============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 8 1.000 -15.520 55.107 -12.886 -99.200 -91.000 TYR 12 0.840 -11.915 48.340 -9.056 -99.200 -91.000 HIS 13 0.900 -9.344 49.922 -19.325 -99.200 -91.000 TRP 20 1.040 -29.693 49.222 -18.240 -99.200 -91.000 TRP6 20 1.020 -30.520 47.580 -19.737 -99.200 -91.000 HIS 22 0.900 -35.451 45.420 -10.301 -99.200 -91.000 PHE 23 1.000 -34.588 50.050 -6.453 -99.200 -91.000 TRP 27 1.040 -21.255 50.567 -15.615 -99.200 -91.000 TRP6 27 1.020 -21.275 51.318 -17.855 -99.200 -91.000 TRP 30 1.040 -7.520 43.990 -16.539 -99.200 -91.000 TRP6 30 1.020 -7.548 41.642 -16.248 -99.200 -91.000 PHE 37 1.000 -11.795 40.393 -17.994 -99.200 -91.000 HIS 48 0.900 -35.461 54.689 0.176 -99.200 -91.000 TYR 49 0.840 -33.571 55.053 -5.821 -99.200 -91.000 PHE 83 1.000 -15.282 52.876 -7.043 -99.200 -91.000 HIS 92 0.900 -24.437 58.286 -9.569 -99.200 -91.000 PHE 97 1.000 -20.912 43.164 -5.247 -99.200 -91.000 HIS 102 0.900 -27.147 34.634 -18.396 -99.200 -91.000 HIS 103 0.900 -32.272 36.380 -13.011 -99.200 -91.000 TRP 107 1.040 -29.469 29.197 -16.125 -99.200 -91.000 TRP6 107 1.020 -28.951 28.115 -18.151 -99.200 -91.000 TYR 113 0.840 -41.859 30.661 -17.418 -99.200 -91.000 TYR 134 0.840 -20.227 33.322 6.651 -99.200 -91.000 HIS 136 0.900 -30.530 31.876 8.232 -99.200 -91.000 HIS 143 0.900 -31.308 37.421 0.573 -99.200 -91.000 TYR 159 0.840 -20.037 33.128 -19.927 -99.200 -91.000 TRP 192 1.040 -26.535 42.659 11.167 -99.200 -91.000 TRP6 192 1.020 -26.646 44.751 10.088 -99.200 -91.000 HIS 194 0.900 -31.023 39.833 19.128 -99.200 -91.000 HIS 196 0.900 -36.367 42.078 12.539 -99.200 -91.000 PHE 197 1.000 -31.128 48.092 7.923 -99.200 -91.000 TYR 206 0.840 -40.285 33.448 -4.389 -99.200 -91.000 TYR 217 0.840 -38.463 39.857 9.721 -99.200 -91.000 TRP 224 1.040 -42.923 30.262 3.712 -99.200 -91.000 TRP6 224 1.020 -44.597 29.108 4.865 -99.200 -91.000 PHE 231 1.000 -44.197 23.208 -5.921 -99.200 -91.000 TYR 238 0.840 -44.154 32.838 -8.955 -99.200 -91.000 PHE 240 1.000 -47.602 28.441 -0.285 -99.200 -91.000 HIS 243 0.900 -54.000 35.098 -8.589 -99.200 -91.000 TYR 248 0.840 -60.689 36.086 -2.540 -99.200 -91.000 HIS 254 0.900 -48.993 34.000 0.445 -99.200 -91.000 HIS 257 0.900 -54.557 29.298 -3.098 -99.200 -91.000 HIS 268 0.900 -53.937 29.806 22.654 -99.200 -91.000 PHE 269 1.000 -47.632 31.195 13.847 -99.200 -91.000 TYR 275 0.840 -49.895 43.350 9.493 -99.200 -91.000 PHE 279 1.000 -54.989 38.808 7.060 -99.200 -91.000 PHE 280 1.000 -56.403 33.486 10.767 -99.200 -91.000 HIS 288 0.900 -63.450 39.093 4.912 -99.200 -91.000 TRP 295 1.040 -54.002 18.776 -4.874 -99.200 -91.000 TRP6 295 1.020 -53.542 20.229 -6.675 -99.200 -91.000 PHE 298 1.000 -47.353 11.215 -2.422 -99.200 -91.000 TYR 305 0.840 -46.194 20.439 -11.029 -99.200 -91.000 TRP 307 1.040 -42.425 15.520 -9.734 -99.200 -91.000 TRP6 307 1.020 -40.773 15.996 -8.141 -99.200 -91.000 HIS 309 0.900 -47.557 6.780 -6.683 -99.200 -91.000 PHE 315 1.000 -38.880 18.926 -3.990 -99.200 -91.000 PHE 318 1.000 -34.767 19.634 1.446 -99.200 -91.000 HIS 339 0.900 -34.815 15.540 4.793 -99.200 -91.000 TRP 341 1.040 -34.932 15.711 -1.974 -99.200 -91.000 TRP6 341 1.020 -34.430 17.861 -2.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x7gA1 PRO 81 HA 0.09 -0.10 0.20 -0.51 4.44 4.12 2x7gA1 PRO 81 HB2 0.01 0.01 -0.05 -0.04 2.28 2.21 2x7gA1 PRO 81 HB3 0.05 -0.06 0.01 -0.04 2.02 1.98 2x7gA1 PRO 81 HG2 0.15 0.03 0.08 -0.04 2.03 2.25 2x7gA1 PRO 81 HG3 0.12 -0.01 0.02 -0.04 2.03 2.12 2x7gA1 PRO 81 HD2 0.10 0.06 0.01 -0.04 3.68 3.81 2x7gA1 PRO 81 HD3 0.10 -0.04 0.02 -0.04 3.65 3.69 2x7gA1 VAL 82 H 0.06 0.23 0.10 -0.55 8.24 8.08 2x7gA1 VAL 82 HA 0.07 0.12 0.49 -0.75 4.13 4.05 2x7gA1 VAL 82 HB -0.47 -0.03 -0.03 -0.04 2.12 1.54 2x7gA1 VAL 82 HG13 -1.22 -0.00 -0.16 -0.04 0.97 -0.45 2x7gA1 VAL 82 HG23 -0.41 0.00 -0.15 -0.04 0.95 0.35 2x7gA1 LYS 83 H -0.13 0.20 0.10 -0.55 8.42 8.03 2x7gA1 LYS 83 HA -0.03 0.19 0.79 -0.75 4.32 4.51 2x7gA1 LYS 83 HB2 -0.03 -0.04 -0.08 -0.04 1.87 1.67 2x7gA1 LYS 83 HB3 -0.00 0.11 -0.05 -0.04 1.79 1.80 2x7gA1 ILE 84 H 0.05 0.17 0.10 -0.55 8.25 8.01 2x7gA1 ILE 84 HA 0.03 0.05 0.26 -0.75 4.18 3.76 2x7gA1 ILE 84 HB 0.07 -0.02 0.14 -0.04 1.89 2.04 2x7gA1 ILE 84 HG12 0.17 0.08 0.00 -0.04 1.49 1.70 2x7gA1 ILE 84 HG13 0.33 -0.04 -0.15 -0.04 1.21 1.31 2x7gA1 ILE 84 HG23 0.06 0.05 -0.09 -0.04 0.93 0.90 2x7gA1 ILE 84 HD13 0.23 -0.05 0.03 -0.04 0.88 1.05 2x7gA1 GLY 85 H -0.03 0.49 0.28 -0.55 8.43 8.63 2x7gA1 GLY 85 HA2 -0.03 0.08 0.41 -0.51 4.01 3.95 2x7gA1 GLY 85 HA3 0.03 0.11 0.74 -0.51 4.01 4.38 2x7gA1 ASP 86 H -0.05 0.25 -0.30 -0.55 8.40 7.76 2x7gA1 ASP 86 HA -0.12 0.06 0.47 -0.75 4.63 4.29 2x7gA1 ASP 86 HB2 -0.15 0.05 0.09 -0.04 2.71 2.66 2x7gA1 ASP 86 HB3 -0.70 0.00 -0.04 -0.04 2.70 1.91 2x7gA1 LEU 87 H -0.27 0.18 0.15 -0.55 8.37 7.88 2x7gA1 LEU 87 HA 0.00 0.29 0.71 -0.75 4.35 4.60 2x7gA1 LEU 87 HB2 -0.07 0.11 -0.08 -0.04 1.64 1.56 2x7gA1 LEU 87 HB3 -0.14 -0.02 0.10 -0.04 1.64 1.54 2x7gA1 LEU 87 HG -0.11 -0.18 -0.38 -0.04 1.64 0.92 2x7gA1 LEU 87 HD13 -0.06 0.02 -0.38 -0.04 0.93 0.46 2x7gA1 LEU 87 HD23 -0.10 0.03 -0.14 -0.04 0.89 0.63 2x7gA1 PHE 88 H 0.15 0.58 0.19 -0.55 8.34 8.71 2x7gA1 PHE 88 HA -0.05 0.20 1.00 -0.75 4.62 5.02 2x7gA1 PHE 88 HB2 0.18 0.05 0.06 -0.04 3.15 3.40 2x7gA1 PHE 88 HB3 -0.01 0.02 -0.04 -0.04 3.06 2.99 2x7gA1 PHE 88 HD2 0.09 0.03 -0.06 -0.04 7.28 7.30 2x7gA1 PHE 88 HE2 -0.10 0.00 -0.03 -0.04 7.38 7.22 2x7gA1 PHE 88 HZ -0.10 0.06 0.06 -0.04 7.32 7.30 2x7gA1 ASN 89 H -0.05 0.23 0.14 -0.55 8.53 8.30 2x7gA1 ASN 89 HA -0.21 0.09 0.32 -0.75 4.76 4.21 2x7gA1 ASN 89 HB2 -1.34 -0.05 -0.26 -0.04 2.88 1.19 2x7gA1 ASN 89 HB3 -0.44 0.07 -0.06 -0.04 2.79 2.32 2x7gA1 ASN 89 HD21 -0.02 0.07 -0.01 -0.04 7.03 7.03 2x7gA1 ASN 89 HD22 -0.09 -0.03 -0.05 -0.04 7.74 7.53 2x7gA1 GLY 90 H -0.14 0.05 -0.53 -0.55 8.43 7.27 2x7gA1 GLY 90 HA2 -0.12 0.02 0.16 -0.51 4.01 3.55 2x7gA1 GLY 90 HA3 -0.13 0.10 0.40 -0.51 4.01 3.87 2x7gA1 ARG 91 H -0.26 0.35 -0.20 -0.55 8.46 7.80 2x7gA1 ARG 91 HA -0.23 0.09 0.68 -0.75 4.34 4.13 2x7gA1 ARG 91 HB2 -0.46 -0.29 0.10 -0.04 1.90 1.21 2x7gA1 ARG 91 HB3 -0.33 0.19 -0.27 -0.04 1.80 1.35 2x7gA1 ARG 91 HG2 -0.68 0.17 -0.20 -0.04 1.67 0.92 2x7gA1 ARG 91 HG3 -2.06 -0.05 -0.21 -0.04 1.67 -0.68 2x7gA1 ARG 91 HD2 -0.30 0.08 -0.07 -0.04 3.22 2.89 2x7gA1 ARG 91 HD3 -0.39 0.01 -0.09 -0.04 3.22 2.71 2x7gA1 TYR 92 H -0.16 0.52 0.20 -0.55 8.29 8.29 2x7gA1 TYR 92 HA 0.05 0.27 0.83 -0.75 4.56 4.96 2x7gA1 TYR 92 HB2 0.17 -0.10 0.08 -0.04 3.06 3.17 2x7gA1 TYR 92 HB3 0.14 0.03 -0.15 -0.04 2.98 2.97 2x7gA1 TYR 92 HD2 -0.09 -0.01 -0.25 -0.04 7.15 6.76 2x7gA1 TYR 92 HE2 -0.08 0.02 -0.18 -0.04 6.85 6.57 2x7gA1 HIS 93 H 0.29 0.78 0.30 -0.55 8.41 9.23 2x7gA1 HIS 93 HA 0.08 0.29 0.65 -0.75 4.63 4.90 2x7gA1 HIS 93 HB2 0.15 -0.01 0.11 -0.04 3.26 3.47 2x7gA1 HIS 93 HB3 0.28 -0.09 0.28 -0.04 3.20 3.63 2x7gA1 HIS 93 HD2 0.10 -0.04 -0.03 -0.04 6.97 6.96 2x7gA1 HIS 93 HE1 0.02 0.05 0.04 -0.04 7.75 7.82 2x7gA1 VAL 94 H 0.12 0.66 0.23 -0.55 8.24 8.70 2x7gA1 VAL 94 HA 0.16 0.03 0.41 -0.75 4.13 3.98 2x7gA1 VAL 94 HB -0.02 -0.09 0.24 -0.04 2.12 2.21 2x7gA1 VAL 94 HG13 -0.03 -0.01 -0.30 -0.04 0.97 0.59 2x7gA1 VAL 94 HG23 0.13 0.03 -0.07 -0.04 0.95 1.00 2x7gA1 ILE 95 H 0.18 0.68 0.47 -0.55 8.25 9.02 2x7gA1 ILE 95 HA -0.01 0.13 0.85 -0.75 4.18 4.40 2x7gA1 ILE 95 HB 0.15 0.05 0.08 -0.04 1.89 2.12 2x7gA1 ILE 95 HG12 0.21 -0.01 0.04 -0.04 1.49 1.69 2x7gA1 ILE 95 HG13 0.40 -0.03 -0.14 -0.04 1.21 1.39 2x7gA1 ILE 95 HG23 0.06 -0.01 -0.01 -0.04 0.93 0.93 2x7gA1 ILE 95 HD13 0.00 0.00 -0.13 -0.04 0.88 0.72 2x7gA1 ARG 96 H 0.23 0.32 0.29 -0.55 8.46 8.74 2x7gA1 ARG 96 HA 0.18 0.04 0.47 -0.75 4.34 4.28 2x7gA1 ARG 96 HB2 0.03 0.17 -0.30 -0.04 1.90 1.75 2x7gA1 ARG 96 HB3 -0.01 -0.04 -0.12 -0.04 1.80 1.58 2x7gA1 ARG 96 HG2 -0.07 0.12 0.12 -0.04 1.67 1.79 2x7gA1 ARG 96 HG3 0.01 -0.06 0.17 -0.04 1.67 1.76 2x7gA1 ARG 96 HD2 -0.05 -0.04 0.03 -0.04 3.22 3.12 2x7gA1 ARG 96 HD3 -0.02 0.13 0.01 -0.04 3.22 3.29 2x7gA1 LYS 97 H -0.09 0.16 0.14 -0.55 8.42 8.07 2x7gA1 LYS 97 HA -0.76 0.10 0.86 -0.75 4.32 3.76 2x7gA1 LYS 97 HB2 -0.45 0.02 0.13 -0.04 1.87 1.54 2x7gA1 LYS 97 HB3 -0.78 -0.01 -0.04 -0.04 1.79 0.91 2x7gA1 LYS 97 HG2 -2.31 0.02 0.01 -0.04 1.46 -0.86 2x7gA1 LYS 97 HG3 -1.08 -0.01 -0.00 -0.04 1.46 0.32 2x7gA1 LYS 97 HD2 -0.44 0.02 -0.03 -0.04 1.69 1.20 2x7gA1 LYS 97 HD3 -0.87 -0.02 -0.05 -0.04 1.68 0.70 2x7gA1 LYS 97 HE2 -0.30 -0.01 -0.05 -0.04 2.99 2.59 2x7gA1 LYS 97 HE3 0.00 0.02 -0.02 -0.04 2.99 2.94 2x7gA1 LEU 98 H -0.41 0.52 0.35 -0.55 8.37 8.28 2x7gA1 LEU 98 HA -0.25 0.18 0.77 -0.75 4.35 4.30 2x7gA1 LEU 98 HB2 -0.22 -0.03 -0.07 -0.04 1.64 1.28 2x7gA1 LEU 98 HB3 -0.19 0.02 -0.03 -0.04 1.64 1.41 2x7gA1 LEU 98 HG -0.10 -0.11 -0.16 -0.04 1.64 1.24 2x7gA1 LEU 98 HD13 -0.04 -0.01 -0.19 -0.04 0.93 0.65 2x7gA1 LEU 98 HD23 -0.12 0.04 -0.05 -0.04 0.89 0.72 2x7gA1 GLY 99 H -0.65 0.29 0.28 -0.55 8.43 7.80 2x7gA1 GLY 99 HA2 -1.54 0.05 0.21 -0.51 4.01 2.22 2x7gA1 GLY 99 HA3 -0.69 0.20 0.76 -0.51 4.01 3.77 2x7gA1 TRP 100 H -0.25 0.28 0.21 -0.55 7.97 7.66 2x7gA1 TRP 100 HA -0.16 0.06 1.05 -0.75 4.62 4.82 2x7gA1 TRP 100 HB2 -0.15 0.09 0.09 -0.04 3.23 3.22 2x7gA1 TRP 100 HB3 -0.13 0.08 0.13 -0.04 3.23 3.27 2x7gA1 TRP 100 HD1 -0.12 0.01 -0.05 -0.04 7.22 7.02 2x7gA1 TRP 100 HE1 -0.11 0.01 -0.03 -0.04 10.20 10.02 2x7gA1 TRP 100 HE3 -0.13 0.02 0.15 -0.04 7.59 7.60 2x7gA1 TRP 100 HZ2 -0.08 0.02 -0.01 -0.04 7.44 7.32 2x7gA1 TRP 100 HZ3 -0.09 0.02 0.05 -0.04 7.13 7.07 2x7gA1 TRP 100 HH2 -0.07 0.03 0.01 -0.04 7.19 7.11 2x7gA1 GLY 101 H 0.03 0.24 0.02 -0.55 8.43 8.17 2x7gA1 GLY 101 HA2 -0.06 0.18 0.64 -0.51 4.01 4.26 2x7gA1 GLY 101 HA3 -0.01 -0.10 0.33 -0.51 4.01 3.72 2x7gA1 HIS 102 H -0.03 0.08 0.14 -0.55 8.41 8.05 2x7gA1 HIS 102 HA -0.31 0.24 0.71 -0.75 4.63 4.51 2x7gA1 HIS 102 HB2 -1.12 -0.04 0.09 -0.04 3.26 2.15 2x7gA1 HIS 102 HB3 -0.92 0.05 0.06 -0.04 3.20 2.34 2x7gA1 HIS 102 HD2 -0.17 0.03 -0.00 -0.04 6.97 6.78 2x7gA1 HIS 102 HE1 -0.06 0.01 -0.03 -0.04 7.75 7.63 2x7gA1 PHE 103 H -0.15 -0.02 0.03 -0.55 8.34 7.65 2x7gA1 PHE 103 HA -0.25 0.26 0.86 -0.75 4.62 4.73 2x7gA1 PHE 103 HB2 -0.15 0.01 0.06 -0.04 3.15 3.03 2x7gA1 PHE 103 HB3 -0.67 -0.01 0.18 -0.04 3.06 2.52 2x7gA1 PHE 103 HD2 -0.34 0.02 -0.05 -0.04 7.28 6.87 2x7gA1 PHE 103 HE2 -0.02 0.03 -0.06 -0.04 7.38 7.29 2x7gA1 PHE 103 HZ -0.02 0.04 -0.05 -0.04 7.32 7.25 2x7gA1 SER 104 H 0.02 0.23 -0.15 -0.55 8.46 8.01 2x7gA1 SER 104 HA 0.09 0.20 0.71 -0.75 4.49 4.74 2x7gA1 SER 104 HB2 0.08 0.12 -0.21 -0.04 3.95 3.90 2x7gA1 SER 104 HB3 0.10 0.02 -0.40 -0.04 3.93 3.61 2x7gA1 THR 105 H 0.07 0.61 0.29 -0.55 8.28 8.70 2x7gA1 THR 105 HA -0.08 0.13 1.04 -0.75 4.39 4.73 2x7gA1 THR 105 HB 0.18 0.01 0.11 -0.04 4.32 4.58 2x7gA1 THR 105 HG23 -0.57 0.01 -0.12 -0.04 1.22 0.51 2x7gA1 VAL 106 H -0.35 0.83 0.38 -0.55 8.24 8.55 2x7gA1 VAL 106 HA 0.01 0.27 0.97 -0.75 4.13 4.62 2x7gA1 VAL 106 HB -0.19 -0.01 -0.01 -0.04 2.12 1.87 2x7gA1 VAL 106 HG13 -0.02 0.00 -0.28 -0.04 0.97 0.63 2x7gA1 VAL 106 HG23 -0.05 -0.02 -0.22 -0.04 0.95 0.62 2x7gA1 TRP 107 H 0.22 0.47 0.25 -0.55 7.97 8.36 2x7gA1 TRP 107 HA -0.05 0.14 1.12 -0.75 4.62 5.07 2x7gA1 TRP 107 HB2 0.01 0.01 0.10 -0.04 3.23 3.30 2x7gA1 TRP 107 HB3 0.04 0.04 -0.10 -0.04 3.23 3.17 2x7gA1 TRP 107 HD1 -0.06 0.19 -0.07 -0.04 7.22 7.24 2x7gA1 TRP 107 HE1 -0.04 -0.01 -0.13 -0.04 10.20 9.98 2x7gA1 TRP 107 HE3 0.01 0.08 -0.45 -0.04 7.59 7.18 2x7gA1 TRP 107 HZ2 0.03 0.00 -0.10 -0.04 7.44 7.33 2x7gA1 TRP 107 HZ3 0.02 -0.01 -0.25 -0.04 7.13 6.84 2x7gA1 TRP 107 HH2 0.04 0.05 -0.13 -0.04 7.19 7.10 2x7gA1 LEU 108 H 0.13 0.53 0.27 -0.55 8.37 8.75 2x7gA1 LEU 108 HA 0.15 0.19 0.92 -0.75 4.35 4.86 2x7gA1 LEU 108 HB2 0.02 -0.00 0.05 -0.04 1.64 1.66 2x7gA1 LEU 108 HB3 0.09 -0.05 0.17 -0.04 1.64 1.80 2x7gA1 LEU 108 HG 0.26 0.05 -0.27 -0.04 1.64 1.63 2x7gA1 LEU 108 HD13 0.04 0.03 -0.02 -0.04 0.93 0.93 2x7gA1 LEU 108 HD23 -0.14 0.01 -0.11 -0.04 0.89 0.61 2x7gA1 CYS 109 H 0.24 0.72 0.39 -0.55 8.50 9.30 2x7gA1 CYS 109 HA 0.26 0.19 1.06 -0.75 4.58 5.34 2x7gA1 CYS 109 HB2 0.20 -0.06 -0.16 -0.04 2.97 2.92 2x7gA1 CYS 109 HB3 0.29 -0.01 -0.32 -0.04 2.97 2.89 2x7gA1 TRP 110 H 0.38 0.84 0.33 -0.55 7.97 8.98 2x7gA1 TRP 110 HA -0.10 0.12 0.88 -0.75 4.62 4.77 2x7gA1 TRP 110 HB2 -0.15 0.03 0.04 -0.04 3.23 3.10 2x7gA1 TRP 110 HB3 0.09 -0.00 0.16 -0.04 3.23 3.43 2x7gA1 TRP 110 HD1 0.00 -0.05 -0.18 -0.04 7.22 6.95 2x7gA1 TRP 110 HE1 -0.08 0.01 -0.12 -0.04 10.20 9.98 2x7gA1 TRP 110 HE3 -1.91 -0.01 -0.16 -0.04 7.59 5.47 2x7gA1 TRP 110 HZ2 -0.10 0.03 -0.09 -0.04 7.44 7.24 2x7gA1 TRP 110 HZ3 -0.53 -0.08 -0.13 -0.04 7.13 6.36 2x7gA1 TRP 110 HH2 -0.12 0.12 -0.25 -0.04 7.19 6.91 2x7gA1 ASP 111 H -0.61 0.61 0.19 -0.55 8.40 8.05 2x7gA1 ASP 111 HA -0.15 0.27 0.77 -0.75 4.63 4.77 2x7gA1 ASP 111 HB2 0.08 0.02 -0.02 -0.04 2.71 2.75 2x7gA1 ASP 111 HB3 -0.37 0.08 0.16 -0.04 2.70 2.53 2x7gA1 MET 112 H -0.24 0.67 0.39 -0.55 8.47 8.74 2x7gA1 MET 112 HA -0.11 0.08 0.28 -0.75 4.52 4.01 2x7gA1 MET 112 HB2 -0.12 0.01 0.11 -0.04 2.15 2.12 2x7gA1 MET 112 HB3 -0.02 0.01 0.07 -0.04 2.03 2.06 2x7gA1 MET 112 HG2 -0.03 0.20 0.15 -0.04 2.63 2.91 2x7gA1 MET 112 HG3 -0.08 -0.03 -0.01 -0.04 2.56 2.41 2x7gA1 MET 112 HE3 -0.25 -0.01 -0.06 -0.04 2.10 1.74 2x7gA1 GLN 113 H -0.23 0.03 -0.04 -0.55 8.47 7.68 2x7gA1 GLN 113 HA -0.10 0.14 0.50 -0.75 4.36 4.15 2x7gA1 GLN 113 HB2 -0.17 0.01 0.10 -0.04 2.15 2.05 2x7gA1 GLN 113 HB3 -0.16 -0.05 0.05 -0.04 2.02 1.82 2x7gA1 GLN 113 HG2 -0.08 0.04 -0.06 -0.04 2.40 2.25 2x7gA1 GLN 113 HG3 -0.09 0.01 0.03 -0.04 2.39 2.30 2x7gA1 GLN 113 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.86 2x7gA1 GLN 113 HE22 -0.05 0.02 -0.08 -0.04 7.69 7.53 2x7gA1 GLY 114 H -0.21 -0.02 -0.15 -0.55 8.43 7.51 2x7gA1 GLY 114 HA2 -0.10 0.13 0.39 -0.51 4.01 3.92 2x7gA1 GLY 114 HA3 -0.14 -0.02 0.21 -0.51 4.01 3.55 2x7gA1 LYS 115 H -0.37 0.19 -0.45 -0.55 8.42 7.23 2x7gA1 LYS 115 HA -0.45 0.06 0.27 -0.75 4.32 3.44 2x7gA1 LYS 115 HB2 -0.04 0.12 -0.19 -0.04 1.87 1.72 2x7gA1 LYS 115 HB3 0.10 -0.07 0.19 -0.04 1.79 1.96 2x7gA1 LYS 115 HG2 0.15 -0.04 0.02 -0.04 1.46 1.54 2x7gA1 LYS 115 HG3 -0.02 0.16 -0.14 -0.04 1.46 1.41 2x7gA1 ARG 116 H -0.95 0.22 -0.01 -0.55 8.46 7.17 2x7gA1 ARG 116 HA -0.24 0.06 0.32 -0.75 4.34 3.72 2x7gA1 ARG 116 HB2 0.03 -0.04 0.15 -0.04 1.90 2.00 2x7gA1 ARG 116 HB3 -0.02 0.15 0.16 -0.04 1.80 2.04 2x7gA1 ARG 116 HG2 -0.05 0.05 -0.12 -0.04 1.67 1.52 2x7gA1 ARG 116 HG3 -0.19 -0.11 -0.34 -0.04 1.67 0.99 2x7gA1 ARG 116 HD2 -0.07 -0.11 -0.31 -0.04 3.22 2.69 2x7gA1 ARG 116 HD3 0.02 0.11 -0.07 -0.04 3.22 3.24 2x7gA1 PHE 117 H 0.35 0.11 0.16 -0.55 8.34 8.41 2x7gA1 PHE 117 HA 0.22 0.13 0.82 -0.75 4.62 5.03 2x7gA1 PHE 117 HB2 0.18 -0.07 0.12 -0.04 3.15 3.34 2x7gA1 PHE 117 HB3 0.17 0.08 0.06 -0.04 3.06 3.32 2x7gA1 PHE 117 HD2 0.30 0.04 -0.06 -0.04 7.28 7.53 2x7gA1 PHE 117 HE2 0.09 0.00 -0.07 -0.04 7.38 7.36 2x7gA1 PHE 117 HZ -0.11 0.01 -0.02 -0.04 7.32 7.15 2x7gA1 VAL 118 H 0.26 0.71 0.39 -0.55 8.24 9.05 2x7gA1 VAL 118 HA 0.12 0.16 0.85 -0.75 4.13 4.50 2x7gA1 VAL 118 HB -0.01 0.10 0.04 -0.04 2.12 2.21 2x7gA1 VAL 118 HG13 0.03 0.00 -0.29 -0.04 0.97 0.67 2x7gA1 VAL 118 HG23 0.02 -0.04 -0.22 -0.04 0.95 0.67 2x7gA1 ALA 119 H 0.12 0.76 0.17 -0.55 8.40 8.90 2x7gA1 ALA 119 HA 0.12 0.24 0.89 -0.75 4.34 4.84 2x7gA1 ALA 119 HB3 0.10 -0.01 -0.05 -0.04 1.41 1.41 2x7gA1 MET 120 H 0.15 0.71 0.27 -0.55 8.47 9.06 2x7gA1 MET 120 HA 0.03 0.28 1.08 -0.75 4.52 5.16 2x7gA1 MET 120 HB2 -0.03 -0.03 -0.11 -0.04 2.15 1.93 2x7gA1 MET 120 HB3 0.13 -0.01 0.12 -0.04 2.03 2.23 2x7gA1 MET 120 HG2 -0.03 -0.01 -0.46 -0.04 2.63 2.09 2x7gA1 MET 120 HG3 -0.09 0.06 -0.22 -0.04 2.56 2.27 2x7gA1 MET 120 HE3 -0.12 0.00 -0.12 -0.04 2.10 1.82 2x7gA1 LYS 121 H 0.15 0.51 0.29 -0.55 8.42 8.81 2x7gA1 LYS 121 HA 0.10 0.11 0.68 -0.75 4.32 4.45 2x7gA1 LYS 121 HB2 0.17 -0.01 0.02 -0.04 1.87 2.00 2x7gA1 LYS 121 HB3 0.22 0.01 0.19 -0.04 1.79 2.18 2x7gA1 LYS 121 HG2 0.09 0.01 -0.27 -0.04 1.46 1.25 2x7gA1 LYS 121 HG3 0.07 -0.06 -0.16 -0.04 1.46 1.27 2x7gA1 LYS 121 HD2 0.04 -0.02 -0.10 -0.04 1.69 1.57 2x7gA1 LYS 121 HD3 0.19 0.03 -0.07 -0.04 1.68 1.79 2x7gA1 LYS 121 HE2 0.10 0.05 -0.10 -0.04 2.99 3.00 2x7gA1 LYS 121 HE3 0.09 -0.06 -0.13 -0.04 2.99 2.84 2x7gA1 VAL 122 H 0.12 0.71 0.38 -0.55 8.24 8.91 2x7gA1 VAL 122 HA -0.06 0.19 0.90 -0.75 4.13 4.41 2x7gA1 VAL 122 HB 0.17 -0.01 0.15 -0.04 2.12 2.39 2x7gA1 VAL 122 HG13 -0.15 0.00 -0.24 -0.04 0.97 0.55 2x7gA1 VAL 122 HG23 -0.16 0.01 -0.19 -0.04 0.95 0.56 2x7gA1 VAL 123 H 0.04 0.64 0.22 -0.55 8.24 8.58 2x7gA1 VAL 123 HA 0.11 0.02 0.68 -0.75 4.13 4.18 2x7gA1 VAL 123 HB 0.10 -0.06 0.18 -0.04 2.12 2.30 2x7gA1 VAL 123 HG13 0.15 0.11 0.02 -0.04 0.97 1.21 2x7gA1 VAL 123 HG23 0.07 -0.01 0.00 -0.04 0.95 0.98 2x7gA1 LYS 124 H 0.16 0.49 0.30 -0.55 8.42 8.82 2x7gA1 LYS 124 HA 0.35 0.08 0.51 -0.75 4.32 4.51 2x7gA1 LYS 124 HB2 0.29 0.01 0.09 -0.04 1.87 2.23 2x7gA1 LYS 124 HB3 0.32 -0.15 0.08 -0.04 1.79 2.00 2x7gA1 LYS 124 HG2 0.17 0.01 -0.05 -0.04 1.46 1.55 2x7gA1 LYS 124 HG3 0.11 0.06 -0.25 -0.04 1.46 1.34 2x7gA1 LYS 124 HD2 0.04 -0.00 0.02 -0.04 1.69 1.71 2x7gA1 LYS 124 HD3 0.20 -0.05 0.01 -0.04 1.68 1.80 2x7gA1 LYS 124 HE2 0.09 -0.01 -0.08 -0.04 2.99 2.95 2x7gA1 LYS 124 HE3 0.03 0.02 -0.13 -0.04 2.99 2.87 2x7gA1 SER 125 H 0.23 0.06 0.12 -0.55 8.46 8.33 2x7gA1 SER 125 HA -0.12 0.38 0.22 -0.75 4.49 4.21 2x7gA1 SER 125 HB2 0.02 -0.10 0.05 -0.04 3.95 3.88 2x7gA1 SER 125 HB3 -0.08 0.19 -0.14 -0.04 3.93 3.85 2x7gA1 ALA 126 H 0.17 -0.02 -0.09 -0.55 8.40 7.91 2x7gA1 ALA 126 HA -0.04 0.10 0.36 -0.75 4.34 4.00 2x7gA1 ALA 126 HB3 -0.22 -0.00 0.09 -0.04 1.41 1.24 2x7gA1 GLN 127 H -0.07 0.15 0.22 -0.55 8.47 8.22 2x7gA1 GLN 127 HA -0.04 0.15 0.39 -0.75 4.36 4.11 2x7gA1 GLN 127 HB2 -0.03 0.07 0.19 -0.04 2.15 2.34 2x7gA1 GLN 127 HB3 -0.04 -0.06 0.19 -0.04 2.02 2.07 2x7gA1 GLN 127 HG2 -0.03 -0.04 -0.20 -0.04 2.40 2.09 2x7gA1 GLN 127 HG3 -0.02 0.04 0.04 -0.04 2.39 2.41 2x7gA1 GLN 127 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 2x7gA1 GLN 127 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 2x7gA1 HIS 128 H -0.10 0.09 -0.07 -0.55 8.41 7.78 2x7gA1 HIS 128 HA -0.10 0.09 0.35 -0.75 4.63 4.22 2x7gA1 HIS 128 HB2 -0.19 0.01 0.11 -0.04 3.26 3.16 2x7gA1 HIS 128 HB3 -0.42 -0.01 0.05 -0.04 3.20 2.77 2x7gA1 HIS 128 HD2 -0.06 0.01 0.02 -0.04 6.97 6.90 2x7gA1 HIS 128 HE1 -0.08 0.03 -0.04 -0.04 7.75 7.62 2x7gA1 TYR 129 H -0.32 0.11 -0.27 -0.55 8.29 7.27 2x7gA1 TYR 129 HA -0.09 0.02 0.41 -0.75 4.56 4.15 2x7gA1 TYR 129 HB2 0.05 0.24 -0.02 -0.04 3.06 3.29 2x7gA1 TYR 129 HB3 0.05 -0.00 0.09 -0.04 2.98 3.07 2x7gA1 TYR 129 HD2 -0.05 -0.03 -0.08 -0.04 7.15 6.95 2x7gA1 TYR 129 HE2 -0.05 0.02 -0.01 -0.04 6.85 6.77 2x7gA1 THR 130 H 0.04 0.47 -0.19 -0.55 8.28 8.05 2x7gA1 THR 130 HA 0.04 -0.02 0.58 -0.75 4.39 4.24 2x7gA1 THR 130 HB -0.01 0.13 0.17 -0.04 4.32 4.57 2x7gA1 THR 130 HG23 -0.00 -0.03 -0.10 -0.04 1.22 1.05 2x7gA1 GLU 131 H -0.07 0.61 0.03 -0.55 8.60 8.63 2x7gA1 GLU 131 HA -0.05 -0.00 0.43 -0.75 4.29 3.91 2x7gA1 GLU 131 HB2 -0.22 0.08 0.19 -0.04 2.09 2.10 2x7gA1 GLU 131 HB3 -0.17 0.00 -0.02 -0.04 1.99 1.76 2x7gA1 GLU 131 HG2 -0.06 0.01 0.04 -0.04 2.34 2.28 2x7gA1 GLU 131 HG3 -0.08 -0.02 0.02 -0.04 2.34 2.22 2x7gA1 THR 132 H -0.13 0.42 -0.26 -0.55 8.28 7.76 2x7gA1 THR 132 HA -0.20 0.06 0.35 -0.75 4.39 3.85 2x7gA1 THR 132 HB -0.06 0.06 0.14 -0.04 4.32 4.42 2x7gA1 THR 132 HG23 -0.11 -0.01 0.00 -0.04 1.22 1.05 2x7gA1 ALA 133 H -0.01 0.48 -0.11 -0.55 8.40 8.21 2x7gA1 ALA 133 HA 0.01 -0.04 0.41 -0.75 4.34 3.97 2x7gA1 ALA 133 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 2x7gA1 LEU 134 H -0.01 0.69 -0.06 -0.55 8.37 8.45 2x7gA1 LEU 134 HA 0.02 -0.02 0.38 -0.75 4.35 3.98 2x7gA1 LEU 134 HB2 0.01 0.12 0.17 -0.04 1.64 1.89 2x7gA1 LEU 134 HB3 0.03 -0.04 0.04 -0.04 1.64 1.64 2x7gA1 LEU 134 HG 0.00 0.23 0.06 -0.04 1.64 1.89 2x7gA1 LEU 134 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 2x7gA1 LEU 134 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.82 2x7gA1 ASP 135 H -0.04 0.58 -0.13 -0.55 8.40 8.27 2x7gA1 ASP 135 HA 0.12 -0.03 0.36 -0.75 4.63 4.33 2x7gA1 ASP 135 HB2 -0.27 0.13 0.18 -0.04 2.71 2.71 2x7gA1 ASP 135 HB3 -0.33 0.00 0.05 -0.04 2.70 2.37 2x7gA1 GLU 136 H -0.05 0.60 -0.14 -0.55 8.60 8.46 2x7gA1 GLU 136 HA -0.04 0.04 0.46 -0.75 4.29 4.00 2x7gA1 GLU 136 HB2 -0.04 0.09 0.08 -0.04 2.09 2.18 2x7gA1 GLU 136 HB3 0.02 0.08 0.12 -0.04 1.99 2.17 2x7gA1 GLU 136 HG2 0.07 -0.01 -0.15 -0.04 2.34 2.21 2x7gA1 GLU 136 HG3 -0.01 -0.04 -0.22 -0.04 2.34 2.03 2x7gA1 ILE 137 H 0.03 0.76 -0.04 -0.55 8.25 8.45 2x7gA1 ILE 137 HA 0.05 -0.04 0.46 -0.75 4.18 3.89 2x7gA1 ILE 137 HB 0.05 0.17 0.15 -0.04 1.89 2.22 2x7gA1 ILE 137 HG12 0.02 0.25 -0.04 -0.04 1.49 1.68 2x7gA1 ILE 137 HG13 0.01 -0.06 -0.05 -0.04 1.21 1.08 2x7gA1 ILE 137 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.78 2x7gA1 ILE 137 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.74 2x7gA1 LYS 138 H 0.12 0.53 -0.10 -0.55 8.42 8.42 2x7gA1 LYS 138 HA 0.15 0.01 0.33 -0.75 4.32 4.06 2x7gA1 LYS 138 HB2 0.36 0.10 0.12 -0.04 1.87 2.41 2x7gA1 LYS 138 HB3 0.31 -0.03 0.01 -0.04 1.79 2.04 2x7gA1 LYS 138 HG2 0.12 -0.04 0.00 -0.04 1.46 1.50 2x7gA1 LYS 138 HG3 0.13 0.17 0.04 -0.04 1.46 1.76 2x7gA1 LYS 138 HD2 0.11 -0.04 -0.04 -0.04 1.69 1.68 2x7gA1 LYS 138 HD3 0.21 -0.00 -0.04 -0.04 1.68 1.80 2x7gA1 LYS 138 HE2 0.21 0.03 -0.03 -0.04 2.99 3.16 2x7gA1 LYS 138 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.00 2x7gA1 LEU 139 H 0.13 0.60 -0.10 -0.55 8.37 8.45 2x7gA1 LEU 139 HA 0.07 0.02 0.41 -0.75 4.35 4.09 2x7gA1 LEU 139 HB2 -0.06 0.10 0.17 -0.04 1.64 1.81 2x7gA1 LEU 139 HB3 -0.16 -0.08 -0.04 -0.04 1.64 1.32 2x7gA1 LEU 139 HG -0.38 -0.01 -0.01 -0.04 1.64 1.20 2x7gA1 LEU 139 HD13 -0.18 0.08 -0.11 -0.04 0.93 0.69 2x7gA1 LEU 139 HD23 -0.96 -0.04 -0.17 -0.04 0.89 -0.32 2x7gA1 LEU 140 H 0.07 0.63 -0.14 -0.55 8.37 8.39 2x7gA1 LEU 140 HA 0.09 -0.01 0.40 -0.75 4.35 4.07 2x7gA1 LEU 140 HB2 0.08 0.12 0.15 -0.04 1.64 1.95 2x7gA1 LEU 140 HB3 0.10 -0.14 0.10 -0.04 1.64 1.67 2x7gA1 LEU 140 HG 0.08 0.08 0.06 -0.04 1.64 1.82 2x7gA1 LEU 140 HD13 0.20 -0.04 -0.11 -0.04 0.93 0.94 2x7gA1 LEU 140 HD23 0.16 -0.05 -0.00 -0.04 0.89 0.96 2x7gA1 LYS 141 H 0.11 0.52 -0.28 -0.55 8.42 8.22 2x7gA1 LYS 141 HA 0.09 0.03 0.59 -0.75 4.32 4.27 2x7gA1 LYS 141 HB2 0.12 0.12 0.15 -0.04 1.87 2.21 2x7gA1 LYS 141 HB3 0.09 -0.05 0.00 -0.04 1.79 1.79 2x7gA1 LYS 141 HG2 0.06 -0.03 -0.00 -0.04 1.46 1.44 2x7gA1 LYS 141 HG3 0.07 0.05 -0.00 -0.04 1.46 1.53 2x7gA1 LYS 141 HD2 0.08 -0.00 -0.17 -0.04 1.69 1.55 2x7gA1 LYS 141 HD3 0.07 -0.02 -0.04 -0.04 1.68 1.66 2x7gA1 LYS 141 HE2 0.05 0.00 -0.04 -0.04 2.99 2.96 2x7gA1 LYS 141 HE3 0.04 -0.04 -0.07 -0.04 2.99 2.89 2x7gA1 CYS 142 H 0.19 0.50 -0.08 -0.55 8.50 8.57 2x7gA1 CYS 142 HA 0.16 0.02 0.48 -0.75 4.58 4.50 2x7gA1 CYS 142 HB2 0.30 0.11 0.19 -0.04 2.97 3.53 2x7gA1 CYS 142 HB3 0.30 0.00 0.05 -0.04 2.97 3.28 2x7gA1 VAL 143 H 0.13 0.48 -0.09 -0.55 8.24 8.21 2x7gA1 VAL 143 HA 0.19 -0.02 0.33 -0.75 4.13 3.87 2x7gA1 VAL 143 HB 0.13 0.08 0.16 -0.04 2.12 2.44 2x7gA1 VAL 143 HG13 0.22 0.00 -0.17 -0.04 0.97 0.99 2x7gA1 VAL 143 HG23 0.09 0.01 -0.01 -0.04 0.95 0.99 2x7gA1 ARG 144 H 0.13 0.44 -0.15 -0.55 8.46 8.33 2x7gA1 ARG 144 HA 0.11 0.00 0.47 -0.75 4.34 4.16 2x7gA1 ARG 144 HB2 0.09 0.04 0.21 -0.04 1.90 2.19 2x7gA1 ARG 144 HB3 0.09 0.19 0.16 -0.04 1.80 2.19 2x7gA1 ARG 144 HG2 0.06 -0.03 -0.09 -0.04 1.67 1.57 2x7gA1 ARG 144 HG3 0.06 -0.05 0.07 -0.04 1.67 1.71 2x7gA1 ARG 144 HD2 0.04 -0.01 0.03 -0.04 3.22 3.24 2x7gA1 ARG 144 HD3 0.05 0.04 0.06 -0.04 3.22 3.33 2x7gA1 GLU 145 H 0.13 0.34 -0.38 -0.55 8.60 8.14 2x7gA1 GLU 145 HA 0.09 0.09 0.53 -0.75 4.29 4.24 2x7gA1 GLU 145 HB2 0.10 0.07 0.11 -0.04 2.09 2.32 2x7gA1 GLU 145 HB3 0.07 -0.08 0.06 -0.04 1.99 2.01 2x7gA1 GLU 145 HG2 0.06 -0.08 -0.01 -0.04 2.34 2.27 2x7gA1 GLU 145 HG3 0.08 -0.02 -0.08 -0.04 2.34 2.27 2x7gA1 SER 146 H 0.16 0.34 -0.17 -0.55 8.46 8.25 2x7gA1 SER 146 HA 0.07 0.02 0.14 -0.75 4.49 3.96 2x7gA1 SER 146 HB2 -0.09 -0.10 -0.05 -0.04 3.95 3.67 2x7gA1 SER 146 HB3 -0.04 0.14 -0.23 -0.04 3.93 3.76 2x7gA1 ASP 147 H 0.31 0.16 -0.18 -0.55 8.40 8.14 2x7gA1 ASP 147 HA 0.11 0.17 0.38 -0.75 4.63 4.53 2x7gA1 ASP 147 HB2 0.11 0.17 0.04 -0.04 2.71 3.00 2x7gA1 ASP 147 HB3 0.30 -0.06 0.14 -0.04 2.70 3.04 2x7gA1 PRO 148 HA 0.05 0.15 0.41 -0.51 4.44 4.54 2x7gA1 PRO 148 HB2 0.04 -0.04 -0.01 -0.04 2.28 2.23 2x7gA1 PRO 148 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 2x7gA1 PRO 148 HG2 0.06 -0.01 0.05 -0.04 2.03 2.08 2x7gA1 PRO 148 HG3 0.07 0.24 0.11 -0.04 2.03 2.41 2x7gA1 PRO 148 HD2 0.08 0.09 0.03 -0.04 3.68 3.84 2x7gA1 PRO 148 HD3 0.11 0.22 -0.39 -0.04 3.65 3.54 2x7gA1 SER 149 H 0.06 0.05 -0.51 -0.55 8.46 7.51 2x7gA1 SER 149 HA 0.02 0.15 0.57 -0.75 4.49 4.47 2x7gA1 SER 149 HB2 0.05 -0.00 -0.03 -0.04 3.95 3.92 2x7gA1 SER 149 HB3 0.03 -0.01 0.09 -0.04 3.93 4.00 2x7gA1 ASP 150 H 0.05 0.53 -0.20 -0.55 8.40 8.24 2x7gA1 ASP 150 HA 0.04 0.14 0.64 -0.75 4.63 4.69 2x7gA1 ASP 150 HB2 0.16 0.01 0.09 -0.04 2.71 2.93 2x7gA1 ASP 150 HB3 0.10 0.09 0.20 -0.04 2.70 3.05 2x7gA1 PRO 151 HA -0.05 0.12 0.42 -0.51 4.44 4.43 2x7gA1 PRO 151 HB2 -0.01 0.03 0.00 -0.04 2.28 2.25 2x7gA1 PRO 151 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 2x7gA1 PRO 151 HG2 0.01 -0.02 0.11 -0.04 2.03 2.08 2x7gA1 PRO 151 HG3 0.01 0.06 0.11 -0.04 2.03 2.16 2x7gA1 PRO 151 HD2 0.02 0.03 0.31 -0.04 3.68 4.00 2x7gA1 PRO 151 HD3 0.01 0.39 0.30 -0.04 3.65 4.30 2x7gA1 ASN 152 H -0.02 0.12 -0.22 -0.55 8.53 7.86 2x7gA1 ASN 152 HA -0.03 0.07 0.40 -0.75 4.76 4.45 2x7gA1 ASN 152 HB2 0.06 -0.03 -0.01 -0.04 2.88 2.86 2x7gA1 ASN 152 HB3 0.06 0.19 0.00 -0.04 2.79 3.00 2x7gA1 ASN 152 HD21 0.06 0.01 0.01 -0.04 7.03 7.07 2x7gA1 ASN 152 HD22 0.09 -0.03 -0.00 -0.04 7.74 7.76 2x7gA1 LYS 153 H -0.33 0.51 -0.48 -0.55 8.42 7.57 2x7gA1 LYS 153 HA -0.74 0.00 0.46 -0.75 4.32 3.28 2x7gA1 LYS 153 HB2 -0.66 0.02 0.06 -0.04 1.87 1.24 2x7gA1 LYS 153 HB3 -0.79 0.08 0.12 -0.04 1.79 1.16 2x7gA1 LYS 153 HG2 -0.17 0.04 -0.01 -0.04 1.46 1.28 2x7gA1 LYS 153 HG3 -0.14 -0.04 -0.34 -0.04 1.46 0.90 2x7gA1 LYS 153 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 2x7gA1 LYS 153 HD3 -0.08 0.01 0.00 -0.04 1.68 1.57 2x7gA1 LYS 153 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.89 2x7gA1 LYS 153 HE3 -0.03 -0.09 -0.03 -0.04 2.99 2.80 2x7gA1 ASP 154 H -0.12 0.50 -0.20 -0.55 8.40 8.03 2x7gA1 ASP 154 HA -0.04 0.06 0.37 -0.75 4.63 4.27 2x7gA1 ASP 154 HB2 -0.03 0.08 0.05 -0.04 2.71 2.77 2x7gA1 ASP 154 HB3 -0.02 -0.07 0.08 -0.04 2.70 2.66 2x7gA1 MET 155 H -0.05 0.38 -0.56 -0.55 8.47 7.68 2x7gA1 MET 155 HA -0.01 0.18 0.74 -0.75 4.52 4.69 2x7gA1 MET 155 HB2 -0.00 0.13 0.06 -0.04 2.15 2.30 2x7gA1 MET 155 HB3 0.01 -0.07 0.21 -0.04 2.03 2.13 2x7gA1 MET 155 HG2 0.00 -0.07 0.08 -0.04 2.63 2.60 2x7gA1 MET 155 HG3 -0.00 -0.02 0.11 -0.04 2.56 2.61 2x7gA1 MET 155 HE3 -0.01 -0.02 -0.03 -0.04 2.10 2.00 2x7gA1 VAL 156 H -0.01 0.59 -0.25 -0.55 8.24 8.02 2x7gA1 VAL 156 HA 0.04 0.04 1.01 -0.75 4.13 4.47 2x7gA1 VAL 156 HB 0.06 0.13 0.08 -0.04 2.12 2.35 2x7gA1 VAL 156 HG13 0.10 0.04 -0.09 -0.04 0.97 0.98 2x7gA1 VAL 156 HG23 0.11 -0.03 -0.04 -0.04 0.95 0.94 2x7gA1 VAL 157 H 0.04 0.61 0.19 -0.55 8.24 8.52 2x7gA1 VAL 157 HA 0.06 0.03 0.43 -0.75 4.13 3.89 2x7gA1 VAL 157 HB -0.02 -0.06 0.17 -0.04 2.12 2.17 2x7gA1 VAL 157 HG13 -0.03 -0.03 -0.20 -0.04 0.97 0.66 2x7gA1 VAL 157 HG23 -0.04 0.00 -0.13 -0.04 0.95 0.74 2x7gA1 GLN 158 H 0.13 0.10 0.20 -0.55 8.47 8.35 2x7gA1 GLN 158 HA 0.13 0.15 0.81 -0.75 4.36 4.70 2x7gA1 GLN 158 HB2 0.08 -0.10 0.09 -0.04 2.15 2.18 2x7gA1 GLN 158 HB3 0.07 0.08 -0.07 -0.04 2.02 2.05 2x7gA1 GLN 158 HG2 0.05 0.19 -0.01 -0.04 2.40 2.59 2x7gA1 GLN 158 HG3 0.03 -0.03 -0.04 -0.04 2.39 2.30 2x7gA1 GLN 158 HE21 0.02 -0.09 -0.12 -0.04 6.97 6.74 2x7gA1 GLN 158 HE22 -0.02 0.42 -0.01 -0.04 7.69 8.03 2x7gA1 LEU 159 H 0.11 0.19 0.13 -0.55 8.37 8.26 2x7gA1 LEU 159 HA -0.33 0.05 0.61 -0.75 4.35 3.93 2x7gA1 LEU 159 HB2 0.02 -0.03 0.09 -0.04 1.64 1.68 2x7gA1 LEU 159 HB3 0.01 0.08 0.08 -0.04 1.64 1.76 2x7gA1 LEU 159 HG -0.10 -0.04 -0.30 -0.04 1.64 1.16 2x7gA1 LEU 159 HD13 -0.40 0.03 0.05 -0.04 0.93 0.57 2x7gA1 LEU 159 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 2x7gA1 ILE 160 H -0.22 0.60 0.49 -0.55 8.25 8.57 2x7gA1 ILE 160 HA -0.01 0.14 0.66 -0.75 4.18 4.21 2x7gA1 ILE 160 HB -0.07 0.02 -0.07 -0.04 1.89 1.73 2x7gA1 ILE 160 HG12 0.02 0.03 -0.02 -0.04 1.49 1.48 2x7gA1 ILE 160 HG13 0.01 0.06 0.09 -0.04 1.21 1.33 2x7gA1 ILE 160 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.73 2x7gA1 ILE 160 HD13 0.03 -0.02 -0.24 -0.04 0.88 0.61 2x7gA1 ASP 161 H -0.15 0.28 0.19 -0.55 8.40 8.16 2x7gA1 ASP 161 HA 0.03 0.13 0.53 -0.75 4.63 4.56 2x7gA1 ASP 161 HB2 0.10 0.15 -0.34 -0.04 2.71 2.58 2x7gA1 ASP 161 HB3 0.10 -0.11 -0.15 -0.04 2.70 2.49 2x7gA1 ASP 162 H 0.09 0.28 0.19 -0.55 8.40 8.41 2x7gA1 ASP 162 HA -0.01 0.16 0.76 -0.75 4.63 4.80 2x7gA1 ASP 162 HB2 -0.04 0.10 0.19 -0.04 2.71 2.92 2x7gA1 ASP 162 HB3 -0.05 -0.03 -0.05 -0.04 2.70 2.53 2x7gA1 PHE 163 H -0.20 0.77 0.40 -0.55 8.34 8.76 2x7gA1 PHE 163 HA 0.03 0.12 0.59 -0.75 4.62 4.60 2x7gA1 PHE 163 HB2 0.06 -0.05 0.19 -0.04 3.15 3.31 2x7gA1 PHE 163 HB3 0.07 0.14 -0.11 -0.04 3.06 3.12 2x7gA1 PHE 163 HD2 0.07 0.04 -0.32 -0.04 7.28 7.03 2x7gA1 PHE 163 HE2 -0.07 0.00 -0.22 -0.04 7.38 7.05 2x7gA1 PHE 163 HZ -0.10 0.00 -0.19 -0.04 7.32 6.99 2x7gA1 LYS 164 H 0.29 0.28 0.24 -0.55 8.42 8.67 2x7gA1 LYS 164 HA -0.03 0.24 1.08 -0.75 4.32 4.85 2x7gA1 LYS 164 HB2 0.08 -0.02 0.05 -0.04 1.87 1.95 2x7gA1 LYS 164 HB3 0.05 0.04 0.02 -0.04 1.79 1.86 2x7gA1 LYS 164 HG2 -0.00 0.12 -0.27 -0.04 1.46 1.26 2x7gA1 LYS 164 HG3 0.05 -0.02 -0.21 -0.04 1.46 1.23 2x7gA1 LYS 164 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.61 2x7gA1 LYS 164 HD3 0.02 -0.01 -0.10 -0.04 1.68 1.55 2x7gA1 LYS 164 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 2x7gA1 LYS 164 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 2x7gA1 ILE 165 H 0.07 0.56 0.36 -0.55 8.25 8.69 2x7gA1 ILE 165 HA 0.18 0.17 0.85 -0.75 4.18 4.63 2x7gA1 ILE 165 HB 0.23 0.04 0.07 -0.04 1.89 2.19 2x7gA1 ILE 165 HG12 0.04 0.07 0.04 -0.04 1.49 1.60 2x7gA1 ILE 165 HG13 0.19 -0.06 -0.28 -0.04 1.21 1.01 2x7gA1 ILE 165 HG23 0.35 -0.01 -0.16 -0.04 0.93 1.07 2x7gA1 ILE 165 HD13 -0.09 0.02 -0.12 -0.04 0.88 0.65 2x7gA1 SER 166 H 0.13 0.20 0.16 -0.55 8.46 8.41 2x7gA1 SER 166 HA 0.07 0.22 0.97 -0.75 4.49 4.99 2x7gA1 SER 166 HB2 0.08 -0.06 0.15 -0.04 3.95 4.08 2x7gA1 SER 166 HB3 0.06 0.09 0.04 -0.04 3.93 4.08 2x7gA1 GLY 167 H 0.13 0.35 0.17 -0.55 8.43 8.53 2x7gA1 GLY 167 HA2 0.15 0.19 0.77 -0.51 4.01 4.62 2x7gA1 GLY 167 HA3 0.24 -0.06 0.36 -0.51 4.01 4.04 2x7gA1 MET 168 H 0.11 0.15 0.14 -0.55 8.47 8.33 2x7gA1 MET 168 HA 0.05 0.18 0.65 -0.75 4.52 4.65 2x7gA1 MET 168 HB2 0.07 -0.02 0.11 -0.04 2.15 2.26 2x7gA1 MET 168 HB3 0.05 0.03 0.08 -0.04 2.03 2.15 2x7gA1 MET 168 HG2 0.05 0.05 0.01 -0.04 2.63 2.70 2x7gA1 MET 168 HG3 0.06 0.00 0.05 -0.04 2.56 2.63 2x7gA1 MET 168 HE3 0.03 0.01 0.00 -0.04 2.10 2.10 2x7gA1 ASN 169 H 0.08 0.03 -0.15 -0.55 8.53 7.94 2x7gA1 ASN 169 HA 0.03 0.18 0.58 -0.75 4.76 4.79 2x7gA1 ASN 169 HB2 0.00 -0.01 -0.08 -0.04 2.88 2.75 2x7gA1 ASN 169 HB3 0.04 -0.00 0.11 -0.04 2.79 2.89 2x7gA1 ASN 169 HD21 0.08 0.04 -0.05 -0.04 7.03 7.06 2x7gA1 ASN 169 HD22 0.06 0.09 -0.18 -0.04 7.74 7.66 2x7gA1 GLY 170 H -0.00 0.24 -0.71 -0.55 8.43 7.42 2x7gA1 GLY 170 HA2 -0.02 0.06 0.22 -0.51 4.01 3.76 2x7gA1 GLY 170 HA3 -0.05 0.16 0.84 -0.51 4.01 4.45 2x7gA1 ILE 171 H -0.08 0.19 0.16 -0.55 8.25 7.97 2x7gA1 ILE 171 HA -0.03 0.20 0.69 -0.75 4.18 4.28 2x7gA1 ILE 171 HB -0.03 -0.00 0.11 -0.04 1.89 1.92 2x7gA1 ILE 171 HG12 0.01 0.04 -0.08 -0.04 1.49 1.42 2x7gA1 ILE 171 HG13 -0.01 -0.09 -0.03 -0.04 1.21 1.05 2x7gA1 ILE 171 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 2x7gA1 ILE 171 HD13 0.01 0.00 -0.02 -0.04 0.88 0.82 2x7gA1 HIS 172 H 0.07 0.71 0.37 -0.55 8.41 9.02 2x7gA1 HIS 172 HA 0.03 0.24 0.86 -0.75 4.63 5.01 2x7gA1 HIS 172 HB2 -0.01 -0.09 0.06 -0.04 3.26 3.19 2x7gA1 HIS 172 HB3 -0.01 0.08 -0.11 -0.04 3.20 3.11 2x7gA1 HIS 172 HD2 0.05 -0.04 -0.14 -0.04 6.97 6.80 2x7gA1 HIS 172 HE1 0.10 -0.16 -0.02 -0.04 7.75 7.62 2x7gA1 VAL 173 H 0.07 0.22 0.08 -0.55 8.24 8.06 2x7gA1 VAL 173 HA -0.05 0.14 0.81 -0.75 4.13 4.28 2x7gA1 VAL 173 HB 0.02 -0.05 0.17 -0.04 2.12 2.22 2x7gA1 VAL 173 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.75 2x7gA1 VAL 173 HG23 0.01 0.02 0.00 -0.04 0.95 0.94 2x7gA1 CYS 174 H -0.30 0.70 0.44 -0.55 8.50 8.79 2x7gA1 CYS 174 HA -0.24 0.29 1.12 -0.75 4.58 5.00 2x7gA1 CYS 174 HB2 -1.78 -0.08 -0.01 -0.04 2.97 1.05 2x7gA1 CYS 174 HB3 -0.85 0.02 -0.10 -0.04 2.97 2.00 2x7gA1 MET 175 H -0.13 0.68 0.37 -0.55 8.47 8.85 2x7gA1 MET 175 HA -0.21 0.20 1.07 -0.75 4.52 4.82 2x7gA1 MET 175 HB2 0.10 -0.08 0.06 -0.04 2.15 2.19 2x7gA1 MET 175 HB3 -0.32 0.04 0.06 -0.04 2.03 1.77 2x7gA1 MET 175 HG2 -0.06 0.07 -0.18 -0.04 2.63 2.42 2x7gA1 MET 175 HG3 -0.02 -0.03 -0.24 -0.04 2.56 2.23 2x7gA1 MET 175 HE3 0.07 -0.01 -0.07 -0.04 2.10 2.04 2x7gA1 VAL 176 H -0.39 0.67 0.40 -0.55 8.24 8.38 2x7gA1 VAL 176 HA -0.18 0.22 1.13 -0.75 4.13 4.55 2x7gA1 VAL 176 HB -0.20 -0.04 0.07 -0.04 2.12 1.92 2x7gA1 VAL 176 HG13 -0.33 0.00 -0.20 -0.04 0.97 0.40 2x7gA1 VAL 176 HG23 -0.31 -0.01 -0.30 -0.04 0.95 0.29 2x7gA1 PHE 177 H 0.10 0.70 0.41 -0.55 8.34 8.99 2x7gA1 PHE 177 HA 0.01 0.18 1.05 -0.75 4.62 5.10 2x7gA1 PHE 177 HB2 0.01 0.02 0.03 -0.04 3.15 3.17 2x7gA1 PHE 177 HB3 0.01 0.04 0.14 -0.04 3.06 3.21 2x7gA1 PHE 177 HD2 0.00 0.13 -0.19 -0.04 7.28 7.18 2x7gA1 PHE 177 HE2 0.00 -0.01 -0.19 -0.04 7.38 7.15 2x7gA1 PHE 177 HZ 0.00 -0.02 -0.12 -0.04 7.32 7.15 2x7gA1 GLU 178 H 0.18 0.18 0.20 -0.55 8.60 8.62 2x7gA1 GLU 178 HA 0.10 0.13 0.69 -0.75 4.29 4.45 2x7gA1 GLU 178 HB2 0.08 0.04 0.14 -0.04 2.09 2.31 2x7gA1 GLU 178 HB3 0.08 0.02 0.15 -0.04 1.99 2.21 2x7gA1 GLU 178 HG2 0.10 -0.10 -0.01 -0.04 2.34 2.29 2x7gA1 GLU 178 HG3 0.07 0.09 -0.38 -0.04 2.34 2.08 2x7gA1 VAL 179 H 0.10 0.19 0.11 -0.55 8.24 8.09 2x7gA1 VAL 179 HA 0.06 0.04 0.49 -0.75 4.13 3.97 2x7gA1 VAL 179 HB 0.09 -0.01 0.01 -0.04 2.12 2.16 2x7gA1 VAL 179 HG13 0.01 0.02 -0.18 -0.04 0.97 0.78 2x7gA1 VAL 179 HG23 0.13 0.02 -0.36 -0.04 0.95 0.70 2x7gA1 LEU 180 H 0.01 0.13 0.13 -0.55 8.37 8.09 2x7gA1 LEU 180 HA 0.03 0.09 0.83 -0.75 4.35 4.54 2x7gA1 LEU 180 HB2 -0.01 -0.06 -0.02 -0.04 1.64 1.51 2x7gA1 LEU 180 HB3 0.00 0.18 -0.00 -0.04 1.64 1.78 2x7gA1 LEU 180 HG 0.03 -0.00 -0.48 -0.04 1.64 1.15 2x7gA1 LEU 180 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 2x7gA1 LEU 180 HD23 0.01 -0.02 -0.21 -0.04 0.89 0.64 2x7gA1 GLY 181 H 0.00 0.65 0.15 -0.55 8.43 8.69 2x7gA1 GLY 181 HA2 -0.09 0.09 0.51 -0.51 4.01 4.01 2x7gA1 GLY 181 HA3 -0.03 -0.02 0.27 -0.51 4.01 3.72 2x7gA1 HIS 182 H 0.09 0.09 0.12 -0.55 8.41 8.17 2x7gA1 HIS 182 HA -0.10 0.10 0.46 -0.75 4.63 4.33 2x7gA1 HIS 182 HB2 -0.09 0.00 0.07 -0.04 3.26 3.20 2x7gA1 HIS 182 HB3 -0.34 -0.01 0.11 -0.04 3.20 2.91 2x7gA1 HIS 182 HD2 -0.23 -0.01 0.01 -0.04 6.97 6.70 2x7gA1 HIS 182 HE1 -0.05 0.03 -0.04 -0.04 7.75 7.65 2x7gA1 HIS 183 H -0.28 0.06 0.19 -0.55 8.41 7.83 2x7gA1 HIS 183 HA 0.09 0.30 0.83 -0.75 4.63 5.10 2x7gA1 HIS 183 HB2 0.05 0.05 0.27 -0.04 3.26 3.58 2x7gA1 HIS 183 HB3 0.04 0.08 0.09 -0.04 3.20 3.37 2x7gA1 HIS 183 HD2 0.02 0.06 0.07 -0.04 6.97 7.08 2x7gA1 HIS 183 HE1 0.01 0.04 -0.06 -0.04 7.75 7.69 2x7gA1 LEU 184 H 0.23 0.61 0.32 -0.55 8.37 8.98 2x7gA1 LEU 184 HA 0.35 0.09 0.35 -0.75 4.35 4.39 2x7gA1 LEU 184 HB2 0.11 0.06 0.18 -0.04 1.64 1.96 2x7gA1 LEU 184 HB3 0.12 -0.01 0.01 -0.04 1.64 1.72 2x7gA1 LEU 184 HG 0.11 0.21 -0.03 -0.04 1.64 1.89 2x7gA1 LEU 184 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.84 2x7gA1 LEU 184 HD23 0.09 0.00 -0.12 -0.04 0.89 0.82 2x7gA1 LEU 185 H 0.29 0.16 -0.32 -0.55 8.37 7.95 2x7gA1 LEU 185 HA 0.11 0.13 0.53 -0.75 4.35 4.36 2x7gA1 LEU 185 HB2 0.06 -0.09 -0.01 -0.04 1.64 1.56 2x7gA1 LEU 185 HB3 0.24 0.00 -0.01 -0.04 1.64 1.83 2x7gA1 LEU 185 HG 0.13 0.04 -0.17 -0.04 1.64 1.59 2x7gA1 LEU 185 HD13 0.11 0.01 0.01 -0.04 0.93 1.01 2x7gA1 LEU 185 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.91 2x7gA1 LYS 186 H 0.18 0.15 -0.35 -0.55 8.42 7.85 2x7gA1 LYS 186 HA -0.17 0.05 0.30 -0.75 4.32 3.75 2x7gA1 LYS 186 HB2 -0.54 -0.00 0.11 -0.04 1.87 1.39 2x7gA1 LYS 186 HB3 -0.65 0.07 -0.04 -0.04 1.79 1.13 2x7gA1 LYS 186 HG2 -0.55 0.02 0.02 -0.04 1.46 0.92 2x7gA1 LYS 186 HG3 -0.40 0.02 0.05 -0.04 1.46 1.09 2x7gA1 LYS 186 HD2 -0.11 -0.04 -0.02 -0.04 1.69 1.48 2x7gA1 LYS 186 HD3 -0.60 -0.05 0.03 -0.04 1.68 1.02 2x7gA1 LYS 186 HE2 -0.18 0.03 0.01 -0.04 2.99 2.82 2x7gA1 LYS 186 HE3 -0.12 0.02 0.00 -0.04 2.99 2.85 2x7gA1 TRP 187 H 0.11 0.21 -0.37 -0.55 7.97 7.37 2x7gA1 TRP 187 HA -0.11 0.04 0.48 -0.75 4.62 4.28 2x7gA1 TRP 187 HB2 -0.04 0.08 0.07 -0.04 3.23 3.31 2x7gA1 TRP 187 HB3 -0.06 0.01 -0.06 -0.04 3.23 3.08 2x7gA1 TRP 187 HD1 -0.02 0.09 -0.16 -0.04 7.22 7.08 2x7gA1 TRP 187 HE1 -0.01 -0.04 -0.02 -0.04 10.20 10.10 2x7gA1 TRP 187 HE3 -0.08 0.00 -0.00 -0.04 7.59 7.46 2x7gA1 TRP 187 HZ2 -0.06 -0.00 -0.04 -0.04 7.44 7.30 2x7gA1 TRP 187 HZ3 -0.08 0.01 -0.03 -0.04 7.13 7.00 2x7gA1 TRP 187 HH2 -0.07 0.01 -0.06 -0.04 7.19 7.02 2x7gA1 ILE 188 H 0.10 0.42 -0.13 -0.55 8.25 8.09 2x7gA1 ILE 188 HA 0.02 0.07 0.52 -0.75 4.18 4.04 2x7gA1 ILE 188 HB 0.02 -0.00 0.18 -0.04 1.89 2.05 2x7gA1 ILE 188 HG12 0.04 0.07 0.00 -0.04 1.49 1.56 2x7gA1 ILE 188 HG13 0.09 0.05 -0.00 -0.04 1.21 1.30 2x7gA1 ILE 188 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 2x7gA1 ILE 188 HD13 0.07 -0.04 -0.17 -0.04 0.88 0.69 2x7gA1 ILE 189 H -0.16 0.58 -0.16 -0.55 8.25 7.95 2x7gA1 ILE 189 HA -0.93 0.03 0.48 -0.75 4.18 3.01 2x7gA1 ILE 189 HB -0.23 0.18 0.17 -0.04 1.89 1.98 2x7gA1 ILE 189 HG12 -0.28 -0.01 0.00 -0.04 1.49 1.16 2x7gA1 ILE 189 HG13 -0.14 0.10 0.01 -0.04 1.21 1.13 2x7gA1 ILE 189 HG23 -0.19 -0.01 -0.09 -0.04 0.93 0.60 2x7gA1 ILE 189 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 2x7gA1 LYS 190 H -0.19 0.38 -0.12 -0.55 8.42 7.94 2x7gA1 LYS 190 HA -0.14 0.04 0.40 -0.75 4.32 3.86 2x7gA1 LYS 190 HB2 -0.37 0.01 0.11 -0.04 1.87 1.58 2x7gA1 LYS 190 HB3 -0.05 0.06 0.12 -0.04 1.79 1.88 2x7gA1 LYS 190 HG2 -0.12 -0.05 -0.02 -0.04 1.46 1.23 2x7gA1 LYS 190 HG3 0.04 0.03 -0.06 -0.04 1.46 1.43 2x7gA1 LYS 190 HD2 -0.11 0.02 0.08 -0.04 1.69 1.64 2x7gA1 LYS 190 HD3 -0.26 -0.02 0.02 -0.04 1.68 1.38 2x7gA1 LYS 190 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.87 2x7gA1 LYS 190 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 2x7gA1 SER 191 H -0.03 0.32 -0.45 -0.55 8.46 7.75 2x7gA1 SER 191 HA 0.02 0.10 0.63 -0.75 4.49 4.48 2x7gA1 SER 191 HB2 0.01 0.19 0.14 -0.04 3.95 4.25 2x7gA1 SER 191 HB3 0.05 0.05 0.07 -0.04 3.93 4.05 2x7gA1 ASN 192 H -0.12 0.41 -0.59 -0.55 8.53 7.68 2x7gA1 ASN 192 HA -0.04 0.06 0.31 -0.75 4.76 4.34 2x7gA1 ASN 192 HB2 0.03 0.21 0.10 -0.04 2.88 3.17 2x7gA1 ASN 192 HB3 0.06 -0.05 0.22 -0.04 2.79 2.98 2x7gA1 ASN 192 HD21 0.00 -0.06 -0.02 -0.04 7.03 6.91 2x7gA1 ASN 192 HD22 0.01 0.02 -0.05 -0.04 7.74 7.69 2x7gA1 TYR 193 H -0.23 0.40 -0.04 -0.55 8.29 7.87 2x7gA1 TYR 193 HA 0.01 0.01 0.29 -0.75 4.56 4.11 2x7gA1 TYR 193 HB2 0.02 0.15 0.02 -0.04 3.06 3.21 2x7gA1 TYR 193 HB3 0.01 0.04 0.18 -0.04 2.98 3.17 2x7gA1 TYR 193 HD2 -0.01 0.10 -0.12 -0.04 7.15 7.08 2x7gA1 TYR 193 HE2 0.00 -0.05 -0.04 -0.04 6.85 6.72 2x7gA1 GLN 194 H 0.05 0.20 -0.54 -0.55 8.47 7.63 2x7gA1 GLN 194 HA 0.09 0.25 0.78 -0.75 4.36 4.73 2x7gA1 GLN 194 HB2 0.03 0.13 0.03 -0.04 2.15 2.29 2x7gA1 GLN 194 HB3 0.05 -0.07 0.07 -0.04 2.02 2.03 2x7gA1 GLN 194 HG2 0.07 0.13 -0.12 -0.04 2.40 2.44 2x7gA1 GLN 194 HG3 0.05 -0.11 0.02 -0.04 2.39 2.30 2x7gA1 GLN 194 HE21 0.11 -0.10 -0.04 -0.04 6.97 6.90 2x7gA1 GLN 194 HE22 0.12 0.31 -0.19 -0.04 7.69 7.89 2x7gA1 GLY 195 H 0.02 -0.10 -0.13 -0.55 8.43 7.67 2x7gA1 GLY 195 HA2 0.00 -0.07 0.19 -0.51 4.01 3.63 2x7gA1 GLY 195 HA3 -0.02 0.11 0.00 -0.51 4.01 3.59 2x7gA1 LEU 196 H -0.03 0.63 0.29 -0.55 8.37 8.72 2x7gA1 LEU 196 HA -0.05 0.13 0.67 -0.75 4.35 4.34 2x7gA1 LEU 196 HB2 -0.04 0.02 0.00 -0.04 1.64 1.58 2x7gA1 LEU 196 HB3 -0.09 0.05 -0.03 -0.04 1.64 1.52 2x7gA1 LEU 196 HG -0.08 0.00 -0.20 -0.04 1.64 1.32 2x7gA1 LEU 196 HD13 0.03 -0.01 -0.29 -0.04 0.93 0.63 2x7gA1 LEU 196 HD23 -0.08 -0.03 -0.13 -0.04 0.89 0.61 2x7gA1 PRO 197 HA -0.16 0.12 0.51 -0.51 4.44 4.39 2x7gA1 PRO 197 HB2 -0.14 -0.17 0.02 -0.04 2.28 1.94 2x7gA1 PRO 197 HB3 -0.15 -0.00 0.14 -0.04 2.02 1.97 2x7gA1 PRO 197 HG2 -0.11 -0.05 -0.25 -0.04 2.03 1.58 2x7gA1 PRO 197 HG3 -0.11 0.13 0.09 -0.04 2.03 2.10 2x7gA1 PRO 197 HD2 -0.12 0.22 0.19 -0.04 3.68 3.93 2x7gA1 PRO 197 HD3 -0.09 0.23 0.26 -0.04 3.65 4.01 2x7gA1 VAL 198 H -0.24 0.18 0.23 -0.55 8.24 7.86 2x7gA1 VAL 198 HA -0.16 0.14 0.40 -0.75 4.13 3.76 2x7gA1 VAL 198 HB -0.30 -0.04 0.19 -0.04 2.12 1.92 2x7gA1 VAL 198 HG13 -0.22 0.00 -0.12 -0.04 0.97 0.59 2x7gA1 VAL 198 HG23 -0.41 0.04 0.09 -0.04 0.95 0.63 2x7gA1 ARG 199 H -0.21 0.09 -0.08 -0.55 8.46 7.71 2x7gA1 ARG 199 HA -0.30 0.12 0.44 -0.75 4.34 3.84 2x7gA1 ARG 199 HB2 -0.17 -0.04 0.10 -0.04 1.90 1.75 2x7gA1 ARG 199 HB3 -0.17 0.04 0.02 -0.04 1.80 1.65 2x7gA1 ARG 199 HG2 -0.19 0.06 0.04 -0.04 1.67 1.54 2x7gA1 ARG 199 HG3 -0.21 -0.04 0.05 -0.04 1.67 1.44 2x7gA1 CYS 200 H -0.17 0.19 -0.44 -0.55 8.50 7.53 2x7gA1 CYS 200 HA -0.15 0.07 0.46 -0.75 4.58 4.20 2x7gA1 CYS 200 HB2 -0.14 0.21 0.06 -0.04 2.97 3.06 2x7gA1 CYS 200 HB3 -0.15 0.00 0.01 -0.04 2.97 2.79 2x7gA1 VAL 201 H -0.12 0.44 -0.12 -0.55 8.24 7.88 2x7gA1 VAL 201 HA -0.01 -0.02 0.33 -0.75 4.13 3.68 2x7gA1 VAL 201 HB 0.00 0.10 0.10 -0.04 2.12 2.28 2x7gA1 VAL 201 HG13 0.25 -0.01 -0.11 -0.04 0.97 1.06 2x7gA1 VAL 201 HG23 -0.02 0.05 -0.22 -0.04 0.95 0.72 2x7gA1 LYS 202 H -0.28 0.58 -0.18 -0.55 8.42 7.98 2x7gA1 LYS 202 HA -0.36 -0.01 0.35 -0.75 4.32 3.54 2x7gA1 LYS 202 HB2 -0.46 0.09 0.17 -0.04 1.87 1.63 2x7gA1 LYS 202 HB3 -0.50 0.01 -0.02 -0.04 1.79 1.24 2x7gA1 LYS 202 HG2 -2.43 -0.03 -0.01 -0.04 1.46 -1.05 2x7gA1 LYS 202 HG3 -1.38 0.01 0.01 -0.04 1.46 0.06 2x7gA1 LYS 202 HD2 -0.61 -0.13 0.01 -0.04 1.69 0.92 2x7gA1 LYS 202 HD3 -0.77 0.18 0.11 -0.04 1.68 1.16 2x7gA1 LYS 202 HE2 -2.30 -0.04 0.04 -0.04 2.99 0.64 2x7gA1 LYS 202 HE3 -0.80 -0.16 -0.05 -0.04 2.99 1.94 2x7gA1 SER 203 H -0.18 0.44 -0.19 -0.55 8.46 7.99 2x7gA1 SER 203 HA -0.09 0.01 0.46 -0.75 4.49 4.11 2x7gA1 SER 203 HB2 -0.13 -0.05 0.12 -0.04 3.95 3.85 2x7gA1 SER 203 HB3 -0.12 0.05 0.23 -0.04 3.93 4.05 2x7gA1 ILE 204 H -0.06 0.58 -0.13 -0.55 8.25 8.09 2x7gA1 ILE 204 HA -0.02 0.01 0.36 -0.75 4.18 3.77 2x7gA1 ILE 204 HB 0.00 0.09 0.15 -0.04 1.89 2.09 2x7gA1 ILE 204 HG12 -0.05 -0.08 -0.09 -0.04 1.49 1.23 2x7gA1 ILE 204 HG13 -0.08 0.11 0.00 -0.04 1.21 1.21 2x7gA1 ILE 204 HG23 0.02 -0.03 -0.23 -0.04 0.93 0.65 2x7gA1 ILE 204 HD13 -0.07 -0.03 -0.14 -0.04 0.88 0.60 2x7gA1 ILE 205 H 0.07 0.81 -0.02 -0.55 8.25 8.55 2x7gA1 ILE 205 HA 0.11 -0.08 0.35 -0.75 4.18 3.81 2x7gA1 ILE 205 HB 0.26 0.14 0.09 -0.04 1.89 2.35 2x7gA1 ILE 205 HG12 0.18 0.11 0.04 -0.04 1.49 1.77 2x7gA1 ILE 205 HG13 0.31 -0.03 -0.01 -0.04 1.21 1.44 2x7gA1 ILE 205 HG23 0.35 -0.02 -0.11 -0.04 0.93 1.11 2x7gA1 ILE 205 HD13 0.14 -0.03 -0.10 -0.04 0.88 0.86 2x7gA1 ARG 206 H 0.04 0.71 -0.17 -0.55 8.46 8.48 2x7gA1 ARG 206 HA 0.10 -0.03 0.36 -0.75 4.34 4.02 2x7gA1 ARG 206 HB2 0.00 0.05 0.14 -0.04 1.90 2.05 2x7gA1 ARG 206 HB3 -0.01 0.12 0.19 -0.04 1.80 2.06 2x7gA1 ARG 206 HG2 0.02 -0.06 -0.19 -0.04 1.67 1.39 2x7gA1 ARG 206 HG3 0.05 -0.04 0.05 -0.04 1.67 1.69 2x7gA1 ARG 206 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 2x7gA1 ARG 206 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 2x7gA1 GLN 207 H 0.01 0.56 -0.13 -0.55 8.47 8.37 2x7gA1 GLN 207 HA 0.01 -0.03 0.39 -0.75 4.36 3.98 2x7gA1 GLN 207 HB2 -0.00 0.10 0.17 -0.04 2.15 2.38 2x7gA1 GLN 207 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 2x7gA1 GLN 207 HG2 -0.01 -0.08 0.08 -0.04 2.40 2.35 2x7gA1 GLN 207 HG3 -0.02 0.16 0.14 -0.04 2.39 2.64 2x7gA1 GLN 207 HE21 -0.05 0.50 0.00 -0.04 6.97 7.38 2x7gA1 GLN 207 HE22 -0.04 0.03 -0.01 -0.04 7.69 7.62 2x7gA1 VAL 208 H 0.04 0.66 -0.09 -0.55 8.24 8.29 2x7gA1 VAL 208 HA 0.01 0.00 0.40 -0.75 4.13 3.79 2x7gA1 VAL 208 HB 0.06 0.11 0.11 -0.04 2.12 2.36 2x7gA1 VAL 208 HG13 0.00 -0.04 -0.13 -0.04 0.97 0.77 2x7gA1 VAL 208 HG23 0.02 0.04 -0.08 -0.04 0.95 0.88 2x7gA1 LEU 209 H 0.08 0.82 -0.11 -0.55 8.37 8.60 2x7gA1 LEU 209 HA 0.04 -0.10 0.44 -0.75 4.35 3.98 2x7gA1 LEU 209 HB2 0.12 0.23 0.15 -0.04 1.64 2.10 2x7gA1 LEU 209 HB3 0.11 -0.06 -0.00 -0.04 1.64 1.64 2x7gA1 LEU 209 HG 0.14 -0.01 0.01 -0.04 1.64 1.73 2x7gA1 LEU 209 HD13 0.29 0.00 -0.14 -0.04 0.93 1.04 2x7gA1 LEU 209 HD23 0.09 -0.03 0.02 -0.04 0.89 0.92 2x7gA1 GLN 210 H 0.05 0.72 -0.05 -0.55 8.47 8.64 2x7gA1 GLN 210 HA 0.05 -0.05 0.56 -0.75 4.36 4.16 2x7gA1 GLN 210 HB2 0.02 0.20 0.23 -0.04 2.15 2.56 2x7gA1 GLN 210 HB3 0.02 -0.10 0.05 -0.04 2.02 1.96 2x7gA1 GLN 210 HG2 0.04 -0.09 0.04 -0.04 2.40 2.34 2x7gA1 GLN 210 HG3 0.05 0.13 0.04 -0.04 2.39 2.56 2x7gA1 GLN 210 HE21 0.01 0.01 -0.03 -0.04 6.97 6.91 2x7gA1 GLN 210 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.62 2x7gA1 GLY 211 H 0.02 0.65 -0.05 -0.55 8.43 8.50 2x7gA1 GLY 211 HA2 0.05 0.13 0.46 -0.51 4.01 4.14 2x7gA1 GLY 211 HA3 0.02 0.11 0.29 -0.51 4.01 3.93 2x7gA1 LEU 212 H -0.02 0.65 -0.03 -0.55 8.37 8.42 2x7gA1 LEU 212 HA -0.22 -0.03 0.48 -0.75 4.35 3.82 2x7gA1 LEU 212 HB2 -0.09 0.13 0.15 -0.04 1.64 1.79 2x7gA1 LEU 212 HB3 -0.47 -0.12 0.07 -0.04 1.64 1.08 2x7gA1 LEU 212 HG -0.05 0.26 0.06 -0.04 1.64 1.87 2x7gA1 LEU 212 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 2x7gA1 LEU 212 HD23 -0.05 -0.04 0.02 -0.04 0.89 0.77 2x7gA1 ASP 213 H -0.00 0.59 -0.28 -0.55 8.40 8.16 2x7gA1 ASP 213 HA 0.03 -0.11 0.41 -0.75 4.63 4.21 2x7gA1 ASP 213 HB2 0.06 0.17 0.09 -0.04 2.71 2.98 2x7gA1 ASP 213 HB3 0.08 0.11 0.08 -0.04 2.70 2.93 2x7gA1 TYR 214 H 0.15 0.52 -0.18 -0.55 8.29 8.22 2x7gA1 TYR 214 HA 0.04 -0.00 0.51 -0.75 4.56 4.35 2x7gA1 TYR 214 HB2 0.02 -0.04 -0.07 -0.04 3.06 2.94 2x7gA1 TYR 214 HB3 0.01 0.20 0.08 -0.04 2.98 3.23 2x7gA1 TYR 214 HD2 0.04 -0.02 -0.06 -0.04 7.15 7.06 2x7gA1 TYR 214 HE2 0.05 0.06 0.04 -0.04 6.85 6.96 2x7gA1 LEU 215 H 0.08 0.61 -0.02 -0.55 8.37 8.50 2x7gA1 LEU 215 HA -0.06 0.02 0.43 -0.75 4.35 3.98 2x7gA1 LEU 215 HB2 -0.07 0.02 0.21 -0.04 1.64 1.75 2x7gA1 LEU 215 HB3 0.07 0.04 -0.02 -0.04 1.64 1.68 2x7gA1 LEU 215 HG 0.13 0.18 0.05 -0.04 1.64 1.95 2x7gA1 LEU 215 HD13 0.09 -0.04 -0.10 -0.04 0.93 0.85 2x7gA1 LEU 215 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 2x7gA1 HIS 216 H -0.08 0.67 -0.03 -0.55 8.41 8.43 2x7gA1 HIS 216 HA 0.03 0.04 0.39 -0.75 4.63 4.34 2x7gA1 HIS 216 HB2 0.05 0.04 0.18 -0.04 3.26 3.49 2x7gA1 HIS 216 HB3 0.04 -0.08 0.04 -0.04 3.20 3.16 2x7gA1 HIS 216 HD2 0.05 0.36 0.14 -0.04 6.97 7.48 2x7gA1 HIS 216 HE1 0.06 -0.02 0.03 -0.04 7.75 7.78 2x7gA1 SER 217 H 0.08 0.57 -0.04 -0.55 8.46 8.52 2x7gA1 SER 217 HA 0.07 0.07 0.60 -0.75 4.49 4.47 2x7gA1 SER 217 HB2 0.06 0.14 0.19 -0.04 3.95 4.29 2x7gA1 SER 217 HB3 0.05 -0.04 0.06 -0.04 3.93 3.97 2x7gA1 LYS 218 H -0.11 0.48 0.09 -0.55 8.42 8.32 2x7gA1 LYS 218 HA -0.03 0.16 0.73 -0.75 4.32 4.43 2x7gA1 LYS 218 HB2 -0.66 0.10 0.13 -0.04 1.87 1.40 2x7gA1 LYS 218 HB3 -0.16 0.00 -0.08 -0.04 1.79 1.52 2x7gA1 LYS 218 HG2 0.02 -0.05 0.01 -0.04 1.46 1.40 2x7gA1 LYS 218 HG3 0.15 -0.03 0.01 -0.04 1.46 1.54 2x7gA1 LYS 218 HD2 0.04 0.05 -0.02 -0.04 1.69 1.73 2x7gA1 LYS 218 HD3 0.03 0.06 -0.19 -0.04 1.68 1.54 2x7gA1 LYS 218 HE2 0.06 0.00 -0.02 -0.04 2.99 2.99 2x7gA1 LYS 218 HE3 0.07 -0.04 -0.05 -0.04 2.99 2.94 2x7gA1 CYS 219 H -0.24 0.38 0.16 -0.55 8.50 8.25 2x7gA1 CYS 219 HA 0.01 0.17 0.75 -0.75 4.58 4.76 2x7gA1 CYS 219 HB2 -0.04 0.05 0.10 -0.04 2.97 3.03 2x7gA1 CYS 219 HB3 0.04 -0.05 -0.01 -0.04 2.97 2.91 2x7gA1 LYS 220 H 0.04 0.12 -0.36 -0.55 8.42 7.67 2x7gA1 LYS 220 HA 0.11 0.17 0.36 -0.75 4.32 4.20 2x7gA1 LYS 220 HB2 0.23 0.13 0.15 -0.04 1.87 2.34 2x7gA1 LYS 220 HB3 0.16 -0.20 0.22 -0.04 1.79 1.93 2x7gA1 LYS 220 HG2 0.09 0.10 -0.40 -0.04 1.46 1.21 2x7gA1 LYS 220 HG3 0.11 -0.07 -0.05 -0.04 1.46 1.40 2x7gA1 LYS 220 HD2 0.08 -0.13 0.08 -0.04 1.69 1.68 2x7gA1 LYS 220 HD3 0.07 0.20 -0.04 -0.04 1.68 1.87 2x7gA1 LYS 220 HE2 0.07 -0.11 0.02 -0.04 2.99 2.93 2x7gA1 LYS 220 HE3 0.06 -0.06 0.07 -0.04 2.99 3.02 2x7gA1 ILE 221 H 0.09 0.60 -0.11 -0.55 8.25 8.28 2x7gA1 ILE 221 HA -0.09 0.21 0.95 -0.75 4.18 4.50 2x7gA1 ILE 221 HB -0.02 -0.05 -0.03 -0.04 1.89 1.74 2x7gA1 ILE 221 HG12 -0.82 0.04 -0.11 -0.04 1.49 0.56 2x7gA1 ILE 221 HG13 -0.02 0.20 -0.33 -0.04 1.21 1.02 2x7gA1 ILE 221 HG23 -0.13 -0.01 -0.28 -0.04 0.93 0.46 2x7gA1 ILE 221 HD13 -0.12 -0.03 -0.06 -0.04 0.88 0.64 2x7gA1 ILE 222 H -0.03 0.77 0.17 -0.55 8.25 8.61 2x7gA1 ILE 222 HA 0.18 0.08 0.77 -0.75 4.18 4.46 2x7gA1 ILE 222 HB 0.08 0.03 -0.10 -0.04 1.89 1.86 2x7gA1 ILE 222 HG12 0.02 -0.05 -0.34 -0.04 1.49 1.08 2x7gA1 ILE 222 HG13 0.08 0.01 -0.46 -0.04 1.21 0.80 2x7gA1 ILE 222 HG23 0.10 -0.03 -0.21 -0.04 0.93 0.75 2x7gA1 ILE 222 HD13 0.14 0.03 -0.27 -0.04 0.88 0.73 2x7gA1 HIS 223 H 0.25 0.13 0.08 -0.55 8.41 8.32 2x7gA1 HIS 223 HA -0.01 0.16 0.41 -0.75 4.63 4.43 2x7gA1 HIS 223 HB2 0.03 0.09 0.05 -0.04 3.26 3.39 2x7gA1 HIS 223 HB3 0.05 -0.13 0.10 -0.04 3.20 3.17 2x7gA1 HIS 223 HD2 -0.00 0.02 -0.14 -0.04 6.97 6.79 2x7gA1 HIS 223 HE1 -0.03 0.15 -0.11 -0.04 7.75 7.72 2x7gA1 THR 224 H 0.16 0.01 -0.08 -0.55 8.28 7.82 2x7gA1 THR 224 HA -0.00 -0.03 0.19 -0.75 4.39 3.80 2x7gA1 THR 224 HB -0.14 -0.11 0.08 -0.04 4.32 4.10 2x7gA1 THR 224 HG23 -0.03 0.03 -0.47 -0.04 1.22 0.71 2x7gA1 ASP 225 H 0.66 0.09 -0.52 -0.55 8.40 8.09 2x7gA1 ASP 225 HA 0.07 0.08 0.72 -0.75 4.63 4.75 2x7gA1 ASP 225 HB2 0.06 0.06 -0.39 -0.04 2.71 2.39 2x7gA1 ASP 225 HB3 0.17 0.10 0.02 -0.04 2.70 2.94 2x7gA1 ILE 226 H 0.02 0.08 -0.06 -0.55 8.25 7.74 2x7gA1 ILE 226 HA -0.30 0.14 0.60 -0.75 4.18 3.86 2x7gA1 ILE 226 HB -0.02 -0.01 0.08 -0.04 1.89 1.90 2x7gA1 ILE 226 HG12 -0.20 -0.25 0.00 -0.04 1.49 1.01 2x7gA1 ILE 226 HG13 -0.05 0.07 0.05 -0.04 1.21 1.23 2x7gA1 ILE 226 HG23 -0.07 0.03 -0.17 -0.04 0.93 0.68 2x7gA1 ILE 226 HD13 -0.47 0.04 -0.02 -0.04 0.88 0.39 2x7gA1 LYS 227 H -0.19 0.36 0.20 -0.55 8.42 8.24 2x7gA1 LYS 227 HA -0.46 0.17 0.24 -0.75 4.32 3.52 2x7gA1 LYS 227 HB2 -0.91 0.01 0.08 -0.04 1.87 1.01 2x7gA1 LYS 227 HB3 -1.13 0.18 0.00 -0.04 1.79 0.79 2x7gA1 LYS 227 HG2 -0.19 0.18 -0.20 -0.04 1.46 1.21 2x7gA1 LYS 227 HG3 -0.19 -0.26 -0.20 -0.04 1.46 0.77 2x7gA1 LYS 227 HD2 -0.08 0.01 -0.06 -0.04 1.69 1.51 2x7gA1 LYS 227 HD3 -0.12 -0.02 -0.12 -0.04 1.68 1.38 2x7gA1 LYS 227 HE2 -0.04 0.08 -0.07 -0.04 2.99 2.92 2x7gA1 LYS 227 HE3 -0.05 -0.06 -0.08 -0.04 2.99 2.75 2x7gA1 PRO 228 HA 0.01 0.15 0.25 -0.51 4.44 4.34 2x7gA1 PRO 228 HB2 0.06 -0.06 -0.10 -0.04 2.28 2.14 2x7gA1 PRO 228 HB3 0.07 0.11 -0.08 -0.04 2.02 2.08 2x7gA1 PRO 228 HG2 0.11 0.11 -0.03 -0.04 2.03 2.18 2x7gA1 PRO 228 HG3 0.09 0.15 0.01 -0.04 2.03 2.24 2x7gA1 PRO 228 HD2 -0.03 0.07 0.10 -0.04 3.68 3.78 2x7gA1 PRO 228 HD3 -0.08 0.19 0.15 -0.04 3.65 3.87 2x7gA1 GLU 229 H -0.09 0.16 -0.23 -0.55 8.60 7.89 2x7gA1 GLU 229 HA -0.43 -0.09 0.49 -0.75 4.29 3.50 2x7gA1 GLU 229 HB2 -0.15 -0.00 0.07 -0.04 2.09 1.96 2x7gA1 GLU 229 HB3 -0.14 0.06 -0.06 -0.04 1.99 1.81 2x7gA1 GLU 229 HG2 -0.33 0.03 -0.01 -0.04 2.34 1.99 2x7gA1 GLU 229 HG3 -0.90 -0.05 0.07 -0.04 2.34 1.42 2x7gA1 ASN 230 H -0.09 0.46 -0.28 -0.55 8.53 8.08 2x7gA1 ASN 230 HA -0.01 0.12 0.72 -0.75 4.76 4.83 2x7gA1 ASN 230 HB2 -0.06 0.00 0.19 -0.04 2.88 2.98 2x7gA1 ASN 230 HB3 0.05 0.17 0.21 -0.04 2.79 3.18 2x7gA1 ASN 230 HD21 0.03 -0.13 0.01 -0.04 7.03 6.90 2x7gA1 ASN 230 HD22 0.10 0.49 0.15 -0.04 7.74 8.45 2x7gA1 ILE 231 H 0.02 0.35 -0.31 -0.55 8.25 7.76 2x7gA1 ILE 231 HA 0.01 0.24 1.00 -0.75 4.18 4.67 2x7gA1 ILE 231 HB 0.04 -0.07 0.15 -0.04 1.89 1.97 2x7gA1 ILE 231 HG12 -0.04 -0.01 -0.25 -0.04 1.49 1.16 2x7gA1 ILE 231 HG13 -0.01 -0.01 -0.15 -0.04 1.21 1.00 2x7gA1 ILE 231 HG23 0.02 0.02 -0.23 -0.04 0.93 0.70 2x7gA1 ILE 231 HD13 -0.06 0.05 -0.08 -0.04 0.88 0.75 2x7gA1 LEU 232 H 0.03 0.55 0.19 -0.55 8.37 8.59 2x7gA1 LEU 232 HA 0.11 0.13 0.76 -0.75 4.35 4.59 2x7gA1 LEU 232 HB2 0.01 -0.04 -0.05 -0.04 1.64 1.52 2x7gA1 LEU 232 HB3 0.03 0.17 -0.16 -0.04 1.64 1.64 2x7gA1 LEU 232 HG 0.03 -0.08 -0.25 -0.04 1.64 1.29 2x7gA1 LEU 232 HD13 -0.04 0.00 -0.12 -0.04 0.93 0.73 2x7gA1 LEU 232 HD23 0.11 0.04 -0.20 -0.04 0.89 0.79 2x7gA1 MET 233 H 0.11 0.61 0.12 -0.55 8.47 8.77 2x7gA1 MET 233 HA 0.01 0.17 0.82 -0.75 4.52 4.77 2x7gA1 MET 233 HB2 0.15 -0.14 0.13 -0.04 2.15 2.26 2x7gA1 MET 233 HB3 0.02 0.14 0.09 -0.04 2.03 2.23 2x7gA1 MET 233 HG2 0.12 -0.03 -0.03 -0.04 2.63 2.65 2x7gA1 MET 233 HG3 0.20 -0.06 0.01 -0.04 2.56 2.67 2x7gA1 MET 233 HE3 -0.21 0.02 0.08 -0.04 2.10 1.94 2x7gA1 CYS 234 H -0.01 0.73 0.30 -0.55 8.50 8.96 2x7gA1 CYS 234 HA 0.01 0.04 0.71 -0.75 4.58 4.58 2x7gA1 CYS 234 HB2 -0.01 0.00 0.01 -0.04 2.97 2.93 2x7gA1 CYS 234 HB3 0.01 0.03 0.03 -0.04 2.97 2.99 2x7gA1 VAL 235 H 0.02 0.34 0.21 -0.55 8.24 8.27 2x7gA1 VAL 235 HA -0.05 0.12 0.80 -0.75 4.13 4.25 2x7gA1 VAL 235 HB 0.09 -0.03 0.01 -0.04 2.12 2.15 2x7gA1 VAL 235 HG13 -0.11 -0.00 -0.27 -0.04 0.97 0.55 2x7gA1 VAL 235 HG23 0.13 0.01 -0.24 -0.04 0.95 0.81 2x7gA1 ASP 236 H 0.04 0.08 0.15 -0.55 8.40 8.13 2x7gA1 ASP 236 HA 0.05 0.27 0.73 -0.75 4.63 4.93 2x7gA1 ASP 236 HB2 0.04 0.00 0.18 -0.04 2.71 2.89 2x7gA1 ASP 236 HB3 0.02 0.11 0.07 -0.04 2.70 2.86 2x7gA1 ASP 237 H 0.07 0.21 0.18 -0.55 8.40 8.32 2x7gA1 ASP 237 HA 0.12 0.11 0.45 -0.75 4.63 4.55 2x7gA1 ASP 237 HB2 0.08 -0.03 0.15 -0.04 2.71 2.87 2x7gA1 ASP 237 HB3 0.12 0.05 0.04 -0.04 2.70 2.87 2x7gA1 ALA 238 H 0.07 0.09 -0.14 -0.55 8.40 7.88 2x7gA1 ALA 238 HA 0.05 0.08 0.43 -0.75 4.34 4.15 2x7gA1 ALA 238 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 2x7gA1 TYR 239 H 0.17 0.08 -0.21 -0.55 8.29 7.78 2x7gA1 TYR 239 HA -0.02 0.12 0.44 -0.75 4.56 4.35 2x7gA1 TYR 239 HB2 0.00 0.02 0.14 -0.04 3.06 3.18 2x7gA1 TYR 239 HB3 -0.01 0.08 0.07 -0.04 2.98 3.08 2x7gA1 TYR 239 HD2 -0.02 0.05 -0.09 -0.04 7.15 7.06 2x7gA1 TYR 239 HE2 -0.04 0.03 -0.14 -0.04 6.85 6.66 2x7gA1 VAL 240 H 0.04 0.31 -0.29 -0.55 8.24 7.75 2x7gA1 VAL 240 HA -0.31 0.08 0.34 -0.75 4.13 3.48 2x7gA1 VAL 240 HB -0.00 0.07 0.08 -0.04 2.12 2.23 2x7gA1 VAL 240 HG13 -0.36 -0.01 -0.07 -0.04 0.97 0.48 2x7gA1 VAL 240 HG23 0.07 0.04 -0.13 -0.04 0.95 0.89 2x7gA1 ARG 241 H -0.07 0.41 -0.13 -0.55 8.46 8.12 2x7gA1 ARG 241 HA -0.18 0.07 0.62 -0.75 4.34 4.09 2x7gA1 ARG 241 HB2 -0.01 0.08 0.18 -0.04 1.90 2.12 2x7gA1 ARG 241 HB3 0.00 -0.01 0.02 -0.04 1.80 1.77 2x7gA1 ARG 241 HG2 0.22 -0.02 0.03 -0.04 1.67 1.86 2x7gA1 ARG 241 HG3 0.12 0.15 0.09 -0.04 1.67 1.99 2x7gA1 ARG 241 HD2 0.04 -0.00 0.01 -0.04 3.22 3.24 2x7gA1 ARG 241 HD3 0.08 -0.00 -0.01 -0.04 3.22 3.25 2x7gA1 ARG 242 H -0.09 0.47 0.01 -0.55 8.46 8.29 2x7gA1 ARG 242 HA -0.09 0.00 0.44 -0.75 4.34 3.94 2x7gA1 MET 243 H -0.30 0.05 -1.10 -0.55 8.47 6.58 2x7gA1 MET 243 HA -0.25 0.09 0.82 -0.75 4.52 4.42 2x7gA1 MET 243 HB2 -0.55 0.18 0.09 -0.04 2.15 1.83 2x7gA1 MET 243 HB3 -0.35 0.09 -0.02 -0.04 2.03 1.71 2x7gA1 MET 243 HG2 -0.23 -0.04 0.03 -0.04 2.63 2.35 2x7gA1 MET 243 HG3 -0.44 -0.01 -0.02 -0.04 2.56 2.05 2x7gA1 MET 243 HE3 -0.20 0.00 -0.15 -0.04 2.10 1.71 2x7gA1 ALA 244 H -0.29 0.33 0.03 -0.55 8.40 7.93 2x7gA1 ALA 244 HA -0.14 0.02 0.32 -0.75 4.34 3.79 2x7gA1 ALA 244 HB3 -0.20 0.01 0.13 -0.04 1.41 1.30 2x7gA1 ALA 245 H -0.09 0.19 -0.25 -0.55 8.40 7.71 2x7gA1 ALA 245 HA -0.03 0.09 0.62 -0.75 4.34 4.27 2x7gA1 ALA 245 HB3 -0.04 -0.02 0.01 -0.04 1.41 1.31 2x7gA1 GLU 246 H -0.08 0.10 -0.30 -0.55 8.60 7.78 2x7gA1 GLU 246 HA -0.04 0.02 0.18 -0.75 4.29 3.69 2x7gA1 LEU 522 HA 0.02 -0.05 0.14 -0.75 4.35 3.71 2x7gA1 LEU 523 H -0.00 0.31 0.15 -0.55 8.37 8.29 2x7gA1 LEU 523 HA -0.06 -0.01 0.55 -0.75 4.35 4.07 2x7gA1 LEU 523 HB2 -0.05 0.17 -0.27 -0.04 1.64 1.45 2x7gA1 LEU 523 HB3 0.01 0.01 -0.17 -0.04 1.64 1.44 2x7gA1 LEU 523 HG -0.07 0.02 -0.09 -0.04 1.64 1.46 2x7gA1 LEU 523 HD13 -0.65 -0.01 0.07 -0.04 0.93 0.30 2x7gA1 LEU 523 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.79 2x7gA1 VAL 524 H -0.10 0.15 0.10 -0.55 8.24 7.84 2x7gA1 VAL 524 HA -0.10 0.10 0.53 -0.75 4.13 3.90 2x7gA1 VAL 524 HB -0.14 0.02 0.18 -0.04 2.12 2.14 2x7gA1 VAL 524 HG13 -0.15 0.02 -0.29 -0.04 0.97 0.51 2x7gA1 VAL 524 HG23 -0.07 0.01 -0.00 -0.04 0.95 0.84 2x7gA1 ASN 525 H -0.12 0.22 0.21 -0.55 8.53 8.30 2x7gA1 ASN 525 HA -0.43 0.15 0.52 -0.75 4.76 4.25 2x7gA1 ASN 525 HB2 -0.04 0.10 0.09 -0.04 2.88 2.98 2x7gA1 ASN 525 HB3 -0.11 -0.05 0.19 -0.04 2.79 2.78 2x7gA1 ASN 525 HD21 0.06 0.06 -0.05 -0.04 7.03 7.06 2x7gA1 ASN 525 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 2x7gA1 PRO 526 HA -0.32 0.17 0.48 -0.51 4.44 4.26 2x7gA1 PRO 526 HB2 -0.42 0.03 -0.00 -0.04 2.28 1.85 2x7gA1 PRO 526 HB3 -0.50 0.05 0.01 -0.04 2.02 1.54 2x7gA1 PRO 526 HG2 -1.15 0.03 -0.06 -0.04 2.03 0.81 2x7gA1 PRO 526 HG3 -1.69 0.04 0.03 -0.04 2.03 0.37 2x7gA1 PRO 526 HD2 -1.94 0.03 0.18 -0.04 3.68 1.91 2x7gA1 PRO 526 HD3 -1.51 0.35 0.33 -0.04 3.65 2.78 2x7gA1 LEU 527 H -0.30 0.07 -0.27 -0.55 8.37 7.33 2x7gA1 LEU 527 HA -0.11 0.18 0.71 -0.75 4.35 4.37 2x7gA1 LEU 527 HB2 -0.01 -0.04 -0.05 -0.04 1.64 1.50 2x7gA1 LEU 527 HB3 -0.02 0.09 0.11 -0.04 1.64 1.78 2x7gA1 LEU 527 HG 0.03 -0.12 -0.06 -0.04 1.64 1.45 2x7gA1 LEU 527 HD13 0.19 0.01 -0.14 -0.04 0.93 0.94 2x7gA1 LEU 527 HD23 0.05 0.07 -0.13 -0.04 0.89 0.84 2x7gA1 ASP 528 H -0.16 0.19 -0.35 -0.55 8.40 7.53 2x7gA1 ASP 528 HA -0.08 0.21 0.79 -0.75 4.63 4.80 2x7gA1 ASP 528 HB2 -0.08 0.02 0.05 -0.04 2.71 2.66 2x7gA1 ASP 528 HB3 -0.11 0.13 0.17 -0.04 2.70 2.85 2x7gA1 PRO 529 HA -0.13 0.07 0.32 -0.51 4.44 4.19 2x7gA1 PRO 529 HB2 -0.11 0.04 -0.02 -0.04 2.28 2.15 2x7gA1 PRO 529 HB3 -0.12 -0.02 0.12 -0.04 2.02 1.96 2x7gA1 PRO 529 HG2 -0.08 0.01 0.09 -0.04 2.03 2.00 2x7gA1 PRO 529 HG3 -0.09 0.10 0.11 -0.04 2.03 2.10 2x7gA1 PRO 529 HD2 -0.08 0.09 0.27 -0.04 3.68 3.91 2x7gA1 PRO 529 HD3 -0.09 0.34 0.19 -0.04 3.65 4.05 2x7gA1 ARG 530 H -0.08 0.13 -0.28 -0.55 8.46 7.67 2x7gA1 ARG 530 HA -0.08 0.09 0.44 -0.75 4.34 4.04 2x7gA1 ARG 530 HB2 -0.07 0.02 -0.02 -0.04 1.90 1.79 2x7gA1 ARG 530 HB3 -0.06 0.03 0.06 -0.04 1.80 1.79 2x7gA1 ARG 530 HG2 -0.06 0.01 0.02 -0.04 1.67 1.60 2x7gA1 ARG 530 HG3 -0.06 -0.03 0.04 -0.04 1.67 1.58 2x7gA1 ARG 530 HD2 -0.05 0.01 0.02 -0.04 3.22 3.16 2x7gA1 ARG 530 HD3 -0.05 0.01 0.01 -0.04 3.22 3.16 2x7gA1 ASN 531 H -0.11 0.50 -0.41 -0.55 8.53 7.96 2x7gA1 ASN 531 HA -0.09 0.12 0.68 -0.75 4.76 4.72 2x7gA1 ASN 531 HB2 -0.15 0.31 0.08 -0.04 2.88 3.09 2x7gA1 ASN 531 HB3 -0.13 -0.09 0.01 -0.04 2.79 2.53 2x7gA1 ASN 531 HD21 -0.09 -0.08 0.09 -0.04 7.03 6.91 2x7gA1 ASN 531 HD22 -0.14 0.75 0.24 -0.04 7.74 8.54 2x7gA1 ALA 532 H -0.11 0.43 -0.36 -0.55 8.40 7.81 2x7gA1 ALA 532 HA -0.13 0.02 0.16 -0.75 4.34 3.63 2x7gA1 ALA 532 HB3 -0.13 0.03 -0.09 -0.04 1.41 1.18 2x7gA1 ASP 533 H -0.09 0.08 -0.36 -0.55 8.40 7.48 2x7gA1 ASP 533 HA -0.08 0.21 0.63 -0.75 4.63 4.64 2x7gA1 ASP 533 HB2 -0.07 -0.03 0.02 -0.04 2.71 2.59 2x7gA1 ASP 533 HB3 -0.06 0.02 0.02 -0.04 2.70 2.64 2x7gA1 LYS 534 H -0.08 0.30 -0.16 -0.55 8.42 7.92 2x7gA1 LYS 534 HA -0.06 0.14 0.76 -0.75 4.32 4.40 2x7gA1 LYS 534 HB2 -0.08 0.05 0.04 -0.04 1.87 1.84 2x7gA1 LYS 534 HB3 -0.06 -0.07 0.07 -0.04 1.79 1.69 2x7gA1 LYS 534 HG2 -0.05 0.02 -0.03 -0.04 1.46 1.36 2x7gA1 LYS 534 HG3 -0.06 -0.04 -0.04 -0.04 1.46 1.28 2x7gA1 LYS 534 HD2 -0.06 -0.00 -0.01 -0.04 1.69 1.58 2x7gA1 LYS 534 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.54 2x7gA1 LYS 534 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2x7gA1 LYS 534 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.90 2x7gA1 ILE 535 H -0.10 0.25 -0.30 -0.55 8.25 7.55 2x7gA1 ILE 535 HA -0.12 -0.02 0.33 -0.75 4.18 3.62 2x7gA1 ILE 535 HB -0.11 0.13 0.04 -0.04 1.89 1.91 2x7gA1 ILE 535 HG12 -0.22 -0.05 -0.10 -0.04 1.49 1.08 2x7gA1 ILE 535 HG13 -0.16 0.06 -0.15 -0.04 1.21 0.92 2x7gA1 ILE 535 HG23 -0.11 -0.03 -0.33 -0.04 0.93 0.41 2x7gA1 ILE 535 HD13 -0.16 0.02 -0.03 -0.04 0.88 0.66 2x7gA1 ARG 536 H -0.07 0.17 0.22 -0.55 8.46 8.23 2x7gA1 ARG 536 HA -0.04 0.22 0.82 -0.75 4.34 4.59 2x7gA1 ARG 536 HB2 -0.03 -0.09 0.08 -0.04 1.90 1.82 2x7gA1 ARG 536 HB3 -0.02 0.03 -0.01 -0.04 1.80 1.76 2x7gA1 ARG 536 HG2 -0.04 0.11 -0.37 -0.04 1.67 1.33 2x7gA1 ARG 536 HG3 -0.02 -0.07 -0.07 -0.04 1.67 1.47 2x7gA1 ARG 536 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 2x7gA1 ARG 536 HD3 -0.03 0.20 0.09 -0.04 3.22 3.44 2x7gA1 VAL 537 H -0.02 0.31 0.15 -0.55 8.24 8.13 2x7gA1 VAL 537 HA -0.00 0.23 0.96 -0.75 4.13 4.56 2x7gA1 VAL 537 HB 0.00 0.02 -0.09 -0.04 2.12 2.02 2x7gA1 VAL 537 HG13 -0.03 -0.02 -0.30 -0.04 0.97 0.58 2x7gA1 VAL 537 HG23 -0.01 -0.00 -0.11 -0.04 0.95 0.79 2x7gA1 LYS 538 H 0.01 0.56 0.23 -0.55 8.42 8.66 2x7gA1 LYS 538 HA 0.01 0.31 0.76 -0.75 4.32 4.64 2x7gA1 LYS 538 HB2 0.01 -0.10 -0.11 -0.04 1.87 1.62 2x7gA1 LYS 538 HB3 0.01 -0.01 -0.26 -0.04 1.79 1.49 2x7gA1 LYS 538 HG2 0.00 0.24 -0.08 -0.04 1.46 1.59 2x7gA1 LYS 538 HG3 0.01 -0.13 -0.48 -0.04 1.46 0.81 2x7gA1 LYS 538 HD2 0.02 -0.12 -0.18 -0.04 1.69 1.37 2x7gA1 LYS 538 HD3 0.02 0.03 -0.28 -0.04 1.68 1.41 2x7gA1 LYS 538 HE2 0.01 -0.05 -0.11 -0.04 2.99 2.80 2x7gA1 LYS 538 HE3 0.02 -0.11 -0.08 -0.04 2.99 2.79 2x7gA1 ILE 539 H 0.01 0.79 0.35 -0.55 8.25 8.86 2x7gA1 ILE 539 HA -0.01 0.08 0.81 -0.75 4.18 4.30 2x7gA1 ILE 539 HB 0.05 -0.04 0.25 -0.04 1.89 2.11 2x7gA1 ILE 539 HG12 -0.03 -0.05 0.07 -0.04 1.49 1.44 2x7gA1 ILE 539 HG13 0.01 0.27 0.20 -0.04 1.21 1.65 2x7gA1 ILE 539 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2x7gA1 ILE 539 HD13 -0.03 0.02 0.01 -0.04 0.88 0.85 2x7gA1 ALA 540 H 0.03 0.68 0.38 -0.55 8.40 8.95 2x7gA1 ALA 540 HA 0.00 0.12 0.78 -0.75 4.34 4.49 2x7gA1 ALA 540 HB3 -0.04 -0.01 -0.05 -0.04 1.41 1.26 2x7gA1 ASP 541 H -0.05 0.12 0.11 -0.55 8.40 8.03 2x7gA1 ASP 541 HA -0.02 -0.03 0.35 -0.75 4.63 4.18 2x7gA1 ASP 541 HB2 0.09 0.28 0.06 -0.04 2.71 3.10 2x7gA1 ASP 541 HB3 0.02 -0.07 0.17 -0.04 2.70 2.78 2x7gA1 LEU 542 H -0.04 0.12 -0.02 -0.55 8.37 7.88 2x7gA1 LEU 542 HA -0.40 0.19 0.55 -0.75 4.35 3.94 2x7gA1 LEU 542 HB2 -0.03 -0.00 0.04 -0.04 1.64 1.60 2x7gA1 LEU 542 HB3 -0.12 0.04 0.12 -0.04 1.64 1.64 2x7gA1 LEU 542 HG -0.11 -0.00 -0.10 -0.04 1.64 1.40 2x7gA1 LEU 542 HD13 0.06 -0.00 -0.30 -0.04 0.93 0.65 2x7gA1 LEU 542 HD23 0.00 0.02 -0.09 -0.04 0.89 0.79 2x7gA1 GLY 543 H -0.08 0.03 -0.65 -0.55 8.43 7.19 2x7gA1 GLY 543 HA2 -0.07 0.10 0.23 -0.51 4.01 3.75 2x7gA1 GLY 543 HA3 -0.04 -0.03 0.21 -0.51 4.01 3.64 2x7gA1 ASN 544 H -0.13 0.12 -0.28 -0.55 8.53 7.70 2x7gA1 ASN 544 HA -0.10 0.22 0.86 -0.75 4.76 4.98 2x7gA1 ASN 544 HB2 -0.06 0.01 -0.01 -0.04 2.88 2.79 2x7gA1 ASN 544 HB3 -0.03 -0.01 0.13 -0.04 2.79 2.84 2x7gA1 ASN 544 HD21 -0.00 -0.06 -0.12 -0.04 7.03 6.81 2x7gA1 ASN 544 HD22 -0.04 0.11 -0.01 -0.04 7.74 7.75 2x7gA1 ALA 545 H -0.18 0.43 -0.28 -0.55 8.40 7.83 2x7gA1 ALA 545 HA -0.13 0.24 0.57 -0.75 4.34 4.27 2x7gA1 ALA 545 HB3 -0.24 -0.03 0.10 -0.04 1.41 1.20 2x7gA1 CYS 546 H -0.08 0.52 0.31 -0.55 8.50 8.70 2x7gA1 CYS 546 HA 0.00 0.16 0.60 -0.75 4.58 4.59 2x7gA1 CYS 546 HB2 0.20 0.18 0.40 -0.04 2.97 3.71 2x7gA1 CYS 546 HB3 0.29 0.00 -0.09 -0.04 2.97 3.13 2x7gA1 TRP 547 H 0.39 0.66 0.30 -0.55 7.97 8.77 2x7gA1 TRP 547 HA 0.07 0.27 1.18 -0.75 4.62 5.39 2x7gA1 TRP 547 HB2 0.02 -0.04 0.13 -0.04 3.23 3.30 2x7gA1 TRP 547 HB3 0.04 -0.05 0.14 -0.04 3.23 3.32 2x7gA1 TRP 547 HD1 0.05 0.25 0.03 -0.04 7.22 7.51 2x7gA1 TRP 547 HE1 0.05 0.03 -0.02 -0.04 10.20 10.22 2x7gA1 TRP 547 HE3 -0.09 0.10 0.06 -0.04 7.59 7.62 2x7gA1 TRP 547 HZ2 0.08 0.04 -0.15 -0.04 7.44 7.37 2x7gA1 TRP 547 HZ3 0.18 -0.01 -0.03 -0.04 7.13 7.23 2x7gA1 TRP 547 HH2 0.17 -0.03 -0.09 -0.04 7.19 7.20 2x7gA1 VAL 548 H 0.23 0.75 0.23 -0.55 8.24 8.91 2x7gA1 VAL 548 HA 0.06 -0.02 0.35 -0.75 4.13 3.77 2x7gA1 VAL 548 HB 0.04 0.09 0.16 -0.04 2.12 2.36 2x7gA1 VAL 548 HG13 -0.36 -0.00 -0.05 -0.04 0.97 0.52 2x7gA1 VAL 548 HG23 0.02 -0.01 -0.06 -0.04 0.95 0.86 2x7gA1 HIS 549 H 0.19 0.12 -0.23 -0.55 8.41 7.94 2x7gA1 HIS 549 HA -0.06 0.24 0.96 -0.75 4.63 5.01 2x7gA1 HIS 549 HB2 -0.03 0.01 0.06 -0.04 3.26 3.26 2x7gA1 HIS 549 HB3 -0.06 0.00 0.19 -0.04 3.20 3.29 2x7gA1 HIS 549 HD2 0.01 0.02 -0.04 -0.04 6.97 6.91 2x7gA1 HIS 549 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.65 2x7gA1 LYS 550 H 0.22 0.38 -0.43 -0.55 8.42 8.03 2x7gA1 LYS 550 HA -0.02 0.11 0.55 -0.75 4.32 4.20 2x7gA1 LYS 550 HB2 -0.10 0.12 -0.03 -0.04 1.87 1.82 2x7gA1 LYS 550 HB3 0.07 -0.09 0.04 -0.04 1.79 1.77 2x7gA1 LYS 550 HG2 -0.23 -0.02 -0.03 -0.04 1.46 1.14 2x7gA1 LYS 550 HG3 -0.15 -0.06 -0.15 -0.04 1.46 1.06 2x7gA1 LYS 550 HD2 -0.17 0.21 -0.16 -0.04 1.69 1.52 2x7gA1 LYS 550 HD3 -0.11 0.01 0.05 -0.04 1.68 1.58 2x7gA1 LYS 550 HE2 -0.10 -0.02 -0.01 -0.04 2.99 2.82 2x7gA1 LYS 550 HE3 -0.16 -0.04 -0.03 -0.04 2.99 2.72 2x7gA1 HIS 551 H 0.02 0.15 0.03 -0.55 8.41 8.07 2x7gA1 HIS 551 HA 0.07 0.07 0.75 -0.75 4.63 4.77 2x7gA1 HIS 551 HB2 -0.03 -0.01 0.00 -0.04 3.26 3.19 2x7gA1 HIS 551 HB3 0.08 0.04 -0.07 -0.04 3.20 3.21 2x7gA1 HIS 551 HD2 -0.02 0.16 -0.29 -0.04 6.97 6.78 2x7gA1 HIS 551 HE1 -0.95 0.01 0.11 -0.04 7.75 6.88 2x7gA1 PHE 552 H 0.30 0.14 0.16 -0.55 8.34 8.38 2x7gA1 PHE 552 HA 0.13 0.16 0.80 -0.75 4.62 4.96 2x7gA1 PHE 552 HB2 0.08 0.04 0.07 -0.04 3.15 3.30 2x7gA1 PHE 552 HB3 0.07 -0.03 -0.02 -0.04 3.06 3.04 2x7gA1 PHE 552 HD2 0.07 0.04 0.06 -0.04 7.28 7.41 2x7gA1 PHE 552 HE2 0.09 -0.00 0.01 -0.04 7.38 7.43 2x7gA1 PHE 552 HZ 0.38 -0.03 -0.00 -0.04 7.32 7.62 2x7gA1 THR 553 H 0.26 0.21 0.11 -0.55 8.28 8.30 2x7gA1 THR 553 HA 0.16 0.14 0.40 -0.75 4.39 4.35 2x7gA1 THR 553 HB 0.15 0.14 -0.07 -0.04 4.32 4.50 2x7gA1 THR 553 HG23 0.11 0.01 -0.22 -0.04 1.22 1.08 2x7gA1 GLU 554 H 0.15 0.14 0.10 -0.55 8.60 8.45 2x7gA1 GLU 554 HA 0.38 0.21 0.86 -0.75 4.29 4.98 2x7gA1 GLU 554 HB2 0.15 0.02 0.05 -0.04 2.09 2.28 2x7gA1 GLU 554 HB3 0.20 0.00 0.12 -0.04 1.99 2.27 2x7gA1 GLU 554 HG2 0.15 -0.04 -0.17 -0.04 2.34 2.24 2x7gA1 GLU 554 HG3 0.10 0.04 -0.02 -0.04 2.34 2.42 2x7gA1 ASP 555 H 0.11 0.03 -0.05 -0.55 8.40 7.93 2x7gA1 ASP 555 HA 0.06 0.15 0.66 -0.75 4.63 4.75 2x7gA1 ASP 555 HB2 0.07 -0.01 0.08 -0.04 2.71 2.80 2x7gA1 ASP 555 HB3 0.06 -0.03 0.17 -0.04 2.70 2.85 2x7gA1 ILE 556 H -0.04 0.28 0.05 -0.55 8.25 7.99 2x7gA1 ILE 556 HA -0.04 0.20 0.87 -0.75 4.18 4.45 2x7gA1 ILE 556 HB -0.21 0.01 0.07 -0.04 1.89 1.73 2x7gA1 ILE 556 HG12 -0.44 0.09 -0.06 -0.04 1.49 1.04 2x7gA1 ILE 556 HG13 -0.28 -0.01 -0.20 -0.04 1.21 0.68 2x7gA1 ILE 556 HG23 -0.17 -0.01 -0.32 -0.04 0.93 0.38 2x7gA1 ILE 556 HD13 -1.24 -0.03 -0.08 -0.04 0.88 -0.50 2x7gA1 GLN 557 H -0.03 0.15 0.08 -0.55 8.47 8.13 2x7gA1 GLN 557 HA 0.04 0.09 0.47 -0.75 4.36 4.20 2x7gA1 GLN 557 HB2 -0.01 0.13 -0.10 -0.04 2.15 2.12 2x7gA1 GLN 557 HB3 0.10 0.07 -0.23 -0.04 2.02 1.91 2x7gA1 GLN 557 HG2 0.02 0.04 -0.10 -0.04 2.40 2.32 2x7gA1 GLN 557 HG3 -0.11 -0.11 -0.21 -0.04 2.39 1.92 2x7gA1 GLN 557 HE21 0.03 -0.01 0.14 -0.04 6.97 7.09 2x7gA1 GLN 557 HE22 0.07 -0.06 -0.09 -0.04 7.69 7.57 2x7gA1 THR 558 H 0.11 0.09 0.07 -0.55 8.28 7.99 2x7gA1 THR 558 HA 0.08 0.10 0.58 -0.75 4.39 4.39 2x7gA1 THR 558 HB 0.35 -0.01 0.03 -0.04 4.32 4.65 2x7gA1 THR 558 HG23 0.19 -0.02 -0.04 -0.04 1.22 1.30 2x7gA1 ARG 559 H 0.05 0.13 0.11 -0.55 8.46 8.20 2x7gA1 ARG 559 HA 0.05 0.12 0.16 -0.75 4.34 3.92 2x7gA1 ARG 559 HB2 -0.02 0.02 0.10 -0.04 1.90 1.96 2x7gA1 ARG 559 HB3 -0.06 -0.06 0.15 -0.04 1.80 1.79 2x7gA1 ARG 559 HG2 -0.13 0.02 -0.05 -0.04 1.67 1.47 2x7gA1 ARG 559 HG3 -0.19 0.06 -0.27 -0.04 1.67 1.24 2x7gA1 ARG 559 HD2 -0.09 0.01 -0.14 -0.04 3.22 2.96 2x7gA1 ARG 559 HD3 0.08 0.02 -0.02 -0.04 3.22 3.26 2x7gA1 GLN 560 H -0.09 0.03 -0.17 -0.55 8.47 7.69 2x7gA1 GLN 560 HA -0.20 0.14 0.21 -0.75 4.36 3.75 2x7gA1 GLN 560 HB2 -0.66 -0.10 0.06 -0.04 2.15 1.42 2x7gA1 GLN 560 HB3 -0.47 0.04 0.16 -0.04 2.02 1.71 2x7gA1 GLN 560 HG2 -1.32 0.02 0.10 -0.04 2.40 1.16 2x7gA1 GLN 560 HG3 -0.50 0.08 0.09 -0.04 2.39 2.02 2x7gA1 GLN 560 HE21 -0.22 -0.04 0.01 -0.04 6.97 6.68 2x7gA1 GLN 560 HE22 -0.41 0.10 0.01 -0.04 7.69 7.35 2x7gA1 TYR 561 H 0.16 0.27 -0.37 -0.55 8.29 7.80 2x7gA1 TYR 561 HA 0.30 0.14 0.64 -0.75 4.56 4.89 2x7gA1 TYR 561 HB2 0.13 -0.04 0.04 -0.04 3.06 3.14 2x7gA1 TYR 561 HB3 0.17 0.01 0.19 -0.04 2.98 3.31 2x7gA1 TYR 561 HD2 0.13 0.03 -0.07 -0.04 7.15 7.20 2x7gA1 TYR 561 HE2 0.18 0.00 -0.09 -0.04 6.85 6.90 2x7gA1 ARG 562 H 0.23 0.43 -0.40 -0.55 8.46 8.17 2x7gA1 ARG 562 HA 0.03 -0.05 0.26 -0.75 4.34 3.83 2x7gA1 ARG 562 HB2 0.06 0.04 -0.17 -0.04 1.90 1.79 2x7gA1 ARG 562 HB3 0.05 0.06 0.06 -0.04 1.80 1.93 2x7gA1 ARG 562 HG2 -0.16 -0.01 -0.20 -0.04 1.67 1.26 2x7gA1 ARG 562 HG3 -0.07 0.00 -0.03 -0.04 1.67 1.53 2x7gA1 ARG 562 HD2 -0.03 -0.07 -0.08 -0.04 3.22 2.99 2x7gA1 ARG 562 HD3 -0.05 -0.05 -0.10 -0.04 3.22 2.98 2x7gA1 SER 563 H -0.25 0.04 0.16 -0.55 8.46 7.87 2x7gA1 SER 563 HA -2.24 0.22 0.32 -0.75 4.49 2.04 2x7gA1 SER 563 HB2 -0.74 0.03 0.14 -0.04 3.95 3.34 2x7gA1 SER 563 HB3 -0.37 0.13 0.19 -0.04 3.93 3.85 2x7gA1 ILE 564 H -1.69 0.26 0.16 -0.55 8.25 6.43 2x7gA1 ILE 564 HA -0.47 0.09 0.27 -0.75 4.18 3.32 2x7gA1 ILE 564 HB -0.48 0.08 0.11 -0.04 1.89 1.56 2x7gA1 ILE 564 HG12 0.09 0.04 -0.02 -0.04 1.49 1.56 2x7gA1 ILE 564 HG13 0.01 -0.02 -0.15 -0.04 1.21 1.00 2x7gA1 ILE 564 HG23 -0.20 -0.00 0.10 -0.04 0.93 0.79 2x7gA1 ILE 564 HD13 -0.10 -0.01 0.01 -0.04 0.88 0.75 2x7gA1 GLU 565 H -0.21 0.12 -0.15 -0.55 8.60 7.81 2x7gA1 GLU 565 HA 0.02 0.08 0.27 -0.75 4.29 3.90 2x7gA1 GLU 565 HB2 0.13 0.21 -0.00 -0.04 2.09 2.39 2x7gA1 GLU 565 HB3 0.24 0.06 0.10 -0.04 1.99 2.34 2x7gA1 GLU 565 HG2 0.01 -0.09 -0.09 -0.04 2.34 2.13 2x7gA1 GLU 565 HG3 0.10 0.09 0.07 -0.04 2.34 2.55 2x7gA1 VAL 566 H -0.14 0.13 -0.32 -0.55 8.24 7.36 2x7gA1 VAL 566 HA 0.07 0.04 0.49 -0.75 4.13 3.97 2x7gA1 VAL 566 HB -0.15 0.14 0.07 -0.04 2.12 2.14 2x7gA1 VAL 566 HG13 -0.03 0.07 -0.05 -0.04 0.97 0.92 2x7gA1 VAL 566 HG23 -0.13 -0.02 -0.03 -0.04 0.95 0.73 2x7gA1 LEU 567 H -0.17 0.41 -0.20 -0.55 8.37 7.87 2x7gA1 LEU 567 HA -0.03 0.02 0.29 -0.75 4.35 3.88 2x7gA1 LEU 567 HB2 -0.21 0.15 0.11 -0.04 1.64 1.65 2x7gA1 LEU 567 HB3 -0.20 -0.07 -0.06 -0.04 1.64 1.27 2x7gA1 LEU 567 HG -0.37 0.15 -0.18 -0.04 1.64 1.21 2x7gA1 LEU 567 HD13 -0.83 -0.01 -0.14 -0.04 0.93 -0.08 2x7gA1 LEU 567 HD23 -0.19 -0.02 -0.05 -0.04 0.89 0.59 2x7gA1 ILE 568 H -0.00 0.44 -0.15 -0.55 8.25 7.99 2x7gA1 ILE 568 HA 0.35 0.12 0.54 -0.75 4.18 4.44 2x7gA1 ILE 568 HB 0.06 -0.05 0.05 -0.04 1.89 1.90 2x7gA1 ILE 568 HG12 -0.16 0.17 -0.02 -0.04 1.49 1.44 2x7gA1 ILE 568 HG13 -0.13 -0.08 -0.16 -0.04 1.21 0.81 2x7gA1 ILE 568 HG23 0.13 0.02 -0.04 -0.04 0.93 1.00 2x7gA1 ILE 568 HD13 -0.65 -0.03 -0.09 -0.04 0.88 0.07 2x7gA1 GLY 569 H 0.14 0.28 -0.59 -0.55 8.43 7.71 2x7gA1 GLY 569 HA2 0.03 0.10 0.36 -0.51 4.01 4.00 2x7gA1 GLY 569 HA3 -0.38 -0.03 0.57 -0.51 4.01 3.66 2x7gA1 ALA 570 H -0.01 0.70 0.12 -0.55 8.40 8.66 2x7gA1 ALA 570 HA -0.05 0.19 0.78 -0.75 4.34 4.50 2x7gA1 ALA 570 HB3 -0.05 -0.02 0.02 -0.04 1.41 1.32 2x7gA1 GLY 571 H 0.04 0.01 -0.33 -0.55 8.43 7.60 2x7gA1 GLY 571 HA2 0.07 -0.01 0.30 -0.51 4.01 3.86 2x7gA1 GLY 571 HA3 0.01 0.14 0.43 -0.51 4.01 4.08 2x7gA1 TYR 572 H -0.20 0.27 0.18 -0.55 8.29 7.99 2x7gA1 TYR 572 HA 0.03 0.15 0.73 -0.75 4.56 4.71 2x7gA1 TYR 572 HB2 -0.02 -0.08 0.08 -0.04 3.06 3.01 2x7gA1 TYR 572 HB3 -0.01 0.00 -0.27 -0.04 2.98 2.66 2x7gA1 TYR 572 HD2 -0.03 0.00 -0.23 -0.04 7.15 6.85 2x7gA1 TYR 572 HE2 -0.21 0.01 -0.04 -0.04 6.85 6.57 2x7gA1 SER 573 H 0.17 0.07 0.11 -0.55 8.46 8.27 2x7gA1 SER 573 HA 0.10 0.21 0.49 -0.75 4.49 4.53 2x7gA1 SER 573 HB2 -0.01 0.12 -0.22 -0.04 3.95 3.80 2x7gA1 SER 573 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.95 2x7gA1 THR 574 H -0.07 0.24 0.12 -0.55 8.28 8.02 2x7gA1 THR 574 HA -0.23 0.00 0.34 -0.75 4.39 3.74 2x7gA1 THR 574 HB -1.27 -0.02 0.11 -0.04 4.32 3.09 2x7gA1 THR 574 HG23 -0.23 0.04 0.01 -0.04 1.22 1.00 2x7gA1 PRO 575 HA 0.04 0.15 0.45 -0.51 4.44 4.58 2x7gA1 PRO 575 HB2 0.04 -0.06 -0.02 -0.04 2.28 2.20 2x7gA1 PRO 575 HB3 0.04 0.20 0.08 -0.04 2.02 2.30 2x7gA1 PRO 575 HG2 0.01 0.07 -0.10 -0.04 2.03 1.96 2x7gA1 PRO 575 HG3 -0.00 0.14 -0.05 -0.04 2.03 2.07 2x7gA1 PRO 575 HD2 0.01 -0.05 -0.19 -0.04 3.68 3.41 2x7gA1 PRO 575 HD3 -0.05 0.06 0.03 -0.04 3.65 3.65 2x7gA1 ALA 576 H 0.07 0.39 -0.23 -0.55 8.40 8.09 2x7gA1 ALA 576 HA 0.06 0.06 0.52 -0.75 4.34 4.23 2x7gA1 ALA 576 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2x7gA1 ASP 577 H 0.10 0.37 -0.18 -0.55 8.40 8.14 2x7gA1 ASP 577 HA 0.13 -0.02 0.43 -0.75 4.63 4.42 2x7gA1 ASP 577 HB2 0.34 0.25 0.15 -0.04 2.71 3.40 2x7gA1 ASP 577 HB3 0.20 0.03 0.04 -0.04 2.70 2.93 2x7gA1 ILE 578 H 0.16 0.27 -0.34 -0.55 8.25 7.79 2x7gA1 ILE 578 HA 0.11 0.02 0.47 -0.75 4.18 4.04 2x7gA1 ILE 578 HB 0.12 0.17 0.19 -0.04 1.89 2.33 2x7gA1 ILE 578 HG12 0.17 -0.02 0.05 -0.04 1.49 1.64 2x7gA1 ILE 578 HG13 0.10 0.22 0.03 -0.04 1.21 1.52 2x7gA1 ILE 578 HG23 0.02 0.08 -0.01 -0.04 0.93 0.98 2x7gA1 ILE 578 HD13 0.15 -0.04 -0.11 -0.04 0.88 0.84 2x7gA1 TRP 579 H 0.31 0.32 -0.01 -0.55 7.97 8.04 2x7gA1 TRP 579 HA 0.02 0.27 0.53 -0.75 4.62 4.68 2x7gA1 TRP 579 HB2 0.02 0.08 0.18 -0.04 3.23 3.47 2x7gA1 TRP 579 HB3 0.04 0.01 0.23 -0.04 3.23 3.47 2x7gA1 TRP 579 HD1 0.10 0.15 -0.50 -0.04 7.22 6.93 2x7gA1 TRP 579 HE1 0.07 0.13 -0.30 -0.04 10.20 10.06 2x7gA1 TRP 579 HE3 -0.00 0.16 -0.01 -0.04 7.59 7.70 2x7gA1 TRP 579 HZ2 -0.39 0.04 -0.04 -0.04 7.44 7.01 2x7gA1 TRP 579 HZ3 -0.01 0.19 -0.17 -0.04 7.13 7.10 2x7gA1 TRP 579 HH2 -0.08 0.02 -0.01 -0.04 7.19 7.08 2x7gA1 SER 580 H 0.36 0.41 -0.07 -0.55 8.46 8.62 2x7gA1 SER 580 HA 0.41 0.06 0.43 -0.75 4.49 4.63 2x7gA1 SER 580 HB2 0.16 -0.00 0.14 -0.04 3.95 4.20 2x7gA1 SER 580 HB3 0.17 0.13 0.08 -0.04 3.93 4.27 2x7gA1 THR 581 H 0.12 0.41 -0.40 -0.55 8.28 7.87 2x7gA1 THR 581 HA 0.08 -0.06 0.34 -0.75 4.39 4.00 2x7gA1 THR 581 HB 0.07 0.16 0.14 -0.04 4.32 4.65 2x7gA1 THR 581 HG23 0.10 -0.02 -0.07 -0.04 1.22 1.19 2x7gA1 ALA 582 H -0.02 0.62 -0.10 -0.55 8.40 8.36 2x7gA1 ALA 582 HA -0.07 -0.00 0.47 -0.75 4.34 3.99 2x7gA1 ALA 582 HB3 -0.28 0.05 0.06 -0.04 1.41 1.19 2x7gA1 CYS 583 H -0.06 0.60 -0.08 -0.55 8.50 8.41 2x7gA1 CYS 583 HA -0.11 -0.00 0.50 -0.75 4.58 4.21 2x7gA1 CYS 583 HB2 0.30 0.15 0.17 -0.04 2.97 3.55 2x7gA1 CYS 583 HB3 0.11 -0.12 0.01 -0.04 2.97 2.93 2x7gA1 MET 584 H 0.19 0.59 -0.22 -0.55 8.47 8.48 2x7gA1 MET 584 HA 0.29 -0.02 0.46 -0.75 4.52 4.50 2x7gA1 MET 584 HB2 0.11 -0.07 -0.02 -0.04 2.15 2.12 2x7gA1 MET 584 HB3 0.11 0.13 0.07 -0.04 2.03 2.30 2x7gA1 MET 584 HG2 0.10 0.07 -0.35 -0.04 2.63 2.41 2x7gA1 MET 584 HG3 0.09 -0.09 -0.04 -0.04 2.56 2.48 2x7gA1 MET 584 HE3 0.04 0.03 -0.14 -0.04 2.10 1.99 2x7gA1 ALA 585 H 0.14 0.62 -0.14 -0.55 8.40 8.48 2x7gA1 ALA 585 HA 0.21 -0.01 0.37 -0.75 4.34 4.15 2x7gA1 ALA 585 HB3 0.26 0.03 0.07 -0.04 1.41 1.73 2x7gA1 PHE 586 H 0.19 0.49 -0.22 -0.55 8.34 8.25 2x7gA1 PHE 586 HA 0.17 0.04 0.40 -0.75 4.62 4.47 2x7gA1 PHE 586 HB2 -0.25 0.03 0.09 -0.04 3.15 2.97 2x7gA1 PHE 586 HB3 -0.13 0.09 0.13 -0.04 3.06 3.11 2x7gA1 PHE 586 HD2 -0.25 0.03 -0.18 -0.04 7.28 6.84 2x7gA1 PHE 586 HE2 -0.24 0.04 -0.21 -0.04 7.38 6.93 2x7gA1 PHE 586 HZ -0.12 0.00 -0.11 -0.04 7.32 7.05 2x7gA1 GLU 587 H 0.23 0.38 -0.18 -0.55 8.60 8.48 2x7gA1 GLU 587 HA -0.00 0.23 0.37 -0.75 4.29 4.14 2x7gA1 GLU 587 HB2 0.15 -0.00 -0.01 -0.04 2.09 2.18 2x7gA1 GLU 587 HB3 0.17 0.05 0.09 -0.04 1.99 2.26 2x7gA1 GLU 587 HG2 0.05 -0.03 -0.41 -0.04 2.34 1.91 2x7gA1 GLU 587 HG3 -0.04 0.03 -0.48 -0.04 2.34 1.81 2x7gA1 LEU 588 H 0.11 0.58 -0.25 -0.55 8.37 8.25 2x7gA1 LEU 588 HA 0.04 -0.01 0.39 -0.75 4.35 4.02 2x7gA1 LEU 588 HB2 0.11 0.13 0.09 -0.04 1.64 1.93 2x7gA1 LEU 588 HB3 0.05 -0.06 -0.02 -0.04 1.64 1.57 2x7gA1 LEU 588 HG 0.09 0.12 -0.03 -0.04 1.64 1.78 2x7gA1 LEU 588 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.84 2x7gA1 LEU 588 HD23 0.06 -0.03 -0.07 -0.04 0.89 0.81 2x7gA1 ALA 589 H 0.03 0.32 -0.44 -0.55 8.40 7.76 2x7gA1 ALA 589 HA -0.01 0.11 0.53 -0.75 4.34 4.22 2x7gA1 ALA 589 HB3 0.09 -0.01 0.08 -0.04 1.41 1.53 2x7gA1 THR 590 H -0.21 0.12 -0.16 -0.55 8.28 7.48 2x7gA1 THR 590 HA -0.23 0.30 0.92 -0.75 4.39 4.62 2x7gA1 THR 590 HB -1.20 -0.01 0.01 -0.04 4.32 3.08 2x7gA1 THR 590 HG23 -1.13 -0.01 -0.13 -0.04 1.22 -0.09 2x7gA1 GLY 591 H -0.09 0.36 -0.08 -0.55 8.43 8.07 2x7gA1 GLY 591 HA2 0.04 -0.10 0.18 -0.51 4.01 3.61 2x7gA1 GLY 591 HA3 0.07 0.40 0.20 -0.51 4.01 4.17 2x7gA1 ASP 592 H -0.09 0.08 -0.35 -0.55 8.40 7.49 2x7gA1 ASP 592 HA -0.01 0.12 0.73 -0.75 4.63 4.72 2x7gA1 ASP 592 HB2 0.17 -0.02 -0.13 -0.04 2.71 2.68 2x7gA1 ASP 592 HB3 0.18 0.07 -0.10 -0.04 2.70 2.81 2x7gA1 TYR 593 H 0.00 0.11 0.07 -0.55 8.29 7.93 2x7gA1 TYR 593 HA 0.03 0.01 0.52 -0.75 4.56 4.36 2x7gA1 TYR 593 HB2 -0.04 0.01 -0.08 -0.04 3.06 2.90 2x7gA1 TYR 593 HB3 -0.12 0.09 -0.07 -0.04 2.98 2.84 2x7gA1 TYR 593 HD2 -0.12 0.02 0.01 -0.04 7.15 7.01 2x7gA1 TYR 593 HE2 0.10 -0.04 -0.01 -0.04 6.85 6.87 2x7gA1 LEU 594 H -0.01 0.12 0.17 -0.55 8.37 8.10 2x7gA1 LEU 594 HA -0.63 0.13 0.53 -0.75 4.35 3.63 2x7gA1 LEU 594 HB2 -0.63 0.02 0.14 -0.04 1.64 1.13 2x7gA1 LEU 594 HB3 -0.57 -0.02 0.15 -0.04 1.64 1.15 2x7gA1 LEU 594 HG -1.86 0.01 -0.17 -0.04 1.64 -0.43 2x7gA1 LEU 594 HD13 -1.69 0.00 0.02 -0.04 0.93 -0.77 2x7gA1 LEU 594 HD23 -0.71 -0.00 -0.07 -0.04 0.89 0.07 2x7gA1 PHE 595 H -0.12 0.10 0.00 -0.55 8.34 7.77 2x7gA1 PHE 595 HA -0.19 0.19 0.83 -0.75 4.62 4.70 2x7gA1 PHE 595 HB2 -0.10 0.14 0.13 -0.04 3.15 3.28 2x7gA1 PHE 595 HB3 -0.30 -0.04 -0.03 -0.04 3.06 2.65 2x7gA1 PHE 595 HD2 0.06 0.04 -0.05 -0.04 7.28 7.29 2x7gA1 PHE 595 HE2 -0.16 0.05 -0.16 -0.04 7.38 7.07 2x7gA1 PHE 595 HZ -0.14 0.01 -0.06 -0.04 7.32 7.10 2x7gA1 GLU 596 H -0.22 0.16 -0.09 -0.55 8.60 7.91 2x7gA1 GLU 596 HA -0.37 0.12 0.80 -0.75 4.29 4.09 2x7gA1 GLU 596 HB2 -0.08 0.01 -0.37 -0.04 2.09 1.61 2x7gA1 GLU 596 HB3 -0.10 0.02 0.05 -0.04 1.99 1.92 2x7gA1 GLU 596 HG2 -0.22 0.03 -0.02 -0.04 2.34 2.08 2x7gA1 GLU 596 HG3 -0.26 -0.03 0.01 -0.04 2.34 2.01 2x7gA1 PRO 597 HA -0.17 0.09 0.34 -0.51 4.44 4.19 2x7gA1 PRO 597 HB2 -0.09 0.05 -0.04 -0.04 2.28 2.17 2x7gA1 PRO 597 HB3 -0.12 -0.00 -0.08 -0.04 2.02 1.78 2x7gA1 PRO 597 HG2 -0.28 -0.02 -0.08 -0.04 2.03 1.61 2x7gA1 PRO 597 HG3 -0.49 0.06 -0.07 -0.04 2.03 1.49 2x7gA1 PRO 597 HD2 -0.45 0.13 -0.08 -0.04 3.68 3.24 2x7gA1 PRO 597 HD3 -0.60 0.09 -0.14 -0.04 3.65 2.96 2x7gA1 HIS 598 H 0.11 0.22 0.18 -0.55 8.41 8.37 2x7gA1 HIS 598 HA 0.01 0.11 0.70 -0.75 4.63 4.69 2x7gA1 HIS 598 HB2 0.10 -0.02 -0.05 -0.04 3.26 3.26 2x7gA1 HIS 598 HB3 0.04 0.05 0.06 -0.04 3.20 3.30 2x7gA1 HIS 598 HD2 -0.01 -0.06 0.01 -0.04 6.97 6.86 2x7gA1 HIS 598 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.66 2x7gA1 SER 599 H 0.09 0.15 0.12 -0.55 8.46 8.28 2x7gA1 SER 599 HA 0.04 -0.02 0.40 -0.75 4.49 4.16 2x7gA1 SER 599 HB2 -0.08 0.13 -0.07 -0.04 3.95 3.88 2x7gA1 SER 599 HB3 -0.04 -0.07 0.14 -0.04 3.93 3.91 2x7gA1 GLY 600 H -0.70 0.57 0.19 -0.55 8.43 7.95 2x7gA1 GLY 600 HA2 -0.48 0.20 0.80 -0.51 4.01 4.02 2x7gA1 GLY 600 HA3 -2.03 -0.08 0.35 -0.51 4.01 1.74 2x7gA1 GLU 601 H -0.26 0.15 0.15 -0.55 8.60 8.09 2x7gA1 GLU 601 HA -0.14 0.11 0.49 -0.75 4.29 4.00 2x7gA1 GLU 601 HB2 -0.08 0.02 0.14 -0.04 2.09 2.12 2x7gA1 GLU 601 HB3 -0.09 -0.05 0.15 -0.04 1.99 1.96 2x7gA1 GLU 601 HG2 -0.04 0.00 -0.01 -0.04 2.34 2.25 2x7gA1 GLU 601 HG3 -0.06 0.03 -0.23 -0.04 2.34 2.04 2x7gA1 ASP 602 H -0.23 -0.05 -0.12 -0.55 8.40 7.45 2x7gA1 ASP 602 HA -0.13 0.24 0.76 -0.75 4.63 4.75 2x7gA1 ASP 602 HB2 -0.01 -0.04 -0.01 -0.04 2.71 2.61 2x7gA1 ASP 602 HB3 0.06 0.01 -0.01 -0.04 2.70 2.71 2x7gA1 TYR 603 H -0.51 -0.07 -0.11 -0.55 8.29 7.05 2x7gA1 TYR 603 HA -0.15 0.24 0.92 -0.75 4.56 4.82 2x7gA1 TYR 603 HB2 -0.01 -0.01 0.05 -0.04 3.06 3.05 2x7gA1 TYR 603 HB3 0.01 0.04 -0.13 -0.04 2.98 2.85 2x7gA1 TYR 603 HD2 -0.00 0.14 -0.14 -0.04 7.15 7.11 2x7gA1 TYR 603 HE2 0.03 0.17 -0.11 -0.04 6.85 6.90 2x7gA1 SER 604 H 0.12 0.12 0.16 -0.55 8.46 8.31 2x7gA1 SER 604 HA 0.01 0.27 0.86 -0.75 4.49 4.87 2x7gA1 SER 604 HB2 0.04 -0.03 0.19 -0.04 3.95 4.10 2x7gA1 SER 604 HB3 0.05 0.17 0.10 -0.04 3.93 4.21 2x7gA1 ARG 605 H 0.03 0.21 0.12 -0.55 8.46 8.26 2x7gA1 ARG 605 HA 0.08 0.26 0.15 -0.75 4.34 4.07 2x7gA1 ARG 605 HB2 0.00 0.01 -0.00 -0.04 1.90 1.88 2x7gA1 ARG 605 HB3 -0.01 0.02 -0.03 -0.04 1.80 1.75 2x7gA1 ARG 605 HG2 -0.06 0.00 -0.24 -0.04 1.67 1.33 2x7gA1 ARG 605 HG3 -0.05 -0.03 -0.46 -0.04 1.67 1.09 2x7gA1 ARG 605 HD2 -0.06 -0.01 -0.10 -0.04 3.22 3.01 2x7gA1 ARG 605 HD3 -0.11 0.18 -0.12 -0.04 3.22 3.12 2x7gA1 ASP 606 H -0.02 0.09 -0.10 -0.55 8.40 7.82 2x7gA1 ASP 606 HA -0.11 0.14 0.35 -0.75 4.63 4.26 2x7gA1 ASP 606 HB2 -0.08 -0.08 0.07 -0.04 2.71 2.58 2x7gA1 ASP 606 HB3 -0.59 0.11 -0.05 -0.04 2.70 2.13 2x7gA1 GLU 607 H -0.13 0.01 -0.33 -0.55 8.60 7.60 2x7gA1 GLU 607 HA -0.44 0.10 0.35 -0.75 4.29 3.54 2x7gA1 GLU 607 HB2 0.06 -0.12 0.14 -0.04 2.09 2.13 2x7gA1 GLU 607 HB3 -0.02 0.03 -0.04 -0.04 1.99 1.93 2x7gA1 GLU 607 HG2 -0.10 0.04 0.09 -0.04 2.34 2.32 2x7gA1 GLU 607 HG3 0.06 0.01 0.02 -0.04 2.34 2.39 2x7gA1 ASP 608 H 0.03 0.52 -0.17 -0.55 8.40 8.23 2x7gA1 ASP 608 HA -0.17 0.01 0.39 -0.75 4.63 4.11 2x7gA1 ASP 608 HB2 0.15 0.14 0.16 -0.04 2.71 3.11 2x7gA1 ASP 608 HB3 0.10 0.02 0.17 -0.04 2.70 2.94 2x7gA1 HIS 609 H 0.03 0.48 -0.35 -0.55 8.41 8.03 2x7gA1 HIS 609 HA -0.00 -0.02 0.28 -0.75 4.63 4.13 2x7gA1 HIS 609 HB2 -0.11 0.07 0.10 -0.04 3.26 3.28 2x7gA1 HIS 609 HB3 -0.18 0.09 0.14 -0.04 3.20 3.22 2x7gA1 HIS 609 HD2 -0.34 -0.09 -0.00 -0.04 6.97 6.49 2x7gA1 HIS 609 HE1 -0.05 0.27 0.05 -0.04 7.75 7.97 2x7gA1 ILE 610 H -0.14 0.56 -0.08 -0.55 8.25 8.03 2x7gA1 ILE 610 HA -0.10 0.02 0.32 -0.75 4.18 3.66 2x7gA1 ILE 610 HB -0.26 0.06 0.11 -0.04 1.89 1.77 2x7gA1 ILE 610 HG12 -0.19 -0.03 -0.03 -0.04 1.49 1.20 2x7gA1 ILE 610 HG13 -0.34 0.10 0.02 -0.04 1.21 0.95 2x7gA1 ILE 610 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.86 2x7gA1 ILE 610 HD13 -0.55 -0.02 -0.14 -0.04 0.88 0.13 2x7gA1 ALA 611 H -0.09 0.52 -0.26 -0.55 8.40 8.03 2x7gA1 ALA 611 HA -0.05 0.01 0.50 -0.75 4.34 4.05 2x7gA1 ALA 611 HB3 -0.19 0.03 0.11 -0.04 1.41 1.32 2x7gA1 HIS 612 H 0.09 0.56 -0.07 -0.55 8.41 8.44 2x7gA1 HIS 612 HA 0.11 0.02 0.40 -0.75 4.63 4.40 2x7gA1 HIS 612 HB2 0.15 0.09 0.12 -0.04 3.26 3.58 2x7gA1 HIS 612 HB3 0.27 0.02 0.05 -0.04 3.20 3.50 2x7gA1 HIS 612 HD2 0.00 0.08 -0.11 -0.04 6.97 6.90 2x7gA1 HIS 612 HE1 0.08 0.01 -0.03 -0.04 7.75 7.77 2x7gA1 ILE 613 H 0.08 0.36 -0.37 -0.55 8.25 7.78 2x7gA1 ILE 613 HA 0.21 0.06 0.37 -0.75 4.18 4.07 2x7gA1 ILE 613 HB -0.00 0.10 0.15 -0.04 1.89 2.09 2x7gA1 ILE 613 HG12 -0.38 -0.01 -0.01 -0.04 1.49 1.04 2x7gA1 ILE 613 HG13 -0.39 0.10 -0.01 -0.04 1.21 0.86 2x7gA1 ILE 613 HG23 0.18 -0.01 -0.14 -0.04 0.93 0.92 2x7gA1 ILE 613 HD13 -0.30 -0.02 -0.09 -0.04 0.88 0.42 2x7gA1 ILE 614 H 0.07 0.44 -0.16 -0.55 8.25 8.05 2x7gA1 ILE 614 HA 0.08 0.28 0.35 -0.75 4.18 4.14 2x7gA1 ILE 614 HB 0.04 0.12 0.15 -0.04 1.89 2.16 2x7gA1 ILE 614 HG12 0.09 -0.02 0.00 -0.04 1.49 1.52 2x7gA1 ILE 614 HG13 0.08 0.13 0.09 -0.04 1.21 1.47 2x7gA1 ILE 614 HG23 0.05 -0.03 -0.28 -0.04 0.93 0.63 2x7gA1 ILE 614 HD13 0.13 -0.03 -0.03 -0.04 0.88 0.90 2x7gA1 GLU 615 H 0.07 0.51 -0.22 -0.55 8.60 8.41 2x7gA1 GLU 615 HA 0.07 -0.05 0.18 -0.75 4.29 3.73 2x7gA1 GLU 615 HB2 0.09 0.08 0.14 -0.04 2.09 2.36 2x7gA1 GLU 615 HB3 0.13 0.06 -0.03 -0.04 1.99 2.11 2x7gA1 GLU 615 HG2 0.03 -0.14 -0.23 -0.04 2.34 1.95 2x7gA1 GLU 615 HG3 -0.02 0.10 -0.02 -0.04 2.34 2.36 2x7gA1 LEU 616 H 0.14 0.34 -0.47 -0.55 8.37 7.83 2x7gA1 LEU 616 HA 0.03 0.23 0.52 -0.75 4.35 4.38 2x7gA1 LEU 616 HB2 0.08 0.07 0.10 -0.04 1.64 1.84 2x7gA1 LEU 616 HB3 0.15 0.10 0.11 -0.04 1.64 1.96 2x7gA1 LEU 616 HG -0.12 -0.12 -0.08 -0.04 1.64 1.28 2x7gA1 LEU 616 HD13 -0.29 0.03 0.02 -0.04 0.93 0.64 2x7gA1 LEU 616 HD23 -0.30 -0.00 -0.05 -0.04 0.89 0.50 2x7gA1 LEU 617 H 0.08 0.42 -0.02 -0.55 8.37 8.31 2x7gA1 LEU 617 HA 0.00 0.06 0.75 -0.75 4.35 4.41 2x7gA1 LEU 617 HB2 0.11 0.17 0.06 -0.04 1.64 1.93 2x7gA1 LEU 617 HB3 0.05 -0.07 0.08 -0.04 1.64 1.66 2x7gA1 LEU 617 HG 0.07 -0.05 -0.10 -0.04 1.64 1.53 2x7gA1 LEU 617 HD13 0.05 0.02 0.01 -0.04 0.93 0.97 2x7gA1 LEU 617 HD23 -0.10 -0.00 -0.08 -0.04 0.89 0.67 2x7gA1 GLY 618 H 0.06 0.42 0.04 -0.55 8.43 8.41 2x7gA1 GLY 618 HA2 0.04 -0.03 0.29 -0.51 4.01 3.80 2x7gA1 GLY 618 HA3 0.03 0.13 0.73 -0.51 4.01 4.39 2x7gA1 SER 619 H 0.03 0.04 0.11 -0.55 8.46 8.09 2x7gA1 SER 619 HA 0.04 0.01 0.47 -0.75 4.49 4.26 2x7gA1 SER 619 HB2 0.02 -0.03 0.03 -0.04 3.95 3.93 2x7gA1 SER 619 HB3 0.02 0.07 0.02 -0.04 3.93 4.00 2x7gA1 ILE 620 H 0.04 0.11 0.15 -0.55 8.25 8.00 2x7gA1 ILE 620 HA 0.09 0.16 0.66 -0.75 4.18 4.33 2x7gA1 ILE 620 HB -0.03 -0.02 0.06 -0.04 1.89 1.85 2x7gA1 ILE 620 HG12 0.12 0.07 -0.05 -0.04 1.49 1.59 2x7gA1 ILE 620 HG13 0.09 -0.02 0.03 -0.04 1.21 1.27 2x7gA1 ILE 620 HG23 0.18 0.02 -0.08 -0.04 0.93 1.01 2x7gA1 ILE 620 HD13 0.14 -0.00 -0.02 -0.04 0.88 0.97 2x7gA1 PRO 621 HA 0.04 0.06 0.46 -0.51 4.44 4.48 2x7gA1 PRO 621 HB2 0.10 -0.11 0.05 -0.04 2.28 2.28 2x7gA1 PRO 621 HB3 0.04 0.05 0.09 -0.04 2.02 2.16 2x7gA1 PRO 621 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.03 2x7gA1 PRO 621 HG3 0.01 0.11 0.07 -0.04 2.03 2.19 2x7gA1 PRO 621 HD2 0.11 0.03 0.18 -0.04 3.68 3.96 2x7gA1 PRO 621 HD3 0.05 0.35 0.20 -0.04 3.65 4.21 2x7gA1 ARG 622 H 0.04 0.13 0.18 -0.55 8.46 8.27 2x7gA1 ARG 622 HA -0.11 0.17 0.10 -0.75 4.34 3.76 2x7gA1 ARG 622 HB2 -0.03 0.06 0.13 -0.04 1.90 2.03 2x7gA1 ARG 622 HB3 0.02 -0.05 0.10 -0.04 1.80 1.82 2x7gA1 ARG 622 HG2 -0.15 -0.01 -0.21 -0.04 1.67 1.26 2x7gA1 ARG 622 HG3 -0.13 0.03 -0.01 -0.04 1.67 1.51 2x7gA1 ARG 622 HD2 -0.08 0.06 -0.15 -0.04 3.22 3.01 2x7gA1 ARG 622 HD3 -0.05 0.06 0.01 -0.04 3.22 3.20 2x7gA1 HIS 623 H 0.19 0.07 -0.02 -0.55 8.41 8.10 2x7gA1 HIS 623 HA -0.03 0.16 0.42 -0.75 4.63 4.43 2x7gA1 HIS 623 HB2 0.02 -0.05 0.08 -0.04 3.26 3.27 2x7gA1 HIS 623 HB3 0.01 0.06 -0.01 -0.04 3.20 3.22 2x7gA1 HIS 623 HD2 -0.01 0.03 -0.01 -0.04 6.97 6.94 2x7gA1 HIS 623 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 2x7gA1 PHE 624 H 0.21 0.04 -0.29 -0.55 8.34 7.75 2x7gA1 PHE 624 HA -0.00 0.11 0.40 -0.75 4.62 4.37 2x7gA1 PHE 624 HB2 -0.00 -0.04 0.03 -0.04 3.15 3.09 2x7gA1 PHE 624 HB3 -0.02 0.09 0.02 -0.04 3.06 3.11 2x7gA1 PHE 624 HD2 -0.02 0.03 -0.08 -0.04 7.28 7.16 2x7gA1 PHE 624 HE2 -0.03 0.01 -0.09 -0.04 7.38 7.23 2x7gA1 PHE 624 HZ -0.07 -0.08 -0.07 -0.04 7.32 7.06 2x7gA1 ALA 625 H -0.04 0.46 -0.16 -0.55 8.40 8.11 2x7gA1 ALA 625 HA -0.46 -0.00 0.29 -0.75 4.34 3.42 2x7gA1 ALA 625 HB3 -0.51 0.02 -0.05 -0.04 1.41 0.82 2x7gA1 LEU 626 H -0.18 0.26 -0.63 -0.55 8.37 7.27 2x7gA1 LEU 626 HA -0.10 0.09 0.64 -0.75 4.35 4.23 2x7gA1 LEU 626 HB2 -0.15 0.10 0.09 -0.04 1.64 1.64 2x7gA1 LEU 626 HB3 -0.10 -0.05 0.06 -0.04 1.64 1.51 2x7gA1 LEU 626 HG -0.26 -0.02 -0.14 -0.04 1.64 1.18 2x7gA1 LEU 626 HD13 -0.14 -0.03 -0.10 -0.04 0.93 0.62 2x7gA1 LEU 626 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.65 2x7gA1 SER 627 H -0.19 0.40 -0.41 -0.55 8.46 7.72 2x7gA1 SER 627 HA -0.05 0.04 0.16 -0.75 4.49 3.89 2x7gA1 SER 627 HB2 -0.00 -0.08 0.15 -0.04 3.95 3.97 2x7gA1 SER 627 HB3 -0.00 0.09 0.17 -0.04 3.93 4.15 2x7gA1 GLY 628 H -0.10 0.12 -0.53 -0.55 8.43 7.36 2x7gA1 GLY 628 HA2 -0.11 0.21 0.38 -0.51 4.01 3.98 2x7gA1 GLY 628 HA3 -0.11 0.03 -0.10 -0.51 4.01 3.32 2x7gA1 LYS 629 H -0.23 0.61 0.31 -0.55 8.42 8.56 2x7gA1 LYS 629 HA -0.16 0.09 0.56 -0.75 4.32 4.06 2x7gA1 LYS 629 HB2 -0.27 -0.05 0.20 -0.04 1.87 1.71 2x7gA1 LYS 629 HB3 -0.19 0.01 0.18 -0.04 1.79 1.75 2x7gA1 LYS 629 HG2 -0.38 0.29 0.30 -0.04 1.46 1.63 2x7gA1 LYS 629 HG3 -1.12 -0.03 0.00 -0.04 1.46 0.27 2x7gA1 LYS 629 HD2 -0.21 -0.03 0.05 -0.04 1.69 1.46 2x7gA1 LYS 629 HD3 -0.16 0.01 0.07 -0.04 1.68 1.56 2x7gA1 LYS 629 HE2 -0.26 -0.01 0.00 -0.04 2.99 2.68 2x7gA1 LYS 629 HE3 -0.05 -0.04 0.01 -0.04 2.99 2.87 2x7gA1 TYR 630 H -0.18 0.69 -0.14 -0.55 8.29 8.11 2x7gA1 TYR 630 HA -0.17 0.16 0.92 -0.75 4.56 4.72 2x7gA1 TYR 630 HB2 0.05 0.08 -0.08 -0.04 3.06 3.07 2x7gA1 TYR 630 HB3 -0.22 -0.10 0.12 -0.04 2.98 2.74 2x7gA1 TYR 630 HD2 -0.01 0.08 -0.24 -0.04 7.15 6.93 2x7gA1 TYR 630 HE2 0.01 0.01 -0.04 -0.04 6.85 6.80 2x7gA1 SER 631 H -0.03 0.46 -0.18 -0.55 8.46 8.16 2x7gA1 SER 631 HA 0.21 -0.01 0.25 -0.75 4.49 4.19 2x7gA1 SER 631 HB2 -0.01 0.25 0.11 -0.04 3.95 4.26 2x7gA1 SER 631 HB3 0.11 -0.01 0.06 -0.04 3.93 4.04 2x7gA1 ARG 632 H -0.06 0.16 -0.27 -0.55 8.46 7.74 2x7gA1 ARG 632 HA 0.00 0.25 0.44 -0.75 4.34 4.27 2x7gA1 ARG 632 HB2 -0.03 0.02 0.05 -0.04 1.90 1.89 2x7gA1 ARG 632 HB3 -0.05 0.00 -0.03 -0.04 1.80 1.68 2x7gA1 ARG 632 HG2 -0.03 0.01 0.10 -0.04 1.67 1.71 2x7gA1 ARG 632 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 2x7gA1 ARG 632 HD2 -0.03 0.01 0.00 -0.04 3.22 3.17 2x7gA1 ARG 632 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13 2x7gA1 GLU 633 H -0.32 0.38 -0.30 -0.55 8.60 7.82 2x7gA1 GLU 633 HA -0.16 0.07 0.58 -0.75 4.29 4.02 2x7gA1 GLU 633 HB2 -1.24 0.10 0.10 -0.04 2.09 1.01 2x7gA1 GLU 633 HB3 -0.34 -0.10 0.08 -0.04 1.99 1.59 2x7gA1 GLU 633 HG2 -0.14 -0.02 0.03 -0.04 2.34 2.16 2x7gA1 GLU 633 HG3 -0.22 0.04 0.07 -0.04 2.34 2.19 2x7gA1 PHE 634 H -0.39 0.31 -0.20 -0.55 8.34 7.51 2x7gA1 PHE 634 HA -0.19 0.03 0.62 -0.75 4.62 4.33 2x7gA1 PHE 634 HB2 -0.83 0.13 0.02 -0.04 3.15 2.44 2x7gA1 PHE 634 HB3 -0.62 -0.11 -0.00 -0.04 3.06 2.28 2x7gA1 PHE 634 HD2 -0.08 0.03 -0.17 -0.04 7.28 7.02 2x7gA1 PHE 634 HE2 -0.02 0.06 -0.06 -0.04 7.38 7.32 2x7gA1 PHE 634 HZ -0.11 -0.01 -0.02 -0.04 7.32 7.15 2x7gA1 PHE 635 H -0.01 0.60 0.19 -0.55 8.34 8.58 2x7gA1 PHE 635 HA 0.01 0.24 0.80 -0.75 4.62 4.91 2x7gA1 PHE 635 HB2 -0.01 0.05 -0.12 -0.04 3.15 3.03 2x7gA1 PHE 635 HB3 -0.01 -0.08 -0.21 -0.04 3.06 2.71 2x7gA1 PHE 635 HD2 0.02 0.08 -0.22 -0.04 7.28 7.12 2x7gA1 PHE 635 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.32 2x7gA1 PHE 635 HZ -0.01 -0.04 -0.06 -0.04 7.32 7.17 2x7gA1 ASN 636 H 0.11 0.46 0.15 -0.55 8.53 8.70 2x7gA1 ASN 636 HA 0.02 0.25 0.83 -0.75 4.76 5.10 2x7gA1 ASN 636 HB2 -0.00 -0.05 0.17 -0.04 2.88 2.96 2x7gA1 ASN 636 HB3 -0.01 0.11 0.05 -0.04 2.79 2.90 2x7gA1 ASN 636 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 2x7gA1 ASN 636 HD22 -0.01 0.06 -0.00 -0.04 7.74 7.75 2x7gA1 ARG 637 H -0.00 0.19 0.11 -0.55 8.46 8.20 2x7gA1 ARG 637 HA -0.02 0.11 0.43 -0.75 4.34 4.10 2x7gA1 ARG 637 HB2 -0.01 -0.02 0.15 -0.04 1.90 1.98 2x7gA1 ARG 637 HB3 -0.02 0.02 -0.06 -0.04 1.80 1.70 2x7gA1 ARG 637 HG2 -0.03 0.02 -0.01 -0.04 1.67 1.62 2x7gA1 ARG 637 HG3 -0.02 0.03 0.07 -0.04 1.67 1.70 2x7gA1 ARG 637 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.14 2x7gA1 ARG 637 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 2x7gA1 ARG 638 H -0.00 0.01 -0.41 -0.55 8.46 7.50 2x7gA1 ARG 638 HA -0.03 0.17 0.45 -0.75 4.34 4.17 2x7gA1 ARG 638 HB2 0.00 -0.05 0.00 -0.04 1.90 1.82 2x7gA1 ARG 638 HB3 -0.01 0.04 0.09 -0.04 1.80 1.88 2x7gA1 ARG 638 HG2 -0.01 0.05 -0.05 -0.04 1.67 1.62 2x7gA1 ARG 638 HG3 -0.01 -0.08 -0.08 -0.04 1.67 1.46 2x7gA1 ARG 638 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 2x7gA1 ARG 638 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 2x7gA1 GLY 639 H 0.01 0.62 -0.26 -0.55 8.43 8.25 2x7gA1 GLY 639 HA2 -0.13 0.07 0.20 -0.51 4.01 3.64 2x7gA1 GLY 639 HA3 -0.08 0.12 0.65 -0.51 4.01 4.19 2x7gA1 GLU 640 H 0.06 -0.05 -0.14 -0.55 8.60 7.92 2x7gA1 GLU 640 HA 0.10 0.11 0.52 -0.75 4.29 4.26 2x7gA1 GLU 640 HB2 0.03 -0.12 0.03 -0.04 2.09 1.99 2x7gA1 GLU 640 HB3 0.03 0.16 -0.04 -0.04 1.99 2.11 2x7gA1 GLU 640 HG2 0.02 0.05 -0.06 -0.04 2.34 2.32 2x7gA1 GLU 640 HG3 0.02 0.01 -0.23 -0.04 2.34 2.10 2x7gA1 LEU 641 H 0.14 0.13 0.16 -0.55 8.37 8.25 2x7gA1 LEU 641 HA -0.07 0.29 0.69 -0.75 4.35 4.50 2x7gA1 LEU 641 HB2 0.01 0.12 0.15 -0.04 1.64 1.88 2x7gA1 LEU 641 HB3 -0.04 -0.25 0.05 -0.04 1.64 1.35 2x7gA1 LEU 641 HG 0.14 0.01 0.06 -0.04 1.64 1.81 2x7gA1 LEU 641 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2x7gA1 LEU 641 HD23 -0.28 0.00 -0.00 -0.04 0.89 0.57 2x7gA1 ARG 642 H -0.14 0.58 0.29 -0.55 8.46 8.64 2x7gA1 ARG 642 HA -0.14 0.06 0.29 -0.75 4.34 3.80 2x7gA1 ARG 642 HB2 -0.69 -0.02 0.09 -0.04 1.90 1.24 2x7gA1 ARG 642 HB3 -0.60 -0.03 -0.04 -0.04 1.80 1.09 2x7gA1 ARG 642 HG2 -0.12 -0.10 -0.19 -0.04 1.67 1.21 2x7gA1 ARG 642 HG3 -0.14 0.10 -0.45 -0.04 1.67 1.15 2x7gA1 ARG 642 HD2 -0.16 0.13 -0.06 -0.04 3.22 3.09 2x7gA1 ARG 642 HD3 -0.16 -0.10 -0.07 -0.04 3.22 2.85 2x7gA1 HIS 643 H -0.04 -0.06 -0.09 -0.55 8.41 7.68 2x7gA1 HIS 643 HA 0.03 0.25 0.64 -0.75 4.63 4.80 2x7gA1 HIS 643 HB2 0.06 -0.10 0.03 -0.04 3.26 3.22 2x7gA1 HIS 643 HB3 0.10 -0.02 -0.11 -0.04 3.20 3.12 2x7gA1 HIS 643 HD2 0.03 0.00 -0.07 -0.04 6.97 6.89 2x7gA1 HIS 643 HE1 0.03 0.07 0.05 -0.04 7.75 7.85 2x7gA1 ILE 644 H 0.03 0.02 -0.04 -0.55 8.25 7.71 2x7gA1 ILE 644 HA -0.00 0.16 0.94 -0.75 4.18 4.52 2x7gA1 ILE 644 HB -0.09 -0.00 0.12 -0.04 1.89 1.88 2x7gA1 ILE 644 HG12 -0.30 0.05 -0.09 -0.04 1.49 1.11 2x7gA1 ILE 644 HG13 -0.07 -0.14 -0.17 -0.04 1.21 0.80 2x7gA1 ILE 644 HG23 -0.13 0.01 -0.11 -0.04 0.93 0.66 2x7gA1 ILE 644 HD13 -0.41 0.02 -0.13 -0.04 0.88 0.32 2x7gA1 THR 645 H 0.00 0.17 0.03 -0.55 8.28 7.93 2x7gA1 THR 645 HA -0.00 0.24 0.77 -0.75 4.39 4.64 2x7gA1 THR 645 HB 0.01 -0.01 0.08 -0.04 4.32 4.35 2x7gA1 THR 645 HG23 0.01 0.02 -0.33 -0.04 1.22 0.88 2x7gA1 LYS 646 H -0.02 0.08 -0.05 -0.55 8.42 7.87 2x7gA1 LYS 646 HA -0.01 0.19 0.81 -0.75 4.32 4.56 2x7gA1 LEU 647 H -0.01 0.27 0.07 -0.55 8.37 8.15 2x7gA1 LEU 647 HA -0.04 0.14 0.80 -0.75 4.35 4.49 2x7gA1 LEU 647 HB2 -0.00 -0.00 -0.03 -0.04 1.64 1.57 2x7gA1 LEU 647 HB3 -0.01 0.03 -0.12 -0.04 1.64 1.50 2x7gA1 LEU 647 HG -0.02 -0.07 -0.53 -0.04 1.64 0.98 2x7gA1 LEU 647 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 2x7gA1 LEU 647 HD23 -0.07 0.06 -0.06 -0.04 0.89 0.78 2x7gA1 LYS 648 H -0.01 0.17 0.00 -0.55 8.42 8.03 2x7gA1 LYS 648 HA 0.00 0.22 0.91 -0.75 4.32 4.69 2x7gA1 LYS 648 HB2 -0.03 -0.06 -0.15 -0.04 1.87 1.59 2x7gA1 LYS 648 HB3 -0.02 -0.00 0.11 -0.04 1.79 1.84 2x7gA1 LYS 648 HG2 -0.05 0.14 -0.11 -0.04 1.46 1.40 2x7gA1 LYS 648 HG3 -0.04 -0.01 -0.02 -0.04 1.46 1.35 2x7gA1 LYS 648 HD2 -0.07 -0.04 -0.05 -0.04 1.69 1.49 2x7gA1 LYS 648 HD3 -0.12 -0.00 -0.04 -0.04 1.68 1.48 2x7gA1 LYS 648 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.82 2x7gA1 LYS 648 HE3 -0.13 -0.03 -0.03 -0.04 2.99 2.76 2x7gA1 PRO 649 HA 0.10 0.20 0.40 -0.51 4.44 4.64 2x7gA1 PRO 649 HB2 0.08 -0.05 0.03 -0.04 2.28 2.30 2x7gA1 PRO 649 HB3 0.07 0.05 0.06 -0.04 2.02 2.16 2x7gA1 PRO 649 HG2 0.04 -0.00 0.06 -0.04 2.03 2.08 2x7gA1 PRO 649 HG3 0.04 0.02 0.01 -0.04 2.03 2.06 2x7gA1 PRO 649 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 2x7gA1 PRO 649 HD3 0.02 0.26 0.09 -0.04 3.65 3.98 2x7gA1 TRP 650 H 0.21 0.65 0.10 -0.55 7.97 8.38 2x7gA1 TRP 650 HA 0.01 -0.02 0.54 -0.75 4.62 4.39 2x7gA1 TRP 650 HB2 0.01 0.14 -0.12 -0.04 3.23 3.22 2x7gA1 TRP 650 HB3 0.01 -0.02 0.11 -0.04 3.23 3.30 2x7gA1 TRP 650 HD1 0.01 -0.06 0.03 -0.04 7.22 7.15 2x7gA1 TRP 650 HE1 -0.01 -0.00 -0.22 -0.04 10.20 9.92 2x7gA1 TRP 650 HE3 0.02 0.01 -0.03 -0.04 7.59 7.55 2x7gA1 TRP 650 HZ2 -0.05 0.01 -0.07 -0.04 7.44 7.29 2x7gA1 TRP 650 HZ3 0.01 0.01 -0.03 -0.04 7.13 7.07 2x7gA1 TRP 650 HH2 -0.06 0.03 -0.02 -0.04 7.19 7.10 2x7gA1 SER 651 H 0.16 0.06 0.08 -0.55 8.46 8.21 2x7gA1 SER 651 HA -0.03 0.40 0.66 -0.75 4.49 4.76 2x7gA1 SER 651 HB2 -0.00 -0.01 0.17 -0.04 3.95 4.06 2x7gA1 SER 651 HB3 0.04 0.09 0.13 -0.04 3.93 4.16 2x7gA1 LEU 652 H -0.13 0.31 0.24 -0.55 8.37 8.25 2x7gA1 LEU 652 HA -0.34 0.13 0.38 -0.75 4.35 3.77 2x7gA1 LEU 652 HB2 -0.23 0.13 0.17 -0.04 1.64 1.67 2x7gA1 LEU 652 HB3 -0.16 -0.07 0.12 -0.04 1.64 1.50 2x7gA1 LEU 652 HG -0.28 -0.03 -0.09 -0.04 1.64 1.19 2x7gA1 LEU 652 HD13 -0.41 0.01 0.04 -0.04 0.93 0.53 2x7gA1 LEU 652 HD23 -0.36 0.02 -0.01 -0.04 0.89 0.50 2x7gA1 PHE 653 H 0.05 0.11 -0.10 -0.55 8.34 7.84 2x7gA1 PHE 653 HA -0.12 0.11 0.42 -0.75 4.62 4.27 2x7gA1 PHE 653 HB2 -0.07 0.03 0.06 -0.04 3.15 3.14 2x7gA1 PHE 653 HB3 -0.06 -0.03 0.05 -0.04 3.06 2.97 2x7gA1 PHE 653 HD2 -0.02 0.01 -0.23 -0.04 7.28 7.00 2x7gA1 PHE 653 HE2 -0.05 0.07 -0.02 -0.04 7.38 7.34 2x7gA1 PHE 653 HZ -0.18 -0.04 -0.01 -0.04 7.32 7.05 2x7gA1 ASP 654 H 0.05 0.11 -0.29 -0.55 8.40 7.73 2x7gA1 ASP 654 HA -0.04 0.03 0.38 -0.75 4.63 4.25 2x7gA1 ASP 654 HB2 0.13 0.11 0.08 -0.04 2.71 2.99 2x7gA1 ASP 654 HB3 0.38 0.04 0.03 -0.04 2.70 3.11 2x7gA1 VAL 655 H -0.53 0.49 -0.20 -0.55 8.24 7.46 2x7gA1 VAL 655 HA -0.89 0.02 0.42 -0.75 4.13 2.93 2x7gA1 VAL 655 HB -0.48 0.07 0.14 -0.04 2.12 1.82 2x7gA1 VAL 655 HG13 -0.13 0.01 -0.13 -0.04 0.97 0.67 2x7gA1 VAL 655 HG23 -1.63 0.04 -0.08 -0.04 0.95 -0.76 2x7gA1 LEU 656 H -0.32 0.52 -0.09 -0.55 8.37 7.93 2x7gA1 LEU 656 HA -0.30 0.06 0.27 -0.75 4.35 3.63 2x7gA1 LEU 656 HB2 -0.48 0.05 0.14 -0.04 1.64 1.31 2x7gA1 LEU 656 HB3 -0.99 -0.05 -0.01 -0.04 1.64 0.56 2x7gA1 LEU 656 HG -0.36 0.10 0.08 -0.04 1.64 1.42 2x7gA1 LEU 656 HD13 -0.36 -0.03 -0.01 -0.04 0.93 0.49 2x7gA1 LEU 656 HD23 -1.25 0.00 -0.03 -0.04 0.89 -0.43 2x7gA1 VAL 657 H -0.33 0.45 -0.18 -0.55 8.24 7.63 2x7gA1 VAL 657 HA 0.02 0.11 0.47 -0.75 4.13 3.98 2x7gA1 VAL 657 HB -0.25 -0.01 0.11 -0.04 2.12 1.93 2x7gA1 VAL 657 HG13 0.03 0.01 -0.13 -0.04 0.97 0.83 2x7gA1 VAL 657 HG23 -0.68 0.04 -0.05 -0.04 0.95 0.21 2x7gA1 GLU 658 H 0.01 0.70 0.05 -0.55 8.60 8.82 2x7gA1 GLU 658 HA 0.09 0.05 0.40 -0.75 4.29 4.08 2x7gA1 GLU 658 HB2 0.38 0.18 0.14 -0.04 2.09 2.74 2x7gA1 GLU 658 HB3 0.20 -0.03 0.01 -0.04 1.99 2.13 2x7gA1 GLU 658 HG2 0.11 -0.02 0.01 -0.04 2.34 2.40 2x7gA1 GLU 658 HG3 0.12 -0.08 0.04 -0.04 2.34 2.37 2x7gA1 LYS 659 H 0.02 0.61 0.07 -0.55 8.42 8.56 2x7gA1 LYS 659 HA -0.02 0.08 0.63 -0.75 4.32 4.25 2x7gA1 LYS 659 HB2 0.17 -0.10 0.09 -0.04 1.87 1.99 2x7gA1 LYS 659 HB3 -0.32 0.21 0.15 -0.04 1.79 1.78 2x7gA1 LYS 659 HG2 -1.59 0.05 -0.19 -0.04 1.46 -0.31 2x7gA1 LYS 659 HG3 -0.30 -0.03 0.07 -0.04 1.46 1.16 2x7gA1 LYS 659 HD2 0.21 -0.05 -0.01 -0.04 1.69 1.79 2x7gA1 LYS 659 HD3 -0.12 -0.01 -0.05 -0.04 1.68 1.46 2x7gA1 LYS 659 HE2 -0.19 0.05 -0.06 -0.04 2.99 2.76 2x7gA1 LYS 659 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2x7gA1 TYR 660 H 0.03 0.21 -0.15 -0.55 8.29 7.83 2x7gA1 TYR 660 HA 0.10 0.22 0.91 -0.75 4.56 5.05 2x7gA1 TYR 660 HB2 -0.10 0.08 0.13 -0.04 3.06 3.13 2x7gA1 TYR 660 HB3 0.31 0.01 0.16 -0.04 2.98 3.42 2x7gA1 TYR 660 HD2 -0.09 0.02 -0.07 -0.04 7.15 6.96 2x7gA1 TYR 660 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.72 2x7gA1 GLY 661 H 0.14 0.24 -0.24 -0.55 8.43 8.02 2x7gA1 GLY 661 HA2 0.15 0.10 0.36 -0.51 4.01 4.11 2x7gA1 GLY 661 HA3 0.15 -0.03 0.32 -0.51 4.01 3.94 2x7gA1 TRP 662 H 0.46 0.33 -0.19 -0.55 7.97 8.02 2x7gA1 TRP 662 HA 0.03 0.09 0.36 -0.75 4.62 4.34 2x7gA1 TRP 662 HB2 -0.01 -0.06 -0.20 -0.04 3.23 2.93 2x7gA1 TRP 662 HB3 0.02 -0.05 -0.13 -0.04 3.23 3.03 2x7gA1 TRP 662 HD1 0.08 0.17 -0.15 -0.04 7.22 7.28 2x7gA1 TRP 662 HE1 -0.15 0.13 0.02 -0.04 10.20 10.16 2x7gA1 TRP 662 HE3 0.06 -0.13 -0.40 -0.04 7.59 7.08 2x7gA1 TRP 662 HZ2 -0.24 0.18 -0.05 -0.04 7.44 7.29 2x7gA1 TRP 662 HZ3 0.05 0.06 -0.08 -0.04 7.13 7.11 2x7gA1 TRP 662 HH2 -0.61 -0.02 -0.02 -0.04 7.19 6.50 2x7gA1 PRO 663 HA 0.11 0.12 0.57 -0.51 4.44 4.73 2x7gA1 PRO 663 HB2 0.07 -0.20 0.04 -0.04 2.28 2.15 2x7gA1 PRO 663 HB3 0.02 0.05 0.15 -0.04 2.02 2.21 2x7gA1 PRO 663 HG2 -0.05 0.00 0.12 -0.04 2.03 2.06 2x7gA1 PRO 663 HG3 -0.02 0.13 0.14 -0.04 2.03 2.24 2x7gA1 PRO 663 HD2 -0.06 0.00 0.20 -0.04 3.68 3.79 2x7gA1 PRO 663 HD3 -0.07 0.27 0.26 -0.04 3.65 4.07 2x7gA1 HIS 664 H 0.14 0.17 0.17 -0.55 8.41 8.34 2x7gA1 HIS 664 HA 0.14 0.13 0.23 -0.75 4.63 4.37 2x7gA1 HIS 664 HB2 0.17 -0.05 0.16 -0.04 3.26 3.50 2x7gA1 HIS 664 HB3 0.33 0.02 0.03 -0.04 3.20 3.54 2x7gA1 HIS 664 HD2 0.08 0.14 0.03 -0.04 6.97 7.17 2x7gA1 HIS 664 HE1 0.11 0.01 0.01 -0.04 7.75 7.84 2x7gA1 GLU 665 H 0.22 0.11 -0.06 -0.55 8.60 8.32 2x7gA1 GLU 665 HA 0.23 0.07 0.43 -0.75 4.29 4.27 2x7gA1 GLU 665 HB2 0.13 0.01 0.10 -0.04 2.09 2.30 2x7gA1 GLU 665 HB3 0.12 0.00 0.07 -0.04 1.99 2.14 2x7gA1 GLU 665 HG2 0.09 0.04 -0.01 -0.04 2.34 2.42 2x7gA1 GLU 665 HG3 0.12 0.03 -0.12 -0.04 2.34 2.33 2x7gA1 ASP 666 H 0.19 0.13 -0.24 -0.55 8.40 7.93 2x7gA1 ASP 666 HA 0.24 0.04 0.35 -0.75 4.63 4.51 2x7gA1 ASP 666 HB2 0.22 0.16 0.04 -0.04 2.71 3.08 2x7gA1 ASP 666 HB3 0.11 0.02 -0.04 -0.04 2.70 2.76 2x7gA1 ALA 667 H 0.38 0.45 -0.28 -0.55 8.40 8.40 2x7gA1 ALA 667 HA 0.30 0.07 0.52 -0.75 4.34 4.48 2x7gA1 ALA 667 HB3 -0.10 0.04 -0.01 -0.04 1.41 1.30 2x7gA1 ALA 668 H 0.41 0.65 0.01 -0.55 8.40 8.92 2x7gA1 ALA 668 HA 0.35 -0.03 0.50 -0.75 4.34 4.40 2x7gA1 ALA 668 HB3 0.23 0.03 0.10 -0.04 1.41 1.73 2x7gA1 GLN 669 H 0.31 0.48 -0.22 -0.55 8.47 8.48 2x7gA1 GLN 669 HA 0.27 0.02 0.33 -0.75 4.36 4.22 2x7gA1 GLN 669 HB2 0.39 0.09 0.13 -0.04 2.15 2.72 2x7gA1 GLN 669 HB3 0.57 0.00 -0.01 -0.04 2.02 2.54 2x7gA1 GLN 669 HG2 0.24 -0.03 -0.01 -0.04 2.40 2.56 2x7gA1 GLN 669 HG3 0.22 0.00 0.02 -0.04 2.39 2.59 2x7gA1 GLN 669 HE21 0.09 -0.02 -0.04 -0.04 6.97 6.95 2x7gA1 GLN 669 HE22 0.13 -0.01 -0.04 -0.04 7.69 7.73 2x7gA1 PHE 670 H 0.39 0.37 -0.27 -0.55 8.34 8.27 2x7gA1 PHE 670 HA -0.86 0.05 0.41 -0.75 4.62 3.47 2x7gA1 PHE 670 HB2 0.38 0.10 0.13 -0.04 3.15 3.72 2x7gA1 PHE 670 HB3 -0.02 0.04 0.13 -0.04 3.06 3.17 2x7gA1 PHE 670 HD2 -1.19 -0.01 -0.01 -0.04 7.28 6.04 2x7gA1 PHE 670 HE2 -0.45 0.01 -0.08 -0.04 7.38 6.83 2x7gA1 PHE 670 HZ -0.00 0.08 -0.44 -0.04 7.32 6.91 2x7gA1 THR 671 H 0.06 0.66 -0.05 -0.55 8.28 8.40 2x7gA1 THR 671 HA -0.27 0.00 0.47 -0.75 4.39 3.84 2x7gA1 THR 671 HB 0.08 0.09 0.20 -0.04 4.32 4.65 2x7gA1 THR 671 HG23 -0.04 -0.03 -0.07 -0.04 1.22 1.04 2x7gA1 ASP 672 H 0.05 0.68 -0.08 -0.55 8.40 8.51 2x7gA1 ASP 672 HA 0.02 -0.03 0.42 -0.75 4.63 4.28 2x7gA1 ASP 672 HB2 0.20 0.14 0.10 -0.04 2.71 3.11 2x7gA1 ASP 672 HB3 0.23 -0.05 0.02 -0.04 2.70 2.86 2x7gA1 PHE 673 H -0.09 0.29 -0.48 -0.55 8.34 7.51 2x7gA1 PHE 673 HA -0.85 0.04 0.64 -0.75 4.62 3.70 2x7gA1 PHE 673 HB2 -0.44 -0.05 0.10 -0.04 3.15 2.71 2x7gA1 PHE 673 HB3 -0.83 0.15 0.16 -0.04 3.06 2.50 2x7gA1 PHE 673 HD2 -0.57 -0.03 -0.07 -0.04 7.28 6.57 2x7gA1 PHE 673 HE2 0.06 0.09 -0.05 -0.04 7.38 7.44 2x7gA1 PHE 673 HZ 0.16 -0.02 -0.11 -0.04 7.32 7.31 2x7gA1 LEU 674 H -0.37 0.46 0.00 -0.55 8.37 7.91 2x7gA1 LEU 674 HA -0.51 0.06 0.49 -0.75 4.35 3.63 2x7gA1 LEU 674 HB2 -0.46 0.02 0.15 -0.04 1.64 1.31 2x7gA1 LEU 674 HB3 -0.44 -0.06 -0.01 -0.04 1.64 1.10 2x7gA1 LEU 674 HG -0.92 0.16 0.02 -0.04 1.64 0.86 2x7gA1 LEU 674 HD13 -0.98 -0.02 -0.08 -0.04 0.93 -0.20 2x7gA1 LEU 674 HD23 -0.32 -0.01 -0.02 -0.04 0.89 0.49 2x7gA1 ILE 675 H -0.23 0.60 -0.02 -0.55 8.25 8.04 2x7gA1 ILE 675 HA -0.19 0.00 0.23 -0.75 4.18 3.46 2x7gA1 ILE 675 HB -0.10 0.11 0.09 -0.04 1.89 1.95 2x7gA1 ILE 675 HG12 -0.17 0.06 0.07 -0.04 1.49 1.41 2x7gA1 ILE 675 HG13 -0.09 -0.07 -0.02 -0.04 1.21 0.99 2x7gA1 ILE 675 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.71 2x7gA1 ILE 675 HD13 -0.13 -0.01 0.01 -0.04 0.88 0.71 2x7gA1 PRO 676 HA -0.06 0.05 0.48 -0.51 4.44 4.39 2x7gA1 PRO 676 HB2 -0.14 0.07 -0.02 -0.04 2.28 2.15 2x7gA1 PRO 676 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 2x7gA1 PRO 676 HG2 -0.00 0.13 0.08 -0.04 2.03 2.19 2x7gA1 PRO 676 HG3 -0.01 -0.03 0.07 -0.04 2.03 2.02 2x7gA1 PRO 676 HD2 -0.24 0.20 -0.48 -0.04 3.68 3.12 2x7gA1 PRO 676 HD3 -0.09 0.06 0.06 -0.04 3.65 3.64 2x7gA1 MET 677 H -0.26 0.37 -0.37 -0.55 8.47 7.66 2x7gA1 MET 677 HA -0.09 0.00 0.54 -0.75 4.52 4.21 2x7gA1 MET 677 HB2 -0.32 0.18 0.10 -0.04 2.15 2.07 2x7gA1 MET 677 HB3 -0.17 -0.01 0.05 -0.04 2.03 1.86 2x7gA1 MET 677 HG2 -0.24 -0.07 -0.00 -0.04 2.63 2.28 2x7gA1 MET 677 HG3 -0.46 0.08 0.06 -0.04 2.56 2.19 2x7gA1 MET 677 HE3 -0.04 -0.01 -0.05 -0.04 2.10 1.96 2x7gA1 LEU 678 H -0.19 0.39 -0.24 -0.55 8.37 7.78 2x7gA1 LEU 678 HA -0.23 0.12 0.85 -0.75 4.35 4.34 2x7gA1 LEU 678 HB2 -0.29 0.04 0.01 -0.04 1.64 1.36 2x7gA1 LEU 678 HB3 -0.50 -0.07 0.12 -0.04 1.64 1.14 2x7gA1 LEU 678 HG -0.47 0.03 -0.21 -0.04 1.64 0.94 2x7gA1 LEU 678 HD13 -0.42 -0.02 -0.13 -0.04 0.93 0.31 2x7gA1 LEU 678 HD23 -1.31 -0.02 -0.02 -0.04 0.89 -0.50 2x7gA1 GLU 679 H -0.03 0.20 -0.25 -0.55 8.60 7.98 2x7gA1 GLU 679 HA 0.02 -0.02 0.53 -0.75 4.29 4.07 2x7gA1 GLU 679 HB2 0.00 0.16 0.03 -0.04 2.09 2.24 2x7gA1 GLU 679 HB3 -0.01 -0.04 -0.32 -0.04 1.99 1.58 2x7gA1 GLU 679 HG2 -0.02 0.03 0.03 -0.04 2.34 2.33 2x7gA1 GLU 679 HG3 -0.02 0.14 -0.19 -0.04 2.34 2.23 2x7gA1 MET 680 H 0.04 0.10 0.15 -0.55 8.47 8.21 2x7gA1 MET 680 HA 0.19 0.08 0.38 -0.75 4.52 4.42 2x7gA1 MET 680 HB2 0.03 -0.03 0.16 -0.04 2.15 2.28 2x7gA1 MET 680 HB3 0.14 -0.06 0.01 -0.04 2.03 2.07 2x7gA1 MET 680 HG2 0.32 -0.02 -0.00 -0.04 2.63 2.89 2x7gA1 MET 680 HG3 0.17 0.11 0.06 -0.04 2.56 2.86 2x7gA1 MET 680 HE3 0.08 0.04 -0.21 -0.04 2.10 1.97 2x7gA1 VAL 681 H -0.22 0.07 -0.03 -0.55 8.24 7.51 2x7gA1 VAL 681 HA -1.16 0.14 0.53 -0.75 4.13 2.90 2x7gA1 VAL 681 HB -0.21 -0.00 0.12 -0.04 2.12 1.99 2x7gA1 VAL 681 HG13 -0.25 -0.03 -0.07 -0.04 0.97 0.58 2x7gA1 VAL 681 HG23 -0.37 0.01 0.03 -0.04 0.95 0.58 2x7gA1 PRO 682 HA -0.03 0.16 0.21 -0.51 4.44 4.28 2x7gA1 PRO 682 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.22 2x7gA1 PRO 682 HB3 0.01 -0.06 0.03 -0.04 2.02 1.96 2x7gA1 PRO 682 HG2 0.07 0.10 0.06 -0.04 2.03 2.22 2x7gA1 PRO 682 HG3 0.02 -0.00 0.10 -0.04 2.03 2.10 2x7gA1 PRO 682 HD2 -0.28 0.04 0.19 -0.04 3.68 3.60 2x7gA1 PRO 682 HD3 -0.49 0.36 0.38 -0.04 3.65 3.86 2x7gA1 GLU 683 H -0.08 0.10 -0.22 -0.55 8.60 7.85 2x7gA1 GLU 683 HA -0.02 0.06 0.38 -0.75 4.29 3.96 2x7gA1 GLU 683 HB2 -0.05 -0.03 -0.04 -0.04 2.09 1.93 2x7gA1 GLU 683 HB3 -0.02 0.04 0.01 -0.04 1.99 1.98 2x7gA1 GLU 683 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.29 2x7gA1 GLU 683 HG3 -0.01 0.03 0.01 -0.04 2.34 2.32 2x7gA1 LYS 684 H -0.08 0.30 -0.42 -0.55 8.42 7.67 2x7gA1 LYS 684 HA -0.03 0.12 0.63 -0.75 4.32 4.30 2x7gA1 LYS 684 HB2 -0.07 0.07 0.05 -0.04 1.87 1.87 2x7gA1 LYS 684 HB3 -0.04 -0.01 0.06 -0.04 1.79 1.75 2x7gA1 LYS 684 HG2 -0.03 0.04 -0.03 -0.04 1.46 1.39 2x7gA1 LYS 684 HG3 -0.06 -0.10 -0.13 -0.04 1.46 1.14 2x7gA1 LYS 684 HD2 -0.07 -0.07 -0.00 -0.04 1.69 1.50 2x7gA1 LYS 684 HD3 -0.05 0.02 0.01 -0.04 1.68 1.62 2x7gA1 LYS 684 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2x7gA1 LYS 684 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.94 2x7gA1 ARG 685 H -0.02 0.21 -0.29 -0.55 8.46 7.81 2x7gA1 ARG 685 HA -0.00 0.13 0.49 -0.75 4.34 4.21 2x7gA1 ARG 685 HB2 0.03 -0.02 -0.02 -0.04 1.90 1.85 2x7gA1 ARG 685 HB3 0.03 -0.02 0.03 -0.04 1.80 1.80 2x7gA1 ARG 685 HG2 0.04 0.05 0.02 -0.04 1.67 1.74 2x7gA1 ARG 685 HG3 0.05 0.02 0.02 -0.04 1.67 1.72 2x7gA1 ARG 685 HD2 0.12 -0.13 0.06 -0.04 3.22 3.22 2x7gA1 ARG 685 HD3 0.18 0.12 0.03 -0.04 3.22 3.52 2x7gA1 ALA 686 H -0.02 0.45 0.12 -0.55 8.40 8.40 2x7gA1 ALA 686 HA 0.01 -0.01 0.42 -0.75 4.34 4.00 2x7gA1 ALA 686 HB3 -0.03 -0.02 -0.05 -0.04 1.41 1.27 2x7gA1 SER 687 H 0.04 0.07 0.17 -0.55 8.46 8.19 2x7gA1 SER 687 HA 0.07 0.17 0.61 -0.75 4.49 4.59 2x7gA1 SER 687 HB2 0.08 -0.02 0.16 -0.04 3.95 4.12 2x7gA1 SER 687 HB3 0.05 0.16 0.14 -0.04 3.93 4.24 2x7gA1 ALA 688 H 0.15 0.16 0.12 -0.55 8.40 8.28 2x7gA1 ALA 688 HA 0.09 0.14 0.45 -0.75 4.34 4.26 2x7gA1 ALA 688 HB3 0.09 0.05 0.05 -0.04 1.41 1.55 2x7gA1 GLY 689 H 0.09 0.07 -0.06 -0.55 8.43 7.99 2x7gA1 GLY 689 HA2 0.08 0.12 0.43 -0.51 4.01 4.13 2x7gA1 GLY 689 HA3 0.07 0.06 0.24 -0.51 4.01 3.87 2x7gA1 GLU 690 H 0.07 -0.01 -0.36 -0.55 8.60 7.75 2x7gA1 GLU 690 HA 0.08 0.08 0.34 -0.75 4.29 4.03 2x7gA1 GLU 690 HB2 0.05 -0.04 0.12 -0.04 2.09 2.18 2x7gA1 GLU 690 HB3 0.06 0.08 -0.03 -0.04 1.99 2.05 2x7gA1 GLU 690 HG2 0.04 0.07 0.01 -0.04 2.34 2.42 2x7gA1 GLU 690 HG3 0.05 -0.06 -0.00 -0.04 2.34 2.28 2x7gA1 CYS 691 H 0.07 0.44 -0.21 -0.55 8.50 8.25 2x7gA1 CYS 691 HA 0.12 0.02 0.39 -0.75 4.58 4.34 2x7gA1 CYS 691 HB2 0.11 0.16 0.14 -0.04 2.97 3.34 2x7gA1 CYS 691 HB3 0.17 -0.02 -0.02 -0.04 2.97 3.05 2x7gA1 LEU 692 H 0.14 0.38 -0.25 -0.55 8.37 8.09 2x7gA1 LEU 692 HA 0.19 0.04 0.33 -0.75 4.35 4.16 2x7gA1 LEU 692 HB2 0.10 0.03 0.07 -0.04 1.64 1.80 2x7gA1 LEU 692 HB3 0.09 -0.01 0.04 -0.04 1.64 1.72 2x7gA1 LEU 692 HG 0.12 0.08 -0.04 -0.04 1.64 1.76 2x7gA1 LEU 692 HD13 0.07 -0.04 -0.18 -0.04 0.93 0.74 2x7gA1 LEU 692 HD23 0.10 0.01 0.02 -0.04 0.89 0.98 2x7gA1 ARG 693 H 0.14 0.36 -0.38 -0.55 8.46 8.03 2x7gA1 ARG 693 HA 0.09 0.13 0.71 -0.75 4.34 4.52 2x7gA1 ARG 693 HB2 0.09 0.07 0.07 -0.04 1.90 2.08 2x7gA1 ARG 693 HB3 0.06 -0.08 0.10 -0.04 1.80 1.84 2x7gA1 ARG 693 HG2 0.06 0.00 -0.03 -0.04 1.67 1.66 2x7gA1 ARG 693 HG3 0.07 0.04 -0.08 -0.04 1.67 1.67 2x7gA1 ARG 693 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.17 2x7gA1 ARG 693 HD3 0.05 -0.05 -0.05 -0.04 3.22 3.13 2x7gA1 HIS 694 H 0.31 0.36 -0.37 -0.55 8.41 8.17 2x7gA1 HIS 694 HA 0.15 0.07 0.51 -0.75 4.63 4.61 2x7gA1 HIS 694 HB2 0.23 0.06 0.18 -0.04 3.26 3.69 2x7gA1 HIS 694 HB3 0.50 -0.01 0.13 -0.04 3.20 3.77 2x7gA1 HIS 694 HD2 0.07 -0.02 0.03 -0.04 6.97 7.00 2x7gA1 HIS 694 HE1 0.24 -0.01 -0.12 -0.04 7.75 7.83 2x7gA1 PRO 695 HA 0.09 0.10 0.37 -0.51 4.44 4.49 2x7gA1 PRO 695 HB2 0.17 0.00 -0.02 -0.04 2.28 2.40 2x7gA1 PRO 695 HB3 0.07 0.01 0.02 -0.04 2.02 2.08 2x7gA1 PRO 695 HG2 -0.17 0.01 0.06 -0.04 2.03 1.90 2x7gA1 PRO 695 HG3 -0.05 0.06 0.07 -0.04 2.03 2.06 2x7gA1 PRO 695 HD2 -1.07 0.08 0.22 -0.04 3.68 2.87 2x7gA1 PRO 695 HD3 -0.16 0.27 0.19 -0.04 3.65 3.90 2x7gA1 TRP 696 H 1.03 0.13 -0.30 -0.55 7.97 8.28 2x7gA1 TRP 696 HA 0.07 0.06 0.34 -0.75 4.62 4.34 2x7gA1 TRP 696 HB2 0.20 0.02 0.05 -0.04 3.23 3.46 2x7gA1 TRP 696 HB3 -0.30 0.04 -0.03 -0.04 3.23 2.89 2x7gA1 TRP 696 HD1 0.12 -0.07 -0.18 -0.04 7.22 7.06 2x7gA1 TRP 696 HE1 0.04 -0.02 -0.07 -0.04 10.20 10.11 2x7gA1 TRP 696 HE3 -1.46 0.05 -0.18 -0.04 7.59 5.96 2x7gA1 TRP 696 HZ2 -0.60 -0.02 -0.03 -0.04 7.44 6.75 2x7gA1 TRP 696 HZ3 -0.34 0.00 -0.12 -0.04 7.13 6.64 2x7gA1 TRP 696 HH2 -0.15 -0.01 -0.15 -0.04 7.19 6.84 2x7gA1 LEU 697 H 0.27 0.34 -0.39 -0.55 8.37 8.03 2x7gA1 LEU 697 HA -0.20 0.15 0.86 -0.75 4.35 4.40 2x7gA1 LEU 697 HB2 0.15 0.18 0.04 -0.04 1.64 1.97 2x7gA1 LEU 697 HB3 0.01 -0.04 0.17 -0.04 1.64 1.74 2x7gA1 LEU 697 HG 0.08 -0.11 -0.19 -0.04 1.64 1.38 2x7gA1 LEU 697 HD13 0.29 0.01 -0.12 -0.04 0.93 1.07 2x7gA1 LEU 697 HD23 -0.18 0.03 -0.06 -0.04 0.89 0.65 2x7gA1 ASN 698 H 0.05 0.35 -0.39 -0.55 8.53 8.00 2x7gA1 ASN 698 HA -0.01 0.14 0.65 -0.75 4.76 4.78 2x7gA1 ASN 698 HB2 0.05 -0.04 -0.07 -0.04 2.88 2.79 2x7gA1 ASN 698 HB3 0.02 -0.10 0.14 -0.04 2.79 2.81 2x7gA1 ASN 698 HD21 0.10 0.37 -0.18 -0.04 7.03 7.27 2x7gA1 ASN 698 HD22 0.12 0.22 -0.53 -0.04 7.74 7.51 2x7gA1 SER 699 H -0.07 0.38 -0.16 -0.55 8.46 8.06 2x7gA1 SER 699 HA -0.05 0.07 0.16 -0.75 4.49 3.92