============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 9 0.840 -17.002 48.274 12.497 -99.200 -91.000 PHE 14 1.000 -15.727 59.087 9.859 -99.200 -91.000 PHE 18 1.000 -10.414 63.877 2.901 -99.200 -91.000 PHE 36 1.000 6.818 63.538 9.096 -99.200 -91.000 HIS 42 0.900 15.934 60.574 1.529 -99.200 -91.000 TYR 51 0.840 11.062 71.426 2.969 -99.200 -91.000 TYR 58 0.840 6.336 68.066 4.444 -99.200 -91.000 TRP 64 1.040 2.542 66.703 18.024 -99.200 -91.000 TRP6 64 1.020 2.047 65.117 16.344 -99.200 -91.000 PHE 77 1.000 3.307 71.747 19.352 -99.200 -91.000 TRP 82 1.040 -8.925 68.646 8.061 -99.200 -91.000 TRP6 82 1.020 -11.036 69.659 7.743 -99.200 -91.000 TYR 90 0.840 -19.989 52.080 10.499 -99.200 -91.000 PHE 95 1.000 -3.457 52.158 6.028 -99.200 -91.000 TYR 98 0.840 4.546 50.691 -2.809 -99.200 -91.000 TYR 99 0.840 8.319 42.942 -0.996 -99.200 -91.000 HIS 107 0.900 27.357 35.769 -11.011 -99.200 -91.000 PHE 113 1.000 19.882 30.180 -5.705 -99.200 -91.000 TYR 115 0.840 12.889 27.963 -11.312 -99.200 -91.000 TYR 118 0.840 16.616 33.861 -20.682 -99.200 -91.000 TYR 134 0.840 8.663 30.131 -18.299 -99.200 -91.000 TYR 142 0.840 21.553 36.068 -26.702 -99.200 -91.000 TYR 146 0.840 21.751 29.952 -14.898 -99.200 -91.000 PHE 154 1.000 3.821 37.730 -14.183 -99.200 -91.000 TYR 163 0.840 16.695 47.853 -6.648 -99.200 -91.000 PHE 166 1.000 24.390 37.799 -9.386 -99.200 -91.000 PHE 174 1.000 17.239 49.044 -10.757 -99.200 -91.000 PHE 175 1.000 21.013 42.473 -13.603 -99.200 -91.000 TYR 177 0.840 11.322 47.349 -21.486 -99.200 -91.000 HIS 183 0.900 5.216 35.462 -29.320 -99.200 -91.000 TYR 185 0.840 0.820 43.855 -21.441 -99.200 -91.000 HIS 210 0.900 -0.275 33.788 0.511 -99.200 -91.000 TRP 211 1.040 -2.832 31.087 -7.226 -99.200 -91.000 TRP6 211 1.020 -1.471 29.911 -8.756 -99.200 -91.000 HIS 215 0.900 -1.633 27.565 -5.862 -99.200 -91.000 PHE 230 1.000 11.281 35.802 -20.834 -99.200 -91.000 PHE 232 1.000 14.199 39.098 -24.075 -99.200 -91.000 PHE 233 1.000 14.146 42.360 -16.674 -99.200 -91.000 PHE 238 1.000 21.245 50.987 -4.944 -99.200 -91.000 PHE 281 1.000 -6.399 43.486 13.227 -99.200 -91.000 TYR 285 0.840 -5.666 48.400 14.846 -99.200 -91.000 HIS 303 0.900 -5.970 50.442 -2.163 -99.200 -91.000 PHE 304 1.000 -3.938 56.911 2.335 -99.200 -91.000 TYR 307 0.840 9.274 51.486 -0.297 -99.200 -91.000 HIS 316 0.900 8.120 37.178 5.534 -99.200 -91.000 TRP 320 1.040 -1.302 37.192 1.638 -99.200 -91.000 TRP6 320 1.020 -3.194 35.832 1.208 -99.200 -91.000 TYR 321 0.840 -5.729 38.766 3.642 -99.200 -91.000 HIS 323 0.900 -4.459 42.794 5.941 -99.200 -91.000 TYR 324 0.840 -10.521 47.245 5.233 -99.200 -91.000 TRP 328 1.040 -7.475 60.956 12.879 -99.200 -91.000 TRP6 328 1.020 -6.760 58.839 13.637 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gaeA1 LYS 24 HA -0.24 -0.01 0.16 -0.75 4.32 3.47 2gaeA1 LYS 24 HB2 -0.32 -0.04 0.07 -0.04 1.87 1.54 2gaeA1 LYS 24 HB3 -0.87 0.00 0.01 -0.04 1.79 0.89 2gaeA1 LYS 24 HG2 -0.53 0.02 0.00 -0.04 1.46 0.91 2gaeA1 LYS 24 HG3 -0.27 -0.02 0.02 -0.04 1.46 1.15 2gaeA1 LYS 24 HD2 -0.32 -0.02 -0.00 -0.04 1.69 1.30 2gaeA1 LYS 24 HD3 -0.85 0.00 -0.02 -0.04 1.68 0.77 2gaeA1 LYS 24 HE2 -0.49 0.02 -0.01 -0.04 2.99 2.47 2gaeA1 LYS 24 HE3 -0.16 -0.02 -0.00 -0.04 2.99 2.77 2gaeA1 PRO 25 HA 0.02 0.04 0.28 -0.51 4.44 4.28 2gaeA1 PRO 25 HB2 0.03 -0.11 0.00 -0.04 2.28 2.15 2gaeA1 PRO 25 HB3 0.00 0.05 0.09 -0.04 2.02 2.13 2gaeA1 PRO 25 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.01 2gaeA1 PRO 25 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 2gaeA1 PRO 25 HD2 -0.00 0.08 0.11 -0.04 3.68 3.82 2gaeA1 PRO 25 HD3 -0.04 0.20 0.16 -0.04 3.65 3.93 2gaeA1 THR 26 H 0.08 0.04 0.24 -0.55 8.28 8.08 2gaeA1 THR 26 HA 0.13 0.24 0.84 -0.75 4.39 4.84 2gaeA1 THR 26 HB 0.18 0.07 0.11 -0.04 4.32 4.64 2gaeA1 THR 26 HG23 0.17 0.04 -0.13 -0.04 1.22 1.26 2gaeA1 ASP 27 H 0.09 0.01 0.14 -0.55 8.40 8.09 2gaeA1 ASP 27 HA 0.17 0.11 0.31 -0.75 4.63 4.47 2gaeA1 ASP 27 HB2 0.07 -0.06 0.17 -0.04 2.71 2.84 2gaeA1 ASP 27 HB3 0.08 0.06 0.00 -0.04 2.70 2.80 2gaeA1 ARG 28 H 0.09 -0.01 -0.45 -0.55 8.46 7.54 2gaeA1 ARG 28 HA 0.24 0.21 0.85 -0.75 4.34 4.88 2gaeA1 ARG 28 HB2 0.21 -0.07 -0.03 -0.04 1.90 1.97 2gaeA1 ARG 28 HB3 0.16 0.09 0.17 -0.04 1.80 2.19 2gaeA1 ARG 28 HG2 0.16 0.12 0.03 -0.04 1.67 1.93 2gaeA1 ARG 28 HG3 0.10 -0.12 -0.24 -0.04 1.67 1.37 2gaeA1 ARG 28 HD2 0.05 -0.08 -0.05 -0.04 3.22 3.10 2gaeA1 ARG 28 HD3 0.13 0.05 -0.06 -0.04 3.22 3.29 2gaeA1 GLY 29 H -0.28 0.36 -0.07 -0.55 8.43 7.89 2gaeA1 GLY 29 HA2 -1.83 0.00 0.29 -0.51 4.01 1.96 2gaeA1 GLY 29 HA3 -0.54 0.22 0.90 -0.51 4.01 4.08 2gaeA1 GLN 30 H -0.06 -0.15 -0.10 -0.55 8.47 7.61 2gaeA1 GLN 30 HA -0.18 0.03 0.31 -0.75 4.36 3.76 2gaeA1 GLN 30 HB2 -0.03 0.07 0.19 -0.04 2.15 2.34 2gaeA1 GLN 30 HB3 -0.42 0.06 0.00 -0.04 2.02 1.62 2gaeA1 GLN 30 HG2 -0.30 0.04 -0.06 -0.04 2.40 2.04 2gaeA1 GLN 30 HG3 -0.42 0.00 -0.12 -0.04 2.39 1.81 2gaeA1 GLN 30 HE21 0.04 -0.07 -0.14 -0.04 6.97 6.76 2gaeA1 GLN 30 HE22 -0.22 0.07 -0.11 -0.04 7.69 7.39 2gaeA1 GLN 31 H -0.42 0.21 0.20 -0.55 8.47 7.91 2gaeA1 GLN 31 HA -0.11 0.16 0.70 -0.75 4.36 4.36 2gaeA1 GLN 31 HB2 -0.13 0.02 -0.00 -0.04 2.15 2.00 2gaeA1 GLN 31 HB3 -0.04 -0.16 0.07 -0.04 2.02 1.85 2gaeA1 GLN 31 HG2 0.09 0.17 -0.12 -0.04 2.40 2.50 2gaeA1 GLN 31 HG3 -0.03 0.17 -0.21 -0.04 2.39 2.28 2gaeA1 GLN 31 HE21 0.14 -0.03 -0.01 -0.04 6.97 7.03 2gaeA1 GLN 31 HE22 0.21 0.05 -0.01 -0.04 7.69 7.90 2gaeA1 TYR 32 H 0.10 0.14 0.10 -0.55 8.29 8.08 2gaeA1 TYR 32 HA 0.11 0.27 0.90 -0.75 4.56 5.09 2gaeA1 TYR 32 HB2 -0.03 0.00 0.06 -0.04 3.06 3.04 2gaeA1 TYR 32 HB3 -0.05 0.02 0.14 -0.04 2.98 3.05 2gaeA1 TYR 32 HD2 -0.49 -0.01 -0.11 -0.04 7.15 6.50 2gaeA1 TYR 32 HE2 -0.30 0.04 -0.23 -0.04 6.85 6.32 2gaeA1 LYS 33 H 0.09 0.17 0.01 -0.55 8.42 8.13 2gaeA1 LYS 33 HA 0.11 0.16 0.53 -0.75 4.32 4.37 2gaeA1 LYS 33 HB2 0.09 0.05 0.03 -0.04 1.87 2.01 2gaeA1 LYS 33 HB3 0.08 0.02 0.13 -0.04 1.79 1.98 2gaeA1 LYS 33 HG2 0.09 0.03 -0.03 -0.04 1.46 1.51 2gaeA1 LYS 33 HG3 0.07 -0.11 0.05 -0.04 1.46 1.44 2gaeA1 LYS 33 HD2 0.06 0.04 -0.00 -0.04 1.69 1.75 2gaeA1 LYS 33 HD3 0.07 0.00 0.01 -0.04 1.68 1.72 2gaeA1 LYS 33 HE2 0.08 -0.00 -0.00 -0.04 2.99 3.03 2gaeA1 LYS 33 HE3 0.09 0.01 0.01 -0.04 2.99 3.06 2gaeA1 ASP 34 H 0.17 0.16 -0.21 -0.55 8.40 7.97 2gaeA1 ASP 34 HA 0.09 0.20 0.82 -0.75 4.63 4.99 2gaeA1 ASP 34 HB2 0.27 0.12 -0.04 -0.04 2.71 3.02 2gaeA1 ASP 34 HB3 0.17 -0.01 0.08 -0.04 2.70 2.90 2gaeA1 GLY 35 H 0.13 0.12 -0.25 -0.55 8.43 7.88 2gaeA1 GLY 35 HA2 0.07 0.02 0.27 -0.51 4.01 3.86 2gaeA1 GLY 35 HA3 -0.05 0.05 0.45 -0.51 4.01 3.95 2gaeA1 LYS 36 H -0.14 0.14 0.17 -0.55 8.42 8.04 2gaeA1 LYS 36 HA -0.23 0.31 0.91 -0.75 4.32 4.56 2gaeA1 LYS 36 HB2 -0.10 -0.09 0.11 -0.04 1.87 1.74 2gaeA1 LYS 36 HB3 -0.14 0.04 -0.08 -0.04 1.79 1.57 2gaeA1 LYS 36 HG2 -0.24 -0.02 -0.15 -0.04 1.46 1.01 2gaeA1 LYS 36 HG3 -0.09 -0.05 -0.03 -0.04 1.46 1.25 2gaeA1 LYS 36 HD2 -0.86 0.21 0.07 -0.04 1.69 1.08 2gaeA1 LYS 36 HD3 -0.66 -0.04 -0.02 -0.04 1.68 0.92 2gaeA1 LYS 36 HE2 -0.15 0.05 -0.04 -0.04 2.99 2.80 2gaeA1 LYS 36 HE3 -0.18 0.03 0.03 -0.04 2.99 2.82 2gaeA1 PHE 37 H 0.15 0.57 0.29 -0.55 8.34 8.79 2gaeA1 PHE 37 HA -0.06 0.06 0.57 -0.75 4.62 4.44 2gaeA1 PHE 37 HB2 -0.11 -0.06 0.09 -0.04 3.15 3.03 2gaeA1 PHE 37 HB3 -0.07 0.11 -0.06 -0.04 3.06 3.00 2gaeA1 PHE 37 HD2 -0.07 0.16 -0.20 -0.04 7.28 7.13 2gaeA1 PHE 37 HE2 -0.01 0.04 -0.38 -0.04 7.38 6.98 2gaeA1 PHE 37 HZ -0.03 -0.03 -0.19 -0.04 7.32 7.02 2gaeA1 THR 38 H 0.04 0.05 0.21 -0.55 8.28 8.03 2gaeA1 THR 38 HA 0.01 0.21 0.87 -0.75 4.39 4.72 2gaeA1 THR 38 HB 0.01 -0.01 0.05 -0.04 4.32 4.33 2gaeA1 THR 38 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 2gaeA1 GLN 39 H 0.10 0.02 0.14 -0.55 8.47 8.18 2gaeA1 GLN 39 HA 0.03 0.23 0.85 -0.75 4.36 4.72 2gaeA1 GLN 39 HB2 0.13 0.06 0.08 -0.04 2.15 2.39 2gaeA1 GLN 39 HB3 0.07 0.02 0.09 -0.04 2.02 2.17 2gaeA1 GLN 39 HG2 0.07 -0.04 -0.02 -0.04 2.40 2.37 2gaeA1 GLN 39 HG3 0.11 -0.08 0.10 -0.04 2.39 2.48 2gaeA1 GLN 39 HE21 0.15 -0.02 0.05 -0.04 6.97 7.11 2gaeA1 GLN 39 HE22 0.10 -0.01 0.04 -0.04 7.69 7.78 2gaeA1 PRO 40 HA -0.24 0.02 0.40 -0.51 4.44 4.12 2gaeA1 PRO 40 HB2 -0.50 0.06 0.00 -0.04 2.28 1.81 2gaeA1 PRO 40 HB3 -0.35 -0.01 0.09 -0.04 2.02 1.71 2gaeA1 PRO 40 HG2 -0.04 0.06 0.09 -0.04 2.03 2.09 2gaeA1 PRO 40 HG3 -0.09 0.05 0.07 -0.04 2.03 2.02 2gaeA1 PRO 40 HD2 0.05 0.10 0.21 -0.04 3.68 4.00 2gaeA1 PRO 40 HD3 0.00 0.16 0.25 -0.04 3.65 4.02 2gaeA1 PHE 41 H 0.15 0.17 -0.13 -0.55 8.34 7.98 2gaeA1 PHE 41 HA 0.18 0.36 0.83 -0.75 4.62 5.23 2gaeA1 PHE 41 HB2 0.09 -0.04 -0.00 -0.04 3.15 3.16 2gaeA1 PHE 41 HB3 0.33 -0.01 -0.08 -0.04 3.06 3.26 2gaeA1 PHE 41 HD2 0.04 0.01 -0.12 -0.04 7.28 7.16 2gaeA1 PHE 41 HE2 -0.01 0.00 -0.07 -0.04 7.38 7.27 2gaeA1 PHE 41 HZ -0.03 0.05 -0.10 -0.04 7.32 7.20 2gaeA1 SER 42 H 0.46 0.52 0.15 -0.55 8.46 9.04 2gaeA1 SER 42 HA 0.38 0.07 0.62 -0.75 4.49 4.81 2gaeA1 SER 42 HB2 0.07 0.11 -0.02 -0.04 3.95 4.07 2gaeA1 SER 42 HB3 0.16 -0.01 0.09 -0.04 3.93 4.13 2gaeA1 LEU 43 H -0.16 0.11 0.11 -0.55 8.37 7.88 2gaeA1 LEU 43 HA -0.75 0.13 0.51 -0.75 4.35 3.49 2gaeA1 LEU 43 HB2 -0.84 -0.05 0.14 -0.04 1.64 0.85 2gaeA1 LEU 43 HB3 -0.38 -0.01 0.01 -0.04 1.64 1.22 2gaeA1 LEU 43 HG -1.39 -0.02 -0.02 -0.04 1.64 0.16 2gaeA1 LEU 43 HD13 -0.27 -0.01 -0.06 -0.04 0.93 0.55 2gaeA1 LEU 43 HD23 -0.71 0.07 0.00 -0.04 0.89 0.21 2gaeA1 VAL 44 H -0.17 0.48 0.36 -0.55 8.24 8.36 2gaeA1 VAL 44 HA -0.06 0.17 0.81 -0.75 4.13 4.29 2gaeA1 VAL 44 HB 0.04 -0.04 0.04 -0.04 2.12 2.12 2gaeA1 VAL 44 HG13 0.16 0.03 -0.08 -0.04 0.97 1.04 2gaeA1 VAL 44 HG23 0.12 0.02 -0.23 -0.04 0.95 0.83 2gaeA1 ASN 45 H -0.06 0.12 0.12 -0.55 8.53 8.17 2gaeA1 ASN 45 HA -0.11 0.11 0.64 -0.75 4.76 4.66 2gaeA1 ASN 45 HB2 -0.06 -0.01 0.09 -0.04 2.88 2.87 2gaeA1 ASN 45 HB3 -0.07 0.01 0.07 -0.04 2.79 2.76 2gaeA1 ASN 45 HD21 -0.07 0.01 -0.05 -0.04 7.03 6.88 2gaeA1 ASN 45 HD22 -0.08 0.03 -0.03 -0.04 7.74 7.62 2gaeA1 GLN 46 H -0.06 0.11 0.04 -0.55 8.47 8.01 2gaeA1 GLN 46 HA -0.16 0.24 0.58 -0.75 4.36 4.26 2gaeA1 GLN 46 HB2 -0.07 -0.12 -0.01 -0.04 2.15 1.92 2gaeA1 GLN 46 HB3 -0.11 0.15 -0.09 -0.04 2.02 1.93 2gaeA1 GLN 46 HG2 -0.08 -0.04 0.06 -0.04 2.40 2.30 2gaeA1 GLN 46 HG3 -0.11 0.16 0.19 -0.04 2.39 2.59 2gaeA1 GLN 46 HE21 -0.05 -0.07 0.01 -0.04 6.97 6.83 2gaeA1 GLN 46 HE22 -0.06 0.19 0.12 -0.04 7.69 7.90 2gaeA1 PRO 47 HA -0.56 0.02 0.49 -0.51 4.44 3.88 2gaeA1 PRO 47 HB2 -0.80 0.02 -0.06 -0.04 2.28 1.40 2gaeA1 PRO 47 HB3 -2.48 0.02 -0.08 -0.04 2.02 -0.55 2gaeA1 PRO 47 HG2 -0.51 0.05 -0.01 -0.04 2.03 1.53 2gaeA1 PRO 47 HG3 -0.73 0.02 -0.04 -0.04 2.03 1.23 2gaeA1 PRO 47 HD2 -0.30 0.23 0.18 -0.04 3.68 3.75 2gaeA1 PRO 47 HD3 -0.29 0.15 0.00 -0.04 3.65 3.46 2gaeA1 ASP 48 H 0.25 0.13 0.06 -0.55 8.40 8.29 2gaeA1 ASP 48 HA 0.01 0.10 0.57 -0.75 4.63 4.55 2gaeA1 ASP 48 HB2 0.16 0.05 0.09 -0.04 2.71 2.96 2gaeA1 ASP 48 HB3 0.34 -0.03 0.15 -0.04 2.70 3.11 2gaeA1 ALA 49 H -0.13 0.60 -0.16 -0.55 8.40 8.16 2gaeA1 ALA 49 HA 0.01 0.06 0.56 -0.75 4.34 4.23 2gaeA1 ALA 49 HB3 -0.20 0.02 -0.28 -0.04 1.41 0.90 2gaeA1 VAL 50 H 0.01 0.17 0.06 -0.55 8.24 7.94 2gaeA1 VAL 50 HA -0.01 0.12 0.71 -0.75 4.13 4.19 2gaeA1 VAL 50 HB 0.02 0.01 0.10 -0.04 2.12 2.21 2gaeA1 VAL 50 HG13 0.01 0.00 -0.05 -0.04 0.97 0.90 2gaeA1 VAL 50 HG23 0.02 0.01 -0.06 -0.04 0.95 0.87 2gaeA1 GLY 51 H 0.01 0.09 0.22 -0.55 8.43 8.20 2gaeA1 GLY 51 HA2 0.01 0.01 0.33 -0.51 4.01 3.84 2gaeA1 GLY 51 HA3 0.01 0.25 0.96 -0.51 4.01 4.72 2gaeA1 ALA 52 H -0.02 0.17 0.16 -0.55 8.40 8.17 2gaeA1 ALA 52 HA -0.03 0.33 0.88 -0.75 4.34 4.77 2gaeA1 ALA 52 HB3 -0.13 -0.01 -0.03 -0.04 1.41 1.20 2gaeA1 PRO 53 HA -0.02 0.26 0.53 -0.51 4.44 4.70 2gaeA1 PRO 53 HB2 -0.14 -0.17 -0.05 -0.04 2.28 1.87 2gaeA1 PRO 53 HB3 -0.04 -0.01 -0.12 -0.04 2.02 1.80 2gaeA1 PRO 53 HG2 -0.43 0.00 0.05 -0.04 2.03 1.61 2gaeA1 PRO 53 HG3 -0.04 0.05 -0.04 -0.04 2.03 1.96 2gaeA1 PRO 53 HD2 -0.42 0.29 0.27 -0.04 3.68 3.78 2gaeA1 PRO 53 HD3 0.03 0.12 0.09 -0.04 3.65 3.85 2gaeA1 ILE 54 H -0.02 0.62 0.39 -0.55 8.25 8.68 2gaeA1 ILE 54 HA -0.05 0.18 0.63 -0.75 4.18 4.20 2gaeA1 ILE 54 HB -0.02 -0.03 0.19 -0.04 1.89 1.98 2gaeA1 ILE 54 HG12 -0.00 0.21 0.07 -0.04 1.49 1.73 2gaeA1 ILE 54 HG13 -0.01 -0.03 -0.18 -0.04 1.21 0.94 2gaeA1 ILE 54 HG23 -0.01 0.02 0.10 -0.04 0.93 1.00 2gaeA1 ILE 54 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.80 2gaeA1 ASN 55 H -0.05 0.08 -0.24 -0.55 8.53 7.78 2gaeA1 ASN 55 HA -0.01 0.26 1.00 -0.75 4.76 5.25 2gaeA1 ASN 55 HB2 0.02 -0.03 0.14 -0.04 2.88 2.97 2gaeA1 ASN 55 HB3 0.00 0.07 -0.08 -0.04 2.79 2.74 2gaeA1 ASN 55 HD21 0.09 0.62 0.25 -0.04 7.03 7.95 2gaeA1 ASN 55 HD22 0.06 0.04 -0.02 -0.04 7.74 7.77 2gaeA1 ALA 56 H -0.07 0.31 -0.24 -0.55 8.40 7.86 2gaeA1 ALA 56 HA -0.05 0.06 0.32 -0.75 4.34 3.92 2gaeA1 ALA 56 HB3 -0.11 0.05 0.04 -0.04 1.41 1.35 2gaeA1 GLY 57 H -0.02 0.14 -0.19 -0.55 8.43 7.82 2gaeA1 GLY 57 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 2gaeA1 GLY 57 HA3 -0.01 0.07 0.25 -0.51 4.01 3.81 2gaeA1 ASP 58 H 0.02 0.13 -0.17 -0.55 8.40 7.83 2gaeA1 ASP 58 HA 0.01 0.00 0.38 -0.75 4.63 4.27 2gaeA1 ASP 58 HB2 0.05 0.12 0.12 -0.04 2.71 2.95 2gaeA1 ASP 58 HB3 0.04 0.04 -0.02 -0.04 2.70 2.72 2gaeA1 PHE 59 H 0.17 0.57 -0.12 -0.55 8.34 8.41 2gaeA1 PHE 59 HA -0.01 0.04 0.40 -0.75 4.62 4.29 2gaeA1 PHE 59 HB2 -0.01 0.00 0.05 -0.04 3.15 3.16 2gaeA1 PHE 59 HB3 -0.03 0.13 0.15 -0.04 3.06 3.27 2gaeA1 PHE 59 HD2 0.01 0.05 -0.18 -0.04 7.28 7.12 2gaeA1 PHE 59 HE2 0.10 0.03 -0.13 -0.04 7.38 7.35 2gaeA1 PHE 59 HZ 0.23 0.00 -0.09 -0.04 7.32 7.43 2gaeA1 ALA 60 H 0.13 0.64 -0.00 -0.55 8.40 8.62 2gaeA1 ALA 60 HA -0.07 -0.02 0.38 -0.75 4.34 3.87 2gaeA1 ALA 60 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 2gaeA1 GLU 61 H -0.05 0.53 -0.21 -0.55 8.60 8.32 2gaeA1 GLU 61 HA -0.18 -0.02 0.36 -0.75 4.29 3.70 2gaeA1 GLU 61 HB2 -0.06 0.02 0.09 -0.04 2.09 2.10 2gaeA1 GLU 61 HB3 -0.04 0.09 0.13 -0.04 1.99 2.12 2gaeA1 GLU 61 HG2 -0.23 -0.01 -0.06 -0.04 2.34 2.01 2gaeA1 GLU 61 HG3 -0.14 -0.03 0.02 -0.04 2.34 2.15 2gaeA1 GLN 62 H -0.10 0.78 0.02 -0.55 8.47 8.62 2gaeA1 GLN 62 HA 0.03 0.02 0.40 -0.75 4.36 4.05 2gaeA1 GLN 62 HB2 -0.03 -0.03 0.11 -0.04 2.15 2.16 2gaeA1 GLN 62 HB3 -0.26 0.08 0.19 -0.04 2.02 1.99 2gaeA1 GLN 62 HG2 -0.06 0.10 0.01 -0.04 2.40 2.41 2gaeA1 GLN 62 HG3 -0.15 -0.05 -0.24 -0.04 2.39 1.92 2gaeA1 GLN 62 HE21 0.01 0.53 0.06 -0.04 6.97 7.53 2gaeA1 GLN 62 HE22 0.02 -0.13 0.10 -0.04 7.69 7.65 2gaeA1 ILE 63 H -0.43 0.77 -0.01 -0.55 8.25 8.03 2gaeA1 ILE 63 HA -0.44 -0.03 0.45 -0.75 4.18 3.41 2gaeA1 ILE 63 HB -0.28 0.16 0.14 -0.04 1.89 1.87 2gaeA1 ILE 63 HG12 -1.16 0.25 -0.04 -0.04 1.49 0.49 2gaeA1 ILE 63 HG13 -0.60 -0.04 -0.04 -0.04 1.21 0.48 2gaeA1 ILE 63 HG23 -0.11 -0.03 -0.09 -0.04 0.93 0.66 2gaeA1 ILE 63 HD13 -1.31 -0.03 -0.05 -0.04 0.88 -0.56 2gaeA1 ASN 64 H -0.22 0.62 -0.19 -0.55 8.53 8.20 2gaeA1 ASN 64 HA -0.20 -0.04 0.29 -0.75 4.76 4.05 2gaeA1 ASN 64 HB2 -0.17 0.07 0.11 -0.04 2.88 2.85 2gaeA1 ASN 64 HB3 -0.29 0.10 0.11 -0.04 2.79 2.68 2gaeA1 ASN 64 HD21 -0.12 -0.03 -0.03 -0.04 7.03 6.81 2gaeA1 ASN 64 HD22 -0.21 0.03 -0.05 -0.04 7.74 7.46 2gaeA1 HIS 65 H -0.17 0.49 -0.23 -0.55 8.41 7.95 2gaeA1 HIS 65 HA -0.08 -0.03 0.48 -0.75 4.63 4.25 2gaeA1 HIS 65 HB2 -0.09 0.23 0.19 -0.04 3.26 3.55 2gaeA1 HIS 65 HB3 -0.06 -0.05 0.01 -0.04 3.20 3.05 2gaeA1 HIS 65 HD2 -0.05 -0.04 -0.19 -0.04 6.97 6.65 2gaeA1 HIS 65 HE1 -0.03 -0.05 -0.03 -0.04 7.75 7.60 2gaeA1 ILE 66 H -0.05 0.49 -0.09 -0.55 8.25 8.05 2gaeA1 ILE 66 HA 0.02 0.02 0.51 -0.75 4.18 3.98 2gaeA1 ILE 66 HB 0.02 0.06 0.12 -0.04 1.89 2.05 2gaeA1 ILE 66 HG12 -0.01 -0.05 -0.04 -0.04 1.49 1.35 2gaeA1 ILE 66 HG13 -0.14 0.24 0.03 -0.04 1.21 1.30 2gaeA1 ILE 66 HG23 0.19 -0.01 -0.12 -0.04 0.93 0.94 2gaeA1 ILE 66 HD13 -0.12 -0.03 -0.08 -0.04 0.88 0.62 2gaeA1 ARG 67 H -0.19 0.74 -0.05 -0.55 8.46 8.41 2gaeA1 ARG 67 HA -0.50 -0.07 0.23 -0.75 4.34 3.24 2gaeA1 ARG 67 HB2 -0.74 -0.01 0.05 -0.04 1.90 1.17 2gaeA1 ARG 67 HB3 -0.32 0.17 0.12 -0.04 1.80 1.72 2gaeA1 ARG 67 HG2 -0.36 0.01 -0.08 -0.04 1.67 1.19 2gaeA1 ARG 67 HG3 -1.17 -0.06 0.00 -0.04 1.67 0.40 2gaeA1 ARG 67 HD2 -0.20 -0.00 -0.05 -0.04 3.22 2.93 2gaeA1 ARG 67 HD3 -0.23 -0.04 -0.03 -0.04 3.22 2.87 2gaeA1 ASN 68 H -0.09 0.41 -0.27 -0.55 8.53 8.03 2gaeA1 ASN 68 HA -0.06 0.06 0.58 -0.75 4.76 4.59 2gaeA1 ASN 68 HB2 0.00 0.03 0.13 -0.04 2.88 3.00 2gaeA1 ASN 68 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.71 2gaeA1 ASN 68 HD21 -0.08 -0.06 -0.05 -0.04 7.03 6.80 2gaeA1 ASN 68 HD22 -0.07 0.04 -0.11 -0.04 7.74 7.55 2gaeA1 SER 69 H 0.00 0.63 0.08 -0.55 8.46 8.62 2gaeA1 SER 69 HA -0.00 0.05 0.59 -0.75 4.49 4.38 2gaeA1 SER 69 HB2 -0.01 0.07 0.23 -0.04 3.95 4.20 2gaeA1 SER 69 HB3 -0.02 0.21 0.27 -0.04 3.93 4.35 2gaeA1 SER 70 H 0.02 0.60 -0.24 -0.55 8.46 8.30 2gaeA1 SER 70 HA 0.03 0.12 0.72 -0.75 4.49 4.61 2gaeA1 SER 70 HB2 0.03 0.17 -0.23 -0.04 3.95 3.88 2gaeA1 SER 70 HB3 0.07 -0.07 0.15 -0.04 3.93 4.04 2gaeA1 PRO 71 HA 0.11 0.13 0.43 -0.51 4.44 4.59 2gaeA1 PRO 71 HB2 0.05 -0.03 -0.01 -0.04 2.28 2.25 2gaeA1 PRO 71 HB3 0.04 0.09 0.13 -0.04 2.02 2.24 2gaeA1 PRO 71 HG2 0.03 -0.08 0.07 -0.04 2.03 2.01 2gaeA1 PRO 71 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 2gaeA1 PRO 71 HD2 0.02 0.20 -0.16 -0.04 3.68 3.70 2gaeA1 PRO 71 HD3 0.01 0.37 -0.13 -0.04 3.65 3.86 2gaeA1 ARG 72 H 0.05 0.15 -0.20 -0.55 8.46 7.91 2gaeA1 ARG 72 HA 0.05 0.07 0.44 -0.75 4.34 4.14 2gaeA1 ARG 72 HB2 0.03 0.01 0.08 -0.04 1.90 1.98 2gaeA1 ARG 72 HB3 0.03 0.00 0.07 -0.04 1.80 1.86 2gaeA1 ARG 72 HG2 0.02 0.02 -0.24 -0.04 1.67 1.43 2gaeA1 ARG 72 HG3 0.02 -0.01 0.01 -0.04 1.67 1.64 2gaeA1 ARG 72 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 2gaeA1 ARG 72 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2gaeA1 LEU 73 H 0.07 0.16 -0.12 -0.55 8.37 7.94 2gaeA1 LEU 73 HA 0.05 0.05 0.34 -0.75 4.35 4.03 2gaeA1 LEU 73 HB2 0.07 0.00 0.13 -0.04 1.64 1.81 2gaeA1 LEU 73 HB3 0.13 0.05 -0.04 -0.04 1.64 1.74 2gaeA1 LEU 73 HG 0.05 -0.02 -0.02 -0.04 1.64 1.62 2gaeA1 LEU 73 HD13 0.09 -0.01 -0.10 -0.04 0.93 0.87 2gaeA1 LEU 73 HD23 0.06 0.04 -0.07 -0.04 0.89 0.88 2gaeA1 TYR 74 H 0.22 0.65 -0.19 -0.55 8.29 8.43 2gaeA1 TYR 74 HA 0.25 -0.01 0.31 -0.75 4.56 4.35 2gaeA1 TYR 74 HB2 0.07 0.03 -0.33 -0.04 3.06 2.79 2gaeA1 TYR 74 HB3 0.06 0.14 0.02 -0.04 2.98 3.16 2gaeA1 TYR 74 HD2 0.08 0.04 -0.10 -0.04 7.15 7.13 2gaeA1 TYR 74 HE2 0.08 -0.01 -0.05 -0.04 6.85 6.82 2gaeA1 GLY 75 H 0.13 0.59 -0.16 -0.55 8.43 8.44 2gaeA1 GLY 75 HA2 -0.06 -0.04 0.42 -0.51 4.01 3.82 2gaeA1 GLY 75 HA3 0.03 0.08 0.34 -0.51 4.01 3.95 2gaeA1 ASN 76 H -0.03 0.40 -0.36 -0.55 8.53 7.99 2gaeA1 ASN 76 HA -0.07 0.08 0.62 -0.75 4.76 4.65 2gaeA1 ASN 76 HB2 -0.03 0.12 0.11 -0.04 2.88 3.04 2gaeA1 ASN 76 HB3 -0.05 -0.05 0.09 -0.04 2.79 2.74 2gaeA1 ASN 76 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 2gaeA1 ASN 76 HD22 -0.03 -0.01 0.04 -0.04 7.74 7.70 2gaeA1 GLN 77 H -0.20 0.35 -0.14 -0.55 8.47 7.93 2gaeA1 GLN 77 HA -0.29 0.19 1.05 -0.75 4.36 4.56 2gaeA1 GLN 77 HB2 -0.58 0.04 0.08 -0.04 2.15 1.64 2gaeA1 GLN 77 HB3 -0.83 -0.07 0.16 -0.04 2.02 1.24 2gaeA1 GLN 77 HG2 -0.07 0.10 -0.07 -0.04 2.40 2.32 2gaeA1 GLN 77 HG3 -0.01 0.03 0.01 -0.04 2.39 2.38 2gaeA1 GLN 77 HE21 -0.05 -0.04 -0.09 -0.04 6.97 6.74 2gaeA1 GLN 77 HE22 -0.03 0.03 -0.09 -0.04 7.69 7.56 2gaeA1 SER 78 H -0.40 0.44 -0.01 -0.55 8.46 7.95 2gaeA1 SER 78 HA -0.27 -0.03 0.25 -0.75 4.49 3.69 2gaeA1 SER 78 HB2 -0.22 -0.07 0.02 -0.04 3.95 3.65 2gaeA1 SER 78 HB3 -1.08 0.15 0.10 -0.04 3.93 3.05 2gaeA1 ASN 79 H -0.16 0.20 -0.30 -0.55 8.53 7.73 2gaeA1 ASN 79 HA -0.03 0.03 0.44 -0.75 4.76 4.45 2gaeA1 ASN 79 HB2 -0.09 0.05 0.04 -0.04 2.88 2.84 2gaeA1 ASN 79 HB3 -0.03 0.01 -0.06 -0.04 2.79 2.66 2gaeA1 ASN 79 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.98 2gaeA1 ASN 79 HD22 -0.03 0.03 0.01 -0.04 7.74 7.70 2gaeA1 VAL 80 H -0.18 0.35 -0.08 -0.55 8.24 7.78 2gaeA1 VAL 80 HA 0.01 0.03 0.56 -0.75 4.13 3.99 2gaeA1 VAL 80 HB -0.26 0.14 0.20 -0.04 2.12 2.16 2gaeA1 VAL 80 HG13 0.10 -0.00 -0.10 -0.04 0.97 0.93 2gaeA1 VAL 80 HG23 -0.06 -0.03 0.16 -0.04 0.95 0.97 2gaeA1 TYR 81 H -0.27 0.41 -0.07 -0.55 8.29 7.81 2gaeA1 TYR 81 HA 0.26 -0.01 0.22 -0.75 4.56 4.28 2gaeA1 TYR 81 HB2 0.03 0.03 0.07 -0.04 3.06 3.15 2gaeA1 TYR 81 HB3 0.12 -0.04 -0.00 -0.04 2.98 3.01 2gaeA1 TYR 81 HD2 0.04 -0.03 -0.08 -0.04 7.15 7.04 2gaeA1 TYR 81 HE2 0.07 0.02 -0.06 -0.04 6.85 6.84 2gaeA1 ASN 82 H 0.12 0.99 -0.07 -0.55 8.53 9.02 2gaeA1 ASN 82 HA 0.15 -0.01 0.49 -0.75 4.76 4.64 2gaeA1 ASN 82 HB2 0.07 0.07 0.13 -0.04 2.88 3.10 2gaeA1 ASN 82 HB3 0.09 -0.05 0.03 -0.04 2.79 2.81 2gaeA1 ASN 82 HD21 0.17 -0.01 -0.04 -0.04 7.03 7.12 2gaeA1 ASN 82 HD22 0.14 -0.03 -0.02 -0.04 7.74 7.78 2gaeA1 ALA 83 H 0.09 0.53 -0.04 -0.55 8.40 8.44 2gaeA1 ALA 83 HA 0.11 -0.03 0.40 -0.75 4.34 4.06 2gaeA1 ALA 83 HB3 0.09 0.05 0.15 -0.04 1.41 1.65 2gaeA1 VAL 84 H 0.19 0.69 -0.17 -0.55 8.24 8.40 2gaeA1 VAL 84 HA 0.47 -0.03 0.31 -0.75 4.13 4.13 2gaeA1 VAL 84 HB 0.36 0.12 0.06 -0.04 2.12 2.61 2gaeA1 VAL 84 HG13 -0.09 -0.03 -0.12 -0.04 0.97 0.68 2gaeA1 VAL 84 HG23 0.22 0.05 -0.06 -0.04 0.95 1.12 2gaeA1 GLN 85 H 0.20 0.64 -0.14 -0.55 8.47 8.63 2gaeA1 GLN 85 HA 0.07 -0.06 0.39 -0.75 4.36 4.00 2gaeA1 GLN 85 HB2 0.12 0.13 0.27 -0.04 2.15 2.63 2gaeA1 GLN 85 HB3 0.07 -0.09 0.01 -0.04 2.02 1.97 2gaeA1 GLN 85 HG2 0.29 0.13 0.08 -0.04 2.40 2.86 2gaeA1 GLN 85 HG3 0.14 -0.05 -0.01 -0.04 2.39 2.42 2gaeA1 GLN 85 HE21 0.05 -0.05 0.00 -0.04 6.97 6.93 2gaeA1 GLN 85 HE22 0.05 0.02 -0.01 -0.04 7.69 7.71 2gaeA1 GLU 86 H 0.03 0.81 -0.05 -0.55 8.60 8.83 2gaeA1 GLU 86 HA -0.05 -0.03 0.33 -0.75 4.29 3.78 2gaeA1 GLU 86 HB2 0.04 -0.03 0.06 -0.04 2.09 2.12 2gaeA1 GLU 86 HB3 -0.06 0.15 0.17 -0.04 1.99 2.21 2gaeA1 GLU 86 HG2 0.20 -0.00 -0.02 -0.04 2.34 2.47 2gaeA1 GLU 86 HG3 -0.06 -0.00 -0.22 -0.04 2.34 2.02 2gaeA1 TRP 87 H -0.20 0.74 -0.02 -0.55 7.97 7.95 2gaeA1 TRP 87 HA -1.57 -0.00 0.43 -0.75 4.62 2.72 2gaeA1 TRP 87 HB2 -0.76 -0.00 0.07 -0.04 3.23 2.50 2gaeA1 TRP 87 HB3 -0.33 0.15 0.16 -0.04 3.23 3.17 2gaeA1 TRP 87 HD1 0.10 0.01 -0.08 -0.04 7.22 7.21 2gaeA1 TRP 87 HE1 0.01 0.23 -0.56 -0.04 10.20 9.84 2gaeA1 TRP 87 HE3 -0.13 0.02 0.03 -0.04 7.59 7.47 2gaeA1 TRP 87 HZ2 -0.07 0.01 -0.39 -0.04 7.44 6.95 2gaeA1 TRP 87 HZ3 -0.15 -0.05 -0.08 -0.04 7.13 6.82 2gaeA1 TRP 87 HH2 -0.10 -0.05 -0.10 -0.04 7.19 6.90 2gaeA1 LEU 88 H -0.26 0.75 -0.13 -0.55 8.37 8.19 2gaeA1 LEU 88 HA -0.88 -0.06 0.38 -0.75 4.35 3.04 2gaeA1 LEU 88 HB2 -0.21 0.16 0.19 -0.04 1.64 1.74 2gaeA1 LEU 88 HB3 -0.29 -0.10 -0.01 -0.04 1.64 1.19 2gaeA1 LEU 88 HG -0.53 0.18 0.04 -0.04 1.64 1.29 2gaeA1 LEU 88 HD13 -0.20 -0.05 -0.05 -0.04 0.93 0.60 2gaeA1 LEU 88 HD23 -0.77 -0.04 0.02 -0.04 0.89 0.06 2gaeA1 ARG 89 H -0.17 0.59 -0.16 -0.55 8.46 8.17 2gaeA1 ARG 89 HA -0.10 -0.01 0.34 -0.75 4.34 3.81 2gaeA1 ARG 89 HB2 -0.06 0.00 0.10 -0.04 1.90 1.91 2gaeA1 ARG 89 HB3 -0.05 0.10 0.11 -0.04 1.80 1.92 2gaeA1 ARG 89 HG2 -0.02 0.00 -0.04 -0.04 1.67 1.57 2gaeA1 ARG 89 HG3 -0.03 -0.05 0.06 -0.04 1.67 1.60 2gaeA1 ARG 89 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.12 2gaeA1 ARG 89 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2gaeA1 ALA 90 H -0.14 0.41 -0.24 -0.55 8.40 7.89 2gaeA1 ALA 90 HA 0.03 0.05 0.56 -0.75 4.34 4.23 2gaeA1 ALA 90 HB3 0.18 -0.01 0.12 -0.04 1.41 1.67 2gaeA1 GLY 91 H -0.17 0.36 -0.41 -0.55 8.43 7.66 2gaeA1 GLY 91 HA2 -0.09 0.02 0.21 -0.51 4.01 3.64 2gaeA1 GLY 91 HA3 -0.02 0.10 0.86 -0.51 4.01 4.43 2gaeA1 GLY 92 H -0.34 0.48 0.10 -0.55 8.43 8.12 2gaeA1 GLY 92 HA2 -1.95 0.02 0.05 -0.51 4.01 1.62 2gaeA1 GLY 92 HA3 -0.77 0.02 0.23 -0.51 4.01 2.98 2gaeA1 ASP 93 H 0.11 0.06 -0.39 -0.55 8.40 7.63 2gaeA1 ASP 93 HA 0.09 0.21 0.39 -0.75 4.63 4.57 2gaeA1 ASP 93 HB2 0.06 0.11 -0.02 -0.04 2.71 2.82 2gaeA1 ASP 93 HB3 0.13 -0.07 0.03 -0.04 2.70 2.75 2gaeA1 THR 94 H 0.14 0.63 0.31 -0.55 8.28 8.81 2gaeA1 THR 94 HA 0.19 0.06 0.27 -0.75 4.39 4.16 2gaeA1 THR 94 HB -0.16 -0.04 0.09 -0.04 4.32 4.17 2gaeA1 THR 94 HG23 -0.01 0.04 -0.04 -0.04 1.22 1.17 2gaeA1 ARG 95 H 0.06 0.03 -0.33 -0.55 8.46 7.67 2gaeA1 ARG 95 HA -0.04 0.13 0.56 -0.75 4.34 4.24 2gaeA1 ARG 95 HB2 0.03 -0.03 0.04 -0.04 1.90 1.90 2gaeA1 ARG 95 HB3 0.00 0.01 0.04 -0.04 1.80 1.81 2gaeA1 ARG 95 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.63 2gaeA1 ARG 95 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.64 2gaeA1 ARG 95 HD2 -0.03 -0.00 0.07 -0.04 3.22 3.22 2gaeA1 ARG 95 HD3 -0.04 0.06 -0.00 -0.04 3.22 3.19 2gaeA1 ASN 96 H 0.15 0.53 -0.36 -0.55 8.53 8.30 2gaeA1 ASN 96 HA 0.02 0.13 0.62 -0.75 4.76 4.78 2gaeA1 ASN 96 HB2 0.38 0.11 0.04 -0.04 2.88 3.37 2gaeA1 ASN 96 HB3 0.25 -0.02 0.15 -0.04 2.79 3.14 2gaeA1 ASN 96 HD21 0.09 0.01 -0.04 -0.04 7.03 7.05 2gaeA1 ASN 96 HD22 0.19 -0.04 -0.03 -0.04 7.74 7.82 2gaeA1 MET 97 H -0.14 0.30 -0.28 -0.55 8.47 7.81 2gaeA1 MET 97 HA -0.40 0.14 0.42 -0.75 4.52 3.92 2gaeA1 MET 97 HB2 -0.30 0.07 0.07 -0.04 2.15 1.95 2gaeA1 MET 97 HB3 -0.50 0.02 -0.05 -0.04 2.03 1.46 2gaeA1 MET 97 HG2 -1.39 -0.02 -0.18 -0.04 2.63 1.00 2gaeA1 MET 97 HG3 -0.35 0.22 -0.01 -0.04 2.56 2.38 2gaeA1 MET 97 HE3 -0.20 -0.01 -0.07 -0.04 2.10 1.78 2gaeA1 ARG 98 H -0.14 0.19 0.04 -0.55 8.46 7.99 2gaeA1 ARG 98 HA -0.11 0.11 0.35 -0.75 4.34 3.94 2gaeA1 ARG 98 HB2 -0.11 0.12 0.15 -0.04 1.90 2.01 2gaeA1 ARG 98 HB3 -0.10 0.01 0.10 -0.04 1.80 1.76 2gaeA1 ARG 98 HG2 -0.09 -0.01 -0.15 -0.04 1.67 1.39 2gaeA1 ARG 98 HG3 -0.08 -0.04 0.07 -0.04 1.67 1.58 2gaeA1 ARG 98 HD2 -0.07 0.01 0.02 -0.04 3.22 3.14 2gaeA1 ARG 98 HD3 -0.06 -0.02 -0.00 -0.04 3.22 3.09 2gaeA1 GLN 99 H -0.22 0.17 -0.49 -0.55 8.47 7.38 2gaeA1 GLN 99 HA -0.21 0.07 0.34 -0.75 4.36 3.81 2gaeA1 GLN 99 HB2 -0.33 -0.00 0.11 -0.04 2.15 1.89 2gaeA1 GLN 99 HB3 -0.24 -0.04 0.03 -0.04 2.02 1.72 2gaeA1 GLN 99 HG2 -0.70 0.18 -0.09 -0.04 2.40 1.75 2gaeA1 GLN 99 HG3 -1.46 0.01 -0.19 -0.04 2.39 0.70 2gaeA1 GLN 99 HE21 -0.07 -0.02 -0.00 -0.04 6.97 6.84 2gaeA1 GLN 99 HE22 -0.35 -0.00 -0.03 -0.04 7.69 7.27 2gaeA1 PHE 100 H -0.12 0.46 -0.56 -0.55 8.34 7.57 2gaeA1 PHE 100 HA 0.01 0.17 0.84 -0.75 4.62 4.89 2gaeA1 PHE 100 HB2 -0.09 0.10 0.09 -0.04 3.15 3.21 2gaeA1 PHE 100 HB3 0.05 -0.04 0.18 -0.04 3.06 3.21 2gaeA1 PHE 100 HD2 -0.00 0.05 0.03 -0.04 7.28 7.32 2gaeA1 PHE 100 HE2 0.20 0.01 -0.04 -0.04 7.38 7.51 2gaeA1 PHE 100 HZ 0.12 -0.01 -0.03 -0.04 7.32 7.36 2gaeA1 GLY 101 H -0.04 0.44 -0.17 -0.55 8.43 8.12 2gaeA1 GLY 101 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 2gaeA1 GLY 101 HA3 0.02 -0.01 0.41 -0.51 4.01 3.92 2gaeA1 ILE 102 H -0.04 0.22 -0.38 -0.55 8.25 7.51 2gaeA1 ILE 102 HA -0.01 0.15 0.68 -0.75 4.18 4.25 2gaeA1 ILE 102 HB -0.24 -0.00 -0.03 -0.04 1.89 1.58 2gaeA1 ILE 102 HG12 -0.00 -0.01 -0.16 -0.04 1.49 1.27 2gaeA1 ILE 102 HG13 0.03 0.17 -0.26 -0.04 1.21 1.11 2gaeA1 ILE 102 HG23 -0.20 -0.02 -0.31 -0.04 0.93 0.36 2gaeA1 ILE 102 HD13 -0.14 -0.02 -0.28 -0.04 0.88 0.40 2gaeA1 ASP 103 H 0.04 0.84 0.33 -0.55 8.40 9.05 2gaeA1 ASP 103 HA -0.12 0.13 0.81 -0.75 4.63 4.70 2gaeA1 ASP 103 HB2 0.20 0.12 0.02 -0.04 2.71 3.00 2gaeA1 ASP 103 HB3 -0.17 -0.05 -0.08 -0.04 2.70 2.36 2gaeA1 ALA 104 H -0.19 0.25 0.12 -0.55 8.40 8.02 2gaeA1 ALA 104 HA 0.16 0.34 0.95 -0.75 4.34 5.04 2gaeA1 ALA 104 HB3 -0.02 -0.00 -0.09 -0.04 1.41 1.26 2gaeA1 TRP 105 H 0.50 0.73 0.19 -0.55 7.97 8.85 2gaeA1 TRP 105 HA 0.20 0.17 0.70 -0.75 4.62 4.94 2gaeA1 TRP 105 HB2 0.07 -0.01 0.13 -0.04 3.23 3.38 2gaeA1 TRP 105 HB3 0.19 -0.03 -0.09 -0.04 3.23 3.25 2gaeA1 TRP 105 HD1 0.02 0.15 -0.18 -0.04 7.22 7.17 2gaeA1 TRP 105 HE1 -0.01 0.04 -0.15 -0.04 10.20 10.05 2gaeA1 TRP 105 HE3 0.15 -0.05 -0.36 -0.04 7.59 7.29 2gaeA1 TRP 105 HZ2 -0.00 0.04 -0.06 -0.04 7.44 7.37 2gaeA1 TRP 105 HZ3 0.07 0.02 -0.06 -0.04 7.13 7.12 2gaeA1 TRP 105 HH2 0.02 0.01 -0.03 -0.04 7.19 7.15 2gaeA1 GLN 106 H 0.34 0.55 0.23 -0.55 8.47 9.04 2gaeA1 GLN 106 HA -0.19 0.20 0.82 -0.75 4.36 4.44 2gaeA1 GLN 106 HB2 0.28 -0.05 0.07 -0.04 2.15 2.41 2gaeA1 GLN 106 HB3 0.35 0.02 0.10 -0.04 2.02 2.44 2gaeA1 GLN 106 HG2 -0.03 0.03 -0.22 -0.04 2.40 2.13 2gaeA1 GLN 106 HG3 -0.68 0.08 0.14 -0.04 2.39 1.88 2gaeA1 GLN 106 HE21 0.11 -0.04 -0.02 -0.04 6.97 6.98 2gaeA1 GLN 106 HE22 -0.41 0.05 0.04 -0.04 7.69 7.34 2gaeA1 MET 107 H -0.23 0.55 0.39 -0.55 8.47 8.63 2gaeA1 MET 107 HA -0.17 0.26 0.87 -0.75 4.52 4.72 2gaeA1 MET 107 HB2 -0.14 -0.02 0.20 -0.04 2.15 2.15 2gaeA1 MET 107 HB3 -0.20 -0.10 0.06 -0.04 2.03 1.75 2gaeA1 MET 107 HG2 0.29 0.04 -0.05 -0.04 2.63 2.87 2gaeA1 MET 107 HG3 0.21 0.06 -0.07 -0.04 2.56 2.72 2gaeA1 MET 107 HE3 -0.05 -0.00 -0.07 -0.04 2.10 1.93 2gaeA1 GLU 108 H -0.42 0.60 0.26 -0.55 8.60 8.49 2gaeA1 GLU 108 HA -1.56 0.03 0.34 -0.75 4.29 2.35 2gaeA1 GLU 108 HB2 -0.30 -0.09 0.01 -0.04 2.09 1.67 2gaeA1 GLU 108 HB3 -0.26 0.24 0.08 -0.04 1.99 2.01 2gaeA1 GLU 108 HG2 -0.31 -0.00 0.12 -0.04 2.34 2.10 2gaeA1 GLU 108 HG3 -0.25 0.09 -0.24 -0.04 2.34 1.90 2gaeA1 GLY 109 H -0.33 0.11 -0.17 -0.55 8.43 7.50 2gaeA1 GLY 109 HA2 -0.20 0.10 0.16 -0.51 4.01 3.56 2gaeA1 GLY 109 HA3 -0.21 0.08 -0.04 -0.51 4.01 3.33 2gaeA1 ALA 110 H -0.10 0.53 0.16 -0.55 8.40 8.43 2gaeA1 ALA 110 HA -0.08 0.11 0.41 -0.75 4.34 4.02 2gaeA1 ALA 110 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 2gaeA1 ASP 111 H -0.10 -0.07 -0.13 -0.55 8.40 7.55 2gaeA1 ASP 111 HA -0.00 0.25 0.84 -0.75 4.63 4.96 2gaeA1 ASP 111 HB2 0.13 0.07 0.08 -0.04 2.71 2.95 2gaeA1 ASP 111 HB3 -0.06 0.04 -0.17 -0.04 2.70 2.47 2gaeA1 ASN 112 H -0.12 0.07 -0.15 -0.55 8.53 7.80 2gaeA1 ASN 112 HA -0.16 0.02 0.29 -0.75 4.76 4.16 2gaeA1 ASN 112 HB2 -0.10 0.27 0.24 -0.04 2.88 3.25 2gaeA1 ASN 112 HB3 -0.05 0.06 0.28 -0.04 2.79 3.03 2gaeA1 ASN 112 HD21 -0.04 -0.03 -0.13 -0.04 7.03 6.79 2gaeA1 ASN 112 HD22 -0.04 0.04 -0.10 -0.04 7.74 7.60 2gaeA1 TYR 113 H 0.06 -0.08 -0.18 -0.55 8.29 7.54 2gaeA1 TYR 113 HA 0.24 0.37 0.90 -0.75 4.56 5.32 2gaeA1 TYR 113 HB2 -0.02 -0.10 0.05 -0.04 3.06 2.95 2gaeA1 TYR 113 HB3 0.03 0.06 0.25 -0.04 2.98 3.28 2gaeA1 TYR 113 HD2 0.17 0.01 -0.06 -0.04 7.15 7.23 2gaeA1 TYR 113 HE2 0.07 -0.02 -0.04 -0.04 6.85 6.82 2gaeA1 GLY 114 H -0.36 0.34 0.10 -0.55 8.43 7.97 2gaeA1 GLY 114 HA2 -0.73 0.22 0.35 -0.51 4.01 3.34 2gaeA1 GLY 114 HA3 -0.22 0.08 0.50 -0.51 4.01 3.86 2gaeA1 ASN 115 H -0.15 -0.08 -0.22 -0.55 8.53 7.53 2gaeA1 ASN 115 HA -0.09 0.40 0.55 -0.75 4.76 4.87 2gaeA1 ASN 115 HB2 -0.25 -0.14 0.15 -0.04 2.88 2.60 2gaeA1 ASN 115 HB3 -0.16 0.03 -0.02 -0.04 2.79 2.59 2gaeA1 ASN 115 HD21 -0.23 0.07 0.04 -0.04 7.03 6.87 2gaeA1 ASN 115 HD22 -0.14 0.10 -0.34 -0.04 7.74 7.31 2gaeA1 VAL 116 H -0.04 0.66 0.44 -0.55 8.24 8.76 2gaeA1 VAL 116 HA -0.09 -0.14 0.46 -0.75 4.13 3.61 2gaeA1 VAL 116 HB -0.10 -0.03 -0.06 -0.04 2.12 1.89 2gaeA1 VAL 116 HG13 -0.24 0.07 -0.14 -0.04 0.97 0.62 2gaeA1 VAL 116 HG23 -0.13 0.04 0.04 -0.04 0.95 0.86 2gaeA1 GLN 117 H -0.08 0.11 0.25 -0.55 8.47 8.21 2gaeA1 GLN 117 HA -0.32 0.23 0.68 -0.75 4.36 4.21 2gaeA1 GLN 117 HB2 -0.00 -0.03 0.16 -0.04 2.15 2.23 2gaeA1 GLN 117 HB3 -0.20 -0.07 0.22 -0.04 2.02 1.93 2gaeA1 GLN 117 HG2 -0.51 0.01 -0.24 -0.04 2.40 1.62 2gaeA1 GLN 117 HG3 -0.35 0.02 0.03 -0.04 2.39 2.04 2gaeA1 GLN 117 HE21 -0.49 0.02 0.00 -0.04 6.97 6.47 2gaeA1 GLN 117 HE22 -0.63 0.01 -0.05 -0.04 7.69 6.98 2gaeA1 PHE 118 H -0.14 0.82 0.46 -0.55 8.34 8.93 2gaeA1 PHE 118 HA 0.17 0.24 1.09 -0.75 4.62 5.37 2gaeA1 PHE 118 HB2 0.00 0.02 -0.00 -0.04 3.15 3.12 2gaeA1 PHE 118 HB3 0.07 0.04 -0.07 -0.04 3.06 3.05 2gaeA1 PHE 118 HD2 0.12 0.02 -0.08 -0.04 7.28 7.31 2gaeA1 PHE 118 HE2 0.06 -0.05 -0.20 -0.04 7.38 7.14 2gaeA1 PHE 118 HZ 0.03 -0.04 -0.23 -0.04 7.32 7.05 2gaeA1 THR 119 H 0.36 0.49 0.30 -0.55 8.28 8.88 2gaeA1 THR 119 HA 0.15 0.29 0.56 -0.75 4.39 4.64 2gaeA1 THR 119 HB 0.19 0.00 0.06 -0.04 4.32 4.53 2gaeA1 THR 119 HG23 0.05 0.01 -0.19 -0.04 1.22 1.05 2gaeA1 GLY 120 H 0.18 0.31 0.15 -0.55 8.43 8.53 2gaeA1 GLY 120 HA2 0.24 0.04 0.99 -0.51 4.01 4.78 2gaeA1 GLY 120 HA3 0.13 0.13 0.36 -0.51 4.01 4.12 2gaeA1 TYR 121 H 0.15 0.74 0.34 -0.55 8.29 8.97 2gaeA1 TYR 121 HA 0.24 0.16 0.65 -0.75 4.56 4.86 2gaeA1 TYR 121 HB2 0.14 -0.04 0.09 -0.04 3.06 3.21 2gaeA1 TYR 121 HB3 0.14 0.01 -0.25 -0.04 2.98 2.85 2gaeA1 TYR 121 HD2 0.15 -0.01 -0.33 -0.04 7.15 6.92 2gaeA1 TYR 121 HE2 0.08 0.11 -0.23 -0.04 6.85 6.77 2gaeA1 TYR 122 H 0.28 0.27 0.14 -0.55 8.29 8.43 2gaeA1 TYR 122 HA -0.17 -0.03 0.64 -0.75 4.56 4.25 2gaeA1 TYR 122 HB2 -0.17 0.22 -0.16 -0.04 3.06 2.91 2gaeA1 TYR 122 HB3 -0.12 0.07 -0.62 -0.04 2.98 2.27 2gaeA1 TYR 122 HD2 0.01 0.03 -0.28 -0.04 7.15 6.86 2gaeA1 TYR 122 HE2 0.02 -0.06 -0.16 -0.04 6.85 6.62 2gaeA1 THR 123 H 0.12 0.33 0.14 -0.55 8.28 8.33 2gaeA1 THR 123 HA -0.01 0.15 0.66 -0.75 4.39 4.43 2gaeA1 THR 123 HB -0.00 -0.15 0.18 -0.04 4.32 4.30 2gaeA1 THR 123 HG23 -0.12 0.05 -0.05 -0.04 1.22 1.06 2gaeA1 PRO 124 HA 0.05 0.05 0.58 -0.51 4.44 4.61 2gaeA1 PRO 124 HB2 -0.02 0.02 -0.10 -0.04 2.28 2.13 2gaeA1 PRO 124 HB3 -0.07 0.02 0.02 -0.04 2.02 1.94 2gaeA1 PRO 124 HG2 -0.12 0.03 0.04 -0.04 2.03 1.94 2gaeA1 PRO 124 HG3 -0.53 0.08 0.04 -0.04 2.03 1.58 2gaeA1 PRO 124 HD2 -0.02 0.05 0.24 -0.04 3.68 3.92 2gaeA1 PRO 124 HD3 -0.21 0.27 0.39 -0.04 3.65 4.05 2gaeA1 VAL 125 H 0.10 0.17 0.11 -0.55 8.24 8.07 2gaeA1 VAL 125 HA 0.11 0.27 0.77 -0.75 4.13 4.53 2gaeA1 VAL 125 HB 0.06 -0.07 0.14 -0.04 2.12 2.20 2gaeA1 VAL 125 HG13 0.05 -0.00 -0.24 -0.04 0.97 0.73 2gaeA1 VAL 125 HG23 0.04 -0.00 -0.13 -0.04 0.95 0.81 2gaeA1 ILE 126 H 0.06 0.78 0.25 -0.55 8.25 8.79 2gaeA1 ILE 126 HA 0.04 0.05 0.74 -0.75 4.18 4.26 2gaeA1 ILE 126 HB -0.01 0.03 0.04 -0.04 1.89 1.91 2gaeA1 ILE 126 HG12 0.02 -0.06 -0.12 -0.04 1.49 1.28 2gaeA1 ILE 126 HG13 0.03 -0.02 -0.16 -0.04 1.21 1.02 2gaeA1 ILE 126 HG23 0.02 0.02 -0.16 -0.04 0.93 0.77 2gaeA1 ILE 126 HD13 -0.04 0.02 -0.18 -0.04 0.88 0.64 2gaeA1 GLN 127 H 0.07 0.12 0.21 -0.55 8.47 8.32 2gaeA1 GLN 127 HA 0.07 0.25 0.81 -0.75 4.36 4.73 2gaeA1 GLN 127 HB2 0.17 -0.09 0.18 -0.04 2.15 2.37 2gaeA1 GLN 127 HB3 0.33 0.07 0.06 -0.04 2.02 2.45 2gaeA1 GLN 127 HG2 0.08 0.00 0.05 -0.04 2.40 2.49 2gaeA1 GLN 127 HG3 0.10 -0.00 0.06 -0.04 2.39 2.50 2gaeA1 GLN 127 HE21 0.05 -0.00 -0.02 -0.04 6.97 6.96 2gaeA1 GLN 127 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.67 2gaeA1 ALA 128 H -0.05 0.55 0.29 -0.55 8.40 8.65 2gaeA1 ALA 128 HA 0.26 0.09 0.72 -0.75 4.34 4.65 2gaeA1 ALA 128 HB3 -0.19 -0.01 -0.28 -0.04 1.41 0.89 2gaeA1 ARG 129 H 0.03 0.79 0.33 -0.55 8.46 9.05 2gaeA1 ARG 129 HA -0.00 0.16 0.82 -0.75 4.34 4.56 2gaeA1 ARG 129 HB2 -0.24 0.12 0.04 -0.04 1.90 1.78 2gaeA1 ARG 129 HB3 -0.16 -0.08 0.12 -0.04 1.80 1.63 2gaeA1 ARG 129 HG2 -1.97 -0.11 -0.41 -0.04 1.67 -0.86 2gaeA1 ARG 129 HG3 -0.89 -0.03 -0.08 -0.04 1.67 0.63 2gaeA1 ARG 129 HD2 -0.28 -0.06 0.01 -0.04 3.22 2.84 2gaeA1 ARG 129 HD3 -0.19 0.03 0.21 -0.04 3.22 3.23 2gaeA1 HIS 130 H 0.03 0.14 0.15 -0.55 8.41 8.18 2gaeA1 HIS 130 HA 0.18 0.12 0.43 -0.75 4.63 4.60 2gaeA1 HIS 130 HB2 -0.05 -0.03 0.07 -0.04 3.26 3.21 2gaeA1 HIS 130 HB3 -0.02 0.05 0.03 -0.04 3.20 3.21 2gaeA1 HIS 130 HD2 -0.22 -0.01 0.05 -0.04 6.97 6.75 2gaeA1 HIS 130 HE1 -0.88 0.03 -0.02 -0.04 7.75 6.84 2gaeA1 THR 131 H 0.06 0.09 -0.11 -0.55 8.28 7.78 2gaeA1 THR 131 HA -0.02 0.20 0.81 -0.75 4.39 4.63 2gaeA1 THR 131 HB -0.09 0.04 0.05 -0.04 4.32 4.28 2gaeA1 THR 131 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 2gaeA1 ARG 132 H -0.71 0.09 0.07 -0.55 8.46 7.37 2gaeA1 ARG 132 HA -0.52 0.20 0.47 -0.75 4.34 3.74 2gaeA1 ARG 132 HB2 -0.53 -0.04 0.13 -0.04 1.90 1.43 2gaeA1 ARG 132 HB3 -0.23 -0.03 -0.01 -0.04 1.80 1.50 2gaeA1 ARG 132 HG2 -0.18 0.06 0.04 -0.04 1.67 1.54 2gaeA1 ARG 132 HG3 -0.35 -0.02 0.04 -0.04 1.67 1.31 2gaeA1 ARG 132 HD2 -0.10 -0.04 -0.00 -0.04 3.22 3.04 2gaeA1 ARG 132 HD3 -0.08 -0.01 -0.03 -0.04 3.22 3.05 2gaeA1 GLN 133 H -0.04 0.57 0.19 -0.55 8.47 8.64 2gaeA1 GLN 133 HA -0.02 0.01 0.43 -0.75 4.36 4.02 2gaeA1 GLN 133 HB2 0.02 -0.08 0.03 -0.04 2.15 2.08 2gaeA1 GLN 133 HB3 -0.04 0.20 -0.20 -0.04 2.02 1.94 2gaeA1 GLN 133 HG2 -0.02 0.16 -0.08 -0.04 2.40 2.42 2gaeA1 GLN 133 HG3 0.14 -0.12 -0.23 -0.04 2.39 2.14 2gaeA1 GLN 133 HE21 -0.05 -0.07 -0.03 -0.04 6.97 6.78 2gaeA1 GLN 133 HE22 -0.07 0.21 -0.15 -0.04 7.69 7.64 2gaeA1 GLY 134 H 0.03 0.12 0.09 -0.55 8.43 8.12 2gaeA1 GLY 134 HA2 0.03 0.05 0.32 -0.51 4.01 3.90 2gaeA1 GLY 134 HA3 0.11 -0.02 0.33 -0.51 4.01 3.91 2gaeA1 GLU 135 H -0.03 0.09 0.17 -0.55 8.60 8.29 2gaeA1 GLU 135 HA -0.06 0.14 0.62 -0.75 4.29 4.24 2gaeA1 GLU 135 HB2 -0.23 -0.04 0.15 -0.04 2.09 1.92 2gaeA1 GLU 135 HB3 -0.25 0.06 0.11 -0.04 1.99 1.87 2gaeA1 GLU 135 HG2 -0.03 0.02 0.10 -0.04 2.34 2.39 2gaeA1 GLU 135 HG3 -0.05 -0.03 -0.00 -0.04 2.34 2.22 2gaeA1 PHE 136 H 0.17 0.40 -0.12 -0.55 8.34 8.23 2gaeA1 PHE 136 HA 0.07 0.14 0.14 -0.75 4.62 4.22 2gaeA1 PHE 136 HB2 0.00 0.10 0.15 -0.04 3.15 3.37 2gaeA1 PHE 136 HB3 0.08 0.03 -0.23 -0.04 3.06 2.91 2gaeA1 PHE 136 HD2 0.04 0.04 -0.13 -0.04 7.28 7.19 2gaeA1 PHE 136 HE2 0.03 -0.05 -0.27 -0.04 7.38 7.04 2gaeA1 PHE 136 HZ 0.03 0.00 -0.09 -0.04 7.32 7.22 2gaeA1 GLN 137 H -0.26 0.36 0.16 -0.55 8.47 8.18 2gaeA1 GLN 137 HA -0.09 0.11 0.74 -0.75 4.36 4.37 2gaeA1 GLN 137 HB2 -0.40 0.06 -0.23 -0.04 2.15 1.54 2gaeA1 GLN 137 HB3 -0.62 -0.02 0.12 -0.04 2.02 1.46 2gaeA1 GLN 137 HG2 -0.15 -0.03 -0.03 -0.04 2.40 2.15 2gaeA1 GLN 137 HG3 -0.13 -0.01 0.04 -0.04 2.39 2.24 2gaeA1 GLN 137 HE21 -0.05 0.21 -0.46 -0.04 6.97 6.64 2gaeA1 GLN 137 HE22 -0.13 -0.04 -0.38 -0.04 7.69 7.09 2gaeA1 TYR 138 H 0.12 0.20 -0.02 -0.55 8.29 8.04 2gaeA1 TYR 138 HA 0.10 0.30 0.98 -0.75 4.56 5.19 2gaeA1 TYR 138 HB2 0.06 -0.10 -0.05 -0.04 3.06 2.94 2gaeA1 TYR 138 HB3 0.06 0.04 -0.03 -0.04 2.98 3.01 2gaeA1 TYR 138 HD2 -0.02 0.14 -0.10 -0.04 7.15 7.13 2gaeA1 TYR 138 HE2 -0.05 0.11 -0.01 -0.04 6.85 6.86 2gaeA1 PRO 139 HA -0.28 0.14 0.36 -0.51 4.44 4.15 2gaeA1 PRO 139 HB2 -0.48 0.03 -0.11 -0.04 2.28 1.68 2gaeA1 PRO 139 HB3 -0.55 0.01 0.00 -0.04 2.02 1.44 2gaeA1 PRO 139 HG2 0.20 0.12 0.01 -0.04 2.03 2.32 2gaeA1 PRO 139 HG3 0.10 0.01 -0.03 -0.04 2.03 2.07 2gaeA1 PRO 139 HD2 0.26 0.11 0.14 -0.04 3.68 4.15 2gaeA1 PRO 139 HD3 0.15 0.29 0.04 -0.04 3.65 4.09 2gaeA1 ILE 140 H -0.36 0.33 0.31 -0.55 8.25 7.97 2gaeA1 ILE 140 HA 0.07 0.14 0.73 -0.75 4.18 4.37 2gaeA1 ILE 140 HB -0.22 -0.05 0.10 -0.04 1.89 1.67 2gaeA1 ILE 140 HG12 -0.05 0.02 -0.03 -0.04 1.49 1.40 2gaeA1 ILE 140 HG13 -0.02 0.10 -0.41 -0.04 1.21 0.84 2gaeA1 ILE 140 HG23 -0.25 0.01 -0.23 -0.04 0.93 0.42 2gaeA1 ILE 140 HD13 -0.13 -0.03 -0.18 -0.04 0.88 0.50 2gaeA1 TYR 141 H 0.43 0.20 0.11 -0.55 8.29 8.48 2gaeA1 TYR 141 HA 0.14 0.22 0.82 -0.75 4.56 4.99 2gaeA1 TYR 141 HB2 0.58 -0.01 0.01 -0.04 3.06 3.60 2gaeA1 TYR 141 HB3 0.36 0.19 0.03 -0.04 2.98 3.52 2gaeA1 TYR 141 HD2 0.36 -0.00 -0.19 -0.04 7.15 7.28 2gaeA1 TYR 141 HE2 0.24 0.12 -0.16 -0.04 6.85 7.01 2gaeA1 ARG 142 H 0.27 0.60 0.24 -0.55 8.46 9.01 2gaeA1 ARG 142 HA 0.17 0.42 0.90 -0.75 4.34 5.07 2gaeA1 ARG 142 HB2 0.10 0.00 0.21 -0.04 1.90 2.17 2gaeA1 ARG 142 HB3 0.12 -0.03 0.05 -0.04 1.80 1.90 2gaeA1 ARG 142 HG2 0.21 -0.07 -0.23 -0.04 1.67 1.54 2gaeA1 ARG 142 HG3 0.12 0.03 -0.11 -0.04 1.67 1.67 2gaeA1 ARG 142 HD2 0.13 0.00 -0.10 -0.04 3.22 3.22 2gaeA1 ARG 142 HD3 0.24 -0.04 -0.01 -0.04 3.22 3.36 2gaeA1 MET 143 H -0.02 0.17 0.05 -0.55 8.47 8.12 2gaeA1 MET 143 HA -0.65 0.11 0.43 -0.75 4.52 3.66 2gaeA1 MET 143 HB2 -0.14 -0.05 -0.11 -0.04 2.15 1.80 2gaeA1 MET 143 HB3 -0.14 -0.03 0.00 -0.04 2.03 1.82 2gaeA1 MET 143 HG2 -0.16 -0.03 -0.14 -0.04 2.63 2.25 2gaeA1 MET 143 HG3 -0.29 0.20 -0.35 -0.04 2.56 2.08 2gaeA1 MET 143 HE3 -0.12 0.03 0.01 -0.04 2.10 1.98 2gaeA1 PRO 144 HA -0.51 0.14 0.68 -0.51 4.44 4.24 2gaeA1 PRO 144 HB2 -0.48 0.09 -0.09 -0.04 2.28 1.76 2gaeA1 PRO 144 HB3 -1.44 -0.04 0.04 -0.04 2.02 0.54 2gaeA1 PRO 144 HG2 -0.62 -0.01 0.01 -0.04 2.03 1.37 2gaeA1 PRO 144 HG3 -0.95 0.02 0.01 -0.04 2.03 1.08 2gaeA1 PRO 144 HD2 -0.96 0.04 0.11 -0.04 3.68 2.83 2gaeA1 PRO 144 HD3 -1.23 0.27 0.22 -0.04 3.65 2.87 2gaeA1 PRO 145 HA -0.08 -0.03 0.48 -0.51 4.44 4.30 2gaeA1 PRO 145 HB2 -0.02 0.06 -0.04 -0.04 2.28 2.24 2gaeA1 PRO 145 HB3 -0.02 -0.00 0.09 -0.04 2.02 2.04 2gaeA1 PRO 145 HG2 0.06 -0.00 0.08 -0.04 2.03 2.13 2gaeA1 PRO 145 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 2gaeA1 PRO 145 HD2 -0.00 0.06 0.24 -0.04 3.68 3.94 2gaeA1 PRO 145 HD3 -0.02 0.18 0.11 -0.04 3.65 3.88 2gaeA1 LYS 146 H -0.07 0.03 0.13 -0.55 8.42 7.96 2gaeA1 LYS 146 HA -0.11 0.13 0.06 -0.75 4.32 3.65 2gaeA1 LYS 146 HB2 -0.06 -0.12 0.10 -0.04 1.87 1.75 2gaeA1 LYS 146 HB3 -0.07 0.07 0.12 -0.04 1.79 1.87 2gaeA1 LYS 146 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.39 2gaeA1 LYS 146 HG3 -0.04 -0.01 -0.21 -0.04 1.46 1.16 2gaeA1 LYS 146 HD2 -0.04 0.03 0.03 -0.04 1.69 1.66 2gaeA1 LYS 146 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.59 2gaeA1 LYS 146 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2gaeA1 LYS 146 HE3 -0.04 0.02 0.03 -0.04 2.99 2.96 2gaeA1 ARG 147 H -0.07 0.12 0.04 -0.55 8.46 8.01 2gaeA1 ARG 147 HA -0.03 0.19 0.75 -0.75 4.34 4.49 2gaeA1 ARG 147 HB2 -0.03 0.08 -0.16 -0.04 1.90 1.75 2gaeA1 ARG 147 HB3 -0.02 -0.03 0.09 -0.04 1.80 1.80 2gaeA1 ARG 147 HG2 -0.02 -0.01 -0.07 -0.04 1.67 1.53 2gaeA1 ARG 147 HG3 -0.06 0.05 -0.27 -0.04 1.67 1.35 2gaeA1 ARG 147 HD2 -0.05 0.09 -0.09 -0.04 3.22 3.13 2gaeA1 ARG 147 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.10 2gaeA1 GLY 148 H -0.04 0.02 -0.02 -0.55 8.43 7.84 2gaeA1 GLY 148 HA2 -0.03 0.02 0.36 -0.51 4.01 3.85 2gaeA1 GLY 148 HA3 -0.03 0.16 0.74 -0.51 4.01 4.37 2gaeA1 ARG 149 H -0.03 0.24 -0.21 -0.55 8.46 7.92 2gaeA1 ARG 149 HA -0.04 0.12 0.55 -0.75 4.34 4.21 2gaeA1 ARG 149 HB2 -0.03 -0.04 0.08 -0.04 1.90 1.86 2gaeA1 ARG 149 HB3 -0.01 -0.01 0.11 -0.04 1.80 1.84 2gaeA1 ARG 149 HG2 0.01 0.17 -0.15 -0.04 1.67 1.65 2gaeA1 ARG 149 HG3 -0.08 -0.02 -0.01 -0.04 1.67 1.53 2gaeA1 ARG 149 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2gaeA1 ARG 149 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2gaeA1 LEU 150 H 0.01 0.32 0.28 -0.55 8.37 8.43 2gaeA1 LEU 150 HA -0.00 0.12 0.76 -0.75 4.35 4.47 2gaeA1 LEU 150 HB2 0.09 0.19 0.28 -0.04 1.64 2.16 2gaeA1 LEU 150 HB3 0.10 0.05 0.10 -0.04 1.64 1.85 2gaeA1 LEU 150 HG -0.08 0.01 0.00 -0.04 1.64 1.54 2gaeA1 LEU 150 HD13 -0.15 0.00 -0.07 -0.04 0.93 0.68 2gaeA1 LEU 150 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 2gaeA1 PRO 151 HA 0.05 0.05 0.44 -0.51 4.44 4.47 2gaeA1 PRO 151 HB2 -0.13 0.03 -0.14 -0.04 2.28 2.00 2gaeA1 PRO 151 HB3 -0.06 -0.02 0.04 -0.04 2.02 1.94 2gaeA1 PRO 151 HG2 -0.06 0.02 -0.09 -0.04 2.03 1.85 2gaeA1 PRO 151 HG3 -0.02 0.08 -0.01 -0.04 2.03 2.03 2gaeA1 PRO 151 HD2 -0.03 0.09 0.11 -0.04 3.68 3.81 2gaeA1 PRO 151 HD3 -0.02 0.15 0.19 -0.04 3.65 3.92 2gaeA1 SER 152 H -0.22 0.04 0.15 -0.55 8.46 7.88 2gaeA1 SER 152 HA -0.59 0.29 0.57 -0.75 4.49 4.01 2gaeA1 SER 152 HB2 -0.44 0.05 0.21 -0.04 3.95 3.72 2gaeA1 SER 152 HB3 -0.68 0.05 0.15 -0.04 3.93 3.41 2gaeA1 ARG 153 H -0.24 0.63 0.26 -0.55 8.46 8.56 2gaeA1 ARG 153 HA -0.53 0.05 0.33 -0.75 4.34 3.44 2gaeA1 ARG 153 HB2 -0.08 0.25 0.01 -0.04 1.90 2.04 2gaeA1 ARG 153 HB3 -0.20 -0.03 0.20 -0.04 1.80 1.73 2gaeA1 ARG 153 HG2 -0.83 -0.11 -0.26 -0.04 1.67 0.43 2gaeA1 ARG 153 HG3 -0.42 -0.08 0.01 -0.04 1.67 1.15 2gaeA1 ARG 153 HD2 -0.07 0.31 0.05 -0.04 3.22 3.47 2gaeA1 ARG 153 HD3 0.02 -0.18 -0.08 -0.04 3.22 2.94 2gaeA1 ALA 154 H -0.22 0.15 -0.13 -0.55 8.40 7.65 2gaeA1 ALA 154 HA -0.10 0.07 0.33 -0.75 4.34 3.88 2gaeA1 ALA 154 HB3 -0.05 0.02 0.03 -0.04 1.41 1.37 2gaeA1 GLU 155 H -0.17 0.08 -0.29 -0.55 8.60 7.68 2gaeA1 GLU 155 HA -0.05 0.06 0.45 -0.75 4.29 4.00 2gaeA1 GLU 155 HB2 -0.15 0.09 0.11 -0.04 2.09 2.10 2gaeA1 GLU 155 HB3 -0.08 0.01 -0.02 -0.04 1.99 1.86 2gaeA1 GLU 155 HG2 -0.04 0.05 0.03 -0.04 2.34 2.34 2gaeA1 GLU 155 HG3 -0.06 -0.03 0.00 -0.04 2.34 2.21 2gaeA1 ILE 156 H -0.30 0.58 -0.21 -0.55 8.25 7.77 2gaeA1 ILE 156 HA -0.18 -0.13 0.48 -0.75 4.18 3.59 2gaeA1 ILE 156 HB -0.80 0.12 0.08 -0.04 1.89 1.26 2gaeA1 ILE 156 HG12 -0.37 -0.07 -0.09 -0.04 1.49 0.92 2gaeA1 ILE 156 HG13 -0.34 0.01 -0.22 -0.04 1.21 0.61 2gaeA1 ILE 156 HG23 -0.71 -0.01 -0.12 -0.04 0.93 0.05 2gaeA1 ILE 156 HD13 -0.75 0.02 -0.19 -0.04 0.88 -0.08 2gaeA1 TYR 157 H -0.19 0.63 -0.00 -0.55 8.29 8.18 2gaeA1 TYR 157 HA 0.08 0.03 0.46 -0.75 4.56 4.39 2gaeA1 TYR 157 HB2 0.01 0.13 0.15 -0.04 3.06 3.31 2gaeA1 TYR 157 HB3 0.06 -0.05 -0.02 -0.04 2.98 2.93 2gaeA1 TYR 157 HD2 0.08 -0.01 -0.03 -0.04 7.15 7.15 2gaeA1 TYR 157 HE2 0.17 0.00 -0.06 -0.04 6.85 6.92 2gaeA1 ALA 158 H 0.09 0.39 -0.27 -0.55 8.40 8.06 2gaeA1 ALA 158 HA 0.09 0.01 0.38 -0.75 4.34 4.06 2gaeA1 ALA 158 HB3 0.04 -0.01 0.08 -0.04 1.41 1.49 2gaeA1 GLY 159 H 0.07 0.28 -0.64 -0.55 8.43 7.60 2gaeA1 GLY 159 HA2 0.11 0.08 0.28 -0.51 4.01 3.97 2gaeA1 GLY 159 HA3 0.08 0.08 0.73 -0.51 4.01 4.39 2gaeA1 ALA 160 H -0.01 0.44 0.16 -0.55 8.40 8.44 2gaeA1 ALA 160 HA 0.01 0.04 0.44 -0.75 4.34 4.07 2gaeA1 ALA 160 HB3 -0.05 -0.03 -0.08 -0.04 1.41 1.20 2gaeA1 LEU 161 H -0.01 0.07 -0.17 -0.55 8.37 7.70 2gaeA1 LEU 161 HA 0.06 0.05 0.58 -0.75 4.35 4.29 2gaeA1 LEU 161 HB2 -0.11 0.02 0.04 -0.04 1.64 1.55 2gaeA1 LEU 161 HB3 0.13 0.05 -0.06 -0.04 1.64 1.72 2gaeA1 LEU 161 HG -0.19 -0.08 -0.07 -0.04 1.64 1.25 2gaeA1 LEU 161 HD13 -0.40 0.01 -0.07 -0.04 0.93 0.42 2gaeA1 LEU 161 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.76 2gaeA1 SER 162 H 0.23 0.06 0.12 -0.55 8.46 8.31 2gaeA1 SER 162 HA 0.08 0.16 0.41 -0.75 4.49 4.39 2gaeA1 SER 162 HB2 0.04 0.11 0.14 -0.04 3.95 4.21 2gaeA1 SER 162 HB3 -0.09 -0.02 0.07 -0.04 3.93 3.85 2gaeA1 ASP 163 H 0.01 0.10 0.18 -0.55 8.40 8.15 2gaeA1 ASP 163 HA 0.11 0.26 0.89 -0.75 4.63 5.14 2gaeA1 ASP 163 HB2 0.05 -0.02 0.08 -0.04 2.71 2.79 2gaeA1 ASP 163 HB3 0.09 0.02 0.10 -0.04 2.70 2.88 2gaeA1 LYS 164 H -0.13 0.01 0.07 -0.55 8.42 7.81 2gaeA1 LYS 164 HA -0.08 0.16 0.58 -0.75 4.32 4.23 2gaeA1 LYS 164 HB2 -0.18 0.06 0.12 -0.04 1.87 1.83 2gaeA1 LYS 164 HB3 -0.18 -0.05 0.13 -0.04 1.79 1.65 2gaeA1 LYS 164 HG2 -0.99 -0.10 -0.08 -0.04 1.46 0.25 2gaeA1 LYS 164 HG3 -0.83 0.08 -0.19 -0.04 1.46 0.48 2gaeA1 LYS 164 HD2 -0.25 -0.05 0.03 -0.04 1.69 1.39 2gaeA1 LYS 164 HD3 -0.45 0.03 -0.01 -0.04 1.68 1.21 2gaeA1 LYS 164 HE2 -0.15 0.03 -0.01 -0.04 2.99 2.82 2gaeA1 LYS 164 HE3 -0.14 -0.00 0.02 -0.04 2.99 2.82 2gaeA1 TYR 165 H 0.02 -0.00 -0.69 -0.55 8.29 7.06 2gaeA1 TYR 165 HA 0.08 0.22 0.57 -0.75 4.56 4.66 2gaeA1 TYR 165 HB2 0.25 0.05 -0.15 -0.04 3.06 3.17 2gaeA1 TYR 165 HB3 0.21 0.10 0.01 -0.04 2.98 3.26 2gaeA1 TYR 165 HD2 0.04 0.02 -0.14 -0.04 7.15 7.03 2gaeA1 TYR 165 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.78 2gaeA1 ILE 166 H 0.05 0.24 -0.39 -0.55 8.25 7.60 2gaeA1 ILE 166 HA -0.26 0.08 0.52 -0.75 4.18 3.77 2gaeA1 ILE 166 HB -0.13 0.16 0.08 -0.04 1.89 1.97 2gaeA1 ILE 166 HG12 -0.66 -0.08 -0.06 -0.04 1.49 0.66 2gaeA1 ILE 166 HG13 -0.20 -0.01 -0.12 -0.04 1.21 0.84 2gaeA1 ILE 166 HG23 -0.63 -0.03 -0.28 -0.04 0.93 -0.04 2gaeA1 ILE 166 HD13 -0.10 -0.01 -0.00 -0.04 0.88 0.73 2gaeA1 LEU 167 H -0.22 0.57 0.37 -0.55 8.37 8.55 2gaeA1 LEU 167 HA 0.00 0.19 0.87 -0.75 4.35 4.65 2gaeA1 LEU 167 HB2 -0.32 0.08 -0.03 -0.04 1.64 1.33 2gaeA1 LEU 167 HB3 -0.38 -0.07 -0.12 -0.04 1.64 1.03 2gaeA1 LEU 167 HG -0.00 -0.00 -0.26 -0.04 1.64 1.33 2gaeA1 LEU 167 HD13 -0.26 0.03 -0.40 -0.04 0.93 0.26 2gaeA1 LEU 167 HD23 0.10 0.01 -0.06 -0.04 0.89 0.89 2gaeA1 ALA 168 H -0.24 0.19 0.23 -0.55 8.40 8.04 2gaeA1 ALA 168 HA 0.10 0.15 0.33 -0.75 4.34 4.16 2gaeA1 ALA 168 HB3 0.05 0.02 -0.21 -0.04 1.41 1.23 2gaeA1 TYR 169 H 0.26 0.75 0.15 -0.55 8.29 8.89 2gaeA1 TYR 169 HA 0.03 0.09 0.56 -0.75 4.56 4.50 2gaeA1 TYR 169 HB2 0.07 0.09 -0.10 -0.04 3.06 3.07 2gaeA1 TYR 169 HB3 0.07 -0.03 -0.36 -0.04 2.98 2.62 2gaeA1 TYR 169 HD2 0.02 0.06 -0.38 -0.04 7.15 6.81 2gaeA1 TYR 169 HE2 0.02 0.16 -0.07 -0.04 6.85 6.92 2gaeA1 SER 170 H 0.20 0.61 0.02 -0.55 8.46 8.74 2gaeA1 SER 170 HA 0.32 0.24 1.14 -0.75 4.49 5.44 2gaeA1 SER 170 HB2 0.10 0.07 0.05 -0.04 3.95 4.12 2gaeA1 SER 170 HB3 0.08 0.10 -0.07 -0.04 3.93 3.99 2gaeA1 ASN 171 H 0.18 0.49 0.25 -0.55 8.53 8.91 2gaeA1 ASN 171 HA -0.28 0.09 0.19 -0.75 4.76 4.01 2gaeA1 ASN 171 HB2 0.04 0.18 0.12 -0.04 2.88 3.18 2gaeA1 ASN 171 HB3 -0.00 -0.05 0.08 -0.04 2.79 2.77 2gaeA1 ASN 171 HD21 -0.47 -0.01 0.00 -0.04 7.03 6.51 2gaeA1 ASN 171 HD22 -1.58 -0.01 -0.09 -0.04 7.74 6.01 2gaeA1 SER 172 H 0.10 0.16 -0.29 -0.55 8.46 7.89 2gaeA1 SER 172 HA -0.20 0.15 0.85 -0.75 4.49 4.53 2gaeA1 SER 172 HB2 -0.05 0.21 -0.12 -0.04 3.95 3.95 2gaeA1 SER 172 HB3 -0.01 -0.01 -0.06 -0.04 3.93 3.81 2gaeA1 LEU 173 H -0.55 0.23 0.16 -0.55 8.37 7.67 2gaeA1 LEU 173 HA -0.16 0.18 0.48 -0.75 4.35 4.10 2gaeA1 LEU 173 HB2 -0.71 0.02 0.16 -0.04 1.64 1.07 2gaeA1 LEU 173 HB3 -0.22 0.01 -0.03 -0.04 1.64 1.36 2gaeA1 LEU 173 HG -0.39 0.07 0.03 -0.04 1.64 1.30 2gaeA1 LEU 173 HD13 -0.32 0.01 -0.05 -0.04 0.93 0.53 2gaeA1 LEU 173 HD23 -0.10 0.01 0.03 -0.04 0.89 0.79 2gaeA1 MET 174 H -0.08 0.12 -0.01 -0.55 8.47 7.96 2gaeA1 MET 174 HA 0.12 0.13 0.53 -0.75 4.52 4.54 2gaeA1 MET 174 HB2 0.05 0.05 0.10 -0.04 2.15 2.31 2gaeA1 MET 174 HB3 0.04 0.00 0.04 -0.04 2.03 2.07 2gaeA1 MET 174 HG2 0.13 0.12 0.05 -0.04 2.63 2.89 2gaeA1 MET 174 HG3 0.14 -0.04 -0.15 -0.04 2.56 2.47 2gaeA1 MET 174 HE3 0.12 0.04 0.01 -0.04 2.10 2.23 2gaeA1 ASP 175 H 0.01 0.07 -0.38 -0.55 8.40 7.55 2gaeA1 ASP 175 HA 0.05 0.06 0.37 -0.75 4.63 4.35 2gaeA1 ASP 175 HB2 0.02 0.09 0.04 -0.04 2.71 2.82 2gaeA1 ASP 175 HB3 0.02 0.03 -0.03 -0.04 2.70 2.68 2gaeA1 ASN 176 H 0.05 0.32 -0.29 -0.55 8.53 8.06 2gaeA1 ASN 176 HA -0.00 0.05 0.40 -0.75 4.76 4.45 2gaeA1 ASN 176 HB2 0.13 0.14 0.13 -0.04 2.88 3.24 2gaeA1 ASN 176 HB3 0.11 0.02 -0.01 -0.04 2.79 2.87 2gaeA1 ASN 176 HD21 0.16 0.25 -0.13 -0.04 7.03 7.27 2gaeA1 ASN 176 HD22 0.21 0.06 -0.07 -0.04 7.74 7.89 2gaeA1 PHE 177 H 0.21 0.34 -0.23 -0.55 8.34 8.11 2gaeA1 PHE 177 HA 0.02 0.07 0.48 -0.75 4.62 4.44 2gaeA1 PHE 177 HB2 0.06 0.05 0.13 -0.04 3.15 3.36 2gaeA1 PHE 177 HB3 0.03 0.11 0.21 -0.04 3.06 3.36 2gaeA1 PHE 177 HD2 0.01 0.05 0.00 -0.04 7.28 7.30 2gaeA1 PHE 177 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.28 2gaeA1 PHE 177 HZ -0.06 -0.13 0.02 -0.04 7.32 7.11 2gaeA1 ILE 178 H 0.07 0.60 -0.04 -0.55 8.25 8.33 2gaeA1 ILE 178 HA -0.31 -0.05 0.43 -0.75 4.18 3.50 2gaeA1 ILE 178 HB -0.00 0.11 0.11 -0.04 1.89 2.06 2gaeA1 ILE 178 HG12 0.05 -0.08 0.02 -0.04 1.49 1.44 2gaeA1 ILE 178 HG13 0.14 0.22 0.06 -0.04 1.21 1.58 2gaeA1 ILE 178 HG23 -0.04 -0.01 -0.01 -0.04 0.93 0.83 2gaeA1 ILE 178 HD13 0.10 -0.02 -0.06 -0.04 0.88 0.85 2gaeA1 MET 179 H -0.05 0.37 -0.53 -0.55 8.47 7.71 2gaeA1 MET 179 HA -0.05 0.08 0.44 -0.75 4.52 4.24 2gaeA1 MET 179 HB2 -0.09 -0.01 0.02 -0.04 2.15 2.03 2gaeA1 MET 179 HB3 -0.10 0.18 0.07 -0.04 2.03 2.15 2gaeA1 MET 179 HG2 -0.48 0.00 -0.32 -0.04 2.63 1.79 2gaeA1 MET 179 HG3 -0.22 0.02 -0.38 -0.04 2.56 1.93 2gaeA1 MET 179 HE3 -1.09 0.01 -0.23 -0.04 2.10 0.75 2gaeA1 ASP 180 H -0.08 0.42 -0.20 -0.55 8.40 7.98 2gaeA1 ASP 180 HA 0.13 0.05 0.49 -0.75 4.63 4.55 2gaeA1 ASP 180 HB2 -0.20 0.17 0.24 -0.04 2.71 2.87 2gaeA1 ASP 180 HB3 -0.11 -0.10 0.01 -0.04 2.70 2.46 2gaeA1 VAL 181 H -0.37 0.42 -0.06 -0.55 8.24 7.67 2gaeA1 VAL 181 HA -0.23 0.03 0.34 -0.75 4.13 3.51 2gaeA1 VAL 181 HB -0.32 0.05 0.13 -0.04 2.12 1.94 2gaeA1 VAL 181 HG13 -0.18 -0.03 -0.07 -0.04 0.97 0.65 2gaeA1 VAL 181 HG23 -0.74 0.02 0.01 -0.04 0.95 0.19 2gaeA1 GLN 182 H -0.11 0.53 -0.04 -0.55 8.47 8.31 2gaeA1 GLN 182 HA -0.04 -0.03 0.54 -0.75 4.36 4.08 2gaeA1 GLN 182 HB2 -0.01 0.14 0.25 -0.04 2.15 2.49 2gaeA1 GLN 182 HB3 0.04 -0.02 0.05 -0.04 2.02 2.05 2gaeA1 GLN 182 HG2 -0.03 -0.05 0.09 -0.04 2.40 2.37 2gaeA1 GLN 182 HG3 0.01 -0.01 0.07 -0.04 2.39 2.43 2gaeA1 GLN 182 HE21 -0.02 -0.05 0.03 -0.04 6.97 6.89 2gaeA1 GLN 182 HE22 -0.04 -0.05 -0.00 -0.04 7.69 7.56 2gaeA1 GLY 183 H 0.06 0.44 -0.36 -0.55 8.43 8.02 2gaeA1 GLY 183 HA2 0.16 0.05 0.33 -0.51 4.01 4.04 2gaeA1 GLY 183 HA3 0.06 0.06 0.65 -0.51 4.01 4.27 2gaeA1 SER 184 H 0.10 0.19 -0.11 -0.55 8.46 8.09 2gaeA1 SER 184 HA 0.03 0.19 0.43 -0.75 4.49 4.39 2gaeA1 SER 184 HB2 -0.48 0.04 0.16 -0.04 3.95 3.63 2gaeA1 SER 184 HB3 -0.04 -0.06 0.12 -0.04 3.93 3.91 2gaeA1 GLY 185 H -0.27 0.52 0.32 -0.55 8.43 8.44 2gaeA1 GLY 185 HA2 0.13 0.06 0.60 -0.51 4.01 4.29 2gaeA1 GLY 185 HA3 -0.04 0.03 0.23 -0.51 4.01 3.72 2gaeA1 TYR 186 H 0.31 0.25 0.20 -0.55 8.29 8.50 2gaeA1 TYR 186 HA 0.24 0.29 0.90 -0.75 4.56 5.23 2gaeA1 TYR 186 HB2 0.09 0.13 0.19 -0.04 3.06 3.43 2gaeA1 TYR 186 HB3 0.11 -0.04 -0.02 -0.04 2.98 2.99 2gaeA1 TYR 186 HD2 0.17 0.01 -0.08 -0.04 7.15 7.21 2gaeA1 TYR 186 HE2 -0.25 -0.01 -0.07 -0.04 6.85 6.48 2gaeA1 ILE 187 H 0.13 0.81 0.34 -0.55 8.25 8.98 2gaeA1 ILE 187 HA -0.01 0.14 0.98 -0.75 4.18 4.54 2gaeA1 ILE 187 HB 0.12 0.07 0.01 -0.04 1.89 2.05 2gaeA1 ILE 187 HG12 -0.06 -0.01 -0.15 -0.04 1.49 1.23 2gaeA1 ILE 187 HG13 0.06 -0.03 -0.50 -0.04 1.21 0.69 2gaeA1 ILE 187 HG23 -0.64 -0.00 -0.36 -0.04 0.93 -0.12 2gaeA1 ILE 187 HD13 -0.12 0.00 -0.25 -0.04 0.88 0.48 2gaeA1 ASP 188 H -0.08 0.72 0.20 -0.55 8.40 8.68 2gaeA1 ASP 188 HA -0.01 0.13 0.83 -0.75 4.63 4.83 2gaeA1 ASP 188 HB2 0.02 -0.00 -0.07 -0.04 2.71 2.62 2gaeA1 ASP 188 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 2gaeA1 PHE 189 H 0.14 0.23 0.11 -0.55 8.34 8.26 2gaeA1 PHE 189 HA -0.08 0.36 0.53 -0.75 4.62 4.67 2gaeA1 PHE 189 HB2 0.01 -0.02 0.06 -0.04 3.15 3.16 2gaeA1 PHE 189 HB3 -0.06 -0.03 0.11 -0.04 3.06 3.04 2gaeA1 PHE 189 HD2 -0.18 0.01 -0.14 -0.04 7.28 6.93 2gaeA1 PHE 189 HE2 -0.09 0.01 -0.22 -0.04 7.38 7.05 2gaeA1 PHE 189 HZ 0.05 0.18 -0.12 -0.04 7.32 7.39 2gaeA1 GLY 190 H 0.08 0.02 -0.29 -0.55 8.43 7.69 2gaeA1 GLY 190 HA2 0.05 0.02 0.25 -0.51 4.01 3.82 2gaeA1 GLY 190 HA3 0.04 0.10 0.33 -0.51 4.01 3.98 2gaeA1 ASP 191 H 0.11 -0.05 -0.40 -0.55 8.40 7.51 2gaeA1 ASP 191 HA 0.04 0.27 0.90 -0.75 4.63 5.09 2gaeA1 ASP 191 HB2 0.04 -0.16 0.22 -0.04 2.71 2.77 2gaeA1 ASP 191 HB3 0.05 0.10 0.05 -0.04 2.70 2.86 2gaeA1 GLY 192 H 0.03 0.12 0.12 -0.55 8.43 8.15 2gaeA1 GLY 192 HA2 0.02 0.09 0.29 -0.51 4.01 3.90 2gaeA1 GLY 192 HA3 0.02 -0.00 0.33 -0.51 4.01 3.84 2gaeA1 SER 193 H 0.05 -0.10 -0.47 -0.55 8.46 7.40 2gaeA1 SER 193 HA 0.02 0.06 -0.13 -0.75 4.49 3.69 2gaeA1 SER 193 HB2 0.05 0.13 0.06 -0.04 3.95 4.15 2gaeA1 SER 193 HB3 0.04 -0.07 0.04 -0.04 3.93 3.90 2gaeA1 PRO 194 HA -0.07 0.03 0.51 -0.51 4.44 4.40 2gaeA1 PRO 194 HB2 -0.06 0.12 -0.01 -0.04 2.28 2.29 2gaeA1 PRO 194 HB3 -0.15 -0.00 0.13 -0.04 2.02 1.96 2gaeA1 PRO 194 HG2 -0.02 0.04 0.07 -0.04 2.03 2.07 2gaeA1 PRO 194 HG3 -0.04 0.04 0.08 -0.04 2.03 2.07 2gaeA1 PRO 194 HD2 0.01 0.09 0.15 -0.04 3.68 3.89 2gaeA1 PRO 194 HD3 -0.00 0.09 0.13 -0.04 3.65 3.82 2gaeA1 LEU 195 H -0.12 0.05 0.15 -0.55 8.37 7.91 2gaeA1 LEU 195 HA 0.04 0.09 0.51 -0.75 4.35 4.24 2gaeA1 LEU 195 HB2 -0.14 -0.04 0.12 -0.04 1.64 1.53 2gaeA1 LEU 195 HB3 0.21 0.02 -0.17 -0.04 1.64 1.65 2gaeA1 LEU 195 HG -0.02 -0.00 -0.00 -0.04 1.64 1.58 2gaeA1 LEU 195 HD13 0.15 -0.01 -0.09 -0.04 0.93 0.94 2gaeA1 LEU 195 HD23 0.07 -0.01 -0.21 -0.04 0.89 0.71 2gaeA1 ASN 196 H 0.08 0.65 0.36 -0.55 8.53 9.07 2gaeA1 ASN 196 HA 0.00 0.14 0.88 -0.75 4.76 5.03 2gaeA1 ASN 196 HB2 0.06 0.03 0.22 -0.04 2.88 3.15 2gaeA1 ASN 196 HB3 -0.25 0.04 -0.02 -0.04 2.79 2.52 2gaeA1 ASN 196 HD21 0.25 -0.06 -0.05 -0.04 7.03 7.13 2gaeA1 ASN 196 HD22 0.17 -0.01 0.12 -0.04 7.74 7.98 2gaeA1 PHE 197 H 0.05 0.23 0.19 -0.55 8.34 8.25 2gaeA1 PHE 197 HA -0.33 0.22 0.97 -0.75 4.62 4.73 2gaeA1 PHE 197 HB2 -0.01 -0.10 -0.02 -0.04 3.15 2.98 2gaeA1 PHE 197 HB3 -0.12 0.16 -0.03 -0.04 3.06 3.02 2gaeA1 PHE 197 HD2 -0.61 0.10 -0.20 -0.04 7.28 6.53 2gaeA1 PHE 197 HE2 -0.32 -0.03 -0.15 -0.04 7.38 6.84 2gaeA1 PHE 197 HZ -0.12 0.00 -0.11 -0.04 7.32 7.06 2gaeA1 PHE 198 H -0.40 0.57 0.30 -0.55 8.34 8.25 2gaeA1 PHE 198 HA -0.24 0.25 0.85 -0.75 4.62 4.72 2gaeA1 PHE 198 HB2 -0.37 -0.05 0.02 -0.04 3.15 2.71 2gaeA1 PHE 198 HB3 -0.12 0.02 -0.13 -0.04 3.06 2.78 2gaeA1 PHE 198 HD2 -0.07 -0.01 -0.47 -0.04 7.28 6.69 2gaeA1 PHE 198 HE2 0.03 -0.02 -0.16 -0.04 7.38 7.18 2gaeA1 PHE 198 HZ 0.21 0.02 -0.14 -0.04 7.32 7.37 2gaeA1 SER 199 H -0.11 0.43 0.16 -0.55 8.46 8.40 2gaeA1 SER 199 HA -0.17 0.16 1.03 -0.75 4.49 4.76 2gaeA1 SER 199 HB2 0.00 0.02 0.14 -0.04 3.95 4.07 2gaeA1 SER 199 HB3 -0.26 -0.05 0.00 -0.04 3.93 3.58 2gaeA1 TYR 200 H 0.17 0.08 0.24 -0.55 8.29 8.23 2gaeA1 TYR 200 HA -0.17 0.10 0.62 -0.75 4.56 4.36 2gaeA1 TYR 200 HB2 -0.04 0.13 0.27 -0.04 3.06 3.39 2gaeA1 TYR 200 HB3 -0.02 -0.08 0.19 -0.04 2.98 3.02 2gaeA1 TYR 200 HD2 -0.12 0.03 -0.03 -0.04 7.15 6.99 2gaeA1 TYR 200 HE2 -0.06 -0.00 -0.13 -0.04 6.85 6.61 2gaeA1 ALA 201 H -0.68 0.55 0.50 -0.55 8.40 8.22 2gaeA1 ALA 201 HA -0.22 0.16 0.91 -0.75 4.34 4.43 2gaeA1 ALA 201 HB3 -0.11 -0.02 -0.28 -0.04 1.41 0.95 2gaeA1 GLY 202 H -0.91 0.32 0.35 -0.55 8.43 7.65 2gaeA1 GLY 202 HA2 -0.39 0.03 0.31 -0.51 4.01 3.46 2gaeA1 GLY 202 HA3 -0.17 0.13 0.54 -0.51 4.01 3.99 2gaeA1 LYS 203 H 0.10 0.16 0.21 -0.55 8.42 8.33 2gaeA1 LYS 203 HA 0.09 0.38 1.09 -0.75 4.32 5.13 2gaeA1 LYS 203 HB2 0.14 -0.02 0.09 -0.04 1.87 2.04 2gaeA1 LYS 203 HB3 0.12 -0.21 0.22 -0.04 1.79 1.88 2gaeA1 LYS 203 HG2 0.11 0.07 -0.00 -0.04 1.46 1.60 2gaeA1 LYS 203 HG3 0.33 0.00 -0.22 -0.04 1.46 1.53 2gaeA1 LYS 203 HD2 0.13 0.05 -0.04 -0.04 1.69 1.78 2gaeA1 LYS 203 HD3 0.12 -0.02 -0.02 -0.04 1.68 1.72 2gaeA1 LYS 203 HE2 0.18 0.00 -0.04 -0.04 2.99 3.09 2gaeA1 LYS 203 HE3 0.22 -0.02 -0.01 -0.04 2.99 3.14 2gaeA1 ASN 204 H 0.17 0.16 0.30 -0.55 8.53 8.61 2gaeA1 ASN 204 HA 0.28 0.20 0.70 -0.75 4.76 5.19 2gaeA1 ASN 204 HB2 0.21 0.13 0.04 -0.04 2.88 3.21 2gaeA1 ASN 204 HB3 0.27 0.04 0.03 -0.04 2.79 3.08 2gaeA1 ASN 204 HD21 0.02 0.43 0.30 -0.04 7.03 7.74 2gaeA1 ASN 204 HD22 -0.02 0.30 0.08 -0.04 7.74 8.06 2gaeA1 GLY 205 H 0.10 0.04 -0.09 -0.55 8.43 7.93 2gaeA1 GLY 205 HA2 0.01 -0.01 0.29 -0.51 4.01 3.79 2gaeA1 GLY 205 HA3 -0.02 0.21 0.63 -0.51 4.01 4.32 2gaeA1 HIS 206 H 0.21 0.13 -0.49 -0.55 8.41 7.72 2gaeA1 HIS 206 HA -0.01 0.09 0.69 -0.75 4.63 4.65 2gaeA1 HIS 206 HB2 0.02 0.01 -0.20 -0.04 3.26 3.05 2gaeA1 HIS 206 HB3 0.00 0.02 -0.14 -0.04 3.20 3.04 2gaeA1 HIS 206 HD2 0.00 0.12 -0.26 -0.04 6.97 6.79 2gaeA1 HIS 206 HE1 -0.02 -0.03 -0.00 -0.04 7.75 7.65 2gaeA1 ALA 207 H 0.02 0.13 0.11 -0.55 8.40 8.11 2gaeA1 ALA 207 HA -0.08 0.02 0.36 -0.75 4.34 3.88 2gaeA1 ALA 207 HB3 -0.08 0.02 0.08 -0.04 1.41 1.40 2gaeA1 TYR 208 H -0.25 0.09 0.17 -0.55 8.29 7.75 2gaeA1 TYR 208 HA 0.04 0.02 0.66 -0.75 4.56 4.53 2gaeA1 TYR 208 HB2 0.05 0.05 0.06 -0.04 3.06 3.18 2gaeA1 TYR 208 HB3 0.04 0.01 0.08 -0.04 2.98 3.06 2gaeA1 TYR 208 HD2 0.01 0.00 -0.27 -0.04 7.15 6.85 2gaeA1 TYR 208 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.76 2gaeA1 ARG 209 H 0.17 0.19 0.28 -0.55 8.46 8.55 2gaeA1 ARG 209 HA 0.16 0.14 0.72 -0.75 4.34 4.60 2gaeA1 ARG 209 HB2 0.05 0.11 0.17 -0.04 1.90 2.19 2gaeA1 ARG 209 HB3 0.04 -0.00 -0.01 -0.04 1.80 1.78 2gaeA1 ARG 209 HG2 0.03 -0.04 0.06 -0.04 1.67 1.68 2gaeA1 ARG 209 HG3 0.06 0.10 0.02 -0.04 1.67 1.81 2gaeA1 ARG 209 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.16 2gaeA1 ARG 209 HD3 0.03 0.03 -0.07 -0.04 3.22 3.17 2gaeA1 SER 210 H 0.07 0.18 0.09 -0.55 8.46 8.25 2gaeA1 SER 210 HA 0.03 0.11 0.46 -0.75 4.49 4.33 2gaeA1 SER 210 HB2 0.03 0.11 0.06 -0.04 3.95 4.11 2gaeA1 SER 210 HB3 0.03 0.06 0.20 -0.04 3.93 4.18 2gaeA1 ILE 211 H 0.04 0.29 0.23 -0.55 8.25 8.26 2gaeA1 ILE 211 HA -0.12 0.12 0.36 -0.75 4.18 3.78 2gaeA1 ILE 211 HB -0.01 -0.03 0.13 -0.04 1.89 1.94 2gaeA1 ILE 211 HG12 -0.71 0.01 0.00 -0.04 1.49 0.75 2gaeA1 ILE 211 HG13 -0.30 0.07 -0.03 -0.04 1.21 0.90 2gaeA1 ILE 211 HG23 -0.23 -0.00 -0.18 -0.04 0.93 0.47 2gaeA1 ILE 211 HD13 -0.14 0.02 -0.02 -0.04 0.88 0.70 2gaeA1 GLY 212 H 0.01 0.06 -0.27 -0.55 8.43 7.68 2gaeA1 GLY 212 HA2 -0.04 0.09 0.44 -0.51 4.01 3.99 2gaeA1 GLY 212 HA3 -0.00 0.03 0.19 -0.51 4.01 3.72 2gaeA1 LYS 213 H -0.01 0.11 -0.12 -0.55 8.42 7.84 2gaeA1 LYS 213 HA -0.01 0.02 0.32 -0.75 4.32 3.89 2gaeA1 LYS 213 HB2 -0.01 0.12 0.17 -0.04 1.87 2.11 2gaeA1 LYS 213 HB3 -0.01 0.04 -0.02 -0.04 1.79 1.76 2gaeA1 LYS 213 HG2 0.01 -0.06 0.06 -0.04 1.46 1.42 2gaeA1 LYS 213 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 2gaeA1 LYS 213 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2gaeA1 LYS 213 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2gaeA1 LYS 213 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 2gaeA1 LYS 213 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2gaeA1 VAL 214 H -0.06 0.33 -0.25 -0.55 8.24 7.71 2gaeA1 VAL 214 HA -0.06 0.03 0.34 -0.75 4.13 3.69 2gaeA1 VAL 214 HB -0.15 0.10 0.08 -0.04 2.12 2.11 2gaeA1 VAL 214 HG13 -0.12 0.01 -0.12 -0.04 0.97 0.70 2gaeA1 VAL 214 HG23 -0.06 0.03 -0.06 -0.04 0.95 0.81 2gaeA1 LEU 215 H -0.18 0.48 -0.12 -0.55 8.37 8.01 2gaeA1 LEU 215 HA -0.22 0.02 0.40 -0.75 4.35 3.79 2gaeA1 LEU 215 HB2 -0.19 0.09 0.11 -0.04 1.64 1.60 2gaeA1 LEU 215 HB3 -0.26 -0.09 -0.03 -0.04 1.64 1.23 2gaeA1 LEU 215 HG -0.53 0.03 0.03 -0.04 1.64 1.13 2gaeA1 LEU 215 HD13 -0.45 -0.01 -0.07 -0.04 0.93 0.36 2gaeA1 LEU 215 HD23 -1.61 -0.00 -0.05 -0.04 0.89 -0.81 2gaeA1 ILE 216 H -0.06 0.45 -0.25 -0.55 8.25 7.85 2gaeA1 ILE 216 HA 0.00 0.28 0.69 -0.75 4.18 4.40 2gaeA1 ILE 216 HB -0.01 0.06 0.16 -0.04 1.89 2.06 2gaeA1 ILE 216 HG12 0.01 0.02 -0.20 -0.04 1.49 1.28 2gaeA1 ILE 216 HG13 -0.01 0.14 -0.10 -0.04 1.21 1.19 2gaeA1 ILE 216 HG23 0.01 -0.03 -0.02 -0.04 0.93 0.85 2gaeA1 ILE 216 HD13 0.01 -0.05 -0.12 -0.04 0.88 0.68 2gaeA1 ASP 217 H -0.03 0.83 0.12 -0.55 8.40 8.78 2gaeA1 ASP 217 HA -0.00 0.01 0.43 -0.75 4.63 4.31 2gaeA1 ASP 217 HB2 -0.02 0.06 0.08 -0.04 2.71 2.79 2gaeA1 ASP 217 HB3 -0.01 -0.04 0.19 -0.04 2.70 2.81 2gaeA1 ARG 218 H -0.01 0.03 -1.02 -0.55 8.46 6.91 2gaeA1 ARG 218 HA 0.01 0.14 0.73 -0.75 4.34 4.47 2gaeA1 ARG 218 HB2 -0.03 0.03 0.02 -0.04 1.90 1.88 2gaeA1 ARG 218 HB3 0.03 -0.06 0.08 -0.04 1.80 1.81 2gaeA1 ARG 218 HG2 0.00 -0.03 0.04 -0.04 1.67 1.64 2gaeA1 ARG 218 HG3 -0.03 0.11 -0.24 -0.04 1.67 1.47 2gaeA1 ARG 218 HD2 -0.10 -0.01 -0.17 -0.04 3.22 2.89 2gaeA1 ARG 218 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.10 2gaeA1 GLY 219 H 0.02 0.41 0.07 -0.55 8.43 8.38 2gaeA1 GLY 219 HA2 0.04 0.03 0.36 -0.51 4.01 3.93 2gaeA1 GLY 219 HA3 0.05 0.05 0.48 -0.51 4.01 4.08 2gaeA1 GLU 220 H 0.05 0.14 -0.26 -0.55 8.60 7.99 2gaeA1 GLU 220 HA 0.22 0.05 0.38 -0.75 4.29 4.18 2gaeA1 GLU 220 HB2 -0.04 0.00 0.11 -0.04 2.09 2.12 2gaeA1 GLU 220 HB3 0.47 -0.03 0.01 -0.04 1.99 2.40 2gaeA1 GLU 220 HG2 0.12 0.04 -0.07 -0.04 2.34 2.39 2gaeA1 GLU 220 HG3 0.17 -0.04 -0.01 -0.04 2.34 2.42 2gaeA1 VAL 221 H 0.05 0.43 -0.16 -0.55 8.24 8.01 2gaeA1 VAL 221 HA 0.17 0.16 0.64 -0.75 4.13 4.35 2gaeA1 VAL 221 HB 0.05 -0.08 -0.18 -0.04 2.12 1.86 2gaeA1 VAL 221 HG13 0.15 0.03 -0.21 -0.04 0.97 0.90 2gaeA1 VAL 221 HG23 0.19 -0.00 -0.24 -0.04 0.95 0.86 2gaeA1 LYS 222 H 0.10 0.16 0.04 -0.55 8.42 8.16 2gaeA1 LYS 222 HA 0.04 0.14 0.59 -0.75 4.32 4.33 2gaeA1 LYS 222 HB2 0.04 0.00 0.10 -0.04 1.87 1.97 2gaeA1 LYS 222 HB3 0.02 -0.09 0.05 -0.04 1.79 1.73 2gaeA1 LYS 222 HG2 0.04 0.07 0.00 -0.04 1.46 1.53 2gaeA1 LYS 222 HG3 0.04 0.07 0.02 -0.04 1.46 1.55 2gaeA1 LYS 222 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 2gaeA1 LYS 222 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 2gaeA1 LYS 222 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2gaeA1 LYS 222 HE3 0.02 0.04 0.00 -0.04 2.99 3.02 2gaeA1 LYS 223 H 0.02 0.19 0.17 -0.55 8.42 8.25 2gaeA1 LYS 223 HA 0.02 0.08 0.28 -0.75 4.32 3.95 2gaeA1 LYS 223 HB2 0.01 0.05 0.16 -0.04 1.87 2.05 2gaeA1 LYS 223 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 2gaeA1 LYS 223 HG2 0.01 0.02 -0.11 -0.04 1.46 1.34 2gaeA1 LYS 223 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2gaeA1 LYS 223 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2gaeA1 LYS 223 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 2gaeA1 LYS 223 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2gaeA1 LYS 223 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2gaeA1 GLU 224 H 0.02 0.05 -0.23 -0.55 8.60 7.90 2gaeA1 GLU 224 HA 0.01 0.18 0.46 -0.75 4.29 4.19 2gaeA1 GLU 224 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 2gaeA1 GLU 224 HB3 0.00 0.00 0.04 -0.04 1.99 2.00 2gaeA1 GLU 224 HG2 0.01 -0.13 -0.01 -0.04 2.34 2.16 2gaeA1 GLU 224 HG3 -0.00 0.05 -0.10 -0.04 2.34 2.24 2gaeA1 ASP 225 H 0.04 0.29 -0.32 -0.55 8.40 7.87 2gaeA1 ASP 225 HA 0.03 0.16 0.83 -0.75 4.63 4.90 2gaeA1 ASP 225 HB2 0.06 -0.03 0.08 -0.04 2.71 2.78 2gaeA1 ASP 225 HB3 0.10 0.08 0.24 -0.04 2.70 3.08 2gaeA1 MET 226 H 0.06 0.24 -0.23 -0.55 8.47 7.99 2gaeA1 MET 226 HA 0.11 0.01 0.49 -0.75 4.52 4.38 2gaeA1 MET 226 HB2 0.05 0.06 -0.03 -0.04 2.15 2.19 2gaeA1 MET 226 HB3 0.04 0.16 0.10 -0.04 2.03 2.29 2gaeA1 MET 226 HG2 0.02 -0.05 -0.12 -0.04 2.63 2.44 2gaeA1 MET 226 HG3 0.04 -0.05 -0.27 -0.04 2.56 2.23 2gaeA1 MET 226 HE3 -0.00 0.06 -0.10 -0.04 2.10 2.01 2gaeA1 SER 227 H 0.12 0.32 0.24 -0.55 8.46 8.59 2gaeA1 SER 227 HA 0.08 0.09 0.46 -0.75 4.49 4.37 2gaeA1 SER 227 HB2 0.12 0.01 0.06 -0.04 3.95 4.10 2gaeA1 SER 227 HB3 0.13 0.26 -0.49 -0.04 3.93 3.78 2gaeA1 MET 228 H 0.07 0.21 0.13 -0.55 8.47 8.34 2gaeA1 MET 228 HA 0.09 0.06 0.49 -0.75 4.52 4.41 2gaeA1 MET 228 HB2 0.07 0.02 0.14 -0.04 2.15 2.34 2gaeA1 MET 228 HB3 0.05 0.06 0.05 -0.04 2.03 2.14 2gaeA1 MET 228 HG2 0.01 -0.04 0.08 -0.04 2.63 2.64 2gaeA1 MET 228 HG3 -0.03 0.10 0.04 -0.04 2.56 2.63 2gaeA1 MET 228 HE3 -0.08 0.01 0.03 -0.04 2.10 2.02 2gaeA1 GLN 229 H 0.17 0.13 -0.10 -0.55 8.47 8.11 2gaeA1 GLN 229 HA 0.23 0.05 0.47 -0.75 4.36 4.37 2gaeA1 GLN 229 HB2 0.23 -0.09 0.08 -0.04 2.15 2.33 2gaeA1 GLN 229 HB3 0.32 0.20 0.12 -0.04 2.02 2.61 2gaeA1 GLN 229 HG2 0.25 -0.16 0.10 -0.04 2.40 2.54 2gaeA1 GLN 229 HG3 0.25 0.29 0.03 -0.04 2.39 2.93 2gaeA1 GLN 229 HE21 0.24 -0.09 -0.01 -0.04 6.97 7.07 2gaeA1 GLN 229 HE22 0.24 0.71 0.06 -0.04 7.69 8.66 2gaeA1 ALA 230 H 0.25 0.09 -0.22 -0.55 8.40 7.98 2gaeA1 ALA 230 HA 0.49 0.10 0.54 -0.75 4.34 4.71 2gaeA1 ALA 230 HB3 0.30 0.05 0.18 -0.04 1.41 1.90 2gaeA1 ILE 231 H 0.18 0.38 -0.16 -0.55 8.25 8.09 2gaeA1 ILE 231 HA 0.13 0.05 0.48 -0.75 4.18 4.09 2gaeA1 ILE 231 HB 0.16 0.14 0.15 -0.04 1.89 2.30 2gaeA1 ILE 231 HG12 -0.01 0.02 -0.07 -0.04 1.49 1.39 2gaeA1 ILE 231 HG13 0.09 0.07 0.01 -0.04 1.21 1.34 2gaeA1 ILE 231 HG23 0.13 -0.02 -0.10 -0.04 0.93 0.91 2gaeA1 ILE 231 HD13 0.12 -0.05 -0.11 -0.04 0.88 0.80 2gaeA1 ARG 232 H 0.18 0.49 -0.12 -0.55 8.46 8.47 2gaeA1 ARG 232 HA 0.14 -0.06 0.50 -0.75 4.34 4.17 2gaeA1 ARG 232 HB2 0.15 -0.04 0.09 -0.04 1.90 2.07 2gaeA1 ARG 232 HB3 0.18 0.26 0.20 -0.04 1.80 2.40 2gaeA1 ARG 232 HG2 0.09 0.01 -0.22 -0.04 1.67 1.51 2gaeA1 ARG 232 HG3 0.10 -0.12 -0.02 -0.04 1.67 1.60 2gaeA1 ARG 232 HD2 0.20 0.11 -0.04 -0.04 3.22 3.44 2gaeA1 ARG 232 HD3 0.15 -0.04 -0.06 -0.04 3.22 3.23 2gaeA1 HIS 233 H 0.18 0.60 -0.01 -0.55 8.41 8.63 2gaeA1 HIS 233 HA -0.22 0.00 0.35 -0.75 4.63 4.01 2gaeA1 HIS 233 HB2 -0.57 0.03 0.06 -0.04 3.26 2.75 2gaeA1 HIS 233 HB3 -0.43 0.08 0.10 -0.04 3.20 2.91 2gaeA1 HIS 233 HD2 -1.16 0.01 -0.14 -0.04 6.97 5.64 2gaeA1 HIS 233 HE1 -0.25 0.03 -0.01 -0.04 7.75 7.47 2gaeA1 TRP 234 H 0.27 0.55 -0.23 -0.55 7.97 8.01 2gaeA1 TRP 234 HA -0.04 0.04 0.33 -0.75 4.62 4.19 2gaeA1 TRP 234 HB2 0.02 0.08 0.09 -0.04 3.23 3.38 2gaeA1 TRP 234 HB3 -0.04 0.03 0.10 -0.04 3.23 3.27 2gaeA1 TRP 234 HD1 0.02 0.10 -0.06 -0.04 7.22 7.24 2gaeA1 TRP 234 HE1 -0.12 -0.01 -0.02 -0.04 10.20 10.01 2gaeA1 TRP 234 HE3 -0.17 0.06 -0.42 -0.04 7.59 7.02 2gaeA1 TRP 234 HZ2 -0.31 -0.00 -0.04 -0.04 7.44 7.04 2gaeA1 TRP 234 HZ3 -0.18 -0.08 -0.15 -0.04 7.13 6.69 2gaeA1 TRP 234 HH2 -0.20 0.07 -0.16 -0.04 7.19 6.85 2gaeA1 GLY 235 H 0.29 0.48 -0.26 -0.55 8.43 8.39 2gaeA1 GLY 235 HA2 0.19 -0.05 0.41 -0.51 4.01 4.05 2gaeA1 GLY 235 HA3 0.13 -0.05 0.35 -0.51 4.01 3.93 2gaeA1 GLU 236 H -0.06 0.64 0.05 -0.55 8.60 8.69 2gaeA1 GLU 236 HA -0.10 -0.09 0.32 -0.75 4.29 3.66 2gaeA1 GLU 236 HB2 -0.25 0.13 0.12 -0.04 2.09 2.04 2gaeA1 GLU 236 HB3 -0.17 -0.03 0.01 -0.04 1.99 1.76 2gaeA1 GLU 236 HG2 -0.04 -0.06 0.04 -0.04 2.34 2.24 2gaeA1 GLU 236 HG3 -0.03 -0.07 0.05 -0.04 2.34 2.25 2gaeA1 THR 237 H -0.31 0.39 -0.63 -0.55 8.28 7.18 2gaeA1 THR 237 HA -0.29 0.07 0.76 -0.75 4.39 4.18 2gaeA1 THR 237 HB -0.40 -0.11 0.19 -0.04 4.32 3.96 2gaeA1 THR 237 HG23 -0.56 -0.02 -0.03 -0.04 1.22 0.58 2gaeA1 HIS 238 H -0.20 0.73 -0.01 -0.55 8.41 8.38 2gaeA1 HIS 238 HA -0.34 0.11 0.94 -0.75 4.63 4.59 2gaeA1 HIS 238 HB2 -0.76 0.12 0.09 -0.04 3.26 2.67 2gaeA1 HIS 238 HB3 -0.47 -0.22 0.12 -0.04 3.20 2.59 2gaeA1 HIS 238 HD2 -0.40 -0.12 0.03 -0.04 6.97 6.44 2gaeA1 HIS 238 HE1 -0.93 -0.03 -0.02 -0.04 7.75 6.73 2gaeA1 SER 239 H -0.08 0.06 0.18 -0.55 8.46 8.08 2gaeA1 SER 239 HA -0.06 0.22 0.62 -0.75 4.49 4.51 2gaeA1 SER 239 HB2 -0.03 -0.02 0.19 -0.04 3.95 4.05 2gaeA1 SER 239 HB3 -0.06 0.14 0.15 -0.04 3.93 4.12 2gaeA1 GLU 240 H -0.02 0.21 0.20 -0.55 8.60 8.45 2gaeA1 GLU 240 HA -0.04 0.09 0.48 -0.75 4.29 4.07 2gaeA1 GLU 240 HB2 0.01 0.03 0.22 -0.04 2.09 2.31 2gaeA1 GLU 240 HB3 0.03 0.04 0.03 -0.04 1.99 2.05 2gaeA1 GLU 240 HG2 -0.07 -0.01 0.11 -0.04 2.34 2.34 2gaeA1 GLU 240 HG3 0.13 0.09 0.07 -0.04 2.34 2.58 2gaeA1 ALA 241 H 0.01 0.10 -0.09 -0.55 8.40 7.87 2gaeA1 ALA 241 HA 0.02 0.11 0.45 -0.75 4.34 4.17 2gaeA1 ALA 241 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 2gaeA1 GLU 242 H 0.03 0.04 -0.24 -0.55 8.60 7.89 2gaeA1 GLU 242 HA 0.11 0.07 0.35 -0.75 4.29 4.07 2gaeA1 GLU 242 HB2 0.04 0.02 0.15 -0.04 2.09 2.25 2gaeA1 GLU 242 HB3 0.16 0.08 0.03 -0.04 1.99 2.22 2gaeA1 GLU 242 HG2 0.10 0.06 0.05 -0.04 2.34 2.50 2gaeA1 GLU 242 HG3 0.04 -0.10 0.06 -0.04 2.34 2.30 2gaeA1 VAL 243 H 0.07 0.40 -0.34 -0.55 8.24 7.81 2gaeA1 VAL 243 HA 0.32 0.06 0.40 -0.75 4.13 4.16 2gaeA1 VAL 243 HB 0.01 0.07 0.16 -0.04 2.12 2.32 2gaeA1 VAL 243 HG13 0.01 -0.04 -0.16 -0.04 0.97 0.73 2gaeA1 VAL 243 HG23 0.11 0.02 -0.04 -0.04 0.95 1.00 2gaeA1 ARG 244 H 0.01 0.64 0.06 -0.55 8.46 8.62 2gaeA1 ARG 244 HA 0.02 0.00 0.43 -0.75 4.34 4.03 2gaeA1 ARG 244 HB2 -0.03 0.09 0.17 -0.04 1.90 2.08 2gaeA1 ARG 244 HB3 0.03 0.03 0.12 -0.04 1.80 1.95 2gaeA1 ARG 244 HG2 0.10 -0.02 -0.04 -0.04 1.67 1.67 2gaeA1 ARG 244 HG3 -0.26 -0.00 0.03 -0.04 1.67 1.39 2gaeA1 ARG 244 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 2gaeA1 ARG 244 HD3 0.06 -0.00 -0.05 -0.04 3.22 3.18 2gaeA1 GLU 245 H 0.06 0.58 -0.14 -0.55 8.60 8.55 2gaeA1 GLU 245 HA 0.05 -0.01 0.33 -0.75 4.29 3.90 2gaeA1 GLU 245 HB2 0.06 0.05 0.10 -0.04 2.09 2.25 2gaeA1 GLU 245 HB3 0.08 0.14 0.09 -0.04 1.99 2.25 2gaeA1 GLU 245 HG2 0.03 -0.04 0.01 -0.04 2.34 2.30 2gaeA1 GLU 245 HG3 0.05 -0.03 -0.03 -0.04 2.34 2.29 2gaeA1 LEU 246 H 0.06 0.43 -0.22 -0.55 8.37 8.09 2gaeA1 LEU 246 HA -0.09 0.02 0.48 -0.75 4.35 4.00 2gaeA1 LEU 246 HB2 -0.20 0.01 0.10 -0.04 1.64 1.51 2gaeA1 LEU 246 HB3 -0.08 0.10 0.18 -0.04 1.64 1.80 2gaeA1 LEU 246 HG -0.32 -0.02 -0.35 -0.04 1.64 0.91 2gaeA1 LEU 246 HD13 -0.43 -0.00 -0.02 -0.04 0.93 0.43 2gaeA1 LEU 246 HD23 -0.81 -0.01 -0.06 -0.04 0.89 -0.04 2gaeA1 LEU 247 H -0.02 0.70 -0.00 -0.55 8.37 8.49 2gaeA1 LEU 247 HA -0.26 -0.04 0.37 -0.75 4.35 3.67 2gaeA1 LEU 247 HB2 0.05 0.12 0.15 -0.04 1.64 1.91 2gaeA1 LEU 247 HB3 0.17 0.00 -0.00 -0.04 1.64 1.76 2gaeA1 LEU 247 HG -0.34 -0.02 0.06 -0.04 1.64 1.30 2gaeA1 LEU 247 HD13 -0.30 -0.00 -0.03 -0.04 0.93 0.55 2gaeA1 LEU 247 HD23 0.08 -0.03 -0.12 -0.04 0.89 0.79 2gaeA1 GLU 248 H 0.05 0.61 -0.27 -0.55 8.60 8.44 2gaeA1 GLU 248 HA -0.02 0.01 0.34 -0.75 4.29 3.88 2gaeA1 GLU 248 HB2 0.04 0.16 0.06 -0.04 2.09 2.31 2gaeA1 GLU 248 HB3 0.02 -0.11 0.03 -0.04 1.99 1.88 2gaeA1 GLU 248 HG2 0.17 -0.08 -0.07 -0.04 2.34 2.33 2gaeA1 GLU 248 HG3 0.22 0.28 -0.02 -0.04 2.34 2.78 2gaeA1 GLN 249 H -0.05 0.39 -0.39 -0.55 8.47 7.88 2gaeA1 GLN 249 HA -0.03 -0.02 0.39 -0.75 4.36 3.96 2gaeA1 GLN 249 HB2 -0.09 0.26 0.09 -0.04 2.15 2.36 2gaeA1 GLN 249 HB3 -0.05 -0.13 0.03 -0.04 2.02 1.83 2gaeA1 GLN 249 HG2 -0.05 0.18 0.12 -0.04 2.40 2.61 2gaeA1 GLN 249 HG3 -0.07 -0.07 0.05 -0.04 2.39 2.25 2gaeA1 GLN 249 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 2gaeA1 GLN 249 HE22 -0.01 0.09 -0.05 -0.04 7.69 7.68 2gaeA1 ASN 250 H -0.06 0.51 -0.52 -0.55 8.53 7.93 2gaeA1 ASN 250 HA 0.02 0.09 0.93 -0.75 4.76 5.05 2gaeA1 ASN 250 HB2 0.02 0.09 0.12 -0.04 2.88 3.06 2gaeA1 ASN 250 HB3 -0.05 0.11 0.20 -0.04 2.79 3.00 2gaeA1 ASN 250 HD21 0.20 -0.04 -0.04 -0.04 7.03 7.11 2gaeA1 ASN 250 HD22 0.15 0.03 0.08 -0.04 7.74 7.96 2gaeA1 PRO 251 HA -0.11 -0.01 0.53 -0.51 4.44 4.34 2gaeA1 PRO 251 HB2 -0.12 -0.06 0.05 -0.04 2.28 2.11 2gaeA1 PRO 251 HB3 -0.08 0.03 0.09 -0.04 2.02 2.02 2gaeA1 PRO 251 HG2 0.08 0.14 -0.01 -0.04 2.03 2.19 2gaeA1 PRO 251 HG3 0.03 0.03 0.06 -0.04 2.03 2.11 2gaeA1 PRO 251 HD2 0.07 0.06 0.26 -0.04 3.68 4.03 2gaeA1 PRO 251 HD3 0.02 0.29 0.20 -0.04 3.65 4.12 2gaeA1 SER 252 H 0.09 0.04 -0.26 -0.55 8.46 7.78 2gaeA1 SER 252 HA 0.13 0.07 0.49 -0.75 4.49 4.42 2gaeA1 SER 252 HB2 0.17 0.07 -0.32 -0.04 3.95 3.82 2gaeA1 SER 252 HB3 0.19 -0.06 -0.03 -0.04 3.93 3.99 2gaeA1 PHE 253 H 0.12 0.10 0.24 -0.55 8.34 8.25 2gaeA1 PHE 253 HA -0.11 0.14 0.79 -0.75 4.62 4.69 2gaeA1 PHE 253 HB2 -0.18 0.03 -0.31 -0.04 3.15 2.65 2gaeA1 PHE 253 HB3 -0.31 -0.04 -0.05 -0.04 3.06 2.63 2gaeA1 PHE 253 HD2 -0.69 0.02 -0.10 -0.04 7.28 6.47 2gaeA1 PHE 253 HE2 -0.09 -0.03 -0.03 -0.04 7.38 7.19 2gaeA1 PHE 253 HZ 0.31 0.03 -0.04 -0.04 7.32 7.57 2gaeA1 VAL 254 H -0.80 0.16 0.18 -0.55 8.24 7.23 2gaeA1 VAL 254 HA -0.34 0.22 1.07 -0.75 4.13 4.33 2gaeA1 VAL 254 HB -0.44 -0.04 0.08 -0.04 2.12 1.68 2gaeA1 VAL 254 HG13 -0.77 0.04 0.03 -0.04 0.97 0.23 2gaeA1 VAL 254 HG23 -0.10 0.03 -0.00 -0.04 0.95 0.83 2gaeA1 PHE 255 H -0.41 0.67 0.38 -0.55 8.34 8.43 2gaeA1 PHE 255 HA -0.18 0.24 0.69 -0.75 4.62 4.62 2gaeA1 PHE 255 HB2 -0.24 -0.12 -0.17 -0.04 3.15 2.59 2gaeA1 PHE 255 HB3 -0.09 0.01 -0.49 -0.04 3.06 2.45 2gaeA1 PHE 255 HD2 0.02 0.01 -0.42 -0.04 7.28 6.85 2gaeA1 PHE 255 HE2 -0.04 -0.04 -0.35 -0.04 7.38 6.91 2gaeA1 PHE 255 HZ -0.05 -0.03 -0.15 -0.04 7.32 7.05 2gaeA1 PHE 256 H 0.21 0.67 0.36 -0.55 8.34 9.03 2gaeA1 PHE 256 HA -0.05 0.26 1.04 -0.75 4.62 5.11 2gaeA1 PHE 256 HB2 -0.11 -0.04 -0.19 -0.04 3.15 2.78 2gaeA1 PHE 256 HB3 0.00 0.00 -0.10 -0.04 3.06 2.92 2gaeA1 PHE 256 HD2 -0.08 0.09 -0.40 -0.04 7.28 6.86 2gaeA1 PHE 256 HE2 -0.13 -0.01 -0.47 -0.04 7.38 6.73 2gaeA1 PHE 256 HZ -0.13 -0.03 -0.48 -0.04 7.32 6.64 2gaeA1 LYS 257 H 0.22 0.49 0.23 -0.55 8.42 8.81 2gaeA1 LYS 257 HA 0.19 0.13 0.75 -0.75 4.32 4.63 2gaeA1 LYS 257 HB2 0.08 0.06 0.09 -0.04 1.87 2.06 2gaeA1 LYS 257 HB3 0.05 -0.03 -0.10 -0.04 1.79 1.68 2gaeA1 LYS 257 HG2 0.03 0.06 -0.18 -0.04 1.46 1.32 2gaeA1 LYS 257 HG3 0.05 -0.05 -0.15 -0.04 1.46 1.27 2gaeA1 LYS 257 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 2gaeA1 LYS 257 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 2gaeA1 LYS 257 HE2 0.01 0.23 -0.07 -0.04 2.99 3.12 2gaeA1 LYS 257 HE3 0.02 -0.07 -0.06 -0.04 2.99 2.85 2gaeA1 PRO 258 HA -0.15 0.20 0.67 -0.51 4.44 4.66 2gaeA1 PRO 258 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 2gaeA1 PRO 258 HB3 0.10 0.02 0.11 -0.04 2.02 2.21 2gaeA1 PRO 258 HG2 0.09 0.01 0.09 -0.04 2.03 2.18 2gaeA1 PRO 258 HG3 0.16 0.04 0.08 -0.04 2.03 2.27 2gaeA1 PRO 258 HD2 0.15 0.08 0.25 -0.04 3.68 4.12 2gaeA1 PRO 258 HD3 0.29 0.14 0.15 -0.04 3.65 4.19 2gaeA1 GLN 259 H -0.17 0.57 0.32 -0.55 8.47 8.65 2gaeA1 GLN 259 HA 0.02 0.10 0.77 -0.75 4.36 4.49 2gaeA1 GLN 259 HB2 -0.09 -0.01 -0.19 -0.04 2.15 1.83 2gaeA1 GLN 259 HB3 -0.07 -0.05 -0.16 -0.04 2.02 1.69 2gaeA1 GLN 259 HG2 0.15 -0.03 -0.09 -0.04 2.40 2.38 2gaeA1 GLN 259 HG3 0.12 0.12 -0.02 -0.04 2.39 2.58 2gaeA1 GLN 259 HE21 0.04 -0.00 0.04 -0.04 6.97 7.00 2gaeA1 GLN 259 HE22 0.04 -0.11 0.13 -0.04 7.69 7.71 2gaeA1 SER 260 H 0.07 0.11 0.11 -0.55 8.46 8.20 2gaeA1 SER 260 HA 0.10 0.03 0.58 -0.75 4.49 4.44 2gaeA1 SER 260 HB2 0.08 0.05 0.08 -0.04 3.95 4.13 2gaeA1 SER 260 HB3 0.06 -0.02 0.12 -0.04 3.93 4.05 2gaeA1 PHE 261 H 0.24 0.05 0.20 -0.55 8.34 8.29 2gaeA1 PHE 261 HA 0.05 0.04 0.32 -0.75 4.62 4.28 2gaeA1 PHE 261 HB2 0.07 0.05 0.10 -0.04 3.15 3.33 2gaeA1 PHE 261 HB3 0.04 -0.03 0.14 -0.04 3.06 3.17 2gaeA1 PHE 261 HD2 0.12 -0.01 -0.17 -0.04 7.28 7.18 2gaeA1 PHE 261 HE2 -0.09 -0.02 -0.12 -0.04 7.38 7.11 2gaeA1 PHE 261 HZ -0.09 -0.05 -0.10 -0.04 7.32 7.04 2gaeA1 ALA 262 H -0.91 0.19 0.11 -0.55 8.40 7.25 2gaeA1 ALA 262 HA -0.37 0.15 0.70 -0.75 4.34 4.07 2gaeA1 ALA 262 HB3 -0.21 0.03 -0.06 -0.04 1.41 1.13 2gaeA1 PRO 263 HA -0.29 -0.04 0.37 -0.51 4.44 3.97 2gaeA1 PRO 263 HB2 -0.16 0.07 -0.08 -0.04 2.28 2.06 2gaeA1 PRO 263 HB3 -0.06 0.00 0.08 -0.04 2.02 2.00 2gaeA1 PRO 263 HG2 -0.15 0.06 0.04 -0.04 2.03 1.94 2gaeA1 PRO 263 HG3 -0.07 0.05 0.05 -0.04 2.03 2.02 2gaeA1 PRO 263 HD2 -0.18 0.14 0.21 -0.04 3.68 3.81 2gaeA1 PRO 263 HD3 -0.11 0.11 0.09 -0.04 3.65 3.71 2gaeA1 VAL 264 H -0.19 0.04 0.15 -0.55 8.24 7.69 2gaeA1 VAL 264 HA -0.17 0.11 0.32 -0.75 4.13 3.64 2gaeA1 VAL 264 HB -0.13 -0.05 0.14 -0.04 2.12 2.04 2gaeA1 VAL 264 HG13 -0.15 -0.01 -0.18 -0.04 0.97 0.60 2gaeA1 VAL 264 HG23 -0.19 -0.01 0.05 -0.04 0.95 0.76 2gaeA1 LYS 265 H -0.12 0.19 0.20 -0.55 8.42 8.13 2gaeA1 LYS 265 HA -0.15 0.15 0.75 -0.75 4.32 4.31 2gaeA1 LYS 265 HB2 -0.08 -0.01 -0.02 -0.04 1.87 1.72 2gaeA1 LYS 265 HB3 -0.08 -0.04 -0.19 -0.04 1.79 1.45 2gaeA1 LYS 265 HG2 -0.13 -0.03 -0.42 -0.04 1.46 0.84 2gaeA1 LYS 265 HG3 -0.13 0.21 -0.16 -0.04 1.46 1.34 2gaeA1 LYS 265 HD2 -0.07 -0.04 -0.07 -0.04 1.69 1.48 2gaeA1 LYS 265 HD3 -0.06 -0.01 -0.13 -0.04 1.68 1.44 2gaeA1 LYS 265 HE2 -0.09 -0.02 -0.10 -0.04 2.99 2.74 2gaeA1 LYS 265 HE3 -0.08 -0.05 -0.04 -0.04 2.99 2.78 2gaeA1 GLY 266 H -0.09 0.36 0.13 -0.55 8.43 8.28 2gaeA1 GLY 266 HA2 -0.04 0.15 0.78 -0.51 4.01 4.39 2gaeA1 GLY 266 HA3 -0.04 0.10 0.41 -0.51 4.01 3.97 2gaeA1 ALA 267 H -0.01 0.00 0.32 -0.55 8.40 8.16 2gaeA1 ALA 267 HA -0.02 0.13 0.30 -0.75 4.34 4.01 2gaeA1 ALA 267 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 2gaeA1 SER 268 H -0.00 0.25 -0.29 -0.55 8.46 7.88 2gaeA1 SER 268 HA 0.01 0.13 0.40 -0.75 4.49 4.26 2gaeA1 SER 268 HB2 0.02 0.03 0.11 -0.04 3.95 4.07 2gaeA1 SER 268 HB3 0.02 -0.05 -0.00 -0.04 3.93 3.86 2gaeA1 ALA 269 H -0.02 0.50 -0.57 -0.55 8.40 7.75 2gaeA1 ALA 269 HA -0.04 0.04 0.21 -0.75 4.34 3.79 2gaeA1 ALA 269 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 2gaeA1 VAL 270 H -0.04 -0.02 -0.31 -0.55 8.24 7.32 2gaeA1 VAL 270 HA -0.05 0.28 0.80 -0.75 4.13 4.40 2gaeA1 VAL 270 HB -0.02 -0.13 -0.04 -0.04 2.12 1.88 2gaeA1 VAL 270 HG13 -0.01 0.08 -0.31 -0.04 0.97 0.68 2gaeA1 VAL 270 HG23 0.01 0.04 -0.21 -0.04 0.95 0.75 2gaeA1 PRO 271 HA -0.22 0.17 0.46 -0.51 4.44 4.33 2gaeA1 PRO 271 HB2 -1.18 -0.03 0.02 -0.04 2.28 1.05 2gaeA1 PRO 271 HB3 -0.44 0.00 -0.05 -0.04 2.02 1.49 2gaeA1 PRO 271 HG2 -0.32 0.01 0.04 -0.04 2.03 1.73 2gaeA1 PRO 271 HG3 -0.21 0.07 -0.04 -0.04 2.03 1.81 2gaeA1 PRO 271 HD2 -0.14 0.11 0.19 -0.04 3.68 3.80 2gaeA1 PRO 271 HD3 -0.11 0.28 0.09 -0.04 3.65 3.87 2gaeA1 LEU 272 H -0.21 0.52 0.30 -0.55 8.37 8.44 2gaeA1 LEU 272 HA -0.06 0.10 0.48 -0.75 4.35 4.11 2gaeA1 LEU 272 HB2 -0.55 -0.02 -0.05 -0.04 1.64 0.97 2gaeA1 LEU 272 HB3 -0.21 -0.05 -0.11 -0.04 1.64 1.23 2gaeA1 LEU 272 HG -0.23 0.03 -0.04 -0.04 1.64 1.36 2gaeA1 LEU 272 HD13 -0.47 -0.03 -0.22 -0.04 0.93 0.17 2gaeA1 LEU 272 HD23 -0.06 0.02 -0.12 -0.04 0.89 0.68 2gaeA1 VAL 273 H 0.07 0.18 0.04 -0.55 8.24 7.99 2gaeA1 VAL 273 HA 0.11 0.13 0.80 -0.75 4.13 4.41 2gaeA1 VAL 273 HB 0.07 -0.01 0.04 -0.04 2.12 2.18 2gaeA1 VAL 273 HG13 0.05 0.04 -0.14 -0.04 0.97 0.88 2gaeA1 VAL 273 HG23 0.14 0.03 -0.21 -0.04 0.95 0.87 2gaeA1 GLY 274 H 0.06 0.12 0.07 -0.55 8.43 8.13 2gaeA1 GLY 274 HA2 -0.17 0.05 0.07 -0.51 4.01 3.45 2gaeA1 GLY 274 HA3 -0.09 0.07 0.18 -0.51 4.01 3.66 2gaeA1 ARG 275 H -0.08 1.03 0.39 -0.55 8.46 9.25 2gaeA1 ARG 275 HA -0.01 0.00 0.32 -0.75 4.34 3.90 2gaeA1 ARG 275 HB2 -0.03 0.09 -0.31 -0.04 1.90 1.60 2gaeA1 ARG 275 HB3 -0.02 -0.04 0.11 -0.04 1.80 1.82 2gaeA1 ARG 275 HG2 -0.06 0.02 -0.05 -0.04 1.67 1.53 2gaeA1 ARG 275 HG3 -0.09 0.00 -0.05 -0.04 1.67 1.49 2gaeA1 ARG 275 HD2 -0.05 -0.02 -0.08 -0.04 3.22 3.03 2gaeA1 ARG 275 HD3 -0.07 0.02 -0.08 -0.04 3.22 3.06 2gaeA1 ALA 276 H 0.07 0.54 -0.64 -0.55 8.40 7.82 2gaeA1 ALA 276 HA 0.11 0.35 0.95 -0.75 4.34 4.99 2gaeA1 ALA 276 HB3 0.09 -0.04 -0.03 -0.04 1.41 1.39 2gaeA1 SER 277 H 0.10 0.21 0.07 -0.55 8.46 8.29 2gaeA1 SER 277 HA 0.10 0.24 0.85 -0.75 4.49 4.92 2gaeA1 SER 277 HB2 0.08 0.01 0.02 -0.04 3.95 4.02 2gaeA1 SER 277 HB3 0.06 0.07 0.03 -0.04 3.93 4.05 2gaeA1 VAL 278 H 0.12 0.51 0.24 -0.55 8.24 8.56 2gaeA1 VAL 278 HA 0.24 0.18 0.97 -0.75 4.13 4.78 2gaeA1 VAL 278 HB 0.26 0.05 -0.11 -0.04 2.12 2.28 2gaeA1 VAL 278 HG13 0.05 -0.01 -0.39 -0.04 0.97 0.58 2gaeA1 VAL 278 HG23 0.03 -0.01 -0.41 -0.04 0.95 0.53 2gaeA1 ALA 279 H 0.31 0.71 0.28 -0.55 8.40 9.15 2gaeA1 ALA 279 HA 0.11 0.08 0.70 -0.75 4.34 4.48 2gaeA1 ALA 279 HB3 -0.00 -0.03 -0.17 -0.04 1.41 1.16 2gaeA1 SER 280 H 0.07 0.58 0.27 -0.55 8.46 8.83 2gaeA1 SER 280 HA 0.03 0.23 0.78 -0.75 4.49 4.78 2gaeA1 SER 280 HB2 0.22 0.04 -0.01 -0.04 3.95 4.16 2gaeA1 SER 280 HB3 0.39 -0.10 -0.44 -0.04 3.93 3.75 2gaeA1 ASP 281 H -0.08 0.28 0.10 -0.55 8.40 8.16 2gaeA1 ASP 281 HA -0.03 0.08 0.64 -0.75 4.63 4.56 2gaeA1 ASP 281 HB2 -0.07 0.11 0.22 -0.04 2.71 2.93 2gaeA1 ASP 281 HB3 -0.06 0.14 0.23 -0.04 2.70 2.97 2gaeA1 ARG 282 H -0.00 0.17 0.25 -0.55 8.46 8.32 2gaeA1 ARG 282 HA 0.02 0.21 0.06 -0.75 4.34 3.88 2gaeA1 ARG 282 HB2 -0.00 -0.06 0.12 -0.04 1.90 1.92 2gaeA1 ARG 282 HB3 0.00 0.04 -0.02 -0.04 1.80 1.78 2gaeA1 ARG 282 HG2 0.02 0.08 0.05 -0.04 1.67 1.77 2gaeA1 ARG 282 HG3 0.00 -0.02 0.10 -0.04 1.67 1.71 2gaeA1 ARG 282 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 2gaeA1 ARG 282 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 2gaeA1 SER 283 H -0.00 0.01 -0.25 -0.55 8.46 7.66 2gaeA1 SER 283 HA -0.00 0.17 0.47 -0.75 4.49 4.37 2gaeA1 SER 283 HB2 -0.00 0.05 0.10 -0.04 3.95 4.05 2gaeA1 SER 283 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 2gaeA1 ILE 284 H 0.01 0.31 -0.44 -0.55 8.25 7.58 2gaeA1 ILE 284 HA 0.07 0.20 0.95 -0.75 4.18 4.66 2gaeA1 ILE 284 HB 0.01 0.09 0.00 -0.04 1.89 1.95 2gaeA1 ILE 284 HG12 -0.01 -0.16 -0.16 -0.04 1.49 1.12 2gaeA1 ILE 284 HG13 -0.05 -0.11 -0.04 -0.04 1.21 0.97 2gaeA1 ILE 284 HG23 0.14 -0.02 -0.13 -0.04 0.93 0.88 2gaeA1 ILE 284 HD13 -0.00 0.05 -0.17 -0.04 0.88 0.72 2gaeA1 ILE 285 H 0.05 0.62 0.03 -0.55 8.25 8.40 2gaeA1 ILE 285 HA 0.07 0.23 0.87 -0.75 4.18 4.59 2gaeA1 ILE 285 HB 0.20 -0.08 0.00 -0.04 1.89 1.97 2gaeA1 ILE 285 HG12 0.44 -0.04 -0.15 -0.04 1.49 1.70 2gaeA1 ILE 285 HG13 0.20 0.14 -0.12 -0.04 1.21 1.40 2gaeA1 ILE 285 HG23 0.22 -0.01 -0.16 -0.04 0.93 0.95 2gaeA1 ILE 285 HD13 0.13 -0.06 -0.33 -0.04 0.88 0.57 2gaeA1 PRO 286 HA 0.03 0.08 0.37 -0.51 4.44 4.40 2gaeA1 PRO 286 HB2 0.00 0.03 -0.08 -0.04 2.28 2.19 2gaeA1 PRO 286 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 2gaeA1 PRO 286 HG2 -0.04 -0.01 -0.01 -0.04 2.03 1.93 2gaeA1 PRO 286 HG3 -0.02 0.10 -0.04 -0.04 2.03 2.04 2gaeA1 PRO 286 HD2 -0.02 0.03 0.06 -0.04 3.68 3.71 2gaeA1 PRO 286 HD3 -0.01 0.28 -0.39 -0.04 3.65 3.50 2gaeA1 PRO 287 HA 0.07 0.11 0.43 -0.51 4.44 4.54 2gaeA1 PRO 287 HB2 0.04 0.01 0.04 -0.04 2.28 2.33 2gaeA1 PRO 287 HB3 0.04 -0.01 0.07 -0.04 2.02 2.08 2gaeA1 PRO 287 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 2gaeA1 PRO 287 HG3 0.03 -0.00 0.04 -0.04 2.03 2.05 2gaeA1 PRO 287 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 2gaeA1 PRO 287 HD3 0.03 0.08 0.20 -0.04 3.65 3.91 2gaeA1 GLY 288 H 0.10 0.75 0.37 -0.55 8.43 9.10 2gaeA1 GLY 288 HA2 0.19 -0.05 0.29 -0.51 4.01 3.93 2gaeA1 GLY 288 HA3 0.12 0.12 0.61 -0.51 4.01 4.35 2gaeA1 THR 289 H 0.09 0.42 -0.11 -0.55 8.28 8.13 2gaeA1 THR 289 HA 0.06 0.05 0.45 -0.75 4.39 4.20 2gaeA1 THR 289 HB 0.11 -0.11 -0.02 -0.04 4.32 4.26 2gaeA1 THR 289 HG23 0.06 0.02 -0.07 -0.04 1.22 1.19 2gaeA1 THR 290 H 0.13 0.19 0.27 -0.55 8.28 8.31 2gaeA1 THR 290 HA 0.28 0.17 0.88 -0.75 4.39 4.97 2gaeA1 THR 290 HB 0.20 0.07 0.20 -0.04 4.32 4.76 2gaeA1 THR 290 HG23 0.30 -0.01 -0.13 -0.04 1.22 1.34 2gaeA1 LEU 291 H 0.19 0.78 0.40 -0.55 8.37 9.20 2gaeA1 LEU 291 HA 0.16 0.23 1.16 -0.75 4.35 5.15 2gaeA1 LEU 291 HB2 0.02 -0.03 -0.07 -0.04 1.64 1.52 2gaeA1 LEU 291 HB3 0.02 -0.01 -0.14 -0.04 1.64 1.47 2gaeA1 LEU 291 HG 0.07 0.04 -0.45 -0.04 1.64 1.26 2gaeA1 LEU 291 HD13 -0.46 -0.02 -0.29 -0.04 0.93 0.12 2gaeA1 LEU 291 HD23 0.16 0.03 -0.23 -0.04 0.89 0.81 2gaeA1 LEU 292 H 0.26 0.88 0.36 -0.55 8.37 9.32 2gaeA1 LEU 292 HA 0.18 0.20 1.01 -0.75 4.35 4.99 2gaeA1 LEU 292 HB2 0.19 0.00 -0.02 -0.04 1.64 1.78 2gaeA1 LEU 292 HB3 0.40 -0.05 0.17 -0.04 1.64 2.12 2gaeA1 LEU 292 HG 0.27 -0.00 -0.33 -0.04 1.64 1.53 2gaeA1 LEU 292 HD13 0.19 0.02 -0.11 -0.04 0.93 0.99 2gaeA1 LEU 292 HD23 -0.13 -0.01 -0.13 -0.04 0.89 0.58 2gaeA1 ALA 293 H 0.19 0.70 0.29 -0.55 8.40 9.03 2gaeA1 ALA 293 HA 0.31 0.30 1.16 -0.75 4.34 5.36 2gaeA1 ALA 293 HB3 0.17 0.00 -0.16 -0.04 1.41 1.38 2gaeA1 GLU 294 H 0.28 0.59 0.29 -0.55 8.60 9.22 2gaeA1 GLU 294 HA 0.16 0.12 0.71 -0.75 4.29 4.53 2gaeA1 GLU 294 HB2 0.11 -0.14 0.29 -0.04 2.09 2.31 2gaeA1 GLU 294 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 2gaeA1 GLU 294 HG2 0.39 -0.02 -0.14 -0.04 2.34 2.53 2gaeA1 GLU 294 HG3 0.37 0.05 -0.02 -0.04 2.34 2.69 2gaeA1 VAL 295 H 0.06 0.71 0.17 -0.55 8.24 8.63 2gaeA1 VAL 295 HA -0.36 0.16 0.61 -0.75 4.13 3.79 2gaeA1 VAL 295 HB -0.10 0.00 0.09 -0.04 2.12 2.07 2gaeA1 VAL 295 HG13 -0.33 0.02 -0.21 -0.04 0.97 0.41 2gaeA1 VAL 295 HG23 -0.28 -0.00 -0.17 -0.04 0.95 0.45 2gaeA1 PRO 296 HA -0.02 0.09 0.62 -0.51 4.44 4.62 2gaeA1 PRO 296 HB2 -0.04 0.00 -0.02 -0.04 2.28 2.18 2gaeA1 PRO 296 HB3 -0.04 0.14 0.14 -0.04 2.02 2.21 2gaeA1 PRO 296 HG2 -0.03 0.03 0.01 -0.04 2.03 2.00 2gaeA1 PRO 296 HG3 0.10 0.00 -0.20 -0.04 2.03 1.90 2gaeA1 PRO 296 HD2 -0.40 0.04 0.10 -0.04 3.68 3.37 2gaeA1 PRO 296 HD3 0.08 0.18 0.05 -0.04 3.65 3.92 2gaeA1 LEU 297 H -0.07 0.67 0.38 -0.55 8.37 8.80 2gaeA1 LEU 297 HA -0.09 0.13 0.54 -0.75 4.35 4.17 2gaeA1 LEU 297 HB2 -0.12 -0.08 0.05 -0.04 1.64 1.45 2gaeA1 LEU 297 HB3 -0.09 0.00 -0.02 -0.04 1.64 1.49 2gaeA1 LEU 297 HG -0.05 0.03 -0.31 -0.04 1.64 1.27 2gaeA1 LEU 297 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2gaeA1 LEU 297 HD23 -0.05 0.00 -0.19 -0.04 0.89 0.61 2gaeA1 LEU 298 H -0.11 0.17 0.13 -0.55 8.37 8.01 2gaeA1 LEU 298 HA -0.15 0.22 0.96 -0.75 4.35 4.63 2gaeA1 LEU 298 HB2 -0.11 0.06 -0.00 -0.04 1.64 1.54 2gaeA1 LEU 298 HB3 -0.14 -0.12 -0.14 -0.04 1.64 1.19 2gaeA1 LEU 298 HG -0.25 0.09 -0.20 -0.04 1.64 1.25 2gaeA1 LEU 298 HD13 -0.27 0.03 -0.19 -0.04 0.93 0.46 2gaeA1 LEU 298 HD23 -0.75 0.01 -0.50 -0.04 0.89 -0.39 2gaeA1 ASP 299 H -0.08 0.94 0.26 -0.55 8.40 8.97 2gaeA1 ASP 299 HA -0.06 0.09 0.52 -0.75 4.63 4.43 2gaeA1 ASP 299 HB2 -0.01 0.27 0.29 -0.04 2.71 3.22 2gaeA1 ASP 299 HB3 0.02 -0.42 0.09 -0.04 2.70 2.36 2gaeA1 ASN 300 H -0.03 0.16 0.17 -0.55 8.53 8.28 2gaeA1 ASN 300 HA -0.07 0.22 0.67 -0.75 4.76 4.83 2gaeA1 ASN 300 HB2 -0.06 -0.02 0.14 -0.04 2.88 2.89 2gaeA1 ASN 300 HB3 -0.05 0.02 0.01 -0.04 2.79 2.73 2gaeA1 ASN 300 HD21 -0.19 -0.01 0.02 -0.04 7.03 6.80 2gaeA1 ASN 300 HD22 -0.10 -0.01 0.02 -0.04 7.74 7.61 2gaeA1 ASN 301 H 0.03 -0.06 -0.17 -0.55 8.53 7.79 2gaeA1 ASN 301 HA 0.14 0.16 0.52 -0.75 4.76 4.83 2gaeA1 ASN 301 HB2 0.07 -0.09 0.10 -0.04 2.88 2.93 2gaeA1 ASN 301 HB3 0.15 0.01 -0.13 -0.04 2.79 2.78 2gaeA1 ASN 301 HD21 0.14 0.01 -0.00 -0.04 7.03 7.14 2gaeA1 ASN 301 HD22 0.22 0.01 -0.06 -0.04 7.74 7.88 2gaeA1 GLY 302 H 0.07 0.15 -0.48 -0.55 8.43 7.62 2gaeA1 GLY 302 HA2 0.02 0.15 0.20 -0.51 4.01 3.87 2gaeA1 GLY 302 HA3 0.26 0.15 0.72 -0.51 4.01 4.63 2gaeA1 LYS 303 H 0.04 -0.13 0.02 -0.55 8.42 7.80 2gaeA1 LYS 303 HA 0.18 0.21 0.75 -0.75 4.32 4.71 2gaeA1 LYS 303 HB2 0.14 -0.04 -0.05 -0.04 1.87 1.88 2gaeA1 LYS 303 HB3 0.06 -0.05 0.02 -0.04 1.79 1.77 2gaeA1 LYS 303 HG2 0.16 0.15 0.09 -0.04 1.46 1.82 2gaeA1 LYS 303 HG3 0.19 0.00 0.04 -0.04 1.46 1.65 2gaeA1 LYS 303 HD2 0.09 -0.06 -0.00 -0.04 1.69 1.68 2gaeA1 LYS 303 HD3 0.05 0.02 -0.00 -0.04 1.68 1.71 2gaeA1 LYS 303 HE2 0.10 0.09 0.06 -0.04 2.99 3.20 2gaeA1 LYS 303 HE3 0.08 -0.03 0.02 -0.04 2.99 3.03 2gaeA1 PHE 304 H 0.27 0.18 0.20 -0.55 8.34 8.44 2gaeA1 PHE 304 HA -0.19 0.26 0.57 -0.75 4.62 4.51 2gaeA1 PHE 304 HB2 0.06 0.07 0.08 -0.04 3.15 3.32 2gaeA1 PHE 304 HB3 0.06 0.19 0.24 -0.04 3.06 3.51 2gaeA1 PHE 304 HD2 -0.09 0.16 -0.04 -0.04 7.28 7.27 2gaeA1 PHE 304 HE2 -0.41 0.10 -0.10 -0.04 7.38 6.93 2gaeA1 PHE 304 HZ -0.24 0.11 -0.15 -0.04 7.32 6.99 2gaeA1 ASN 305 H -0.38 0.46 0.26 -0.55 8.53 8.32 2gaeA1 ASN 305 HA -0.29 0.20 0.78 -0.75 4.76 4.69 2gaeA1 ASN 305 HB2 -0.17 -0.02 0.10 -0.04 2.88 2.75 2gaeA1 ASN 305 HB3 -0.16 -0.01 -0.12 -0.04 2.79 2.46 2gaeA1 ASN 305 HD21 -0.12 -0.01 -0.17 -0.04 7.03 6.69 2gaeA1 ASN 305 HD22 -0.11 0.02 -0.24 -0.04 7.74 7.37 2gaeA1 GLY 306 H -2.21 0.13 -0.16 -0.55 8.43 5.65 2gaeA1 GLY 306 HA2 -0.83 0.04 0.27 -0.51 4.01 2.99 2gaeA1 GLY 306 HA3 -0.39 0.14 0.57 -0.51 4.01 3.82 2gaeA1 GLN 307 H -0.45 0.04 -0.29 -0.55 8.47 7.22 2gaeA1 GLN 307 HA -0.09 0.21 1.01 -0.75 4.36 4.73 2gaeA1 GLN 307 HB2 -0.13 -0.06 -0.01 -0.04 2.15 1.91 2gaeA1 GLN 307 HB3 -0.05 0.12 0.03 -0.04 2.02 2.08 2gaeA1 GLN 307 HG2 -0.04 0.01 -0.03 -0.04 2.40 2.30 2gaeA1 GLN 307 HG3 -0.12 -0.01 -0.33 -0.04 2.39 1.89 2gaeA1 GLN 307 HE21 -0.09 -0.04 -0.02 -0.04 6.97 6.78 2gaeA1 GLN 307 HE22 -0.12 0.14 -0.03 -0.04 7.69 7.63 2gaeA1 TYR 308 H 0.19 0.16 0.18 -0.55 8.29 8.27 2gaeA1 TYR 308 HA 0.07 0.34 0.86 -0.75 4.56 5.07 2gaeA1 TYR 308 HB2 0.09 -0.03 -0.06 -0.04 3.06 3.02 2gaeA1 TYR 308 HB3 0.08 -0.09 -0.13 -0.04 2.98 2.80 2gaeA1 TYR 308 HD2 0.10 -0.01 -0.19 -0.04 7.15 7.02 2gaeA1 TYR 308 HE2 0.08 0.18 0.02 -0.04 6.85 7.09 2gaeA1 GLU 309 H 0.17 0.29 0.14 -0.55 8.60 8.65 2gaeA1 GLU 309 HA 0.06 0.09 0.78 -0.75 4.29 4.47 2gaeA1 GLU 309 HB2 0.01 0.08 -0.14 -0.04 2.09 2.00 2gaeA1 GLU 309 HB3 0.01 -0.01 -0.04 -0.04 1.99 1.90 2gaeA1 GLU 309 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 2gaeA1 GLU 309 HG3 0.01 0.08 -0.05 -0.04 2.34 2.33 2gaeA1 LEU 310 H 0.06 0.18 0.14 -0.55 8.37 8.20 2gaeA1 LEU 310 HA 0.10 0.42 0.96 -0.75 4.35 5.08 2gaeA1 LEU 310 HB2 0.08 -0.03 -0.01 -0.04 1.64 1.64 2gaeA1 LEU 310 HB3 0.04 0.03 0.09 -0.04 1.64 1.76 2gaeA1 LEU 310 HG 0.07 -0.03 -0.31 -0.04 1.64 1.33 2gaeA1 LEU 310 HD13 0.12 0.05 -0.28 -0.04 0.93 0.77 2gaeA1 LEU 310 HD23 0.03 0.00 -0.51 -0.04 0.89 0.37 2gaeA1 ARG 311 H 0.08 0.70 0.42 -0.55 8.46 9.11 2gaeA1 ARG 311 HA 0.01 -0.08 0.96 -0.75 4.34 4.48 2gaeA1 ARG 311 HB2 0.03 0.02 -0.08 -0.04 1.90 1.83 2gaeA1 ARG 311 HB3 0.03 0.10 0.08 -0.04 1.80 1.97 2gaeA1 ARG 311 HG2 0.01 -0.08 -0.35 -0.04 1.67 1.21 2gaeA1 ARG 311 HG3 0.00 0.10 -0.23 -0.04 1.67 1.49 2gaeA1 ARG 311 HD2 -0.03 -0.02 -0.09 -0.04 3.22 3.03 2gaeA1 ARG 311 HD3 -0.01 0.13 -0.02 -0.04 3.22 3.27 2gaeA1 LEU 312 H 0.00 0.04 0.18 -0.55 8.37 8.05 2gaeA1 LEU 312 HA 0.05 0.35 1.10 -0.75 4.35 5.09 2gaeA1 LEU 312 HB2 -0.20 -0.09 0.09 -0.04 1.64 1.39 2gaeA1 LEU 312 HB3 -0.38 0.05 0.00 -0.04 1.64 1.27 2gaeA1 LEU 312 HG -0.10 -0.09 -0.09 -0.04 1.64 1.32 2gaeA1 LEU 312 HD13 -0.61 -0.01 -0.06 -0.04 0.93 0.22 2gaeA1 LEU 312 HD23 0.01 0.04 -0.03 -0.04 0.89 0.87 2gaeA1 MET 313 H 0.15 0.66 0.33 -0.55 8.47 9.06 2gaeA1 MET 313 HA 0.20 0.24 0.64 -0.75 4.52 4.85 2gaeA1 MET 313 HB2 0.06 -0.04 -0.27 -0.04 2.15 1.86 2gaeA1 MET 313 HB3 0.08 -0.07 -0.47 -0.04 2.03 1.54 2gaeA1 MET 313 HG2 0.08 -0.05 -0.53 -0.04 2.63 2.09 2gaeA1 MET 313 HG3 0.08 0.06 -0.80 -0.04 2.56 1.85 2gaeA1 MET 313 HE3 -0.01 -0.01 -0.19 -0.04 2.10 1.85 2gaeA1 VAL 314 H 0.13 0.55 0.20 -0.55 8.24 8.56 2gaeA1 VAL 314 HA 0.18 0.37 1.03 -0.75 4.13 4.95 2gaeA1 VAL 314 HB 0.05 -0.04 0.00 -0.04 2.12 2.10 2gaeA1 VAL 314 HG13 0.18 0.05 -0.21 -0.04 0.97 0.95 2gaeA1 VAL 314 HG23 0.06 0.01 -0.15 -0.04 0.95 0.83 2gaeA1 ALA 315 H 0.13 0.55 0.13 -0.55 8.40 8.66 2gaeA1 ALA 315 HA 0.12 0.02 0.60 -0.75 4.34 4.33 2gaeA1 ALA 315 HB3 0.14 0.01 -0.01 -0.04 1.41 1.52 2gaeA1 LEU 316 H 0.10 0.57 0.41 -0.55 8.37 8.90 2gaeA1 LEU 316 HA 0.05 0.16 0.93 -0.75 4.35 4.74 2gaeA1 LEU 316 HB2 0.04 0.01 0.01 -0.04 1.64 1.65 2gaeA1 LEU 316 HB3 0.01 -0.07 0.13 -0.04 1.64 1.67 2gaeA1 LEU 316 HG 0.05 -0.01 -0.54 -0.04 1.64 1.10 2gaeA1 LEU 316 HD13 -0.00 -0.00 -0.12 -0.04 0.93 0.77 2gaeA1 LEU 316 HD23 0.06 0.06 -0.05 -0.04 0.89 0.92 2gaeA1 ASP 317 H 0.08 0.32 0.39 -0.55 8.40 8.63 2gaeA1 ASP 317 HA 0.01 -0.15 0.83 -0.75 4.63 4.57 2gaeA1 ASP 317 HB2 0.09 0.05 -0.25 -0.04 2.71 2.55 2gaeA1 ASP 317 HB3 0.11 0.02 -0.04 -0.04 2.70 2.76 2gaeA1 VAL 318 H -0.03 0.23 0.30 -0.55 8.24 8.19 2gaeA1 VAL 318 HA -0.03 0.19 0.82 -0.75 4.13 4.36 2gaeA1 VAL 318 HB -0.03 0.00 0.12 -0.04 2.12 2.17 2gaeA1 VAL 318 HG13 -0.00 0.06 -0.06 -0.04 0.97 0.92 2gaeA1 VAL 318 HG23 -0.03 -0.02 -0.07 -0.04 0.95 0.80 2gaeA1 GLY 319 H -0.07 0.35 0.14 -0.55 8.43 8.30 2gaeA1 GLY 319 HA2 -0.11 0.16 0.61 -0.51 4.01 4.16 2gaeA1 GLY 319 HA3 -0.14 0.04 0.25 -0.51 4.01 3.66 2gaeA1 GLY 320 H -0.07 0.20 0.10 -0.55 8.43 8.12 2gaeA1 GLY 320 HA2 -0.04 0.09 0.31 -0.51 4.01 3.87 2gaeA1 GLY 320 HA3 -0.04 0.06 0.31 -0.51 4.01 3.84 2gaeA1 ALA 321 H -0.05 0.02 -0.38 -0.55 8.40 7.44 2gaeA1 ALA 321 HA -0.01 0.26 0.87 -0.75 4.34 4.71 2gaeA1 ALA 321 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 2gaeA1 ILE 322 H -0.08 0.52 -0.38 -0.55 8.25 7.75 2gaeA1 ILE 322 HA -0.32 0.21 0.73 -0.75 4.18 4.05 2gaeA1 ILE 322 HB -0.13 -0.09 0.06 -0.04 1.89 1.68 2gaeA1 ILE 322 HG12 -0.15 -0.23 -0.26 -0.04 1.49 0.80 2gaeA1 ILE 322 HG13 -0.19 -0.02 -0.23 -0.04 1.21 0.73 2gaeA1 ILE 322 HG23 -0.27 0.00 -0.33 -0.04 0.93 0.28 2gaeA1 ILE 322 HD13 -0.31 0.06 -0.31 -0.04 0.88 0.28 2gaeA1 LYS 323 H 0.00 0.30 -0.09 -0.55 8.42 8.07 2gaeA1 LYS 323 HA -0.05 0.12 0.90 -0.75 4.32 4.53 2gaeA1 LYS 323 HB2 -0.00 0.04 -0.07 -0.04 1.87 1.80 2gaeA1 LYS 323 HB3 -0.03 -0.03 0.02 -0.04 1.79 1.71 2gaeA1 LYS 323 HG2 -0.02 -0.09 -0.43 -0.04 1.46 0.89 2gaeA1 LYS 323 HG3 -0.01 0.04 -0.09 -0.04 1.46 1.36 2gaeA1 LYS 323 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 2gaeA1 LYS 323 HD3 -0.04 0.05 -0.06 -0.04 1.68 1.58 2gaeA1 LYS 323 HE2 -0.03 0.06 -0.20 -0.04 2.99 2.78 2gaeA1 LYS 323 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 2gaeA1 GLY 324 H -0.05 0.08 0.15 -0.55 8.43 8.06 2gaeA1 GLY 324 HA2 -0.07 0.06 0.31 -0.51 4.01 3.80 2gaeA1 GLY 324 HA3 -0.08 0.06 0.38 -0.51 4.01 3.87 2gaeA1 GLN 325 H -0.14 0.16 0.10 -0.55 8.47 8.04 2gaeA1 GLN 325 HA -0.36 0.18 0.54 -0.75 4.36 3.96 2gaeA1 GLN 325 HB2 -0.20 0.02 0.07 -0.04 2.15 2.00 2gaeA1 GLN 325 HB3 -0.26 -0.02 0.16 -0.04 2.02 1.85 2gaeA1 GLN 325 HG2 -0.22 0.05 -0.12 -0.04 2.40 2.07 2gaeA1 GLN 325 HG3 -0.22 0.01 0.00 -0.04 2.39 2.14 2gaeA1 GLN 325 HE21 -0.89 0.31 0.11 -0.04 6.97 6.46 2gaeA1 GLN 325 HE22 -0.66 0.00 -0.03 -0.04 7.69 6.97 2gaeA1 HIS 326 H -0.17 0.29 -0.73 -0.55 8.41 7.25 2gaeA1 HIS 326 HA -0.27 0.20 0.82 -0.75 4.63 4.63 2gaeA1 HIS 326 HB2 -0.12 -0.06 0.03 -0.04 3.26 3.07 2gaeA1 HIS 326 HB3 -0.13 0.09 0.05 -0.04 3.20 3.17 2gaeA1 HIS 326 HD2 -0.06 0.24 -0.02 -0.04 6.97 7.09 2gaeA1 HIS 326 HE1 -0.00 0.01 -0.08 -0.04 7.75 7.63 2gaeA1 PHE 327 H 0.08 0.66 0.28 -0.55 8.34 8.81 2gaeA1 PHE 327 HA -0.04 0.27 0.98 -0.75 4.62 5.08 2gaeA1 PHE 327 HB2 -0.28 0.05 0.00 -0.04 3.15 2.88 2gaeA1 PHE 327 HB3 0.15 -0.05 -0.17 -0.04 3.06 2.94 2gaeA1 PHE 327 HD2 -0.23 0.05 -0.17 -0.04 7.28 6.89 2gaeA1 PHE 327 HE2 -0.00 -0.02 -0.18 -0.04 7.38 7.13 2gaeA1 PHE 327 HZ 0.07 0.00 -0.19 -0.04 7.32 7.16 2gaeA1 ASP 328 H 0.21 0.56 0.20 -0.55 8.40 8.82 2gaeA1 ASP 328 HA 0.29 0.36 0.85 -0.75 4.63 5.38 2gaeA1 ASP 328 HB2 -0.06 -0.02 -0.14 -0.04 2.71 2.45 2gaeA1 ASP 328 HB3 0.12 -0.12 -0.01 -0.04 2.70 2.65 2gaeA1 ILE 329 H 0.33 0.71 0.31 -0.55 8.25 9.05 2gaeA1 ILE 329 HA 0.23 0.06 0.54 -0.75 4.18 4.25 2gaeA1 ILE 329 HB 0.09 0.01 0.07 -0.04 1.89 2.03 2gaeA1 ILE 329 HG12 0.22 -0.04 -0.15 -0.04 1.49 1.49 2gaeA1 ILE 329 HG13 0.43 0.06 -0.05 -0.04 1.21 1.61 2gaeA1 ILE 329 HG23 0.01 0.01 -0.20 -0.04 0.93 0.70 2gaeA1 ILE 329 HD13 -0.29 0.02 -0.12 -0.04 0.88 0.45 2gaeA1 TYR 330 H 0.14 0.64 0.33 -0.55 8.29 8.85 2gaeA1 TYR 330 HA -0.79 0.17 0.75 -0.75 4.56 3.94 2gaeA1 TYR 330 HB2 -0.30 0.00 -0.08 -0.04 3.06 2.64 2gaeA1 TYR 330 HB3 -0.12 0.04 0.08 -0.04 2.98 2.94 2gaeA1 TYR 330 HD2 -0.56 0.04 -0.36 -0.04 7.15 6.23 2gaeA1 TYR 330 HE2 -0.09 0.04 -0.17 -0.04 6.85 6.58 2gaeA1 GLN 331 H -0.45 0.83 0.40 -0.55 8.47 8.70 2gaeA1 GLN 331 HA -0.23 0.06 0.47 -0.75 4.36 3.91 2gaeA1 GLN 331 HB2 -0.16 0.11 -0.01 -0.04 2.15 2.05 2gaeA1 GLN 331 HB3 -0.19 -0.10 0.01 -0.04 2.02 1.70 2gaeA1 GLN 331 HG2 -0.08 0.02 -0.12 -0.04 2.40 2.18 2gaeA1 GLN 331 HG3 -0.09 0.07 -0.26 -0.04 2.39 2.07 2gaeA1 GLN 331 HE21 -0.08 -0.02 -0.13 -0.04 6.97 6.70 2gaeA1 GLN 331 HE22 -0.05 0.05 -0.19 -0.04 7.69 7.47 2gaeA1 GLY 332 H -1.69 0.05 -0.15 -0.55 8.43 6.09 2gaeA1 GLY 332 HA2 -0.55 0.01 0.25 -0.51 4.01 3.21 2gaeA1 GLY 332 HA3 -0.28 0.21 0.87 -0.51 4.01 4.31 2gaeA1 ILE 333 H -0.07 0.16 0.18 -0.55 8.25 7.97 2gaeA1 ILE 333 HA 0.04 0.26 0.98 -0.75 4.18 4.70 2gaeA1 ILE 333 HB -0.04 -0.03 0.03 -0.04 1.89 1.81 2gaeA1 ILE 333 HG12 -0.02 -0.01 -0.19 -0.04 1.49 1.22 2gaeA1 ILE 333 HG13 -0.07 0.12 -0.03 -0.04 1.21 1.19 2gaeA1 ILE 333 HG23 -0.03 -0.01 0.06 -0.04 0.93 0.91 2gaeA1 ILE 333 HD13 -0.19 -0.01 -0.05 -0.04 0.88 0.59 2gaeA1 GLY 334 H 0.13 0.66 0.21 -0.55 8.43 8.88 2gaeA1 GLY 334 HA2 0.07 0.01 0.33 -0.51 4.01 3.92 2gaeA1 GLY 334 HA3 0.02 0.14 0.55 -0.51 4.01 4.21 2gaeA1 PRO 335 HA -0.17 0.11 0.30 -0.51 4.44 4.17 2gaeA1 PRO 335 HB2 -0.07 0.07 -0.03 -0.04 2.28 2.21 2gaeA1 PRO 335 HB3 -0.08 0.07 0.09 -0.04 2.02 2.06 2gaeA1 PRO 335 HG2 0.01 0.09 0.09 -0.04 2.03 2.17 2gaeA1 PRO 335 HG3 0.02 0.07 0.11 -0.04 2.03 2.19 2gaeA1 PRO 335 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 2gaeA1 PRO 335 HD3 0.02 0.12 0.26 -0.04 3.65 4.01 2gaeA1 GLU 336 H -0.05 0.16 -0.07 -0.55 8.60 8.09 2gaeA1 GLU 336 HA 0.07 0.13 0.53 -0.75 4.29 4.27 2gaeA1 GLU 336 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.14 2gaeA1 GLU 336 HB3 -0.03 0.05 -0.02 -0.04 1.99 1.96 2gaeA1 GLU 336 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 2gaeA1 GLU 336 HG3 0.02 0.03 -0.00 -0.04 2.34 2.35 2gaeA1 ALA 337 H -0.10 0.14 -0.26 -0.55 8.40 7.63 2gaeA1 ALA 337 HA -0.15 0.09 0.31 -0.75 4.34 3.84 2gaeA1 ALA 337 HB3 -0.12 0.04 -0.48 -0.04 1.41 0.80 2gaeA1 GLY 338 H -0.45 0.20 -0.57 -0.55 8.43 7.07 2gaeA1 GLY 338 HA2 -2.03 -0.01 0.19 -0.51 4.01 1.65 2gaeA1 GLY 338 HA3 -0.92 0.00 0.19 -0.51 4.01 2.77 2gaeA1 HIS 339 H -0.33 0.47 -0.16 -0.55 8.41 7.85 2gaeA1 HIS 339 HA -0.05 0.01 0.33 -0.75 4.63 4.16 2gaeA1 HIS 339 HB2 -0.08 0.09 0.17 -0.04 3.26 3.40 2gaeA1 HIS 339 HB3 -0.04 -0.01 -0.01 -0.04 3.20 3.09 2gaeA1 HIS 339 HD2 -0.04 -0.10 -0.03 -0.04 6.97 6.75 2gaeA1 HIS 339 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 2gaeA1 ARG 340 H -0.07 0.43 -0.26 -0.55 8.46 8.01 2gaeA1 ARG 340 HA -0.04 0.03 0.28 -0.75 4.34 3.85 2gaeA1 ARG 340 HB2 -0.10 0.08 0.02 -0.04 1.90 1.86 2gaeA1 ARG 340 HB3 -0.07 -0.04 0.00 -0.04 1.80 1.65 2gaeA1 ARG 340 HG2 -0.04 -0.03 -0.03 -0.04 1.67 1.52 2gaeA1 ARG 340 HG3 -0.04 0.14 -0.06 -0.04 1.67 1.66 2gaeA1 ARG 340 HD2 -0.06 -0.00 -0.06 -0.04 3.22 3.06 2gaeA1 ARG 340 HD3 -0.05 -0.06 -0.08 -0.04 3.22 2.99 2gaeA1 ALA 341 H -0.11 0.35 -0.59 -0.55 8.40 7.51 2gaeA1 ALA 341 HA 0.00 -0.04 0.31 -0.75 4.34 3.86 2gaeA1 ALA 341 HB3 0.02 0.04 -0.17 -0.04 1.41 1.26 2gaeA1 GLY 342 H 0.05 0.24 -0.19 -0.55 8.43 7.98 2gaeA1 GLY 342 HA2 0.16 0.05 0.28 -0.51 4.01 3.99 2gaeA1 GLY 342 HA3 -0.05 0.09 0.47 -0.51 4.01 4.01 2gaeA1 TRP 343 H -0.49 0.04 0.23 -0.55 7.97 7.20 2gaeA1 TRP 343 HA 0.07 0.01 0.54 -0.75 4.62 4.49 2gaeA1 TRP 343 HB2 0.13 -0.09 -0.03 -0.04 3.23 3.20 2gaeA1 TRP 343 HB3 0.09 0.10 -0.30 -0.04 3.23 3.08 2gaeA1 TRP 343 HD1 -0.09 -0.05 -0.20 -0.04 7.22 6.84 2gaeA1 TRP 343 HE1 -0.23 0.22 0.09 -0.04 10.20 10.24 2gaeA1 TRP 343 HE3 0.21 -0.05 0.00 -0.04 7.59 7.70 2gaeA1 TRP 343 HZ2 -0.01 0.05 -0.03 -0.04 7.44 7.41 2gaeA1 TRP 343 HZ3 0.19 -0.02 -0.01 -0.04 7.13 7.24 2gaeA1 TRP 343 HH2 0.12 -0.02 -0.03 -0.04 7.19 7.22 2gaeA1 TYR 344 H -0.67 0.16 0.27 -0.55 8.29 7.50 2gaeA1 TYR 344 HA -0.14 0.10 0.25 -0.75 4.56 4.02 2gaeA1 TYR 344 HB2 -0.33 -0.08 0.23 -0.04 3.06 2.84 2gaeA1 TYR 344 HB3 -0.36 0.11 0.25 -0.04 2.98 2.94 2gaeA1 TYR 344 HD2 -1.67 0.15 -0.14 -0.04 7.15 5.45 2gaeA1 TYR 344 HE2 -0.75 -0.02 -0.02 -0.04 6.85 6.02 2gaeA1 ASN 345 H -0.09 0.06 0.16 -0.55 8.53 8.11 2gaeA1 ASN 345 HA -0.25 0.13 0.47 -0.75 4.76 4.36 2gaeA1 ASN 345 HB2 -0.17 -0.07 0.10 -0.04 2.88 2.70 2gaeA1 ASN 345 HB3 -0.52 0.05 0.02 -0.04 2.79 2.30 2gaeA1 ASN 345 HD21 -0.13 0.07 0.05 -0.04 7.03 6.98 2gaeA1 ASN 345 HD22 -0.05 -0.05 0.01 -0.04 7.74 7.62 2gaeA1 HIS 346 H -0.29 0.53 0.47 -0.55 8.41 8.58 2gaeA1 HIS 346 HA -0.23 0.16 0.70 -0.75 4.63 4.50 2gaeA1 HIS 346 HB2 -0.10 0.02 0.12 -0.04 3.26 3.27 2gaeA1 HIS 346 HB3 -0.11 -0.01 0.24 -0.04 3.20 3.28 2gaeA1 HIS 346 HD2 -0.00 -0.08 0.18 -0.04 6.97 7.02 2gaeA1 HIS 346 HE1 -0.98 -0.16 0.07 -0.04 7.75 6.63 2gaeA1 TYR 347 H 0.07 0.46 0.38 -0.55 8.29 8.64 2gaeA1 TYR 347 HA 0.17 0.37 1.13 -0.75 4.56 5.47 2gaeA1 TYR 347 HB2 -0.07 -0.14 -0.34 -0.04 3.06 2.48 2gaeA1 TYR 347 HB3 -0.04 -0.02 -0.21 -0.04 2.98 2.67 2gaeA1 TYR 347 HD2 -0.06 0.02 -0.53 -0.04 7.15 6.54 2gaeA1 TYR 347 HE2 -0.08 -0.05 -0.12 -0.04 6.85 6.56 2gaeA1 GLY 348 H 0.40 0.39 0.24 -0.55 8.43 8.92 2gaeA1 GLY 348 HA2 0.17 0.14 0.68 -0.51 4.01 4.49 2gaeA1 GLY 348 HA3 0.32 0.26 0.54 -0.51 4.01 4.63 2gaeA1 ARG 349 H 0.10 0.32 0.38 -0.55 8.46 8.71 2gaeA1 ARG 349 HA -0.20 0.34 1.12 -0.75 4.34 4.84 2gaeA1 ARG 349 HB2 -0.14 -0.08 0.10 -0.04 1.90 1.74 2gaeA1 ARG 349 HB3 -0.93 0.00 0.03 -0.04 1.80 0.87 2gaeA1 ARG 349 HG2 -0.12 -0.03 -0.03 -0.04 1.67 1.44 2gaeA1 ARG 349 HG3 -0.18 0.23 -0.07 -0.04 1.67 1.60 2gaeA1 ARG 349 HD2 -0.11 -0.02 -0.15 -0.04 3.22 2.90 2gaeA1 ARG 349 HD3 -0.12 -0.09 -0.36 -0.04 3.22 2.60 2gaeA1 VAL 350 H -0.45 0.31 0.30 -0.55 8.24 7.85 2gaeA1 VAL 350 HA 0.05 0.35 1.10 -0.75 4.13 4.88 2gaeA1 VAL 350 HB 0.07 -0.06 0.03 -0.04 2.12 2.11 2gaeA1 VAL 350 HG13 0.13 0.00 -0.24 -0.04 0.97 0.82 2gaeA1 VAL 350 HG23 0.21 -0.01 -0.31 -0.04 0.95 0.80 2gaeA1 TRP 351 H 0.49 0.82 0.35 -0.55 7.97 9.08 2gaeA1 TRP 351 HA 0.19 0.27 0.74 -0.75 4.62 5.06 2gaeA1 TRP 351 HB2 0.09 -0.02 0.06 -0.04 3.23 3.31 2gaeA1 TRP 351 HB3 0.09 -0.01 -0.16 -0.04 3.23 3.11 2gaeA1 TRP 351 HD1 0.08 0.03 -0.30 -0.04 7.22 6.99 2gaeA1 TRP 351 HE1 0.08 0.00 -0.04 -0.04 10.20 10.20 2gaeA1 TRP 351 HE3 0.09 0.24 -0.19 -0.04 7.59 7.68 2gaeA1 TRP 351 HZ2 0.05 -0.04 -0.07 -0.04 7.44 7.34 2gaeA1 TRP 351 HZ3 0.06 -0.03 -0.27 -0.04 7.13 6.84 2gaeA1 TRP 351 HH2 0.02 0.12 -0.19 -0.04 7.19 7.10 2gaeA1 VAL 352 H 0.37 0.73 0.26 -0.55 8.24 9.05 2gaeA1 VAL 352 HA 0.21 0.20 0.86 -0.75 4.13 4.64 2gaeA1 VAL 352 HB 0.19 -0.06 0.15 -0.04 2.12 2.36 2gaeA1 VAL 352 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 2gaeA1 VAL 352 HG23 0.25 0.01 -0.07 -0.04 0.95 1.10 2gaeA1 LEU 353 H 0.16 0.63 0.27 -0.55 8.37 8.89 2gaeA1 LEU 353 HA 0.18 0.38 1.05 -0.75 4.35 5.20 2gaeA1 LEU 353 HB2 0.13 -0.06 0.04 -0.04 1.64 1.71 2gaeA1 LEU 353 HB3 0.06 0.01 -0.08 -0.04 1.64 1.59 2gaeA1 LEU 353 HG 0.16 0.00 -0.26 -0.04 1.64 1.50 2gaeA1 LEU 353 HD13 0.06 -0.02 -0.17 -0.04 0.93 0.77 2gaeA1 LEU 353 HD23 0.03 0.01 -0.27 -0.04 0.89 0.62 2gaeA1 LYS 354 H 0.20 0.55 0.28 -0.55 8.42 8.90 2gaeA1 LYS 354 HA 0.05 0.12 0.97 -0.75 4.32 4.71 2gaeA1 LYS 354 HB2 0.28 -0.04 -0.02 -0.04 1.87 2.05 2gaeA1 LYS 354 HB3 0.08 0.13 0.01 -0.04 1.79 1.98 2gaeA1 LYS 354 HG2 -0.04 0.04 -0.02 -0.04 1.46 1.40 2gaeA1 LYS 354 HG3 -0.04 -0.05 -0.32 -0.04 1.46 1.00 2gaeA1 LYS 354 HD2 -0.45 -0.04 -0.08 -0.04 1.69 1.08 2gaeA1 LYS 354 HD3 -0.14 0.05 -0.02 -0.04 1.68 1.53 2gaeA1 LYS 354 HE2 -0.23 0.00 -0.02 -0.04 2.99 2.71 2gaeA1 LYS 354 HE3 -0.18 0.01 -0.03 -0.04 2.99 2.75 2gaeA1 THR 355 H 0.02 0.09 0.17 -0.55 8.28 8.02 2gaeA1 THR 355 HA 0.04 0.27 0.78 -0.75 4.39 4.72 2gaeA1 THR 355 HB -0.00 -0.06 0.12 -0.04 4.32 4.33 2gaeA1 THR 355 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 2gaeA1 ALA 356 H 0.03 0.58 0.25 -0.55 8.40 8.71 2gaeA1 ALA 356 HA 0.07 0.10 0.42 -0.75 4.34 4.17 2gaeA1 ALA 356 HB3 0.02 0.00 0.07 -0.04 1.41 1.46