============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. PHE 10 1.000 48.942 -21.118 -23.348 -99.200 -91.000 PHE 18 1.000 50.736 -25.433 -38.445 -99.200 -91.000 PHE 26 1.000 50.757 -14.379 -46.592 -99.200 -91.000 TYR 27 0.840 56.089 -13.815 -48.006 -99.200 -91.000 PHE 46 1.000 62.391 -23.164 -38.602 -99.200 -91.000 TRP 53 1.040 66.472 -17.989 -29.681 -99.200 -91.000 TRP6 53 1.020 66.260 -15.636 -29.646 -99.200 -91.000 TYR 56 0.840 74.795 -15.042 -32.367 -99.200 -91.000 TYR 58 0.840 67.100 -17.365 -23.687 -99.200 -91.000 PHE 68 1.000 70.661 1.014 -26.988 -99.200 -91.000 PHE 69 1.000 75.345 -5.378 -26.117 -99.200 -91.000 TRP 74 1.040 71.967 -17.522 -19.415 -99.200 -91.000 TRP6 74 1.020 70.052 -16.122 -19.271 -99.200 -91.000 TYR 88 0.840 60.893 -27.053 -15.652 -99.200 -91.000 TYR 90 0.840 67.486 -26.039 -21.910 -99.200 -91.000 HIS 92 0.900 62.062 -16.519 -21.731 -99.200 -91.000 PHE 95 1.000 56.100 -17.844 -26.940 -99.200 -91.000 PHE 99 1.000 56.754 -14.546 -30.470 -99.200 -91.000 PHE 117 1.000 70.524 -21.168 -49.974 -99.200 -91.000 PHE 123 1.000 68.585 -8.864 -44.402 -99.200 -91.000 TRP 127 1.040 67.018 -7.031 -39.937 -99.200 -91.000 TRP6 127 1.020 65.321 -8.359 -38.958 -99.200 -91.000 TYR 132 0.840 63.797 -11.208 -33.292 -99.200 -91.000 HIS 137 0.900 68.549 -6.724 -23.690 -99.200 -91.000 TRP 139 1.040 58.623 -8.672 -26.093 -99.200 -91.000 TRP6 139 1.020 58.599 -9.819 -28.176 -99.200 -91.000 HIS 147 0.900 62.968 4.928 -22.598 -99.200 -91.000 PHE 152 1.000 50.337 -9.981 -23.980 -99.200 -91.000 HIS 159 0.900 53.739 -8.854 -36.798 -99.200 -91.000 TYR 171 0.840 65.382 2.515 -52.259 -99.200 -91.000 PHE 179 1.000 57.446 -8.475 -71.573 -99.200 -91.000 PHE 184 1.000 50.247 -10.686 -55.287 -99.200 -91.000 HIS 187 0.900 46.329 -23.213 -60.350 -99.200 -91.000 PHE 192 1.000 41.606 -20.388 -46.741 -99.200 -91.000 TYR 199 0.840 42.541 -17.267 -37.130 -99.200 -91.000 TRP 202 1.040 49.501 -13.511 -34.855 -99.200 -91.000 TRP6 202 1.020 50.116 -12.835 -37.043 -99.200 -91.000 PHE 203 1.000 43.756 -17.944 -32.414 -99.200 -91.000 PHE 205 1.000 53.749 -13.493 -32.944 -99.200 -91.000 PHE 221 1.000 42.469 -18.938 -28.455 -99.200 -91.000 TRP 235 1.040 41.878 -5.870 -47.497 -99.200 -91.000 TRP6 235 1.020 44.127 -5.496 -46.946 -99.200 -91.000 PHE 237 1.000 32.129 -0.952 -45.363 -99.200 -91.000 TRP 240 1.040 31.069 -5.493 -51.942 -99.200 -91.000 TRP6 240 1.020 30.051 -7.206 -50.670 -99.200 -91.000 TYR 268 0.840 50.045 -4.826 -22.738 -99.200 -91.000 TRP 287 1.040 46.169 4.943 -47.008 -99.200 -91.000 TRP6 287 1.020 48.341 4.989 -46.048 -99.200 -91.000 PHE 304 1.000 58.526 -7.586 -46.511 -99.200 -91.000 HIS 307 0.900 53.353 -9.102 -41.489 -99.200 -91.000 PHE 320 1.000 40.670 1.551 -28.812 -99.200 -91.000 PHE 330 1.000 47.196 4.149 -20.906 -99.200 -91.000 HIS 337 0.900 54.952 8.910 -20.815 -99.200 -91.000 TRP 352 1.040 68.610 -1.467 -33.965 -99.200 -91.000 TRP6 352 1.020 69.661 -0.464 -32.135 -99.200 -91.000 PHE 358 1.000 72.317 1.168 -46.979 -99.200 -91.000 TYR 361 0.840 68.285 -6.326 -47.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7gA1 ALA 3 HA -0.01 -0.10 0.15 -0.75 4.34 3.63 1u7gA1 ALA 3 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.36 1u7gA1 VAL 4 H -0.04 0.15 0.10 -0.55 8.24 7.90 1u7gA1 VAL 4 HA -0.05 0.18 0.87 -0.75 4.13 4.38 1u7gA1 VAL 4 HB -0.03 -0.05 0.05 -0.04 2.12 2.05 1u7gA1 VAL 4 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.83 1u7gA1 VAL 4 HG23 -0.00 0.00 -0.12 -0.04 0.95 0.79 1u7gA1 ALA 5 H -0.19 0.12 0.06 -0.55 8.40 7.84 1u7gA1 ALA 5 HA -0.25 0.18 0.28 -0.75 4.34 3.80 1u7gA1 ALA 5 HB3 -0.84 -0.01 -0.09 -0.04 1.41 0.43 1u7gA1 ASP 6 H -0.13 0.79 0.37 -0.55 8.40 8.88 1u7gA1 ASP 6 HA -0.06 0.12 0.97 -0.75 4.63 4.91 1u7gA1 ASP 6 HB2 -0.05 0.14 0.18 -0.04 2.71 2.93 1u7gA1 ASP 6 HB3 -0.06 0.05 0.34 -0.04 2.70 3.00 1u7gA1 LYS 7 H -0.02 0.24 0.17 -0.55 8.42 8.26 1u7gA1 LYS 7 HA 0.01 0.10 0.43 -0.75 4.32 4.10 1u7gA1 LYS 7 HB2 0.01 -0.01 0.14 -0.04 1.87 1.97 1u7gA1 LYS 7 HB3 0.02 0.04 0.04 -0.04 1.79 1.86 1u7gA1 LYS 7 HG2 0.06 0.01 0.01 -0.04 1.46 1.51 1u7gA1 LYS 7 HG3 0.02 0.06 0.07 -0.04 1.46 1.56 1u7gA1 LYS 7 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 1u7gA1 LYS 7 HD3 0.05 0.03 0.02 -0.04 1.68 1.74 1u7gA1 LYS 7 HE2 0.01 0.00 0.04 -0.04 2.99 3.01 1u7gA1 LYS 7 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96 1u7gA1 ALA 8 H -0.01 0.10 -0.12 -0.55 8.40 7.82 1u7gA1 ALA 8 HA 0.02 0.12 0.51 -0.75 4.34 4.23 1u7gA1 ALA 8 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1u7gA1 ASP 9 H -0.01 0.12 -0.19 -0.55 8.40 7.77 1u7gA1 ASP 9 HA 0.10 -0.05 0.52 -0.75 4.63 4.45 1u7gA1 ASP 9 HB2 -0.03 0.24 0.20 -0.04 2.71 3.08 1u7gA1 ASP 9 HB3 0.01 0.16 0.03 -0.04 2.70 2.86 1u7gA1 ASN 10 H -0.01 0.53 0.03 -0.55 8.53 8.54 1u7gA1 ASN 10 HA 0.02 0.01 0.46 -0.75 4.76 4.50 1u7gA1 ASN 10 HB2 0.04 0.05 0.18 -0.04 2.88 3.12 1u7gA1 ASN 10 HB3 0.09 0.01 -0.01 -0.04 2.79 2.83 1u7gA1 ASN 10 HD21 -0.23 -0.02 -0.10 -0.04 7.03 6.63 1u7gA1 ASN 10 HD22 0.11 0.00 -0.02 -0.04 7.74 7.78 1u7gA1 ALA 11 H 0.05 0.55 -0.16 -0.55 8.40 8.30 1u7gA1 ALA 11 HA 0.05 0.02 0.47 -0.75 4.34 4.12 1u7gA1 ALA 11 HB3 0.06 -0.01 0.12 -0.04 1.41 1.54 1u7gA1 PHE 12 H 0.18 0.57 -0.10 -0.55 8.34 8.44 1u7gA1 PHE 12 HA 0.01 -0.01 0.20 -0.75 4.62 4.06 1u7gA1 PHE 12 HB2 -0.01 -0.00 0.11 -0.04 3.15 3.20 1u7gA1 PHE 12 HB3 -0.03 0.10 0.11 -0.04 3.06 3.19 1u7gA1 PHE 12 HD2 -0.01 -0.00 -0.12 -0.04 7.28 7.10 1u7gA1 PHE 12 HE2 0.07 0.06 -0.12 -0.04 7.38 7.35 1u7gA1 PHE 12 HZ 0.16 -0.01 -0.17 -0.04 7.32 7.25 1u7gA1 ILE 15 HA 0.00 -0.12 0.37 -0.75 4.18 3.67 1u7gA1 ILE 15 HB -0.01 0.12 -0.68 -0.04 1.89 1.29 1u7gA1 ILE 15 HG12 0.03 0.00 -0.03 -0.04 1.49 1.45 1u7gA1 ILE 15 HG13 0.04 -0.08 -0.08 -0.04 1.21 1.05 1u7gA1 ILE 15 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 1u7gA1 ILE 15 HD13 0.01 -0.03 0.06 -0.04 0.88 0.88 1u7gA1 CYS 16 H -0.21 0.86 1.03 -0.55 8.50 9.64 1u7gA1 CYS 16 HA -0.01 -0.05 0.52 -0.75 4.58 4.29 1u7gA1 CYS 16 HB2 -0.33 0.03 0.11 -0.04 2.97 2.74 1u7gA1 CYS 16 HB3 0.09 0.14 0.09 -0.04 2.97 3.25 1u7gA1 THR 17 H 0.08 0.23 -0.27 -0.55 8.28 7.77 1u7gA1 THR 17 HA 0.23 0.11 0.48 -0.75 4.39 4.46 1u7gA1 THR 17 HB 0.09 -0.00 -0.02 -0.04 4.32 4.35 1u7gA1 THR 17 HG23 0.07 0.00 -0.27 -0.04 1.22 0.98 1u7gA1 ALA 18 H 0.04 0.17 -0.24 -0.55 8.40 7.83 1u7gA1 ALA 18 HA 0.04 0.03 0.42 -0.75 4.34 4.07 1u7gA1 ALA 18 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 1u7gA1 LEU 19 H 0.06 0.60 -0.15 -0.55 8.37 8.33 1u7gA1 LEU 19 HA 0.15 -0.02 0.45 -0.75 4.35 4.18 1u7gA1 LEU 19 HB2 0.10 0.12 0.28 -0.04 1.64 2.10 1u7gA1 LEU 19 HB3 0.15 -0.02 0.16 -0.04 1.64 1.88 1u7gA1 LEU 19 HG 0.05 0.09 0.04 -0.04 1.64 1.79 1u7gA1 LEU 19 HD13 0.13 -0.03 -0.04 -0.04 0.93 0.95 1u7gA1 LEU 19 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.91 1u7gA1 VAL 20 H 0.08 0.51 -0.16 -0.55 8.24 8.12 1u7gA1 VAL 20 HA -0.06 0.02 0.45 -0.75 4.13 3.79 1u7gA1 VAL 20 HB -0.07 0.04 0.09 -0.04 2.12 2.14 1u7gA1 VAL 20 HG13 -0.31 -0.01 -0.22 -0.04 0.97 0.39 1u7gA1 VAL 20 HG23 -0.01 0.04 -0.13 -0.04 0.95 0.81 1u7gA1 LEU 21 H 0.05 0.60 -0.08 -0.55 8.37 8.39 1u7gA1 LEU 21 HA 0.08 -0.01 0.50 -0.75 4.35 4.16 1u7gA1 LEU 21 HB2 0.08 0.09 0.15 -0.04 1.64 1.92 1u7gA1 LEU 21 HB3 0.12 -0.08 0.02 -0.04 1.64 1.67 1u7gA1 LEU 21 HG 0.05 0.19 0.06 -0.04 1.64 1.90 1u7gA1 LEU 21 HD13 0.09 -0.04 -0.07 -0.04 0.93 0.87 1u7gA1 LEU 21 HD23 0.19 -0.01 0.00 -0.04 0.89 1.02 1u7gA1 PHE 22 H 0.17 0.45 -0.36 -0.55 8.34 8.05 1u7gA1 PHE 22 HA -0.07 0.26 0.17 -0.75 4.62 4.22 1u7gA1 PHE 22 HB2 -0.02 0.06 0.12 -0.04 3.15 3.27 1u7gA1 PHE 22 HB3 -0.03 0.26 0.19 -0.04 3.06 3.44 1u7gA1 PHE 22 HD2 -0.02 0.12 0.11 -0.04 7.28 7.45 1u7gA1 PHE 22 HE2 -0.00 -0.05 0.04 -0.04 7.38 7.33 1u7gA1 PHE 22 HZ 0.00 -0.05 0.01 -0.04 7.32 7.24 1u7gA1 THR 24 HA -0.12 -0.20 0.34 -0.75 4.39 3.66 1u7gA1 THR 24 HB -0.16 0.11 0.06 -0.04 4.32 4.29 1u7gA1 THR 24 HG23 -0.02 -0.03 -0.14 -0.04 1.22 0.98 1u7gA1 ILE 25 H -0.19 0.92 -0.34 -0.55 8.25 8.09 1u7gA1 ILE 25 HA -0.19 0.03 0.67 -0.75 4.18 3.93 1u7gA1 ILE 25 HB -0.33 0.10 0.09 -0.04 1.89 1.70 1u7gA1 ILE 25 HG12 -1.10 0.02 -0.17 -0.04 1.49 0.19 1u7gA1 ILE 25 HG13 -1.68 -0.03 -0.05 -0.04 1.21 -0.59 1u7gA1 ILE 25 HG23 -0.16 -0.02 -0.08 -0.04 0.93 0.63 1u7gA1 ILE 25 HD13 -0.38 0.02 -0.16 -0.04 0.88 0.32 1u7gA1 PRO 26 HA -0.10 0.14 0.43 -0.51 4.44 4.41 1u7gA1 PRO 26 HB2 -0.04 -0.05 0.07 -0.04 2.28 2.22 1u7gA1 PRO 26 HB3 -0.02 0.02 0.03 -0.04 2.02 2.01 1u7gA1 PRO 26 HG2 -0.10 -0.01 -0.10 -0.04 2.03 1.78 1u7gA1 PRO 26 HG3 0.05 -0.01 0.01 -0.04 2.03 2.05 1u7gA1 PRO 26 HD2 -0.25 0.13 0.23 -0.04 3.68 3.75 1u7gA1 PRO 26 HD3 0.24 0.11 0.41 -0.04 3.65 4.37 1u7gA1 GLY 27 H -0.25 0.77 0.02 -0.55 8.43 8.42 1u7gA1 GLY 27 HA2 -0.23 -0.06 0.24 -0.51 4.01 3.46 1u7gA1 GLY 27 HA3 -0.27 0.15 0.17 -0.51 4.01 3.55 1u7gA1 ILE 28 H -0.13 0.30 -0.01 -0.55 8.25 7.87 1u7gA1 ILE 28 HA -0.12 0.01 0.27 -0.75 4.18 3.59 1u7gA1 ILE 28 HB -0.13 0.05 0.06 -0.04 1.89 1.83 1u7gA1 ILE 28 HG12 0.04 0.03 -0.28 -0.04 1.49 1.24 1u7gA1 ILE 28 HG13 0.21 -0.03 -0.06 -0.04 1.21 1.30 1u7gA1 ILE 28 HG23 0.00 0.03 -0.04 -0.04 0.93 0.88 1u7gA1 ILE 28 HD13 -0.39 -0.01 -0.03 -0.04 0.88 0.41 1u7gA1 ALA 29 H -0.03 0.32 -0.26 -0.55 8.40 7.88 1u7gA1 ALA 29 HA 0.10 0.04 0.55 -0.75 4.34 4.28 1u7gA1 ALA 29 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 1u7gA1 LEU 30 H -0.02 0.68 -0.02 -0.55 8.37 8.47 1u7gA1 LEU 30 HA -0.01 0.05 0.52 -0.75 4.35 4.16 1u7gA1 LEU 30 HB2 -0.05 0.10 0.07 -0.04 1.64 1.72 1u7gA1 LEU 30 HB3 -0.03 -0.10 -0.08 -0.04 1.64 1.39 1u7gA1 LEU 30 HG -0.03 0.11 0.01 -0.04 1.64 1.69 1u7gA1 LEU 30 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.68 1u7gA1 LEU 30 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1u7gA1 PHE 31 H 0.08 0.57 -0.11 -0.55 8.34 8.32 1u7gA1 PHE 31 HA -0.18 -0.02 0.45 -0.75 4.62 4.12 1u7gA1 PHE 31 HB2 -0.21 0.02 0.00 -0.04 3.15 2.92 1u7gA1 PHE 31 HB3 -0.31 0.14 0.17 -0.04 3.06 3.02 1u7gA1 PHE 31 HD2 -0.67 0.02 -0.11 -0.04 7.28 6.48 1u7gA1 PHE 31 HE2 -0.36 -0.02 -0.07 -0.04 7.38 6.88 1u7gA1 PHE 31 HZ -0.22 -0.04 -0.07 -0.04 7.32 6.96 1u7gA1 TYR 32 H 0.14 0.63 -0.07 -0.55 8.29 8.44 1u7gA1 TYR 32 HA -0.19 0.01 0.58 -0.75 4.56 4.20 1u7gA1 TYR 32 HB2 0.01 0.12 0.15 -0.04 3.06 3.30 1u7gA1 TYR 32 HB3 -0.03 0.08 -0.03 -0.04 2.98 2.96 1u7gA1 TYR 32 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.11 1u7gA1 TYR 32 HE2 -0.08 0.08 0.02 -0.04 6.85 6.83 1u7gA1 GLY 33 H 0.05 0.47 -0.32 -0.55 8.43 8.08 1u7gA1 GLY 33 HA2 0.02 -0.01 0.42 -0.51 4.01 3.92 1u7gA1 GLY 33 HA3 0.01 0.04 0.36 -0.51 4.01 3.91 1u7gA1 GLY 34 H -0.12 0.46 -0.34 -0.55 8.43 7.88 1u7gA1 GLY 34 HA2 -0.07 0.02 0.56 -0.51 4.01 4.02 1u7gA1 GLY 34 HA3 -0.16 0.16 0.37 -0.51 4.01 3.86 1u7gA1 LEU 35 H -0.13 0.46 -0.39 -0.55 8.37 7.76 1u7gA1 LEU 35 HA -0.33 0.07 0.80 -0.75 4.35 4.14 1u7gA1 LEU 35 HB2 -0.08 0.12 0.08 -0.04 1.64 1.72 1u7gA1 LEU 35 HB3 -0.20 -0.14 0.02 -0.04 1.64 1.27 1u7gA1 LEU 35 HG -0.66 0.21 -0.06 -0.04 1.64 1.10 1u7gA1 LEU 35 HD13 -0.55 -0.04 -0.03 -0.04 0.93 0.26 1u7gA1 LEU 35 HD23 -1.25 -0.01 -0.10 -0.04 0.89 -0.51 1u7gA1 ILE 36 H 0.00 0.35 -0.03 -0.55 8.25 8.02 1u7gA1 ILE 36 HA 0.08 0.14 0.94 -0.75 4.18 4.59 1u7gA1 ILE 36 HB 0.02 -0.12 0.12 -0.04 1.89 1.87 1u7gA1 ILE 36 HG12 0.02 0.17 0.05 -0.04 1.49 1.70 1u7gA1 ILE 36 HG13 0.02 0.01 -0.30 -0.04 1.21 0.89 1u7gA1 ILE 36 HG23 0.03 0.04 -0.03 -0.04 0.93 0.93 1u7gA1 ILE 36 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 1u7gA1 ARG 37 H 0.03 0.12 0.14 -0.55 8.46 8.20 1u7gA1 ARG 37 HA 0.03 0.10 0.50 -0.75 4.34 4.22 1u7gA1 ARG 37 HB2 0.01 -0.13 0.09 -0.04 1.90 1.83 1u7gA1 ARG 37 HB3 0.02 0.11 0.14 -0.04 1.80 2.03 1u7gA1 ARG 37 HG2 0.00 -0.18 -0.00 -0.04 1.67 1.45 1u7gA1 ARG 37 HG3 -0.00 0.04 0.03 -0.04 1.67 1.70 1u7gA1 ARG 37 HD2 0.01 -0.03 0.14 -0.04 3.22 3.31 1u7gA1 ARG 37 HD3 -0.00 0.09 0.07 -0.04 3.22 3.33 1u7gA1 GLY 38 H 0.02 0.16 0.22 -0.55 8.43 8.27 1u7gA1 GLY 38 HA2 0.02 0.16 0.40 -0.51 4.01 4.08 1u7gA1 GLY 38 HA3 0.01 0.04 0.37 -0.51 4.01 3.92 1u7gA1 LYS 39 H 0.00 0.06 -0.29 -0.55 8.42 7.63 1u7gA1 LYS 39 HA 0.00 0.07 0.22 -0.75 4.32 3.86 1u7gA1 LYS 39 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 1u7gA1 LYS 39 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.79 1u7gA1 LYS 39 HG2 -0.01 -0.04 -0.07 -0.04 1.46 1.30 1u7gA1 LYS 39 HG3 -0.01 0.07 -0.31 -0.04 1.46 1.17 1u7gA1 LYS 39 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1u7gA1 LYS 39 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1u7gA1 LYS 39 HE2 -0.03 0.04 0.00 -0.04 2.99 2.96 1u7gA1 LYS 39 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.94 1u7gA1 ASN 40 H 0.01 0.55 -0.36 -0.55 8.53 8.19 1u7gA1 ASN 40 HA 0.01 0.12 0.85 -0.75 4.76 4.99 1u7gA1 ASN 40 HB2 0.00 0.08 0.05 -0.04 2.88 2.97 1u7gA1 ASN 40 HB3 -0.00 -0.01 0.12 -0.04 2.79 2.87 1u7gA1 ASN 40 HD21 -0.01 0.03 0.03 -0.04 7.03 7.03 1u7gA1 ASN 40 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.72 1u7gA1 VAL 41 H 0.01 0.41 -0.06 -0.55 8.24 8.06 1u7gA1 VAL 41 HA 0.02 0.12 0.26 -0.75 4.13 3.77 1u7gA1 VAL 41 HB 0.02 0.02 0.18 -0.04 2.12 2.30 1u7gA1 VAL 41 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.83 1u7gA1 VAL 41 HG23 0.02 0.03 -0.03 -0.04 0.95 0.92 1u7gA1 LEU 42 H 0.02 0.10 -0.13 -0.55 8.37 7.81 1u7gA1 LEU 42 HA 0.02 0.07 0.40 -0.75 4.35 4.09 1u7gA1 LEU 42 HB2 0.02 -0.00 0.03 -0.04 1.64 1.65 1u7gA1 LEU 42 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 1u7gA1 LEU 42 HG 0.01 0.02 0.05 -0.04 1.64 1.68 1u7gA1 LEU 42 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1u7gA1 LEU 42 HD23 0.02 0.00 -0.02 -0.04 0.89 0.84 1u7gA1 SER 43 H 0.03 0.10 -0.33 -0.55 8.46 7.71 1u7gA1 SER 43 HA 0.08 -0.01 0.31 -0.75 4.49 4.11 1u7gA1 SER 43 HB2 0.04 0.00 0.09 -0.04 3.95 4.03 1u7gA1 SER 43 HB3 0.03 0.00 0.09 -0.04 3.93 4.01 1u7gA1 LEU 45 HA 0.03 -0.09 0.34 -0.75 4.35 3.87 1u7gA1 LEU 45 HB2 0.03 0.07 0.08 -0.04 1.64 1.77 1u7gA1 LEU 45 HB3 0.02 -0.10 -0.00 -0.04 1.64 1.52 1u7gA1 LEU 45 HG 0.02 0.34 0.14 -0.04 1.64 2.10 1u7gA1 LEU 45 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.82 1u7gA1 LEU 45 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1u7gA1 THR 46 H 0.07 0.69 -0.87 -0.55 8.28 7.62 1u7gA1 THR 46 HA 0.11 -0.03 0.51 -0.75 4.39 4.22 1u7gA1 THR 46 HB 0.21 0.11 0.16 -0.04 4.32 4.76 1u7gA1 THR 46 HG23 0.21 -0.04 -0.02 -0.04 1.22 1.33 1u7gA1 GLN 47 H 0.08 0.76 0.33 -0.55 8.47 9.10 1u7gA1 GLN 47 HA -0.16 -0.01 0.43 -0.75 4.36 3.87 1u7gA1 GLN 47 HB2 -0.04 0.09 0.01 -0.04 2.15 2.17 1u7gA1 GLN 47 HB3 -0.13 -0.06 -0.05 -0.04 2.02 1.74 1u7gA1 GLN 47 HG2 -0.50 -0.11 0.05 -0.04 2.40 1.80 1u7gA1 GLN 47 HG3 0.06 0.17 0.11 -0.04 2.39 2.69 1u7gA1 GLN 47 HE21 -0.01 0.50 0.04 -0.04 6.97 7.47 1u7gA1 GLN 47 HE22 0.09 -0.16 0.04 -0.04 7.69 7.62 1u7gA1 VAL 48 H 0.02 0.23 -0.33 -0.55 8.24 7.61 1u7gA1 VAL 48 HA 0.02 0.03 0.34 -0.75 4.13 3.76 1u7gA1 VAL 48 HB 0.02 0.12 0.09 -0.04 2.12 2.30 1u7gA1 VAL 48 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.79 1u7gA1 VAL 48 HG23 0.01 0.00 -0.10 -0.04 0.95 0.83 1u7gA1 THR 49 H 0.05 0.57 -0.22 -0.55 8.28 8.13 1u7gA1 THR 49 HA 0.06 0.03 0.31 -0.75 4.39 4.03 1u7gA1 THR 49 HB 0.08 0.07 0.17 -0.04 4.32 4.60 1u7gA1 THR 49 HG23 0.07 -0.03 -0.07 -0.04 1.22 1.16 1u7gA1 VAL 50 H 0.11 0.71 -0.05 -0.55 8.24 8.45 1u7gA1 VAL 50 HA 0.13 0.01 0.49 -0.75 4.13 4.01 1u7gA1 VAL 50 HB 0.13 0.07 0.12 -0.04 2.12 2.41 1u7gA1 VAL 50 HG13 0.20 -0.02 -0.09 -0.04 0.97 1.02 1u7gA1 VAL 50 HG23 0.27 0.02 0.05 -0.04 0.95 1.25 1u7gA1 THR 51 H 0.02 0.74 -0.10 -0.55 8.28 8.38 1u7gA1 THR 51 HA 0.01 -0.00 0.49 -0.75 4.39 4.14 1u7gA1 THR 51 HB 0.02 -0.07 -0.00 -0.04 4.32 4.24 1u7gA1 THR 51 HG23 -0.08 0.00 -0.04 -0.04 1.22 1.06 1u7gA1 PHE 52 H 0.19 0.56 -0.34 -0.55 8.34 8.20 1u7gA1 PHE 52 HA -0.02 -0.00 0.47 -0.75 4.62 4.31 1u7gA1 PHE 52 HB2 -0.01 0.05 0.10 -0.04 3.15 3.24 1u7gA1 PHE 52 HB3 0.00 0.16 0.21 -0.04 3.06 3.38 1u7gA1 PHE 52 HD2 -0.02 0.02 -0.05 -0.04 7.28 7.19 1u7gA1 PHE 52 HE2 -0.03 0.00 -0.03 -0.04 7.38 7.29 1u7gA1 PHE 52 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.23 1u7gA1 ALA 53 H 0.16 0.50 -0.21 -0.55 8.40 8.30 1u7gA1 ALA 53 HA -0.15 0.01 0.31 -0.75 4.34 3.75 1u7gA1 ALA 53 HB3 0.08 0.03 0.12 -0.04 1.41 1.60 1u7gA1 LEU 54 H 0.01 0.62 -0.13 -0.55 8.37 8.33 1u7gA1 LEU 54 HA -0.01 -0.04 0.44 -0.75 4.35 3.99 1u7gA1 LEU 54 HB2 0.03 0.02 0.11 -0.04 1.64 1.76 1u7gA1 LEU 54 HB3 0.01 0.14 0.18 -0.04 1.64 1.93 1u7gA1 LEU 54 HG 0.02 -0.02 -0.22 -0.04 1.64 1.37 1u7gA1 LEU 54 HD13 0.03 -0.03 0.03 -0.04 0.93 0.92 1u7gA1 LEU 54 HD23 0.03 -0.00 0.00 -0.04 0.89 0.88 1u7gA1 VAL 55 H -0.06 0.73 -0.15 -0.55 8.24 8.21 1u7gA1 VAL 55 HA -0.02 -0.04 0.43 -0.75 4.13 3.75 1u7gA1 VAL 55 HB -0.16 0.12 0.13 -0.04 2.12 2.17 1u7gA1 VAL 55 HG13 -0.14 -0.01 -0.28 -0.04 0.97 0.50 1u7gA1 VAL 55 HG23 -0.00 0.05 0.01 -0.04 0.95 0.97 1u7gA1 CYS 56 H -0.29 0.65 -0.14 -0.55 8.50 8.18 1u7gA1 CYS 56 HA -0.15 0.01 0.33 -0.75 4.58 4.02 1u7gA1 CYS 56 HB2 -0.24 0.14 0.16 -0.04 2.97 2.99 1u7gA1 CYS 56 HB3 -0.15 -0.08 -0.03 -0.04 2.97 2.67 1u7gA1 ILE 57 H -0.07 0.55 -0.19 -0.55 8.25 8.00 1u7gA1 ILE 57 HA -0.02 0.02 0.51 -0.75 4.18 3.93 1u7gA1 ILE 57 HB -0.02 0.12 0.19 -0.04 1.89 2.14 1u7gA1 ILE 57 HG12 -0.03 0.21 0.05 -0.04 1.49 1.68 1u7gA1 ILE 57 HG13 -0.00 -0.05 -0.01 -0.04 1.21 1.11 1u7gA1 ILE 57 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1u7gA1 ILE 57 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 1u7gA1 LEU 58 H -0.05 0.79 0.09 -0.55 8.37 8.65 1u7gA1 LEU 58 HA -0.28 -0.02 0.37 -0.75 4.35 3.67 1u7gA1 LEU 58 HB2 -0.09 0.10 0.13 -0.04 1.64 1.74 1u7gA1 LEU 58 HB3 -0.46 -0.07 0.05 -0.04 1.64 1.12 1u7gA1 LEU 58 HG -0.03 0.24 0.09 -0.04 1.64 1.90 1u7gA1 LEU 58 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 1u7gA1 LEU 58 HD23 0.03 -0.03 0.00 -0.04 0.89 0.86 1u7gA1 TRP 59 H 0.12 0.72 -0.31 -0.55 7.97 7.94 1u7gA1 TRP 59 HA -0.11 -0.13 0.45 -0.75 4.62 4.08 1u7gA1 TRP 59 HB2 -0.11 0.11 0.11 -0.04 3.23 3.30 1u7gA1 TRP 59 HB3 -0.11 0.17 0.15 -0.04 3.23 3.40 1u7gA1 TRP 59 HD1 -0.08 0.02 -0.12 -0.04 7.22 7.00 1u7gA1 TRP 59 HE1 0.04 0.21 0.06 -0.04 10.20 10.47 1u7gA1 TRP 59 HE3 0.01 -0.01 -0.05 -0.04 7.59 7.51 1u7gA1 TRP 59 HZ2 0.23 0.04 -0.15 -0.04 7.44 7.52 1u7gA1 TRP 59 HZ3 0.28 0.03 -0.13 -0.04 7.13 7.26 1u7gA1 TRP 59 HH2 0.21 0.06 -0.16 -0.04 7.19 7.27 1u7gA1 VAL 60 H 0.04 0.45 -0.07 -0.55 8.24 8.11 1u7gA1 VAL 60 HA -0.16 0.06 0.56 -0.75 4.13 3.83 1u7gA1 VAL 60 HB -0.07 0.00 0.08 -0.04 2.12 2.09 1u7gA1 VAL 60 HG13 0.00 -0.02 0.04 -0.04 0.97 0.95 1u7gA1 VAL 60 HG23 -0.02 0.02 0.10 -0.04 0.95 1.00 1u7gA1 VAL 61 H -0.12 0.60 -0.07 -0.55 8.24 8.10 1u7gA1 VAL 61 HA -0.01 0.02 0.46 -0.75 4.13 3.84 1u7gA1 VAL 61 HB -0.13 -0.02 0.17 -0.04 2.12 2.10 1u7gA1 VAL 61 HG13 0.15 -0.02 -0.08 -0.04 0.97 0.98 1u7gA1 VAL 61 HG23 -0.01 0.05 0.02 -0.04 0.95 0.97 1u7gA1 TYR 62 H -0.41 0.49 0.09 -0.55 8.29 7.91 1u7gA1 TYR 62 HA -0.06 0.17 0.79 -0.75 4.56 4.71 1u7gA1 TYR 62 HB2 -0.06 -0.04 0.05 -0.04 3.06 2.96 1u7gA1 TYR 62 HB3 -0.04 0.02 -0.20 -0.04 2.98 2.73 1u7gA1 TYR 62 HD2 -0.04 -0.03 -0.25 -0.04 7.15 6.79 1u7gA1 TYR 62 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.75 1u7gA1 GLY 63 H -0.49 0.52 0.30 -0.55 8.43 8.21 1u7gA1 GLY 63 HA2 -0.07 0.04 0.30 -0.51 4.01 3.77 1u7gA1 GLY 63 HA3 -0.33 0.01 0.32 -0.51 4.01 3.50 1u7gA1 TYR 64 H -1.04 0.82 0.08 -0.55 8.29 7.61 1u7gA1 TYR 64 HA -1.19 0.04 0.35 -0.75 4.56 3.00 1u7gA1 TYR 64 HB2 -1.04 0.01 0.05 -0.04 3.06 2.04 1u7gA1 TYR 64 HB3 -0.43 0.10 0.06 -0.04 2.98 2.67 1u7gA1 TYR 64 HD2 0.12 0.05 -0.10 -0.04 7.15 7.18 1u7gA1 TYR 64 HE2 -0.32 0.02 -0.18 -0.04 6.85 6.33 1u7gA1 SER 65 H -0.07 0.19 -0.39 -0.55 8.46 7.65 1u7gA1 SER 65 HA 0.18 0.01 0.41 -0.75 4.49 4.34 1u7gA1 SER 65 HB2 0.20 0.20 -0.24 -0.04 3.95 4.07 1u7gA1 SER 65 HB3 0.04 0.15 0.04 -0.04 3.93 4.12 1u7gA1 LEU 66 H -0.08 0.56 -0.15 -0.55 8.37 8.16 1u7gA1 LEU 66 HA -0.04 -0.07 0.51 -0.75 4.35 4.00 1u7gA1 LEU 66 HB2 0.03 0.11 0.08 -0.04 1.64 1.82 1u7gA1 LEU 66 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.54 1u7gA1 LEU 66 HG -0.00 0.06 -0.04 -0.04 1.64 1.61 1u7gA1 LEU 66 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 1u7gA1 LEU 66 HD23 -0.04 -0.04 -0.24 -0.04 0.89 0.53 1u7gA1 ALA 67 H -0.16 0.55 -0.13 -0.55 8.40 8.11 1u7gA1 ALA 67 HA 0.12 0.17 0.73 -0.75 4.34 4.60 1u7gA1 ALA 67 HB3 0.19 -0.05 0.00 -0.04 1.41 1.51 1u7gA1 SER 68 H -0.17 0.54 0.02 -0.55 8.46 8.31 1u7gA1 SER 68 HA 0.13 0.23 0.78 -0.75 4.49 4.87 1u7gA1 SER 68 HB2 -0.79 0.07 0.03 -0.04 3.95 3.22 1u7gA1 SER 68 HB3 0.10 -0.06 -0.01 -0.04 3.93 3.91 1u7gA1 GLY 69 H -0.07 0.31 -0.01 -0.55 8.43 8.12 1u7gA1 GLY 69 HA2 -0.48 -0.01 0.50 -0.51 4.01 3.51 1u7gA1 GLY 69 HA3 -0.41 -0.05 0.36 -0.51 4.01 3.41 1u7gA1 GLU 70 H -0.31 0.01 0.13 -0.55 8.60 7.89 1u7gA1 GLU 70 HA 0.02 0.23 0.47 -0.75 4.29 4.26 1u7gA1 GLU 70 HB2 -0.05 0.03 0.04 -0.04 2.09 2.06 1u7gA1 GLU 70 HB3 -0.06 0.03 0.08 -0.04 1.99 2.00 1u7gA1 GLU 70 HG2 -0.17 -0.04 0.08 -0.04 2.34 2.18 1u7gA1 GLU 70 HG3 -0.17 -0.03 0.05 -0.04 2.34 2.15 1u7gA1 GLY 71 H -0.00 0.22 -0.04 -0.55 8.43 8.05 1u7gA1 GLY 71 HA2 -0.16 -0.02 0.59 -0.51 4.01 3.91 1u7gA1 GLY 71 HA3 -0.26 0.32 0.52 -0.51 4.01 4.07 1u7gA1 ASN 72 H -0.42 0.87 0.37 -0.55 8.53 8.80 1u7gA1 ASN 72 HA -0.15 0.24 0.98 -0.75 4.76 5.08 1u7gA1 ASN 72 HB2 -0.17 -0.18 0.25 -0.04 2.88 2.74 1u7gA1 ASN 72 HB3 -0.23 0.07 -0.02 -0.04 2.79 2.57 1u7gA1 ASN 72 HD21 -2.43 0.01 0.01 -0.04 7.03 4.58 1u7gA1 ASN 72 HD22 -0.61 0.02 -0.03 -0.04 7.74 7.07 1u7gA1 ASN 73 H -0.25 0.11 0.18 -0.55 8.53 8.02 1u7gA1 ASN 73 HA -0.28 0.16 0.45 -0.75 4.76 4.34 1u7gA1 ASN 73 HB2 -0.62 -0.03 0.17 -0.04 2.88 2.35 1u7gA1 ASN 73 HB3 -1.15 -0.03 0.05 -0.04 2.79 1.62 1u7gA1 ASN 73 HD21 -0.08 0.04 -0.01 -0.04 7.03 6.95 1u7gA1 ASN 73 HD22 -0.15 -0.03 0.03 -0.04 7.74 7.55 1u7gA1 PHE 74 H -0.18 -0.08 -0.26 -0.55 8.34 7.26 1u7gA1 PHE 74 HA -0.07 0.26 0.99 -0.75 4.62 5.05 1u7gA1 PHE 74 HB2 0.18 -0.04 0.01 -0.04 3.15 3.26 1u7gA1 PHE 74 HB3 0.26 0.06 0.02 -0.04 3.06 3.35 1u7gA1 PHE 74 HD2 -0.11 0.05 -0.01 -0.04 7.28 7.17 1u7gA1 PHE 74 HE2 0.07 0.00 -0.03 -0.04 7.38 7.39 1u7gA1 PHE 74 HZ 0.09 -0.00 -0.03 -0.04 7.32 7.34 1u7gA1 PHE 75 H -0.43 -0.04 0.09 -0.55 8.34 7.41 1u7gA1 PHE 75 HA -0.46 0.32 0.51 -0.75 4.62 4.25 1u7gA1 PHE 75 HB2 -0.16 -0.00 0.07 -0.04 3.15 3.02 1u7gA1 PHE 75 HB3 -0.04 0.09 -0.10 -0.04 3.06 2.97 1u7gA1 PHE 75 HD2 -0.02 0.04 -0.32 -0.04 7.28 6.94 1u7gA1 PHE 75 HE2 -0.01 -0.03 -0.07 -0.04 7.38 7.23 1u7gA1 PHE 75 HZ -0.02 -0.04 -0.04 -0.04 7.32 7.17 1u7gA1 GLY 76 H -0.21 0.55 0.19 -0.55 8.43 8.42 1u7gA1 GLY 76 HA2 -0.36 0.04 0.13 -0.51 4.01 3.31 1u7gA1 GLY 76 HA3 -0.21 0.15 0.18 -0.51 4.01 3.62 1u7gA1 ASN 77 H -0.13 0.52 0.09 -0.55 8.53 8.46 1u7gA1 ASN 77 HA 0.00 0.16 0.72 -0.75 4.76 4.89 1u7gA1 ASN 77 HB2 -0.14 -0.18 0.13 -0.04 2.88 2.65 1u7gA1 ASN 77 HB3 -0.15 0.34 -0.26 -0.04 2.79 2.68 1u7gA1 ASN 77 HD21 -0.63 -0.13 0.05 -0.04 7.03 6.28 1u7gA1 ASN 77 HD22 -0.28 0.89 0.01 -0.04 7.74 8.32 1u7gA1 ILE 78 H -0.07 0.19 0.07 -0.55 8.25 7.89 1u7gA1 ILE 78 HA -0.02 0.24 0.85 -0.75 4.18 4.51 1u7gA1 ILE 78 HB -0.01 0.02 0.19 -0.04 1.89 2.04 1u7gA1 ILE 78 HG12 -0.03 -0.02 0.02 -0.04 1.49 1.43 1u7gA1 ILE 78 HG13 -0.03 0.01 -0.05 -0.04 1.21 1.10 1u7gA1 ILE 78 HG23 -0.05 0.02 -0.16 -0.04 0.93 0.69 1u7gA1 ILE 78 HD13 -0.03 0.00 -0.00 -0.04 0.88 0.81 1u7gA1 ASN 79 H -0.21 0.14 -0.22 -0.55 8.53 7.70 1u7gA1 ASN 79 HA -0.04 0.13 0.58 -0.75 4.76 4.68 1u7gA1 ASN 79 HB2 -0.54 0.04 -0.01 -0.04 2.88 2.33 1u7gA1 ASN 79 HB3 -0.17 0.04 0.07 -0.04 2.79 2.69 1u7gA1 ASN 79 HD21 -0.14 0.00 0.00 -0.04 7.03 6.86 1u7gA1 ASN 79 HD22 -0.26 0.05 0.00 -0.04 7.74 7.49 1u7gA1 TRP 80 H 0.04 0.01 -0.37 -0.55 7.97 7.11 1u7gA1 TRP 80 HA 0.04 0.52 0.74 -0.75 4.62 5.16 1u7gA1 TRP 80 HB2 0.02 -0.11 -0.02 -0.04 3.23 3.09 1u7gA1 TRP 80 HB3 0.12 0.02 0.03 -0.04 3.23 3.36 1u7gA1 TRP 80 HD1 0.05 0.48 -0.17 -0.04 7.22 7.54 1u7gA1 TRP 80 HE1 0.06 0.01 -0.14 -0.04 10.20 10.09 1u7gA1 TRP 80 HE3 -0.15 -0.01 -0.17 -0.04 7.59 7.22 1u7gA1 TRP 80 HZ2 0.06 -0.01 -0.05 -0.04 7.44 7.40 1u7gA1 TRP 80 HZ3 -0.16 0.12 -0.38 -0.04 7.13 6.67 1u7gA1 TRP 80 HH2 0.04 0.06 -0.07 -0.04 7.19 7.18 1u7gA1 LEU 81 H 0.13 0.14 -0.46 -0.55 8.37 7.64 1u7gA1 LEU 81 HA 0.09 0.32 0.50 -0.75 4.35 4.51 1u7gA1 LEU 81 HB2 0.06 -0.08 0.14 -0.04 1.64 1.72 1u7gA1 LEU 81 HB3 0.06 0.03 0.20 -0.04 1.64 1.89 1u7gA1 LEU 81 HG 0.04 0.23 0.13 -0.04 1.64 2.00 1u7gA1 LEU 81 HD13 0.02 -0.04 0.06 -0.04 0.93 0.94 1u7gA1 LEU 81 HD23 0.08 -0.02 0.09 -0.04 0.89 1.00 1u7gA1 LEU 83 HA -0.02 0.02 0.11 -0.75 4.35 3.70 1u7gA1 LEU 83 HB2 -0.10 -0.07 0.07 -0.04 1.64 1.49 1u7gA1 LEU 83 HB3 -0.29 -0.08 0.14 -0.04 1.64 1.37 1u7gA1 LEU 83 HG -0.18 0.04 0.12 -0.04 1.64 1.57 1u7gA1 LEU 83 HD13 -0.70 -0.03 0.02 -0.04 0.93 0.18 1u7gA1 LEU 83 HD23 -0.30 0.03 0.09 -0.04 0.89 0.67 1u7gA1 LYS 84 H 0.11 0.72 0.47 -0.55 8.42 9.16 1u7gA1 LYS 84 HA 0.09 -0.08 0.53 -0.75 4.32 4.10 1u7gA1 LYS 84 HB2 0.09 -0.15 0.13 -0.04 1.87 1.90 1u7gA1 LYS 84 HB3 0.08 0.07 0.20 -0.04 1.79 2.09 1u7gA1 LYS 84 HG2 0.14 0.08 -0.09 -0.04 1.46 1.55 1u7gA1 LYS 84 HG3 0.15 0.10 -0.15 -0.04 1.46 1.52 1u7gA1 LYS 84 HD2 0.06 -0.02 0.05 -0.04 1.69 1.74 1u7gA1 LYS 84 HD3 0.06 -0.03 0.01 -0.04 1.68 1.68 1u7gA1 LYS 84 HE2 0.04 -0.06 0.02 -0.04 2.99 2.95 1u7gA1 LYS 84 HE3 0.07 0.02 -0.01 -0.04 2.99 3.03 1u7gA1 ASN 85 H 0.10 0.06 0.17 -0.55 8.53 8.31 1u7gA1 ASN 85 HA 0.12 -0.08 0.31 -0.75 4.76 4.36 1u7gA1 ASN 85 HB2 0.44 0.45 0.06 -0.04 2.88 3.79 1u7gA1 ASN 85 HB3 0.25 -0.10 0.16 -0.04 2.79 3.05 1u7gA1 ASN 85 HD21 0.08 -0.12 -0.02 -0.04 7.03 6.93 1u7gA1 ASN 85 HD22 0.16 0.57 0.02 -0.04 7.74 8.44 1u7gA1 ILE 86 H 0.06 0.49 -0.57 -0.55 8.25 7.68 1u7gA1 ILE 86 HA -0.03 0.09 0.94 -0.75 4.18 4.43 1u7gA1 ILE 86 HB -0.03 0.12 0.09 -0.04 1.89 2.03 1u7gA1 ILE 86 HG12 -1.01 -0.03 -0.14 -0.04 1.49 0.27 1u7gA1 ILE 86 HG13 -0.47 0.20 -0.36 -0.04 1.21 0.54 1u7gA1 ILE 86 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.69 1u7gA1 ILE 86 HD13 -0.75 -0.02 -0.09 -0.04 0.88 -0.03 1u7gA1 GLU 87 H 0.03 0.19 0.05 -0.55 8.60 8.33 1u7gA1 GLU 87 HA -0.01 0.09 0.53 -0.75 4.29 4.15 1u7gA1 GLU 87 HB2 0.02 0.02 0.09 -0.04 2.09 2.17 1u7gA1 GLU 87 HB3 -0.02 -0.13 0.04 -0.04 1.99 1.85 1u7gA1 GLU 87 HG2 0.04 0.07 -0.01 -0.04 2.34 2.40 1u7gA1 GLU 87 HG3 0.03 0.04 0.03 -0.04 2.34 2.40 1u7gA1 LEU 88 H -0.13 0.13 0.18 -0.55 8.37 8.01 1u7gA1 LEU 88 HA -0.50 0.16 0.35 -0.75 4.35 3.60 1u7gA1 LEU 88 HB2 -0.33 0.00 0.16 -0.04 1.64 1.44 1u7gA1 LEU 88 HB3 -0.25 -0.04 0.08 -0.04 1.64 1.38 1u7gA1 LEU 88 HG -0.42 -0.01 -0.04 -0.04 1.64 1.12 1u7gA1 LEU 88 HD13 -0.85 -0.00 0.07 -0.04 0.93 0.12 1u7gA1 LEU 88 HD23 -0.24 -0.01 0.01 -0.04 0.89 0.61 1u7gA1 THR 89 H -0.10 0.00 -0.28 -0.55 8.28 7.36 1u7gA1 THR 89 HA -0.22 0.19 0.78 -0.75 4.39 4.38 1u7gA1 THR 89 HB 0.09 0.04 0.12 -0.04 4.32 4.52 1u7gA1 THR 89 HG23 -0.12 -0.01 -0.03 -0.04 1.22 1.02 1u7gA1 ALA 90 H 0.02 0.43 -0.43 -0.55 8.40 7.87 1u7gA1 ALA 90 HA 0.06 0.06 0.45 -0.75 4.34 4.16 1u7gA1 ALA 90 HB3 0.03 -0.01 0.10 -0.04 1.41 1.48 1u7gA1 VAL 91 H 0.04 0.26 0.11 -0.55 8.24 8.10 1u7gA1 VAL 91 HA -0.02 0.17 0.69 -0.75 4.13 4.22 1u7gA1 VAL 91 HB -0.03 0.12 -0.12 -0.04 2.12 2.06 1u7gA1 VAL 91 HG13 -0.11 0.01 -0.52 -0.04 0.97 0.32 1u7gA1 VAL 91 HG23 -0.10 -0.02 -0.31 -0.04 0.95 0.47 1u7gA1 GLY 93 HA2 -0.05 0.01 0.24 -0.51 4.01 3.69 1u7gA1 GLY 93 HA3 -0.07 -0.04 0.31 -0.51 4.01 3.69 1u7gA1 SER 94 H -0.06 0.19 0.14 -0.55 8.46 8.18 1u7gA1 SER 94 HA -0.08 0.33 0.97 -0.75 4.49 4.95 1u7gA1 SER 94 HB2 -0.06 -0.16 0.29 -0.04 3.95 3.97 1u7gA1 SER 94 HB3 -0.05 0.05 -0.00 -0.04 3.93 3.89 1u7gA1 ILE 95 H -0.09 0.27 -0.02 -0.55 8.25 7.86 1u7gA1 ILE 95 HA -0.19 0.08 0.92 -0.75 4.18 4.23 1u7gA1 ILE 95 HB -0.02 -0.03 0.06 -0.04 1.89 1.86 1u7gA1 ILE 95 HG12 -0.04 -0.04 0.02 -0.04 1.49 1.38 1u7gA1 ILE 95 HG13 0.01 0.10 -0.34 -0.04 1.21 0.94 1u7gA1 ILE 95 HG23 -0.04 0.00 -0.34 -0.04 0.93 0.51 1u7gA1 ILE 95 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.74 1u7gA1 TYR 96 H -0.18 0.07 0.12 -0.55 8.29 7.75 1u7gA1 TYR 96 HA -0.01 0.31 0.63 -0.75 4.56 4.74 1u7gA1 TYR 96 HB2 0.01 -0.09 0.15 -0.04 3.06 3.09 1u7gA1 TYR 96 HB3 -0.00 0.06 0.12 -0.04 2.98 3.11 1u7gA1 TYR 96 HD2 -0.02 0.14 -0.08 -0.04 7.15 7.14 1u7gA1 TYR 96 HE2 -0.02 0.04 0.01 -0.04 6.85 6.84 1u7gA1 GLN 97 H 0.14 0.89 0.25 -0.55 8.47 9.20 1u7gA1 GLN 97 HA 0.04 0.07 0.36 -0.75 4.36 4.09 1u7gA1 GLN 97 HB2 -0.02 0.02 -0.12 -0.04 2.15 1.99 1u7gA1 GLN 97 HB3 0.03 0.03 -0.01 -0.04 2.02 2.02 1u7gA1 GLN 97 HG2 -0.23 -0.02 -0.20 -0.04 2.40 1.90 1u7gA1 GLN 97 HG3 -0.03 -0.00 -0.01 -0.04 2.39 2.31 1u7gA1 GLN 97 HE21 -1.58 0.02 -0.09 -0.04 6.97 5.28 1u7gA1 GLN 97 HE22 -0.31 -0.01 -0.11 -0.04 7.69 7.22 1u7gA1 TYR 98 H 0.29 0.20 -0.20 -0.55 8.29 8.02 1u7gA1 TYR 98 HA -0.14 0.10 0.44 -0.75 4.56 4.21 1u7gA1 TYR 98 HB2 -0.03 0.01 0.08 -0.04 3.06 3.07 1u7gA1 TYR 98 HB3 -0.04 0.00 -0.06 -0.04 2.98 2.84 1u7gA1 TYR 98 HD2 -0.09 -0.04 -0.03 -0.04 7.15 6.95 1u7gA1 TYR 98 HE2 -0.08 0.07 -0.05 -0.04 6.85 6.74 1u7gA1 ILE 99 H 0.17 0.35 -0.37 -0.55 8.25 7.85 1u7gA1 ILE 99 HA 0.09 0.04 0.46 -0.75 4.18 4.02 1u7gA1 ILE 99 HB 0.09 0.14 0.08 -0.04 1.89 2.15 1u7gA1 ILE 99 HG12 0.09 0.02 0.02 -0.04 1.49 1.59 1u7gA1 ILE 99 HG13 0.16 -0.11 0.02 -0.04 1.21 1.25 1u7gA1 ILE 99 HG23 0.03 0.02 -0.05 -0.04 0.93 0.89 1u7gA1 ILE 99 HD13 0.12 0.02 0.10 -0.04 0.88 1.07 1u7gA1 HIS 100 H 0.16 0.32 -0.17 -0.55 8.41 8.17 1u7gA1 HIS 100 HA 0.07 0.02 0.41 -0.75 4.63 4.37 1u7gA1 HIS 100 HB2 0.02 -0.02 0.05 -0.04 3.26 3.27 1u7gA1 HIS 100 HB3 0.02 0.17 0.12 -0.04 3.20 3.47 1u7gA1 HIS 100 HD2 -0.00 -0.03 0.00 -0.04 6.97 6.90 1u7gA1 HIS 100 HE1 0.21 0.07 -0.07 -0.04 7.75 7.92 1u7gA1 VAL 101 H -0.10 0.58 -0.20 -0.55 8.24 7.97 1u7gA1 VAL 101 HA -0.32 0.04 0.41 -0.75 4.13 3.50 1u7gA1 VAL 101 HB -0.33 0.15 0.14 -0.04 2.12 2.04 1u7gA1 VAL 101 HG13 -0.23 -0.02 -0.15 -0.04 0.97 0.53 1u7gA1 VAL 101 HG23 -1.32 0.05 -0.02 -0.04 0.95 -0.38 1u7gA1 ALA 102 H -0.00 0.42 -0.25 -0.55 8.40 8.02 1u7gA1 ALA 102 HA 0.01 0.02 0.33 -0.75 4.34 3.95 1u7gA1 ALA 102 HB3 0.04 0.00 0.08 -0.04 1.41 1.49 1u7gA1 PHE 103 H 0.14 0.77 -0.04 -0.55 8.34 8.66 1u7gA1 PHE 103 HA -0.04 -0.04 0.39 -0.75 4.62 4.17 1u7gA1 PHE 103 HB2 -0.07 -0.02 0.06 -0.04 3.15 3.08 1u7gA1 PHE 103 HB3 -0.16 0.08 0.12 -0.04 3.06 3.06 1u7gA1 PHE 103 HD2 -0.23 -0.06 -0.16 -0.04 7.28 6.79 1u7gA1 PHE 103 HE2 -0.31 0.06 -0.22 -0.04 7.38 6.87 1u7gA1 PHE 103 HZ -0.03 0.10 -0.24 -0.04 7.32 7.10 1u7gA1 GLN 104 H -0.03 0.69 -0.15 -0.55 8.47 8.43 1u7gA1 GLN 104 HA -0.48 0.03 0.40 -0.75 4.36 3.55 1u7gA1 GLN 104 HB2 0.44 0.09 0.08 -0.04 2.15 2.71 1u7gA1 GLN 104 HB3 0.29 -0.07 -0.04 -0.04 2.02 2.16 1u7gA1 GLN 104 HG2 -0.31 -0.04 -0.02 -0.04 2.40 1.99 1u7gA1 GLN 104 HG3 -0.39 0.15 0.06 -0.04 2.39 2.18 1u7gA1 GLN 104 HE21 0.20 0.09 -0.10 -0.04 6.97 7.13 1u7gA1 GLN 104 HE22 -0.11 -0.01 -0.04 -0.04 7.69 7.49 1u7gA1 GLY 105 H -0.27 0.58 -0.29 -0.55 8.43 7.90 1u7gA1 GLY 105 HA2 -2.37 -0.03 0.40 -0.51 4.01 1.49 1u7gA1 GLY 105 HA3 -0.88 0.06 0.30 -0.51 4.01 2.97 1u7gA1 SER 106 H -0.27 0.54 -0.31 -0.55 8.46 7.87 1u7gA1 SER 106 HA -0.15 -0.02 0.31 -0.75 4.49 3.88 1u7gA1 SER 106 HB2 -0.07 -0.06 -0.06 -0.04 3.95 3.73 1u7gA1 SER 106 HB3 -0.07 0.02 0.10 -0.04 3.93 3.94 1u7gA1 PHE 107 H -0.11 0.43 -0.39 -0.55 8.34 7.72 1u7gA1 PHE 107 HA -0.17 0.03 0.47 -0.75 4.62 4.20 1u7gA1 PHE 107 HB2 -0.27 0.24 0.13 -0.04 3.15 3.20 1u7gA1 PHE 107 HB3 0.07 -0.07 -0.11 -0.04 3.06 2.91 1u7gA1 PHE 107 HD2 -0.42 0.03 -0.01 -0.04 7.28 6.84 1u7gA1 PHE 107 HE2 -1.37 0.13 -0.00 -0.04 7.38 6.09 1u7gA1 PHE 107 HZ -0.86 0.30 0.10 -0.04 7.32 6.82 1u7gA1 ALA 108 H -0.51 0.43 -0.14 -0.55 8.40 7.64 1u7gA1 ALA 108 HA -1.21 0.02 0.49 -0.75 4.34 2.89 1u7gA1 ALA 108 HB3 -0.70 0.03 0.07 -0.04 1.41 0.78 1u7gA1 CYS 109 H -0.28 0.47 -0.35 -0.55 8.50 7.79 1u7gA1 CYS 109 HA -0.08 -0.03 0.35 -0.75 4.58 4.06 1u7gA1 CYS 109 HB2 -0.00 0.21 0.16 -0.04 2.97 3.29 1u7gA1 CYS 109 HB3 0.31 -0.06 0.00 -0.04 2.97 3.18 1u7gA1 ILE 110 H -0.13 0.55 -0.05 -0.55 8.25 8.07 1u7gA1 ILE 110 HA -0.08 -0.00 0.39 -0.75 4.18 3.74 1u7gA1 ILE 110 HB -0.19 0.18 0.14 -0.04 1.89 1.98 1u7gA1 ILE 110 HG12 -0.47 0.02 -0.02 -0.04 1.49 0.97 1u7gA1 ILE 110 HG13 -0.25 -0.06 -0.13 -0.04 1.21 0.73 1u7gA1 ILE 110 HG23 -0.22 0.03 0.08 -0.04 0.93 0.77 1u7gA1 ILE 110 HD13 -0.19 0.00 0.05 -0.04 0.88 0.70 1u7gA1 THR 111 H -0.08 0.55 -0.32 -0.55 8.28 7.88 1u7gA1 THR 111 HA 0.04 -0.00 0.38 -0.75 4.39 4.05 1u7gA1 THR 111 HB -0.04 0.08 0.16 -0.04 4.32 4.48 1u7gA1 THR 111 HG23 0.51 0.02 0.02 -0.04 1.22 1.72 1u7gA1 VAL 112 H -0.01 0.61 -0.09 -0.55 8.24 8.20 1u7gA1 VAL 112 HA 0.02 -0.00 0.54 -0.75 4.13 3.94 1u7gA1 VAL 112 HB 0.02 0.14 0.14 -0.04 2.12 2.38 1u7gA1 VAL 112 HG13 0.06 -0.03 -0.14 -0.04 0.97 0.82 1u7gA1 VAL 112 HG23 0.17 0.01 0.05 -0.04 0.95 1.13 1u7gA1 GLY 113 H 0.02 0.78 -0.12 -0.55 8.43 8.56 1u7gA1 GLY 113 HA2 0.04 -0.07 0.38 -0.51 4.01 3.85 1u7gA1 GLY 113 HA3 0.03 0.08 0.30 -0.51 4.01 3.91 1u7gA1 LEU 114 H 0.02 0.60 -0.32 -0.55 8.37 8.12 1u7gA1 LEU 114 HA 0.18 -0.02 0.35 -0.75 4.35 4.10 1u7gA1 LEU 114 HB2 0.04 0.24 0.11 -0.04 1.64 2.00 1u7gA1 LEU 114 HB3 0.06 -0.09 -0.10 -0.04 1.64 1.47 1u7gA1 LEU 114 HG -0.09 0.24 0.04 -0.04 1.64 1.80 1u7gA1 LEU 114 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1u7gA1 LEU 114 HD23 -0.32 -0.04 -0.04 -0.04 0.89 0.45 1u7gA1 ILE 115 H 0.04 0.38 -0.29 -0.55 8.25 7.83 1u7gA1 ILE 115 HA 0.26 0.04 0.44 -0.75 4.18 4.17 1u7gA1 ILE 115 HB -0.08 0.10 0.15 -0.04 1.89 2.02 1u7gA1 ILE 115 HG12 -0.35 0.05 0.03 -0.04 1.49 1.18 1u7gA1 ILE 115 HG13 -0.14 0.17 0.10 -0.04 1.21 1.30 1u7gA1 ILE 115 HG23 -0.19 -0.03 -0.18 -0.04 0.93 0.49 1u7gA1 ILE 115 HD13 -1.00 -0.03 -0.04 -0.04 0.88 -0.23 1u7gA1 VAL 116 H 0.01 0.72 0.01 -0.55 8.24 8.43 1u7gA1 VAL 116 HA -0.05 0.01 0.18 -0.75 4.13 3.51 1u7gA1 VAL 116 HB -0.00 0.05 0.01 -0.04 2.12 2.14 1u7gA1 VAL 116 HG13 -0.05 0.01 -0.33 -0.04 0.97 0.57 1u7gA1 VAL 116 HG23 0.02 0.03 -0.04 -0.04 0.95 0.92 1u7gA1 GLY 117 H -0.06 0.71 -0.18 -0.55 8.43 8.36 1u7gA1 GLY 117 HA2 -0.14 -0.01 0.30 -0.51 4.01 3.65 1u7gA1 GLY 117 HA3 -0.18 0.10 0.24 -0.51 4.01 3.66 1u7gA1 ALA 118 H -0.58 0.31 -0.50 -0.55 8.40 7.09 1u7gA1 ALA 118 HA -0.82 0.03 0.35 -0.75 4.34 3.15 1u7gA1 ALA 118 HB3 -0.26 0.02 -0.05 -0.04 1.41 1.08 1u7gA1 LEU 119 H -0.13 0.41 -0.10 -0.55 8.37 8.01 1u7gA1 LEU 119 HA -0.06 0.12 0.48 -0.75 4.35 4.14 1u7gA1 LEU 119 HB2 -0.07 0.10 0.01 -0.04 1.64 1.64 1u7gA1 LEU 119 HB3 -0.10 -0.05 -0.06 -0.04 1.64 1.40 1u7gA1 LEU 119 HG 0.13 -0.02 -0.05 -0.04 1.64 1.66 1u7gA1 LEU 119 HD13 -0.16 0.01 0.00 -0.04 0.93 0.74 1u7gA1 LEU 119 HD23 -0.05 0.02 -0.16 -0.04 0.89 0.67 1u7gA1 ALA 120 H -0.12 0.63 -0.17 -0.55 8.40 8.20 1u7gA1 ALA 120 HA -0.06 -0.02 0.29 -0.75 4.34 3.80 1u7gA1 ALA 120 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.32 1u7gA1 GLU 121 H -0.06 0.21 -0.42 -0.55 8.60 7.78 1u7gA1 GLU 121 HA -0.01 0.03 0.25 -0.75 4.29 3.80 1u7gA1 GLU 121 HB2 -0.01 -0.09 0.11 -0.04 2.09 2.06 1u7gA1 GLU 121 HB3 -0.02 0.03 0.06 -0.04 1.99 2.02 1u7gA1 GLU 121 HG2 -0.05 0.13 -0.03 -0.04 2.34 2.35 1u7gA1 GLU 121 HG3 -0.03 0.06 -0.28 -0.04 2.34 2.05 1u7gA1 ARG 122 H -0.05 0.58 -0.39 -0.55 8.46 8.06 1u7gA1 ARG 122 HA -0.03 0.11 0.96 -0.75 4.34 4.62 1u7gA1 ARG 122 HB2 -0.06 0.10 0.13 -0.04 1.90 2.03 1u7gA1 ARG 122 HB3 -0.04 -0.09 -0.07 -0.04 1.80 1.55 1u7gA1 ARG 122 HG2 -0.06 0.03 0.05 -0.04 1.67 1.64 1u7gA1 ARG 122 HG3 -0.09 -0.03 -0.14 -0.04 1.67 1.37 1u7gA1 ARG 122 HD2 -0.09 0.02 -0.09 -0.04 3.22 3.03 1u7gA1 ARG 122 HD3 -0.07 0.15 -0.23 -0.04 3.22 3.03 1u7gA1 ILE 123 H -0.03 0.43 -0.07 -0.55 8.25 8.03 1u7gA1 ILE 123 HA -0.03 0.34 1.00 -0.75 4.18 4.73 1u7gA1 ILE 123 HB -0.07 -0.00 -0.15 -0.04 1.89 1.63 1u7gA1 ILE 123 HG12 -0.00 -0.01 -0.17 -0.04 1.49 1.27 1u7gA1 ILE 123 HG13 -0.00 0.10 0.11 -0.04 1.21 1.37 1u7gA1 ILE 123 HG23 -0.05 -0.00 -0.12 -0.04 0.93 0.71 1u7gA1 ILE 123 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.67 1u7gA1 ARG 124 H 0.01 0.75 0.20 -0.55 8.46 8.86 1u7gA1 ARG 124 HA 0.06 0.02 0.48 -0.75 4.34 4.14 1u7gA1 ARG 124 HB2 0.04 0.01 0.03 -0.04 1.90 1.94 1u7gA1 ARG 124 HB3 0.07 -0.11 0.02 -0.04 1.80 1.74 1u7gA1 ARG 124 HG2 0.02 -0.12 -0.15 -0.04 1.67 1.38 1u7gA1 ARG 124 HG3 0.01 0.11 -0.68 -0.04 1.67 1.07 1u7gA1 ARG 124 HD2 0.01 -0.00 -0.10 -0.04 3.22 3.09 1u7gA1 ARG 124 HD3 0.02 0.43 -0.16 -0.04 3.22 3.47 1u7gA1 PHE 125 H 0.20 0.13 0.19 -0.55 8.34 8.31 1u7gA1 PHE 125 HA 0.02 0.09 0.37 -0.75 4.62 4.35 1u7gA1 PHE 125 HB2 0.01 0.04 0.18 -0.04 3.15 3.34 1u7gA1 PHE 125 HB3 0.02 0.02 0.16 -0.04 3.06 3.22 1u7gA1 PHE 125 HD2 0.02 0.03 -0.13 -0.04 7.28 7.15 1u7gA1 PHE 125 HE2 0.03 -0.01 -0.13 -0.04 7.38 7.23 1u7gA1 PHE 125 HZ 0.03 0.00 -0.04 -0.04 7.32 7.27 1u7gA1 PRO 126 HA 0.17 0.03 0.44 -0.51 4.44 4.57 1u7gA1 PRO 126 HB2 0.08 0.07 -0.09 -0.04 2.28 2.30 1u7gA1 PRO 126 HB3 0.11 0.02 0.09 -0.04 2.02 2.20 1u7gA1 PRO 126 HG2 0.08 0.11 -0.03 -0.04 2.03 2.16 1u7gA1 PRO 126 HG3 0.08 0.08 0.05 -0.04 2.03 2.20 1u7gA1 PRO 126 HD2 0.17 0.00 0.10 -0.04 3.68 3.91 1u7gA1 PRO 126 HD3 0.21 0.12 0.13 -0.04 3.65 4.06 1u7gA1 ALA 127 H 0.07 0.18 -0.57 -0.55 8.40 7.53 1u7gA1 ALA 127 HA 0.06 0.00 0.37 -0.75 4.34 4.02 1u7gA1 ALA 127 HB3 0.05 0.11 -0.02 -0.04 1.41 1.52 1u7gA1 VAL 128 H -0.02 0.58 -0.12 -0.55 8.24 8.14 1u7gA1 VAL 128 HA 0.08 0.03 0.44 -0.75 4.13 3.93 1u7gA1 VAL 128 HB -0.07 0.14 0.02 -0.04 2.12 2.16 1u7gA1 VAL 128 HG13 -0.30 0.07 -0.01 -0.04 0.97 0.69 1u7gA1 VAL 128 HG23 -0.01 -0.02 -0.04 -0.04 0.95 0.84 1u7gA1 LEU 129 H -0.04 0.42 -0.27 -0.55 8.37 7.94 1u7gA1 LEU 129 HA -0.01 0.01 0.40 -0.75 4.35 4.00 1u7gA1 LEU 129 HB2 0.05 0.16 0.14 -0.04 1.64 1.94 1u7gA1 LEU 129 HB3 0.04 -0.05 0.00 -0.04 1.64 1.59 1u7gA1 LEU 129 HG -0.18 0.20 0.03 -0.04 1.64 1.65 1u7gA1 LEU 129 HD13 0.25 -0.02 -0.04 -0.04 0.93 1.08 1u7gA1 LEU 129 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 1u7gA1 ILE 130 H 0.06 0.52 -0.09 -0.55 8.25 8.20 1u7gA1 ILE 130 HA 0.04 -0.00 0.48 -0.75 4.18 3.94 1u7gA1 ILE 130 HB 0.07 0.09 0.16 -0.04 1.89 2.17 1u7gA1 ILE 130 HG12 0.04 -0.05 0.00 -0.04 1.49 1.44 1u7gA1 ILE 130 HG13 0.05 0.04 0.07 -0.04 1.21 1.34 1u7gA1 ILE 130 HG23 0.04 -0.00 -0.19 -0.04 0.93 0.74 1u7gA1 ILE 130 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.80 1u7gA1 PHE 131 H 0.17 0.68 -0.16 -0.55 8.34 8.47 1u7gA1 PHE 131 HA -0.06 -0.01 0.32 -0.75 4.62 4.12 1u7gA1 PHE 131 HB2 -0.06 0.04 0.01 -0.04 3.15 3.10 1u7gA1 PHE 131 HB3 -0.05 0.09 0.13 -0.04 3.06 3.19 1u7gA1 PHE 131 HD2 -0.37 -0.01 -0.21 -0.04 7.28 6.65 1u7gA1 PHE 131 HE2 -0.73 0.03 0.02 -0.04 7.38 6.66 1u7gA1 PHE 131 HZ -0.89 0.00 -0.01 -0.04 7.32 6.38 1u7gA1 VAL 132 H 0.11 0.72 -0.17 -0.55 8.24 8.34 1u7gA1 VAL 132 HA -0.05 -0.04 0.40 -0.75 4.13 3.69 1u7gA1 VAL 132 HB 0.05 0.10 0.16 -0.04 2.12 2.38 1u7gA1 VAL 132 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.87 1u7gA1 VAL 132 HG23 0.13 0.02 0.02 -0.04 0.95 1.08 1u7gA1 VAL 133 H 0.02 0.59 -0.14 -0.55 8.24 8.16 1u7gA1 VAL 133 HA 0.06 -0.02 0.39 -0.75 4.13 3.81 1u7gA1 VAL 133 HB 0.02 0.13 0.17 -0.04 2.12 2.40 1u7gA1 VAL 133 HG13 0.06 -0.02 -0.11 -0.04 0.97 0.86 1u7gA1 VAL 133 HG23 0.05 0.05 0.05 -0.04 0.95 1.06 1u7gA1 VAL 134 H -0.06 0.63 -0.14 -0.55 8.24 8.12 1u7gA1 VAL 134 HA -0.03 0.01 0.31 -0.75 4.13 3.66 1u7gA1 VAL 134 HB -0.14 0.06 0.17 -0.04 2.12 2.17 1u7gA1 VAL 134 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.68 1u7gA1 VAL 134 HG23 -0.02 0.04 0.02 -0.04 0.95 0.94 1u7gA1 TRP 135 H -0.26 0.90 0.03 -0.55 7.97 8.10 1u7gA1 TRP 135 HA -0.17 0.02 0.39 -0.75 4.62 4.11 1u7gA1 TRP 135 HB2 -1.20 0.02 0.05 -0.04 3.23 2.07 1u7gA1 TRP 135 HB3 -0.76 0.05 0.07 -0.04 3.23 2.55 1u7gA1 TRP 135 HD1 -0.02 -0.02 -0.12 -0.04 7.22 7.02 1u7gA1 TRP 135 HE1 0.14 0.05 0.07 -0.04 10.20 10.41 1u7gA1 TRP 135 HE3 -0.04 0.05 -0.25 -0.04 7.59 7.31 1u7gA1 TRP 135 HZ2 0.13 0.07 -0.30 -0.04 7.44 7.30 1u7gA1 TRP 135 HZ3 0.07 0.01 -0.12 -0.04 7.13 7.05 1u7gA1 TRP 135 HH2 0.20 0.07 -0.16 -0.04 7.19 7.26 1u7gA1 LEU 136 H 0.11 0.89 0.00 -0.55 8.37 8.83 1u7gA1 LEU 136 HA 0.05 -0.04 0.52 -0.75 4.35 4.12 1u7gA1 LEU 136 HB2 0.15 -0.01 0.13 -0.04 1.64 1.87 1u7gA1 LEU 136 HB3 0.10 0.09 0.12 -0.04 1.64 1.91 1u7gA1 LEU 136 HG 0.19 -0.03 -0.17 -0.04 1.64 1.60 1u7gA1 LEU 136 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 1u7gA1 LEU 136 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.88 1u7gA1 THR 137 H 0.04 0.50 -0.31 -0.55 8.28 7.95 1u7gA1 THR 137 HA 0.18 -0.01 0.21 -0.75 4.39 4.02 1u7gA1 THR 137 HB 0.01 0.10 0.14 -0.04 4.32 4.52 1u7gA1 THR 137 HG23 -0.07 -0.03 -0.08 -0.04 1.22 0.99 1u7gA1 LEU 138 H -0.08 0.43 -0.10 -0.55 8.37 8.07 1u7gA1 LEU 138 HA 0.03 0.19 0.77 -0.75 4.35 4.59 1u7gA1 LEU 138 HB2 -0.06 0.07 0.05 -0.04 1.64 1.66 1u7gA1 LEU 138 HB3 -0.03 -0.06 0.09 -0.04 1.64 1.60 1u7gA1 LEU 138 HG -0.05 0.05 -0.01 -0.04 1.64 1.58 1u7gA1 LEU 138 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.77 1u7gA1 LEU 138 HD23 -0.08 0.02 -0.16 -0.04 0.89 0.63 1u7gA1 SER 139 H -0.35 0.45 -0.01 -0.55 8.46 7.99 1u7gA1 SER 139 HA 0.20 0.21 1.03 -0.75 4.49 5.19 1u7gA1 SER 139 HB2 -0.54 -0.07 0.04 -0.04 3.95 3.33 1u7gA1 SER 139 HB3 -2.20 0.07 0.16 -0.04 3.93 1.92 1u7gA1 TYR 140 H -0.76 0.45 0.24 -0.55 8.29 7.67 1u7gA1 TYR 140 HA -0.41 0.05 0.37 -0.75 4.56 3.81 1u7gA1 TYR 140 HB2 -0.51 -0.04 0.12 -0.04 3.06 2.59 1u7gA1 TYR 140 HB3 -0.14 0.10 0.24 -0.04 2.98 3.14 1u7gA1 TYR 140 HD2 0.14 0.03 -0.10 -0.04 7.15 7.19 1u7gA1 TYR 140 HE2 0.06 0.03 -0.13 -0.04 6.85 6.77 1u7gA1 ILE 141 H 0.03 0.57 -0.06 -0.55 8.25 8.25 1u7gA1 ILE 141 HA 0.15 -0.02 0.36 -0.75 4.18 3.93 1u7gA1 ILE 141 HB 0.09 0.26 0.12 -0.04 1.89 2.32 1u7gA1 ILE 141 HG12 0.30 -0.02 0.02 -0.04 1.49 1.75 1u7gA1 ILE 141 HG13 0.40 -0.02 0.01 -0.04 1.21 1.56 1u7gA1 ILE 141 HG23 0.07 -0.01 -0.25 -0.04 0.93 0.69 1u7gA1 ILE 141 HD13 0.23 -0.04 -0.10 -0.04 0.88 0.93 1u7gA1 PRO 142 HA 0.01 0.34 0.63 -0.51 4.44 4.91 1u7gA1 PRO 142 HB2 -0.40 -0.00 0.00 -0.04 2.28 1.84 1u7gA1 PRO 142 HB3 0.05 -0.03 0.11 -0.04 2.02 2.11 1u7gA1 PRO 142 HG2 0.32 0.17 -0.00 -0.04 2.03 2.48 1u7gA1 PRO 142 HG3 0.14 -0.01 0.03 -0.04 2.03 2.14 1u7gA1 PRO 142 HD2 -0.05 -0.08 -0.85 -0.04 3.68 2.66 1u7gA1 PRO 142 HD3 0.03 0.31 -0.12 -0.04 3.65 3.83 1u7gA1 ILE 143 H -0.42 0.61 -0.25 -0.55 8.25 7.64 1u7gA1 ILE 143 HA -0.52 -0.04 0.42 -0.75 4.18 3.29 1u7gA1 ILE 143 HB -0.45 0.14 0.14 -0.04 1.89 1.69 1u7gA1 ILE 143 HG12 -0.60 -0.10 -0.01 -0.04 1.49 0.74 1u7gA1 ILE 143 HG13 -0.85 0.07 0.05 -0.04 1.21 0.45 1u7gA1 ILE 143 HG23 -0.35 -0.05 -0.15 -0.04 0.93 0.35 1u7gA1 ILE 143 HD13 -0.12 -0.05 -0.02 -0.04 0.88 0.66 1u7gA1 ALA 144 H -0.48 0.81 -0.02 -0.55 8.40 8.16 1u7gA1 ALA 144 HA -0.54 -0.10 0.48 -0.75 4.34 3.42 1u7gA1 ALA 144 HB3 -0.20 -0.00 0.04 -0.04 1.41 1.21 1u7gA1 HIS 145 H -0.03 0.64 -0.20 -0.55 8.41 8.27 1u7gA1 HIS 145 HA -0.03 0.28 0.48 -0.75 4.63 4.61 1u7gA1 HIS 145 HB2 -0.03 0.07 0.18 -0.04 3.26 3.44 1u7gA1 HIS 145 HB3 -0.11 0.19 0.02 -0.04 3.20 3.25 1u7gA1 HIS 145 HD2 -0.17 -0.16 -0.62 -0.04 6.97 5.98 1u7gA1 HIS 145 HE1 -0.09 0.14 -0.07 -0.04 7.75 7.69 1u7gA1 VAL 147 HA -0.23 -0.23 0.34 -0.75 4.13 3.25 1u7gA1 VAL 147 HB -1.00 0.05 0.07 -0.04 2.12 1.20 1u7gA1 VAL 147 HG13 -0.56 -0.03 -0.12 -0.04 0.97 0.22 1u7gA1 VAL 147 HG23 -0.36 -0.01 0.06 -0.04 0.95 0.60 1u7gA1 TRP 148 H -0.14 0.84 -0.23 -0.55 7.97 7.89 1u7gA1 TRP 148 HA -0.07 0.17 0.98 -0.75 4.62 4.94 1u7gA1 TRP 148 HB2 -0.08 0.13 0.02 -0.04 3.23 3.26 1u7gA1 TRP 148 HB3 -0.05 -0.05 0.07 -0.04 3.23 3.16 1u7gA1 TRP 148 HD1 -0.05 0.13 -0.15 -0.04 7.22 7.11 1u7gA1 TRP 148 HE1 -0.03 0.33 -0.06 -0.04 10.20 10.40 1u7gA1 TRP 148 HE3 -0.14 0.06 -0.05 -0.04 7.59 7.41 1u7gA1 TRP 148 HZ2 0.02 -0.27 -0.71 -0.04 7.44 6.44 1u7gA1 TRP 148 HZ3 -0.11 -0.02 -0.09 -0.04 7.13 6.87 1u7gA1 TRP 148 HH2 0.11 0.06 -0.20 -0.04 7.19 7.11 1u7gA1 GLY 149 H -0.11 0.37 -0.06 -0.55 8.43 8.08 1u7gA1 GLY 149 HA2 0.01 0.11 0.81 -0.51 4.01 4.43 1u7gA1 GLY 149 HA3 -0.19 0.24 0.46 -0.51 4.01 4.02 1u7gA1 GLY 150 H -0.12 0.09 -0.22 -0.55 8.43 7.64 1u7gA1 GLY 150 HA2 -0.09 -0.04 0.20 -0.51 4.01 3.57 1u7gA1 GLY 150 HA3 -0.12 0.07 0.22 -0.51 4.01 3.67 1u7gA1 GLY 151 H -0.38 0.37 -0.25 -0.55 8.43 7.62 1u7gA1 GLY 151 HA2 -0.24 0.10 0.43 -0.51 4.01 3.79 1u7gA1 GLY 151 HA3 -0.31 0.16 0.22 -0.51 4.01 3.57 1u7gA1 LEU 152 H -0.38 0.67 0.25 -0.55 8.37 8.36 1u7gA1 LEU 152 HA -0.31 0.02 0.15 -0.75 4.35 3.45 1u7gA1 LEU 152 HB2 -0.62 0.00 0.12 -0.04 1.64 1.10 1u7gA1 LEU 152 HB3 -0.34 0.04 0.12 -0.04 1.64 1.41 1u7gA1 LEU 152 HG -0.62 -0.01 -0.21 -0.04 1.64 0.76 1u7gA1 LEU 152 HD13 -0.20 -0.01 0.01 -0.04 0.93 0.68 1u7gA1 LEU 152 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1u7gA1 LEU 153 H -0.26 0.23 -0.21 -0.55 8.37 7.57 1u7gA1 LEU 153 HA -0.24 0.06 0.35 -0.75 4.35 3.77 1u7gA1 LEU 153 HB2 -0.20 0.16 0.09 -0.04 1.64 1.64 1u7gA1 LEU 153 HB3 -0.12 -0.04 0.03 -0.04 1.64 1.47 1u7gA1 LEU 153 HG -0.22 -0.01 0.00 -0.04 1.64 1.37 1u7gA1 LEU 153 HD13 -0.17 0.02 0.03 -0.04 0.93 0.77 1u7gA1 LEU 153 HD23 -0.15 -0.01 -0.10 -0.04 0.89 0.60 1u7gA1 ALA 154 H -0.15 0.16 -0.18 -0.55 8.40 7.69 1u7gA1 ALA 154 HA 0.00 0.11 0.52 -0.75 4.34 4.21 1u7gA1 ALA 154 HB3 -0.04 0.10 0.01 -0.04 1.41 1.43 1u7gA1 SER 155 H -0.07 0.55 -0.43 -0.55 8.46 7.96 1u7gA1 SER 155 HA 0.03 0.03 0.31 -0.75 4.49 4.11 1u7gA1 SER 155 HB2 0.06 0.00 -0.01 -0.04 3.95 3.96 1u7gA1 SER 155 HB3 0.06 0.00 0.00 -0.04 3.93 3.96 1u7gA1 HIS 156 H 0.14 0.35 -0.23 -0.55 8.41 8.13 1u7gA1 HIS 156 HA 0.01 0.05 0.63 -0.75 4.63 4.57 1u7gA1 HIS 156 HB2 -0.02 0.04 0.13 -0.04 3.26 3.37 1u7gA1 HIS 156 HB3 -0.00 -0.09 0.12 -0.04 3.20 3.18 1u7gA1 HIS 156 HD2 -0.00 -0.06 -0.01 -0.04 6.97 6.86 1u7gA1 HIS 156 HE1 -0.04 -0.06 -0.04 -0.04 7.75 7.57 1u7gA1 GLY 157 H 0.07 0.44 -0.45 -0.55 8.43 7.95 1u7gA1 GLY 157 HA2 0.06 0.07 0.26 -0.51 4.01 3.89 1u7gA1 GLY 157 HA3 0.08 -0.00 0.48 -0.51 4.01 4.05 1u7gA1 ALA 158 H 0.04 0.40 -0.09 -0.55 8.40 8.21 1u7gA1 ALA 158 HA 0.03 -0.04 0.36 -0.75 4.34 3.93 1u7gA1 ALA 158 HB3 -0.00 -0.02 -0.08 -0.04 1.41 1.27 1u7gA1 LEU 159 H 0.05 0.12 0.15 -0.55 8.37 8.13 1u7gA1 LEU 159 HA 0.03 0.19 0.81 -0.75 4.35 4.63 1u7gA1 LEU 159 HB2 0.03 -0.02 0.08 -0.04 1.64 1.69 1u7gA1 LEU 159 HB3 -0.26 -0.00 -0.04 -0.04 1.64 1.30 1u7gA1 LEU 159 HG -0.02 0.08 0.00 -0.04 1.64 1.67 1u7gA1 LEU 159 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.80 1u7gA1 LEU 159 HD23 -0.48 0.01 -0.04 -0.04 0.89 0.34 1u7gA1 ASP 160 H 0.40 0.30 -0.11 -0.55 8.40 8.44 1u7gA1 ASP 160 HA 0.36 0.06 0.74 -0.75 4.63 5.03 1u7gA1 ASP 160 HB2 0.13 0.13 -0.29 -0.04 2.71 2.64 1u7gA1 ASP 160 HB3 0.14 0.14 0.01 -0.04 2.70 2.94 1u7gA1 PHE 161 H 0.61 0.82 0.30 -0.55 8.34 9.52 1u7gA1 PHE 161 HA 0.22 0.11 0.36 -0.75 4.62 4.56 1u7gA1 PHE 161 HB2 -0.14 0.04 0.01 -0.04 3.15 3.03 1u7gA1 PHE 161 HB3 0.12 0.06 0.04 -0.04 3.06 3.25 1u7gA1 PHE 161 HD2 -0.44 0.04 -0.10 -0.04 7.28 6.74 1u7gA1 PHE 161 HE2 -0.08 0.09 -0.07 -0.04 7.38 7.28 1u7gA1 PHE 161 HZ -0.04 -0.12 -0.13 -0.04 7.32 6.98 1u7gA1 ALA 162 H 0.53 0.09 -0.03 -0.55 8.40 8.44 1u7gA1 ALA 162 HA 0.09 0.32 0.91 -0.75 4.34 4.91 1u7gA1 ALA 162 HB3 0.44 0.03 0.00 -0.04 1.41 1.85 1u7gA1 GLY 163 H 0.57 -0.07 -0.19 -0.55 8.43 8.20 1u7gA1 GLY 163 HA2 0.21 -0.04 0.17 -0.51 4.01 3.84 1u7gA1 GLY 163 HA3 0.59 0.32 0.76 -0.51 4.01 5.17 1u7gA1 GLY 164 H 0.38 0.06 0.03 -0.55 8.43 8.36 1u7gA1 GLY 164 HA2 0.51 0.13 0.58 -0.51 4.01 4.72 1u7gA1 GLY 164 HA3 0.30 0.17 0.37 -0.51 4.01 4.34 1u7gA1 THR 165 H 0.09 0.04 -0.21 -0.55 8.28 7.64 1u7gA1 THR 165 HA 0.10 0.18 0.77 -0.75 4.39 4.69 1u7gA1 THR 165 HB -0.06 0.07 -0.10 -0.04 4.32 4.18 1u7gA1 THR 165 HG23 0.03 0.01 -0.14 -0.04 1.22 1.07 1u7gA1 VAL 166 H -0.25 0.03 -0.08 -0.55 8.24 7.39 1u7gA1 VAL 166 HA -0.28 0.10 0.12 -0.75 4.13 3.32 1u7gA1 VAL 166 HB -0.54 -0.03 -0.04 -0.04 2.12 1.48 1u7gA1 VAL 166 HG13 -0.60 0.03 -0.13 -0.04 0.97 0.23 1u7gA1 VAL 166 HG23 -1.25 0.02 -0.06 -0.04 0.95 -0.39 1u7gA1 VAL 167 H 0.09 0.26 -0.27 -0.55 8.24 7.78 1u7gA1 VAL 167 HA 0.26 0.17 0.84 -0.75 4.13 4.64 1u7gA1 VAL 167 HB -0.09 0.12 0.15 -0.04 2.12 2.26 1u7gA1 VAL 167 HG13 -0.20 -0.02 -0.15 -0.04 0.97 0.56 1u7gA1 VAL 167 HG23 0.44 0.00 -0.06 -0.04 0.95 1.29 1u7gA1 HIS 168 H 0.08 0.42 0.02 -0.55 8.41 8.38 1u7gA1 HIS 168 HA 0.32 0.05 0.06 -0.75 4.63 4.30 1u7gA1 HIS 168 HB2 0.27 0.10 0.25 -0.04 3.26 3.85 1u7gA1 HIS 168 HB3 0.35 0.04 0.05 -0.04 3.20 3.59 1u7gA1 HIS 168 HD2 0.39 -0.06 -0.17 -0.04 6.97 7.09 1u7gA1 HIS 168 HE1 -0.14 0.01 -0.11 -0.04 7.75 7.46 1u7gA1 ILE 169 H 0.28 0.66 0.17 -0.55 8.25 8.81 1u7gA1 ILE 169 HA 0.24 0.02 0.51 -0.75 4.18 4.20 1u7gA1 ILE 169 HB 0.16 0.05 0.20 -0.04 1.89 2.26 1u7gA1 ILE 169 HG12 0.19 0.02 0.05 -0.04 1.49 1.71 1u7gA1 ILE 169 HG13 0.23 0.13 0.11 -0.04 1.21 1.64 1u7gA1 ILE 169 HG23 0.15 -0.01 -0.12 -0.04 0.93 0.90 1u7gA1 ILE 169 HD13 0.13 -0.02 -0.23 -0.04 0.88 0.72 1u7gA1 ASN 170 H 0.20 0.48 -0.37 -0.55 8.53 8.30 1u7gA1 ASN 170 HA 0.31 -0.01 0.28 -0.75 4.76 4.58 1u7gA1 ASN 170 HB2 0.15 0.22 -0.01 -0.04 2.88 3.19 1u7gA1 ASN 170 HB3 0.39 0.12 -0.10 -0.04 2.79 3.16 1u7gA1 ASN 170 HD21 -0.30 -0.07 -0.20 -0.04 7.03 6.42 1u7gA1 ASN 170 HD22 -0.01 0.47 0.13 -0.04 7.74 8.29 1u7gA1 ALA 171 H 0.29 0.61 -0.26 -0.55 8.40 8.50 1u7gA1 ALA 171 HA -0.10 -0.01 0.37 -0.75 4.34 3.85 1u7gA1 ALA 171 HB3 0.12 0.00 0.07 -0.04 1.41 1.57 1u7gA1 ALA 172 H 0.21 0.66 -0.20 -0.55 8.40 8.53 1u7gA1 ALA 172 HA 0.10 -0.05 0.38 -0.75 4.34 4.01 1u7gA1 ALA 172 HB3 0.28 0.03 0.08 -0.04 1.41 1.76 1u7gA1 ILE 173 H 0.12 0.68 -0.19 -0.55 8.25 8.32 1u7gA1 ILE 173 HA 0.05 0.01 0.45 -0.75 4.18 3.94 1u7gA1 ILE 173 HB 0.19 0.12 0.09 -0.04 1.89 2.25 1u7gA1 ILE 173 HG12 0.15 0.22 0.07 -0.04 1.49 1.89 1u7gA1 ILE 173 HG13 0.14 -0.07 0.05 -0.04 1.21 1.29 1u7gA1 ILE 173 HG23 0.14 0.03 -0.06 -0.04 0.93 1.00 1u7gA1 ILE 173 HD13 0.11 -0.02 -0.04 -0.04 0.88 0.88 1u7gA1 ALA 174 H 0.04 0.56 -0.14 -0.55 8.40 8.32 1u7gA1 ALA 174 HA 0.07 0.00 0.43 -0.75 4.34 4.09 1u7gA1 ALA 174 HB3 -0.51 0.03 0.08 -0.04 1.41 0.96 1u7gA1 GLY 175 H -0.59 0.65 -0.26 -0.55 8.43 7.69 1u7gA1 GLY 175 HA2 -0.54 0.01 0.46 -0.51 4.01 3.43 1u7gA1 GLY 175 HA3 -2.44 0.06 0.30 -0.51 4.01 1.42 1u7gA1 LEU 176 H -0.32 0.69 -0.05 -0.55 8.37 8.15 1u7gA1 LEU 176 HA 0.05 0.02 0.49 -0.75 4.35 4.16 1u7gA1 LEU 176 HB2 0.02 0.06 0.16 -0.04 1.64 1.84 1u7gA1 LEU 176 HB3 0.06 -0.05 0.01 -0.04 1.64 1.62 1u7gA1 LEU 176 HG 0.13 0.06 0.06 -0.04 1.64 1.84 1u7gA1 LEU 176 HD13 0.14 -0.02 -0.13 -0.04 0.93 0.88 1u7gA1 LEU 176 HD23 0.21 -0.02 -0.04 -0.04 0.89 1.00 1u7gA1 VAL 177 H 0.00 0.72 -0.15 -0.55 8.24 8.26 1u7gA1 VAL 177 HA 0.11 0.03 0.53 -0.75 4.13 4.05 1u7gA1 VAL 177 HB 0.26 0.11 0.11 -0.04 2.12 2.56 1u7gA1 VAL 177 HG13 0.37 -0.02 -0.18 -0.04 0.97 1.10 1u7gA1 VAL 177 HG23 0.13 0.04 0.06 -0.04 0.95 1.15 1u7gA1 GLY 178 H -0.07 0.54 -0.20 -0.55 8.43 8.15 1u7gA1 GLY 178 HA2 -1.22 -0.03 0.43 -0.51 4.01 2.68 1u7gA1 GLY 178 HA3 -0.56 0.06 0.29 -0.51 4.01 3.30 1u7gA1 ALA 179 H -0.07 0.53 -0.14 -0.55 8.40 8.18 1u7gA1 ALA 179 HA -0.04 0.06 0.37 -0.75 4.34 3.98 1u7gA1 ALA 179 HB3 0.09 -0.00 0.07 -0.04 1.41 1.53 1u7gA1 TYR 180 H 0.10 0.37 -0.41 -0.55 8.29 7.80 1u7gA1 TYR 180 HA -0.02 0.02 0.42 -0.75 4.56 4.23 1u7gA1 TYR 180 HB2 0.01 -0.01 0.09 -0.04 3.06 3.11 1u7gA1 TYR 180 HB3 -0.00 0.11 0.19 -0.04 2.98 3.24 1u7gA1 TYR 180 HD2 0.04 0.02 -0.06 -0.04 7.15 7.10 1u7gA1 TYR 180 HE2 0.04 -0.04 -0.03 -0.04 6.85 6.77 1u7gA1 LEU 181 H -0.08 0.43 -0.18 -0.55 8.37 7.99 1u7gA1 LEU 181 HA -0.21 0.05 0.49 -0.75 4.35 3.93 1u7gA1 LEU 181 HB2 -0.29 0.06 0.08 -0.04 1.64 1.44 1u7gA1 LEU 181 HB3 -0.12 -0.12 0.02 -0.04 1.64 1.38 1u7gA1 LEU 181 HG 0.23 0.15 0.01 -0.04 1.64 1.99 1u7gA1 LEU 181 HD13 0.13 -0.04 -0.05 -0.04 0.93 0.93 1u7gA1 LEU 181 HD23 0.23 -0.02 -0.04 -0.04 0.89 1.02 1u7gA1 ILE 182 H -0.18 0.51 -0.26 -0.55 8.25 7.77 1u7gA1 ILE 182 HA -0.13 0.02 0.89 -0.75 4.18 4.20 1u7gA1 ILE 182 HB -0.18 0.05 0.09 -0.04 1.89 1.81 1u7gA1 ILE 182 HG12 -0.22 -0.09 -0.14 -0.04 1.49 1.00 1u7gA1 ILE 182 HG13 -0.39 0.00 -0.06 -0.04 1.21 0.72 1u7gA1 ILE 182 HG23 -0.10 0.03 -0.11 -0.04 0.93 0.70 1u7gA1 ILE 182 HD13 -0.34 -0.02 -0.10 -0.04 0.88 0.37 1u7gA1 GLY 183 H -0.09 0.05 0.13 -0.55 8.43 7.97 1u7gA1 GLY 183 HA2 -0.08 0.18 0.41 -0.51 4.01 4.02 1u7gA1 GLY 183 HA3 -0.07 -0.06 0.30 -0.51 4.01 3.67 1u7gA1 LYS 184 H -0.05 0.25 0.14 -0.55 8.42 8.20 1u7gA1 LYS 184 HA -0.04 0.12 0.76 -0.75 4.32 4.40 1u7gA1 LYS 184 HB2 -0.04 0.12 -0.12 -0.04 1.87 1.79 1u7gA1 LYS 184 HB3 -0.03 -0.01 0.03 -0.04 1.79 1.74 1u7gA1 LYS 184 HG2 -0.03 0.02 -0.47 -0.04 1.46 0.94 1u7gA1 LYS 184 HG3 -0.03 -0.01 -0.00 -0.04 1.46 1.38 1u7gA1 LYS 184 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 1u7gA1 LYS 184 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.58 1u7gA1 LYS 184 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.86 1u7gA1 LYS 184 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1u7gA1 ARG 185 H -0.04 0.16 0.09 -0.55 8.46 8.11 1u7gA1 ARG 185 HA -0.04 0.09 0.65 -0.75 4.34 4.28 1u7gA1 ARG 185 HB2 -0.06 0.02 0.05 -0.04 1.90 1.87 1u7gA1 ARG 185 HB3 -0.06 0.01 0.13 -0.04 1.80 1.83 1u7gA1 ARG 185 HG2 -0.09 -0.05 -0.17 -0.04 1.67 1.32 1u7gA1 ARG 185 HG3 -0.11 0.07 -0.60 -0.04 1.67 0.99 1u7gA1 ARG 185 HD2 -0.11 -0.02 -0.05 -0.04 3.22 3.01 1u7gA1 ARG 185 HD3 -0.19 -0.03 -0.11 -0.04 3.22 2.84 1u7gA1 VAL 186 H -0.03 0.19 0.16 -0.55 8.24 8.01 1u7gA1 VAL 186 HA -0.04 0.13 0.85 -0.75 4.13 4.33 1u7gA1 VAL 186 HB -0.00 -0.04 0.14 -0.04 2.12 2.18 1u7gA1 VAL 186 HG13 -0.01 0.04 -0.19 -0.04 0.97 0.77 1u7gA1 VAL 186 HG23 -0.03 0.05 -0.02 -0.04 0.95 0.90 1u7gA1 GLY 187 H -0.05 0.18 0.10 -0.55 8.43 8.11 1u7gA1 GLY 187 HA2 -0.23 0.02 0.30 -0.51 4.01 3.59 1u7gA1 GLY 187 HA3 -0.08 0.03 0.27 -0.51 4.01 3.72 1u7gA1 PHE 188 H -0.31 0.09 0.17 -0.55 8.34 7.73 1u7gA1 PHE 188 HA -0.02 0.07 0.51 -0.75 4.62 4.43 1u7gA1 PHE 188 HB2 -0.01 -0.02 0.17 -0.04 3.15 3.25 1u7gA1 PHE 188 HB3 -0.01 0.02 0.05 -0.04 3.06 3.07 1u7gA1 PHE 188 HD2 -0.01 0.02 0.02 -0.04 7.28 7.27 1u7gA1 PHE 188 HE2 -0.01 0.02 0.02 -0.04 7.38 7.37 1u7gA1 PHE 188 HZ -0.01 0.01 0.02 -0.04 7.32 7.29 1u7gA1 GLY 189 H 0.10 0.16 0.22 -0.55 8.43 8.36 1u7gA1 GLY 189 HA2 0.03 -0.00 0.38 -0.51 4.01 3.91 1u7gA1 GLY 189 HA3 0.05 0.17 0.64 -0.51 4.01 4.36 1u7gA1 LYS 190 H 0.05 0.52 -0.30 -0.55 8.42 8.13 1u7gA1 LYS 190 HA 0.01 0.22 0.86 -0.75 4.32 4.65 1u7gA1 LYS 190 HB2 -0.00 0.06 0.02 -0.04 1.87 1.91 1u7gA1 LYS 190 HB3 -0.00 -0.00 0.16 -0.04 1.79 1.91 1u7gA1 LYS 190 HG2 0.02 0.07 -0.43 -0.04 1.46 1.08 1u7gA1 LYS 190 HG3 -0.01 -0.09 -0.07 -0.04 1.46 1.25 1u7gA1 LYS 190 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1u7gA1 LYS 190 HD3 0.01 0.10 -0.10 -0.04 1.68 1.65 1u7gA1 LYS 190 HE2 0.00 -0.09 0.02 -0.04 2.99 2.88 1u7gA1 LYS 190 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1u7gA1 GLU 191 H -0.01 0.05 -0.26 -0.55 8.60 7.84 1u7gA1 GLU 191 HA -0.05 0.18 0.46 -0.75 4.29 4.13 1u7gA1 GLU 191 HB2 -0.03 -0.03 0.04 -0.04 2.09 2.03 1u7gA1 GLU 191 HB3 -0.04 0.09 0.17 -0.04 1.99 2.17 1u7gA1 GLU 191 HG2 0.00 0.06 0.05 -0.04 2.34 2.41 1u7gA1 GLU 191 HG3 0.01 0.09 -0.01 -0.04 2.34 2.40 1u7gA1 ALA 192 H -0.05 0.17 -0.24 -0.55 8.40 7.72 1u7gA1 ALA 192 HA -0.23 0.11 0.94 -0.75 4.34 4.41 1u7gA1 ALA 192 HB3 -0.04 0.00 -0.02 -0.04 1.41 1.30 1u7gA1 PHE 193 H -0.26 0.06 0.09 -0.55 8.34 7.68 1u7gA1 PHE 193 HA -0.02 0.13 0.34 -0.75 4.62 4.31 1u7gA1 PHE 193 HB2 -0.03 -0.10 0.02 -0.04 3.15 3.00 1u7gA1 PHE 193 HB3 -0.05 0.14 -0.06 -0.04 3.06 3.05 1u7gA1 PHE 193 HD2 -0.03 0.05 -0.00 -0.04 7.28 7.26 1u7gA1 PHE 193 HE2 -0.02 0.03 -0.15 -0.04 7.38 7.20 1u7gA1 PHE 193 HZ -0.01 0.11 -0.20 -0.04 7.32 7.18 1u7gA1 LYS 194 H 0.15 0.19 0.11 -0.55 8.42 8.32 1u7gA1 LYS 194 HA 0.06 0.16 0.47 -0.75 4.32 4.26 1u7gA1 LYS 194 HB2 0.06 0.08 0.13 -0.04 1.87 2.09 1u7gA1 LYS 194 HB3 0.07 0.02 0.16 -0.04 1.79 2.01 1u7gA1 LYS 194 HG2 0.10 -0.26 -0.06 -0.04 1.46 1.20 1u7gA1 LYS 194 HG3 0.05 0.07 0.08 -0.04 1.46 1.62 1u7gA1 LYS 194 HD2 0.05 0.03 0.04 -0.04 1.69 1.76 1u7gA1 LYS 194 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1u7gA1 LYS 194 HE2 0.01 0.03 0.04 -0.04 2.99 3.03 1u7gA1 LYS 194 HE3 0.03 0.06 0.05 -0.04 2.99 3.08 1u7gA1 PRO 195 HA 0.01 0.06 0.37 -0.51 4.44 4.37 1u7gA1 PRO 195 HB2 0.02 0.01 0.06 -0.04 2.28 2.34 1u7gA1 PRO 195 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1u7gA1 PRO 195 HG2 0.02 0.03 0.11 -0.04 2.03 2.15 1u7gA1 PRO 195 HG3 0.03 0.08 0.11 -0.04 2.03 2.21 1u7gA1 PRO 195 HD2 0.04 0.03 0.24 -0.04 3.68 3.96 1u7gA1 PRO 195 HD3 0.05 0.38 0.35 -0.04 3.65 4.39 1u7gA1 HIS 196 H 0.13 0.11 -0.18 -0.55 8.41 7.93 1u7gA1 HIS 196 HA -0.02 0.04 0.36 -0.75 4.63 4.27 1u7gA1 HIS 196 HB2 -0.01 -0.02 0.11 -0.04 3.26 3.30 1u7gA1 HIS 196 HB3 -0.00 0.02 0.01 -0.04 3.20 3.18 1u7gA1 HIS 196 HD2 -0.01 -0.02 0.05 -0.04 6.97 6.94 1u7gA1 HIS 196 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.70 1u7gA1 ASN 197 H 0.05 0.33 -0.39 -0.55 8.53 7.98 1u7gA1 ASN 197 HA -0.03 0.07 0.66 -0.75 4.76 4.71 1u7gA1 ASN 197 HB2 0.01 0.19 0.11 -0.04 2.88 3.15 1u7gA1 ASN 197 HB3 -0.01 0.05 0.20 -0.04 2.79 2.99 1u7gA1 ASN 197 HD21 0.06 -0.16 0.04 -0.04 7.03 6.93 1u7gA1 ASN 197 HD22 0.05 0.13 0.02 -0.04 7.74 7.89 1u7gA1 LEU 198 H -0.06 0.38 -0.15 -0.55 8.37 7.99 1u7gA1 LEU 198 HA -0.13 0.13 0.48 -0.75 4.35 4.07 1u7gA1 LEU 198 HB2 -0.07 0.11 0.13 -0.04 1.64 1.77 1u7gA1 LEU 198 HB3 -0.09 -0.18 0.02 -0.04 1.64 1.35 1u7gA1 LEU 198 HG -0.03 0.17 -0.02 -0.04 1.64 1.71 1u7gA1 LEU 198 HD13 -0.02 -0.05 -0.03 -0.04 0.93 0.78 1u7gA1 LEU 198 HD23 -0.17 0.02 -0.09 -0.04 0.89 0.61 1u7gA1 PRO 199 HA 0.01 -0.03 0.41 -0.51 4.44 4.32 1u7gA1 PRO 199 HB2 -0.07 0.08 0.08 -0.04 2.28 2.33 1u7gA1 PRO 199 HB3 -0.05 -0.03 0.10 -0.04 2.02 2.00 1u7gA1 PRO 199 HG2 -0.16 0.05 0.06 -0.04 2.03 1.94 1u7gA1 PRO 199 HG3 -0.12 -0.05 0.02 -0.04 2.03 1.84 1u7gA1 PRO 199 HD2 -0.16 0.32 -0.17 -0.04 3.68 3.63 1u7gA1 PRO 199 HD3 -0.12 0.14 -0.00 -0.04 3.65 3.63 1u7gA1 VAL 201 HA -0.30 0.03 0.38 -0.75 4.13 3.49 1u7gA1 VAL 201 HB -0.21 0.05 0.08 -0.04 2.12 2.00 1u7gA1 VAL 201 HG13 -0.57 -0.03 -0.13 -0.04 0.97 0.20 1u7gA1 VAL 201 HG23 -0.39 0.08 -0.02 -0.04 0.95 0.59 1u7gA1 PHE 202 H 0.06 0.65 -0.64 -0.55 8.34 7.85 1u7gA1 PHE 202 HA -0.08 -0.04 0.51 -0.75 4.62 4.26 1u7gA1 PHE 202 HB2 -0.10 -0.05 0.04 -0.04 3.15 3.00 1u7gA1 PHE 202 HB3 -0.08 0.18 0.13 -0.04 3.06 3.25 1u7gA1 PHE 202 HD2 -0.07 0.04 -0.05 -0.04 7.28 7.15 1u7gA1 PHE 202 HE2 -0.05 -0.01 -0.05 -0.04 7.38 7.24 1u7gA1 PHE 202 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.21 1u7gA1 THR 203 H 0.05 0.71 0.37 -0.55 8.28 8.86 1u7gA1 THR 203 HA -0.28 0.01 0.46 -0.75 4.39 3.82 1u7gA1 THR 203 HB -0.02 0.00 -0.02 -0.04 4.32 4.24 1u7gA1 THR 203 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.03 1u7gA1 GLY 204 H -0.06 0.23 -0.33 -0.55 8.43 7.72 1u7gA1 GLY 204 HA2 -0.10 0.04 0.51 -0.51 4.01 3.95 1u7gA1 GLY 204 HA3 0.03 0.08 0.22 -0.51 4.01 3.83 1u7gA1 THR 205 H -0.01 0.74 -0.13 -0.55 8.28 8.33 1u7gA1 THR 205 HA -0.07 0.01 0.42 -0.75 4.39 3.98 1u7gA1 THR 205 HB -0.21 0.12 0.19 -0.04 4.32 4.37 1u7gA1 THR 205 HG23 -0.13 -0.04 -0.02 -0.04 1.22 0.99 1u7gA1 ALA 206 H -0.39 0.62 -0.19 -0.55 8.40 7.90 1u7gA1 ALA 206 HA -0.14 -0.02 0.37 -0.75 4.34 3.80 1u7gA1 ALA 206 HB3 -0.41 0.03 0.11 -0.04 1.41 1.10 1u7gA1 ILE 207 H -0.19 0.55 -0.13 -0.55 8.25 7.93 1u7gA1 ILE 207 HA -0.21 -0.01 0.48 -0.75 4.18 3.69 1u7gA1 ILE 207 HB -0.32 0.07 0.17 -0.04 1.89 1.78 1u7gA1 ILE 207 HG12 -0.31 -0.05 0.03 -0.04 1.49 1.12 1u7gA1 ILE 207 HG13 -0.18 0.09 0.07 -0.04 1.21 1.16 1u7gA1 ILE 207 HG23 -1.25 -0.01 -0.08 -0.04 0.93 -0.45 1u7gA1 ILE 207 HD13 -0.20 -0.01 -0.07 -0.04 0.88 0.56 1u7gA1 LEU 208 H -0.15 0.71 -0.13 -0.55 8.37 8.25 1u7gA1 LEU 208 HA -0.13 0.04 0.39 -0.75 4.35 3.89 1u7gA1 LEU 208 HB2 -0.07 0.12 0.12 -0.04 1.64 1.77 1u7gA1 LEU 208 HB3 0.15 -0.06 -0.09 -0.04 1.64 1.60 1u7gA1 LEU 208 HG -0.21 0.04 -0.10 -0.04 1.64 1.33 1u7gA1 LEU 208 HD13 -0.54 -0.03 -0.17 -0.04 0.93 0.15 1u7gA1 LEU 208 HD23 -0.26 -0.01 -0.10 -0.04 0.89 0.48 1u7gA1 TYR 209 H 0.10 0.64 -0.21 -0.55 8.29 8.27 1u7gA1 TYR 209 HA -0.06 -0.00 0.39 -0.75 4.56 4.14 1u7gA1 TYR 209 HB2 -0.12 0.01 0.07 -0.04 3.06 2.97 1u7gA1 TYR 209 HB3 -0.05 0.17 0.21 -0.04 2.98 3.27 1u7gA1 TYR 209 HD2 -0.10 0.03 -0.04 -0.04 7.15 7.01 1u7gA1 TYR 209 HE2 0.04 0.01 -0.07 -0.04 6.85 6.79 1u7gA1 ILE 210 H 0.13 0.63 -0.02 -0.55 8.25 8.44 1u7gA1 ILE 210 HA 0.19 -0.01 0.40 -0.75 4.18 4.02 1u7gA1 ILE 210 HB 0.19 0.10 0.18 -0.04 1.89 2.32 1u7gA1 ILE 210 HG12 0.24 0.25 0.12 -0.04 1.49 2.06 1u7gA1 ILE 210 HG13 0.18 -0.05 0.02 -0.04 1.21 1.32 1u7gA1 ILE 210 HG23 0.21 -0.02 -0.06 -0.04 0.93 1.02 1u7gA1 ILE 210 HD13 0.17 -0.03 -0.03 -0.04 0.88 0.96 1u7gA1 GLY 211 H 0.05 0.72 -0.14 -0.55 8.43 8.51 1u7gA1 GLY 211 HA2 0.18 -0.08 0.39 -0.51 4.01 3.99 1u7gA1 GLY 211 HA3 0.05 0.24 0.32 -0.51 4.01 4.11 1u7gA1 TRP 212 H 0.10 0.42 -0.55 -0.55 7.97 7.39 1u7gA1 TRP 212 HA -0.14 -0.01 0.28 -0.75 4.62 3.99 1u7gA1 TRP 212 HB2 -0.32 0.34 0.18 -0.04 3.23 3.39 1u7gA1 TRP 212 HB3 -0.55 0.01 -0.04 -0.04 3.23 2.60 1u7gA1 TRP 212 HD1 -0.06 -0.15 0.06 -0.04 7.22 7.03 1u7gA1 TRP 212 HE1 -0.02 0.00 -0.09 -0.04 10.20 10.06 1u7gA1 TRP 212 HE3 -0.27 0.17 -0.25 -0.04 7.59 7.19 1u7gA1 TRP 212 HZ2 -0.30 -0.00 -0.28 -0.04 7.44 6.83 1u7gA1 TRP 212 HZ3 -0.27 -0.03 -0.11 -0.04 7.13 6.68 1u7gA1 TRP 212 HH2 -0.26 -0.02 -0.12 -0.04 7.19 6.76 1u7gA1 PHE 213 H 0.00 0.50 -0.43 -0.55 8.34 7.86 1u7gA1 PHE 213 HA -0.11 0.02 0.62 -0.75 4.62 4.39 1u7gA1 PHE 213 HB2 -0.08 0.20 0.11 -0.04 3.15 3.35 1u7gA1 PHE 213 HB3 -0.20 -0.09 0.02 -0.04 3.06 2.75 1u7gA1 PHE 213 HD2 -0.90 0.04 0.13 -0.04 7.28 6.52 1u7gA1 PHE 213 HE2 -1.02 0.02 -0.05 -0.04 7.38 6.29 1u7gA1 PHE 213 HZ -0.33 -0.05 -0.10 -0.04 7.32 6.80 1u7gA1 GLY 214 H 0.19 0.47 -0.14 -0.55 8.43 8.40 1u7gA1 GLY 214 HA2 0.11 -0.05 0.50 -0.51 4.01 4.06 1u7gA1 GLY 214 HA3 0.15 0.16 0.39 -0.51 4.01 4.21 1u7gA1 PHE 215 H 0.22 0.29 -0.24 -0.55 8.34 8.06 1u7gA1 PHE 215 HA 0.09 0.06 0.34 -0.75 4.62 4.36 1u7gA1 PHE 215 HB2 -0.46 0.04 0.02 -0.04 3.15 2.72 1u7gA1 PHE 215 HB3 -0.26 0.08 0.17 -0.04 3.06 3.00 1u7gA1 PHE 215 HD2 -0.50 0.00 -0.17 -0.04 7.28 6.57 1u7gA1 PHE 215 HE2 -0.31 -0.07 -0.10 -0.04 7.38 6.86 1u7gA1 PHE 215 HZ -0.23 -0.09 -0.03 -0.04 7.32 6.93 1u7gA1 ASN 216 H 0.43 0.72 -0.04 -0.55 8.53 9.10 1u7gA1 ASN 216 HA 0.50 0.10 0.45 -0.75 4.76 5.06 1u7gA1 ASN 216 HB2 0.25 0.09 0.15 -0.04 2.88 3.32 1u7gA1 ASN 216 HB3 0.26 -0.05 -0.10 -0.04 2.79 2.86 1u7gA1 ASN 216 HD21 0.12 0.04 -0.11 -0.04 7.03 7.05 1u7gA1 ASN 216 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.65 1u7gA1 ALA 217 H 0.30 0.50 0.03 -0.55 8.40 8.68 1u7gA1 ALA 217 HA 0.34 0.00 0.43 -0.75 4.34 4.37 1u7gA1 ALA 217 HB3 0.51 0.00 0.10 -0.04 1.41 1.99 1u7gA1 GLY 218 H 0.23 0.40 -0.31 -0.55 8.43 8.20 1u7gA1 GLY 218 HA2 -0.19 -0.11 0.40 -0.51 4.01 3.60 1u7gA1 GLY 218 HA3 -0.14 0.24 0.30 -0.51 4.01 3.89 1u7gA1 SER 219 H 0.25 0.33 -0.66 -0.55 8.46 7.84 1u7gA1 SER 219 HA -0.18 0.05 0.51 -0.75 4.49 4.11 1u7gA1 SER 219 HB2 0.13 0.13 0.08 -0.04 3.95 4.25 1u7gA1 SER 219 HB3 -0.60 0.14 0.11 -0.04 3.93 3.55 1u7gA1 ALA 220 H 0.22 0.43 -0.43 -0.55 8.40 8.07 1u7gA1 ALA 220 HA 0.14 0.09 0.59 -0.75 4.34 4.40 1u7gA1 ALA 220 HB3 0.23 -0.02 0.10 -0.04 1.41 1.68 1u7gA1 GLY 221 H -0.08 0.53 -0.22 -0.55 8.43 8.12 1u7gA1 GLY 221 HA2 -0.18 0.08 0.30 -0.51 4.01 3.69 1u7gA1 GLY 221 HA3 -0.09 0.10 0.44 -0.51 4.01 3.95 1u7gA1 THR 222 H 0.12 0.26 -0.21 -0.55 8.28 7.90 1u7gA1 THR 222 HA 0.05 0.05 0.62 -0.75 4.39 4.35 1u7gA1 THR 222 HB -0.01 0.15 -0.16 -0.04 4.32 4.26 1u7gA1 THR 222 HG23 0.01 0.04 -0.21 -0.04 1.22 1.02 1u7gA1 ALA 223 H -0.11 0.14 0.02 -0.55 8.40 7.91 1u7gA1 ALA 223 HA -0.81 0.16 0.67 -0.75 4.34 3.60 1u7gA1 ALA 223 HB3 -0.53 0.01 0.11 -0.04 1.41 0.96 1u7gA1 ASN 224 H -0.11 0.36 -0.14 -0.55 8.53 8.08 1u7gA1 ASN 224 HA -0.09 0.27 0.84 -0.75 4.76 5.03 1u7gA1 ASN 224 HB2 -0.03 -0.02 0.18 -0.04 2.88 2.96 1u7gA1 ASN 224 HB3 -0.04 0.06 -0.16 -0.04 2.79 2.61 1u7gA1 ASN 224 HD21 0.04 0.15 0.04 -0.04 7.03 7.21 1u7gA1 ASN 224 HD22 0.01 0.07 0.02 -0.04 7.74 7.80 1u7gA1 GLU 225 H -0.03 0.22 0.18 -0.55 8.60 8.43 1u7gA1 GLU 225 HA -0.03 0.13 0.31 -0.75 4.29 3.94 1u7gA1 GLU 225 HB2 -0.02 0.05 0.12 -0.04 2.09 2.21 1u7gA1 GLU 225 HB3 -0.02 0.02 0.13 -0.04 1.99 2.08 1u7gA1 GLU 225 HG2 -0.00 0.08 -0.22 -0.04 2.34 2.16 1u7gA1 GLU 225 HG3 -0.00 0.07 -0.01 -0.04 2.34 2.36 1u7gA1 ILE 226 H 0.01 0.05 -0.11 -0.55 8.25 7.65 1u7gA1 ILE 226 HA -0.03 0.20 0.70 -0.75 4.18 4.30 1u7gA1 ILE 226 HB 0.09 -0.01 0.12 -0.04 1.89 2.05 1u7gA1 ILE 226 HG12 0.03 -0.16 0.08 -0.04 1.49 1.40 1u7gA1 ILE 226 HG13 0.07 0.12 0.07 -0.04 1.21 1.43 1u7gA1 ILE 226 HG23 0.01 0.07 0.04 -0.04 0.93 1.01 1u7gA1 ILE 226 HD13 0.01 0.04 -0.00 -0.04 0.88 0.89 1u7gA1 ALA 227 H 0.04 0.01 -0.09 -0.55 8.40 7.82 1u7gA1 ALA 227 HA 0.21 0.18 0.62 -0.75 4.34 4.60 1u7gA1 ALA 227 HB3 0.05 0.08 0.20 -0.04 1.41 1.70 1u7gA1 ALA 228 H -0.00 0.37 -0.26 -0.55 8.40 7.96 1u7gA1 ALA 228 HA 0.06 0.03 0.32 -0.75 4.34 3.99 1u7gA1 ALA 228 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1u7gA1 LEU 229 H 0.01 0.51 -0.14 -0.55 8.37 8.21 1u7gA1 LEU 229 HA 0.03 -0.06 0.51 -0.75 4.35 4.07 1u7gA1 LEU 229 HB2 -0.02 -0.02 0.21 -0.04 1.64 1.77 1u7gA1 LEU 229 HB3 -0.06 0.12 0.29 -0.04 1.64 1.94 1u7gA1 LEU 229 HG -0.07 0.16 -0.17 -0.04 1.64 1.52 1u7gA1 LEU 229 HD13 -0.00 -0.02 0.10 -0.04 0.93 0.97 1u7gA1 LEU 229 HD23 -0.07 0.04 -0.06 -0.04 0.89 0.76 1u7gA1 ALA 230 H 0.01 0.63 -0.18 -0.55 8.40 8.31 1u7gA1 ALA 230 HA -0.06 0.13 0.16 -0.75 4.34 3.82 1u7gA1 ALA 230 HB3 0.01 0.00 -0.09 -0.04 1.41 1.29 1u7gA1 PHE 231 H 0.29 0.59 -0.24 -0.55 8.34 8.43 1u7gA1 PHE 231 HA 0.35 -0.01 0.44 -0.75 4.62 4.65 1u7gA1 PHE 231 HB2 0.17 0.12 0.14 -0.04 3.15 3.54 1u7gA1 PHE 231 HB3 0.09 0.08 0.16 -0.04 3.06 3.35 1u7gA1 PHE 231 HD2 0.16 0.01 -0.19 -0.04 7.28 7.22 1u7gA1 PHE 231 HE2 -0.18 -0.01 -0.04 -0.04 7.38 7.12 1u7gA1 PHE 231 HZ -0.61 0.00 -0.02 -0.04 7.32 6.65 1u7gA1 VAL 232 H 0.26 0.68 0.00 -0.55 8.24 8.63 1u7gA1 VAL 232 HA 0.27 -0.03 0.51 -0.75 4.13 4.13 1u7gA1 VAL 232 HB 0.09 0.15 0.20 -0.04 2.12 2.52 1u7gA1 VAL 232 HG13 0.07 -0.03 -0.08 -0.04 0.97 0.89 1u7gA1 VAL 232 HG23 0.10 0.02 0.07 -0.04 0.95 1.10 1u7gA1 ASN 233 H 0.08 0.83 -0.12 -0.55 8.53 8.77 1u7gA1 ASN 233 HA 0.02 -0.10 0.41 -0.75 4.76 4.35 1u7gA1 ASN 233 HB2 -0.00 0.19 0.10 -0.04 2.88 3.13 1u7gA1 ASN 233 HB3 -0.01 -0.10 -0.02 -0.04 2.79 2.62 1u7gA1 ASN 233 HD21 -0.02 0.23 -0.13 -0.04 7.03 7.07 1u7gA1 ASN 233 HD22 -0.05 0.41 0.04 -0.04 7.74 8.10 1u7gA1 THR 234 H 0.05 0.55 -0.35 -0.55 8.28 7.98 1u7gA1 THR 234 HA -0.15 0.02 0.49 -0.75 4.39 4.01 1u7gA1 THR 234 HB -0.19 0.13 0.19 -0.04 4.32 4.41 1u7gA1 THR 234 HG23 -0.82 -0.03 -0.13 -0.04 1.22 0.20 1u7gA1 VAL 235 H 0.20 0.52 -0.06 -0.55 8.24 8.35 1u7gA1 VAL 235 HA 0.34 0.01 0.36 -0.75 4.13 4.09 1u7gA1 VAL 235 HB 0.19 0.13 0.20 -0.04 2.12 2.60 1u7gA1 VAL 235 HG13 0.17 -0.03 -0.12 -0.04 0.97 0.94 1u7gA1 VAL 235 HG23 0.35 0.05 0.05 -0.04 0.95 1.36 1u7gA1 VAL 236 H 0.07 0.64 -0.13 -0.55 8.24 8.27 1u7gA1 VAL 236 HA 0.04 -0.00 0.35 -0.75 4.13 3.76 1u7gA1 VAL 236 HB 0.02 0.06 0.11 -0.04 2.12 2.26 1u7gA1 VAL 236 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 1u7gA1 VAL 236 HG23 0.05 0.01 0.02 -0.04 0.95 0.99 1u7gA1 ALA 237 H -0.02 0.76 -0.09 -0.55 8.40 8.50 1u7gA1 ALA 237 HA -0.05 0.07 0.34 -0.75 4.34 3.95 1u7gA1 ALA 237 HB3 -0.08 0.01 0.07 -0.04 1.41 1.36 1u7gA1 THR 238 H -0.06 0.58 -0.32 -0.55 8.28 7.93 1u7gA1 THR 238 HA -0.15 -0.01 0.45 -0.75 4.39 3.93 1u7gA1 THR 238 HB 0.04 0.09 0.12 -0.04 4.32 4.52 1u7gA1 THR 238 HG23 -0.25 -0.00 -0.02 -0.04 1.22 0.91 1u7gA1 ALA 239 H -0.01 0.58 -0.17 -0.55 8.40 8.26 1u7gA1 ALA 239 HA -0.04 -0.03 0.39 -0.75 4.34 3.91 1u7gA1 ALA 239 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1u7gA1 ALA 240 H -0.02 0.70 -0.12 -0.55 8.40 8.42 1u7gA1 ALA 240 HA -0.00 -0.02 0.44 -0.75 4.34 4.00 1u7gA1 ALA 240 HB3 -0.03 0.01 0.17 -0.04 1.41 1.53 1u7gA1 ALA 241 H -0.02 0.58 -0.29 -0.55 8.40 8.13 1u7gA1 ALA 241 HA 0.07 0.06 0.49 -0.75 4.34 4.20 1u7gA1 ALA 241 HB3 0.00 0.02 0.18 -0.04 1.41 1.58 1u7gA1 ILE 242 H -0.01 0.68 -0.13 -0.55 8.25 8.23 1u7gA1 ILE 242 HA 0.02 -0.03 0.52 -0.75 4.18 3.94 1u7gA1 ILE 242 HB -0.02 0.14 0.17 -0.04 1.89 2.14 1u7gA1 ILE 242 HG12 -0.11 0.11 0.08 -0.04 1.49 1.53 1u7gA1 ILE 242 HG13 -0.11 0.14 -0.06 -0.04 1.21 1.14 1u7gA1 ILE 242 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.74 1u7gA1 ILE 242 HD13 -0.14 -0.03 -0.06 -0.04 0.88 0.60 1u7gA1 LEU 243 H 0.05 0.59 -0.19 -0.55 8.37 8.27 1u7gA1 LEU 243 HA 0.14 -0.01 0.38 -0.75 4.35 4.10 1u7gA1 LEU 243 HB2 0.04 0.12 0.13 -0.04 1.64 1.89 1u7gA1 LEU 243 HB3 0.06 -0.06 0.01 -0.04 1.64 1.60 1u7gA1 LEU 243 HG 0.04 0.23 0.10 -0.04 1.64 1.96 1u7gA1 LEU 243 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1u7gA1 LEU 243 HD23 0.08 -0.03 -0.05 -0.04 0.89 0.86 1u7gA1 GLY 244 H 0.10 0.72 -0.05 -0.55 8.43 8.66 1u7gA1 GLY 244 HA2 0.14 -0.01 0.46 -0.51 4.01 4.10 1u7gA1 GLY 244 HA3 0.11 0.12 0.41 -0.51 4.01 4.14 1u7gA1 TRP 245 H 0.33 0.78 -0.10 -0.55 7.97 8.43 1u7gA1 TRP 245 HA 0.09 0.05 0.31 -0.75 4.62 4.31 1u7gA1 TRP 245 HB2 0.03 0.06 0.20 -0.04 3.23 3.47 1u7gA1 TRP 245 HB3 0.04 0.05 0.14 -0.04 3.23 3.41 1u7gA1 TRP 245 HD1 0.04 -0.12 -0.35 -0.04 7.22 6.75 1u7gA1 TRP 245 HE1 0.03 -0.05 -0.01 -0.04 10.20 10.13 1u7gA1 TRP 245 HE3 0.02 0.04 -0.00 -0.04 7.59 7.60 1u7gA1 TRP 245 HZ2 0.04 -0.00 -0.07 -0.04 7.44 7.37 1u7gA1 TRP 245 HZ3 0.04 0.00 -0.18 -0.04 7.13 6.94 1u7gA1 TRP 245 HH2 0.05 0.06 -0.20 -0.04 7.19 7.06 1u7gA1 ILE 246 H 0.33 0.73 -0.08 -0.55 8.25 8.68 1u7gA1 ILE 246 HA 0.32 -0.07 0.48 -0.75 4.18 4.16 1u7gA1 ILE 246 HB 0.23 0.17 0.12 -0.04 1.89 2.37 1u7gA1 ILE 246 HG12 0.14 0.05 -0.05 -0.04 1.49 1.58 1u7gA1 ILE 246 HG13 0.07 -0.00 -0.01 -0.04 1.21 1.22 1u7gA1 ILE 246 HG23 0.26 -0.02 -0.15 -0.04 0.93 0.98 1u7gA1 ILE 246 HD13 0.03 -0.02 0.05 -0.04 0.88 0.90 1u7gA1 PHE 247 H 0.38 0.63 -0.28 -0.55 8.34 8.52 1u7gA1 PHE 247 HA 0.24 -0.01 0.48 -0.75 4.62 4.57 1u7gA1 PHE 247 HB2 0.10 0.02 0.11 -0.04 3.15 3.34 1u7gA1 PHE 247 HB3 0.09 0.12 0.19 -0.04 3.06 3.42 1u7gA1 PHE 247 HD2 0.00 0.02 -0.05 -0.04 7.28 7.21 1u7gA1 PHE 247 HE2 -0.05 -0.01 -0.04 -0.04 7.38 7.23 1u7gA1 PHE 247 HZ -0.04 -0.01 -0.04 -0.04 7.32 7.19 1u7gA1 GLY 248 H 0.21 0.65 -0.09 -0.55 8.43 8.65 1u7gA1 GLY 248 HA2 -0.09 0.01 0.37 -0.51 4.01 3.79 1u7gA1 GLY 248 HA3 -0.02 0.08 0.33 -0.51 4.01 3.89 1u7gA1 GLU 249 H 0.12 0.71 -0.12 -0.55 8.60 8.76 1u7gA1 GLU 249 HA 0.04 0.03 0.48 -0.75 4.29 4.09 1u7gA1 GLU 249 HB2 0.28 0.05 0.11 -0.04 2.09 2.49 1u7gA1 GLU 249 HB3 0.24 0.01 0.16 -0.04 1.99 2.36 1u7gA1 GLU 249 HG2 0.08 0.20 -0.11 -0.04 2.34 2.48 1u7gA1 GLU 249 HG3 0.14 0.00 0.04 -0.04 2.34 2.48 1u7gA1 TRP 250 H 0.26 0.66 -0.29 -0.55 7.97 8.06 1u7gA1 TRP 250 HA -0.02 -0.10 0.14 -0.75 4.62 3.88 1u7gA1 TRP 250 HB2 0.00 0.25 0.10 -0.04 3.23 3.54 1u7gA1 TRP 250 HB3 -0.13 0.08 0.03 -0.04 3.23 3.18 1u7gA1 TRP 250 HD1 -0.03 -0.11 -0.20 -0.04 7.22 6.84 1u7gA1 TRP 250 HE1 -0.00 0.08 -0.03 -0.04 10.20 10.21 1u7gA1 TRP 250 HE3 0.07 0.03 -0.10 -0.04 7.59 7.55 1u7gA1 TRP 250 HZ2 0.01 -0.00 0.00 -0.04 7.44 7.41 1u7gA1 TRP 250 HZ3 0.05 -0.03 -0.04 -0.04 7.13 7.07 1u7gA1 TRP 250 HH2 0.03 -0.03 -0.01 -0.04 7.19 7.13 1u7gA1 ALA 251 H -0.06 0.49 -0.35 -0.55 8.40 7.93 1u7gA1 ALA 251 HA -0.09 0.03 0.50 -0.75 4.34 4.02 1u7gA1 ALA 251 HB3 -0.28 0.00 0.07 -0.04 1.41 1.16 1u7gA1 LEU 252 H -0.00 0.45 -0.12 -0.55 8.37 8.16 1u7gA1 LEU 252 HA -0.01 0.05 0.52 -0.75 4.35 4.16 1u7gA1 LEU 252 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.66 1u7gA1 LEU 252 HB3 0.00 -0.02 0.19 -0.04 1.64 1.78 1u7gA1 LEU 252 HG 0.00 0.00 -0.12 -0.04 1.64 1.48 1u7gA1 LEU 252 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 1u7gA1 LEU 252 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 1u7gA1 ARG 253 H 0.06 0.71 0.04 -0.55 8.46 8.71 1u7gA1 ARG 253 HA 0.03 0.14 0.73 -0.75 4.34 4.48 1u7gA1 ARG 253 HB2 0.03 0.09 0.05 -0.04 1.90 2.03 1u7gA1 ARG 253 HB3 0.02 -0.06 0.08 -0.04 1.80 1.79 1u7gA1 ARG 253 HG2 0.03 -0.09 -0.08 -0.04 1.67 1.49 1u7gA1 ARG 253 HG3 0.05 -0.08 0.01 -0.04 1.67 1.62 1u7gA1 ARG 253 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 1u7gA1 ARG 253 HD3 0.02 0.04 -0.02 -0.04 3.22 3.21 1u7gA1 GLY 254 H 0.14 0.35 -0.11 -0.55 8.43 8.26 1u7gA1 GLY 254 HA2 0.26 0.09 0.37 -0.51 4.01 4.22 1u7gA1 GLY 254 HA3 0.11 0.06 0.61 -0.51 4.01 4.27 1u7gA1 LEU 255 H -0.01 0.20 -0.25 -0.55 8.37 7.76 1u7gA1 LEU 255 HA -0.82 0.10 0.60 -0.75 4.35 3.47 1u7gA1 LEU 255 HB2 -0.28 0.10 -0.02 -0.04 1.64 1.40 1u7gA1 LEU 255 HB3 -0.19 0.07 0.05 -0.04 1.64 1.53 1u7gA1 LEU 255 HG -0.05 0.04 -0.24 -0.04 1.64 1.35 1u7gA1 LEU 255 HD13 -0.04 -0.02 -0.21 -0.04 0.93 0.62 1u7gA1 LEU 255 HD23 -0.08 -0.00 -0.08 -0.04 0.89 0.68 1u7gA1 PRO 256 HA -0.11 0.07 0.52 -0.51 4.44 4.41 1u7gA1 PRO 256 HB2 -0.19 -0.00 -0.03 -0.04 2.28 2.01 1u7gA1 PRO 256 HB3 -0.28 0.06 0.08 -0.04 2.02 1.83 1u7gA1 PRO 256 HG2 -0.42 0.00 -0.02 -0.04 2.03 1.55 1u7gA1 PRO 256 HG3 -0.75 0.04 0.02 -0.04 2.03 1.30 1u7gA1 PRO 256 HD2 -0.88 0.13 0.22 -0.04 3.68 3.11 1u7gA1 PRO 256 HD3 -2.40 0.15 0.12 -0.04 3.65 1.48 1u7gA1 SER 257 H -0.02 0.14 0.20 -0.55 8.46 8.23 1u7gA1 SER 257 HA -0.09 0.28 0.73 -0.75 4.49 4.65 1u7gA1 SER 257 HB2 -0.03 -0.03 0.12 -0.04 3.95 3.97 1u7gA1 SER 257 HB3 -0.02 0.23 -0.11 -0.04 3.93 3.99 1u7gA1 LEU 258 H -0.08 0.26 0.13 -0.55 8.37 8.13 1u7gA1 LEU 258 HA -0.09 0.10 0.44 -0.75 4.35 4.05 1u7gA1 LEU 258 HB2 -0.11 0.06 0.09 -0.04 1.64 1.64 1u7gA1 LEU 258 HB3 -0.08 0.01 0.11 -0.04 1.64 1.64 1u7gA1 LEU 258 HG -0.06 -0.00 -0.29 -0.04 1.64 1.25 1u7gA1 LEU 258 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.82 1u7gA1 LEU 258 HD23 -0.08 0.03 -0.15 -0.04 0.89 0.65 1u7gA1 LEU 259 H -0.07 0.14 -0.08 -0.55 8.37 7.81 1u7gA1 LEU 259 HA -0.17 0.13 0.39 -0.75 4.35 3.94 1u7gA1 LEU 259 HB2 -0.08 0.00 0.06 -0.04 1.64 1.57 1u7gA1 LEU 259 HB3 -0.02 -0.00 -0.01 -0.04 1.64 1.57 1u7gA1 LEU 259 HG -0.09 0.00 -0.14 -0.04 1.64 1.37 1u7gA1 LEU 259 HD13 -0.31 0.00 0.02 -0.04 0.93 0.60 1u7gA1 LEU 259 HD23 -0.05 0.03 -0.04 -0.04 0.89 0.78 1u7gA1 GLY 260 H -0.07 -0.00 -0.48 -0.55 8.43 7.33 1u7gA1 GLY 260 HA2 -0.50 0.12 0.38 -0.51 4.01 3.50 1u7gA1 GLY 260 HA3 0.01 0.03 0.26 -0.51 4.01 3.79 1u7gA1 ALA 261 H -0.15 0.50 -0.09 -0.55 8.40 8.12 1u7gA1 ALA 261 HA -0.12 0.05 0.43 -0.75 4.34 3.94 1u7gA1 ALA 261 HB3 -0.07 0.02 0.09 -0.04 1.41 1.41 1u7gA1 CYS 262 H -0.18 0.61 -0.08 -0.55 8.50 8.31 1u7gA1 CYS 262 HA -0.13 0.03 0.47 -0.75 4.58 4.19 1u7gA1 CYS 262 HB2 -0.17 0.07 0.08 -0.04 2.97 2.90 1u7gA1 CYS 262 HB3 -0.06 0.00 -0.05 -0.04 2.97 2.83 1u7gA1 SER 263 H -0.55 0.65 -0.18 -0.55 8.46 7.84 1u7gA1 SER 263 HA -0.38 0.01 0.41 -0.75 4.49 3.77 1u7gA1 SER 263 HB2 -2.15 0.05 0.13 -0.04 3.95 1.94 1u7gA1 SER 263 HB3 -1.59 -0.04 -0.02 -0.04 3.93 2.24 1u7gA1 GLY 264 H -0.82 0.62 -0.22 -0.55 8.43 7.46 1u7gA1 GLY 264 HA2 0.19 0.01 0.37 -0.51 4.01 4.08 1u7gA1 GLY 264 HA3 -0.03 0.10 0.27 -0.51 4.01 3.84 1u7gA1 ALA 265 H -0.23 0.49 -0.23 -0.55 8.40 7.89 1u7gA1 ALA 265 HA -0.19 0.03 0.44 -0.75 4.34 3.87 1u7gA1 ALA 265 HB3 -0.22 0.04 0.11 -0.04 1.41 1.29 1u7gA1 ILE 266 H -0.23 0.56 -0.12 -0.55 8.25 7.91 1u7gA1 ILE 266 HA -0.40 0.00 0.32 -0.75 4.18 3.35 1u7gA1 ILE 266 HB -0.18 0.11 0.11 -0.04 1.89 1.89 1u7gA1 ILE 266 HG12 -0.13 0.22 0.06 -0.04 1.49 1.60 1u7gA1 ILE 266 HG13 -0.18 -0.03 -0.03 -0.04 1.21 0.93 1u7gA1 ILE 266 HG23 -0.24 -0.01 -0.13 -0.04 0.93 0.51 1u7gA1 ILE 266 HD13 -0.20 -0.02 -0.05 -0.04 0.88 0.56 1u7gA1 ALA 267 H -0.14 0.64 -0.26 -0.55 8.40 8.10 1u7gA1 ALA 267 HA -0.06 -0.01 0.39 -0.75 4.34 3.91 1u7gA1 ALA 267 HB3 0.23 0.06 0.01 -0.04 1.41 1.67 1u7gA1 GLY 268 H -0.13 0.60 -0.12 -0.55 8.43 8.23 1u7gA1 GLY 268 HA2 -0.10 0.02 0.46 -0.51 4.01 3.89 1u7gA1 GLY 268 HA3 -0.14 0.13 0.20 -0.51 4.01 3.69 1u7gA1 LEU 269 H -0.48 0.60 -0.15 -0.55 8.37 7.80 1u7gA1 LEU 269 HA -0.79 0.00 0.36 -0.75 4.35 3.16 1u7gA1 LEU 269 HB2 -1.38 0.07 0.13 -0.04 1.64 0.42 1u7gA1 LEU 269 HB3 -3.80 -0.03 -0.05 -0.04 1.64 -2.28 1u7gA1 LEU 269 HG -0.55 0.02 0.04 -0.04 1.64 1.11 1u7gA1 LEU 269 HD13 -0.39 -0.02 -0.19 -0.04 0.93 0.28 1u7gA1 LEU 269 HD23 -0.88 -0.01 -0.02 -0.04 0.89 -0.06 1u7gA1 VAL 270 H -0.51 0.80 -0.15 -0.55 8.24 7.83 1u7gA1 VAL 270 HA -0.23 -0.01 0.35 -0.75 4.13 3.48 1u7gA1 VAL 270 HB -0.26 0.14 0.07 -0.04 2.12 2.04 1u7gA1 VAL 270 HG13 -0.15 -0.01 -0.26 -0.04 0.97 0.51 1u7gA1 VAL 270 HG23 -0.71 -0.00 -0.05 -0.04 0.95 0.14 1u7gA1 GLY 271 H -0.13 0.65 -0.17 -0.55 8.43 8.23 1u7gA1 GLY 271 HA2 0.05 0.13 0.38 -0.51 4.01 4.06 1u7gA1 GLY 271 HA3 -0.01 0.01 0.31 -0.51 4.01 3.81 1u7gA1 VAL 272 H -0.09 0.58 -0.38 -0.55 8.24 7.80 1u7gA1 VAL 272 HA 0.04 0.06 0.44 -0.75 4.13 3.92 1u7gA1 VAL 272 HB -0.08 0.07 0.03 -0.04 2.12 2.11 1u7gA1 VAL 272 HG13 -0.13 0.02 -0.13 -0.04 0.97 0.69 1u7gA1 VAL 272 HG23 -0.01 -0.02 -0.06 -0.04 0.95 0.82 1u7gA1 THR 273 H 0.15 0.44 -0.46 -0.55 8.28 7.86 1u7gA1 THR 273 HA 0.47 0.01 0.30 -0.75 4.39 4.41 1u7gA1 THR 273 HB 0.49 0.25 0.09 -0.04 4.32 5.10 1u7gA1 THR 273 HG23 0.85 -0.08 -0.52 -0.04 1.22 1.42 1u7gA1 PRO 274 HA 0.42 -0.29 0.56 -0.51 4.44 4.62 1u7gA1 PRO 274 HB2 0.27 0.24 -0.04 -0.04 2.28 2.71 1u7gA1 PRO 274 HB3 0.28 -0.20 0.18 -0.04 2.02 2.24 1u7gA1 PRO 274 HG2 0.21 0.29 -0.20 -0.04 2.03 2.28 1u7gA1 PRO 274 HG3 0.21 0.05 -0.16 -0.04 2.03 2.10 1u7gA1 PRO 274 HD2 0.23 0.35 -0.23 -0.04 3.68 3.99 1u7gA1 PRO 274 HD3 0.35 0.01 0.12 -0.04 3.65 4.08 1u7gA1 ALA 275 H 0.23 0.33 -0.54 -0.55 8.40 7.87 1u7gA1 ALA 275 HA 0.33 0.12 0.49 -0.75 4.34 4.53 1u7gA1 ALA 275 HB3 0.14 0.05 0.03 -0.04 1.41 1.60 1u7gA1 CYS 276 H 0.14 0.38 -0.09 -0.55 8.50 8.39 1u7gA1 CYS 276 HA -0.03 -0.02 -0.04 -0.75 4.58 3.75 1u7gA1 CYS 276 HB2 -0.02 -0.03 0.03 -0.04 2.97 2.91 1u7gA1 CYS 276 HB3 0.06 0.09 -0.00 -0.04 2.97 3.07 1u7gA1 GLY 277 H -0.87 0.10 -0.21 -0.55 8.43 6.90 1u7gA1 GLY 277 HA2 -0.68 0.10 0.61 -0.51 4.01 3.53 1u7gA1 GLY 277 HA3 -2.26 0.03 0.29 -0.51 4.01 1.56 1u7gA1 TYR 278 H -0.14 0.59 -0.18 -0.55 8.29 8.01 1u7gA1 TYR 278 HA -0.02 0.21 1.01 -0.75 4.56 5.00 1u7gA1 TYR 278 HB2 0.07 0.09 0.03 -0.04 3.06 3.22 1u7gA1 TYR 278 HB3 0.04 -0.06 0.15 -0.04 2.98 3.07 1u7gA1 TYR 278 HD2 0.15 0.08 0.01 -0.04 7.15 7.35 1u7gA1 TYR 278 HE2 0.28 -0.06 -0.07 -0.04 6.85 6.97 1u7gA1 ILE 279 H 0.02 0.24 -0.04 -0.55 8.25 7.92 1u7gA1 ILE 279 HA 0.09 0.25 0.91 -0.75 4.18 4.67 1u7gA1 ILE 279 HB 0.09 -0.12 0.02 -0.04 1.89 1.84 1u7gA1 ILE 279 HG12 0.02 0.16 -0.14 -0.04 1.49 1.48 1u7gA1 ILE 279 HG13 0.01 0.02 -0.37 -0.04 1.21 0.83 1u7gA1 ILE 279 HG23 0.18 0.02 -0.31 -0.04 0.93 0.77 1u7gA1 ILE 279 HD13 -0.01 -0.04 -0.28 -0.04 0.88 0.50 1u7gA1 GLY 280 H 0.08 0.14 -0.02 -0.55 8.43 8.08 1u7gA1 GLY 280 HA2 0.02 0.24 0.78 -0.51 4.01 4.53 1u7gA1 GLY 280 HA3 0.03 0.07 0.38 -0.51 4.01 3.99 1u7gA1 VAL 281 H 0.01 0.21 0.19 -0.55 8.24 8.10 1u7gA1 VAL 281 HA -0.00 0.12 0.35 -0.75 4.13 3.84 1u7gA1 VAL 281 HB 0.02 0.00 0.13 -0.04 2.12 2.22 1u7gA1 VAL 281 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 1u7gA1 VAL 281 HG23 0.02 0.02 -0.02 -0.04 0.95 0.93 1u7gA1 GLY 282 H 0.01 0.14 -0.08 -0.55 8.43 7.95 1u7gA1 GLY 282 HA2 -0.02 0.07 0.51 -0.51 4.01 4.06 1u7gA1 GLY 282 HA3 0.01 0.10 0.29 -0.51 4.01 3.90 1u7gA1 GLY 283 H -0.01 0.17 -0.32 -0.55 8.43 7.73 1u7gA1 GLY 283 HA2 -0.66 0.04 0.43 -0.51 4.01 3.30 1u7gA1 GLY 283 HA3 -0.16 0.10 0.28 -0.51 4.01 3.72 1u7gA1 ALA 284 H -0.08 0.44 -0.24 -0.55 8.40 7.98 1u7gA1 ALA 284 HA -0.10 0.07 0.38 -0.75 4.34 3.94 1u7gA1 ALA 284 HB3 -0.03 0.05 0.07 -0.04 1.41 1.46 1u7gA1 LEU 285 H -0.08 0.48 -0.24 -0.55 8.37 7.98 1u7gA1 LEU 285 HA -0.05 0.04 0.40 -0.75 4.35 3.98 1u7gA1 LEU 285 HB2 -0.04 0.05 0.11 -0.04 1.64 1.73 1u7gA1 LEU 285 HB3 -0.06 0.09 0.14 -0.04 1.64 1.78 1u7gA1 LEU 285 HG -0.03 -0.02 0.04 -0.04 1.64 1.59 1u7gA1 LEU 285 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1u7gA1 LEU 285 HD23 -0.04 -0.01 -0.18 -0.04 0.89 0.61 1u7gA1 ILE 286 H -0.20 0.57 -0.12 -0.55 8.25 7.95 1u7gA1 ILE 286 HA -0.09 -0.01 0.43 -0.75 4.18 3.75 1u7gA1 ILE 286 HB -0.56 0.08 0.16 -0.04 1.89 1.53 1u7gA1 ILE 286 HG12 -0.04 -0.05 0.01 -0.04 1.49 1.37 1u7gA1 ILE 286 HG13 -0.10 0.09 0.09 -0.04 1.21 1.25 1u7gA1 ILE 286 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.69 1u7gA1 ILE 286 HD13 0.08 -0.02 -0.05 -0.04 0.88 0.85 1u7gA1 ILE 287 H -0.31 0.80 -0.08 -0.55 8.25 8.11 1u7gA1 ILE 287 HA -0.09 0.00 0.47 -0.75 4.18 3.81 1u7gA1 ILE 287 HB -0.12 0.05 0.09 -0.04 1.89 1.87 1u7gA1 ILE 287 HG12 -0.04 -0.00 -0.00 -0.04 1.49 1.40 1u7gA1 ILE 287 HG13 -0.47 0.01 0.06 -0.04 1.21 0.77 1u7gA1 ILE 287 HG23 -0.01 0.01 -0.25 -0.04 0.93 0.64 1u7gA1 ILE 287 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 1u7gA1 GLY 288 H -0.09 0.59 -0.30 -0.55 8.43 8.08 1u7gA1 GLY 288 HA2 -0.04 0.01 0.37 -0.51 4.01 3.84 1u7gA1 GLY 288 HA3 -0.05 0.11 0.42 -0.51 4.01 3.98 1u7gA1 VAL 289 H -0.04 0.65 -0.08 -0.55 8.24 8.21 1u7gA1 VAL 289 HA 0.02 0.06 0.30 -0.75 4.13 3.76 1u7gA1 VAL 289 HB -0.03 0.06 0.14 -0.04 2.12 2.25 1u7gA1 VAL 289 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.80 1u7gA1 VAL 289 HG23 -0.03 0.06 0.07 -0.04 0.95 1.01 1u7gA1 VAL 290 H -0.02 0.68 -0.14 -0.55 8.24 8.21 1u7gA1 VAL 290 HA 0.01 -0.02 0.41 -0.75 4.13 3.77 1u7gA1 VAL 290 HB 0.00 0.13 0.09 -0.04 2.12 2.30 1u7gA1 VAL 290 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.81 1u7gA1 VAL 290 HG23 0.01 0.02 0.04 -0.04 0.95 0.97 1u7gA1 ALA 291 H 0.01 0.79 -0.16 -0.55 8.40 8.48 1u7gA1 ALA 291 HA 0.05 -0.06 0.54 -0.75 4.34 4.12 1u7gA1 ALA 291 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1u7gA1 GLY 292 H 0.07 0.73 -0.11 -0.55 8.43 8.57 1u7gA1 GLY 292 HA2 0.35 0.01 0.52 -0.51 4.01 4.37 1u7gA1 GLY 292 HA3 0.21 0.07 0.43 -0.51 4.01 4.21 1u7gA1 LEU 293 H 0.05 0.61 -0.12 -0.55 8.37 8.36 1u7gA1 LEU 293 HA -0.11 0.01 0.45 -0.75 4.35 3.95 1u7gA1 LEU 293 HB2 0.01 0.10 0.16 -0.04 1.64 1.87 1u7gA1 LEU 293 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 1u7gA1 LEU 293 HG 0.07 0.01 0.02 -0.04 1.64 1.70 1u7gA1 LEU 293 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.90 1u7gA1 LEU 293 HD23 0.08 -0.01 0.03 -0.04 0.89 0.95 1u7gA1 ALA 294 H 0.02 0.79 -0.08 -0.55 8.40 8.58 1u7gA1 ALA 294 HA 0.06 -0.01 0.48 -0.75 4.34 4.12 1u7gA1 ALA 294 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1u7gA1 GLY 295 H 0.08 0.69 -0.18 -0.55 8.43 8.47 1u7gA1 GLY 295 HA2 0.19 0.03 0.48 -0.51 4.01 4.20 1u7gA1 GLY 295 HA3 0.34 0.06 0.29 -0.51 4.01 4.20 1u7gA1 LEU 296 H -0.73 0.55 -0.17 -0.55 8.37 7.48 1u7gA1 LEU 296 HA -1.37 -0.02 0.48 -0.75 4.35 2.68 1u7gA1 LEU 296 HB2 -2.05 -0.01 0.14 -0.04 1.64 -0.31 1u7gA1 LEU 296 HB3 -0.60 0.12 0.19 -0.04 1.64 1.32 1u7gA1 LEU 296 HG -0.31 0.03 -0.26 -0.04 1.64 1.05 1u7gA1 LEU 296 HD13 -0.37 -0.02 0.01 -0.04 0.93 0.50 1u7gA1 LEU 296 HD23 -0.30 0.03 -0.10 -0.04 0.89 0.47 1u7gA1 TRP 297 H 0.02 0.67 -0.11 -0.55 7.97 8.00 1u7gA1 TRP 297 HA -0.11 -0.02 0.47 -0.75 4.62 4.21 1u7gA1 TRP 297 HB2 -0.09 -0.03 0.11 -0.04 3.23 3.19 1u7gA1 TRP 297 HB3 -0.07 0.13 0.20 -0.04 3.23 3.44 1u7gA1 TRP 297 HD1 -0.03 -0.03 0.02 -0.04 7.22 7.13 1u7gA1 TRP 297 HE1 -0.01 -0.03 -0.02 -0.04 10.20 10.10 1u7gA1 TRP 297 HE3 -0.00 0.16 -0.07 -0.04 7.59 7.64 1u7gA1 TRP 297 HZ2 0.01 -0.03 -0.04 -0.04 7.44 7.34 1u7gA1 TRP 297 HZ3 0.03 -0.02 -0.02 -0.04 7.13 7.08 1u7gA1 TRP 297 HH2 0.02 -0.02 -0.03 -0.04 7.19 7.12 1u7gA1 GLY 298 H 0.22 0.55 -0.21 -0.55 8.43 8.43 1u7gA1 GLY 298 HA2 -0.44 -0.01 0.31 -0.51 4.01 3.36 1u7gA1 GLY 298 HA3 0.12 0.01 0.33 -0.51 4.01 3.95 1u7gA1 VAL 299 H -0.01 0.55 -0.13 -0.55 8.24 8.10 1u7gA1 VAL 299 HA 0.05 0.04 0.40 -0.75 4.13 3.87 1u7gA1 VAL 299 HB 0.18 -0.09 0.06 -0.04 2.12 2.23 1u7gA1 VAL 299 HG13 0.31 0.04 -0.01 -0.04 0.97 1.27 1u7gA1 VAL 299 HG23 0.25 0.02 -0.02 -0.04 0.95 1.16 1u7gA1 THR 300 H -0.16 0.43 -0.42 -0.55 8.28 7.58 1u7gA1 THR 300 HA -0.08 -0.04 0.25 -0.75 4.39 3.76 1u7gA1 THR 300 HB -0.26 0.17 0.19 -0.04 4.32 4.38 1u7gA1 THR 300 HG23 -0.10 -0.04 0.06 -0.04 1.22 1.10 1u7gA1 LEU 302 HA -0.04 -0.09 0.37 -0.75 4.35 3.83 1u7gA1 LEU 302 HB2 0.01 0.10 0.18 -0.04 1.64 1.89 1u7gA1 LEU 302 HB3 0.03 -0.08 -0.05 -0.04 1.64 1.50 1u7gA1 LEU 302 HG 0.01 0.11 0.12 -0.04 1.64 1.84 1u7gA1 LEU 302 HD13 0.12 -0.02 0.03 -0.04 0.93 1.03 1u7gA1 LEU 302 HD23 0.05 -0.02 0.03 -0.04 0.89 0.92 1u7gA1 LYS 303 H -0.05 0.76 -0.62 -0.55 8.42 7.96 1u7gA1 LYS 303 HA -0.03 -0.03 0.53 -0.75 4.32 4.03 1u7gA1 LYS 303 HB2 -0.02 0.01 0.07 -0.04 1.87 1.89 1u7gA1 LYS 303 HB3 -0.05 0.19 0.13 -0.04 1.79 2.02 1u7gA1 LYS 303 HG2 -0.03 -0.04 -0.06 -0.04 1.46 1.29 1u7gA1 LYS 303 HG3 -0.03 0.01 -0.16 -0.04 1.46 1.23 1u7gA1 LYS 303 HD2 -0.04 0.09 -0.20 -0.04 1.69 1.50 1u7gA1 LYS 303 HD3 -0.04 -0.15 0.03 -0.04 1.68 1.49 1u7gA1 LYS 303 HE2 -0.09 -0.12 -0.74 -0.04 2.99 2.00 1u7gA1 LYS 303 HE3 -0.05 0.04 -0.20 -0.04 2.99 2.74 1u7gA1 ARG 304 H -0.08 0.43 0.23 -0.55 8.46 8.48 1u7gA1 ARG 304 HA -0.04 0.04 0.47 -0.75 4.34 4.06 1u7gA1 ARG 304 HB2 -0.08 0.01 0.02 -0.04 1.90 1.81 1u7gA1 ARG 304 HB3 -0.05 -0.05 0.02 -0.04 1.80 1.68 1u7gA1 ARG 304 HG2 -0.05 -0.06 0.03 -0.04 1.67 1.55 1u7gA1 ARG 304 HG3 -0.10 0.38 0.10 -0.04 1.67 2.01 1u7gA1 ARG 304 HD2 -0.09 -0.00 -0.03 -0.04 3.22 3.06 1u7gA1 ARG 304 HD3 -0.04 -0.05 -0.00 -0.04 3.22 3.08 1u7gA1 LEU 305 H -0.04 0.13 -0.30 -0.55 8.37 7.61 1u7gA1 LEU 305 HA -0.01 0.06 0.60 -0.75 4.35 4.25 1u7gA1 LEU 305 HB2 -0.01 0.13 0.19 -0.04 1.64 1.92 1u7gA1 LEU 305 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.56 1u7gA1 LEU 305 HG -0.02 -0.04 -0.00 -0.04 1.64 1.53 1u7gA1 LEU 305 HD13 0.02 -0.00 0.01 -0.04 0.93 0.91 1u7gA1 LEU 305 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1u7gA1 LEU 306 H -0.01 0.54 0.10 -0.55 8.37 8.45 1u7gA1 LEU 306 HA 0.00 0.09 0.47 -0.75 4.35 4.16 1u7gA1 LEU 306 HB2 0.01 0.00 0.06 -0.04 1.64 1.67 1u7gA1 LEU 306 HB3 -0.01 0.03 0.12 -0.04 1.64 1.74 1u7gA1 LEU 306 HG -0.03 0.06 -0.11 -0.04 1.64 1.52 1u7gA1 LEU 306 HD13 -0.01 0.00 0.04 -0.04 0.93 0.93 1u7gA1 LEU 306 HD23 0.03 -0.03 -0.09 -0.04 0.89 0.76 1u7gA1 ARG 307 H -0.02 0.33 0.11 -0.55 8.46 8.32 1u7gA1 ARG 307 HA -0.03 0.05 0.39 -0.75 4.34 3.99 1u7gA1 ARG 307 HB2 -0.02 0.10 -0.21 -0.04 1.90 1.73 1u7gA1 ARG 307 HB3 -0.02 0.23 -0.41 -0.04 1.80 1.56 1u7gA1 ARG 307 HG2 -0.02 -0.06 0.22 -0.04 1.67 1.76 1u7gA1 ARG 307 HG3 -0.02 -0.06 0.03 -0.04 1.67 1.59 1u7gA1 ARG 307 HD2 -0.01 0.00 0.03 -0.04 3.22 3.19 1u7gA1 ARG 307 HD3 -0.01 0.07 -0.02 -0.04 3.22 3.21 1u7gA1 VAL 308 H -0.05 0.14 -0.57 -0.55 8.24 7.21 1u7gA1 VAL 308 HA -0.08 0.16 0.78 -0.75 4.13 4.24 1u7gA1 VAL 308 HB -0.10 0.00 0.19 -0.04 2.12 2.17 1u7gA1 VAL 308 HG13 -0.03 -0.02 -0.03 -0.04 0.97 0.85 1u7gA1 VAL 308 HG23 -0.05 -0.02 -0.19 -0.04 0.95 0.66 1u7gA1 ASP 309 H -0.25 0.59 0.27 -0.55 8.40 8.46 1u7gA1 ASP 309 HA -0.35 0.05 0.69 -0.75 4.63 4.26 1u7gA1 ASP 309 HB2 -0.78 0.01 0.04 -0.04 2.71 1.94 1u7gA1 ASP 309 HB3 -2.77 0.02 -0.04 -0.04 2.70 -0.13 1u7gA1 ASP 310 H -0.04 0.22 0.19 -0.55 8.40 8.22 1u7gA1 ASP 310 HA 0.03 0.26 0.73 -0.75 4.63 4.89 1u7gA1 ASP 310 HB2 -0.02 0.15 -0.34 -0.04 2.71 2.45 1u7gA1 ASP 310 HB3 0.04 -0.09 -0.03 -0.04 2.70 2.58 1u7gA1 PRO 311 HA 0.18 0.05 0.45 -0.51 4.44 4.62 1u7gA1 PRO 311 HB2 0.01 0.01 0.03 -0.04 2.28 2.28 1u7gA1 PRO 311 HB3 0.17 0.06 0.06 -0.04 2.02 2.26 1u7gA1 PRO 311 HG2 0.00 0.13 0.14 -0.04 2.03 2.26 1u7gA1 PRO 311 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 1u7gA1 PRO 311 HD2 0.07 0.11 0.24 -0.04 3.68 4.07 1u7gA1 PRO 311 HD3 0.19 0.27 0.15 -0.04 3.65 4.22 1u7gA1 CYS 312 H 0.06 0.18 -0.30 -0.55 8.50 7.90 1u7gA1 CYS 312 HA -0.26 0.09 0.47 -0.75 4.58 4.12 1u7gA1 CYS 312 HB2 0.12 0.04 -0.05 -0.04 2.97 3.05 1u7gA1 CYS 312 HB3 0.33 0.00 0.02 -0.04 2.97 3.28 1u7gA1 ASP 313 H 0.13 0.59 -0.43 -0.55 8.40 8.14 1u7gA1 ASP 313 HA 0.13 0.08 0.47 -0.75 4.63 4.55 1u7gA1 ASP 313 HB2 0.23 0.07 0.09 -0.04 2.71 3.07 1u7gA1 ASP 313 HB3 0.18 -0.04 0.05 -0.04 2.70 2.84 1u7gA1 VAL 314 H 0.03 0.60 -0.23 -0.55 8.24 8.09 1u7gA1 VAL 314 HA 0.15 -0.01 0.40 -0.75 4.13 3.92 1u7gA1 VAL 314 HB -0.19 0.12 0.10 -0.04 2.12 2.11 1u7gA1 VAL 314 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.87 1u7gA1 VAL 314 HG23 0.11 0.00 0.07 -0.04 0.95 1.09 1u7gA1 PHE 315 H -0.16 0.48 -0.35 -0.55 8.34 7.75 1u7gA1 PHE 315 HA 0.21 -0.02 0.36 -0.75 4.62 4.43 1u7gA1 PHE 315 HB2 0.12 0.19 0.07 -0.04 3.15 3.48 1u7gA1 PHE 315 HB3 0.13 0.00 0.15 -0.04 3.06 3.29 1u7gA1 PHE 315 HD2 0.07 0.01 -0.09 -0.04 7.28 7.22 1u7gA1 PHE 315 HE2 -0.01 0.03 -0.19 -0.04 7.38 7.16 1u7gA1 PHE 315 HZ -0.07 0.09 0.16 -0.04 7.32 7.46 1u7gA1 GLY 316 H 0.22 0.47 -0.36 -0.55 8.43 8.21 1u7gA1 GLY 316 HA2 0.20 0.04 0.48 -0.51 4.01 4.21 1u7gA1 GLY 316 HA3 0.17 0.15 0.25 -0.51 4.01 4.06 1u7gA1 VAL 317 H 0.24 0.36 -0.23 -0.55 8.24 8.06 1u7gA1 VAL 317 HA 0.23 0.04 0.53 -0.75 4.13 4.17 1u7gA1 VAL 317 HB 0.17 0.13 0.15 -0.04 2.12 2.53 1u7gA1 VAL 317 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 1u7gA1 VAL 317 HG23 0.33 0.01 -0.01 -0.04 0.95 1.24 1u7gA1 HIS 318 H 0.39 0.56 0.03 -0.55 8.41 8.85 1u7gA1 HIS 318 HA 0.13 0.02 0.40 -0.75 4.63 4.42 1u7gA1 HIS 318 HB2 0.32 0.02 0.10 -0.04 3.26 3.66 1u7gA1 HIS 318 HB3 0.32 0.07 -0.02 -0.04 3.20 3.53 1u7gA1 HIS 318 HD2 0.09 0.17 -0.01 -0.04 6.97 7.17 1u7gA1 HIS 318 HE1 0.20 0.01 -0.08 -0.04 7.75 7.84 1u7gA1 GLY 319 H 0.32 0.65 -0.29 -0.55 8.43 8.56 1u7gA1 GLY 319 HA2 0.24 0.01 0.33 -0.51 4.01 4.09 1u7gA1 GLY 319 HA3 0.23 0.11 0.29 -0.51 4.01 4.12 1u7gA1 VAL 320 H 0.21 0.68 0.01 -0.55 8.24 8.59 1u7gA1 VAL 320 HA 0.19 -0.00 0.39 -0.75 4.13 3.95 1u7gA1 VAL 320 HB 0.23 0.15 0.18 -0.04 2.12 2.64 1u7gA1 VAL 320 HG13 0.26 0.01 -0.18 -0.04 0.97 1.02 1u7gA1 VAL 320 HG23 0.31 -0.01 0.11 -0.04 0.95 1.31 1u7gA1 CYS 321 H 0.15 0.65 -0.10 -0.55 8.50 8.65 1u7gA1 CYS 321 HA 0.09 -0.02 0.44 -0.75 4.58 4.33 1u7gA1 CYS 321 HB2 0.01 0.16 0.08 -0.04 2.97 3.17 1u7gA1 CYS 321 HB3 0.01 0.01 0.10 -0.04 2.97 3.05 1u7gA1 GLY 322 H 0.15 0.45 -0.46 -0.55 8.43 8.03 1u7gA1 GLY 322 HA2 0.17 0.03 0.45 -0.51 4.01 4.16 1u7gA1 GLY 322 HA3 0.23 0.12 0.35 -0.51 4.01 4.19 1u7gA1 ILE 323 H 0.15 0.61 -0.14 -0.55 8.25 8.33 1u7gA1 ILE 323 HA 0.11 -0.02 0.43 -0.75 4.18 3.95 1u7gA1 ILE 323 HB 0.12 0.16 0.22 -0.04 1.89 2.35 1u7gA1 ILE 323 HG12 0.11 -0.09 0.03 -0.04 1.49 1.50 1u7gA1 ILE 323 HG13 0.14 0.07 0.10 -0.04 1.21 1.47 1u7gA1 ILE 323 HG23 0.08 -0.03 -0.13 -0.04 0.93 0.81 1u7gA1 ILE 323 HD13 0.13 -0.02 -0.06 -0.04 0.88 0.89 1u7gA1 VAL 324 H 0.10 0.68 -0.04 -0.55 8.24 8.42 1u7gA1 VAL 324 HA 0.06 -0.05 0.39 -0.75 4.13 3.77 1u7gA1 VAL 324 HB 0.07 0.07 0.16 -0.04 2.12 2.38 1u7gA1 VAL 324 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.75 1u7gA1 VAL 324 HG23 0.03 0.01 0.02 -0.04 0.95 0.98 1u7gA1 GLY 325 H 0.10 0.63 -0.16 -0.55 8.43 8.45 1u7gA1 GLY 325 HA2 0.10 -0.05 0.46 -0.51 4.01 4.01 1u7gA1 GLY 325 HA3 0.11 0.24 0.50 -0.51 4.01 4.35 1u7gA1 CYS 326 H 0.13 0.54 -0.16 -0.55 8.50 8.46 1u7gA1 CYS 326 HA 0.16 -0.03 0.44 -0.75 4.58 4.39 1u7gA1 CYS 326 HB2 0.11 0.00 0.19 -0.04 2.97 3.23 1u7gA1 CYS 326 HB3 0.10 0.00 -0.02 -0.04 2.97 3.01 1u7gA1 ILE 327 H 0.09 0.67 -0.12 -0.55 8.25 8.34 1u7gA1 ILE 327 HA 0.07 -0.03 0.34 -0.75 4.18 3.81 1u7gA1 ILE 327 HB 0.07 0.17 0.15 -0.04 1.89 2.23 1u7gA1 ILE 327 HG12 0.04 -0.09 -0.02 -0.04 1.49 1.38 1u7gA1 ILE 327 HG13 0.06 0.15 0.04 -0.04 1.21 1.42 1u7gA1 ILE 327 HG23 0.04 -0.04 0.07 -0.04 0.93 0.96 1u7gA1 ILE 327 HD13 0.03 -0.03 -0.06 -0.04 0.88 0.78 1u7gA1 THR 329 HA 0.23 -0.16 0.29 -0.75 4.39 4.00 1u7gA1 THR 329 HB 0.17 0.22 -0.06 -0.04 4.32 4.62 1u7gA1 THR 329 HG23 0.23 -0.03 -0.15 -0.04 1.22 1.23 1u7gA1 GLY 330 H 0.13 0.65 -0.86 -0.55 8.43 7.81 1u7gA1 GLY 330 HA2 0.21 0.01 0.31 -0.51 4.01 4.02 1u7gA1 GLY 330 HA3 0.08 0.02 0.22 -0.51 4.01 3.83 1u7gA1 ILE 331 H 0.14 0.24 -0.21 -0.55 8.25 7.87 1u7gA1 ILE 331 HA 0.05 0.12 0.78 -0.75 4.18 4.37 1u7gA1 ILE 331 HB -0.07 0.02 0.01 -0.04 1.89 1.81 1u7gA1 ILE 331 HG12 -0.05 -0.04 -0.03 -0.04 1.49 1.34 1u7gA1 ILE 331 HG13 0.02 0.09 -0.08 -0.04 1.21 1.20 1u7gA1 ILE 331 HG23 -0.64 -0.02 -0.16 -0.04 0.93 0.07 1u7gA1 ILE 331 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 1u7gA1 PHE 332 H 0.25 0.21 -0.07 -0.55 8.34 8.18 1u7gA1 PHE 332 HA 0.03 0.06 0.23 -0.75 4.62 4.19 1u7gA1 PHE 332 HB2 0.06 0.13 0.05 -0.04 3.15 3.35 1u7gA1 PHE 332 HB3 0.03 -0.08 0.08 -0.04 3.06 3.06 1u7gA1 PHE 332 HD2 0.04 0.07 0.00 -0.04 7.28 7.34 1u7gA1 PHE 332 HE2 0.02 0.02 -0.06 -0.04 7.38 7.31 1u7gA1 PHE 332 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.24 1u7gA1 ALA 333 H 0.12 0.43 -0.41 -0.55 8.40 7.99 1u7gA1 ALA 333 HA 0.02 0.28 0.60 -0.75 4.34 4.49 1u7gA1 ALA 333 HB3 -0.09 0.03 0.02 -0.04 1.41 1.33 1u7gA1 ALA 334 H -0.16 0.47 -0.39 -0.55 8.40 7.78 1u7gA1 ALA 334 HA -0.73 0.01 0.34 -0.75 4.34 3.21 1u7gA1 ALA 334 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 1u7gA1 SER 335 H -0.15 0.15 0.16 -0.55 8.46 8.08 1u7gA1 SER 335 HA -0.06 0.41 0.11 -0.75 4.49 4.20 1u7gA1 SER 335 HB2 -0.04 0.00 0.08 -0.04 3.95 3.95 1u7gA1 SER 335 HB3 -0.02 0.00 -0.23 -0.04 3.93 3.64 1u7gA1 SER 336 H -0.03 0.03 -0.22 -0.55 8.46 7.70 1u7gA1 SER 336 HA 0.00 0.12 0.39 -0.75 4.49 4.25 1u7gA1 SER 336 HB2 0.00 0.03 0.05 -0.04 3.95 4.00 1u7gA1 SER 336 HB3 0.01 0.00 0.08 -0.04 3.93 3.98 1u7gA1 LEU 337 H -0.02 0.30 -0.61 -0.55 8.37 7.50 1u7gA1 LEU 337 HA 0.05 0.16 0.80 -0.75 4.35 4.61 1u7gA1 LEU 337 HB2 0.01 0.16 0.02 -0.04 1.64 1.78 1u7gA1 LEU 337 HB3 0.18 -0.07 0.13 -0.04 1.64 1.85 1u7gA1 LEU 337 HG -0.07 -0.12 -0.23 -0.04 1.64 1.18 1u7gA1 LEU 337 HD13 -0.50 0.05 -0.12 -0.04 0.93 0.32 1u7gA1 LEU 337 HD23 -0.00 0.03 -0.08 -0.04 0.89 0.80 1u7gA1 GLY 338 H 0.01 0.51 -0.33 -0.55 8.43 8.07 1u7gA1 GLY 338 HA2 0.02 0.06 0.33 -0.51 4.01 3.90 1u7gA1 GLY 338 HA3 0.04 -0.09 0.56 -0.51 4.01 4.01 1u7gA1 GLY 339 H -0.00 0.42 -0.18 -0.55 8.43 8.12 1u7gA1 GLY 339 HA2 0.03 -0.01 0.47 -0.51 4.01 3.99 1u7gA1 GLY 339 HA3 0.00 0.19 0.33 -0.51 4.01 4.02 1u7gA1 VAL 340 H 0.03 0.60 0.33 -0.55 8.24 8.65 1u7gA1 VAL 340 HA 0.02 0.01 0.36 -0.75 4.13 3.76 1u7gA1 VAL 340 HB 0.13 0.01 0.18 -0.04 2.12 2.40 1u7gA1 VAL 340 HG13 0.19 0.12 0.14 -0.04 0.97 1.39 1u7gA1 VAL 340 HG23 0.10 -0.04 0.04 -0.04 0.95 1.00 1u7gA1 GLY 341 H -0.22 0.57 -0.15 -0.55 8.43 8.08 1u7gA1 GLY 341 HA2 -0.11 -0.10 0.81 -0.51 4.01 4.10 1u7gA1 GLY 341 HA3 -0.04 0.29 -0.65 -0.51 4.01 3.11 1u7gA1 PHE 342 H -0.09 0.02 0.17 -0.55 8.34 7.89 1u7gA1 PHE 342 HA -0.01 0.25 0.92 -0.75 4.62 5.02 1u7gA1 PHE 342 HB2 0.01 0.14 0.07 -0.04 3.15 3.33 1u7gA1 PHE 342 HB3 0.01 -0.04 0.11 -0.04 3.06 3.11 1u7gA1 PHE 342 HD2 -0.01 0.06 0.04 -0.04 7.28 7.33 1u7gA1 PHE 342 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.32 1u7gA1 PHE 342 HZ -0.03 0.15 -0.00 -0.04 7.32 7.40 1u7gA1 ALA 343 H 0.18 0.13 0.09 -0.55 8.40 8.26 1u7gA1 ALA 343 HA 0.07 0.10 0.38 -0.75 4.34 4.14 1u7gA1 ALA 343 HB3 0.06 0.01 0.10 -0.04 1.41 1.55 1u7gA1 GLU 344 H 0.04 0.13 0.15 -0.55 8.60 8.37 1u7gA1 GLU 344 HA 0.03 0.02 0.39 -0.75 4.29 3.98 1u7gA1 GLU 344 HB2 0.01 0.03 0.17 -0.04 2.09 2.26 1u7gA1 GLU 344 HB3 0.00 0.01 0.01 -0.04 1.99 1.98 1u7gA1 GLU 344 HG2 0.03 0.01 0.08 -0.04 2.34 2.42 1u7gA1 GLU 344 HG3 0.02 0.02 0.07 -0.04 2.34 2.42 1u7gA1 GLY 345 H 0.01 0.12 0.19 -0.55 8.43 8.20 1u7gA1 GLY 345 HA2 -0.03 -0.04 0.35 -0.51 4.01 3.78 1u7gA1 GLY 345 HA3 -0.05 0.10 0.44 -0.51 4.01 3.99 1u7gA1 VAL 346 H 0.03 0.53 -0.43 -0.55 8.24 7.81 1u7gA1 VAL 346 HA -0.11 0.06 0.55 -0.75 4.13 3.88 1u7gA1 VAL 346 HB 0.11 0.04 0.02 -0.04 2.12 2.25 1u7gA1 VAL 346 HG13 -0.12 -0.03 -0.08 -0.04 0.97 0.69 1u7gA1 VAL 346 HG23 0.03 0.06 -0.18 -0.04 0.95 0.81 1u7gA1 THR 347 H -0.08 0.12 0.18 -0.55 8.28 7.94 1u7gA1 THR 347 HA -0.08 0.26 0.84 -0.75 4.39 4.65 1u7gA1 THR 347 HB -0.06 0.06 0.17 -0.04 4.32 4.46 1u7gA1 THR 347 HG23 -0.03 0.04 -0.03 -0.04 1.22 1.15 1u7gA1 GLY 349 HA2 -0.07 0.01 0.35 -0.51 4.01 3.79 1u7gA1 GLY 349 HA3 -0.05 0.03 0.24 -0.51 4.01 3.72 1u7gA1 HIS 350 H -0.03 0.14 -0.90 -0.55 8.41 7.08 1u7gA1 HIS 350 HA -0.08 0.04 0.51 -0.75 4.63 4.35 1u7gA1 HIS 350 HB2 -0.09 -0.04 0.13 -0.04 3.26 3.22 1u7gA1 HIS 350 HB3 -0.16 0.05 0.22 -0.04 3.20 3.26 1u7gA1 HIS 350 HD2 -0.05 -0.04 0.05 -0.04 6.97 6.89 1u7gA1 HIS 350 HE1 -0.05 0.17 -0.00 -0.04 7.75 7.82 1u7gA1 GLN 351 H -0.25 0.69 0.34 -0.55 8.47 8.70 1u7gA1 GLN 351 HA -0.16 0.10 0.42 -0.75 4.36 3.97 1u7gA1 GLN 351 HB2 -0.53 0.01 0.12 -0.04 2.15 1.71 1u7gA1 GLN 351 HB3 -0.43 0.08 0.06 -0.04 2.02 1.69 1u7gA1 GLN 351 HG2 0.23 0.04 0.02 -0.04 2.40 2.65 1u7gA1 GLN 351 HG3 0.01 -0.07 -0.05 -0.04 2.39 2.24 1u7gA1 GLN 351 HE21 0.03 0.58 0.04 -0.04 6.97 7.58 1u7gA1 GLN 351 HE22 0.02 -0.17 0.07 -0.04 7.69 7.57 1u7gA1 LEU 352 H -0.15 0.13 -0.30 -0.55 8.37 7.51 1u7gA1 LEU 352 HA -0.03 0.09 0.49 -0.75 4.35 4.14 1u7gA1 LEU 352 HB2 -0.07 0.08 0.12 -0.04 1.64 1.73 1u7gA1 LEU 352 HB3 -0.03 -0.02 -0.00 -0.04 1.64 1.54 1u7gA1 LEU 352 HG -0.05 0.05 -0.08 -0.04 1.64 1.52 1u7gA1 LEU 352 HD13 -0.03 -0.01 0.00 -0.04 0.93 0.85 1u7gA1 LEU 352 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 1u7gA1 LEU 353 H -0.14 0.55 -0.12 -0.55 8.37 8.11 1u7gA1 LEU 353 HA -0.06 -0.01 0.56 -0.75 4.35 4.08 1u7gA1 LEU 353 HB2 -0.23 0.16 0.21 -0.04 1.64 1.74 1u7gA1 LEU 353 HB3 -0.09 -0.06 0.05 -0.04 1.64 1.49 1u7gA1 LEU 353 HG -0.07 0.20 0.14 -0.04 1.64 1.86 1u7gA1 LEU 353 HD13 -0.03 -0.03 0.00 -0.04 0.93 0.84 1u7gA1 LEU 353 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.81 1u7gA1 VAL 354 H -0.25 0.55 -0.14 -0.55 8.24 7.85 1u7gA1 VAL 354 HA -0.07 -0.01 0.44 -0.75 4.13 3.74 1u7gA1 VAL 354 HB -0.13 0.12 0.17 -0.04 2.12 2.24 1u7gA1 VAL 354 HG13 0.02 -0.01 -0.34 -0.04 0.97 0.60 1u7gA1 VAL 354 HG23 -0.31 0.04 0.04 -0.04 0.95 0.68 1u7gA1 GLN 355 H -0.05 0.65 -0.07 -0.55 8.47 8.46 1u7gA1 GLN 355 HA 0.02 -0.01 0.42 -0.75 4.36 4.04 1u7gA1 GLN 355 HB2 0.02 0.05 0.13 -0.04 2.15 2.30 1u7gA1 GLN 355 HB3 0.05 -0.01 -0.16 -0.04 2.02 1.87 1u7gA1 GLN 355 HG2 0.01 0.30 0.12 -0.04 2.40 2.79 1u7gA1 GLN 355 HG3 0.06 -0.00 0.06 -0.04 2.39 2.47 1u7gA1 GLN 355 HE21 0.11 0.45 0.21 -0.04 6.97 7.70 1u7gA1 GLN 355 HE22 0.11 0.57 0.16 -0.04 7.69 8.49 1u7gA1 LEU 356 H -0.01 0.64 -0.14 -0.55 8.37 8.31 1u7gA1 LEU 356 HA 0.03 -0.00 0.41 -0.75 4.35 4.03 1u7gA1 LEU 356 HB2 -0.01 0.11 0.21 -0.04 1.64 1.91 1u7gA1 LEU 356 HB3 0.01 -0.08 -0.00 -0.04 1.64 1.53 1u7gA1 LEU 356 HG 0.00 0.14 0.07 -0.04 1.64 1.82 1u7gA1 LEU 356 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 1u7gA1 LEU 356 HD23 0.02 -0.02 0.01 -0.04 0.89 0.87 1u7gA1 GLU 357 H -0.01 0.75 -0.14 -0.55 8.60 8.66 1u7gA1 GLU 357 HA 0.03 -0.04 0.48 -0.75 4.29 4.00 1u7gA1 GLU 357 HB2 0.02 0.13 0.17 -0.04 2.09 2.36 1u7gA1 GLU 357 HB3 0.04 -0.08 0.03 -0.04 1.99 1.94 1u7gA1 GLU 357 HG2 0.03 -0.10 0.03 -0.04 2.34 2.26 1u7gA1 GLU 357 HG3 -0.00 0.21 0.13 -0.04 2.34 2.63 1u7gA1 SER 358 H 0.01 0.70 -0.16 -0.55 8.46 8.45 1u7gA1 SER 358 HA -0.03 -0.02 0.38 -0.75 4.49 4.07 1u7gA1 SER 358 HB2 -0.04 0.00 0.05 -0.04 3.95 3.91 1u7gA1 SER 358 HB3 -0.01 0.00 0.12 -0.04 3.93 3.99 1u7gA1 ILE 359 H 0.03 0.63 -0.16 -0.55 8.25 8.20 1u7gA1 ILE 359 HA 0.06 -0.02 0.40 -0.75 4.18 3.87 1u7gA1 ILE 359 HB 0.05 0.13 0.19 -0.04 1.89 2.22 1u7gA1 ILE 359 HG12 0.09 -0.06 -0.00 -0.04 1.49 1.48 1u7gA1 ILE 359 HG13 0.06 0.08 0.04 -0.04 1.21 1.35 1u7gA1 ILE 359 HG23 0.08 -0.02 -0.12 -0.04 0.93 0.83 1u7gA1 ILE 359 HD13 0.07 -0.02 -0.08 -0.04 0.88 0.80 1u7gA1 ALA 360 H 0.05 0.72 -0.05 -0.55 8.40 8.57 1u7gA1 ALA 360 HA 0.07 -0.02 0.38 -0.75 4.34 4.01 1u7gA1 ALA 360 HB3 0.05 0.01 0.11 -0.04 1.41 1.54 1u7gA1 ILE 361 H 0.05 0.72 -0.15 -0.55 8.25 8.32 1u7gA1 ILE 361 HA 0.13 -0.02 0.40 -0.75 4.18 3.93 1u7gA1 ILE 361 HB 0.02 0.12 0.12 -0.04 1.89 2.11 1u7gA1 ILE 361 HG12 0.12 -0.07 0.02 -0.04 1.49 1.52 1u7gA1 ILE 361 HG13 0.07 0.04 0.06 -0.04 1.21 1.34 1u7gA1 ILE 361 HG23 0.11 -0.02 -0.12 -0.04 0.93 0.86 1u7gA1 ILE 361 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 1u7gA1 THR 362 H 0.05 0.60 -0.21 -0.55 8.28 8.17 1u7gA1 THR 362 HA 0.05 0.01 0.36 -0.75 4.39 4.06 1u7gA1 THR 362 HB 0.07 0.09 0.12 -0.04 4.32 4.56 1u7gA1 THR 362 HG23 0.07 -0.01 -0.18 -0.04 1.22 1.05 1u7gA1 ILE 363 H 0.11 0.70 -0.10 -0.55 8.25 8.41 1u7gA1 ILE 363 HA 0.15 0.00 0.36 -0.75 4.18 3.94 1u7gA1 ILE 363 HB 0.09 0.09 0.15 -0.04 1.89 2.18 1u7gA1 ILE 363 HG12 0.12 -0.05 0.01 -0.04 1.49 1.53 1u7gA1 ILE 363 HG13 0.11 0.16 0.07 -0.04 1.21 1.50 1u7gA1 ILE 363 HG23 0.09 -0.02 -0.11 -0.04 0.93 0.84 1u7gA1 ILE 363 HD13 0.09 -0.02 -0.07 -0.04 0.88 0.84 1u7gA1 VAL 364 H 0.13 0.65 -0.09 -0.55 8.24 8.38 1u7gA1 VAL 364 HA 0.08 0.01 0.42 -0.75 4.13 3.89 1u7gA1 VAL 364 HB 0.12 0.08 0.14 -0.04 2.12 2.42 1u7gA1 VAL 364 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 1u7gA1 VAL 364 HG23 0.06 0.03 0.04 -0.04 0.95 1.04 1u7gA1 TRP 365 H 0.32 0.74 -0.06 -0.55 7.97 8.41 1u7gA1 TRP 365 HA 0.01 -0.03 0.41 -0.75 4.62 4.24 1u7gA1 TRP 365 HB2 0.00 0.04 0.15 -0.04 3.23 3.39 1u7gA1 TRP 365 HB3 0.01 0.04 0.17 -0.04 3.23 3.40 1u7gA1 TRP 365 HD1 -0.10 -0.09 -0.21 -0.04 7.22 6.78 1u7gA1 TRP 365 HE1 -0.12 0.74 0.34 -0.04 10.20 11.12 1u7gA1 TRP 365 HE3 -0.02 -0.01 0.01 -0.04 7.59 7.53 1u7gA1 TRP 365 HZ2 -0.04 0.05 0.03 -0.04 7.44 7.44 1u7gA1 TRP 365 HZ3 -0.33 -0.06 -0.02 -0.04 7.13 6.69 1u7gA1 TRP 365 HH2 -0.46 -0.07 -0.01 -0.04 7.19 6.61 1u7gA1 SER 366 H 0.34 0.73 -0.03 -0.55 8.46 8.95 1u7gA1 SER 366 HA 0.41 -0.01 0.47 -0.75 4.49 4.60 1u7gA1 SER 366 HB2 0.35 -0.00 0.14 -0.04 3.95 4.40 1u7gA1 SER 366 HB3 0.32 0.06 0.12 -0.04 3.93 4.39 1u7gA1 GLY 367 H 0.22 0.60 -0.21 -0.55 8.43 8.49 1u7gA1 GLY 367 HA2 0.22 -0.00 0.32 -0.51 4.01 4.04 1u7gA1 GLY 367 HA3 0.14 0.09 0.31 -0.51 4.01 4.04 1u7gA1 VAL 368 H 0.09 0.79 -0.02 -0.55 8.24 8.54 1u7gA1 VAL 368 HA 0.08 -0.02 0.49 -0.75 4.13 3.93 1u7gA1 VAL 368 HB -0.11 0.15 0.18 -0.04 2.12 2.30 1u7gA1 VAL 368 HG13 -0.09 -0.03 -0.13 -0.04 0.97 0.68 1u7gA1 VAL 368 HG23 -0.05 0.01 0.06 -0.04 0.95 0.93 1u7gA1 VAL 369 H 0.07 0.73 -0.07 -0.55 8.24 8.42 1u7gA1 VAL 369 HA 0.02 -0.01 0.41 -0.75 4.13 3.79 1u7gA1 VAL 369 HB 0.12 0.09 0.12 -0.04 2.12 2.40 1u7gA1 VAL 369 HG13 -0.02 -0.05 -0.23 -0.04 0.97 0.64 1u7gA1 VAL 369 HG23 -0.20 0.07 -0.05 -0.04 0.95 0.73 1u7gA1 ALA 370 H 0.41 0.83 -0.10 -0.55 8.40 8.99 1u7gA1 ALA 370 HA 0.40 -0.05 0.41 -0.75 4.34 4.34 1u7gA1 ALA 370 HB3 0.32 0.02 0.13 -0.04 1.41 1.84 1u7gA1 PHE 371 H 0.39 0.67 -0.15 -0.55 8.34 8.70 1u7gA1 PHE 371 HA 0.29 -0.02 0.41 -0.75 4.62 4.55 1u7gA1 PHE 371 HB2 0.13 0.06 0.14 -0.04 3.15 3.44 1u7gA1 PHE 371 HB3 0.09 0.15 0.22 -0.04 3.06 3.48 1u7gA1 PHE 371 HD2 0.10 0.04 -0.06 -0.04 7.28 7.32 1u7gA1 PHE 371 HE2 0.07 -0.01 -0.04 -0.04 7.38 7.37 1u7gA1 PHE 371 HZ 0.06 -0.02 -0.02 -0.04 7.32 7.29 1u7gA1 ILE 372 H 0.25 0.66 -0.15 -0.55 8.25 8.46 1u7gA1 ILE 372 HA -0.04 -0.04 0.44 -0.75 4.18 3.79 1u7gA1 ILE 372 HB 0.06 0.16 0.20 -0.04 1.89 2.27 1u7gA1 ILE 372 HG12 0.10 -0.08 0.03 -0.04 1.49 1.50 1u7gA1 ILE 372 HG13 0.22 0.11 0.08 -0.04 1.21 1.57 1u7gA1 ILE 372 HG23 -0.00 -0.03 -0.10 -0.04 0.93 0.75 1u7gA1 ILE 372 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.75 1u7gA1 GLY 373 H 0.08 0.66 -0.19 -0.55 8.43 8.44 1u7gA1 GLY 373 HA2 0.00 -0.02 0.31 -0.51 4.01 3.80 1u7gA1 GLY 373 HA3 -0.05 0.04 0.33 -0.51 4.01 3.81 1u7gA1 TYR 374 H 0.06 0.82 0.00 -0.55 8.29 8.62 1u7gA1 TYR 374 HA 0.08 -0.01 0.52 -0.75 4.56 4.39 1u7gA1 TYR 374 HB2 -0.07 0.11 0.13 -0.04 3.06 3.19 1u7gA1 TYR 374 HB3 -0.08 -0.06 -0.01 -0.04 2.98 2.79 1u7gA1 TYR 374 HD2 -0.09 -0.03 -0.14 -0.04 7.15 6.85 1u7gA1 TYR 374 HE2 -0.54 0.01 -0.05 -0.04 6.85 6.23 1u7gA1 LYS 375 H -0.10 0.68 -0.21 -0.55 8.42 8.24 1u7gA1 LYS 375 HA -0.10 -0.02 0.40 -0.75 4.32 3.85 1u7gA1 LYS 375 HB2 -0.28 0.14 0.17 -0.04 1.87 1.85 1u7gA1 LYS 375 HB3 -0.16 -0.07 0.00 -0.04 1.79 1.52 1u7gA1 LYS 375 HG2 -0.89 0.08 0.05 -0.04 1.46 0.66 1u7gA1 LYS 375 HG3 -0.95 -0.04 -0.02 -0.04 1.46 0.41 1u7gA1 LYS 375 HD2 -0.12 -0.04 0.01 -0.04 1.69 1.51 1u7gA1 LYS 375 HD3 -0.15 -0.04 0.02 -0.04 1.68 1.47 1u7gA1 LYS 375 HE2 -0.19 0.04 -0.01 -0.04 2.99 2.78 1u7gA1 LYS 375 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1u7gA1 LEU 376 H -0.02 0.75 -0.09 -0.55 8.37 8.46 1u7gA1 LEU 376 HA -0.01 -0.01 0.42 -0.75 4.35 4.00 1u7gA1 LEU 376 HB2 -0.01 0.02 0.12 -0.04 1.64 1.73 1u7gA1 LEU 376 HB3 0.01 0.10 0.16 -0.04 1.64 1.87 1u7gA1 LEU 376 HG 0.01 -0.03 -0.20 -0.04 1.64 1.38 1u7gA1 LEU 376 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 1u7gA1 LEU 376 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 1u7gA1 ALA 377 H 0.06 0.63 -0.19 -0.55 8.40 8.36 1u7gA1 ALA 377 HA 0.05 -0.04 0.40 -0.75 4.34 3.99 1u7gA1 ALA 377 HB3 0.11 0.01 0.11 -0.04 1.41 1.60 1u7gA1 ASP 378 H 0.03 0.76 -0.15 -0.55 8.40 8.50 1u7gA1 ASP 378 HA 0.01 -0.23 0.35 -0.75 4.63 4.01 1u7gA1 ASP 378 HB2 -0.01 0.21 0.18 -0.04 2.71 3.06 1u7gA1 ASP 378 HB3 -0.02 0.09 0.10 -0.04 2.70 2.83 1u7gA1 LEU 379 H -0.00 0.75 -0.15 -0.55 8.37 8.42 1u7gA1 LEU 379 HA -0.00 -0.01 0.33 -0.75 4.35 3.92 1u7gA1 LEU 379 HB2 -0.00 0.09 0.14 -0.04 1.64 1.82 1u7gA1 LEU 379 HB3 -0.00 -0.08 0.06 -0.04 1.64 1.57 1u7gA1 LEU 379 HG -0.02 0.03 0.07 -0.04 1.64 1.68 1u7gA1 LEU 379 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.73 1u7gA1 LEU 379 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 1u7gA1 THR 380 H 0.01 0.35 -0.38 -0.55 8.28 7.72 1u7gA1 THR 380 HA 0.01 0.14 0.76 -0.75 4.39 4.55 1u7gA1 THR 380 HB 0.02 -0.08 -0.01 -0.04 4.32 4.20 1u7gA1 THR 380 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1u7gA1 VAL 381 H 0.02 0.60 0.19 -0.55 8.24 8.50 1u7gA1 VAL 381 HA 0.02 0.20 1.02 -0.75 4.13 4.61 1u7gA1 VAL 381 HB 0.04 -0.07 0.07 -0.04 2.12 2.12 1u7gA1 VAL 381 HG13 0.04 -0.03 -0.18 -0.04 0.97 0.76 1u7gA1 VAL 381 HG23 0.04 0.04 -0.19 -0.04 0.95 0.80 1u7gA1 GLY 382 H 0.02 0.27 0.12 -0.55 8.43 8.29 1u7gA1 GLY 382 HA2 0.00 0.04 0.50 -0.51 4.01 4.04 1u7gA1 GLY 382 HA3 0.01 0.16 0.80 -0.51 4.01 4.47 1u7gA1 LEU 383 H -0.01 0.12 0.17 -0.55 8.37 8.11 1u7gA1 LEU 383 HA 0.02 0.05 0.40 -0.75 4.35 4.07 1u7gA1 LEU 383 HB2 -0.03 -0.04 0.20 -0.04 1.64 1.72 1u7gA1 LEU 383 HB3 -0.05 0.08 -0.10 -0.04 1.64 1.53 1u7gA1 LEU 383 HG 0.02 -0.03 0.05 -0.04 1.64 1.64 1u7gA1 LEU 383 HD13 -0.07 0.00 -0.06 -0.04 0.93 0.76 1u7gA1 LEU 383 HD23 0.08 -0.01 -0.00 -0.04 0.89 0.91 1u7gA1 ARG 384 H -0.02 0.01 0.05 -0.55 8.46 7.95 1u7gA1 ARG 384 HA -0.04 0.30 0.38 -0.75 4.34 4.22 1u7gA1 ARG 384 HB2 -0.04 -0.11 0.17 -0.04 1.90 1.88 1u7gA1 ARG 384 HB3 -0.03 0.04 0.04 -0.04 1.80 1.82 1u7gA1 ARG 384 HG2 -0.05 0.21 0.14 -0.04 1.67 1.92 1u7gA1 ARG 384 HG3 -0.06 -0.12 0.10 -0.04 1.67 1.55 1u7gA1 ARG 384 HD2 -0.04 0.07 -0.06 -0.04 3.22 3.15 1u7gA1 ARG 384 HD3 -0.04 0.04 -0.00 -0.04 3.22 3.18 1u7gA1 VAL 385 H -0.02 0.46 0.05 -0.55 8.24 8.17 1u7gA1 VAL 385 HA 0.00 0.04 0.27 -0.75 4.13 3.69 1u7gA1 VAL 385 HB -0.02 0.08 0.04 -0.04 2.12 2.18 1u7gA1 VAL 385 HG13 -0.01 -0.01 0.03 -0.04 0.97 0.94 1u7gA1 VAL 385 HG23 0.00 0.02 -0.39 -0.04 0.95 0.54