gnqG1 LEU 271 HA 0.01 0.23 0.83 -0.75 4.35 4.67 3gnqG1 LEU 271 HB2 0.01 0.13 0.02 -0.04 1.64 1.75 3gnqG1 LEU 271 HB3 0.02 -0.14 0.11 -0.04 1.64 1.60 3gnqG1 LEU 271 HG -0.01 -0.07 -0.14 -0.04 1.64 1.39 3gnqG1 LEU 271 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 3gnqG1 LEU 271 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 3gnqG1 LYS 272 H 0.02 0.22 -0.39 -0.55 8.42 7.71 3gnqG1 LYS 272 HA 0.04 0.17 0.60 -0.75 4.32 4.37 3gnqG1 LYS 272 HB2 0.02 0.29 -0.02 -0.04 1.87 2.12 3gnqG1 LYS 272 HB3 0.02 -0.07 -0.02 -0.04 1.79 1.68 3gnqG1 LYS 272 HG2 0.03 -0.11 -0.01 -0.04 1.46 1.33 3gnqG1 LYS 272 HG3 0.04 -0.03 0.16 -0.04 1.46 1.58 3gnqG1 LYS 272 HD2 0.01 0.07 0.18 -0.04 1.69 1.92 3gnqG1 LYS 272 HD3 0.01 0.05 0.08 -0.04 1.68 1.78 3gnqG1 LYS 272 HE2 0.01 -0.02 0.07 -0.04 2.99 3.01 3gnqG1 LYS 272 HE3 0.02 -0.06 0.03 -0.04 2.99 2.94 3gnqG1 GLY 273 H 0.05 0.15 0.17 -0.55 8.43 8.26 3gnqG1 GLY 273 HA2 0.05 -0.05 0.30 -0.51 4.01 3.80 3gnqG1 GLY 273 HA3 0.04 0.11 0.37 -0.51 4.01 4.02 3gnqG1 ILE 274 H 0.05 0.43 -0.37 -0.55 8.25 7.81 3gnqG1 ILE 274 HA 0.05 0.03 0.64 -0.75 4.18 4.15 3gnqG1 ILE 274 HB 0.04 0.18 0.03 -0.04 1.89 2.10 3gnqG1 ILE 274 HG12 0.07 0.09 -0.03 -0.04 1.49 1.58 3gnqG1 ILE 274 HG13 0.06 -0.11 0.11 -0.04 1.21 1.23 3gnqG1 ILE 274 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.79 3gnqG1 ILE 274 HD13 0.10 0.12 -0.20 -0.04 0.88 0.85 3gnqG1 LEU 275 H 0.06 0.63 0.24 -0.55 8.37 8.75 3gnqG1 LEU 275 HA 0.09 0.29 1.03 -0.75 4.35 5.01 3gnqG1 LEU 275 HB2 0.05 -0.02 -0.07 -0.04 1.64 1.56 3gnqG1 LEU 275 HB3 0.05 0.05 0.02 -0.04 1.64 1.72 3gnqG1 LEU 275 HG 0.11 0.02 -0.34 -0.04 1.64 1.39 3gnqG1 LEU 275 HD13 0.11 -0.02 -0.16 -0.04 0.93 0.82 3gnqG1 LEU 275 HD23 0.01 0.01 -0.22 -0.04 0.89 0.65 3gnqG1 GLY 276 H 0.14 0.58 0.45 -0.55 8.43 9.06 3gnqG1 GLY 276 HA2 0.16 0.15 0.75 -0.51 4.01 4.55 3gnqG1 GLY 276 HA3 0.17 -0.01 0.34 -0.51 4.01 4.01 3gnqG1 TYR 277 H 0.26 0.22 0.21 -0.55 8.29 8.42 3gnqG1 TYR 277 HA 0.25 0.19 0.87 -0.75 4.56 5.12 3gnqG1 TYR 277 HB2 0.11 0.07 -0.03 -0.04 3.06 3.17 3gnqG1 TYR 277 HB3 0.11 -0.01 0.09 -0.04 2.98 3.13 3gnqG1 TYR 277 HD2 0.13 0.02 -0.18 -0.04 7.15 7.08 3gnqG1 TYR 277 HE2 0.13 0.04 -0.04 -0.04 6.85 6.93 3gnqG1 ASN 278 H -0.29 0.31 0.21 -0.55 8.53 8.22 3gnqG1 ASN 278 HA 0.08 0.13 0.92 -0.75 4.76 5.13 3gnqG1 ASN 278 HB2 0.24 0.06 -0.10 -0.04 2.88 3.05 3gnqG1 ASN 278 HB3 0.09 0.08 0.13 -0.04 2.79 3.05 3gnqG1 ASN 278 HD21 0.16 0.37 -0.08 -0.04 7.03 7.44 3gnqG1 ASN 278 HD22 0.10 -0.18 -0.11 -0.04 7.74 7.51 3gnqG1 GLU 279 H 0.05 0.14 0.18 -0.55 8.60 8.42 3gnqG1 GLU 279 HA -0.02 0.09 0.87 -0.75 4.29 4.47 3gnqG1 GLU 279 HB2 0.09 0.02 -0.01 -0.04 2.09 2.16 3gnqG1 GLU 279 HB3 0.07 0.04 0.06 -0.04 1.99 2.12 3gnqG1 GLU 279 HG2 0.14 0.00 -0.05 -0.04 2.34 2.39 3gnqG1 GLU 279 HG3 0.26 -0.04 -0.17 -0.04 2.34 2.35 3gnqG1 ALA 280 H 0.05 -0.05 0.13 -0.55 8.40 7.99 3gnqG1 ALA 280 HA 0.02 0.18 0.54 -0.75 4.34 4.32 3gnqG1 ALA 280 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 3gnqG1 PRO 281 HA 0.04 0.14 0.56 -0.51 4.44 4.67 3gnqG1 PRO 281 HB2 0.01 0.02 0.18 -0.04 2.28 2.45 3gnqG1 PRO 281 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 3gnqG1 PRO 281 HG2 -0.01 0.02 0.10 -0.04 2.03 2.11 3gnqG1 PRO 281 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 3gnqG1 PRO 281 HD2 -0.02 0.08 -0.00 -0.04 3.68 3.71 3gnqG1 PRO 281 HD3 0.00 0.10 0.21 -0.04 3.65 3.92 3gnqG1 LEU 282 H 0.05 0.38 -0.15 -0.55 8.37 8.11 3gnqG1 LEU 282 HA -0.12 0.13 0.56 -0.75 4.35 4.17 3gnqG1 LEU 282 HB2 -0.09 0.01 -0.08 -0.04 1.64 1.44 3gnqG1 LEU 282 HB3 -0.51 -0.01 0.04 -0.04 1.64 1.12 3gnqG1 LEU 282 HG -0.08 -0.11 -0.29 -0.04 1.64 1.13 3gnqG1 LEU 282 HD13 -0.32 0.02 -0.07 -0.04 0.93 0.52 3gnqG1 LEU 282 HD23 -0.17 0.03 -0.13 -0.04 0.89 0.58 3gnqG1 VAL 283 H -0.24 0.13 0.14 -0.55 8.24 7.72 3gnqG1 VAL 283 HA -0.09 0.26 0.75 -0.75 4.13 4.30 3gnqG1 VAL 283 HB -0.05 -0.08 0.12 -0.04 2.12 2.07 3gnqG1 VAL 283 HG13 -0.01 0.05 -0.16 -0.04 0.97 0.80 3gnqG1 VAL 283 HG23 -0.12 -0.04 -0.09 -0.04 0.95 0.66 3gnqG1 SER 284 H -0.19 0.21 0.08 -0.55 8.46 8.02 3gnqG1 SER 284 HA -0.94 0.07 0.06 -0.75 4.49 2.92 3gnqG1 SER 284 HB2 0.06 0.04 -0.07 -0.04 3.95 3.94 3gnqG1 SER 284 HB3 0.16 0.03 0.05 -0.04 3.93 4.13 3gnqG1 ILE 285 H -0.15 0.09 -0.16 -0.55 8.25 7.48 3gnqG1 ILE 285 HA -0.10 0.07 0.35 -0.75 4.18 3.74 3gnqG1 ILE 285 HB -0.10 -0.04 0.09 -0.04 1.89 1.80 3gnqG1 ILE 285 HG12 -0.09 -0.03 0.07 -0.04 1.49 1.39 3gnqG1 ILE 285 HG13 -0.08 0.02 0.03 -0.04 1.21 1.14 3gnqG1 ILE 285 HG23 -0.13 0.00 -0.20 -0.04 0.93 0.57 3gnqG1 ILE 285 HD13 -0.10 0.02 0.05 -0.04 0.88 0.81 3gnqG1 ASP 286 H -0.31 0.34 -0.27 -0.55 8.40 7.61 3gnqG1 ASP 286 HA -0.28 0.10 0.45 -0.75 4.63 4.15 3gnqG1 ASP 286 HB2 -0.80 0.11 0.08 -0.04 2.71 2.06 3gnqG1 ASP 286 HB3 -0.58 0.02 0.06 -0.04 2.70 2.16 3gnqG1 PHE 287 H -0.20 0.40 -0.40 -0.55 8.34 7.59 3gnqG1 PHE 287 HA -0.08 0.22 0.74 -0.75 4.62 4.75 3gnqG1 PHE 287 HB2 -0.20 0.03 -0.04 -0.04 3.15 2.90 3gnqG1 PHE 287 HB3 -0.02 -0.07 0.04 -0.04 3.06 2.96 3gnqG1 PHE 287 HD2 -0.55 0.04 -0.15 -0.04 7.28 6.57 3gnqG1 PHE 287 HE2 -0.68 -0.02 -0.28 -0.04 7.38 6.37 3gnqG1 PHE 287 HZ -0.20 -0.01 -0.15 -0.04 7.32 6.91 3gnqG1 ASN 288 H -0.05 0.44 -0.30 -0.55 8.53 8.07 3gnqG1 ASN 288 HA 0.08 -0.16 0.54 -0.75 4.76 4.47 3gnqG1 ASN 288 HB2 -0.05 -0.04 0.13 -0.04 2.88 2.87 3gnqG1 ASN 288 HB3 -0.05 0.14 0.08 -0.04 2.79 2.92 3gnqG1 ASN 288 HD21 -0.15 0.14 -0.09 -0.04 7.03 6.89 3gnqG1 ASN 288 HD22 -0.07 0.05 -0.10 -0.04 7.74 7.57 3gnqG1 HIS 289 H 0.16 -0.04 0.14 -0.55 8.41 8.13 3gnqG1 HIS 289 HA -0.55 -0.06 0.25 -0.75 4.63 3.51 3gnqG1 HIS 289 HB2 -0.17 -0.05 -0.42 -0.04 3.26 2.59 3gnqG1 HIS 289 HB3 -0.17 0.14 0.09 -0.04 3.20 3.23 3gnqG1 HIS 289 HD2 -0.19 0.01 0.05 -0.04 6.97 6.80 3gnqG1 HIS 289 HE1 -1.22 -0.01 -0.04 -0.04 7.75 6.44 3gnqG1 ASN 290 H 0.18 0.26 -0.51 -0.55 8.53 7.91 3gnqG1 ASN 290 HA 0.20 0.21 0.73 -0.75 4.76 5.14 3gnqG1 ASN 290 HB2 0.16 0.10 -0.02 -0.04 2.88 3.07 3gnqG1 ASN 290 HB3 0.24 0.06 0.11 -0.04 2.79 3.16 3gnqG1 ASN 290 HD21 0.21 -0.04 -0.05 -0.04 7.03 7.10 3gnqG1 ASN 290 HD22 0.19 0.06 -0.02 -0.04 7.74 7.93 3gnqG1 PRO 291 HA 0.14 -0.00 0.12 -0.51 4.44 4.18 3gnqG1 PRO 291 HB2 -0.02 0.05 0.00 -0.04 2.28 2.27 3gnqG1 PRO 291 HB3 0.05 0.04 0.00 -0.04 2.02 2.08 3gnqG1 PRO 291 HG2 0.10 0.03 -0.09 -0.04 2.03 2.03 3gnqG1 PRO 291 HG3 0.15 0.09 0.03 -0.04 2.03 2.25 3gnqG1 PRO 291 HD2 0.17 0.01 0.12 -0.04 3.68 3.94 3gnqG1 PRO 291 HD3 0.23 0.31 0.27 -0.04 3.65 4.42 3gnqG1 ALA 292 H 0.15 -0.01 -0.38 -0.55 8.40 7.62 3gnqG1 ALA 292 HA 0.09 0.14 0.33 -0.75 4.34 4.14 3gnqG1 ALA 292 HB3 0.14 0.02 -0.16 -0.04 1.41 1.37 3gnqG1 SER 293 H 0.07 0.42 0.25 -0.55 8.46 8.66 3gnqG1 SER 293 HA 0.10 -0.05 0.64 -0.75 4.49 4.43 3gnqG1 SER 293 HB2 0.04 -0.02 0.08 -0.04 3.95 4.00 3gnqG1 SER 293 HB3 0.05 0.18 0.19 -0.04 3.93 4.30 3gnqG1 SER 294 H 0.09 0.46 0.17 -0.55 8.46 8.64 3gnqG1 SER 294 HA 0.09 0.13 0.56 -0.75 4.49 4.52 3gnqG1 SER 294 HB2 0.01 0.11 -0.08 -0.04 3.95 3.95 3gnqG1 SER 294 HB3 0.06 -0.02 0.04 -0.04 3.93 3.97 3gnqG1 THR 295 H 0.12 0.55 0.12 -0.55 8.28 8.53 3gnqG1 THR 295 HA 0.16 0.09 0.98 -0.75 4.39 4.87 3gnqG1 THR 295 HB 0.04 -0.07 0.12 -0.04 4.32 4.37 3gnqG1 THR 295 HG23 0.22 0.00 -0.33 -0.04 1.22 1.08 3gnqG1 PHE 296 H 0.27 0.47 0.10 -0.55 8.34 8.62 3gnqG1 PHE 296 HA -0.03 0.11 0.59 -0.75 4.62 4.53 3gnqG1 PHE 296 HB2 0.04 0.04 0.07 -0.04 3.15 3.26 3gnqG1 PHE 296 HB3 0.08 0.10 0.17 -0.04 3.06 3.36 3gnqG1 PHE 296 HD2 -0.08 -0.04 -0.11 -0.04 7.28 7.00 3gnqG1 PHE 296 HE2 0.02 -0.05 -0.05 -0.04 7.38 7.26 3gnqG1 PHE 296 HZ 0.03 -0.02 -0.08 -0.04 7.32 7.21 3gnqG1 ASP 297 H -0.89 0.54 0.32 -0.55 8.40 7.83 3gnqG1 ASP 297 HA -0.24 0.18 0.96 -0.75 4.63 4.78 3gnqG1 ASP 297 HB2 -0.12 0.04 -0.03 -0.04 2.71 2.57 3gnqG1 ASP 297 HB3 -0.37 -0.03 0.16 -0.04 2.70 2.42 3gnqG1 ALA 298 H -0.42 0.59 0.28 -0.55 8.40 8.31 3gnqG1 ALA 298 HA -0.15 0.03 0.36 -0.75 4.34 3.83 3gnqG1 ALA 298 HB3 -0.08 0.01 0.11 -0.04 1.41 1.41 3gnqG1 THR 299 H -0.12 0.14 -0.22 -0.55 8.28 7.53 3gnqG1 THR 299 HA -0.02 0.07 0.26 -0.75 4.39 3.95 3gnqG1 THR 299 HB 0.00 0.02 0.02 -0.04 4.32 4.33 3gnqG1 THR 299 HG23 0.00 0.00 -0.06 -0.04 1.22 1.12 3gnqG1 LEU 300 H -0.17 0.26 -0.36 -0.55 8.37 7.55 3gnqG1 LEU 300 HA -0.07 0.15 0.56 -0.75 4.35 4.24 3gnqG1 LEU 300 HB2 -0.23 0.02 0.04 -0.04 1.64 1.44 3gnqG1 LEU 300 HB3 -0.14 -0.03 0.04 -0.04 1.64 1.47 3gnqG1 LEU 300 HG -0.09 -0.06 -0.06 -0.04 1.64 1.39 3gnqG1 LEU 300 HD13 -0.24 -0.01 -0.07 -0.04 0.93 0.57 3gnqG1 LEU 300 HD23 -0.01 0.02 -0.18 -0.04 0.89 0.68 3gnqG1 THR 301 H -0.09 0.30 -0.16 -0.55 8.28 7.77 3gnqG1 THR 301 HA -0.04 0.11 0.38 -0.75 4.39 4.08 3gnqG1 THR 301 HB 0.06 -0.02 0.13 -0.04 4.32 4.45 3gnqG1 THR 301 HG23 0.10 -0.02 -0.01 -0.04 1.22 1.25 3gnqG1 LYS 302 H -0.04 0.62 0.44 -0.55 8.42 8.89 3gnqG1 LYS 302 HA -0.02 0.09 0.70 -0.75 4.32 4.34 3gnqG1 LYS 302 HB2 -0.05 0.05 0.09 -0.04 1.87 1.92 3gnqG1 LYS 302 HB3 -0.05 -0.07 0.01 -0.04 1.79 1.64 3gnqG1 LYS 302 HG2 -0.03 -0.07 0.04 -0.04 1.46 1.36 3gnqG1 LYS 302 HG3 -0.02 0.02 0.19 -0.04 1.46 1.60 3gnqG1 LYS 302 HD2 -0.03 0.24 -0.16 -0.04 1.69 1.69 3gnqG1 LYS 302 HD3 -0.04 -0.05 -0.04 -0.04 1.68 1.51 3gnqG1 LYS 302 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3gnqG1 LYS 302 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.87 3gnqG1 VAL 303 H -0.02 0.24 0.18 -0.55 8.24 8.09 3gnqG1 VAL 303 HA -0.07 0.32 0.81 -0.75 4.13 4.44 3gnqG1 VAL 303 HB -0.05 0.15 -0.04 -0.04 2.12 2.14 3gnqG1 VAL 303 HG13 -0.01 0.02 -0.41 -0.04 0.97 0.52 3gnqG1 VAL 303 HG23 -0.01 -0.04 -0.16 -0.04 0.95 0.70 3gnqG1 SER 304 H -0.05 0.68 0.11 -0.55 8.46 8.65 3gnqG1 SER 304 HA -0.02 0.12 0.89 -0.75 4.49 4.73 3gnqG1 SER 304 HB2 -0.02 0.03 -0.03 -0.04 3.95 3.88 3gnqG1 SER 304 HB3 -0.03 0.00 0.16 -0.04 3.93 4.02 3gnqG1 GLY 305 H -0.01 0.19 0.05 -0.55 8.43 8.12 3gnqG1 GLY 305 HA2 -0.00 0.04 0.39 -0.51 4.01 3.93 3gnqG1 GLY 305 HA3 -0.00 0.04 0.65 -0.51 4.01 4.18 3gnqG1 ARG 306 H -0.00 0.15 0.26 -0.55 8.46 8.32 3gnqG1 ARG 306 HA 0.01 0.25 0.69 -0.75 4.34 4.53 3gnqG1 ARG 306 HB2 0.01 -0.03 0.12 -0.04 1.90 1.95 3gnqG1 ARG 306 HB3 0.03 0.05 0.12 -0.04 1.80 1.96 3gnqG1 ARG 306 HG2 0.01 -0.11 -0.03 -0.04 1.67 1.49 3gnqG1 ARG 306 HG3 0.01 0.02 -0.01 -0.04 1.67 1.65 3gnqG1 ARG 306 HD2 0.03 0.18 -0.16 -0.04 3.22 3.22 3gnqG1 ARG 306 HD3 0.02 -0.12 -0.32 -0.04 3.22 2.75 3gnqG1 LEU 307 H -0.03 0.25 -0.03 -0.55 8.37 8.01 3gnqG1 LEU 307 HA -0.08 0.27 0.76 -0.75 4.35 4.55 3gnqG1 LEU 307 HB2 -0.03 -0.02 0.11 -0.04 1.64 1.66 3gnqG1 LEU 307 HB3 -0.05 -0.04 0.16 -0.04 1.64 1.66 3gnqG1 LEU 307 HG -0.09 -0.02 -0.21 -0.04 1.64 1.29 3gnqG1 LEU 307 HD13 -0.06 0.04 -0.05 -0.04 0.93 0.82 3gnqG1 LEU 307 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 3gnqG1 VAL 308 H -0.36 0.63 0.41 -0.55 8.24 8.36 3gnqG1 VAL 308 HA -0.21 0.18 1.08 -0.75 4.13 4.43 3gnqG1 VAL 308 HB -1.40 0.01 0.11 -0.04 2.12 0.80 3gnqG1 VAL 308 HG13 -0.29 -0.01 -0.24 -0.04 0.97 0.39 3gnqG1 VAL 308 HG23 -0.11 0.01 -0.23 -0.04 0.95 0.57 3gnqG1 LYS 309 H -0.15 0.75 0.38 -0.55 8.42 8.85 3gnqG1 LYS 309 HA -0.16 0.40 1.11 -0.75 4.32 4.91 3gnqG1 LYS 309 HB2 -0.10 -0.05 0.02 -0.04 1.87 1.70 3gnqG1 LYS 309 HB3 -0.09 -0.03 0.17 -0.04 1.79 1.80 3gnqG1 LYS 309 HG2 -0.09 -0.01 -0.27 -0.04 1.46 1.05 3gnqG1 LYS 309 HG3 -0.09 0.01 -0.11 -0.04 1.46 1.22 3gnqG1 LYS 309 HD2 -0.07 0.01 -0.05 -0.04 1.69 1.54 3gnqG1 LYS 309 HD3 -0.08 -0.02 -0.10 -0.04 1.68 1.44 3gnqG1 LYS 309 HE2 -0.07 -0.00 -0.07 -0.04 2.99 2.81 3gnqG1 LYS 309 HE3 -0.05 -0.01 -0.07 -0.04 2.99 2.82 3gnqG1 VAL 310 H -0.05 0.68 0.34 -0.55 8.24 8.66 3gnqG1 VAL 310 HA 0.00 0.10 0.87 -0.75 4.13 4.35 3gnqG1 VAL 310 HB 0.31 0.02 -0.09 -0.04 2.12 2.31 3gnqG1 VAL 310 HG13 0.20 -0.00 -0.20 -0.04 0.97 0.93 3gnqG1 VAL 310 HG23 0.16 0.01 -0.08 -0.04 0.95 1.00 3gnqG1 SER 311 H -0.22 0.22 0.20 -0.55 8.46 8.11 3gnqG1 SER 311 HA -0.17 0.36 1.15 -0.75 4.49 5.08 3gnqG1 SER 311 HB2 -0.34 -0.02 0.05 -0.04 3.95 3.60 3gnqG1 SER 311 HB3 -0.46 0.00 -0.02 -0.04 3.93 3.42 3gnqG1 SER 312 H -0.24 0.61 0.36 -0.55 8.46 8.64 3gnqG1 SER 312 HA -0.21 0.20 0.80 -0.75 4.49 4.52 3gnqG1 SER 312 HB2 0.07 0.03 -0.25 -0.04 3.95 3.76 3gnqG1 SER 312 HB3 -0.03 -0.01 -0.05 -0.04 3.93 3.80 3gnqG1 TRP 313 H -0.03 0.65 0.24 -0.55 7.97 8.28 3gnqG1 TRP 313 HA -0.08 0.17 0.91 -0.75 4.62 4.87 3gnqG1 TRP 313 HB2 -0.76 0.02 0.05 -0.04 3.23 2.50 3gnqG1 TRP 313 HB3 -0.48 -0.01 -0.01 -0.04 3.23 2.69 3gnqG1 TRP 313 HD1 -0.71 0.12 -0.08 -0.04 7.22 6.51 3gnqG1 TRP 313 HE1 -0.12 0.02 -0.13 -0.04 10.20 9.92 3gnqG1 TRP 313 HE3 -0.14 0.13 -0.12 -0.04 7.59 7.42 3gnqG1 TRP 313 HZ2 0.01 0.09 -0.10 -0.04 7.44 7.39 3gnqG1 TRP 313 HZ3 -0.05 0.00 -0.13 -0.04 7.13 6.91 3gnqG1 TRP 313 HH2 -0.01 -0.01 -0.05 -0.04 7.19 7.08 3gnqG1 TYR 314 H 0.21 0.66 0.33 -0.55 8.29 8.95 3gnqG1 TYR 314 HA 0.12 0.18 0.46 -0.75 4.56 4.57 3gnqG1 TYR 314 HB2 0.09 0.05 -0.18 -0.04 3.06 2.97 3gnqG1 TYR 314 HB3 0.07 0.23 -0.19 -0.04 2.98 3.04 3gnqG1 TYR 314 HD2 0.03 0.03 -0.32 -0.04 7.15 6.86 3gnqG1 TYR 314 HE2 0.02 -0.08 -0.45 -0.04 6.85 6.30 3gnqG1 ASP 315 H 0.23 0.44 0.09 -0.55 8.40 8.61 3gnqG1 ASP 315 HA 0.07 -0.02 0.84 -0.75 4.63 4.77 3gnqG1 ASP 315 HB2 0.22 0.37 0.28 -0.04 2.71 3.54 3gnqG1 ASP 315 HB3 0.29 0.05 0.33 -0.04 2.70 3.33 3gnqG1 ASN 316 H -0.16 0.26 0.15 -0.55 8.53 8.24 3gnqG1 ASN 316 HA 0.25 0.08 0.20 -0.75 4.76 4.54 3gnqG1 ASN 316 HB2 0.10 0.01 0.00 -0.04 2.88 2.95 3gnqG1 ASN 316 HB3 -0.27 0.03 0.03 -0.04 2.79 2.54 3gnqG1 ASN 316 HD21 0.00 0.12 -0.02 -0.04 7.03 7.09 3gnqG1 ASN 316 HD22 0.09 0.02 -0.18 -0.04 7.74 7.63 3gnqG1 GLU 317 H 0.18 -0.06 -0.43 -0.55 8.60 7.75 3gnqG1 GLU 317 HA 0.19 0.17 0.82 -0.75 4.29 4.72 3gnqG1 GLU 317 HB2 0.37 -0.05 0.05 -0.04 2.09 2.42 3gnqG1 GLU 317 HB3 0.33 0.12 -0.03 -0.04 1.99 2.37 3gnqG1 GLU 317 HG2 0.15 -0.01 -0.06 -0.04 2.34 2.37 3gnqG1 GLU 317 HG3 0.13 -0.09 -0.05 -0.04 2.34 2.29 3gnqG1 TRP 318 H 0.37 0.03 0.01 -0.55 7.97 7.83 3gnqG1 TRP 318 HA -0.04 0.18 0.39 -0.75 4.62 4.40 3gnqG1 TRP 318 HB2 -0.03 -0.12 0.04 -0.04 3.23 3.07 3gnqG1 TRP 318 HB3 0.00 0.09 -0.05 -0.04 3.23 3.23 3gnqG1 TRP 318 HD1 -0.14 -0.04 -0.80 -0.04 7.22 6.20 3gnqG1 TRP 318 HE1 -0.30 0.10 -0.06 -0.04 10.20 9.89 3gnqG1 TRP 318 HE3 -0.30 -0.11 -0.10 -0.04 7.59 7.04 3gnqG1 TRP 318 HZ2 -0.11 0.07 -0.05 -0.04 7.44 7.31 3gnqG1 TRP 318 HZ3 -0.11 -0.06 0.01 -0.04 7.13 6.93 3gnqG1 TRP 318 HH2 0.04 -0.00 -0.39 -0.04 7.19 6.80 3gnqG1 GLY 319 H 0.25 0.28 0.12 -0.55 8.43 8.54 3gnqG1 GLY 319 HA2 0.00 0.30 0.45 -0.51 4.01 4.25 3gnqG1 GLY 319 HA3 0.14 0.18 0.27 -0.51 4.01 4.09 3gnqG1 PHE 320 H 0.28 0.15 -0.29 -0.55 8.34 7.94 3gnqG1 PHE 320 HA -0.01 0.07 0.18 -0.75 4.62 4.11 3gnqG1 PHE 320 HB2 0.09 -0.05 0.03 -0.04 3.15 3.18 3gnqG1 PHE 320 HB3 0.06 0.11 -0.06 -0.04 3.06 3.12 3gnqG1 PHE 320 HD2 0.03 0.01 -0.29 -0.04 7.28 6.99 3gnqG1 PHE 320 HE2 0.01 0.01 -0.45 -0.04 7.38 6.92 3gnqG1 PHE 320 HZ 0.01 0.04 -0.36 -0.04 7.32 6.97 3gnqG1 SER 321 H 0.07 0.25 -0.54 -0.55 8.46 7.70 3gnqG1 SER 321 HA -0.05 -0.02 0.42 -0.75 4.49 4.09 3gnqG1 SER 321 HB2 -0.23 0.10 0.03 -0.04 3.95 3.81 3gnqG1 SER 321 HB3 -0.15 -0.04 -0.33 -0.04 3.93 3.37 3gnqG1 ASN 322 H -0.32 0.49 -0.26 -0.55 8.53 7.89 3gnqG1 ASN 322 HA -0.35 0.03 0.64 -0.75 4.76 4.33 3gnqG1 ASN 322 HB2 -0.34 0.21 0.27 -0.04 2.88 2.99 3gnqG1 ASN 322 HB3 -0.24 -0.02 0.03 -0.04 2.79 2.52 3gnqG1 ASN 322 HD21 -2.05 -0.07 -0.02 -0.04 7.03 4.86 3gnqG1 ASN 322 HD22 -1.24 0.31 0.00 -0.04 7.74 6.77 3gnqG1 ARG 323 H -0.23 0.67 -0.02 -0.55 8.46 8.32 3gnqG1 ARG 323 HA -0.32 0.04 0.51 -0.75 4.34 3.81 3gnqG1 ARG 323 HB2 -0.38 0.10 0.06 -0.04 1.90 1.65 3gnqG1 ARG 323 HB3 -0.26 -0.11 0.00 -0.04 1.80 1.39 3gnqG1 ARG 323 HG2 -0.10 0.18 -0.07 -0.04 1.67 1.63 3gnqG1 ARG 323 HG3 -0.08 -0.07 -0.03 -0.04 1.67 1.45 3gnqG1 ARG 323 HD2 0.00 0.07 -0.00 -0.04 3.22 3.24 3gnqG1 ARG 323 HD3 -0.11 -0.12 0.01 -0.04 3.22 2.96 3gnqG1 MET 324 H -0.34 0.34 -0.48 -0.55 8.47 7.45 3gnqG1 MET 324 HA -0.29 -0.01 0.31 -0.75 4.52 3.78 3gnqG1 MET 324 HB2 -0.21 0.24 0.08 -0.04 2.15 2.23 3gnqG1 MET 324 HB3 -0.17 -0.06 -0.07 -0.04 2.03 1.68 3gnqG1 MET 324 HG2 -0.45 0.23 0.02 -0.04 2.63 2.38 3gnqG1 MET 324 HG3 -0.06 -0.05 -0.03 -0.04 2.56 2.38 3gnqG1 MET 324 HE3 -0.05 0.00 -0.11 -0.04 2.10 1.91 3gnqG1 LEU 325 H -0.33 0.37 -0.29 -0.55 8.37 7.57 3gnqG1 LEU 325 HA -0.39 0.04 0.51 -0.75 4.35 3.76 3gnqG1 LEU 325 HB2 -0.64 0.15 0.10 -0.04 1.64 1.22 3gnqG1 LEU 325 HB3 -1.21 -0.02 -0.03 -0.04 1.64 0.34 3gnqG1 LEU 325 HG -0.28 0.03 0.04 -0.04 1.64 1.38 3gnqG1 LEU 325 HD13 -0.10 0.04 -0.03 -0.04 0.93 0.80 3gnqG1 LEU 325 HD23 -0.32 -0.01 -0.12 -0.04 0.89 0.40 3gnqG1 ASP 326 H -0.38 0.45 -0.10 -0.55 8.40 7.82 3gnqG1 ASP 326 HA -0.28 0.04 0.36 -0.75 4.63 4.00 3gnqG1 ASP 326 HB2 -0.75 0.05 0.11 -0.04 2.71 2.08 3gnqG1 ASP 326 HB3 -1.84 -0.06 0.02 -0.04 2.70 0.78 3gnqG1 THR 327 H -0.31 0.40 -0.44 -0.55 8.28 7.37 3gnqG1 THR 327 HA 0.07 0.07 0.70 -0.75 4.39 4.48 3gnqG1 THR 327 HB -0.14 0.08 0.02 -0.04 4.32 4.24 3gnqG1 THR 327 HG23 -0.01 -0.02 -0.23 -0.04 1.22 0.93 3gnqG1 ALA 328 H -0.19 0.47 -0.15 -0.55 8.40 7.99 3gnqG1 ALA 328 HA -0.09 -0.02 0.34 -0.75 4.34 3.82 3gnqG1 ALA 328 HB3 -0.18 0.03 0.06 -0.04 1.41 1.29 3gnqG1 ILE 329 H -0.10 0.36 -0.41 -0.55 8.25 7.55 3gnqG1 ILE 329 HA -0.02 0.09 0.51 -0.75 4.18 4.01 3gnqG1 ILE 329 HB 0.03 0.06 0.09 -0.04 1.89 2.03 3gnqG1 ILE 329 HG12 -0.03 0.14 -0.04 -0.04 1.49 1.52 3gnqG1 ILE 329 HG13 0.12 -0.02 -0.02 -0.04 1.21 1.25 3gnqG1 ILE 329 HG23 0.06 0.01 -0.10 -0.04 0.93 0.86 3gnqG1 ILE 329 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.75 3gnqG1 ALA 330 H 0.11 0.28 -0.08 -0.55 8.40 8.17 3gnqG1 ALA 330 HA 0.10 0.04 0.14 -0.75 4.34 3.86 3gnqG1 ALA 330 HB3 0.26 0.02 0.09 -0.04 1.41 1.74 3gnqG1 LEU 331 H 0.03 0.27 -0.82 -0.55 8.37 7.29 3gnqG1 LEU 331 HA 0.04 0.04 0.61 -0.75 4.35 4.29 3gnqG1 LEU 331 HB2 0.01 0.00 -0.07 -0.04 1.64 1.54 3gnqG1 LEU 331 HB3 -0.01 0.06 -0.03 -0.04 1.64 1.61 3gnqG1 LEU 331 HG 0.02 0.10 -0.11 -0.04 1.64 1.61 3gnqG1 LEU 331 HD13 0.05 -0.04 -0.08 -0.04 0.93 0.82 3gnqG1 LEU 331 HD23 -0.02 -0.03 -0.17 -0.04 0.89 0.63 3gnqG1 ALA 332 H -0.01 0.48 0.07 -0.55 8.40 8.39 3gnqG1 ALA 332 HA -0.01 0.07 0.63 -0.75 4.34 4.27 3gnqG1 ALA 332 HB3 -0.03 -0.01 0.15 -0.04 1.41 1.48 3gnqG1 ASN 333 H 0.01 0.51 -0.14 -0.55 8.53 8.36 3gnqG1 ASN 333 HA 0.00 0.14 0.61 -0.75 4.76 4.76 3gnqG1 ASN 333 HB2 0.03 -0.02 -0.11 -0.04 2.88 2.74 3gnqG1 ASN 333 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 3gnqG1 ASN 333 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 3gnqG1 ASN 333 HD22 0.03 -0.04 -0.04 -0.04 7.74 7.65 3gnqG1 ALA 334 H 0.01 0.25 -0.91 -0.55 8.40 7.20 3gnqG1 ALA 334 HA 0.01 0.09 0.24 -0.75 4.34 3.93 3gnqG1 ALA 334 HB3 0.02 -0.01 -0.25 -0.04 1.41 1.13 3gnqG1 LYS 335 H -0.01 0.23 0.04 -0.55 8.42 8.12 3gnqG1 LYS 335 HA -0.02 0.06 0.23 -0.75 4.32 3.83 3gnqG1 LYS 335 HB2 -0.03 0.04 -0.03 -0.04 1.87 1.81 3gnqG1 LYS 335 HB3 -0.03 0.05 0.15 -0.04 1.79 1.92 3gnqG1 LYS 335 HG2 -0.04 0.10 0.11 -0.04 1.46 1.59 3gnqG1 LYS 335 HG3 -0.06 -0.15 0.14 -0.04 1.46 1.36 3gnqG1 LYS 335 HD2 -0.05 -0.02 0.05 -0.04 1.69 1.62 3gnqG1 LYS 335 HD3 -0.04 0.06 0.05 -0.04 1.68 1.71 3gnqG1 LYS 335 HE2 -0.05 0.03 0.02 -0.04 2.99 2.95 3gnqG1 LYS 335 HE3 -0.06 0.08 0.04 -0.04 2.99 3.01