============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 14 0.840 25.826 6.472 25.418 -99.200 -91.000 TYR 20 0.840 30.859 4.084 24.270 -99.200 -91.000 TRP 40 1.040 44.996 0.169 40.529 -99.200 -91.000 TRP6 40 1.020 46.089 -1.372 39.108 -99.200 -91.000 HIS 41 0.900 44.835 8.710 35.058 -99.200 -91.000 PHE 44 1.000 37.400 2.984 31.763 -99.200 -91.000 TYR 52 0.840 34.720 13.806 29.577 -99.200 -91.000 HIS 72 0.900 27.868 -7.058 40.317 -99.200 -91.000 TYR 77 0.840 33.895 4.243 40.233 -99.200 -91.000 PHE 87 1.000 45.262 8.298 24.943 -99.200 -91.000 TYR 102 0.840 34.928 -4.068 53.643 -99.200 -91.000 PHE 117 1.000 34.421 -4.807 35.384 -99.200 -91.000 PHE 159 1.000 38.434 19.552 43.289 -99.200 -91.000 PHE 162 1.000 36.911 22.164 38.303 -99.200 -91.000 TRP 164 1.040 45.551 16.947 32.842 -99.200 -91.000 TRP6 164 1.020 46.285 15.911 30.845 -99.200 -91.000 PHE 167 1.000 46.972 26.455 35.541 -99.200 -91.000 PHE 168 1.000 49.844 19.938 32.764 -99.200 -91.000 HIS 171 0.900 40.616 24.221 25.524 -99.200 -91.000 TYR 174 0.840 38.621 28.360 31.078 -99.200 -91.000 PHE 176 1.000 42.736 30.034 36.580 -99.200 -91.000 TRP 181 1.040 45.610 27.539 47.604 -99.200 -91.000 TRP6 181 1.020 45.577 29.417 49.041 -99.200 -91.000 PHE 183 1.000 44.357 24.683 50.492 -99.200 -91.000 TYR 194 0.840 46.105 11.942 38.809 -99.200 -91.000 PHE 198 1.000 47.534 17.819 40.578 -99.200 -91.000 PHE 209 1.000 48.095 24.410 40.655 -99.200 -91.000 TYR 213 0.840 51.118 17.846 46.660 -99.200 -91.000 TYR 228 0.840 44.079 14.239 59.750 -99.200 -91.000 TYR 236 0.840 48.717 28.325 53.198 -99.200 -91.000 TRP 241 1.040 36.790 35.576 57.208 -99.200 -91.000 TRP6 241 1.020 34.877 34.184 57.154 -99.200 -91.000 TYR 250 0.840 32.671 31.311 40.897 -99.200 -91.000 TYR 252 0.840 34.104 24.366 41.856 -99.200 -91.000 TRP 278 1.040 31.133 27.087 57.642 -99.200 -91.000 TRP6 278 1.020 31.574 28.408 55.731 -99.200 -91.000 PHE 279 1.000 26.734 24.174 60.400 -99.200 -91.000 TYR 281 0.840 29.913 34.061 54.552 -99.200 -91.000 TRP 291 1.040 30.943 24.795 50.644 -99.200 -91.000 TRP6 291 1.020 32.886 25.512 51.783 -99.200 -91.000 TYR 296 0.840 33.832 10.122 46.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gaqA1 GLU 19 HA 0.02 -0.05 0.13 -0.75 4.29 3.64 1gaqA1 GLU 19 HB2 0.02 -0.16 0.18 -0.04 2.09 2.09 1gaqA1 GLU 19 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 1gaqA1 GLU 19 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 1gaqA1 GLU 19 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.28 1gaqA1 SER 20 H 0.03 0.17 0.12 -0.55 8.46 8.23 1gaqA1 SER 20 HA 0.05 0.26 0.95 -0.75 4.49 4.99 1gaqA1 SER 20 HB2 0.04 0.06 -0.13 -0.04 3.95 3.88 1gaqA1 SER 20 HB3 0.04 0.05 -0.01 -0.04 3.93 3.96 1gaqA1 LYS 21 H 0.10 0.22 0.10 -0.55 8.42 8.29 1gaqA1 LYS 21 HA 0.10 0.08 0.54 -0.75 4.32 4.28 1gaqA1 LYS 21 HB2 0.33 0.14 0.02 -0.04 1.87 2.32 1gaqA1 LYS 21 HB3 0.32 -0.05 0.16 -0.04 1.79 2.18 1gaqA1 LYS 21 HG2 0.09 -0.06 -0.00 -0.04 1.46 1.45 1gaqA1 LYS 21 HG3 0.11 0.20 0.05 -0.04 1.46 1.78 1gaqA1 LYS 21 HD2 0.09 -0.02 -0.08 -0.04 1.69 1.63 1gaqA1 LYS 21 HD3 0.06 0.00 -0.04 -0.04 1.68 1.66 1gaqA1 LYS 21 HE2 0.19 -0.03 0.08 -0.04 2.99 3.18 1gaqA1 LYS 21 HE3 0.08 -0.06 0.02 -0.04 2.99 2.99 1gaqA1 LYS 22 H 0.08 -0.05 -0.30 -0.55 8.42 7.60 1gaqA1 LYS 22 HA 0.01 0.06 0.57 -0.75 4.32 4.21 1gaqA1 LYS 22 HB2 0.07 -0.09 -0.08 -0.04 1.87 1.72 1gaqA1 LYS 22 HB3 0.06 0.09 -0.23 -0.04 1.79 1.67 1gaqA1 LYS 22 HG2 0.17 0.20 -0.34 -0.04 1.46 1.45 1gaqA1 LYS 22 HG3 0.14 -0.03 -0.22 -0.04 1.46 1.31 1gaqA1 LYS 22 HD2 0.10 0.05 -0.03 -0.04 1.69 1.77 1gaqA1 LYS 22 HD3 0.10 -0.15 -0.02 -0.04 1.68 1.56 1gaqA1 LYS 22 HE2 0.08 -0.04 -0.04 -0.04 2.99 2.95 1gaqA1 LYS 22 HE3 0.12 0.24 0.00 -0.04 2.99 3.32 1gaqA1 GLN 23 H -0.03 1.16 0.25 -0.55 8.47 9.31 1gaqA1 GLN 23 HA -0.01 -0.03 0.46 -0.75 4.36 4.02 1gaqA1 GLN 23 HB2 -0.08 0.13 -0.13 -0.04 2.15 2.03 1gaqA1 GLN 23 HB3 -0.09 -0.00 0.13 -0.04 2.02 2.02 1gaqA1 GLN 23 HG2 -0.05 -0.11 -0.27 -0.04 2.40 1.93 1gaqA1 GLN 23 HG3 -0.04 -0.05 -0.00 -0.04 2.39 2.25 1gaqA1 GLN 23 HE21 -0.17 -0.01 -0.03 -0.04 6.97 6.72 1gaqA1 GLN 23 HE22 -0.09 -0.05 -0.10 -0.04 7.69 7.40 1gaqA1 GLU 24 H -0.00 0.14 0.17 -0.55 8.60 8.36 1gaqA1 GLU 24 HA 0.00 0.18 0.73 -0.75 4.29 4.45 1gaqA1 GLU 24 HB2 0.01 0.03 -0.00 -0.04 2.09 2.09 1gaqA1 GLU 24 HB3 0.01 -0.01 0.13 -0.04 1.99 2.09 1gaqA1 GLU 24 HG2 0.02 0.03 -0.13 -0.04 2.34 2.22 1gaqA1 GLU 24 HG3 0.02 0.06 -0.63 -0.04 2.34 1.74 1gaqA1 GLU 25 H -0.01 0.04 0.02 -0.55 8.60 8.10 1gaqA1 GLU 25 HA -0.00 0.14 0.53 -0.75 4.29 4.21 1gaqA1 GLU 25 HB2 -0.00 0.01 0.13 -0.04 2.09 2.19 1gaqA1 GLU 25 HB3 -0.01 -0.11 0.17 -0.04 1.99 2.00 1gaqA1 GLU 25 HG2 -0.00 0.04 -0.18 -0.04 2.34 2.15 1gaqA1 GLU 25 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 1gaqA1 GLY 26 H -0.02 0.07 -0.04 -0.55 8.43 7.89 1gaqA1 GLY 26 HA2 -0.02 0.19 0.54 -0.51 4.01 4.21 1gaqA1 GLY 26 HA3 -0.03 -0.02 0.32 -0.51 4.01 3.78 1gaqA1 VAL 27 H -0.01 0.44 -0.77 -0.55 8.24 7.35 1gaqA1 VAL 27 HA -0.01 0.17 0.84 -0.75 4.13 4.37 1gaqA1 VAL 27 HB 0.00 0.11 -0.08 -0.04 2.12 2.11 1gaqA1 VAL 27 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.75 1gaqA1 VAL 27 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.67 1gaqA1 VAL 28 H 0.01 0.25 0.17 -0.55 8.24 8.12 1gaqA1 VAL 28 HA -0.00 0.14 0.72 -0.75 4.13 4.23 1gaqA1 VAL 28 HB 0.00 0.03 -0.09 -0.04 2.12 2.02 1gaqA1 VAL 28 HG13 -0.02 -0.00 -0.06 -0.04 0.97 0.85 1gaqA1 VAL 28 HG23 -0.02 0.03 -0.37 -0.04 0.95 0.56 1gaqA1 THR 29 H -0.00 0.30 0.11 -0.55 8.28 8.14 1gaqA1 THR 29 HA 0.03 0.27 0.73 -0.75 4.39 4.66 1gaqA1 THR 29 HB 0.02 -0.07 0.04 -0.04 4.32 4.26 1gaqA1 THR 29 HG23 0.02 -0.02 -0.32 -0.04 1.22 0.85 1gaqA1 ASN 30 H 0.03 0.43 0.12 -0.55 8.53 8.56 1gaqA1 ASN 30 HA 0.03 -0.02 0.33 -0.75 4.76 4.34 1gaqA1 ASN 30 HB2 -0.00 0.17 -0.16 -0.04 2.88 2.84 1gaqA1 ASN 30 HB3 -0.00 -0.01 0.13 -0.04 2.79 2.87 1gaqA1 ASN 30 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.92 1gaqA1 ASN 30 HD22 0.00 0.07 -0.12 -0.04 7.74 7.65 1gaqA1 LEU 31 H -0.00 0.34 -0.19 -0.55 8.37 7.98 1gaqA1 LEU 31 HA -0.17 0.10 0.54 -0.75 4.35 4.06 1gaqA1 LEU 31 HB2 -0.08 0.14 0.15 -0.04 1.64 1.81 1gaqA1 LEU 31 HB3 -0.39 0.02 0.09 -0.04 1.64 1.31 1gaqA1 LEU 31 HG -0.03 -0.10 -0.18 -0.04 1.64 1.28 1gaqA1 LEU 31 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 1gaqA1 LEU 31 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.73 1gaqA1 TYR 32 H 0.06 0.11 0.02 -0.55 8.29 7.93 1gaqA1 TYR 32 HA 0.03 0.25 0.73 -0.75 4.56 4.81 1gaqA1 TYR 32 HB2 0.06 -0.15 0.07 -0.04 3.06 2.99 1gaqA1 TYR 32 HB3 0.06 0.04 0.10 -0.04 2.98 3.15 1gaqA1 TYR 32 HD2 0.05 0.10 -0.05 -0.04 7.15 7.21 1gaqA1 TYR 32 HE2 0.00 0.10 -0.07 -0.04 6.85 6.84 1gaqA1 LYS 33 H 0.13 0.33 0.04 -0.55 8.42 8.37 1gaqA1 LYS 33 HA 0.06 0.16 0.92 -0.75 4.32 4.71 1gaqA1 LYS 33 HB2 0.04 0.05 -0.00 -0.04 1.87 1.91 1gaqA1 LYS 33 HB3 0.03 -0.04 0.05 -0.04 1.79 1.79 1gaqA1 LYS 33 HG2 0.03 -0.02 -0.01 -0.04 1.46 1.42 1gaqA1 LYS 33 HG3 0.02 0.08 -0.31 -0.04 1.46 1.21 1gaqA1 LYS 33 HD2 0.01 0.05 -0.05 -0.04 1.69 1.65 1gaqA1 LYS 33 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1gaqA1 LYS 33 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 1gaqA1 LYS 33 HE3 0.00 0.10 -0.02 -0.04 2.99 3.03 1gaqA1 PRO 34 HA 0.02 0.09 0.26 -0.51 4.44 4.30 1gaqA1 PRO 34 HB2 0.01 0.05 -0.02 -0.04 2.28 2.28 1gaqA1 PRO 34 HB3 0.01 0.05 0.05 -0.04 2.02 2.08 1gaqA1 PRO 34 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1gaqA1 PRO 34 HG3 0.02 0.01 0.02 -0.04 2.03 2.04 1gaqA1 PRO 34 HD2 0.02 0.13 0.15 -0.04 3.68 3.94 1gaqA1 PRO 34 HD3 0.03 0.12 0.19 -0.04 3.65 3.96 1gaqA1 LYS 35 H 0.03 -0.01 -0.61 -0.55 8.42 7.27 1gaqA1 LYS 35 HA 0.01 0.13 0.51 -0.75 4.32 4.21 1gaqA1 LYS 35 HB2 0.02 0.01 -0.05 -0.04 1.87 1.81 1gaqA1 LYS 35 HB3 0.01 0.03 0.08 -0.04 1.79 1.87 1gaqA1 LYS 35 HG2 0.01 0.03 -0.04 -0.04 1.46 1.41 1gaqA1 LYS 35 HG3 0.01 -0.10 -0.05 -0.04 1.46 1.28 1gaqA1 LYS 35 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1gaqA1 LYS 35 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 1gaqA1 LYS 35 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1gaqA1 LYS 35 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1gaqA1 GLU 36 H 0.05 0.62 -0.31 -0.55 8.60 8.42 1gaqA1 GLU 36 HA 0.03 0.08 0.44 -0.75 4.29 4.08 1gaqA1 GLU 36 HB2 0.04 0.11 -0.19 -0.04 2.09 2.01 1gaqA1 GLU 36 HB3 0.08 -0.10 0.07 -0.04 1.99 2.01 1gaqA1 GLU 36 HG2 0.06 0.07 0.03 -0.04 2.34 2.46 1gaqA1 GLU 36 HG3 0.05 -0.03 0.06 -0.04 2.34 2.37 1gaqA1 PRO 37 HA 0.09 0.03 0.47 -0.51 4.44 4.52 1gaqA1 PRO 37 HB2 -0.05 -0.02 -0.12 -0.04 2.28 2.05 1gaqA1 PRO 37 HB3 0.01 -0.08 -0.24 -0.04 2.02 1.67 1gaqA1 PRO 37 HG2 -0.06 -0.01 -0.14 -0.04 2.03 1.78 1gaqA1 PRO 37 HG3 -0.04 0.02 -0.09 -0.04 2.03 1.87 1gaqA1 PRO 37 HD2 -0.00 0.09 0.02 -0.04 3.68 3.75 1gaqA1 PRO 37 HD3 0.01 0.22 -0.10 -0.04 3.65 3.74 1gaqA1 TYR 38 H -0.19 0.45 0.25 -0.55 8.29 8.25 1gaqA1 TYR 38 HA -0.44 0.13 0.64 -0.75 4.56 4.13 1gaqA1 TYR 38 HB2 -1.90 0.08 0.01 -0.04 3.06 1.21 1gaqA1 TYR 38 HB3 -0.55 -0.07 0.07 -0.04 2.98 2.38 1gaqA1 TYR 38 HD2 -0.21 -0.04 -0.11 -0.04 7.15 6.75 1gaqA1 TYR 38 HE2 -0.03 0.10 -0.02 -0.04 6.85 6.86 1gaqA1 VAL 39 H -0.64 0.19 0.12 -0.55 8.24 7.37 1gaqA1 VAL 39 HA -0.36 0.14 0.72 -0.75 4.13 3.88 1gaqA1 VAL 39 HB -0.32 -0.01 0.21 -0.04 2.12 1.95 1gaqA1 VAL 39 HG13 -0.18 0.00 -0.08 -0.04 0.97 0.67 1gaqA1 VAL 39 HG23 -0.17 0.02 -0.05 -0.04 0.95 0.70 1gaqA1 GLY 40 H -0.34 0.48 0.28 -0.55 8.43 8.32 1gaqA1 GLY 40 HA2 -0.16 0.16 0.67 -0.51 4.01 4.16 1gaqA1 GLY 40 HA3 -0.00 0.04 0.40 -0.51 4.01 3.93 1gaqA1 ARG 41 H 0.05 0.05 0.27 -0.55 8.46 8.28 1gaqA1 ARG 41 HA -0.07 0.41 0.74 -0.75 4.34 4.67 1gaqA1 ARG 41 HB2 0.03 -0.11 -0.03 -0.04 1.90 1.75 1gaqA1 ARG 41 HB3 0.01 0.05 -0.11 -0.04 1.80 1.71 1gaqA1 ARG 41 HG2 -0.08 0.38 -0.51 -0.04 1.67 1.42 1gaqA1 ARG 41 HG3 -0.02 -0.06 -0.27 -0.04 1.67 1.28 1gaqA1 ARG 41 HD2 -0.03 0.26 -0.15 -0.04 3.22 3.26 1gaqA1 ARG 41 HD3 -0.04 -0.05 -0.09 -0.04 3.22 3.01 1gaqA1 CYS 42 H -0.01 0.55 0.08 -0.55 8.50 8.57 1gaqA1 CYS 42 HA 0.34 0.11 0.57 -0.75 4.58 4.85 1gaqA1 CYS 42 HB2 0.09 0.03 -0.09 -0.04 2.97 2.95 1gaqA1 CYS 42 HB3 0.02 -0.05 -0.04 -0.04 2.97 2.87 1gaqA1 LEU 43 H 0.11 0.66 0.49 -0.55 8.37 9.09 1gaqA1 LEU 43 HA 0.09 0.12 0.70 -0.75 4.35 4.51 1gaqA1 LEU 43 HB2 0.09 -0.03 0.01 -0.04 1.64 1.68 1gaqA1 LEU 43 HB3 0.19 -0.01 0.01 -0.04 1.64 1.78 1gaqA1 LEU 43 HG 0.11 0.12 -0.06 -0.04 1.64 1.77 1gaqA1 LEU 43 HD13 0.16 -0.02 -0.16 -0.04 0.93 0.87 1gaqA1 LEU 43 HD23 0.11 0.01 -0.13 -0.04 0.89 0.83 1gaqA1 LEU 44 H 0.04 0.33 0.30 -0.55 8.37 8.50 1gaqA1 LEU 44 HA 0.08 0.21 0.70 -0.75 4.35 4.59 1gaqA1 LEU 44 HB2 0.05 -0.13 0.02 -0.04 1.64 1.54 1gaqA1 LEU 44 HB3 0.09 0.01 -0.01 -0.04 1.64 1.69 1gaqA1 LEU 44 HG 0.21 -0.02 -0.46 -0.04 1.64 1.33 1gaqA1 LEU 44 HD13 0.24 -0.01 -0.09 -0.04 0.93 1.03 1gaqA1 LEU 44 HD23 0.10 0.06 0.08 -0.04 0.89 1.09 1gaqA1 ASN 45 H 0.10 0.26 0.03 -0.55 8.53 8.37 1gaqA1 ASN 45 HA 0.11 0.07 0.73 -0.75 4.76 4.92 1gaqA1 ASN 45 HB2 0.06 -0.02 -0.33 -0.04 2.88 2.55 1gaqA1 ASN 45 HB3 0.12 0.07 0.06 -0.04 2.79 3.00 1gaqA1 ASN 45 HD21 -0.30 -0.03 -0.18 -0.04 7.03 6.47 1gaqA1 ASN 45 HD22 -0.08 0.60 -0.07 -0.04 7.74 8.14 1gaqA1 THR 46 H 0.18 0.68 0.31 -0.55 8.28 8.91 1gaqA1 THR 46 HA 0.02 0.21 1.01 -0.75 4.39 4.88 1gaqA1 THR 46 HB 0.02 -0.04 0.04 -0.04 4.32 4.30 1gaqA1 THR 46 HG23 -0.10 0.03 -0.05 -0.04 1.22 1.06 1gaqA1 LYS 47 H -0.61 0.20 0.19 -0.55 8.42 7.65 1gaqA1 LYS 47 HA -1.39 0.13 0.82 -0.75 4.32 3.13 1gaqA1 LYS 47 HB2 -2.28 0.06 0.14 -0.04 1.87 -0.26 1gaqA1 LYS 47 HB3 -0.73 0.00 0.25 -0.04 1.79 1.27 1gaqA1 LYS 47 HG2 -0.63 -0.16 0.05 -0.04 1.46 0.68 1gaqA1 LYS 47 HG3 -1.09 -0.01 0.05 -0.04 1.46 0.37 1gaqA1 LYS 47 HD2 -0.30 0.07 0.04 -0.04 1.69 1.46 1gaqA1 LYS 47 HD3 -0.21 -0.02 -0.03 -0.04 1.68 1.38 1gaqA1 LYS 47 HE2 -0.14 0.02 0.02 -0.04 2.99 2.85 1gaqA1 LYS 47 HE3 -0.32 -0.01 0.06 -0.04 2.99 2.69 1gaqA1 ILE 48 H -0.32 0.31 0.29 -0.55 8.25 7.98 1gaqA1 ILE 48 HA -0.20 0.23 0.84 -0.75 4.18 4.29 1gaqA1 ILE 48 HB -0.23 -0.07 0.19 -0.04 1.89 1.74 1gaqA1 ILE 48 HG12 -0.12 0.01 -0.18 -0.04 1.49 1.16 1gaqA1 ILE 48 HG13 -0.19 0.06 -0.28 -0.04 1.21 0.76 1gaqA1 ILE 48 HG23 -0.09 0.01 -0.05 -0.04 0.93 0.76 1gaqA1 ILE 48 HD13 -0.41 -0.04 -0.10 -0.04 0.88 0.29 1gaqA1 THR 49 H -0.27 0.20 -0.20 -0.55 8.28 7.46 1gaqA1 THR 49 HA -0.12 0.25 0.94 -0.75 4.39 4.71 1gaqA1 THR 49 HB -0.06 0.13 0.13 -0.04 4.32 4.48 1gaqA1 THR 49 HG23 -0.08 0.06 -0.06 -0.04 1.22 1.10 1gaqA1 GLY 50 H -0.07 0.39 0.27 -0.55 8.43 8.47 1gaqA1 GLY 50 HA2 -0.07 0.08 0.44 -0.51 4.01 3.95 1gaqA1 GLY 50 HA3 -0.05 -0.03 0.39 -0.51 4.01 3.80 1gaqA1 ASP 51 H -0.06 0.17 0.20 -0.55 8.40 8.16 1gaqA1 ASP 51 HA -0.04 0.11 0.35 -0.75 4.63 4.29 1gaqA1 ASP 51 HB2 -0.03 -0.05 0.15 -0.04 2.71 2.74 1gaqA1 ASP 51 HB3 -0.02 0.04 0.10 -0.04 2.70 2.78 1gaqA1 ASP 52 H -0.03 -0.10 -1.18 -0.55 8.40 6.54 1gaqA1 ASP 52 HA -0.00 0.27 0.85 -0.75 4.63 5.00 1gaqA1 ASP 52 HB2 -0.01 0.01 0.12 -0.04 2.71 2.79 1gaqA1 ASP 52 HB3 -0.01 0.03 -0.10 -0.04 2.70 2.58 1gaqA1 ALA 53 H -0.02 0.63 -0.01 -0.55 8.40 8.45 1gaqA1 ALA 53 HA -0.01 0.03 0.53 -0.75 4.34 4.14 1gaqA1 ALA 53 HB3 -0.02 -0.01 -0.11 -0.04 1.41 1.23 1gaqA1 PRO 54 HA 0.03 0.12 0.39 -0.51 4.44 4.47 1gaqA1 PRO 54 HB2 0.03 0.04 0.02 -0.04 2.28 2.34 1gaqA1 PRO 54 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1gaqA1 PRO 54 HG2 0.02 -0.04 0.12 -0.04 2.03 2.09 1gaqA1 PRO 54 HG3 0.02 -0.03 0.09 -0.04 2.03 2.07 1gaqA1 PRO 54 HD2 0.00 0.00 0.12 -0.04 3.68 3.77 1gaqA1 PRO 54 HD3 0.01 0.14 0.15 -0.04 3.65 3.91 1gaqA1 GLY 55 H 0.03 0.07 -0.17 -0.55 8.43 7.81 1gaqA1 GLY 55 HA2 0.07 0.22 0.88 -0.51 4.01 4.67 1gaqA1 GLY 55 HA3 0.07 -0.01 0.27 -0.51 4.01 3.82 1gaqA1 GLU 56 H 0.10 0.20 0.06 -0.55 8.60 8.41 1gaqA1 GLU 56 HA 0.03 0.01 0.33 -0.75 4.29 3.91 1gaqA1 GLU 56 HB2 0.33 -0.03 0.07 -0.04 2.09 2.42 1gaqA1 GLU 56 HB3 0.28 0.04 -0.00 -0.04 1.99 2.27 1gaqA1 GLU 56 HG2 0.05 0.04 -0.01 -0.04 2.34 2.38 1gaqA1 GLU 56 HG3 0.11 0.02 0.06 -0.04 2.34 2.48 1gaqA1 THR 57 H -0.02 0.19 0.25 -0.55 8.28 8.15 1gaqA1 THR 57 HA 0.23 0.19 0.90 -0.75 4.39 4.96 1gaqA1 THR 57 HB -0.01 -0.02 -0.05 -0.04 4.32 4.20 1gaqA1 THR 57 HG23 0.09 -0.02 -0.32 -0.04 1.22 0.93 1gaqA1 TRP 58 H 0.32 0.62 0.23 -0.55 7.97 8.59 1gaqA1 TRP 58 HA -0.01 0.06 1.22 -0.75 4.62 5.13 1gaqA1 TRP 58 HB2 -0.06 -0.04 0.01 -0.04 3.23 3.11 1gaqA1 TRP 58 HB3 -0.04 0.10 -0.13 -0.04 3.23 3.11 1gaqA1 TRP 58 HD1 -0.02 -0.13 -0.58 -0.04 7.22 6.46 1gaqA1 TRP 58 HE1 -0.01 -0.04 -0.13 -0.04 10.20 9.97 1gaqA1 TRP 58 HE3 -0.03 -0.04 -0.44 -0.04 7.59 7.04 1gaqA1 TRP 58 HZ2 -0.01 -0.04 -0.02 -0.04 7.44 7.33 1gaqA1 TRP 58 HZ3 -0.02 0.10 -0.11 -0.04 7.13 7.06 1gaqA1 TRP 58 HH2 -0.02 -0.01 0.01 -0.04 7.19 7.13 1gaqA1 HIS 59 H 0.15 0.56 0.35 -0.55 8.41 8.93 1gaqA1 HIS 59 HA 0.05 0.25 0.96 -0.75 4.63 5.14 1gaqA1 HIS 59 HB2 0.05 -0.07 0.05 -0.04 3.26 3.26 1gaqA1 HIS 59 HB3 0.02 -0.01 0.15 -0.04 3.20 3.32 1gaqA1 HIS 59 HD2 -0.02 -0.04 -0.28 -0.04 6.97 6.59 1gaqA1 HIS 59 HE1 -0.24 0.06 -0.20 -0.04 7.75 7.33 1gaqA1 MET 60 H -0.44 0.62 0.37 -0.55 8.47 8.46 1gaqA1 MET 60 HA -0.11 0.17 0.89 -0.75 4.52 4.72 1gaqA1 MET 60 HB2 -0.29 0.08 0.02 -0.04 2.15 1.92 1gaqA1 MET 60 HB3 -0.05 0.04 -0.06 -0.04 2.03 1.91 1gaqA1 MET 60 HG2 -0.21 0.08 -0.05 -0.04 2.63 2.41 1gaqA1 MET 60 HG3 -0.57 -0.15 0.01 -0.04 2.56 1.81 1gaqA1 MET 60 HE3 -0.11 0.03 -0.34 -0.04 2.10 1.65 1gaqA1 VAL 61 H -0.20 0.77 0.32 -0.55 8.24 8.58 1gaqA1 VAL 61 HA -0.50 0.17 1.05 -0.75 4.13 4.10 1gaqA1 VAL 61 HB -0.13 -0.06 0.13 -0.04 2.12 2.02 1gaqA1 VAL 61 HG13 -0.47 -0.00 -0.19 -0.04 0.97 0.27 1gaqA1 VAL 61 HG23 -0.18 -0.01 -0.24 -0.04 0.95 0.48 1gaqA1 PHE 62 H -0.33 0.63 0.35 -0.55 8.34 8.43 1gaqA1 PHE 62 HA -0.04 0.25 1.01 -0.75 4.62 5.09 1gaqA1 PHE 62 HB2 -0.03 0.02 -0.04 -0.04 3.15 3.06 1gaqA1 PHE 62 HB3 -0.01 -0.01 0.01 -0.04 3.06 3.01 1gaqA1 PHE 62 HD2 -0.07 0.03 -0.25 -0.04 7.28 6.95 1gaqA1 PHE 62 HE2 -0.12 0.02 -0.19 -0.04 7.38 7.04 1gaqA1 PHE 62 HZ -0.17 -0.02 -0.17 -0.04 7.32 6.92 1gaqA1 SER 63 H 0.18 0.22 0.35 -0.55 8.46 8.66 1gaqA1 SER 63 HA 0.09 0.13 0.91 -0.75 4.49 4.87 1gaqA1 SER 63 HB2 0.12 -0.01 0.12 -0.04 3.95 4.13 1gaqA1 SER 63 HB3 0.11 0.05 0.08 -0.04 3.93 4.13 1gaqA1 THR 64 H 0.08 0.54 0.41 -0.55 8.28 8.75 1gaqA1 THR 64 HA 0.00 0.25 0.85 -0.75 4.39 4.74 1gaqA1 THR 64 HB -0.16 -0.04 -0.16 -0.04 4.32 3.92 1gaqA1 THR 64 HG23 0.08 0.01 -0.42 -0.04 1.22 0.84 1gaqA1 GLU 65 H 0.06 0.13 0.28 -0.55 8.60 8.52 1gaqA1 GLU 65 HA 0.05 0.04 0.38 -0.75 4.29 4.00 1gaqA1 GLU 65 HB2 0.02 0.22 0.21 -0.04 2.09 2.49 1gaqA1 GLU 65 HB3 0.05 0.02 0.21 -0.04 1.99 2.23 1gaqA1 GLU 65 HG2 0.10 -0.01 -0.03 -0.04 2.34 2.36 1gaqA1 GLU 65 HG3 0.17 -0.12 -0.45 -0.04 2.34 1.90 1gaqA1 GLY 66 H 0.00 -0.00 -0.09 -0.55 8.43 7.79 1gaqA1 GLY 66 HA2 -0.02 0.29 0.34 -0.51 4.01 4.11 1gaqA1 GLY 66 HA3 -0.01 0.07 0.32 -0.51 4.01 3.88 1gaqA1 LYS 67 H -0.10 0.33 -1.14 -0.55 8.42 6.96 1gaqA1 LYS 67 HA -0.02 0.07 0.33 -0.75 4.32 3.96 1gaqA1 LYS 67 HB2 -0.39 0.18 0.04 -0.04 1.87 1.65 1gaqA1 LYS 67 HB3 0.01 -0.07 0.09 -0.04 1.79 1.79 1gaqA1 LYS 67 HG2 0.01 -0.03 0.04 -0.04 1.46 1.45 1gaqA1 LYS 67 HG3 -0.03 0.13 0.10 -0.04 1.46 1.63 1gaqA1 LYS 67 HD2 0.11 -0.02 0.01 -0.04 1.69 1.75 1gaqA1 LYS 67 HD3 0.16 -0.03 0.03 -0.04 1.68 1.80 1gaqA1 LYS 67 HE2 0.08 -0.01 0.03 -0.04 2.99 3.05 1gaqA1 LYS 67 HE3 0.12 -0.04 0.01 -0.04 2.99 3.04 1gaqA1 ILE 68 H -0.03 0.03 -0.85 -0.55 8.25 6.84 1gaqA1 ILE 68 HA 0.09 0.25 0.77 -0.75 4.18 4.53 1gaqA1 ILE 68 HB 0.11 -0.07 -0.05 -0.04 1.89 1.84 1gaqA1 ILE 68 HG12 0.21 0.13 -0.27 -0.04 1.49 1.51 1gaqA1 ILE 68 HG13 -0.20 -0.06 -0.61 -0.04 1.21 0.30 1gaqA1 ILE 68 HG23 0.18 -0.02 -0.23 -0.04 0.93 0.83 1gaqA1 ILE 68 HD13 -0.04 -0.03 -0.21 -0.04 0.88 0.55 1gaqA1 PRO 69 HA -0.17 0.11 0.49 -0.51 4.44 4.35 1gaqA1 PRO 69 HB2 -0.04 -0.02 0.13 -0.04 2.28 2.31 1gaqA1 PRO 69 HB3 -0.07 0.02 0.08 -0.04 2.02 2.01 1gaqA1 PRO 69 HG2 -0.03 -0.01 0.00 -0.04 2.03 1.95 1gaqA1 PRO 69 HG3 -0.04 0.19 0.01 -0.04 2.03 2.14 1gaqA1 PRO 69 HD2 -0.01 0.07 -0.03 -0.04 3.68 3.67 1gaqA1 PRO 69 HD3 -0.01 0.14 -0.61 -0.04 3.65 3.13 1gaqA1 TYR 70 H -0.11 0.49 0.14 -0.55 8.29 8.26 1gaqA1 TYR 70 HA -0.00 0.08 0.49 -0.75 4.56 4.37 1gaqA1 TYR 70 HB2 0.00 -0.07 0.02 -0.04 3.06 2.97 1gaqA1 TYR 70 HB3 0.01 -0.03 -0.03 -0.04 2.98 2.89 1gaqA1 TYR 70 HD2 -0.01 0.14 -0.29 -0.04 7.15 6.95 1gaqA1 TYR 70 HE2 -0.04 0.04 -0.32 -0.04 6.85 6.49 1gaqA1 ARG 71 H 0.16 0.12 0.16 -0.55 8.46 8.34 1gaqA1 ARG 71 HA -0.05 0.16 0.91 -0.75 4.34 4.61 1gaqA1 ARG 71 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 1gaqA1 ARG 71 HB3 -0.03 -0.01 0.06 -0.04 1.80 1.78 1gaqA1 ARG 71 HG2 -0.04 0.11 -0.18 -0.04 1.67 1.53 1gaqA1 ARG 71 HG3 -0.04 -0.04 -0.18 -0.04 1.67 1.37 1gaqA1 ARG 71 HD2 -0.09 -0.12 0.01 -0.04 3.22 2.98 1gaqA1 ARG 71 HD3 -0.12 0.05 0.05 -0.04 3.22 3.16 1gaqA1 GLU 72 H -0.03 0.10 0.12 -0.55 8.60 8.25 1gaqA1 GLU 72 HA 0.14 0.03 0.34 -0.75 4.29 4.05 1gaqA1 GLU 72 HB2 -0.18 0.01 0.11 -0.04 2.09 2.00 1gaqA1 GLU 72 HB3 0.04 0.09 -0.06 -0.04 1.99 2.02 1gaqA1 GLU 72 HG2 -0.12 0.14 -0.06 -0.04 2.34 2.26 1gaqA1 GLU 72 HG3 0.05 -0.05 -0.10 -0.04 2.34 2.21 1gaqA1 GLY 73 H 0.16 0.13 0.17 -0.55 8.43 8.34 1gaqA1 GLY 73 HA2 0.14 -0.03 0.34 -0.51 4.01 3.96 1gaqA1 GLY 73 HA3 0.26 0.28 0.41 -0.51 4.01 4.45 1gaqA1 GLN 74 H 0.10 0.45 -0.32 -0.55 8.47 8.15 1gaqA1 GLN 74 HA 0.04 0.09 0.47 -0.75 4.36 4.21 1gaqA1 GLN 74 HB2 0.10 -0.06 0.10 -0.04 2.15 2.25 1gaqA1 GLN 74 HB3 0.06 -0.07 0.21 -0.04 2.02 2.17 1gaqA1 GLN 74 HG2 0.06 0.16 -0.05 -0.04 2.40 2.54 1gaqA1 GLN 74 HG3 0.09 0.06 -0.03 -0.04 2.39 2.46 1gaqA1 GLN 74 HE21 0.04 0.59 0.13 -0.04 6.97 7.70 1gaqA1 GLN 74 HE22 0.04 0.23 -0.07 -0.04 7.69 7.86 1gaqA1 SER 75 H 0.01 0.38 0.44 -0.55 8.46 8.75 1gaqA1 SER 75 HA -0.07 -0.01 0.72 -0.75 4.49 4.37 1gaqA1 SER 75 HB2 -0.06 0.21 -0.10 -0.04 3.95 3.97 1gaqA1 SER 75 HB3 -0.06 0.06 -0.14 -0.04 3.93 3.75 1gaqA1 ILE 76 H -0.03 0.41 0.28 -0.55 8.25 8.37 1gaqA1 ILE 76 HA 0.02 0.20 1.15 -0.75 4.18 4.81 1gaqA1 ILE 76 HB 0.05 0.10 0.13 -0.04 1.89 2.13 1gaqA1 ILE 76 HG12 -0.02 -0.04 -0.04 -0.04 1.49 1.35 1gaqA1 ILE 76 HG13 0.09 -0.04 -0.24 -0.04 1.21 0.98 1gaqA1 ILE 76 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.69 1gaqA1 ILE 76 HD13 0.13 0.01 -0.20 -0.04 0.88 0.78 1gaqA1 GLY 77 H 0.05 0.52 0.33 -0.55 8.43 8.79 1gaqA1 GLY 77 HA2 0.05 0.22 1.03 -0.51 4.01 4.80 1gaqA1 GLY 77 HA3 0.03 -0.02 0.25 -0.51 4.01 3.76 1gaqA1 VAL 78 H 0.12 0.56 0.35 -0.55 8.24 8.72 1gaqA1 VAL 78 HA 0.04 0.49 1.02 -0.75 4.13 4.93 1gaqA1 VAL 78 HB 0.25 -0.09 -0.00 -0.04 2.12 2.24 1gaqA1 VAL 78 HG13 0.07 -0.00 -0.21 -0.04 0.97 0.79 1gaqA1 VAL 78 HG23 0.11 0.00 -0.29 -0.04 0.95 0.73 1gaqA1 ILE 79 H -0.02 0.52 0.11 -0.55 8.25 8.31 1gaqA1 ILE 79 HA -0.03 0.13 0.83 -0.75 4.18 4.35 1gaqA1 ILE 79 HB -0.05 -0.04 0.06 -0.04 1.89 1.81 1gaqA1 ILE 79 HG12 -0.01 0.03 -0.19 -0.04 1.49 1.28 1gaqA1 ILE 79 HG13 -0.00 -0.11 -0.45 -0.04 1.21 0.60 1gaqA1 ILE 79 HG23 -0.05 0.08 -0.12 -0.04 0.93 0.79 1gaqA1 ILE 79 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.75 1gaqA1 ALA 80 H -0.15 0.07 -0.03 -0.55 8.40 7.75 1gaqA1 ALA 80 HA -1.16 0.02 0.37 -0.75 4.34 2.81 1gaqA1 ALA 80 HB3 -0.46 -0.03 0.02 -0.04 1.41 0.90 1gaqA1 ASP 81 H -1.65 0.03 0.14 -0.55 8.40 6.37 1gaqA1 ASP 81 HA -0.25 0.17 0.49 -0.75 4.63 4.28 1gaqA1 ASP 81 HB2 -0.23 -0.02 0.07 -0.04 2.71 2.49 1gaqA1 ASP 81 HB3 -0.10 -0.05 0.13 -0.04 2.70 2.63 1gaqA1 GLY 82 H -0.07 0.09 0.13 -0.55 8.43 8.04 1gaqA1 GLY 82 HA2 -0.02 0.02 0.31 -0.51 4.01 3.81 1gaqA1 GLY 82 HA3 0.02 0.03 0.39 -0.51 4.01 3.95 1gaqA1 VAL 83 H -0.02 0.25 0.20 -0.55 8.24 8.12 1gaqA1 VAL 83 HA -0.54 0.08 0.63 -0.75 4.13 3.55 1gaqA1 VAL 83 HB -0.17 -0.09 -0.13 -0.04 2.12 1.69 1gaqA1 VAL 83 HG13 -0.10 -0.00 -0.65 -0.04 0.97 0.17 1gaqA1 VAL 83 HG23 -0.07 -0.00 -0.10 -0.04 0.95 0.73 1gaqA1 ASP 84 H -0.50 0.39 0.17 -0.55 8.40 7.92 1gaqA1 ASP 84 HA -0.04 0.14 0.50 -0.75 4.63 4.48 1gaqA1 ASP 84 HB2 -0.02 -0.08 0.15 -0.04 2.71 2.72 1gaqA1 ASP 84 HB3 -0.10 0.01 0.10 -0.04 2.70 2.68 1gaqA1 LYS 85 H -0.01 0.15 0.12 -0.55 8.42 8.12 1gaqA1 LYS 85 HA -0.02 0.11 0.42 -0.75 4.32 4.07 1gaqA1 LYS 85 HB2 0.00 0.00 0.16 -0.04 1.87 2.00 1gaqA1 LYS 85 HB3 -0.00 -0.01 0.19 -0.04 1.79 1.93 1gaqA1 LYS 85 HG2 -0.01 0.03 0.17 -0.04 1.46 1.61 1gaqA1 LYS 85 HG3 -0.01 0.02 0.07 -0.04 1.46 1.51 1gaqA1 LYS 85 HD2 0.00 -0.00 0.05 -0.04 1.69 1.70 1gaqA1 LYS 85 HD3 0.00 -0.02 0.06 -0.04 1.68 1.69 1gaqA1 LYS 85 HE2 0.00 -0.01 0.02 -0.04 2.99 2.97 1gaqA1 LYS 85 HE3 -0.00 0.01 0.04 -0.04 2.99 3.00 1gaqA1 ASN 86 H -0.05 0.63 0.06 -0.55 8.53 8.61 1gaqA1 ASN 86 HA -0.03 0.11 0.44 -0.75 4.76 4.53 1gaqA1 ASN 86 HB2 -0.03 0.11 -0.19 -0.04 2.88 2.74 1gaqA1 ASN 86 HB3 -0.05 -0.09 -0.26 -0.04 2.79 2.35 1gaqA1 ASN 86 HD21 -0.03 0.02 -0.06 -0.04 7.03 6.92 1gaqA1 ASN 86 HD22 -0.04 -0.05 -0.15 -0.04 7.74 7.46 1gaqA1 GLY 87 H -0.06 0.28 0.21 -0.55 8.43 8.31 1gaqA1 GLY 87 HA2 -0.06 0.02 0.29 -0.51 4.01 3.75 1gaqA1 GLY 87 HA3 -0.04 0.08 0.40 -0.51 4.01 3.93 1gaqA1 LYS 88 H -0.11 0.02 -0.15 -0.55 8.42 7.63 1gaqA1 LYS 88 HA -0.07 0.26 0.82 -0.75 4.32 4.58 1gaqA1 LYS 88 HB2 -0.05 0.10 -0.19 -0.04 1.87 1.69 1gaqA1 LYS 88 HB3 -0.08 -0.16 -0.10 -0.04 1.79 1.41 1gaqA1 LYS 88 HG2 -0.07 0.17 -0.25 -0.04 1.46 1.27 1gaqA1 LYS 88 HG3 -0.05 0.04 0.02 -0.04 1.46 1.44 1gaqA1 LYS 88 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 1gaqA1 LYS 88 HD3 -0.04 -0.09 -0.09 -0.04 1.68 1.42 1gaqA1 LYS 88 HE2 -0.03 0.04 -0.06 -0.04 2.99 2.90 1gaqA1 LYS 88 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 1gaqA1 PRO 89 HA -0.13 0.17 0.57 -0.51 4.44 4.54 1gaqA1 PRO 89 HB2 -0.04 0.12 -0.01 -0.04 2.28 2.31 1gaqA1 PRO 89 HB3 -0.05 0.03 0.10 -0.04 2.02 2.06 1gaqA1 PRO 89 HG2 -0.04 -0.01 0.07 -0.04 2.03 2.01 1gaqA1 PRO 89 HG3 -0.04 0.06 0.06 -0.04 2.03 2.07 1gaqA1 PRO 89 HD2 -0.05 0.07 0.20 -0.04 3.68 3.86 1gaqA1 PRO 89 HD3 -0.06 0.16 0.14 -0.04 3.65 3.85 1gaqA1 HIS 90 H -0.11 0.25 0.13 -0.55 8.41 8.13 1gaqA1 HIS 90 HA -0.04 -0.08 0.38 -0.75 4.63 4.15 1gaqA1 HIS 90 HB2 -0.09 0.11 0.01 -0.04 3.26 3.24 1gaqA1 HIS 90 HB3 -0.05 -0.03 0.03 -0.04 3.20 3.12 1gaqA1 HIS 90 HD2 -0.02 -0.07 0.01 -0.04 6.97 6.85 1gaqA1 HIS 90 HE1 -0.07 0.05 -0.22 -0.04 7.75 7.46 1gaqA1 LYS 91 H 0.06 -0.02 0.16 -0.55 8.42 8.08 1gaqA1 LYS 91 HA 0.01 0.14 0.50 -0.75 4.32 4.22 1gaqA1 LYS 91 HB2 0.02 -0.06 0.15 -0.04 1.87 1.94 1gaqA1 LYS 91 HB3 0.01 0.06 -0.03 -0.04 1.79 1.79 1gaqA1 LYS 91 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 1gaqA1 LYS 91 HG3 0.00 -0.06 0.12 -0.04 1.46 1.48 1gaqA1 LYS 91 HD2 -0.00 0.11 -0.03 -0.04 1.69 1.72 1gaqA1 LYS 91 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1gaqA1 LYS 91 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1gaqA1 LYS 91 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1gaqA1 VAL 92 H 0.00 0.08 0.14 -0.55 8.24 7.91 1gaqA1 VAL 92 HA 0.01 0.27 0.55 -0.75 4.13 4.21 1gaqA1 VAL 92 HB 0.00 0.03 0.03 -0.04 2.12 2.14 1gaqA1 VAL 92 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.88 1gaqA1 VAL 92 HG23 0.01 0.02 -0.20 -0.04 0.95 0.73 1gaqA1 ARG 93 H 0.02 0.54 0.38 -0.55 8.46 8.85 1gaqA1 ARG 93 HA -0.11 0.11 0.85 -0.75 4.34 4.44 1gaqA1 ARG 93 HB2 0.13 -0.02 0.10 -0.04 1.90 2.07 1gaqA1 ARG 93 HB3 -0.16 -0.01 0.09 -0.04 1.80 1.67 1gaqA1 ARG 93 HG2 0.03 0.22 -0.03 -0.04 1.67 1.84 1gaqA1 ARG 93 HG3 0.07 -0.23 0.05 -0.04 1.67 1.51 1gaqA1 ARG 93 HD2 -0.03 -0.03 0.03 -0.04 3.22 3.16 1gaqA1 ARG 93 HD3 -0.01 0.18 -0.26 -0.04 3.22 3.09 1gaqA1 LEU 94 H -0.30 0.11 0.14 -0.55 8.37 7.77 1gaqA1 LEU 94 HA -0.16 0.24 0.92 -0.75 4.35 4.59 1gaqA1 LEU 94 HB2 -0.20 -0.04 0.06 -0.04 1.64 1.41 1gaqA1 LEU 94 HB3 -0.23 0.02 -0.15 -0.04 1.64 1.24 1gaqA1 LEU 94 HG -0.07 0.07 -0.21 -0.04 1.64 1.38 1gaqA1 LEU 94 HD13 -0.05 0.01 -0.26 -0.04 0.93 0.58 1gaqA1 LEU 94 HD23 -0.07 -0.00 -0.10 -0.04 0.89 0.68 1gaqA1 TYR 95 H -0.06 0.65 0.25 -0.55 8.29 8.57 1gaqA1 TYR 95 HA -0.17 0.04 0.76 -0.75 4.56 4.44 1gaqA1 TYR 95 HB2 -0.04 0.05 -0.01 -0.04 3.06 3.01 1gaqA1 TYR 95 HB3 -0.07 0.00 -0.03 -0.04 2.98 2.84 1gaqA1 TYR 95 HD2 -0.04 0.03 -0.10 -0.04 7.15 7.01 1gaqA1 TYR 95 HE2 -0.01 -0.04 -0.07 -0.04 6.85 6.69 1gaqA1 SER 96 H -0.09 0.09 0.12 -0.55 8.46 8.03 1gaqA1 SER 96 HA -0.08 0.13 0.55 -0.75 4.49 4.34 1gaqA1 SER 96 HB2 -0.05 -0.07 0.08 -0.04 3.95 3.87 1gaqA1 SER 96 HB3 -0.10 0.14 0.01 -0.04 3.93 3.94 1gaqA1 ILE 97 H -0.10 0.45 0.31 -0.55 8.25 8.36 1gaqA1 ILE 97 HA -0.19 0.08 0.61 -0.75 4.18 3.93 1gaqA1 ILE 97 HB -0.18 0.12 0.05 -0.04 1.89 1.85 1gaqA1 ILE 97 HG12 -0.29 -0.00 -0.05 -0.04 1.49 1.11 1gaqA1 ILE 97 HG13 -0.15 -0.11 0.13 -0.04 1.21 1.03 1gaqA1 ILE 97 HG23 -0.59 0.01 -0.09 -0.04 0.93 0.22 1gaqA1 ILE 97 HD13 -0.43 0.02 -0.26 -0.04 0.88 0.16 1gaqA1 ALA 98 H -0.19 0.57 0.31 -0.55 8.40 8.54 1gaqA1 ALA 98 HA -0.11 0.36 0.58 -0.75 4.34 4.42 1gaqA1 ALA 98 HB3 -0.10 -0.04 -0.09 -0.04 1.41 1.15 1gaqA1 SER 99 H -0.23 0.13 -0.17 -0.55 8.46 7.65 1gaqA1 SER 99 HA -0.46 0.18 0.78 -0.75 4.49 4.24 1gaqA1 SER 99 HB2 -0.20 -0.01 0.01 -0.04 3.95 3.70 1gaqA1 SER 99 HB3 -0.31 -0.04 -0.01 -0.04 3.93 3.53 1gaqA1 SER 100 H -0.19 0.10 0.02 -0.55 8.46 7.84 1gaqA1 SER 100 HA 0.10 0.13 0.41 -0.75 4.49 4.38 1gaqA1 SER 100 HB2 0.12 0.00 0.08 -0.04 3.95 4.11 1gaqA1 SER 100 HB3 0.24 0.20 0.09 -0.04 3.93 4.42 1gaqA1 ALA 101 H 0.03 0.14 0.07 -0.55 8.40 8.09 1gaqA1 ALA 101 HA -0.45 0.18 0.27 -0.75 4.34 3.59 1gaqA1 ALA 101 HB3 -0.11 0.01 0.10 -0.04 1.41 1.37 1gaqA1 ILE 102 H 0.09 0.07 -0.26 -0.55 8.25 7.60 1gaqA1 ILE 102 HA 0.02 0.12 0.44 -0.75 4.18 4.01 1gaqA1 ILE 102 HB 0.17 0.08 -0.07 -0.04 1.89 2.03 1gaqA1 ILE 102 HG12 0.10 0.06 -0.05 -0.04 1.49 1.56 1gaqA1 ILE 102 HG13 0.18 -0.12 0.00 -0.04 1.21 1.23 1gaqA1 ILE 102 HG23 0.07 -0.09 -0.17 -0.04 0.93 0.70 1gaqA1 ILE 102 HD13 0.18 0.04 -0.03 -0.04 0.88 1.03 1gaqA1 GLY 103 H 0.07 0.41 -0.46 -0.55 8.43 7.90 1gaqA1 GLY 103 HA2 -0.07 0.08 0.20 -0.51 4.01 3.71 1gaqA1 GLY 103 HA3 -0.02 0.00 0.45 -0.51 4.01 3.93 1gaqA1 ASP 104 H -0.27 0.14 0.04 -0.55 8.40 7.76 1gaqA1 ASP 104 HA -0.21 0.19 0.46 -0.75 4.63 4.31 1gaqA1 ASP 104 HB2 -0.22 -0.01 -0.03 -0.04 2.71 2.41 1gaqA1 ASP 104 HB3 0.00 0.07 0.09 -0.04 2.70 2.83 1gaqA1 PHE 105 H 0.14 -0.08 -0.52 -0.55 8.34 7.32 1gaqA1 PHE 105 HA 0.09 0.29 0.86 -0.75 4.62 5.10 1gaqA1 PHE 105 HB2 0.05 -0.14 0.00 -0.04 3.15 3.02 1gaqA1 PHE 105 HB3 0.05 0.07 0.03 -0.04 3.06 3.17 1gaqA1 PHE 105 HD2 0.05 0.17 -0.35 -0.04 7.28 7.11 1gaqA1 PHE 105 HE2 0.04 0.03 -0.11 -0.04 7.38 7.30 1gaqA1 PHE 105 HZ 0.03 0.03 -0.12 -0.04 7.32 7.22 1gaqA1 GLY 106 H 0.22 0.16 -0.25 -0.55 8.43 8.01 1gaqA1 GLY 106 HA2 0.17 0.03 0.23 -0.51 4.01 3.93 1gaqA1 GLY 106 HA3 0.15 0.16 0.43 -0.51 4.01 4.24 1gaqA1 ASP 107 H 0.17 -0.09 -0.30 -0.55 8.40 7.63 1gaqA1 ASP 107 HA 0.06 0.32 0.88 -0.75 4.63 5.14 1gaqA1 ASP 107 HB2 0.07 0.04 0.10 -0.04 2.71 2.88 1gaqA1 ASP 107 HB3 0.09 0.10 -0.04 -0.04 2.70 2.81 1gaqA1 SER 108 H 0.06 0.49 0.05 -0.55 8.46 8.52 1gaqA1 SER 108 HA -0.01 0.18 0.35 -0.75 4.49 4.25 1gaqA1 SER 108 HB2 -0.00 0.17 -0.12 -0.04 3.95 3.95 1gaqA1 SER 108 HB3 -0.05 0.04 0.17 -0.04 3.93 4.05 1gaqA1 LYS 109 H 0.06 -0.10 -0.43 -0.55 8.42 7.40 1gaqA1 LYS 109 HA 0.03 0.01 0.84 -0.75 4.32 4.45 1gaqA1 LYS 109 HB2 0.06 0.23 -0.07 -0.04 1.87 2.05 1gaqA1 LYS 109 HB3 0.11 -0.05 -0.05 -0.04 1.79 1.75 1gaqA1 LYS 109 HG2 0.07 -0.32 0.24 -0.04 1.46 1.42 1gaqA1 LYS 109 HG3 0.08 0.11 0.03 -0.04 1.46 1.65 1gaqA1 LYS 109 HD2 0.17 0.08 -0.06 -0.04 1.69 1.85 1gaqA1 LYS 109 HD3 0.14 0.01 -0.34 -0.04 1.68 1.45 1gaqA1 LYS 109 HE2 0.14 0.09 -0.03 -0.04 2.99 3.15 1gaqA1 LYS 109 HE3 0.10 -0.28 0.17 -0.04 2.99 2.94 1gaqA1 THR 110 H 0.03 0.09 -0.01 -0.55 8.28 7.83 1gaqA1 THR 110 HA 0.02 0.22 1.07 -0.75 4.39 4.94 1gaqA1 THR 110 HB -0.24 0.17 0.12 -0.04 4.32 4.33 1gaqA1 THR 110 HG23 -0.15 -0.01 -0.19 -0.04 1.22 0.82 1gaqA1 VAL 111 H -0.09 0.52 0.19 -0.55 8.24 8.31 1gaqA1 VAL 111 HA -0.10 0.11 0.58 -0.75 4.13 3.97 1gaqA1 VAL 111 HB 0.03 0.14 -0.23 -0.04 2.12 2.02 1gaqA1 VAL 111 HG13 0.06 -0.01 -0.17 -0.04 0.97 0.81 1gaqA1 VAL 111 HG23 -0.47 0.01 -0.14 -0.04 0.95 0.31 1gaqA1 SER 112 H -0.29 0.13 0.13 -0.55 8.46 7.88 1gaqA1 SER 112 HA -0.53 0.34 1.25 -0.75 4.49 4.79 1gaqA1 SER 112 HB2 -0.34 -0.07 -0.09 -0.04 3.95 3.41 1gaqA1 SER 112 HB3 -0.68 0.11 -0.06 -0.04 3.93 3.26 1gaqA1 LEU 113 H -0.59 0.68 0.38 -0.55 8.37 8.31 1gaqA1 LEU 113 HA -0.21 0.18 1.00 -0.75 4.35 4.57 1gaqA1 LEU 113 HB2 -0.36 0.01 0.01 -0.04 1.64 1.26 1gaqA1 LEU 113 HB3 -0.19 -0.02 -0.09 -0.04 1.64 1.30 1gaqA1 LEU 113 HG -0.21 -0.02 -0.33 -0.04 1.64 1.04 1gaqA1 LEU 113 HD13 0.07 0.00 -0.19 -0.04 0.93 0.78 1gaqA1 LEU 113 HD23 -0.03 0.01 -0.17 -0.04 0.89 0.66 1gaqA1 CYS 114 H -0.04 0.29 0.11 -0.55 8.50 8.31 1gaqA1 CYS 114 HA 0.06 0.32 0.93 -0.75 4.58 5.14 1gaqA1 CYS 114 HB2 0.23 0.01 -0.00 -0.04 2.97 3.17 1gaqA1 CYS 114 HB3 0.12 0.03 0.26 -0.04 2.97 3.33 1gaqA1 VAL 115 H 0.02 0.61 0.14 -0.55 8.24 8.46 1gaqA1 VAL 115 HA 0.06 0.12 0.97 -0.75 4.13 4.52 1gaqA1 VAL 115 HB -0.08 0.02 0.02 -0.04 2.12 2.04 1gaqA1 VAL 115 HG13 -0.16 0.03 -0.11 -0.04 0.97 0.69 1gaqA1 VAL 115 HG23 -0.29 0.02 -0.18 -0.04 0.95 0.46 1gaqA1 LYS 116 H 0.14 0.13 0.25 -0.55 8.42 8.39 1gaqA1 LYS 116 HA 0.16 0.20 0.81 -0.75 4.32 4.73 1gaqA1 LYS 116 HB2 0.13 -0.08 0.13 -0.04 1.87 2.01 1gaqA1 LYS 116 HB3 0.15 -0.08 0.19 -0.04 1.79 2.01 1gaqA1 LYS 116 HG2 0.11 -0.11 -0.04 -0.04 1.46 1.39 1gaqA1 LYS 116 HG3 0.11 0.01 -0.43 -0.04 1.46 1.12 1gaqA1 LYS 116 HD2 0.12 0.43 -0.00 -0.04 1.69 2.20 1gaqA1 LYS 116 HD3 0.10 -0.10 -0.07 -0.04 1.68 1.57 1gaqA1 LYS 116 HE2 0.09 0.09 -0.06 -0.04 2.99 3.07 1gaqA1 LYS 116 HE3 0.08 -0.05 -0.06 -0.04 2.99 2.92 1gaqA1 ARG 117 H 0.16 0.60 0.19 -0.55 8.46 8.85 1gaqA1 ARG 117 HA 0.03 0.02 0.62 -0.75 4.34 4.26 1gaqA1 ARG 117 HB2 -0.06 0.04 -0.05 -0.04 1.90 1.79 1gaqA1 ARG 117 HB3 0.07 0.03 0.02 -0.04 1.80 1.87 1gaqA1 ARG 117 HG2 0.11 -0.04 0.05 -0.04 1.67 1.75 1gaqA1 ARG 117 HG3 0.05 0.02 -0.33 -0.04 1.67 1.38 1gaqA1 ARG 117 HD2 0.22 -0.02 -0.04 -0.04 3.22 3.34 1gaqA1 ARG 117 HD3 0.10 -0.00 -0.05 -0.04 3.22 3.23 1gaqA1 LEU 118 H 0.07 0.05 0.10 -0.55 8.37 8.04 1gaqA1 LEU 118 HA 0.12 0.12 0.57 -0.75 4.35 4.40 1gaqA1 LEU 118 HB2 0.12 0.04 0.10 -0.04 1.64 1.85 1gaqA1 LEU 118 HB3 0.11 -0.17 0.22 -0.04 1.64 1.76 1gaqA1 LEU 118 HG 0.31 0.02 -0.32 -0.04 1.64 1.60 1gaqA1 LEU 118 HD13 0.10 0.01 -0.03 -0.04 0.93 0.98 1gaqA1 LEU 118 HD23 0.14 -0.02 -0.01 -0.04 0.89 0.96 1gaqA1 ILE 119 H 0.15 0.27 0.20 -0.55 8.25 8.32 1gaqA1 ILE 119 HA 0.04 0.26 0.79 -0.75 4.18 4.51 1gaqA1 ILE 119 HB 0.07 -0.01 0.06 -0.04 1.89 1.97 1gaqA1 ILE 119 HG12 0.01 0.07 0.12 -0.04 1.49 1.65 1gaqA1 ILE 119 HG13 0.05 -0.09 -0.73 -0.04 1.21 0.39 1gaqA1 ILE 119 HG23 0.00 0.02 -0.13 -0.04 0.93 0.79 1gaqA1 ILE 119 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 1gaqA1 TYR 120 H -0.23 0.52 0.29 -0.55 8.29 8.32 1gaqA1 TYR 120 HA 0.03 0.17 0.71 -0.75 4.56 4.71 1gaqA1 TYR 120 HB2 0.02 0.07 0.13 -0.04 3.06 3.23 1gaqA1 TYR 120 HB3 0.03 0.03 -0.10 -0.04 2.98 2.90 1gaqA1 TYR 120 HD2 0.02 0.06 -0.36 -0.04 7.15 6.83 1gaqA1 TYR 120 HE2 0.02 -0.04 -0.18 -0.04 6.85 6.61 1gaqA1 THR 121 H 0.16 0.23 0.21 -0.55 8.28 8.34 1gaqA1 THR 121 HA -0.06 0.23 0.83 -0.75 4.39 4.63 1gaqA1 THR 121 HB 0.02 0.02 -0.05 -0.04 4.32 4.27 1gaqA1 THR 121 HG23 0.06 0.00 0.05 -0.04 1.22 1.29 1gaqA1 ASN 122 H -0.00 0.53 0.21 -0.55 8.53 8.72 1gaqA1 ASN 122 HA 0.19 0.23 0.80 -0.75 4.76 5.22 1gaqA1 ASN 122 HB2 0.10 -0.07 0.14 -0.04 2.88 3.02 1gaqA1 ASN 122 HB3 0.14 0.05 0.04 -0.04 2.79 2.97 1gaqA1 ASN 122 HD21 0.00 0.02 -0.06 -0.04 7.03 6.96 1gaqA1 ASN 122 HD22 0.03 0.03 -0.04 -0.04 7.74 7.72 1gaqA1 ASP 123 H 0.07 0.20 0.09 -0.55 8.40 8.21 1gaqA1 ASP 123 HA 0.04 0.16 0.57 -0.75 4.63 4.64 1gaqA1 ASP 123 HB2 0.04 -0.00 0.20 -0.04 2.71 2.90 1gaqA1 ASP 123 HB3 0.03 0.06 0.22 -0.04 2.70 2.96 1gaqA1 ALA 124 H 0.03 -0.16 -0.31 -0.55 8.40 7.41 1gaqA1 ALA 124 HA 0.02 0.17 0.52 -0.75 4.34 4.30 1gaqA1 ALA 124 HB3 0.01 0.01 -0.09 -0.04 1.41 1.31 1gaqA1 GLY 125 H 0.02 0.03 0.13 -0.55 8.43 8.06 1gaqA1 GLY 125 HA2 0.01 0.07 0.32 -0.51 4.01 3.90 1gaqA1 GLY 125 HA3 0.01 0.19 0.60 -0.51 4.01 4.29 1gaqA1 GLU 126 H -0.00 -0.07 -0.16 -0.55 8.60 7.83 1gaqA1 GLU 126 HA -0.02 0.21 0.75 -0.75 4.29 4.47 1gaqA1 GLU 126 HB2 -0.02 -0.11 0.01 -0.04 2.09 1.93 1gaqA1 GLU 126 HB3 -0.03 0.11 -0.05 -0.04 1.99 1.97 1gaqA1 GLU 126 HG2 -0.01 0.10 -0.12 -0.04 2.34 2.26 1gaqA1 GLU 126 HG3 -0.00 -0.05 -0.26 -0.04 2.34 1.98 1gaqA1 ILE 127 H -0.04 0.21 0.18 -0.55 8.25 8.04 1gaqA1 ILE 127 HA -0.11 0.12 0.76 -0.75 4.18 4.20 1gaqA1 ILE 127 HB -0.04 0.00 0.06 -0.04 1.89 1.87 1gaqA1 ILE 127 HG12 -0.07 -0.04 -0.33 -0.04 1.49 1.00 1gaqA1 ILE 127 HG13 -0.07 0.08 -0.11 -0.04 1.21 1.07 1gaqA1 ILE 127 HG23 -0.03 0.01 0.15 -0.04 0.93 1.02 1gaqA1 ILE 127 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 1gaqA1 VAL 128 H -0.42 0.64 0.43 -0.55 8.24 8.35 1gaqA1 VAL 128 HA -0.18 0.17 0.81 -0.75 4.13 4.18 1gaqA1 VAL 128 HB -1.36 -0.06 -0.05 -0.04 2.12 0.61 1gaqA1 VAL 128 HG13 -0.09 0.00 -0.07 -0.04 0.97 0.77 1gaqA1 VAL 128 HG23 -0.22 0.03 -0.11 -0.04 0.95 0.62 1gaqA1 LYS 129 H -0.09 0.21 0.11 -0.55 8.42 8.10 1gaqA1 LYS 129 HA -0.03 0.27 0.98 -0.75 4.32 4.79 1gaqA1 LYS 129 HB2 -0.03 -0.05 0.04 -0.04 1.87 1.79 1gaqA1 LYS 129 HB3 -0.01 0.08 -0.04 -0.04 1.79 1.78 1gaqA1 LYS 129 HG2 -0.01 0.09 0.07 -0.04 1.46 1.57 1gaqA1 LYS 129 HG3 -0.05 -0.00 -0.33 -0.04 1.46 1.04 1gaqA1 LYS 129 HD2 -0.02 -0.00 -0.06 -0.04 1.69 1.57 1gaqA1 LYS 129 HD3 -0.01 0.00 -0.07 -0.04 1.68 1.56 1gaqA1 LYS 129 HE2 -0.03 0.01 -0.11 -0.04 2.99 2.83 1gaqA1 LYS 129 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 1gaqA1 GLY 130 H 0.08 0.47 0.10 -0.55 8.43 8.54 1gaqA1 GLY 130 HA2 0.10 0.02 0.44 -0.51 4.01 4.06 1gaqA1 GLY 130 HA3 0.09 -0.07 0.34 -0.51 4.01 3.86 1gaqA1 VAL 131 H 0.03 0.10 0.21 -0.55 8.24 8.03 1gaqA1 VAL 131 HA -0.03 0.22 0.41 -0.75 4.13 3.98 1gaqA1 VAL 131 HB -0.10 -0.09 0.17 -0.04 2.12 2.06 1gaqA1 VAL 131 HG13 -0.54 0.02 -0.09 -0.04 0.97 0.32 1gaqA1 VAL 131 HG23 0.05 0.01 0.11 -0.04 0.95 1.08 1gaqA1 CYS 132 H 0.01 0.10 0.06 -0.55 8.50 8.12 1gaqA1 CYS 132 HA 0.04 0.16 0.52 -0.75 4.58 4.55 1gaqA1 CYS 132 HB2 0.04 0.07 0.11 -0.04 2.97 3.15 1gaqA1 CYS 132 HB3 0.19 -0.03 0.08 -0.04 2.97 3.17 1gaqA1 SER 133 H 0.11 0.08 -0.07 -0.55 8.46 8.03 1gaqA1 SER 133 HA -0.04 0.09 0.33 -0.75 4.49 4.12 1gaqA1 SER 133 HB2 0.07 0.38 0.18 -0.04 3.95 4.53 1gaqA1 SER 133 HB3 0.16 -0.02 0.15 -0.04 3.93 4.18 1gaqA1 ASN 134 H 0.01 0.16 -0.77 -0.55 8.53 7.38 1gaqA1 ASN 134 HA -0.13 0.10 0.62 -0.75 4.76 4.60 1gaqA1 ASN 134 HB2 -0.01 0.40 0.07 -0.04 2.88 3.29 1gaqA1 ASN 134 HB3 -0.04 0.01 -0.10 -0.04 2.79 2.61 1gaqA1 ASN 134 HD21 0.02 0.30 0.05 -0.04 7.03 7.36 1gaqA1 ASN 134 HD22 0.02 0.05 0.04 -0.04 7.74 7.81 1gaqA1 PHE 135 H 0.08 0.24 -0.09 -0.55 8.34 8.02 1gaqA1 PHE 135 HA -0.12 0.08 0.41 -0.75 4.62 4.23 1gaqA1 PHE 135 HB2 -0.13 0.05 0.16 -0.04 3.15 3.19 1gaqA1 PHE 135 HB3 -0.12 0.02 0.24 -0.04 3.06 3.16 1gaqA1 PHE 135 HD2 -0.11 0.03 -0.05 -0.04 7.28 7.11 1gaqA1 PHE 135 HE2 -0.12 0.02 -0.01 -0.04 7.38 7.22 1gaqA1 PHE 135 HZ -0.12 0.20 0.06 -0.04 7.32 7.42 1gaqA1 LEU 136 H -0.11 0.39 -0.35 -0.55 8.37 7.75 1gaqA1 LEU 136 HA -0.40 0.10 0.43 -0.75 4.35 3.73 1gaqA1 LEU 136 HB2 -0.22 0.02 0.01 -0.04 1.64 1.40 1gaqA1 LEU 136 HB3 -0.21 -0.02 -0.14 -0.04 1.64 1.23 1gaqA1 LEU 136 HG -0.01 0.07 -0.10 -0.04 1.64 1.55 1gaqA1 LEU 136 HD13 -0.57 -0.04 -0.19 -0.04 0.93 0.09 1gaqA1 LEU 136 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.69 1gaqA1 CYS 137 H -0.35 0.33 -0.23 -0.55 8.50 7.70 1gaqA1 CYS 137 HA -0.85 0.04 0.28 -0.75 4.58 3.30 1gaqA1 CYS 137 HB2 -0.57 0.04 0.03 -0.04 2.97 2.43 1gaqA1 CYS 137 HB3 -1.77 -0.03 0.02 -0.04 2.97 1.16 1gaqA1 ASP 138 H -0.42 0.15 -0.88 -0.55 8.40 6.70 1gaqA1 ASP 138 HA -0.36 0.15 0.75 -0.75 4.63 4.42 1gaqA1 ASP 138 HB2 -0.23 0.07 -0.03 -0.04 2.71 2.48 1gaqA1 ASP 138 HB3 -0.17 -0.07 0.04 -0.04 2.70 2.47 1gaqA1 LEU 139 H -0.40 0.28 -0.29 -0.55 8.37 7.42 1gaqA1 LEU 139 HA -0.31 -0.04 0.38 -0.75 4.35 3.63 1gaqA1 LEU 139 HB2 -0.21 0.15 0.10 -0.04 1.64 1.64 1gaqA1 LEU 139 HB3 -0.14 -0.08 -0.18 -0.04 1.64 1.20 1gaqA1 LEU 139 HG -0.75 0.17 0.12 -0.04 1.64 1.13 1gaqA1 LEU 139 HD13 -0.20 -0.04 -0.12 -0.04 0.93 0.53 1gaqA1 LEU 139 HD23 -0.52 -0.02 -0.04 -0.04 0.89 0.27 1gaqA1 GLN 140 H -0.11 0.08 0.18 -0.55 8.47 8.07 1gaqA1 GLN 140 HA -0.02 0.23 0.81 -0.75 4.36 4.62 1gaqA1 GLN 140 HB2 -0.04 -0.09 0.11 -0.04 2.15 2.10 1gaqA1 GLN 140 HB3 -0.01 0.06 0.02 -0.04 2.02 2.04 1gaqA1 GLN 140 HG2 -0.06 0.04 0.04 -0.04 2.40 2.38 1gaqA1 GLN 140 HG3 -0.02 -0.06 0.02 -0.04 2.39 2.29 1gaqA1 GLN 140 HE21 -0.03 -0.07 -0.19 -0.04 6.97 6.64 1gaqA1 GLN 140 HE22 -0.10 0.37 -0.63 -0.04 7.69 7.28 1gaqA1 PRO 141 HA 0.04 0.18 0.28 -0.51 4.44 4.43 1gaqA1 PRO 141 HB2 0.03 -0.03 0.09 -0.04 2.28 2.33 1gaqA1 PRO 141 HB3 0.05 0.15 -0.01 -0.04 2.02 2.16 1gaqA1 PRO 141 HG2 0.05 0.01 0.04 -0.04 2.03 2.09 1gaqA1 PRO 141 HG3 0.06 -0.07 -0.17 -0.04 2.03 1.80 1gaqA1 PRO 141 HD2 0.02 0.07 0.16 -0.04 3.68 3.89 1gaqA1 PRO 141 HD3 0.03 0.25 0.18 -0.04 3.65 4.07 1gaqA1 GLY 142 H 0.02 0.35 0.29 -0.55 8.43 8.54 1gaqA1 GLY 142 HA2 0.01 -0.05 0.34 -0.51 4.01 3.81 1gaqA1 GLY 142 HA3 0.00 0.16 0.89 -0.51 4.01 4.56 1gaqA1 ASP 143 H -0.03 0.65 0.07 -0.55 8.40 8.54 1gaqA1 ASP 143 HA -0.03 0.04 0.45 -0.75 4.63 4.34 1gaqA1 ASP 143 HB2 -0.10 -0.09 0.06 -0.04 2.71 2.54 1gaqA1 ASP 143 HB3 -0.05 0.06 0.10 -0.04 2.70 2.77 1gaqA1 ASN 144 H -0.03 0.06 0.22 -0.55 8.53 8.23 1gaqA1 ASN 144 HA -0.10 0.38 0.71 -0.75 4.76 4.99 1gaqA1 ASN 144 HB2 -0.04 -0.08 0.10 -0.04 2.88 2.81 1gaqA1 ASN 144 HB3 -0.10 0.01 0.01 -0.04 2.79 2.66 1gaqA1 ASN 144 HD21 -0.05 0.00 0.01 -0.04 7.03 6.96 1gaqA1 ASN 144 HD22 -0.06 -0.04 0.01 -0.04 7.74 7.62 1gaqA1 VAL 145 H -0.19 0.50 0.07 -0.55 8.24 8.07 1gaqA1 VAL 145 HA -0.01 0.12 0.63 -0.75 4.13 4.11 1gaqA1 VAL 145 HB -0.43 0.05 -0.23 -0.04 2.12 1.47 1gaqA1 VAL 145 HG13 -0.79 -0.01 -0.24 -0.04 0.97 -0.11 1gaqA1 VAL 145 HG23 -0.43 -0.00 -0.26 -0.04 0.95 0.22 1gaqA1 GLN 146 H -0.07 0.22 0.06 -0.55 8.47 8.13 1gaqA1 GLN 146 HA -0.15 0.21 0.66 -0.75 4.36 4.32 1gaqA1 GLN 146 HB2 -0.07 -0.04 0.14 -0.04 2.15 2.13 1gaqA1 GLN 146 HB3 -0.08 0.05 -0.07 -0.04 2.02 1.89 1gaqA1 GLN 146 HG2 -0.11 -0.01 -0.15 -0.04 2.40 2.09 1gaqA1 GLN 146 HG3 -0.10 0.01 -0.02 -0.04 2.39 2.24 1gaqA1 GLN 146 HE21 -0.06 0.01 -0.04 -0.04 6.97 6.83 1gaqA1 GLN 146 HE22 -0.08 -0.06 -0.06 -0.04 7.69 7.45 1gaqA1 ILE 147 H -0.10 0.72 0.30 -0.55 8.25 8.62 1gaqA1 ILE 147 HA 0.00 0.39 1.07 -0.75 4.18 4.88 1gaqA1 ILE 147 HB 0.08 -0.03 -0.00 -0.04 1.89 1.89 1gaqA1 ILE 147 HG12 -0.08 0.18 -0.01 -0.04 1.49 1.54 1gaqA1 ILE 147 HG13 0.10 -0.03 -0.09 -0.04 1.21 1.14 1gaqA1 ILE 147 HG23 0.08 0.01 -0.03 -0.04 0.93 0.94 1gaqA1 ILE 147 HD13 -0.17 -0.01 -0.35 -0.04 0.88 0.31 1gaqA1 THR 148 H 0.06 0.37 0.31 -0.55 8.28 8.47 1gaqA1 THR 148 HA 0.14 0.19 0.70 -0.75 4.39 4.68 1gaqA1 THR 148 HB 0.08 0.12 -0.03 -0.04 4.32 4.44 1gaqA1 THR 148 HG23 0.04 0.02 -0.55 -0.04 1.22 0.69 1gaqA1 GLY 149 H 0.14 0.69 0.31 -0.55 8.43 9.02 1gaqA1 GLY 149 HA2 0.06 0.05 0.20 -0.51 4.01 3.82 1gaqA1 GLY 149 HA3 0.07 0.15 0.96 -0.51 4.01 4.68 1gaqA1 PRO 150 HA 0.06 0.17 0.47 -0.51 4.44 4.63 1gaqA1 PRO 150 HB2 0.09 0.08 0.07 -0.04 2.28 2.47 1gaqA1 PRO 150 HB3 0.16 -0.02 0.05 -0.04 2.02 2.17 1gaqA1 PRO 150 HG2 0.05 0.22 -0.11 -0.04 2.03 2.15 1gaqA1 PRO 150 HG3 0.08 0.14 -0.17 -0.04 2.03 2.04 1gaqA1 PRO 150 HD2 0.05 0.03 0.12 -0.04 3.68 3.84 1gaqA1 PRO 150 HD3 0.11 0.11 0.04 -0.04 3.65 3.88 1gaqA1 VAL 151 H 0.03 0.88 0.53 -0.55 8.24 9.13 1gaqA1 VAL 151 HA 0.02 0.13 1.12 -0.75 4.13 4.65 1gaqA1 VAL 151 HB -0.00 0.03 0.01 -0.04 2.12 2.12 1gaqA1 VAL 151 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 1gaqA1 VAL 151 HG23 0.02 -0.01 -0.13 -0.04 0.95 0.79 1gaqA1 GLY 152 H 0.02 0.10 0.11 -0.55 8.43 8.12 1gaqA1 GLY 152 HA2 0.02 -0.06 0.42 -0.51 4.01 3.88 1gaqA1 GLY 152 HA3 0.02 0.16 0.62 -0.51 4.01 4.30 1gaqA1 LYS 153 H 0.03 -0.08 0.21 -0.55 8.42 8.02 1gaqA1 LYS 153 HA 0.05 0.25 0.66 -0.75 4.32 4.53 1gaqA1 LYS 153 HB2 0.03 -0.05 -0.02 -0.04 1.87 1.78 1gaqA1 LYS 153 HB3 0.04 0.08 0.02 -0.04 1.79 1.89 1gaqA1 LYS 153 HG2 0.03 0.11 -0.09 -0.04 1.46 1.47 1gaqA1 LYS 153 HG3 0.03 -0.12 -0.44 -0.04 1.46 0.88 1gaqA1 LYS 153 HD2 0.02 0.05 -0.09 -0.04 1.69 1.63 1gaqA1 LYS 153 HD3 0.02 0.03 -0.16 -0.04 1.68 1.53 1gaqA1 LYS 153 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 1gaqA1 LYS 153 HE3 0.01 0.04 -0.08 -0.04 2.99 2.93 1gaqA1 GLU 154 H 0.05 -0.18 0.16 -0.55 8.60 8.08 1gaqA1 GLU 154 HA 0.05 0.15 0.44 -0.75 4.29 4.18 1gaqA1 GLU 154 HB2 0.04 -0.04 0.16 -0.04 2.09 2.20 1gaqA1 GLU 154 HB3 0.05 -0.06 0.16 -0.04 1.99 2.10 1gaqA1 GLU 154 HG2 0.04 0.11 0.06 -0.04 2.34 2.50 1gaqA1 GLU 154 HG3 0.04 0.05 -0.23 -0.04 2.34 2.16 1gaqA1 MET 155 H 0.09 -0.00 -0.15 -0.55 8.47 7.86 1gaqA1 MET 155 HA 0.28 0.20 0.51 -0.75 4.52 4.76 1gaqA1 MET 155 HB2 0.09 0.21 0.06 -0.04 2.15 2.46 1gaqA1 MET 155 HB3 0.14 -0.02 0.15 -0.04 2.03 2.26 1gaqA1 MET 155 HG2 0.07 -0.13 -0.09 -0.04 2.63 2.44 1gaqA1 MET 155 HG3 0.02 -0.04 -0.01 -0.04 2.56 2.49 1gaqA1 MET 155 HE3 0.09 -0.05 -0.08 -0.04 2.10 2.02 1gaqA1 LEU 156 H 0.16 0.14 -0.81 -0.55 8.37 7.31 1gaqA1 LEU 156 HA 0.14 0.16 0.34 -0.75 4.35 4.23 1gaqA1 LEU 156 HB2 0.09 0.07 -0.05 -0.04 1.64 1.71 1gaqA1 LEU 156 HB3 0.04 0.06 0.08 -0.04 1.64 1.78 1gaqA1 LEU 156 HG 0.07 -0.19 -0.13 -0.04 1.64 1.36 1gaqA1 LEU 156 HD13 0.03 0.08 0.04 -0.04 0.93 1.04 1gaqA1 LEU 156 HD23 0.04 0.03 -0.04 -0.04 0.89 0.88 1gaqA1 MET 157 H -0.10 0.08 0.14 -0.55 8.47 8.05 1gaqA1 MET 157 HA -0.22 0.22 0.66 -0.75 4.52 4.44 1gaqA1 MET 157 HB2 -0.39 -0.08 0.06 -0.04 2.15 1.69 1gaqA1 MET 157 HB3 -0.54 0.14 0.04 -0.04 2.03 1.63 1gaqA1 MET 157 HG2 -2.55 0.06 -0.08 -0.04 2.63 0.01 1gaqA1 MET 157 HG3 -0.66 -0.03 -0.08 -0.04 2.56 1.75 1gaqA1 MET 157 HE3 -0.76 0.01 -0.05 -0.04 2.10 1.25 1gaqA1 PRO 158 HA -0.12 0.07 0.62 -0.51 4.44 4.50 1gaqA1 PRO 158 HB2 -0.66 -0.05 0.07 -0.04 2.28 1.59 1gaqA1 PRO 158 HB3 -1.01 0.09 0.07 -0.04 2.02 1.12 1gaqA1 PRO 158 HG2 -0.22 0.07 -0.01 -0.04 2.03 1.83 1gaqA1 PRO 158 HG3 -0.39 0.10 0.04 -0.04 2.03 1.74 1gaqA1 PRO 158 HD2 -0.32 0.03 0.18 -0.04 3.68 3.54 1gaqA1 PRO 158 HD3 0.09 0.21 0.13 -0.04 3.65 4.04 1gaqA1 LYS 159 H -0.05 0.54 0.26 -0.55 8.42 8.61 1gaqA1 LYS 159 HA 0.00 0.06 0.51 -0.75 4.32 4.14 1gaqA1 LYS 159 HB2 0.02 0.02 0.10 -0.04 1.87 1.98 1gaqA1 LYS 159 HB3 0.03 -0.04 0.01 -0.04 1.79 1.74 1gaqA1 LYS 159 HG2 0.00 -0.12 -0.07 -0.04 1.46 1.22 1gaqA1 LYS 159 HG3 0.00 0.09 -0.45 -0.04 1.46 1.06 1gaqA1 LYS 159 HD2 0.02 -0.06 -0.01 -0.04 1.69 1.60 1gaqA1 LYS 159 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.58 1gaqA1 LYS 159 HE2 0.04 0.17 -0.04 -0.04 2.99 3.11 1gaqA1 LYS 159 HE3 0.04 -0.05 0.02 -0.04 2.99 2.96 1gaqA1 ASP 160 H -0.02 0.10 0.03 -0.55 8.40 7.96 1gaqA1 ASP 160 HA 0.04 0.07 0.42 -0.75 4.63 4.41 1gaqA1 ASP 160 HB2 0.10 0.04 0.14 -0.04 2.71 2.95 1gaqA1 ASP 160 HB3 0.06 0.06 0.17 -0.04 2.70 2.94 1gaqA1 PRO 161 HA 0.06 0.16 0.54 -0.51 4.44 4.68 1gaqA1 PRO 161 HB2 -0.30 0.25 0.04 -0.04 2.28 2.23 1gaqA1 PRO 161 HB3 -0.34 0.01 0.07 -0.04 2.02 1.72 1gaqA1 PRO 161 HG2 -0.08 0.01 0.02 -0.04 2.03 1.94 1gaqA1 PRO 161 HG3 -0.08 0.02 0.08 -0.04 2.03 2.00 1gaqA1 PRO 161 HD2 0.00 -0.02 0.24 -0.04 3.68 3.87 1gaqA1 PRO 161 HD3 0.02 0.42 0.32 -0.04 3.65 4.37 1gaqA1 ASN 162 H 0.01 0.07 -0.27 -0.55 8.53 7.80 1gaqA1 ASN 162 HA -0.14 0.12 0.73 -0.75 4.76 4.71 1gaqA1 ASN 162 HB2 -0.01 -0.04 0.01 -0.04 2.88 2.80 1gaqA1 ASN 162 HB3 -0.04 0.05 0.09 -0.04 2.79 2.84 1gaqA1 ASN 162 HD21 -0.09 0.00 -0.02 -0.04 7.03 6.87 1gaqA1 ASN 162 HD22 -0.09 0.08 -0.03 -0.04 7.74 7.66 1gaqA1 ALA 163 H 0.13 0.21 -0.33 -0.55 8.40 7.87 1gaqA1 ALA 163 HA 0.18 0.02 0.71 -0.75 4.34 4.49 1gaqA1 ALA 163 HB3 0.30 0.08 0.15 -0.04 1.41 1.90 1gaqA1 THR 164 H 0.23 0.42 0.36 -0.55 8.28 8.74 1gaqA1 THR 164 HA 0.25 0.06 0.72 -0.75 4.39 4.66 1gaqA1 THR 164 HB 0.19 -0.08 0.15 -0.04 4.32 4.55 1gaqA1 THR 164 HG23 0.24 -0.02 -0.02 -0.04 1.22 1.38 1gaqA1 ILE 165 H 0.29 0.26 0.19 -0.55 8.25 8.44 1gaqA1 ILE 165 HA 0.30 0.24 0.74 -0.75 4.18 4.71 1gaqA1 ILE 165 HB 0.20 0.12 -0.11 -0.04 1.89 2.07 1gaqA1 ILE 165 HG12 0.12 -0.11 -0.29 -0.04 1.49 1.16 1gaqA1 ILE 165 HG13 0.29 0.20 0.00 -0.04 1.21 1.67 1gaqA1 ILE 165 HG23 0.12 0.01 0.10 -0.04 0.93 1.12 1gaqA1 ILE 165 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.79 1gaqA1 ILE 166 H 0.18 0.21 0.05 -0.55 8.25 8.13 1gaqA1 ILE 166 HA 0.14 0.15 0.71 -0.75 4.18 4.43 1gaqA1 ILE 166 HB -0.08 -0.10 0.11 -0.04 1.89 1.78 1gaqA1 ILE 166 HG12 0.12 0.01 -0.07 -0.04 1.49 1.51 1gaqA1 ILE 166 HG13 -0.01 -0.01 -0.07 -0.04 1.21 1.08 1gaqA1 ILE 166 HG23 -0.28 -0.02 -0.13 -0.04 0.93 0.47 1gaqA1 ILE 166 HD13 0.18 0.00 -0.13 -0.04 0.88 0.89 1gaqA1 MET 167 H -0.05 0.79 0.44 -0.55 8.47 9.11 1gaqA1 MET 167 HA -0.63 0.28 1.10 -0.75 4.52 4.52 1gaqA1 MET 167 HB2 -0.36 -0.04 0.24 -0.04 2.15 1.95 1gaqA1 MET 167 HB3 -1.69 -0.08 0.02 -0.04 2.03 0.25 1gaqA1 MET 167 HG2 -0.79 0.02 -0.11 -0.04 2.63 1.71 1gaqA1 MET 167 HG3 -0.19 0.11 -0.41 -0.04 2.56 2.03 1gaqA1 MET 167 HE3 0.14 0.06 -0.15 -0.04 2.10 2.11 1gaqA1 LEU 168 H -0.29 0.75 0.32 -0.55 8.37 8.60 1gaqA1 LEU 168 HA -0.05 0.09 0.84 -0.75 4.35 4.48 1gaqA1 LEU 168 HB2 -0.15 -0.05 0.21 -0.04 1.64 1.61 1gaqA1 LEU 168 HB3 -0.10 -0.08 0.01 -0.04 1.64 1.43 1gaqA1 LEU 168 HG -0.28 -0.06 -0.06 -0.04 1.64 1.19 1gaqA1 LEU 168 HD13 -0.50 -0.00 -0.19 -0.04 0.93 0.20 1gaqA1 LEU 168 HD23 -0.37 0.01 -0.13 -0.04 0.89 0.36 1gaqA1 ALA 169 H 0.10 0.87 0.50 -0.55 8.40 9.32 1gaqA1 ALA 169 HA 0.21 0.27 1.08 -0.75 4.34 5.15 1gaqA1 ALA 169 HB3 0.40 -0.02 -0.28 -0.04 1.41 1.46 1gaqA1 THR 170 H 0.09 0.46 0.33 -0.55 8.28 8.61 1gaqA1 THR 170 HA 0.08 0.23 1.10 -0.75 4.39 5.05 1gaqA1 THR 170 HB 0.04 0.00 0.13 -0.04 4.32 4.45 1gaqA1 THR 170 HG23 0.07 0.01 -0.01 -0.04 1.22 1.25 1gaqA1 GLY 171 H 0.07 0.41 0.28 -0.55 8.43 8.64 1gaqA1 GLY 171 HA2 0.07 0.14 0.43 -0.51 4.01 4.14 1gaqA1 GLY 171 HA3 0.07 0.00 0.50 -0.51 4.01 4.07 1gaqA1 THR 172 H 0.12 0.16 0.26 -0.55 8.28 8.27 1gaqA1 THR 172 HA 0.15 0.07 0.38 -0.75 4.39 4.23 1gaqA1 THR 172 HB 0.17 0.17 0.32 -0.04 4.32 4.94 1gaqA1 THR 172 HG23 0.14 -0.05 0.06 -0.04 1.22 1.32 1gaqA1 GLY 173 H 0.11 0.33 -1.07 -0.55 8.43 7.25 1gaqA1 GLY 173 HA2 0.12 0.03 0.32 -0.51 4.01 3.97 1gaqA1 GLY 173 HA3 0.06 0.17 0.34 -0.51 4.01 4.07 1gaqA1 ILE 174 H 0.16 0.31 -0.39 -0.55 8.25 7.78 1gaqA1 ILE 174 HA 0.31 0.11 0.41 -0.75 4.18 4.26 1gaqA1 ILE 174 HB 0.26 -0.00 -0.02 -0.04 1.89 2.09 1gaqA1 ILE 174 HG12 0.67 0.08 -0.09 -0.04 1.49 2.11 1gaqA1 ILE 174 HG13 0.45 -0.07 -0.14 -0.04 1.21 1.41 1gaqA1 ILE 174 HG23 0.36 0.00 -0.16 -0.04 0.93 1.09 1gaqA1 ILE 174 HD13 0.15 0.01 -0.08 -0.04 0.88 0.91 1gaqA1 ALA 175 H 0.10 0.26 -0.32 -0.55 8.40 7.90 1gaqA1 ALA 175 HA 0.06 -0.04 0.22 -0.75 4.34 3.83 1gaqA1 ALA 175 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 1gaqA1 PRO 176 HA -0.15 0.22 0.50 -0.51 4.44 4.50 1gaqA1 PRO 176 HB2 -0.49 0.10 0.01 -0.04 2.28 1.87 1gaqA1 PRO 176 HB3 -0.22 0.08 0.10 -0.04 2.02 1.93 1gaqA1 PRO 176 HG2 -1.46 0.07 -0.09 -0.04 2.03 0.51 1gaqA1 PRO 176 HG3 -0.48 0.04 -0.00 -0.04 2.03 1.55 1gaqA1 PRO 176 HD2 -0.33 0.15 -0.39 -0.04 3.68 3.07 1gaqA1 PRO 176 HD3 -0.19 0.03 0.02 -0.04 3.65 3.46 1gaqA1 PHE 177 H -0.52 0.34 -0.39 -0.55 8.34 7.22 1gaqA1 PHE 177 HA -0.47 0.08 0.50 -0.75 4.62 3.98 1gaqA1 PHE 177 HB2 -0.03 0.09 0.03 -0.04 3.15 3.20 1gaqA1 PHE 177 HB3 -0.08 -0.02 -0.00 -0.04 3.06 2.91 1gaqA1 PHE 177 HD2 -0.53 -0.04 -0.12 -0.04 7.28 6.55 1gaqA1 PHE 177 HE2 -0.16 0.08 -0.21 -0.04 7.38 7.05 1gaqA1 PHE 177 HZ -0.04 -0.10 -0.60 -0.04 7.32 6.54 1gaqA1 ARG 178 H 0.11 0.51 -0.15 -0.55 8.46 8.37 1gaqA1 ARG 178 HA 0.42 -0.01 0.35 -0.75 4.34 4.34 1gaqA1 ARG 178 HB2 0.15 -0.06 -0.09 -0.04 1.90 1.86 1gaqA1 ARG 178 HB3 -0.10 0.19 0.02 -0.04 1.80 1.87 1gaqA1 ARG 178 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.58 1gaqA1 ARG 178 HG3 -0.89 -0.09 -0.08 -0.04 1.67 0.58 1gaqA1 ARG 178 HD2 -0.54 -0.00 -0.04 -0.04 3.22 2.60 1gaqA1 ARG 178 HD3 -0.51 0.09 -0.13 -0.04 3.22 2.63 1gaqA1 SER 179 H 0.03 0.34 -0.48 -0.55 8.46 7.80 1gaqA1 SER 179 HA 0.00 -0.07 0.02 -0.75 4.49 3.69 1gaqA1 SER 179 HB2 -0.02 0.14 -0.28 -0.04 3.95 3.75 1gaqA1 SER 179 HB3 0.11 0.23 0.11 -0.04 3.93 4.34 1gaqA1 PHE 180 H 0.35 0.54 -0.10 -0.55 8.34 8.57 1gaqA1 PHE 180 HA -0.07 -0.01 0.30 -0.75 4.62 4.09 1gaqA1 PHE 180 HB2 0.11 0.05 0.25 -0.04 3.15 3.52 1gaqA1 PHE 180 HB3 -0.05 0.02 -0.04 -0.04 3.06 2.96 1gaqA1 PHE 180 HD2 -0.11 -0.06 -0.02 -0.04 7.28 7.04 1gaqA1 PHE 180 HE2 -0.60 0.03 -0.19 -0.04 7.38 6.58 1gaqA1 PHE 180 HZ -0.42 0.30 -0.23 -0.04 7.32 6.93 1gaqA1 LEU 181 H 0.28 0.69 -0.11 -0.55 8.37 8.68 1gaqA1 LEU 181 HA 0.03 0.03 0.30 -0.75 4.35 3.96 1gaqA1 LEU 181 HB2 0.26 0.03 0.02 -0.04 1.64 1.92 1gaqA1 LEU 181 HB3 0.02 -0.06 -0.06 -0.04 1.64 1.50 1gaqA1 LEU 181 HG 0.23 0.22 0.06 -0.04 1.64 2.11 1gaqA1 LEU 181 HD13 0.14 -0.04 -0.12 -0.04 0.93 0.86 1gaqA1 LEU 181 HD23 0.21 -0.00 -0.09 -0.04 0.89 0.97 1gaqA1 TRP 182 H 0.39 0.49 -0.37 -0.55 7.97 7.94 1gaqA1 TRP 182 HA -0.09 -0.06 0.36 -0.75 4.62 4.07 1gaqA1 TRP 182 HB2 0.03 0.20 0.16 -0.04 3.23 3.59 1gaqA1 TRP 182 HB3 0.08 -0.08 -0.07 -0.04 3.23 3.12 1gaqA1 TRP 182 HD1 -0.05 0.16 0.04 -0.04 7.22 7.32 1gaqA1 TRP 182 HE1 -0.02 -0.08 -0.03 -0.04 10.20 10.03 1gaqA1 TRP 182 HE3 0.14 0.01 -0.10 -0.04 7.59 7.59 1gaqA1 TRP 182 HZ2 0.05 -0.04 -0.02 -0.04 7.44 7.39 1gaqA1 TRP 182 HZ3 0.11 0.07 -0.04 -0.04 7.13 7.24 1gaqA1 TRP 182 HH2 0.07 0.07 0.02 -0.04 7.19 7.30 1gaqA1 LYS 183 H 0.12 0.51 -0.24 -0.55 8.42 8.26 1gaqA1 LYS 183 HA 0.06 0.02 0.46 -0.75 4.32 4.10 1gaqA1 LYS 183 HB2 -0.08 -0.20 0.06 -0.04 1.87 1.62 1gaqA1 LYS 183 HB3 -0.15 0.25 0.13 -0.04 1.79 1.98 1gaqA1 LYS 183 HG2 -0.43 0.07 -0.21 -0.04 1.46 0.85 1gaqA1 LYS 183 HG3 -0.40 -0.02 -0.01 -0.04 1.46 0.99 1gaqA1 LYS 183 HD2 -0.41 -0.10 -0.01 -0.04 1.69 1.14 1gaqA1 LYS 183 HD3 -0.39 -0.03 0.00 -0.04 1.68 1.22 1gaqA1 LYS 183 HE2 -0.71 -0.01 -0.07 -0.04 2.99 2.16 1gaqA1 LYS 183 HE3 -0.50 -0.03 -0.04 -0.04 2.99 2.39 1gaqA1 MET 184 H -0.14 0.26 -0.13 -0.55 8.47 7.90 1gaqA1 MET 184 HA -0.20 0.02 0.44 -0.75 4.52 4.04 1gaqA1 MET 184 HB2 -0.60 -0.01 0.06 -0.04 2.15 1.56 1gaqA1 MET 184 HB3 -1.34 0.01 0.03 -0.04 2.03 0.69 1gaqA1 MET 184 HG2 -0.51 -0.01 -0.05 -0.04 2.63 2.02 1gaqA1 MET 184 HG3 -0.29 0.14 -0.12 -0.04 2.56 2.25 1gaqA1 MET 184 HE3 -1.51 0.01 -0.10 -0.04 2.10 0.46 1gaqA1 PHE 185 H -0.10 0.17 -0.38 -0.55 8.34 7.48 1gaqA1 PHE 185 HA 0.03 0.25 0.85 -0.75 4.62 5.00 1gaqA1 PHE 185 HB2 -0.40 -0.13 0.04 -0.04 3.15 2.62 1gaqA1 PHE 185 HB3 -0.06 -0.02 -0.02 -0.04 3.06 2.92 1gaqA1 PHE 185 HD2 -0.17 0.01 -0.06 -0.04 7.28 7.03 1gaqA1 PHE 185 HE2 0.03 -0.04 -0.09 -0.04 7.38 7.24 1gaqA1 PHE 185 HZ 0.43 0.05 -0.25 -0.04 7.32 7.50 1gaqA1 PHE 186 H -0.12 0.12 0.12 -0.55 8.34 7.91 1gaqA1 PHE 186 HA -0.13 0.04 0.39 -0.75 4.62 4.16 1gaqA1 PHE 186 HB2 -0.60 0.07 0.18 -0.04 3.15 2.76 1gaqA1 PHE 186 HB3 -0.62 -0.04 0.20 -0.04 3.06 2.55 1gaqA1 PHE 186 HD2 -1.14 0.03 -0.08 -0.04 7.28 6.05 1gaqA1 PHE 186 HE2 -0.27 -0.05 -0.15 -0.04 7.38 6.87 1gaqA1 PHE 186 HZ -0.18 0.08 0.09 -0.04 7.32 7.26 1gaqA1 GLU 187 H 0.13 0.20 -0.98 -0.55 8.60 7.40 1gaqA1 GLU 187 HA 0.13 0.08 0.70 -0.75 4.29 4.44 1gaqA1 GLU 187 HB2 0.24 0.06 -0.03 -0.04 2.09 2.33 1gaqA1 GLU 187 HB3 0.36 -0.10 0.04 -0.04 1.99 2.24 1gaqA1 GLU 187 HG2 0.22 0.10 -0.12 -0.04 2.34 2.50 1gaqA1 GLU 187 HG3 0.23 0.16 -0.60 -0.04 2.34 2.09 1gaqA1 LYS 188 H 0.12 0.16 0.12 -0.55 8.42 8.27 1gaqA1 LYS 188 HA 0.17 0.23 0.90 -0.75 4.32 4.86 1gaqA1 LYS 188 HB2 0.04 -0.07 0.11 -0.04 1.87 1.91 1gaqA1 LYS 188 HB3 0.06 0.00 0.01 -0.04 1.79 1.82 1gaqA1 LYS 188 HG2 0.07 0.15 -0.00 -0.04 1.46 1.64 1gaqA1 LYS 188 HG3 0.07 -0.04 -0.43 -0.04 1.46 1.03 1gaqA1 LYS 188 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1gaqA1 LYS 188 HD3 0.04 0.04 -0.02 -0.04 1.68 1.69 1gaqA1 LYS 188 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1gaqA1 LYS 188 HE3 0.03 0.01 -0.06 -0.04 2.99 2.93 1gaqA1 HIS 189 H 0.28 0.40 0.24 -0.55 8.41 8.79 1gaqA1 HIS 189 HA 0.04 0.18 0.97 -0.75 4.63 5.07 1gaqA1 HIS 189 HB2 0.12 0.14 0.15 -0.04 3.26 3.64 1gaqA1 HIS 189 HB3 0.06 -0.08 0.05 -0.04 3.20 3.18 1gaqA1 HIS 189 HD2 0.00 0.00 -0.04 -0.04 6.97 6.89 1gaqA1 HIS 189 HE1 0.07 -0.02 -0.10 -0.04 7.75 7.66 1gaqA1 ASP 190 H 0.06 0.19 0.11 -0.55 8.40 8.22 1gaqA1 ASP 190 HA 0.05 0.20 0.64 -0.75 4.63 4.77 1gaqA1 ASP 190 HB2 0.03 0.00 0.13 -0.04 2.71 2.83 1gaqA1 ASP 190 HB3 0.02 0.02 0.19 -0.04 2.70 2.90 1gaqA1 ASP 191 H 0.14 -0.06 -0.61 -0.55 8.40 7.32 1gaqA1 ASP 191 HA 0.05 0.14 0.50 -0.75 4.63 4.57 1gaqA1 ASP 191 HB2 0.06 0.01 0.13 -0.04 2.71 2.87 1gaqA1 ASP 191 HB3 0.05 0.10 -0.08 -0.04 2.70 2.74 1gaqA1 TYR 192 H 0.14 0.16 -0.07 -0.55 8.29 7.97 1gaqA1 TYR 192 HA -0.02 0.14 0.60 -0.75 4.56 4.53 1gaqA1 TYR 192 HB2 -0.07 0.07 -0.21 -0.04 3.06 2.81 1gaqA1 TYR 192 HB3 -0.12 -0.08 0.01 -0.04 2.98 2.75 1gaqA1 TYR 192 HD2 -0.12 0.06 -0.07 -0.04 7.15 6.97 1gaqA1 TYR 192 HE2 -0.15 0.09 -0.15 -0.04 6.85 6.60 1gaqA1 LYS 193 H -0.47 0.23 0.01 -0.55 8.42 7.64 1gaqA1 LYS 193 HA -0.17 0.18 0.85 -0.75 4.32 4.43 1gaqA1 LYS 193 HB2 -0.13 -0.07 0.06 -0.04 1.87 1.70 1gaqA1 LYS 193 HB3 -0.11 0.08 0.01 -0.04 1.79 1.73 1gaqA1 LYS 193 HG2 -0.02 0.08 0.10 -0.04 1.46 1.58 1gaqA1 LYS 193 HG3 -0.02 -0.06 -0.38 -0.04 1.46 0.97 1gaqA1 LYS 193 HD2 -0.03 -0.05 -0.06 -0.04 1.69 1.51 1gaqA1 LYS 193 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1gaqA1 LYS 193 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 1gaqA1 LYS 193 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1gaqA1 PHE 194 H -0.22 0.20 0.11 -0.55 8.34 7.88 1gaqA1 PHE 194 HA -0.40 0.12 0.62 -0.75 4.62 4.20 1gaqA1 PHE 194 HB2 -0.25 -0.07 0.15 -0.04 3.15 2.94 1gaqA1 PHE 194 HB3 -0.37 0.17 0.25 -0.04 3.06 3.06 1gaqA1 PHE 194 HD2 -0.25 0.06 0.01 -0.04 7.28 7.06 1gaqA1 PHE 194 HE2 0.19 0.16 -0.17 -0.04 7.38 7.51 1gaqA1 PHE 194 HZ 0.13 -0.14 -0.99 -0.04 7.32 6.27 1gaqA1 ASN 195 H -0.44 0.73 0.44 -0.55 8.53 8.71 1gaqA1 ASN 195 HA -0.36 0.17 0.87 -0.75 4.76 4.68 1gaqA1 ASN 195 HB2 -0.19 0.07 -0.14 -0.04 2.88 2.58 1gaqA1 ASN 195 HB3 -0.18 -0.08 0.03 -0.04 2.79 2.52 1gaqA1 ASN 195 HD21 -0.07 -0.05 0.03 -0.04 7.03 6.89 1gaqA1 ASN 195 HD22 -0.09 -0.03 0.00 -0.04 7.74 7.58 1gaqA1 GLY 196 H -1.40 0.11 0.10 -0.55 8.43 6.70 1gaqA1 GLY 196 HA2 -0.20 0.16 0.74 -0.51 4.01 4.21 1gaqA1 GLY 196 HA3 -0.16 0.09 0.05 -0.51 4.01 3.48 1gaqA1 LEU 197 H 0.18 0.24 0.01 -0.55 8.37 8.25 1gaqA1 LEU 197 HA 0.21 0.41 1.06 -0.75 4.35 5.27 1gaqA1 LEU 197 HB2 0.04 0.05 -0.09 -0.04 1.64 1.61 1gaqA1 LEU 197 HB3 0.15 -0.16 0.09 -0.04 1.64 1.69 1gaqA1 LEU 197 HG 0.11 -0.12 -0.40 -0.04 1.64 1.19 1gaqA1 LEU 197 HD13 -0.08 0.12 -0.22 -0.04 0.93 0.70 1gaqA1 LEU 197 HD23 -0.08 -0.03 -0.12 -0.04 0.89 0.62 1gaqA1 GLY 198 H 0.48 0.96 0.30 -0.55 8.43 9.62 1gaqA1 GLY 198 HA2 0.28 0.21 1.01 -0.51 4.01 4.99 1gaqA1 GLY 198 HA3 0.35 -0.04 0.33 -0.51 4.01 4.15 1gaqA1 TRP 199 H 0.31 0.55 0.16 -0.55 7.97 8.44 1gaqA1 TRP 199 HA -0.28 0.35 1.04 -0.75 4.62 4.99 1gaqA1 TRP 199 HB2 0.00 -0.01 -0.12 -0.04 3.23 3.07 1gaqA1 TRP 199 HB3 0.08 -0.14 0.05 -0.04 3.23 3.18 1gaqA1 TRP 199 HD1 -0.54 0.10 0.11 -0.04 7.22 6.85 1gaqA1 TRP 199 HE1 -0.97 -0.04 -0.20 -0.04 10.20 8.95 1gaqA1 TRP 199 HE3 0.04 0.00 -0.13 -0.04 7.59 7.46 1gaqA1 TRP 199 HZ2 -1.25 -0.01 -0.12 -0.04 7.44 6.02 1gaqA1 TRP 199 HZ3 0.03 0.01 -0.16 -0.04 7.13 6.97 1gaqA1 TRP 199 HH2 -0.15 -0.04 -0.08 -0.04 7.19 6.88 1gaqA1 LEU 200 H -0.00 0.63 0.43 -0.55 8.37 8.88 1gaqA1 LEU 200 HA -0.02 0.24 1.16 -0.75 4.35 4.98 1gaqA1 LEU 200 HB2 0.01 0.05 -0.06 -0.04 1.64 1.60 1gaqA1 LEU 200 HB3 -0.15 -0.05 0.12 -0.04 1.64 1.52 1gaqA1 LEU 200 HG -0.06 -0.11 -0.33 -0.04 1.64 1.09 1gaqA1 LEU 200 HD13 -0.06 0.05 0.02 -0.04 0.93 0.90 1gaqA1 LEU 200 HD23 -0.42 -0.01 -0.12 -0.04 0.89 0.30 1gaqA1 PHE 201 H 0.09 0.81 0.38 -0.55 8.34 9.07 1gaqA1 PHE 201 HA 0.00 0.38 1.01 -0.75 4.62 5.26 1gaqA1 PHE 201 HB2 -0.14 -0.07 0.20 -0.04 3.15 3.09 1gaqA1 PHE 201 HB3 -0.05 -0.01 0.05 -0.04 3.06 3.00 1gaqA1 PHE 201 HD2 -0.23 -0.02 -0.27 -0.04 7.28 6.72 1gaqA1 PHE 201 HE2 -1.09 0.01 -0.28 -0.04 7.38 5.99 1gaqA1 PHE 201 HZ -1.56 0.01 -0.15 -0.04 7.32 5.58 1gaqA1 LEU 202 H 0.19 0.47 0.22 -0.55 8.37 8.70 1gaqA1 LEU 202 HA 0.15 0.41 1.20 -0.75 4.35 5.35 1gaqA1 LEU 202 HB2 0.16 0.06 -0.08 -0.04 1.64 1.74 1gaqA1 LEU 202 HB3 0.24 -0.05 0.09 -0.04 1.64 1.88 1gaqA1 LEU 202 HG 0.04 -0.11 -0.38 -0.04 1.64 1.15 1gaqA1 LEU 202 HD13 0.13 0.04 -0.11 -0.04 0.93 0.95 1gaqA1 LEU 202 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.85 1gaqA1 GLY 203 H 0.11 0.73 0.48 -0.55 8.43 9.21 1gaqA1 GLY 203 HA2 0.09 0.21 1.01 -0.51 4.01 4.81 1gaqA1 GLY 203 HA3 0.11 -0.12 0.47 -0.51 4.01 3.96 1gaqA1 VAL 204 H 0.03 0.44 0.19 -0.55 8.24 8.35 1gaqA1 VAL 204 HA 0.04 0.12 0.78 -0.75 4.13 4.32 1gaqA1 VAL 204 HB 0.00 0.03 0.11 -0.04 2.12 2.22 1gaqA1 VAL 204 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.67 1gaqA1 VAL 204 HG23 -0.04 -0.02 -0.28 -0.04 0.95 0.57 1gaqA1 PRO 205 HA -0.04 0.05 0.69 -0.51 4.44 4.64 1gaqA1 PRO 205 HB2 0.00 0.08 0.04 -0.04 2.28 2.37 1gaqA1 PRO 205 HB3 0.02 0.06 0.12 -0.04 2.02 2.17 1gaqA1 PRO 205 HG2 0.01 -0.03 0.16 -0.04 2.03 2.13 1gaqA1 PRO 205 HG3 0.02 0.09 0.12 -0.04 2.03 2.23 1gaqA1 PRO 205 HD2 0.02 0.13 0.28 -0.04 3.68 4.07 1gaqA1 PRO 205 HD3 0.03 0.14 0.21 -0.04 3.65 3.99 1gaqA1 THR 206 H -0.01 0.17 0.03 -0.55 8.28 7.92 1gaqA1 THR 206 HA -0.02 0.28 0.94 -0.75 4.39 4.84 1gaqA1 THR 206 HB -0.01 0.03 0.15 -0.04 4.32 4.45 1gaqA1 THR 206 HG23 -0.00 0.07 -0.19 -0.04 1.22 1.05 1gaqA1 SER 207 H -0.01 0.27 0.19 -0.55 8.46 8.36 1gaqA1 SER 207 HA -0.04 0.12 0.55 -0.75 4.49 4.37 1gaqA1 SER 207 HB2 -0.01 0.06 0.10 -0.04 3.95 4.07 1gaqA1 SER 207 HB3 0.00 0.08 0.14 -0.04 3.93 4.11 1gaqA1 SER 208 H -0.02 0.11 -0.06 -0.55 8.46 7.94 1gaqA1 SER 208 HA -0.04 0.15 0.49 -0.75 4.49 4.33 1gaqA1 SER 208 HB2 -0.03 -0.05 0.11 -0.04 3.95 3.93 1gaqA1 SER 208 HB3 -0.02 0.07 0.05 -0.04 3.93 3.98 1gaqA1 SER 209 H -0.04 0.11 -1.14 -0.55 8.46 6.84 1gaqA1 SER 209 HA -0.04 0.22 0.84 -0.75 4.49 4.75 1gaqA1 SER 209 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.92 1gaqA1 SER 209 HB3 -0.01 -0.02 0.14 -0.04 3.93 4.00 1gaqA1 LEU 210 H -0.08 0.35 -0.10 -0.55 8.37 8.00 1gaqA1 LEU 210 HA -0.12 -0.00 0.47 -0.75 4.35 3.94 1gaqA1 LEU 210 HB2 -0.11 0.14 0.18 -0.04 1.64 1.81 1gaqA1 LEU 210 HB3 -0.23 -0.05 -0.01 -0.04 1.64 1.30 1gaqA1 LEU 210 HG -0.13 0.02 0.10 -0.04 1.64 1.58 1gaqA1 LEU 210 HD13 -0.08 0.02 0.09 -0.04 0.93 0.92 1gaqA1 LEU 210 HD23 -0.65 -0.01 -0.03 -0.04 0.89 0.17 1gaqA1 LEU 211 H -0.02 0.15 0.09 -0.55 8.37 8.05 1gaqA1 LEU 211 HA -0.28 0.23 0.92 -0.75 4.35 4.47 1gaqA1 LEU 211 HB2 0.08 -0.02 0.05 -0.04 1.64 1.71 1gaqA1 LEU 211 HB3 -0.48 0.01 -0.07 -0.04 1.64 1.06 1gaqA1 LEU 211 HG -0.04 0.14 -0.16 -0.04 1.64 1.55 1gaqA1 LEU 211 HD13 0.08 -0.03 -0.17 -0.04 0.93 0.76 1gaqA1 LEU 211 HD23 -0.12 0.04 -0.22 -0.04 0.89 0.55 1gaqA1 TYR 212 H -0.35 0.25 0.10 -0.55 8.29 7.74 1gaqA1 TYR 212 HA -0.11 0.03 0.29 -0.75 4.56 4.01 1gaqA1 TYR 212 HB2 -0.57 0.21 0.17 -0.04 3.06 2.83 1gaqA1 TYR 212 HB3 -0.41 -0.04 0.14 -0.04 2.98 2.64 1gaqA1 TYR 212 HD2 0.04 0.07 -0.16 -0.04 7.15 7.05 1gaqA1 TYR 212 HE2 -0.13 -0.01 -0.12 -0.04 6.85 6.54 1gaqA1 LYS 213 H 0.03 0.14 -0.31 -0.55 8.42 7.72 1gaqA1 LYS 213 HA 0.45 0.12 0.21 -0.75 4.32 4.35 1gaqA1 LYS 213 HB2 0.29 0.08 -0.07 -0.04 1.87 2.13 1gaqA1 LYS 213 HB3 0.05 -0.01 -0.05 -0.04 1.79 1.73 1gaqA1 LYS 213 HG2 0.02 -0.02 0.00 -0.04 1.46 1.42 1gaqA1 LYS 213 HG3 0.08 0.01 -0.07 -0.04 1.46 1.44 1gaqA1 LYS 213 HD2 0.11 0.05 -0.07 -0.04 1.69 1.74 1gaqA1 LYS 213 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 1gaqA1 LYS 213 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1gaqA1 LYS 213 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 1gaqA1 GLU 214 H 0.05 0.09 -0.15 -0.55 8.60 8.05 1gaqA1 GLU 214 HA 0.07 0.11 0.30 -0.75 4.29 4.01 1gaqA1 GLU 214 HB2 0.03 -0.10 0.03 -0.04 2.09 2.01 1gaqA1 GLU 214 HB3 0.03 0.09 -0.07 -0.04 1.99 2.00 1gaqA1 GLU 214 HG2 0.01 0.07 -0.00 -0.04 2.34 2.37 1gaqA1 GLU 214 HG3 0.03 0.06 0.02 -0.04 2.34 2.40 1gaqA1 GLU 215 H 0.02 0.04 -0.35 -0.55 8.60 7.76 1gaqA1 GLU 215 HA 0.16 0.05 0.38 -0.75 4.29 4.13 1gaqA1 GLU 215 HB2 -0.23 0.18 0.13 -0.04 2.09 2.14 1gaqA1 GLU 215 HB3 0.04 0.04 -0.03 -0.04 1.99 2.00 1gaqA1 GLU 215 HG2 0.22 0.06 0.02 -0.04 2.34 2.59 1gaqA1 GLU 215 HG3 0.10 -0.11 0.02 -0.04 2.34 2.31 1gaqA1 PHE 216 H -0.16 0.52 -0.06 -0.55 8.34 8.09 1gaqA1 PHE 216 HA -0.07 0.02 0.38 -0.75 4.62 4.20 1gaqA1 PHE 216 HB2 0.30 0.04 0.01 -0.04 3.15 3.46 1gaqA1 PHE 216 HB3 0.32 -0.03 0.05 -0.04 3.06 3.36 1gaqA1 PHE 216 HD2 0.16 -0.05 -0.15 -0.04 7.28 7.19 1gaqA1 PHE 216 HE2 0.23 0.07 -0.06 -0.04 7.38 7.58 1gaqA1 PHE 216 HZ 0.23 -0.05 -0.11 -0.04 7.32 7.35 1gaqA1 GLY 217 H 0.16 0.36 -0.83 -0.55 8.43 7.58 1gaqA1 GLY 217 HA2 0.12 0.06 0.56 -0.51 4.01 4.24 1gaqA1 GLY 217 HA3 0.11 0.02 0.28 -0.51 4.01 3.91 1gaqA1 LYS 218 H 0.12 0.40 0.11 -0.55 8.42 8.49 1gaqA1 LYS 218 HA 0.04 0.08 0.45 -0.75 4.32 4.14 1gaqA1 LYS 218 HB2 0.26 0.07 0.11 -0.04 1.87 2.27 1gaqA1 LYS 218 HB3 -0.00 -0.00 0.05 -0.04 1.79 1.79 1gaqA1 LYS 218 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.39 1gaqA1 LYS 218 HG3 0.05 0.13 0.01 -0.04 1.46 1.61 1gaqA1 LYS 218 HD2 -0.24 0.01 -0.02 -0.04 1.69 1.40 1gaqA1 LYS 218 HD3 -0.13 0.02 -0.02 -0.04 1.68 1.51 1gaqA1 LYS 218 HE2 -0.04 -0.09 -0.14 -0.04 2.99 2.67 1gaqA1 LYS 218 HE3 -0.09 0.01 -0.05 -0.04 2.99 2.82 1gaqA1 MET 219 H 0.06 0.50 -0.11 -0.55 8.47 8.36 1gaqA1 MET 219 HA -0.20 0.06 0.39 -0.75 4.52 4.02 1gaqA1 MET 219 HB2 -0.41 0.01 0.04 -0.04 2.15 1.75 1gaqA1 MET 219 HB3 -1.14 0.04 -0.12 -0.04 2.03 0.77 1gaqA1 MET 219 HG2 -0.85 0.01 -0.05 -0.04 2.63 1.69 1gaqA1 MET 219 HG3 -1.32 0.01 -0.05 -0.04 2.56 1.17 1gaqA1 MET 219 HE3 -0.51 0.00 -0.21 -0.04 2.10 1.34 1gaqA1 LYS 220 H 0.01 0.26 -0.59 -0.55 8.42 7.56 1gaqA1 LYS 220 HA 0.08 0.06 0.25 -0.75 4.32 3.96 1gaqA1 LYS 220 HB2 0.21 0.01 0.10 -0.04 1.87 2.15 1gaqA1 LYS 220 HB3 0.07 0.14 0.10 -0.04 1.79 2.06 1gaqA1 LYS 220 HG2 -0.02 -0.07 0.08 -0.04 1.46 1.41 1gaqA1 LYS 220 HG3 -0.01 0.00 0.12 -0.04 1.46 1.54 1gaqA1 LYS 220 HD2 0.00 0.00 0.11 -0.04 1.69 1.76 1gaqA1 LYS 220 HD3 -0.05 -0.10 -0.06 -0.04 1.68 1.42 1gaqA1 LYS 220 HE2 -0.11 -0.08 0.08 -0.04 2.99 2.84 1gaqA1 LYS 220 HE3 -0.06 -0.03 0.13 -0.04 2.99 2.98 1gaqA1 GLU 221 H -0.04 0.13 -0.99 -0.55 8.60 7.16 1gaqA1 GLU 221 HA -0.01 0.17 0.90 -0.75 4.29 4.59 1gaqA1 GLU 221 HB2 0.01 0.08 0.09 -0.04 2.09 2.22 1gaqA1 GLU 221 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.91 1gaqA1 GLU 221 HG2 -0.00 -0.00 -0.03 -0.04 2.34 2.26 1gaqA1 GLU 221 HG3 0.01 0.08 -0.35 -0.04 2.34 2.03 1gaqA1 ARG 222 H -0.01 0.46 0.16 -0.55 8.46 8.51 1gaqA1 ARG 222 HA 0.03 0.01 0.40 -0.75 4.34 4.02 1gaqA1 ARG 222 HB2 0.09 0.09 0.14 -0.04 1.90 2.18 1gaqA1 ARG 222 HB3 0.08 0.04 -0.01 -0.04 1.80 1.86 1gaqA1 ARG 222 HG2 0.05 -0.05 0.05 -0.04 1.67 1.67 1gaqA1 ARG 222 HG3 0.17 -0.06 -0.07 -0.04 1.67 1.67 1gaqA1 ARG 222 HD2 0.17 0.08 0.01 -0.04 3.22 3.44 1gaqA1 ARG 222 HD3 0.08 -0.01 0.15 -0.04 3.22 3.41 1gaqA1 ALA 223 H -0.07 0.04 -0.80 -0.55 8.40 7.03 1gaqA1 ALA 223 HA 0.03 0.08 0.36 -0.75 4.34 4.05 1gaqA1 ALA 223 HB3 0.16 0.06 0.09 -0.04 1.41 1.68 1gaqA1 PRO 224 HA -0.03 0.08 0.35 -0.51 4.44 4.33 1gaqA1 PRO 224 HB2 -0.04 -0.03 0.13 -0.04 2.28 2.31 1gaqA1 PRO 224 HB3 -0.03 0.35 0.20 -0.04 2.02 2.50 1gaqA1 PRO 224 HG2 -0.02 -0.01 -0.04 -0.04 2.03 1.92 1gaqA1 PRO 224 HG3 -0.02 0.02 0.08 -0.04 2.03 2.08 1gaqA1 PRO 224 HD2 -0.00 0.12 0.04 -0.04 3.68 3.80 1gaqA1 PRO 224 HD3 -0.02 0.24 -0.04 -0.04 3.65 3.79 1gaqA1 GLU 225 H 0.01 0.01 -0.77 -0.55 8.60 7.30 1gaqA1 GLU 225 HA -0.04 0.14 0.72 -0.75 4.29 4.35 1gaqA1 GLU 225 HB2 -0.00 0.04 -0.00 -0.04 2.09 2.08 1gaqA1 GLU 225 HB3 -0.03 0.01 0.03 -0.04 1.99 1.97 1gaqA1 GLU 225 HG2 -0.01 -0.08 -0.12 -0.04 2.34 2.09 1gaqA1 GLU 225 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.28 1gaqA1 ASN 226 H 0.08 0.26 0.07 -0.55 8.53 8.40 1gaqA1 ASN 226 HA 0.05 0.26 0.91 -0.75 4.76 5.23 1gaqA1 ASN 226 HB2 0.48 0.01 0.06 -0.04 2.88 3.39 1gaqA1 ASN 226 HB3 0.16 0.00 0.01 -0.04 2.79 2.93 1gaqA1 ASN 226 HD21 -0.20 -0.05 -0.04 -0.04 7.03 6.69 1gaqA1 ASN 226 HD22 -0.57 -0.07 -0.28 -0.04 7.74 6.78 1gaqA1 PHE 227 H 0.10 0.22 0.03 -0.55 8.34 8.15 1gaqA1 PHE 227 HA 0.07 0.29 1.03 -0.75 4.62 5.26 1gaqA1 PHE 227 HB2 -0.65 0.03 -0.11 -0.04 3.15 2.39 1gaqA1 PHE 227 HB3 -0.30 -0.01 -0.15 -0.04 3.06 2.55 1gaqA1 PHE 227 HD2 -0.03 0.06 -0.09 -0.04 7.28 7.18 1gaqA1 PHE 227 HE2 -0.02 0.02 -0.09 -0.04 7.38 7.24 1gaqA1 PHE 227 HZ -0.24 -0.09 -0.09 -0.04 7.32 6.86 1gaqA1 ARG 228 H -1.39 0.33 0.14 -0.55 8.46 6.99 1gaqA1 ARG 228 HA -0.58 0.07 0.58 -0.75 4.34 3.64 1gaqA1 ARG 228 HB2 -0.64 0.19 -0.38 -0.04 1.90 1.02 1gaqA1 ARG 228 HB3 -1.08 -0.08 0.01 -0.04 1.80 0.61 1gaqA1 ARG 228 HG2 -1.31 -0.08 -0.18 -0.04 1.67 0.07 1gaqA1 ARG 228 HG3 -0.68 0.04 0.01 -0.04 1.67 0.99 1gaqA1 ARG 228 HD2 -0.82 0.10 -0.09 -0.04 3.22 2.37 1gaqA1 ARG 228 HD3 -2.06 -0.05 -0.13 -0.04 3.22 0.94 1gaqA1 VAL 229 H -0.53 0.23 0.15 -0.55 8.24 7.53 1gaqA1 VAL 229 HA -0.44 0.20 1.15 -0.75 4.13 4.28 1gaqA1 VAL 229 HB -0.28 0.02 -0.02 -0.04 2.12 1.80 1gaqA1 VAL 229 HG13 -0.19 0.01 0.05 -0.04 0.97 0.81 1gaqA1 VAL 229 HG23 -0.29 -0.04 -0.23 -0.04 0.95 0.36 1gaqA1 ASP 230 H -0.32 0.67 0.29 -0.55 8.40 8.49 1gaqA1 ASP 230 HA -0.21 0.13 0.97 -0.75 4.63 4.77 1gaqA1 ASP 230 HB2 -0.77 -0.00 0.14 -0.04 2.71 2.04 1gaqA1 ASP 230 HB3 -0.05 0.02 -0.02 -0.04 2.70 2.61 1gaqA1 TYR 231 H -0.09 0.17 0.12 -0.55 8.29 7.94 1gaqA1 TYR 231 HA 0.04 0.11 0.71 -0.75 4.56 4.66 1gaqA1 TYR 231 HB2 0.04 0.04 0.07 -0.04 3.06 3.16 1gaqA1 TYR 231 HB3 0.05 -0.09 0.07 -0.04 2.98 2.97 1gaqA1 TYR 231 HD2 0.05 0.01 -0.10 -0.04 7.15 7.07 1gaqA1 TYR 231 HE2 0.11 0.02 -0.10 -0.04 6.85 6.84 1gaqA1 ALA 232 H 0.16 0.34 0.18 -0.55 8.40 8.53 1gaqA1 ALA 232 HA 0.10 0.19 0.56 -0.75 4.34 4.44 1gaqA1 ALA 232 HB3 0.13 -0.01 -0.32 -0.04 1.41 1.17 1gaqA1 VAL 233 H 0.06 0.18 -0.12 -0.55 8.24 7.81 1gaqA1 VAL 233 HA -0.01 0.22 0.47 -0.75 4.13 4.05 1gaqA1 VAL 233 HB 0.01 0.11 0.05 -0.04 2.12 2.26 1gaqA1 VAL 233 HG13 -0.02 -0.11 -0.25 -0.04 0.97 0.56 1gaqA1 VAL 233 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 1gaqA1 SER 234 H -0.09 0.44 0.48 -0.55 8.46 8.76 1gaqA1 SER 234 HA -0.29 0.29 0.17 -0.75 4.49 3.91 1gaqA1 SER 234 HB2 -0.86 -0.06 -0.06 -0.04 3.95 2.93 1gaqA1 SER 234 HB3 -0.40 -0.07 0.10 -0.04 3.93 3.52 1gaqA1 ARG 235 H -0.08 0.22 -0.17 -0.55 8.46 7.88 1gaqA1 ARG 235 HA -0.07 0.16 0.89 -0.75 4.34 4.56 1gaqA1 ARG 235 HB2 -0.04 -0.09 0.11 -0.04 1.90 1.84 1gaqA1 ARG 235 HB3 -0.03 0.21 0.23 -0.04 1.80 2.17 1gaqA1 ARG 235 HG2 -0.01 -0.00 -0.13 -0.04 1.67 1.48 1gaqA1 ARG 235 HG3 -0.02 0.01 0.11 -0.04 1.67 1.73 1gaqA1 ARG 235 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 1gaqA1 ARG 235 HD3 -0.00 0.01 0.01 -0.04 3.22 3.19 1gaqA1 GLU 236 H -0.03 0.14 -0.03 -0.55 8.60 8.13 1gaqA1 GLU 236 HA -0.01 0.21 0.86 -0.75 4.29 4.59 1gaqA1 GLU 236 HB2 -0.00 -0.06 0.19 -0.04 2.09 2.18 1gaqA1 GLU 236 HB3 0.00 0.03 0.21 -0.04 1.99 2.19 1gaqA1 GLU 236 HG2 -0.01 0.08 -0.01 -0.04 2.34 2.37 1gaqA1 GLU 236 HG3 -0.01 -0.05 -0.07 -0.04 2.34 2.17 1gaqA1 GLN 237 H -0.03 0.30 -0.44 -0.55 8.47 7.76 1gaqA1 GLN 237 HA 0.00 0.05 0.46 -0.75 4.36 4.12 1gaqA1 GLN 237 HB2 -0.01 0.16 -0.27 -0.04 2.15 1.99 1gaqA1 GLN 237 HB3 0.01 -0.05 -0.16 -0.04 2.02 1.78 1gaqA1 GLN 237 HG2 0.03 -0.00 0.08 -0.04 2.40 2.46 1gaqA1 GLN 237 HG3 0.02 0.49 0.32 -0.04 2.39 3.18 1gaqA1 GLN 237 HE21 0.09 -0.14 -0.04 -0.04 6.97 6.83 1gaqA1 GLN 237 HE22 0.04 0.15 0.02 -0.04 7.69 7.85 1gaqA1 THR 238 H 0.00 0.32 0.15 -0.55 8.28 8.20 1gaqA1 THR 238 HA -0.00 0.25 0.66 -0.75 4.39 4.55 1gaqA1 THR 238 HB 0.00 -0.14 -0.26 -0.04 4.32 3.88 1gaqA1 THR 238 HG23 -0.01 -0.01 -0.40 -0.04 1.22 0.76 1gaqA1 ASN 239 H 0.01 0.27 -0.07 -0.55 8.53 8.19 1gaqA1 ASN 239 HA 0.00 0.23 0.77 -0.75 4.76 5.00 1gaqA1 ASN 239 HB2 -0.01 0.03 0.14 -0.04 2.88 3.00 1gaqA1 ASN 239 HB3 0.01 0.05 -0.04 -0.04 2.79 2.76 1gaqA1 ASN 239 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1gaqA1 ASN 239 HD22 -0.00 0.10 0.04 -0.04 7.74 7.83 1gaqA1 ALA 240 H -0.00 0.10 0.07 -0.55 8.40 8.03 1gaqA1 ALA 240 HA -0.00 0.14 0.38 -0.75 4.34 4.10 1gaqA1 ALA 240 HB3 -0.01 0.02 0.17 -0.04 1.41 1.54 1gaqA1 ALA 241 H 0.00 0.12 0.05 -0.55 8.40 8.02 1gaqA1 ALA 241 HA 0.00 0.16 0.40 -0.75 4.34 4.14 1gaqA1 ALA 241 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 1gaqA1 GLY 242 H 0.01 0.94 0.03 -0.55 8.43 8.86 1gaqA1 GLY 242 HA2 0.01 0.07 0.15 -0.51 4.01 3.72 1gaqA1 GLY 242 HA3 0.01 0.02 0.27 -0.51 4.01 3.79 1gaqA1 GLU 243 H 0.02 -0.11 -0.88 -0.55 8.60 7.09 1gaqA1 GLU 243 HA 0.04 0.10 0.50 -0.75 4.29 4.18 1gaqA1 GLU 243 HB2 0.03 -0.15 -0.04 -0.04 2.09 1.89 1gaqA1 GLU 243 HB3 0.06 0.04 -0.02 -0.04 1.99 2.02 1gaqA1 GLU 243 HG2 0.03 0.05 -0.01 -0.04 2.34 2.37 1gaqA1 GLU 243 HG3 0.02 0.18 -0.16 -0.04 2.34 2.33 1gaqA1 ARG 244 H 0.07 0.10 0.18 -0.55 8.46 8.26 1gaqA1 ARG 244 HA -0.04 0.22 0.45 -0.75 4.34 4.22 1gaqA1 ARG 244 HB2 0.13 -0.16 0.14 -0.04 1.90 1.97 1gaqA1 ARG 244 HB3 -0.34 0.15 0.04 -0.04 1.80 1.61 1gaqA1 ARG 244 HG2 -0.04 0.14 0.14 -0.04 1.67 1.87 1gaqA1 ARG 244 HG3 0.04 -0.03 0.15 -0.04 1.67 1.79 1gaqA1 ARG 244 HD2 0.04 -0.00 0.06 -0.04 3.22 3.27 1gaqA1 ARG 244 HD3 0.15 -0.10 0.05 -0.04 3.22 3.28 1gaqA1 MET 245 H -0.07 0.90 0.22 -0.55 8.47 8.98 1gaqA1 MET 245 HA 0.03 -0.04 0.36 -0.75 4.52 4.11 1gaqA1 MET 245 HB2 0.00 -0.02 -0.50 -0.04 2.15 1.59 1gaqA1 MET 245 HB3 -0.03 0.05 -0.19 -0.04 2.03 1.82 1gaqA1 MET 245 HG2 0.04 0.04 -0.20 -0.04 2.63 2.48 1gaqA1 MET 245 HG3 0.05 -0.11 -0.31 -0.04 2.56 2.15 1gaqA1 MET 245 HE3 0.03 0.01 -0.26 -0.04 2.10 1.83 1gaqA1 TYR 246 H 0.17 0.19 0.24 -0.55 8.29 8.34 1gaqA1 TYR 246 HA 0.04 0.25 0.73 -0.75 4.56 4.83 1gaqA1 TYR 246 HB2 0.02 0.04 0.13 -0.04 3.06 3.21 1gaqA1 TYR 246 HB3 0.02 -0.17 0.10 -0.04 2.98 2.90 1gaqA1 TYR 246 HD2 0.02 0.03 0.02 -0.04 7.15 7.19 1gaqA1 TYR 246 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 1gaqA1 ILE 247 H 0.24 0.19 0.17 -0.55 8.25 8.30 1gaqA1 ILE 247 HA 0.15 0.16 0.25 -0.75 4.18 3.99 1gaqA1 ILE 247 HB 0.12 0.02 0.15 -0.04 1.89 2.14 1gaqA1 ILE 247 HG12 0.05 0.00 -0.14 -0.04 1.49 1.36 1gaqA1 ILE 247 HG13 0.02 -0.00 -0.45 -0.04 1.21 0.74 1gaqA1 ILE 247 HG23 0.12 -0.02 0.08 -0.04 0.93 1.07 1gaqA1 ILE 247 HD13 0.11 0.04 -0.04 -0.04 0.88 0.95 1gaqA1 GLN 248 H 0.13 -0.01 -0.46 -0.55 8.47 7.57 1gaqA1 GLN 248 HA -0.03 0.21 0.60 -0.75 4.36 4.39 1gaqA1 GLN 248 HB2 -0.01 0.10 -0.20 -0.04 2.15 2.00 1gaqA1 GLN 248 HB3 -0.00 0.03 -0.13 -0.04 2.02 1.88 1gaqA1 GLN 248 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.33 1gaqA1 GLN 248 HG3 0.09 -0.13 -0.05 -0.04 2.39 2.26 1gaqA1 GLN 248 HE21 -0.10 0.07 -0.02 -0.04 6.97 6.88 1gaqA1 GLN 248 HE22 -0.20 -0.00 -0.01 -0.04 7.69 7.44 1gaqA1 THR 249 H 0.14 0.10 -0.17 -0.55 8.28 7.80 1gaqA1 THR 249 HA 0.05 0.12 0.51 -0.75 4.39 4.31 1gaqA1 THR 249 HB 0.11 -0.03 0.19 -0.04 4.32 4.56 1gaqA1 THR 249 HG23 0.06 0.06 -0.10 -0.04 1.22 1.20 1gaqA1 ARG 250 H 0.13 0.48 -0.28 -0.55 8.46 8.23 1gaqA1 ARG 250 HA 0.14 0.09 0.35 -0.75 4.34 4.16 1gaqA1 ARG 250 HB2 0.18 0.01 -0.12 -0.04 1.90 1.93 1gaqA1 ARG 250 HB3 0.29 0.08 -0.08 -0.04 1.80 2.05 1gaqA1 ARG 250 HG2 0.24 0.08 -0.28 -0.04 1.67 1.66 1gaqA1 ARG 250 HG3 0.51 -0.02 -0.34 -0.04 1.67 1.78 1gaqA1 ARG 250 HD2 0.30 -0.00 -0.07 -0.04 3.22 3.41 1gaqA1 ARG 250 HD3 0.22 -0.08 0.02 -0.04 3.22 3.34 1gaqA1 MET 251 H 0.08 0.15 -0.36 -0.55 8.47 7.80 1gaqA1 MET 251 HA 0.17 0.10 0.26 -0.75 4.52 4.29 1gaqA1 MET 251 HB2 -0.15 0.06 0.03 -0.04 2.15 2.05 1gaqA1 MET 251 HB3 -0.28 -0.00 -0.05 -0.04 2.03 1.66 1gaqA1 MET 251 HG2 -1.70 0.02 -0.05 -0.04 2.63 0.85 1gaqA1 MET 251 HG3 -0.50 0.15 0.06 -0.04 2.56 2.24 1gaqA1 MET 251 HE3 -0.13 0.09 -0.12 -0.04 2.10 1.90 1gaqA1 ALA 252 H 0.03 0.16 -0.80 -0.55 8.40 7.24 1gaqA1 ALA 252 HA -0.02 0.05 0.41 -0.75 4.34 4.02 1gaqA1 ALA 252 HB3 -0.01 0.08 0.11 -0.04 1.41 1.55 1gaqA1 GLU 253 H -0.03 0.38 -0.24 -0.55 8.60 8.16 1gaqA1 GLU 253 HA -0.12 0.03 0.36 -0.75 4.29 3.81 1gaqA1 GLU 253 HB2 -0.45 0.15 0.04 -0.04 2.09 1.79 1gaqA1 GLU 253 HB3 -0.33 -0.02 0.13 -0.04 1.99 1.73 1gaqA1 GLU 253 HG2 -0.08 -0.08 0.04 -0.04 2.34 2.18 1gaqA1 GLU 253 HG3 -0.05 0.12 0.12 -0.04 2.34 2.49 1gaqA1 TYR 254 H 0.08 0.32 -0.81 -0.55 8.29 7.33 1gaqA1 TYR 254 HA 0.15 0.18 0.88 -0.75 4.56 5.01 1gaqA1 TYR 254 HB2 0.10 0.08 -0.05 -0.04 3.06 3.14 1gaqA1 TYR 254 HB3 0.33 -0.08 0.08 -0.04 2.98 3.27 1gaqA1 TYR 254 HD2 0.31 0.01 -0.08 -0.04 7.15 7.35 1gaqA1 TYR 254 HE2 0.16 -0.01 -0.08 -0.04 6.85 6.87 1gaqA1 LYS 255 H 0.06 0.41 -0.07 -0.55 8.42 8.26 1gaqA1 LYS 255 HA 0.05 0.00 0.33 -0.75 4.32 3.94 1gaqA1 LYS 255 HB2 -0.03 -0.02 0.08 -0.04 1.87 1.86 1gaqA1 LYS 255 HB3 -0.02 -0.01 0.23 -0.04 1.79 1.95 1gaqA1 LYS 255 HG2 0.00 0.20 0.13 -0.04 1.46 1.75 1gaqA1 LYS 255 HG3 0.00 -0.05 -0.09 -0.04 1.46 1.27 1gaqA1 LYS 255 HD2 -0.06 -0.03 0.00 -0.04 1.69 1.56 1gaqA1 LYS 255 HD3 -0.04 -0.05 0.10 -0.04 1.68 1.65 1gaqA1 LYS 255 HE2 -0.03 0.04 -0.00 -0.04 2.99 2.96 1gaqA1 LYS 255 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1gaqA1 GLU 256 H 0.10 0.08 -0.55 -0.55 8.60 7.69 1gaqA1 GLU 256 HA 0.13 0.10 0.47 -0.75 4.29 4.24 1gaqA1 GLU 256 HB2 0.12 -0.01 0.04 -0.04 2.09 2.19 1gaqA1 GLU 256 HB3 0.09 0.04 0.01 -0.04 1.99 2.09 1gaqA1 GLU 256 HG2 0.05 -0.02 -0.05 -0.04 2.34 2.29 1gaqA1 GLU 256 HG3 0.05 0.03 -0.02 -0.04 2.34 2.36 1gaqA1 GLU 257 H 0.21 0.16 0.04 -0.55 8.60 8.46 1gaqA1 GLU 257 HA 0.18 0.07 0.39 -0.75 4.29 4.17 1gaqA1 GLU 257 HB2 0.25 -0.02 0.11 -0.04 2.09 2.38 1gaqA1 GLU 257 HB3 0.39 0.05 0.13 -0.04 1.99 2.51 1gaqA1 GLU 257 HG2 0.36 0.01 -0.28 -0.04 2.34 2.39 1gaqA1 GLU 257 HG3 0.19 0.01 -0.01 -0.04 2.34 2.49 1gaqA1 LEU 258 H 0.21 0.59 -0.21 -0.55 8.37 8.41 1gaqA1 LEU 258 HA 0.12 0.03 0.28 -0.75 4.35 4.03 1gaqA1 LEU 258 HB2 0.08 0.06 -0.11 -0.04 1.64 1.63 1gaqA1 LEU 258 HB3 0.03 -0.02 -0.14 -0.04 1.64 1.47 1gaqA1 LEU 258 HG -0.33 -0.03 -0.09 -0.04 1.64 1.15 1gaqA1 LEU 258 HD13 -0.27 0.02 -0.14 -0.04 0.93 0.51 1gaqA1 LEU 258 HD23 -0.27 0.00 -0.15 -0.04 0.89 0.43 1gaqA1 TRP 259 H 0.30 0.52 -0.20 -0.55 7.97 8.04 1gaqA1 TRP 259 HA 0.04 -0.04 0.39 -0.75 4.62 4.26 1gaqA1 TRP 259 HB2 -0.01 0.04 0.15 -0.04 3.23 3.37 1gaqA1 TRP 259 HB3 0.02 0.13 0.12 -0.04 3.23 3.47 1gaqA1 TRP 259 HD1 0.02 0.03 -0.12 -0.04 7.22 7.10 1gaqA1 TRP 259 HE1 -0.01 -0.02 -0.03 -0.04 10.20 10.10 1gaqA1 TRP 259 HE3 -0.05 -0.02 0.01 -0.04 7.59 7.50 1gaqA1 TRP 259 HZ2 -0.12 -0.06 0.04 -0.04 7.44 7.26 1gaqA1 TRP 259 HZ3 0.09 -0.05 0.01 -0.04 7.13 7.14 1gaqA1 TRP 259 HH2 0.00 -0.06 0.00 -0.04 7.19 7.09 1gaqA1 GLU 260 H 0.18 0.39 -0.46 -0.55 8.60 8.16 1gaqA1 GLU 260 HA -0.05 0.05 0.43 -0.75 4.29 3.97 1gaqA1 GLU 260 HB2 0.11 0.12 0.12 -0.04 2.09 2.40 1gaqA1 GLU 260 HB3 0.06 -0.06 0.16 -0.04 1.99 2.12 1gaqA1 GLU 260 HG2 0.19 0.18 0.03 -0.04 2.34 2.70 1gaqA1 GLU 260 HG3 0.11 -0.07 -0.00 -0.04 2.34 2.34 1gaqA1 LEU 261 H -0.02 0.20 -0.78 -0.55 8.37 7.22 1gaqA1 LEU 261 HA 0.02 0.13 0.86 -0.75 4.35 4.61 1gaqA1 LEU 261 HB2 0.09 0.11 0.08 -0.04 1.64 1.87 1gaqA1 LEU 261 HB3 0.10 -0.10 0.04 -0.04 1.64 1.64 1gaqA1 LEU 261 HG 0.14 0.38 -0.16 -0.04 1.64 1.96 1gaqA1 LEU 261 HD13 0.29 -0.06 -0.12 -0.04 0.93 1.00 1gaqA1 LEU 261 HD23 0.11 0.02 -0.10 -0.04 0.89 0.88 1gaqA1 LEU 262 H -0.10 0.26 0.08 -0.55 8.37 8.07 1gaqA1 LEU 262 HA -0.02 0.07 0.39 -0.75 4.35 4.04 1gaqA1 LEU 262 HB2 -0.26 0.07 0.19 -0.04 1.64 1.60 1gaqA1 LEU 262 HB3 -0.13 -0.03 0.24 -0.04 1.64 1.67 1gaqA1 LEU 262 HG 0.17 -0.07 -0.01 -0.04 1.64 1.69 1gaqA1 LEU 262 HD13 0.29 -0.00 -0.00 -0.04 0.93 1.17 1gaqA1 LEU 262 HD23 0.09 0.04 -0.09 -0.04 0.89 0.89 1gaqA1 LYS 263 H -0.09 0.43 -0.82 -0.55 8.42 7.39 1gaqA1 LYS 263 HA -0.02 0.10 0.53 -0.75 4.32 4.18 1gaqA1 LYS 263 HB2 -0.05 -0.05 0.14 -0.04 1.87 1.86 1gaqA1 LYS 263 HB3 -0.21 0.07 -0.20 -0.04 1.79 1.41 1gaqA1 LYS 263 HG2 -0.19 0.01 -0.37 -0.04 1.46 0.86 1gaqA1 LYS 263 HG3 -0.08 -0.00 -0.23 -0.04 1.46 1.11 1gaqA1 LYS 263 HD2 -0.08 -0.05 -0.04 -0.04 1.69 1.47 1gaqA1 LYS 263 HD3 -0.30 0.02 -0.10 -0.04 1.68 1.26 1gaqA1 LYS 263 HE2 -0.09 0.04 -0.07 -0.04 2.99 2.82 1gaqA1 LYS 263 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 1gaqA1 LYS 264 H -0.04 0.42 0.25 -0.55 8.42 8.49 1gaqA1 LYS 264 HA -0.01 0.17 0.99 -0.75 4.32 4.71 1gaqA1 LYS 264 HB2 -0.00 0.08 0.04 -0.04 1.87 1.94 1gaqA1 LYS 264 HB3 0.01 -0.05 0.15 -0.04 1.79 1.86 1gaqA1 LYS 264 HG2 0.01 -0.11 0.06 -0.04 1.46 1.38 1gaqA1 LYS 264 HG3 0.01 0.05 0.10 -0.04 1.46 1.58 1gaqA1 LYS 264 HD2 0.02 0.07 0.04 -0.04 1.69 1.78 1gaqA1 LYS 264 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 1gaqA1 LYS 264 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 1gaqA1 LYS 264 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 1gaqA1 ASP 265 H -0.01 0.17 0.15 -0.55 8.40 8.16 1gaqA1 ASP 265 HA -0.07 0.11 0.33 -0.75 4.63 4.25 1gaqA1 ASP 265 HB2 0.01 -0.03 0.11 -0.04 2.71 2.75 1gaqA1 ASP 265 HB3 0.00 0.04 0.08 -0.04 2.70 2.79 1gaqA1 ASN 266 H 0.01 -0.01 -0.58 -0.55 8.53 7.40 1gaqA1 ASN 266 HA 0.13 0.31 1.03 -0.75 4.76 5.47 1gaqA1 ASN 266 HB2 0.19 -0.05 0.22 -0.04 2.88 3.20 1gaqA1 ASN 266 HB3 0.11 -0.01 -0.05 -0.04 2.79 2.80 1gaqA1 ASN 266 HD21 0.07 0.03 0.02 -0.04 7.03 7.12 1gaqA1 ASN 266 HD22 0.12 0.00 0.19 -0.04 7.74 8.01 1gaqA1 THR 267 H -0.08 0.55 0.02 -0.55 8.28 8.23 1gaqA1 THR 267 HA 0.18 0.08 0.88 -0.75 4.39 4.77 1gaqA1 THR 267 HB 0.00 0.04 0.21 -0.04 4.32 4.53 1gaqA1 THR 267 HG23 0.11 -0.05 -0.24 -0.04 1.22 1.01 1gaqA1 TYR 268 H 0.41 0.56 0.09 -0.55 8.29 8.80 1gaqA1 TYR 268 HA 0.09 0.16 1.10 -0.75 4.56 5.16 1gaqA1 TYR 268 HB2 0.33 0.01 0.22 -0.04 3.06 3.57 1gaqA1 TYR 268 HB3 0.26 0.06 0.03 -0.04 2.98 3.29 1gaqA1 TYR 268 HD2 0.12 0.28 -0.02 -0.04 7.15 7.49 1gaqA1 TYR 268 HE2 0.08 -0.08 0.02 -0.04 6.85 6.82 1gaqA1 VAL 269 H 0.08 0.80 0.30 -0.55 8.24 8.86 1gaqA1 VAL 269 HA 0.05 0.09 0.82 -0.75 4.13 4.35 1gaqA1 VAL 269 HB -0.09 0.11 0.24 -0.04 2.12 2.34 1gaqA1 VAL 269 HG13 -0.75 -0.05 -0.15 -0.04 0.97 -0.02 1gaqA1 VAL 269 HG23 0.12 -0.02 -0.04 -0.04 0.95 0.96 1gaqA1 TYR 270 H -0.05 0.61 0.38 -0.55 8.29 8.68 1gaqA1 TYR 270 HA -0.09 0.18 0.90 -0.75 4.56 4.79 1gaqA1 TYR 270 HB2 -0.12 -0.00 0.12 -0.04 3.06 3.02 1gaqA1 TYR 270 HB3 0.34 -0.03 -0.04 -0.04 2.98 3.21 1gaqA1 TYR 270 HD2 0.16 -0.00 -0.26 -0.04 7.15 7.01 1gaqA1 TYR 270 HE2 0.27 0.16 -0.15 -0.04 6.85 7.08 1gaqA1 MET 271 H -0.05 0.65 0.30 -0.55 8.47 8.82 1gaqA1 MET 271 HA 0.04 0.34 1.03 -0.75 4.52 5.18 1gaqA1 MET 271 HB2 -0.37 0.01 -0.14 -0.04 2.15 1.60 1gaqA1 MET 271 HB3 -0.14 -0.08 0.02 -0.04 2.03 1.78 1gaqA1 MET 271 HG2 -0.00 -0.07 -0.22 -0.04 2.63 2.30 1gaqA1 MET 271 HG3 -0.05 0.04 -0.05 -0.04 2.56 2.46 1gaqA1 MET 271 HE3 0.02 0.02 -0.11 -0.04 2.10 2.00 1gaqA1 CYS 272 H 0.16 0.44 0.27 -0.55 8.50 8.81 1gaqA1 CYS 272 HA 0.03 0.05 0.47 -0.75 4.58 4.38 1gaqA1 CYS 272 HB2 -0.07 0.17 -0.08 -0.04 2.97 2.95 1gaqA1 CYS 272 HB3 -0.28 0.10 -0.01 -0.04 2.97 2.74 1gaqA1 GLY 273 H -0.13 0.39 0.37 -0.55 8.43 8.51 1gaqA1 GLY 273 HA2 -0.28 0.03 0.38 -0.51 4.01 3.63 1gaqA1 GLY 273 HA3 -0.11 0.17 1.06 -0.51 4.01 4.62 1gaqA1 LEU 274 H -0.19 0.20 0.16 -0.55 8.37 8.00 1gaqA1 LEU 274 HA -0.33 0.14 0.49 -0.75 4.35 3.90 1gaqA1 LEU 274 HB2 -0.05 -0.08 0.13 -0.04 1.64 1.60 1gaqA1 LEU 274 HB3 -0.06 0.12 0.05 -0.04 1.64 1.72 1gaqA1 LEU 274 HG -0.04 -0.02 0.07 -0.04 1.64 1.61 1gaqA1 LEU 274 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 1gaqA1 LEU 274 HD23 -0.04 -0.00 0.06 -0.04 0.89 0.86 1gaqA1 LYS 275 H -0.19 0.97 0.33 -0.55 8.42 8.97 1gaqA1 LYS 275 HA -0.06 -0.10 0.42 -0.75 4.32 3.82 1gaqA1 LYS 275 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.82 1gaqA1 LYS 275 HB3 -0.05 -0.01 0.03 -0.04 1.79 1.73 1gaqA1 LYS 275 HG2 -0.03 0.10 0.13 -0.04 1.46 1.62 1gaqA1 LYS 275 HG3 -0.02 -0.02 -0.12 -0.04 1.46 1.27 1gaqA1 LYS 275 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1gaqA1 LYS 275 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1gaqA1 LYS 275 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1gaqA1 LYS 275 HE3 0.01 0.04 -0.00 -0.04 2.99 2.99 1gaqA1 GLY 276 H -0.01 -0.08 0.20 -0.55 8.43 8.00 1gaqA1 GLY 276 HA2 -0.01 0.04 0.40 -0.51 4.01 3.93 1gaqA1 GLY 276 HA3 -0.02 0.32 0.79 -0.51 4.01 4.59 1gaqA1 MET 277 H -0.02 0.60 0.06 -0.55 8.47 8.56 1gaqA1 MET 277 HA -0.01 0.07 0.50 -0.75 4.52 4.33 1gaqA1 MET 277 HB2 0.02 -0.02 0.05 -0.04 2.15 2.16 1gaqA1 MET 277 HB3 0.02 0.03 0.07 -0.04 2.03 2.10 1gaqA1 MET 277 HG2 -0.01 -0.04 -0.11 -0.04 2.63 2.42 1gaqA1 MET 277 HG3 -0.03 0.21 -0.03 -0.04 2.56 2.67 1gaqA1 MET 277 HE3 0.03 0.05 -0.29 -0.04 2.10 1.85 1gaqA1 GLU 278 H 0.02 -0.22 -0.48 -0.55 8.60 7.38 1gaqA1 GLU 278 HA 0.10 0.21 0.49 -0.75 4.29 4.34 1gaqA1 GLU 278 HB2 0.07 0.02 -0.03 -0.04 2.09 2.11 1gaqA1 GLU 278 HB3 0.05 -0.06 0.00 -0.04 1.99 1.95 1gaqA1 GLU 278 HG2 0.13 0.02 -0.22 -0.04 2.34 2.23 1gaqA1 GLU 278 HG3 0.23 0.05 -0.00 -0.04 2.34 2.57 1gaqA1 LYS 279 H 0.03 0.22 -0.19 -0.55 8.42 7.93 1gaqA1 LYS 279 HA 0.09 0.12 0.41 -0.75 4.32 4.19 1gaqA1 LYS 279 HB2 0.03 0.01 0.11 -0.04 1.87 1.98 1gaqA1 LYS 279 HB3 0.01 0.02 0.17 -0.04 1.79 1.95 1gaqA1 LYS 279 HG2 0.05 -0.04 -0.19 -0.04 1.46 1.24 1gaqA1 LYS 279 HG3 0.05 0.04 -0.00 -0.04 1.46 1.51 1gaqA1 LYS 279 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 1gaqA1 LYS 279 HD3 -0.00 0.03 0.01 -0.04 1.68 1.67 1gaqA1 LYS 279 HE2 -0.04 0.05 -0.02 -0.04 2.99 2.94 1gaqA1 LYS 279 HE3 -0.03 -0.09 0.00 -0.04 2.99 2.83 1gaqA1 GLY 280 H -0.00 0.23 -0.05 -0.55 8.43 8.05 1gaqA1 GLY 280 HA2 -0.01 0.08 0.32 -0.51 4.01 3.89 1gaqA1 GLY 280 HA3 -0.03 0.04 0.24 -0.51 4.01 3.76 1gaqA1 ILE 281 H 0.04 0.22 -0.44 -0.55 8.25 7.52 1gaqA1 ILE 281 HA -0.00 0.03 0.29 -0.75 4.18 3.74 1gaqA1 ILE 281 HB 0.17 0.07 0.03 -0.04 1.89 2.11 1gaqA1 ILE 281 HG12 -0.03 -0.04 -0.05 -0.04 1.49 1.33 1gaqA1 ILE 281 HG13 0.02 0.07 0.03 -0.04 1.21 1.29 1gaqA1 ILE 281 HG23 0.23 0.01 -0.18 -0.04 0.93 0.95 1gaqA1 ILE 281 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.71 1gaqA1 ASP 282 H 0.16 0.45 -0.19 -0.55 8.40 8.27 1gaqA1 ASP 282 HA 0.11 0.05 0.46 -0.75 4.63 4.49 1gaqA1 ASP 282 HB2 0.25 0.14 0.19 -0.04 2.71 3.24 1gaqA1 ASP 282 HB3 0.54 -0.09 0.02 -0.04 2.70 3.13 1gaqA1 ASP 283 H 0.06 0.55 -0.18 -0.55 8.40 8.28 1gaqA1 ASP 283 HA 0.03 -0.01 0.46 -0.75 4.63 4.36 1gaqA1 ASP 283 HB2 0.00 0.11 0.20 -0.04 2.71 2.98 1gaqA1 ASP 283 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.61 1gaqA1 ILE 284 H -0.06 0.60 -0.05 -0.55 8.25 8.19 1gaqA1 ILE 284 HA -0.09 0.07 0.54 -0.75 4.18 3.94 1gaqA1 ILE 284 HB -0.09 -0.00 0.08 -0.04 1.89 1.85 1gaqA1 ILE 284 HG12 -0.07 0.07 0.09 -0.04 1.49 1.54 1gaqA1 ILE 284 HG13 -0.14 0.08 -0.32 -0.04 1.21 0.79 1gaqA1 ILE 284 HG23 -0.04 0.03 -0.05 -0.04 0.93 0.82 1gaqA1 ILE 284 HD13 -0.08 -0.03 -0.08 -0.04 0.88 0.65 1gaqA1 MET 285 H -0.23 0.16 -0.72 -0.55 8.47 7.13 1gaqA1 MET 285 HA -0.44 0.16 0.74 -0.75 4.52 4.22 1gaqA1 MET 285 HB2 -0.61 0.32 0.13 -0.04 2.15 1.96 1gaqA1 MET 285 HB3 -1.68 -0.02 0.10 -0.04 2.03 0.39 1gaqA1 MET 285 HG2 -3.08 -0.02 -0.04 -0.04 2.63 -0.56 1gaqA1 MET 285 HG3 -1.73 -0.06 0.03 -0.04 2.56 0.75 1gaqA1 MET 285 HE3 0.00 0.01 0.04 -0.04 2.10 2.12 1gaqA1 VAL 286 H -0.16 0.64 0.13 -0.55 8.24 8.31 1gaqA1 VAL 286 HA 0.15 -0.12 0.57 -0.75 4.13 3.97 1gaqA1 VAL 286 HB -0.00 0.09 0.22 -0.04 2.12 2.38 1gaqA1 VAL 286 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.84 1gaqA1 VAL 286 HG23 0.28 0.09 0.07 -0.04 0.95 1.35 1gaqA1 SER 287 H -0.11 0.39 -0.06 -0.55 8.46 8.14 1gaqA1 SER 287 HA -0.11 0.06 0.28 -0.75 4.49 3.97 1gaqA1 SER 287 HB2 -0.08 0.03 0.12 -0.04 3.95 3.98 1gaqA1 SER 287 HB3 -0.12 0.03 0.01 -0.04 3.93 3.80 1gaqA1 LEU 288 H -0.27 0.11 -0.62 -0.55 8.37 7.04 1gaqA1 LEU 288 HA -0.35 0.08 0.39 -0.75 4.35 3.71 1gaqA1 LEU 288 HB2 -0.29 0.07 0.11 -0.04 1.64 1.50 1gaqA1 LEU 288 HB3 -0.49 0.04 0.13 -0.04 1.64 1.27 1gaqA1 LEU 288 HG -1.26 -0.01 -0.14 -0.04 1.64 0.19 1gaqA1 LEU 288 HD13 -0.31 -0.01 0.01 -0.04 0.93 0.58 1gaqA1 LEU 288 HD23 0.01 0.00 0.07 -0.04 0.89 0.92 1gaqA1 ALA 289 H -0.43 0.45 -0.09 -0.55 8.40 7.79 1gaqA1 ALA 289 HA -0.92 0.06 0.67 -0.75 4.34 3.40 1gaqA1 ALA 289 HB3 0.05 -0.03 0.12 -0.04 1.41 1.51 1gaqA1 GLU 290 H -0.13 0.83 0.17 -0.55 8.60 8.93 1gaqA1 GLU 290 HA -0.05 0.16 0.29 -0.75 4.29 3.94 1gaqA1 GLU 290 HB2 -0.04 -0.20 0.15 -0.04 2.09 1.96 1gaqA1 GLU 290 HB3 -0.08 0.05 -0.02 -0.04 1.99 1.90 1gaqA1 GLU 290 HG2 -0.06 0.06 0.13 -0.04 2.34 2.43 1gaqA1 GLU 290 HG3 -0.04 -0.05 0.06 -0.04 2.34 2.26 1gaqA1 LYS 291 H -0.21 -0.03 -1.60 -0.55 8.42 6.02 1gaqA1 LYS 291 HA -0.09 0.11 0.82 -0.75 4.32 4.40 1gaqA1 LYS 291 HB2 -0.15 0.09 -0.09 -0.04 1.87 1.68 1gaqA1 LYS 291 HB3 -0.22 0.14 -0.03 -0.04 1.79 1.64 1gaqA1 LYS 291 HG2 -0.09 -0.01 0.04 -0.04 1.46 1.36 1gaqA1 LYS 291 HG3 -0.08 -0.04 0.09 -0.04 1.46 1.38 1gaqA1 LYS 291 HD2 -0.08 -0.07 0.00 -0.04 1.69 1.50 1gaqA1 LYS 291 HD3 -0.11 -0.01 -0.02 -0.04 1.68 1.50 1gaqA1 LYS 291 HE2 -0.20 0.13 0.00 -0.04 2.99 2.89 1gaqA1 LYS 291 HE3 -0.12 -0.02 -0.03 -0.04 2.99 2.79 1gaqA1 ASP 292 H -0.16 0.52 0.15 -0.55 8.40 8.36 1gaqA1 ASP 292 HA -0.02 0.14 0.97 -0.75 4.63 4.96 1gaqA1 ASP 292 HB2 -0.07 -0.06 0.29 -0.04 2.71 2.83 1gaqA1 ASP 292 HB3 0.15 -0.05 0.06 -0.04 2.70 2.82 1gaqA1 GLY 293 H 0.04 0.09 0.23 -0.55 8.43 8.24 1gaqA1 GLY 293 HA2 0.02 0.16 0.75 -0.51 4.01 4.43 1gaqA1 GLY 293 HA3 0.02 -0.10 0.39 -0.51 4.01 3.82 1gaqA1 ILE 294 H -0.01 0.05 0.05 -0.55 8.25 7.78 1gaqA1 ILE 294 HA 0.01 0.13 0.31 -0.75 4.18 3.88 1gaqA1 ILE 294 HB 0.03 -0.13 0.15 -0.04 1.89 1.89 1gaqA1 ILE 294 HG12 0.10 0.09 -0.48 -0.04 1.49 1.15 1gaqA1 ILE 294 HG13 0.07 0.00 -0.16 -0.04 1.21 1.08 1gaqA1 ILE 294 HG23 0.01 0.02 0.03 -0.04 0.93 0.95 1gaqA1 ILE 294 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.69 1gaqA1 ASP 295 H 0.03 0.10 0.10 -0.55 8.40 8.08 1gaqA1 ASP 295 HA 0.05 0.18 0.61 -0.75 4.63 4.71 1gaqA1 ASP 295 HB2 -0.05 -0.02 0.07 -0.04 2.71 2.67 1gaqA1 ASP 295 HB3 -0.02 0.12 0.11 -0.04 2.70 2.86 1gaqA1 TRP 296 H 0.28 0.24 0.16 -0.55 7.97 8.10 1gaqA1 TRP 296 HA 0.19 0.12 0.27 -0.75 4.62 4.44 1gaqA1 TRP 296 HB2 0.05 0.16 -0.03 -0.04 3.23 3.37 1gaqA1 TRP 296 HB3 0.13 -0.10 0.11 -0.04 3.23 3.32 1gaqA1 TRP 296 HD1 0.24 -0.02 -0.01 -0.04 7.22 7.39 1gaqA1 TRP 296 HE1 -0.18 -0.03 -0.04 -0.04 10.20 9.91 1gaqA1 TRP 296 HE3 0.39 0.01 0.01 -0.04 7.59 7.96 1gaqA1 TRP 296 HZ2 -1.86 0.00 -0.07 -0.04 7.44 5.46 1gaqA1 TRP 296 HZ3 0.19 0.11 -0.07 -0.04 7.13 7.32 1gaqA1 TRP 296 HH2 -0.59 0.07 -0.06 -0.04 7.19 6.57 1gaqA1 PHE 297 H 0.37 0.07 -0.25 -0.55 8.34 7.97 1gaqA1 PHE 297 HA -0.61 0.04 0.36 -0.75 4.62 3.64 1gaqA1 PHE 297 HB2 -0.08 -0.02 0.08 -0.04 3.15 3.08 1gaqA1 PHE 297 HB3 -0.15 0.07 -0.03 -0.04 3.06 2.91 1gaqA1 PHE 297 HD2 -0.06 -0.04 0.00 -0.04 7.28 7.13 1gaqA1 PHE 297 HE2 0.08 0.01 -0.02 -0.04 7.38 7.41 1gaqA1 PHE 297 HZ 0.03 -0.00 -0.02 -0.04 7.32 7.29 1gaqA1 ASP 298 H 0.06 0.22 -0.02 -0.55 8.40 8.11 1gaqA1 ASP 298 HA -0.07 0.06 0.43 -0.75 4.63 4.30 1gaqA1 ASP 298 HB2 0.03 0.00 0.13 -0.04 2.71 2.84 1gaqA1 ASP 298 HB3 0.02 0.04 0.01 -0.04 2.70 2.72 1gaqA1 TYR 299 H -0.02 0.44 -0.51 -0.55 8.29 7.65 1gaqA1 TYR 299 HA -0.09 0.09 0.58 -0.75 4.56 4.38 1gaqA1 TYR 299 HB2 0.13 -0.07 -0.10 -0.04 3.06 2.98 1gaqA1 TYR 299 HB3 0.03 0.13 0.07 -0.04 2.98 3.16 1gaqA1 TYR 299 HD2 0.42 -0.04 0.02 -0.04 7.15 7.51 1gaqA1 TYR 299 HE2 -0.17 0.05 0.03 -0.04 6.85 6.72 1gaqA1 LYS 300 H -0.89 0.52 0.07 -0.55 8.42 7.56 1gaqA1 LYS 300 HA -1.02 0.05 0.44 -0.75 4.32 3.04 1gaqA1 LYS 300 HB2 -2.10 -0.03 0.07 -0.04 1.87 -0.23 1gaqA1 LYS 300 HB3 -0.95 0.16 0.13 -0.04 1.79 1.08 1gaqA1 LYS 300 HG2 -0.64 -0.01 -0.07 -0.04 1.46 0.71 1gaqA1 LYS 300 HG3 -1.60 -0.01 0.05 -0.04 1.46 -0.14 1gaqA1 LYS 300 HD2 -0.60 0.02 -0.04 -0.04 1.69 1.03 1gaqA1 LYS 300 HD3 -0.43 -0.00 -0.04 -0.04 1.68 1.17 1gaqA1 LYS 300 HE2 -0.96 0.01 -0.05 -0.04 2.99 1.94 1gaqA1 LYS 300 HE3 -0.98 -0.01 -0.04 -0.04 2.99 1.92 1gaqA1 LYS 301 H -0.35 0.27 -0.53 -0.55 8.42 7.25 1gaqA1 LYS 301 HA -0.20 0.05 0.42 -0.75 4.32 3.83 1gaqA1 LYS 301 HB2 -0.17 -0.05 0.07 -0.04 1.87 1.69 1gaqA1 LYS 301 HB3 -0.12 0.30 0.09 -0.04 1.79 2.02 1gaqA1 LYS 301 HG2 -0.08 0.03 -0.15 -0.04 1.46 1.22 1gaqA1 LYS 301 HG3 -0.09 -0.03 0.04 -0.04 1.46 1.34 1gaqA1 LYS 301 HD2 -0.07 -0.06 0.01 -0.04 1.69 1.53 1gaqA1 LYS 301 HD3 -0.05 0.03 0.01 -0.04 1.68 1.63 1gaqA1 LYS 301 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 1gaqA1 LYS 301 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1gaqA1 GLN 302 H -0.21 0.30 -0.31 -0.55 8.47 7.71 1gaqA1 GLN 302 HA -0.08 0.10 0.55 -0.75 4.36 4.18 1gaqA1 GLN 302 HB2 -0.15 0.11 0.08 -0.04 2.15 2.15 1gaqA1 GLN 302 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 1gaqA1 GLN 302 HG2 0.06 0.07 0.24 -0.04 2.40 2.73 1gaqA1 GLN 302 HG3 0.11 -0.05 0.05 -0.04 2.39 2.46 1gaqA1 GLN 302 HE21 -0.04 -0.09 -0.05 -0.04 6.97 6.76 1gaqA1 GLN 302 HE22 -0.04 1.00 0.25 -0.04 7.69 8.87 1gaqA1 LEU 303 H -0.34 0.30 -0.21 -0.55 8.37 7.57 1gaqA1 LEU 303 HA -0.17 0.15 0.48 -0.75 4.35 4.06 1gaqA1 LEU 303 HB2 -0.22 0.05 0.17 -0.04 1.64 1.59 1gaqA1 LEU 303 HB3 -0.00 -0.03 -0.11 -0.04 1.64 1.45 1gaqA1 LEU 303 HG -0.69 0.19 0.03 -0.04 1.64 1.13 1gaqA1 LEU 303 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1gaqA1 LEU 303 HD23 -0.29 0.05 -0.06 -0.04 0.89 0.54 1gaqA1 LYS 304 H -0.15 0.70 0.04 -0.55 8.42 8.47 1gaqA1 LYS 304 HA 0.02 -0.14 0.36 -0.75 4.32 3.81 1gaqA1 LYS 304 HB2 -0.09 0.07 0.10 -0.04 1.87 1.91 1gaqA1 LYS 304 HB3 -0.02 -0.03 0.12 -0.04 1.79 1.82 1gaqA1 LYS 304 HG2 0.12 0.24 0.19 -0.04 1.46 1.96 1gaqA1 LYS 304 HG3 -0.09 0.11 0.17 -0.04 1.46 1.62 1gaqA1 LYS 304 HD2 -0.14 -0.03 -0.04 -0.04 1.69 1.43 1gaqA1 LYS 304 HD3 -0.02 -0.03 0.05 -0.04 1.68 1.64 1gaqA1 LYS 304 HE2 0.22 0.05 0.06 -0.04 2.99 3.28 1gaqA1 LYS 304 HE3 -0.11 -0.04 -0.00 -0.04 2.99 2.80 1gaqA1 ARG 305 H -0.08 0.05 -1.36 -0.55 8.46 6.52 1gaqA1 ARG 305 HA -0.03 0.02 0.45 -0.75 4.34 4.03 1gaqA1 ARG 305 HB2 -0.06 0.42 0.12 -0.04 1.90 2.34 1gaqA1 ARG 305 HB3 -0.03 -0.04 -0.02 -0.04 1.80 1.67 1gaqA1 ARG 305 HG2 -0.05 0.16 0.10 -0.04 1.67 1.84 1gaqA1 ARG 305 HG3 -0.04 -0.08 0.08 -0.04 1.67 1.59 1gaqA1 ARG 305 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.18 1gaqA1 ARG 305 HD3 -0.02 0.02 0.09 -0.04 3.22 3.26 1gaqA1 GLY 306 H -0.05 0.41 -0.06 -0.55 8.43 8.18 1gaqA1 GLY 306 HA2 0.00 0.16 0.75 -0.51 4.01 4.41 1gaqA1 GLY 306 HA3 -0.04 -0.00 0.35 -0.51 4.01 3.80 1gaqA1 ASP 307 H 0.01 0.31 -0.59 -0.55 8.40 7.57 1gaqA1 ASP 307 HA 0.04 -0.01 0.24 -0.75 4.63 4.15 1gaqA1 ASP 307 HB2 0.21 0.12 0.06 -0.04 2.71 3.05 1gaqA1 ASP 307 HB3 0.12 0.02 0.11 -0.04 2.70 2.91 1gaqA1 GLN 308 H 0.00 0.21 -0.27 -0.55 8.47 7.87 1gaqA1 GLN 308 HA 0.00 0.26 0.98 -0.75 4.36 4.84 1gaqA1 GLN 308 HB2 -0.06 -0.11 -0.01 -0.04 2.15 1.93 1gaqA1 GLN 308 HB3 -0.05 0.02 0.21 -0.04 2.02 2.16 1gaqA1 GLN 308 HG2 -0.66 0.09 -0.10 -0.04 2.40 1.69 1gaqA1 GLN 308 HG3 -0.25 0.12 -0.37 -0.04 2.39 1.84 1gaqA1 GLN 308 HE21 -0.16 -0.03 -0.08 -0.04 6.97 6.65 1gaqA1 GLN 308 HE22 -0.38 0.01 -0.11 -0.04 7.69 7.16 1gaqA1 TRP 309 H 0.11 0.08 -0.25 -0.55 7.97 7.36 1gaqA1 TRP 309 HA -0.06 0.22 0.68 -0.75 4.62 4.70 1gaqA1 TRP 309 HB2 -0.04 0.04 -0.20 -0.04 3.23 2.99 1gaqA1 TRP 309 HB3 -0.09 -0.03 0.12 -0.04 3.23 3.18 1gaqA1 TRP 309 HD1 -0.04 -0.02 -0.15 -0.04 7.22 6.96 1gaqA1 TRP 309 HE1 0.05 -0.08 -0.13 -0.04 10.20 9.99 1gaqA1 TRP 309 HE3 0.15 0.11 -0.04 -0.04 7.59 7.76 1gaqA1 TRP 309 HZ2 0.21 -0.08 -0.12 -0.04 7.44 7.41 1gaqA1 TRP 309 HZ3 0.14 0.03 -0.07 -0.04 7.13 7.19 1gaqA1 TRP 309 HH2 0.08 -0.02 -0.13 -0.04 7.19 7.08 1gaqA1 ASN 310 H -0.36 0.60 0.05 -0.55 8.53 8.27 1gaqA1 ASN 310 HA -0.01 0.08 0.89 -0.75 4.76 4.97 1gaqA1 ASN 310 HB2 -0.30 0.01 0.10 -0.04 2.88 2.65 1gaqA1 ASN 310 HB3 -0.04 0.02 -0.08 -0.04 2.79 2.64 1gaqA1 ASN 310 HD21 -0.16 0.18 -0.45 -0.04 7.03 6.55 1gaqA1 ASN 310 HD22 -0.52 0.18 -0.13 -0.04 7.74 7.23 1gaqA1 VAL 311 H 0.04 0.18 0.17 -0.55 8.24 8.08 1gaqA1 VAL 311 HA -0.03 0.26 0.98 -0.75 4.13 4.58 1gaqA1 VAL 311 HB 0.09 0.02 0.04 -0.04 2.12 2.23 1gaqA1 VAL 311 HG13 0.06 -0.05 -0.08 -0.04 0.97 0.85 1gaqA1 VAL 311 HG23 0.17 0.02 -0.19 -0.04 0.95 0.90 1gaqA1 GLU 312 H 0.04 0.19 -0.07 -0.55 8.60 8.21 1gaqA1 GLU 312 HA 0.06 0.09 0.53 -0.75 4.29 4.21 1gaqA1 GLU 312 HB2 0.05 0.12 -0.13 -0.04 2.09 2.08 1gaqA1 GLU 312 HB3 0.05 0.04 0.21 -0.04 1.99 2.24 1gaqA1 GLU 312 HG2 0.11 -0.08 -0.02 -0.04 2.34 2.30 1gaqA1 GLU 312 HG3 0.05 0.00 0.07 -0.04 2.34 2.42 1gaqA1 VAL 313 H 0.06 0.16 0.10 -0.55 8.24 8.01 1gaqA1 VAL 313 HA -0.12 0.12 0.92 -0.75 4.13 4.29 1gaqA1 VAL 313 HB -0.08 -0.04 0.06 -0.04 2.12 2.02 1gaqA1 VAL 313 HG13 -0.01 -0.04 -0.19 -0.04 0.97 0.69 1gaqA1 VAL 313 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.91 1gaqA1 TYR 314 H -0.49 0.53 0.27 -0.55 8.29 8.05 1gaqA1 TYR 314 HA -0.01 0.22 0.53 -0.75 4.56 4.54 1gaqA1 TYR 314 HB2 -0.03 0.02 0.06 -0.04 3.06 3.07 1gaqA1 TYR 314 HB3 -0.03 0.15 -0.16 -0.04 2.98 2.91 1gaqA1 TYR 314 HD2 -0.02 0.05 -0.20 -0.04 7.15 6.94 1gaqA1 TYR 314 HE2 -0.00 0.04 0.01 -0.04 6.85 6.86