============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 2 1.000 4.168 19.830 -30.483 -99.200 -91.000 PHE 4 1.000 3.751 20.272 -25.769 -99.200 -91.000 HIS 8 0.900 16.228 19.329 -12.076 -99.200 -91.000 TYR 54 0.840 14.728 0.791 -9.458 -99.200 -91.000 TYR 74 0.840 12.324 6.989 4.813 -99.200 -91.000 PHE 91 1.000 -0.500 -3.428 -16.390 -99.200 -91.000 PHE 101 1.000 6.661 -0.417 0.066 -99.200 -91.000 TYR 118 0.840 7.511 5.551 7.120 -99.200 -91.000 PHE 127 1.000 -0.919 -6.319 9.864 -99.200 -91.000 TYR 133 0.840 -1.141 -12.105 -1.969 -99.200 -91.000 HIS 152 0.900 14.375 -5.789 4.657 -99.200 -91.000 TRP 161 1.040 4.154 -13.968 17.360 -99.200 -91.000 TRP6 161 1.020 6.067 -14.884 16.310 -99.200 -91.000 PHE 165 1.000 0.831 -17.201 8.725 -99.200 -91.000 TYR 166 0.840 -3.389 -18.011 11.953 -99.200 -91.000 PHE 168 1.000 0.188 -15.016 3.538 -99.200 -91.000 PHE 169 1.000 -3.092 -21.825 6.829 -99.200 -91.000 TYR 171 0.840 -5.495 -13.539 1.159 -99.200 -91.000 PHE 177 1.000 -1.167 -22.298 -10.487 -99.200 -91.000 PHE 184 1.000 2.595 -23.152 -1.079 -99.200 -91.000 PHE 187 1.000 1.402 -20.783 4.098 -99.200 -91.000 HIS 194 0.900 13.975 -13.417 8.140 -99.200 -91.000 PHE 201 1.000 3.240 -19.004 12.691 -99.200 -91.000 HIS 205 0.900 1.529 -17.963 16.765 -99.200 -91.000 TYR 206 0.840 1.593 -28.675 16.596 -99.200 -91.000 PHE 209 1.000 1.410 -23.447 9.935 -99.200 -91.000 PHE 210 1.000 1.850 -28.044 12.058 -99.200 -91.000 TYR 213 0.840 0.759 -27.024 5.813 -99.200 -91.000 HIS 218 0.900 -8.218 -34.253 4.596 -99.200 -91.000 TYR 222 0.840 -1.438 -32.485 -9.204 -99.200 -91.000 HIS 240 0.900 17.068 -23.438 12.281 -99.200 -91.000 PHE 242 1.000 14.169 -33.396 17.784 -99.200 -91.000 TYR 248 0.840 2.225 -33.482 11.189 -99.200 -91.000 PHE 271 1.000 9.866 -39.212 -4.165 -99.200 -91.000 PHE 274 1.000 9.539 -43.232 1.392 -99.200 -91.000 HIS 275 0.900 10.910 -35.076 2.496 -99.200 -91.000 PHE 277 1.000 4.838 -44.595 6.324 -99.200 -91.000 PHE 280 1.000 3.677 -39.243 11.076 -99.200 -91.000 PHE 304 1.000 2.126 -48.458 -0.392 -99.200 -91.000 PHE 308 1.000 5.706 -45.393 -2.479 -99.200 -91.000 PHE 318 1.000 11.443 -44.228 -3.282 -99.200 -91.000 TYR 324 0.840 15.817 -46.693 9.332 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gniA1 PRO 2 HA 0.08 -0.12 0.21 -0.51 4.44 4.11 3gniA1 PRO 2 HB2 0.03 0.01 -0.02 -0.04 2.28 2.25 3gniA1 PRO 2 HB3 0.05 -0.02 0.00 -0.04 2.02 2.01 3gniA1 PRO 2 HG2 0.01 -0.00 0.02 -0.04 2.03 2.02 3gniA1 PRO 2 HG3 0.03 -0.02 0.02 -0.04 2.03 2.02 3gniA1 PRO 2 HD2 0.00 0.00 0.03 -0.04 3.68 3.68 3gniA1 PRO 2 HD3 0.02 -0.01 0.01 -0.04 3.65 3.63 3gniA1 PHE 3 H 0.20 0.07 0.07 -0.55 8.34 8.12 3gniA1 PHE 3 HA -0.12 0.14 0.41 -0.75 4.62 4.29 3gniA1 PHE 3 HB2 -0.08 -0.01 0.10 -0.04 3.15 3.11 3gniA1 PHE 3 HB3 -0.13 -0.04 0.12 -0.04 3.06 2.96 3gniA1 PHE 3 HD2 -1.15 -0.04 -0.15 -0.04 7.28 5.90 3gniA1 PHE 3 HE2 -0.42 -0.02 -0.08 -0.04 7.38 6.82 3gniA1 PHE 3 HZ -0.17 -0.01 -0.05 -0.04 7.32 7.05 3gniA1 PRO 4 HA -0.10 0.09 0.30 -0.51 4.44 4.22 3gniA1 PRO 4 HB2 -0.20 0.01 0.16 -0.04 2.28 2.21 3gniA1 PRO 4 HB3 -0.18 0.06 0.11 -0.04 2.02 1.97 3gniA1 PRO 4 HG2 -0.59 -0.01 0.12 -0.04 2.03 1.51 3gniA1 PRO 4 HG3 -0.35 0.02 0.11 -0.04 2.03 1.77 3gniA1 PRO 4 HD2 -1.71 0.03 0.10 -0.04 3.68 2.06 3gniA1 PRO 4 HD3 -0.44 0.21 0.26 -0.04 3.65 3.64 3gniA1 PHE 5 H 0.14 0.31 0.25 -0.55 8.34 8.49 3gniA1 PHE 5 HA 0.07 0.03 0.52 -0.75 4.62 4.49 3gniA1 PHE 5 HB2 0.07 0.01 0.08 -0.04 3.15 3.26 3gniA1 PHE 5 HB3 0.08 0.02 0.11 -0.04 3.06 3.23 3gniA1 PHE 5 HD2 0.16 0.04 0.06 -0.04 7.28 7.49 3gniA1 PHE 5 HE2 0.10 -0.02 -0.00 -0.04 7.38 7.41 3gniA1 PHE 5 HZ -0.12 -0.02 -0.02 -0.04 7.32 7.12 3gniA1 GLY 6 H 0.21 0.05 0.13 -0.55 8.43 8.28 3gniA1 GLY 6 HA2 0.06 0.12 0.60 -0.51 4.01 4.27 3gniA1 GLY 6 HA3 0.08 0.01 0.28 -0.51 4.01 3.87 3gniA1 LYS 7 H 0.05 0.16 0.11 -0.55 8.42 8.18 3gniA1 LYS 7 HA 0.05 0.16 0.87 -0.75 4.32 4.64 3gniA1 LYS 7 HB2 0.04 -0.03 0.10 -0.04 1.87 1.94 3gniA1 LYS 7 HB3 0.04 0.02 -0.12 -0.04 1.79 1.68 3gniA1 LYS 7 HG2 0.04 0.03 -0.03 -0.04 1.46 1.46 3gniA1 LYS 7 HG3 0.04 0.04 -0.11 -0.04 1.46 1.39 3gniA1 LYS 7 HD2 0.03 -0.01 -0.07 -0.04 1.69 1.60 3gniA1 LYS 7 HD3 0.03 0.00 -0.05 -0.04 1.68 1.62 3gniA1 LYS 7 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 3gniA1 LYS 7 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 3gniA1 SER 8 H 0.03 0.18 0.07 -0.55 8.46 8.20 3gniA1 SER 8 HA 0.05 0.08 0.77 -0.75 4.49 4.64 3gniA1 SER 8 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 3gniA1 SER 8 HB3 0.01 0.08 -0.05 -0.04 3.93 3.93 3gniA1 HIS 9 H 0.14 0.11 0.13 -0.55 8.41 8.24 3gniA1 HIS 9 HA 0.00 0.05 0.41 -0.75 4.63 4.34 3gniA1 HIS 9 HB2 0.00 0.04 0.07 -0.04 3.26 3.34 3gniA1 HIS 9 HB3 0.00 -0.02 0.13 -0.04 3.20 3.27 3gniA1 HIS 9 HD2 0.00 -0.00 -0.09 -0.04 6.97 6.84 3gniA1 HIS 9 HE1 -0.00 -0.00 -0.14 -0.04 7.75 7.56 3gniA1 LYS 10 H -0.12 0.23 0.16 -0.55 8.42 8.13 3gniA1 LYS 10 HA -0.33 0.11 0.81 -0.75 4.32 4.15 3gniA1 LYS 10 HB2 -0.07 0.02 0.02 -0.04 1.87 1.79 3gniA1 LYS 10 HB3 -0.10 -0.03 -0.07 -0.04 1.79 1.56 3gniA1 LYS 10 HG2 -0.08 -0.05 -0.05 -0.04 1.46 1.24 3gniA1 LYS 10 HG3 -0.08 0.15 -0.51 -0.04 1.46 0.99 3gniA1 LYS 10 HD2 -0.03 0.04 -0.08 -0.04 1.69 1.57 3gniA1 LYS 10 HD3 -0.04 -0.04 -0.11 -0.04 1.68 1.45 3gniA1 LYS 10 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.82 3gniA1 LYS 10 HE3 -0.03 0.03 -0.10 -0.04 2.99 2.85 3gniA1 SER 11 H -0.20 0.12 0.11 -0.55 8.46 7.94 3gniA1 SER 11 HA -0.05 0.19 0.50 -0.75 4.49 4.37 3gniA1 SER 11 HB2 -0.03 0.03 0.13 -0.04 3.95 4.04 3gniA1 SER 11 HB3 -0.07 0.11 0.13 -0.04 3.93 4.06 3gniA1 PRO 12 HA -0.03 0.14 0.50 -0.51 4.44 4.54 3gniA1 PRO 12 HB2 -0.03 0.00 -0.08 -0.04 2.28 2.13 3gniA1 PRO 12 HB3 -0.04 0.08 0.05 -0.04 2.02 2.06 3gniA1 PRO 12 HG2 -0.01 0.06 0.16 -0.04 2.03 2.19 3gniA1 PRO 12 HG3 -0.01 0.12 0.15 -0.04 2.03 2.26 3gniA1 PRO 12 HD2 -0.01 0.06 0.24 -0.04 3.68 3.93 3gniA1 PRO 12 HD3 0.02 0.20 0.24 -0.04 3.65 4.07 3gniA1 ALA 13 H -0.03 0.12 -0.20 -0.55 8.40 7.75 3gniA1 ALA 13 HA -0.03 0.12 0.36 -0.75 4.34 4.03 3gniA1 ALA 13 HB3 -0.02 0.03 0.04 -0.04 1.41 1.41 3gniA1 ASP 14 H -0.04 0.08 -0.22 -0.55 8.40 7.67 3gniA1 ASP 14 HA -0.03 0.09 0.50 -0.75 4.63 4.44 3gniA1 ASP 14 HB2 -0.06 -0.00 0.08 -0.04 2.71 2.68 3gniA1 ASP 14 HB3 -0.05 0.06 -0.02 -0.04 2.70 2.65 3gniA1 ILE 15 H -0.04 0.45 -0.27 -0.55 8.25 7.84 3gniA1 ILE 15 HA -0.02 0.05 0.52 -0.75 4.18 3.97 3gniA1 ILE 15 HB -0.03 0.08 0.11 -0.04 1.89 2.01 3gniA1 ILE 15 HG12 -0.02 -0.03 -0.04 -0.04 1.49 1.36 3gniA1 ILE 15 HG13 -0.04 0.01 -0.14 -0.04 1.21 1.00 3gniA1 ILE 15 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 3gniA1 ILE 15 HD13 -0.01 -0.01 -0.19 -0.04 0.88 0.62 3gniA1 VAL 16 H -0.03 0.58 -0.10 -0.55 8.24 8.14 3gniA1 VAL 16 HA -0.02 0.02 0.39 -0.75 4.13 3.77 3gniA1 VAL 16 HB -0.03 0.08 0.14 -0.04 2.12 2.26 3gniA1 VAL 16 HG13 -0.03 0.01 -0.20 -0.04 0.97 0.71 3gniA1 VAL 16 HG23 -0.05 -0.01 -0.05 -0.04 0.95 0.80 3gniA1 LYS 17 H -0.02 0.50 -0.15 -0.55 8.42 8.19 3gniA1 LYS 17 HA -0.01 0.03 0.40 -0.75 4.32 3.99 3gniA1 LYS 17 HB2 -0.02 0.19 0.18 -0.04 1.87 2.19 3gniA1 LYS 17 HB3 -0.02 0.06 0.11 -0.04 1.79 1.90 3gniA1 LYS 17 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.32 3gniA1 LYS 17 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 3gniA1 LYS 17 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.57 3gniA1 LYS 17 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 3gniA1 LYS 17 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3gniA1 LYS 17 HE3 -0.01 0.09 -0.02 -0.04 2.99 3.00 3gniA1 ASN 18 H -0.02 0.64 -0.14 -0.55 8.53 8.46 3gniA1 ASN 18 HA -0.01 -0.00 0.40 -0.75 4.76 4.39 3gniA1 ASN 18 HB2 -0.02 0.12 0.20 -0.04 2.88 3.14 3gniA1 ASN 18 HB3 -0.01 -0.05 -0.07 -0.04 2.79 2.62 3gniA1 ASN 18 HD21 -0.02 -0.04 -0.04 -0.04 7.03 6.88 3gniA1 ASN 18 HD22 -0.02 -0.01 -0.03 -0.04 7.74 7.64 3gniA1 LEU 19 H -0.01 0.55 -0.25 -0.55 8.37 8.12 3gniA1 LEU 19 HA -0.00 -0.01 0.40 -0.75 4.35 3.98 3gniA1 LEU 19 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 3gniA1 LEU 19 HB3 -0.01 0.10 0.11 -0.04 1.64 1.80 3gniA1 LEU 19 HG 0.00 -0.01 -0.13 -0.04 1.64 1.46 3gniA1 LEU 19 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 3gniA1 LEU 19 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 3gniA1 LYS 20 H -0.00 0.63 -0.06 -0.55 8.42 8.43 3gniA1 LYS 20 HA 0.01 -0.02 0.41 -0.75 4.32 3.97 3gniA1 LYS 20 HB2 -0.00 0.18 0.17 -0.04 1.87 2.18 3gniA1 LYS 20 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 3gniA1 LYS 20 HG2 0.01 -0.03 0.00 -0.04 1.46 1.41 3gniA1 LYS 20 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 3gniA1 LYS 20 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 3gniA1 LYS 20 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 3gniA1 LYS 20 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 3gniA1 LYS 20 HE3 0.02 0.17 0.08 -0.04 2.99 3.22 3gniA1 GLU 21 H -0.00 0.54 -0.16 -0.55 8.60 8.44 3gniA1 GLU 21 HA 0.00 0.03 0.48 -0.75 4.29 4.05 3gniA1 GLU 21 HB2 -0.00 0.12 0.13 -0.04 2.09 2.29 3gniA1 GLU 21 HB3 -0.00 -0.05 -0.01 -0.04 1.99 1.88 3gniA1 GLU 21 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.28 3gniA1 GLU 21 HG3 -0.00 0.10 0.04 -0.04 2.34 2.43 3gniA1 SER 22 H -0.00 0.54 -0.10 -0.55 8.46 8.35 3gniA1 SER 22 HA -0.00 0.02 0.65 -0.75 4.49 4.41 3gniA1 SER 22 HB2 -0.00 0.08 0.13 -0.04 3.95 4.12 3gniA1 SER 22 HB3 0.00 0.00 0.05 -0.04 3.93 3.95 3gniA1 MET 23 H 0.00 0.78 -0.03 -0.55 8.47 8.68 3gniA1 MET 23 HA 0.00 0.02 0.46 -0.75 4.52 4.25 3gniA1 MET 23 HB2 0.01 0.12 0.12 -0.04 2.15 2.35 3gniA1 MET 23 HB3 0.01 -0.03 -0.07 -0.04 2.03 1.91 3gniA1 MET 23 HG2 0.01 0.13 0.01 -0.04 2.63 2.73 3gniA1 MET 23 HG3 0.01 -0.07 -0.11 -0.04 2.56 2.35 3gniA1 MET 23 HE3 0.01 0.02 -0.11 -0.04 2.10 1.97 3gniA1 ALA 24 H 0.01 0.46 -0.21 -0.55 8.40 8.10 3gniA1 ALA 24 HA 0.01 0.00 0.35 -0.75 4.34 3.95 3gniA1 ALA 24 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 3gniA1 VAL 25 H 0.00 0.31 -0.35 -0.55 8.24 7.66 3gniA1 VAL 25 HA 0.00 0.01 0.51 -0.75 4.13 3.90 3gniA1 VAL 25 HB 0.00 0.13 0.18 -0.04 2.12 2.39 3gniA1 VAL 25 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.78 3gniA1 VAL 25 HG23 -0.00 0.04 0.05 -0.04 0.95 1.00 3gniA1 LEU 26 H 0.00 0.43 -0.05 -0.55 8.37 8.21 3gniA1 LEU 26 HA 0.00 0.02 0.41 -0.75 4.35 4.03 3gniA1 LEU 26 HB2 0.00 0.11 0.12 -0.04 1.64 1.84 3gniA1 LEU 26 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 3gniA1 LEU 26 HG 0.00 0.07 -0.04 -0.04 1.64 1.63 3gniA1 LEU 26 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 3gniA1 LEU 26 HD23 0.00 -0.03 -0.00 -0.04 0.89 0.82 3gniA1 GLU 27 H 0.01 0.31 -0.40 -0.55 8.60 7.96 3gniA1 GLU 27 HA 0.01 0.03 0.43 -0.75 4.29 4.01 3gniA1 GLU 27 HB2 0.01 0.09 0.02 -0.04 2.09 2.17 3gniA1 GLU 27 HB3 0.01 -0.09 0.03 -0.04 1.99 1.90 3gniA1 GLU 27 HG2 0.01 -0.05 -0.06 -0.04 2.34 2.20 3gniA1 GLU 27 HG3 0.01 0.38 -0.03 -0.04 2.34 2.65 3gniA1 LYS 28 H 0.00 0.32 -0.37 -0.55 8.42 7.82 3gniA1 LYS 28 HA 0.00 -0.05 0.48 -0.75 4.32 4.01 3gniA1 LYS 28 HB2 0.00 0.27 0.09 -0.04 1.87 2.20 3gniA1 LYS 28 HB3 0.00 -0.18 -0.12 -0.04 1.79 1.46 3gniA1 LYS 28 HG2 0.00 -0.07 0.01 -0.04 1.46 1.36 3gniA1 LYS 28 HG3 0.00 0.23 0.08 -0.04 1.46 1.74 3gniA1 LYS 28 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 3gniA1 LYS 28 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 3gniA1 LYS 28 HE2 0.00 0.06 -0.03 -0.04 2.99 2.98 3gniA1 LYS 28 HE3 0.00 0.05 0.02 -0.04 2.99 3.03 3gniA1 GLN 29 H 0.00 0.07 0.17 -0.55 8.47 8.17 3gniA1 GLN 29 HA 0.00 0.22 0.73 -0.75 4.36 4.55 3gniA1 GLN 29 HB2 0.00 -0.04 0.18 -0.04 2.15 2.24 3gniA1 GLN 29 HB3 0.00 -0.03 -0.06 -0.04 2.02 1.90 3gniA1 GLN 29 HG2 0.00 0.03 0.07 -0.04 2.40 2.46 3gniA1 GLN 29 HG3 0.00 0.07 0.03 -0.04 2.39 2.46 3gniA1 GLN 29 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 3gniA1 GLN 29 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 3gniA1 ASP 30 H 0.00 0.07 -0.06 -0.55 8.40 7.87 3gniA1 ASP 30 HA 0.00 0.15 0.34 -0.75 4.63 4.37 3gniA1 ASP 30 HB2 0.00 -0.04 0.12 -0.04 2.71 2.76 3gniA1 ASP 30 HB3 0.00 0.01 0.23 -0.04 2.70 2.90 3gniA1 ILE 31 H 0.00 0.64 0.04 -0.55 8.25 8.38 3gniA1 ILE 31 HA 0.00 0.09 0.73 -0.75 4.18 4.24 3gniA1 ILE 31 HB 0.00 -0.13 0.01 -0.04 1.89 1.73 3gniA1 ILE 31 HG12 0.00 0.12 -0.32 -0.04 1.49 1.25 3gniA1 ILE 31 HG13 0.00 -0.02 -0.16 -0.04 1.21 0.99 3gniA1 ILE 31 HG23 0.00 -0.01 -0.23 -0.04 0.93 0.65 3gniA1 ILE 31 HD13 0.00 -0.00 -0.21 -0.04 0.88 0.63 3gniA1 SER 32 H 0.00 0.09 0.13 -0.55 8.46 8.14 3gniA1 SER 32 HA 0.00 0.15 0.48 -0.75 4.49 4.37 3gniA1 SER 32 HB2 0.00 -0.02 0.17 -0.04 3.95 4.05 3gniA1 SER 32 HB3 0.00 0.12 0.15 -0.04 3.93 4.17 3gniA1 ASP 33 H 0.00 0.18 0.21 -0.55 8.40 8.24 3gniA1 ASP 33 HA 0.00 0.19 0.46 -0.75 4.63 4.52 3gniA1 ASP 33 HB2 0.00 -0.04 0.14 -0.04 2.71 2.77 3gniA1 ASP 33 HB3 0.00 0.05 0.07 -0.04 2.70 2.78 3gniA1 LYS 34 H 0.00 0.07 -0.13 -0.55 8.42 7.81 3gniA1 LYS 34 HA 0.00 0.12 0.52 -0.75 4.32 4.21 3gniA1 LYS 34 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.89 3gniA1 LYS 34 HB3 -0.00 0.06 -0.01 -0.04 1.79 1.80 3gniA1 LYS 34 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 3gniA1 LYS 34 HG3 -0.00 0.06 0.02 -0.04 1.46 1.50 3gniA1 LYS 34 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 3gniA1 LYS 34 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 3gniA1 LYS 34 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 3gniA1 LYS 34 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 3gniA1 LYS 35 H -0.00 0.05 -0.20 -0.55 8.42 7.72 3gniA1 LYS 35 HA -0.00 0.06 0.47 -0.75 4.32 4.10 3gniA1 LYS 35 HB2 -0.00 -0.10 0.11 -0.04 1.87 1.85 3gniA1 LYS 35 HB3 0.00 0.13 0.00 -0.04 1.79 1.88 3gniA1 LYS 35 HG2 -0.00 0.04 -0.02 -0.04 1.46 1.44 3gniA1 LYS 35 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 3gniA1 LYS 35 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 3gniA1 LYS 35 HD3 -0.00 0.05 0.00 -0.04 1.68 1.69 3gniA1 LYS 35 HE2 -0.00 -0.08 0.04 -0.04 2.99 2.91 3gniA1 LYS 35 HE3 -0.00 0.03 0.04 -0.04 2.99 3.02 3gniA1 ALA 36 H 0.00 0.48 -0.26 -0.55 8.40 8.08 3gniA1 ALA 36 HA 0.00 0.09 0.41 -0.75 4.34 4.09 3gniA1 ALA 36 HB3 0.00 0.05 0.03 -0.04 1.41 1.46 3gniA1 GLU 37 H 0.00 0.48 -0.14 -0.55 8.60 8.40 3gniA1 GLU 37 HA 0.01 0.03 0.49 -0.75 4.29 4.06 3gniA1 GLU 37 HB2 0.01 0.18 0.20 -0.04 2.09 2.43 3gniA1 GLU 37 HB3 0.00 0.05 0.21 -0.04 1.99 2.21 3gniA1 GLU 37 HG2 0.01 -0.04 -0.07 -0.04 2.34 2.20 3gniA1 GLU 37 HG3 0.01 -0.01 0.06 -0.04 2.34 2.35 3gniA1 LYS 38 H 0.00 0.67 -0.08 -0.55 8.42 8.45 3gniA1 LYS 38 HA -0.00 -0.01 0.45 -0.75 4.32 4.00 3gniA1 LYS 38 HB2 -0.00 0.05 0.14 -0.04 1.87 2.01 3gniA1 LYS 38 HB3 -0.00 0.13 0.16 -0.04 1.79 2.04 3gniA1 LYS 38 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.25 3gniA1 LYS 38 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 3gniA1 LYS 38 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 3gniA1 LYS 38 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 3gniA1 LYS 38 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3gniA1 LYS 38 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 3gniA1 ALA 39 H 0.00 0.52 -0.19 -0.55 8.40 8.18 3gniA1 ALA 39 HA -0.00 -0.03 0.48 -0.75 4.34 4.04 3gniA1 ALA 39 HB3 0.00 0.07 0.13 -0.04 1.41 1.56 3gniA1 THR 40 H 0.00 0.60 -0.17 -0.55 8.28 8.17 3gniA1 THR 40 HA 0.01 0.02 0.54 -0.75 4.39 4.20 3gniA1 THR 40 HB 0.01 0.13 0.28 -0.04 4.32 4.70 3gniA1 THR 40 HG23 0.02 -0.05 -0.07 -0.04 1.22 1.07 3gniA1 GLU 41 H 0.01 0.62 -0.05 -0.55 8.60 8.63 3gniA1 GLU 41 HA 0.01 -0.03 0.44 -0.75 4.29 3.96 3gniA1 GLU 41 HB2 0.00 0.13 0.18 -0.04 2.09 2.37 3gniA1 GLU 41 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.91 3gniA1 GLU 41 HG2 0.01 0.09 0.06 -0.04 2.34 2.46 3gniA1 GLU 41 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 3gniA1 GLU 42 H 0.00 0.53 -0.18 -0.55 8.60 8.41 3gniA1 GLU 42 HA -0.00 -0.00 0.47 -0.75 4.29 4.00 3gniA1 GLU 42 HB2 -0.00 0.11 0.17 -0.04 2.09 2.33 3gniA1 GLU 42 HB3 -0.00 -0.04 -0.04 -0.04 1.99 1.87 3gniA1 GLU 42 HG2 -0.01 -0.05 0.00 -0.04 2.34 2.24 3gniA1 GLU 42 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 3gniA1 VAL 43 H 0.00 0.74 -0.01 -0.55 8.24 8.42 3gniA1 VAL 43 HA 0.00 -0.01 0.46 -0.75 4.13 3.82 3gniA1 VAL 43 HB 0.00 0.14 0.20 -0.04 2.12 2.42 3gniA1 VAL 43 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 3gniA1 VAL 43 HG23 0.00 0.04 -0.06 -0.04 0.95 0.89 3gniA1 SER 44 H 0.01 0.58 -0.12 -0.55 8.46 8.38 3gniA1 SER 44 HA 0.01 -0.08 0.38 -0.75 4.49 4.04 3gniA1 SER 44 HB2 0.02 -0.13 0.13 -0.04 3.95 3.93 3gniA1 SER 44 HB3 0.01 0.24 0.20 -0.04 3.93 4.35 3gniA1 LYS 45 H 0.01 0.47 -0.20 -0.55 8.42 8.15 3gniA1 LYS 45 HA 0.01 0.01 0.39 -0.75 4.32 3.98 3gniA1 LYS 45 HB2 0.01 0.08 0.14 -0.04 1.87 2.06 3gniA1 LYS 45 HB3 0.01 -0.05 0.01 -0.04 1.79 1.72 3gniA1 LYS 45 HG2 0.02 -0.06 0.01 -0.04 1.46 1.39 3gniA1 LYS 45 HG3 0.01 0.17 0.09 -0.04 1.46 1.69 3gniA1 LYS 45 HD2 0.00 -0.00 -0.06 -0.04 1.69 1.59 3gniA1 LYS 45 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 3gniA1 LYS 45 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.93 3gniA1 LYS 45 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 3gniA1 ASN 46 H 0.00 0.66 -0.03 -0.55 8.53 8.61 3gniA1 ASN 46 HA 0.00 0.01 0.56 -0.75 4.76 4.57 3gniA1 ASN 46 HB2 0.00 0.15 0.17 -0.04 2.88 3.16 3gniA1 ASN 46 HB3 -0.00 -0.05 -0.02 -0.04 2.79 2.67 3gniA1 ASN 46 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 3gniA1 ASN 46 HD22 -0.01 -0.06 0.04 -0.04 7.74 7.67 3gniA1 LEU 47 H 0.01 0.68 -0.08 -0.55 8.37 8.43 3gniA1 LEU 47 HA 0.01 0.01 0.48 -0.75 4.35 4.09 3gniA1 LEU 47 HB2 0.00 0.11 0.12 -0.04 1.64 1.83 3gniA1 LEU 47 HB3 0.00 -0.06 -0.04 -0.04 1.64 1.50 3gniA1 LEU 47 HG 0.00 0.15 0.01 -0.04 1.64 1.76 3gniA1 LEU 47 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.82 3gniA1 LEU 47 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 3gniA1 VAL 48 H 0.01 0.54 -0.10 -0.55 8.24 8.14 3gniA1 VAL 48 HA 0.01 0.01 0.48 -0.75 4.13 3.88 3gniA1 VAL 48 HB 0.01 0.13 0.16 -0.04 2.12 2.38 3gniA1 VAL 48 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 3gniA1 VAL 48 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 3gniA1 ALA 49 H 0.01 0.47 -0.24 -0.55 8.40 8.10 3gniA1 ALA 49 HA 0.02 0.01 0.42 -0.75 4.34 4.04 3gniA1 ALA 49 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 3gniA1 MET 50 H 0.01 0.54 -0.16 -0.55 8.47 8.31 3gniA1 MET 50 HA 0.01 -0.01 0.44 -0.75 4.52 4.20 3gniA1 MET 50 HB2 0.02 0.11 0.17 -0.04 2.15 2.41 3gniA1 MET 50 HB3 0.01 -0.04 -0.06 -0.04 2.03 1.90 3gniA1 MET 50 HG2 -0.01 -0.08 -0.02 -0.04 2.63 2.47 3gniA1 MET 50 HG3 -0.00 0.25 -0.02 -0.04 2.56 2.74 3gniA1 MET 50 HE3 -0.02 -0.01 -0.15 -0.04 2.10 1.88 3gniA1 LYS 51 H 0.04 0.63 -0.01 -0.55 8.42 8.52 3gniA1 LYS 51 HA 0.17 -0.01 0.49 -0.75 4.32 4.21 3gniA1 LYS 51 HB2 0.03 0.13 0.18 -0.04 1.87 2.17 3gniA1 LYS 51 HB3 0.02 0.11 0.09 -0.04 1.79 1.98 3gniA1 LYS 51 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 3gniA1 LYS 51 HG3 -0.04 -0.03 0.05 -0.04 1.46 1.40 3gniA1 LYS 51 HD2 -0.10 0.04 -0.09 -0.04 1.69 1.50 3gniA1 LYS 51 HD3 -0.21 -0.02 -0.04 -0.04 1.68 1.37 3gniA1 LYS 51 HE2 -0.05 -0.05 -0.01 -0.04 2.99 2.84 3gniA1 LYS 51 HE3 -0.02 0.07 0.03 -0.04 2.99 3.02 3gniA1 GLU 52 H 0.05 0.47 -0.32 -0.55 8.60 8.24 3gniA1 GLU 52 HA 0.08 0.21 0.41 -0.75 4.29 4.24 3gniA1 GLU 52 HB2 0.03 0.09 0.11 -0.04 2.09 2.28 3gniA1 GLU 52 HB3 0.04 -0.09 -0.04 -0.04 1.99 1.85 3gniA1 GLU 52 HG2 0.03 0.07 0.00 -0.04 2.34 2.40 3gniA1 GLU 52 HG3 0.02 0.15 0.04 -0.04 2.34 2.51 3gniA1 ILE 53 H 0.04 0.40 -0.19 -0.55 8.25 7.94 3gniA1 ILE 53 HA 0.02 -0.00 0.59 -0.75 4.18 4.03 3gniA1 ILE 53 HB 0.01 0.17 0.17 -0.04 1.89 2.20 3gniA1 ILE 53 HG12 0.02 -0.10 0.05 -0.04 1.49 1.41 3gniA1 ILE 53 HG13 0.03 0.11 0.06 -0.04 1.21 1.36 3gniA1 ILE 53 HG23 -0.01 -0.04 -0.18 -0.04 0.93 0.65 3gniA1 ILE 53 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 3gniA1 LEU 54 H 0.06 0.38 -0.24 -0.55 8.37 8.02 3gniA1 LEU 54 HA -0.08 0.03 0.48 -0.75 4.35 4.03 3gniA1 LEU 54 HB2 0.05 0.07 0.13 -0.04 1.64 1.85 3gniA1 LEU 54 HB3 -0.22 -0.02 -0.01 -0.04 1.64 1.36 3gniA1 LEU 54 HG -0.02 0.06 -0.01 -0.04 1.64 1.64 3gniA1 LEU 54 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 3gniA1 LEU 54 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.68 3gniA1 TYR 55 H 0.22 0.63 0.13 -0.55 8.29 8.72 3gniA1 TYR 55 HA -0.00 0.14 0.84 -0.75 4.56 4.79 3gniA1 TYR 55 HB2 0.00 0.11 0.05 -0.04 3.06 3.18 3gniA1 TYR 55 HB3 0.00 -0.04 0.02 -0.04 2.98 2.92 3gniA1 TYR 55 HD2 0.00 0.08 0.03 -0.04 7.15 7.22 3gniA1 TYR 55 HE2 0.01 -0.02 -0.16 -0.04 6.85 6.64 3gniA1 GLY 56 H 0.08 0.14 -0.29 -0.55 8.43 7.81 3gniA1 GLY 56 HA2 0.04 0.07 0.24 -0.51 4.01 3.85 3gniA1 GLY 56 HA3 0.04 0.11 0.59 -0.51 4.01 4.25 3gniA1 THR 57 H 0.03 0.83 0.34 -0.55 8.28 8.93 3gniA1 THR 57 HA 0.03 0.22 0.79 -0.75 4.39 4.68 3gniA1 THR 57 HB 0.01 -0.13 0.22 -0.04 4.32 4.38 3gniA1 THR 57 HG23 0.02 0.03 -0.18 -0.04 1.22 1.05 3gniA1 ASN 58 H 0.01 0.13 0.14 -0.55 8.53 8.27 3gniA1 ASN 58 HA 0.01 0.18 0.58 -0.75 4.76 4.78 3gniA1 ASN 58 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 3gniA1 ASN 58 HB3 0.01 -0.01 0.01 -0.04 2.79 2.75 3gniA1 ASN 58 HD21 0.00 0.00 0.02 -0.04 7.03 7.02 3gniA1 ASN 58 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 3gniA1 GLU 59 H 0.01 -0.12 -0.22 -0.55 8.60 7.72 3gniA1 GLU 59 HA 0.00 0.24 0.82 -0.75 4.29 4.60 3gniA1 GLU 59 HB2 0.00 -0.04 0.04 -0.04 2.09 2.05 3gniA1 GLU 59 HB3 0.00 0.03 0.00 -0.04 1.99 1.98 3gniA1 GLU 59 HG2 0.00 -0.11 -0.11 -0.04 2.34 2.09 3gniA1 GLU 59 HG3 0.00 0.01 -0.03 -0.04 2.34 2.29 3gniA1 LYS 60 H 0.01 -0.07 0.01 -0.55 8.42 7.81 3gniA1 LYS 60 HA 0.00 0.19 0.89 -0.75 4.32 4.65 3gniA1 LYS 60 HB2 0.01 -0.09 0.06 -0.04 1.87 1.80 3gniA1 LYS 60 HB3 0.00 0.16 -0.02 -0.04 1.79 1.89 3gniA1 LYS 60 HG2 -0.00 -0.07 -0.25 -0.04 1.46 1.10 3gniA1 LYS 60 HG3 -0.00 -0.01 -0.04 -0.04 1.46 1.36 3gniA1 LYS 60 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 3gniA1 LYS 60 HD3 -0.00 0.08 0.02 -0.04 1.68 1.73 3gniA1 LYS 60 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 3gniA1 LYS 60 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.89 3gniA1 GLU 61 H 0.00 0.10 0.14 -0.55 8.60 8.29 3gniA1 GLU 61 HA 0.02 0.31 0.86 -0.75 4.29 4.72 3gniA1 GLU 61 HB2 0.00 0.09 0.12 -0.04 2.09 2.26 3gniA1 GLU 61 HB3 0.01 -0.03 0.06 -0.04 1.99 1.98 3gniA1 GLU 61 HG2 -0.00 -0.07 0.02 -0.04 2.34 2.25 3gniA1 GLU 61 HG3 -0.00 -0.02 -0.28 -0.04 2.34 1.99 3gniA1 PRO 62 HA -0.00 0.01 0.41 -0.51 4.44 4.35 3gniA1 PRO 62 HB2 -0.04 -0.08 -0.09 -0.04 2.28 2.04 3gniA1 PRO 62 HB3 -0.03 0.11 -0.27 -0.04 2.02 1.79 3gniA1 PRO 62 HG2 -0.04 -0.09 0.05 -0.04 2.03 1.91 3gniA1 PRO 62 HG3 -0.06 0.25 -0.03 -0.04 2.03 2.15 3gniA1 PRO 62 HD2 -0.00 0.02 0.15 -0.04 3.68 3.81 3gniA1 PRO 62 HD3 0.02 0.42 -0.30 -0.04 3.65 3.74 3gniA1 GLN 63 H -0.01 0.16 0.23 -0.55 8.47 8.30 3gniA1 GLN 63 HA -0.01 0.20 0.92 -0.75 4.36 4.72 3gniA1 GLN 63 HB2 -0.01 -0.14 0.06 -0.04 2.15 2.02 3gniA1 GLN 63 HB3 -0.01 0.13 0.09 -0.04 2.02 2.18 3gniA1 GLN 63 HG2 -0.01 0.12 0.19 -0.04 2.40 2.66 3gniA1 GLN 63 HG3 -0.01 -0.18 0.16 -0.04 2.39 2.33 3gniA1 GLN 63 HE21 -0.03 0.01 0.02 -0.04 6.97 6.93 3gniA1 GLN 63 HE22 -0.01 0.03 0.04 -0.04 7.69 7.71 3gniA1 THR 64 H -0.02 0.23 0.18 -0.55 8.28 8.12 3gniA1 THR 64 HA -0.03 0.13 0.12 -0.75 4.39 3.85 3gniA1 THR 64 HB -0.02 0.04 0.06 -0.04 4.32 4.36 3gniA1 THR 64 HG23 -0.02 0.04 0.10 -0.04 1.22 1.30 3gniA1 GLU 65 H -0.01 0.11 -0.09 -0.55 8.60 8.06 3gniA1 GLU 65 HA -0.01 0.10 0.50 -0.75 4.29 4.11 3gniA1 GLU 65 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 3gniA1 GLU 65 HB3 -0.01 0.04 -0.02 -0.04 1.99 1.96 3gniA1 GLU 65 HG2 -0.01 0.03 0.05 -0.04 2.34 2.37 3gniA1 GLU 65 HG3 -0.01 0.00 0.06 -0.04 2.34 2.35 3gniA1 ALA 66 H -0.01 0.18 -0.05 -0.55 8.40 7.98 3gniA1 ALA 66 HA -0.01 -0.01 0.48 -0.75 4.34 4.04 3gniA1 ALA 66 HB3 0.00 0.06 0.15 -0.04 1.41 1.58 3gniA1 VAL 67 H -0.03 0.39 -0.21 -0.55 8.24 7.84 3gniA1 VAL 67 HA -0.06 0.05 0.34 -0.75 4.13 3.71 3gniA1 VAL 67 HB -0.05 0.04 0.04 -0.04 2.12 2.11 3gniA1 VAL 67 HG13 -0.08 -0.00 -0.10 -0.04 0.97 0.75 3gniA1 VAL 67 HG23 -0.05 0.06 -0.09 -0.04 0.95 0.83 3gniA1 ALA 68 H -0.04 0.58 -0.09 -0.55 8.40 8.30 3gniA1 ALA 68 HA -0.06 0.03 0.43 -0.75 4.34 3.99 3gniA1 ALA 68 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 3gniA1 GLN 69 H -0.04 0.59 -0.05 -0.55 8.47 8.42 3gniA1 GLN 69 HA -0.04 0.03 0.55 -0.75 4.36 4.15 3gniA1 GLN 69 HB2 -0.03 0.14 0.21 -0.04 2.15 2.43 3gniA1 GLN 69 HB3 -0.03 -0.13 0.02 -0.04 2.02 1.84 3gniA1 GLN 69 HG2 -0.02 -0.03 0.06 -0.04 2.40 2.38 3gniA1 GLN 69 HG3 -0.02 0.11 0.09 -0.04 2.39 2.53 3gniA1 GLN 69 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 3gniA1 GLN 69 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 3gniA1 LEU 70 H -0.07 0.52 -0.19 -0.55 8.37 8.09 3gniA1 LEU 70 HA -0.08 -0.05 0.35 -0.75 4.35 3.81 3gniA1 LEU 70 HB2 -0.05 0.02 0.14 -0.04 1.64 1.71 3gniA1 LEU 70 HB3 -0.09 0.17 0.19 -0.04 1.64 1.87 3gniA1 LEU 70 HG -0.11 0.00 -0.19 -0.04 1.64 1.31 3gniA1 LEU 70 HD13 -0.06 -0.04 0.02 -0.04 0.93 0.81 3gniA1 LEU 70 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.80 3gniA1 ALA 71 H -0.16 0.70 0.02 -0.55 8.40 8.40 3gniA1 ALA 71 HA -0.47 -0.00 0.38 -0.75 4.34 3.50 3gniA1 ALA 71 HB3 -0.31 0.02 0.09 -0.04 1.41 1.16 3gniA1 GLN 72 H -0.17 0.49 -0.22 -0.55 8.47 8.02 3gniA1 GLN 72 HA -0.03 0.00 0.40 -0.75 4.36 3.97 3gniA1 GLN 72 HB2 -0.03 0.08 0.16 -0.04 2.15 2.32 3gniA1 GLN 72 HB3 -0.06 0.10 0.19 -0.04 2.02 2.21 3gniA1 GLN 72 HG2 -0.01 -0.02 -0.00 -0.04 2.40 2.33 3gniA1 GLN 72 HG3 -0.01 -0.03 -0.18 -0.04 2.39 2.13 3gniA1 GLN 72 HE21 0.03 0.00 -0.00 -0.04 6.97 6.95 3gniA1 GLN 72 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.65 3gniA1 GLU 73 H -0.12 0.61 -0.12 -0.55 8.60 8.43 3gniA1 GLU 73 HA -0.05 -0.01 0.39 -0.75 4.29 3.86 3gniA1 GLU 73 HB2 -0.09 0.14 0.14 -0.04 2.09 2.25 3gniA1 GLU 73 HB3 -0.06 -0.07 -0.02 -0.04 1.99 1.80 3gniA1 GLU 73 HG2 -0.05 0.16 0.07 -0.04 2.34 2.47 3gniA1 GLU 73 HG3 -0.04 -0.17 -0.14 -0.04 2.34 1.94 3gniA1 LEU 74 H -0.22 0.77 -0.09 -0.55 8.37 8.28 3gniA1 LEU 74 HA -0.11 -0.07 0.44 -0.75 4.35 3.85 3gniA1 LEU 74 HB2 -0.38 0.19 0.17 -0.04 1.64 1.58 3gniA1 LEU 74 HB3 -0.27 -0.09 -0.03 -0.04 1.64 1.22 3gniA1 LEU 74 HG -0.13 0.05 -0.01 -0.04 1.64 1.51 3gniA1 LEU 74 HD13 -0.13 -0.00 -0.11 -0.04 0.93 0.64 3gniA1 LEU 74 HD23 -0.05 -0.03 -0.06 -0.04 0.89 0.70 3gniA1 TYR 75 H -0.36 0.61 -0.14 -0.55 8.29 7.85 3gniA1 TYR 75 HA -0.58 -0.04 0.43 -0.75 4.56 3.62 3gniA1 TYR 75 HB2 -0.14 0.12 0.13 -0.04 3.06 3.13 3gniA1 TYR 75 HB3 -0.23 -0.04 0.02 -0.04 2.98 2.69 3gniA1 TYR 75 HD2 -0.47 -0.05 -0.06 -0.04 7.15 6.53 3gniA1 TYR 75 HE2 -0.19 -0.03 -0.11 -0.04 6.85 6.47 3gniA1 ASN 76 H 0.01 0.52 -0.05 -0.55 8.53 8.47 3gniA1 ASN 76 HA 0.07 0.06 0.44 -0.75 4.76 4.58 3gniA1 ASN 76 HB2 0.01 0.05 0.12 -0.04 2.88 3.02 3gniA1 ASN 76 HB3 0.02 -0.04 0.04 -0.04 2.79 2.78 3gniA1 ASN 76 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.95 3gniA1 ASN 76 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.65 3gniA1 SER 77 H 0.00 0.33 -0.27 -0.55 8.46 7.97 3gniA1 SER 77 HA 0.03 0.15 0.55 -0.75 4.49 4.46 3gniA1 SER 77 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 3gniA1 SER 77 HB3 -0.00 0.00 0.03 -0.04 3.93 3.92 3gniA1 GLY 78 H 0.07 0.32 -0.20 -0.55 8.43 8.07 3gniA1 GLY 78 HA2 0.22 0.05 0.32 -0.51 4.01 4.08 3gniA1 GLY 78 HA3 0.11 0.14 0.48 -0.51 4.01 4.24 3gniA1 LEU 79 H 0.03 0.29 -0.08 -0.55 8.37 8.06 3gniA1 LEU 79 HA 0.05 0.09 0.31 -0.75 4.35 4.04 3gniA1 LEU 79 HB2 0.01 0.05 0.01 -0.04 1.64 1.67 3gniA1 LEU 79 HB3 -0.00 0.02 0.00 -0.04 1.64 1.62 3gniA1 LEU 79 HG 0.01 -0.03 -0.08 -0.04 1.64 1.51 3gniA1 LEU 79 HD13 0.02 0.00 -0.11 -0.04 0.93 0.80 3gniA1 LEU 79 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 3gniA1 LEU 80 H 0.05 0.22 -0.11 -0.55 8.37 7.98 3gniA1 LEU 80 HA 0.15 0.09 0.44 -0.75 4.35 4.28 3gniA1 LEU 80 HB2 0.07 0.01 -0.00 -0.04 1.64 1.68 3gniA1 LEU 80 HB3 0.25 0.06 -0.17 -0.04 1.64 1.73 3gniA1 LEU 80 HG -0.17 0.04 -0.03 -0.04 1.64 1.44 3gniA1 LEU 80 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.79 3gniA1 LEU 80 HD23 -0.17 0.01 -0.10 -0.04 0.89 0.59 3gniA1 SER 81 H 0.17 0.19 -0.44 -0.55 8.46 7.84 3gniA1 SER 81 HA 0.14 0.09 0.63 -0.75 4.49 4.59 3gniA1 SER 81 HB2 0.15 -0.02 0.05 -0.04 3.95 4.09 3gniA1 SER 81 HB3 0.11 0.25 0.14 -0.04 3.93 4.40 3gniA1 THR 82 H 0.08 0.41 0.04 -0.55 8.28 8.26 3gniA1 THR 82 HA 0.04 0.05 0.31 -0.75 4.39 4.03 3gniA1 THR 82 HB 0.04 -0.01 0.09 -0.04 4.32 4.40 3gniA1 THR 82 HG23 0.02 0.00 -0.13 -0.04 1.22 1.08 3gniA1 LEU 83 H 0.06 0.62 -0.20 -0.55 8.37 8.30 3gniA1 LEU 83 HA 0.02 0.05 0.31 -0.75 4.35 3.98 3gniA1 LEU 83 HB2 0.08 0.06 0.02 -0.04 1.64 1.76 3gniA1 LEU 83 HB3 0.03 -0.04 -0.07 -0.04 1.64 1.52 3gniA1 LEU 83 HG 0.04 0.11 -0.00 -0.04 1.64 1.75 3gniA1 LEU 83 HD13 0.04 -0.02 -0.11 -0.04 0.93 0.79 3gniA1 LEU 83 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 3gniA1 VAL 84 H 0.05 0.26 -0.36 -0.55 8.24 7.64 3gniA1 VAL 84 HA -0.08 0.05 0.54 -0.75 4.13 3.89 3gniA1 VAL 84 HB 0.02 0.10 0.15 -0.04 2.12 2.35 3gniA1 VAL 84 HG13 -0.08 0.01 -0.13 -0.04 0.97 0.72 3gniA1 VAL 84 HG23 -0.16 0.01 0.01 -0.04 0.95 0.77 3gniA1 ALA 85 H 0.02 0.60 -0.11 -0.55 8.40 8.37 3gniA1 ALA 85 HA 0.00 0.02 0.32 -0.75 4.34 3.93 3gniA1 ALA 85 HB3 0.02 -0.00 0.04 -0.04 1.41 1.43 3gniA1 ASP 86 H 0.00 0.33 -0.46 -0.55 8.40 7.73 3gniA1 ASP 86 HA -0.00 0.14 0.61 -0.75 4.63 4.63 3gniA1 ASP 86 HB2 0.01 0.11 -0.00 -0.04 2.71 2.79 3gniA1 ASP 86 HB3 0.00 -0.08 0.05 -0.04 2.70 2.64 3gniA1 LEU 87 H -0.03 0.35 -0.47 -0.55 8.37 7.68 3gniA1 LEU 87 HA -0.03 0.01 0.33 -0.75 4.35 3.90 3gniA1 LEU 87 HB2 -0.06 0.16 0.22 -0.04 1.64 1.92 3gniA1 LEU 87 HB3 -0.06 -0.02 0.04 -0.04 1.64 1.56 3gniA1 LEU 87 HG -0.08 -0.04 -0.11 -0.04 1.64 1.37 3gniA1 LEU 87 HD13 -0.08 -0.01 0.05 -0.04 0.93 0.85 3gniA1 LEU 87 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.68 3gniA1 GLN 88 H -0.03 0.15 -0.40 -0.55 8.47 7.65 3gniA1 GLN 88 HA -0.02 0.02 0.35 -0.75 4.36 3.96 3gniA1 GLN 88 HB2 -0.02 -0.07 0.03 -0.04 2.15 2.05 3gniA1 GLN 88 HB3 -0.02 0.04 0.01 -0.04 2.02 2.01 3gniA1 GLN 88 HG2 -0.00 0.09 -0.48 -0.04 2.40 1.97 3gniA1 GLN 88 HG3 -0.00 -0.06 -0.04 -0.04 2.39 2.24 3gniA1 GLN 88 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.89 3gniA1 GLN 88 HE22 0.00 -0.00 -0.07 -0.04 7.69 7.58 3gniA1 LEU 89 H -0.01 0.74 -0.29 -0.55 8.37 8.26 3gniA1 LEU 89 HA 0.00 0.08 0.46 -0.75 4.35 4.13 3gniA1 LEU 89 HB2 -0.00 0.06 -0.01 -0.04 1.64 1.64 3gniA1 LEU 89 HB3 0.00 -0.03 0.06 -0.04 1.64 1.64 3gniA1 LEU 89 HG -0.00 -0.07 -0.02 -0.04 1.64 1.51 3gniA1 LEU 89 HD13 0.00 0.01 -0.16 -0.04 0.93 0.74 3gniA1 LEU 89 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 3gniA1 ILE 90 H -0.01 0.40 -0.36 -0.55 8.25 7.73 3gniA1 ILE 90 HA 0.00 0.03 0.57 -0.75 4.18 4.03 3gniA1 ILE 90 HB -0.02 0.20 0.04 -0.04 1.89 2.06 3gniA1 ILE 90 HG12 -0.00 -0.06 -0.12 -0.04 1.49 1.26 3gniA1 ILE 90 HG13 -0.01 0.04 -0.23 -0.04 1.21 0.97 3gniA1 ILE 90 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 3gniA1 ILE 90 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 3gniA1 ASP 91 H 0.01 0.06 0.15 -0.55 8.40 8.07 3gniA1 ASP 91 HA 0.05 0.19 0.49 -0.75 4.63 4.61 3gniA1 ASP 91 HB2 0.07 -0.05 0.17 -0.04 2.71 2.85 3gniA1 ASP 91 HB3 0.03 0.14 0.14 -0.04 2.70 2.97 3gniA1 PHE 92 H 0.19 0.17 0.17 -0.55 8.34 8.32 3gniA1 PHE 92 HA -0.01 0.18 0.40 -0.75 4.62 4.43 3gniA1 PHE 92 HB2 -0.01 0.06 0.17 -0.04 3.15 3.34 3gniA1 PHE 92 HB3 -0.01 -0.06 0.15 -0.04 3.06 3.10 3gniA1 PHE 92 HD2 -0.01 0.00 -0.07 -0.04 7.28 7.16 3gniA1 PHE 92 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 3gniA1 PHE 92 HZ -0.01 0.01 -0.01 -0.04 7.32 7.26 3gniA1 GLU 93 H 0.16 0.08 -0.12 -0.55 8.60 8.17 3gniA1 GLU 93 HA -0.03 0.14 0.46 -0.75 4.29 4.11 3gniA1 GLU 93 HB2 0.07 -0.01 0.04 -0.04 2.09 2.15 3gniA1 GLU 93 HB3 0.05 0.06 0.03 -0.04 1.99 2.08 3gniA1 GLU 93 HG2 0.27 -0.08 0.02 -0.04 2.34 2.51 3gniA1 GLU 93 HG3 0.11 0.06 0.01 -0.04 2.34 2.47 3gniA1 GLY 94 H 0.01 0.06 -0.23 -0.55 8.43 7.73 3gniA1 GLY 94 HA2 -0.02 0.07 0.51 -0.51 4.01 4.07 3gniA1 GLY 94 HA3 -0.01 0.05 0.24 -0.51 4.01 3.78 3gniA1 LYS 95 H -0.09 0.55 -0.27 -0.55 8.42 8.06 3gniA1 LYS 95 HA -0.08 0.06 0.44 -0.75 4.32 3.99 3gniA1 LYS 95 HB2 -0.22 0.17 0.10 -0.04 1.87 1.89 3gniA1 LYS 95 HB3 -0.16 -0.08 -0.04 -0.04 1.79 1.46 3gniA1 LYS 95 HG2 -0.08 0.01 0.02 -0.04 1.46 1.38 3gniA1 LYS 95 HG3 -0.06 0.11 -0.14 -0.04 1.46 1.33 3gniA1 LYS 95 HD2 -0.12 -0.07 -0.02 -0.04 1.69 1.44 3gniA1 LYS 95 HD3 -0.10 -0.08 -0.00 -0.04 1.68 1.45 3gniA1 LYS 95 HE2 -0.03 -0.13 -0.20 -0.04 2.99 2.58 3gniA1 LYS 95 HE3 -0.04 0.21 -0.03 -0.04 2.99 3.09 3gniA1 LYS 96 H -0.19 0.27 -0.25 -0.55 8.42 7.70 3gniA1 LYS 96 HA -0.13 0.04 0.54 -0.75 4.32 4.02 3gniA1 LYS 96 HB2 -0.13 0.13 0.13 -0.04 1.87 1.95 3gniA1 LYS 96 HB3 -0.10 -0.01 -0.03 -0.04 1.79 1.61 3gniA1 LYS 96 HG2 -0.18 -0.02 0.02 -0.04 1.46 1.23 3gniA1 LYS 96 HG3 -0.39 0.04 0.04 -0.04 1.46 1.11 3gniA1 LYS 96 HD2 -0.30 -0.02 -0.02 -0.04 1.69 1.31 3gniA1 LYS 96 HD3 -0.26 -0.01 -0.01 -0.04 1.68 1.36 3gniA1 LYS 96 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 3gniA1 LYS 96 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 3gniA1 ASP 97 H -0.06 0.43 -0.15 -0.55 8.40 8.07 3gniA1 ASP 97 HA -0.04 0.03 0.59 -0.75 4.63 4.45 3gniA1 ASP 97 HB2 -0.02 0.05 0.17 -0.04 2.71 2.87 3gniA1 ASP 97 HB3 -0.00 -0.02 -0.07 -0.04 2.70 2.57 3gniA1 VAL 98 H -0.03 0.61 -0.17 -0.55 8.24 8.10 3gniA1 VAL 98 HA 0.04 -0.02 0.40 -0.75 4.13 3.79 3gniA1 VAL 98 HB -0.04 0.15 0.13 -0.04 2.12 2.31 3gniA1 VAL 98 HG13 -0.00 -0.00 -0.22 -0.04 0.97 0.70 3gniA1 VAL 98 HG23 -0.00 0.05 -0.02 -0.04 0.95 0.94 3gniA1 ALA 99 H -0.05 0.43 -0.18 -0.55 8.40 8.06 3gniA1 ALA 99 HA -0.02 -0.00 0.38 -0.75 4.34 3.95 3gniA1 ALA 99 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47 3gniA1 GLN 100 H 0.00 0.47 -0.24 -0.55 8.47 8.16 3gniA1 GLN 100 HA 0.10 0.03 0.38 -0.75 4.36 4.11 3gniA1 GLN 100 HB2 -0.05 0.06 0.17 -0.04 2.15 2.28 3gniA1 GLN 100 HB3 -0.16 -0.01 -0.02 -0.04 2.02 1.78 3gniA1 GLN 100 HG2 -0.20 -0.01 -0.00 -0.04 2.40 2.14 3gniA1 GLN 100 HG3 -0.05 -0.04 -0.00 -0.04 2.39 2.25 3gniA1 GLN 100 HE21 -0.09 -0.06 -0.08 -0.04 6.97 6.70 3gniA1 GLN 100 HE22 -0.08 -0.02 -0.04 -0.04 7.69 7.50 3gniA1 ILE 101 H 0.10 0.66 -0.04 -0.55 8.25 8.42 3gniA1 ILE 101 HA 0.15 0.01 0.45 -0.75 4.18 4.04 3gniA1 ILE 101 HB 0.09 0.13 0.15 -0.04 1.89 2.22 3gniA1 ILE 101 HG12 0.07 -0.07 -0.12 -0.04 1.49 1.32 3gniA1 ILE 101 HG13 0.08 0.05 0.08 -0.04 1.21 1.39 3gniA1 ILE 101 HG23 0.02 -0.03 -0.17 -0.04 0.93 0.72 3gniA1 ILE 101 HD13 0.03 0.02 -0.08 -0.04 0.88 0.81 3gniA1 PHE 102 H 0.23 0.69 -0.15 -0.55 8.34 8.56 3gniA1 PHE 102 HA 0.01 -0.05 0.34 -0.75 4.62 4.17 3gniA1 PHE 102 HB2 0.01 0.11 0.06 -0.04 3.15 3.29 3gniA1 PHE 102 HB3 0.02 0.11 0.12 -0.04 3.06 3.26 3gniA1 PHE 102 HD2 0.02 0.02 -0.14 -0.04 7.28 7.14 3gniA1 PHE 102 HE2 0.03 0.05 -0.06 -0.04 7.38 7.36 3gniA1 PHE 102 HZ 0.03 -0.03 -0.08 -0.04 7.32 7.19 3gniA1 ASN 103 H 0.24 0.65 -0.06 -0.55 8.53 8.82 3gniA1 ASN 103 HA 0.18 0.00 0.38 -0.75 4.76 4.57 3gniA1 ASN 103 HB2 0.17 0.11 0.13 -0.04 2.88 3.25 3gniA1 ASN 103 HB3 0.13 -0.03 -0.03 -0.04 2.79 2.81 3gniA1 ASN 103 HD21 0.06 -0.02 -0.15 -0.04 7.03 6.89 3gniA1 ASN 103 HD22 0.09 -0.02 -0.07 -0.04 7.74 7.69 3gniA1 ASN 104 H 0.11 0.45 -0.30 -0.55 8.53 8.24 3gniA1 ASN 104 HA -0.05 0.06 0.44 -0.75 4.76 4.46 3gniA1 ASN 104 HB2 -0.20 0.04 0.05 -0.04 2.88 2.73 3gniA1 ASN 104 HB3 -0.05 0.05 0.12 -0.04 2.79 2.86 3gniA1 ASN 104 HD21 -0.43 0.09 -0.04 -0.04 7.03 6.60 3gniA1 ASN 104 HD22 -0.79 -0.02 -0.05 -0.04 7.74 6.83 3gniA1 ILE 105 H -0.06 0.56 -0.03 -0.55 8.25 8.17 3gniA1 ILE 105 HA -0.10 -0.00 0.51 -0.75 4.18 3.83 3gniA1 ILE 105 HB -0.20 0.14 0.16 -0.04 1.89 1.95 3gniA1 ILE 105 HG12 -0.09 0.23 0.10 -0.04 1.49 1.68 3gniA1 ILE 105 HG13 -0.15 -0.08 -0.04 -0.04 1.21 0.89 3gniA1 ILE 105 HG23 -0.14 -0.04 -0.12 -0.04 0.93 0.59 3gniA1 ILE 105 HD13 -0.19 -0.03 -0.01 -0.04 0.88 0.60 3gniA1 LEU 106 H -0.12 0.58 -0.19 -0.55 8.37 8.09 3gniA1 LEU 106 HA -0.14 -0.13 0.32 -0.75 4.35 3.64 3gniA1 LEU 106 HB2 -0.19 0.15 0.09 -0.04 1.64 1.64 3gniA1 LEU 106 HB3 0.02 0.17 0.05 -0.04 1.64 1.84 3gniA1 LEU 106 HG 0.03 0.07 -0.13 -0.04 1.64 1.56 3gniA1 LEU 106 HD13 -0.17 -0.05 -0.05 -0.04 0.93 0.63 3gniA1 LEU 106 HD23 0.19 -0.03 -0.17 -0.04 0.89 0.84 3gniA1 ARG 107 H -0.00 0.34 -0.36 -0.55 8.46 7.88 3gniA1 ARG 107 HA 0.11 0.05 0.52 -0.75 4.34 4.27 3gniA1 ARG 107 HB2 0.00 0.11 0.08 -0.04 1.90 2.05 3gniA1 ARG 107 HB3 0.03 -0.08 0.09 -0.04 1.80 1.80 3gniA1 ARG 107 HG2 0.10 -0.04 0.01 -0.04 1.67 1.70 3gniA1 ARG 107 HG3 0.07 0.23 0.06 -0.04 1.67 1.99 3gniA1 ARG 107 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 3gniA1 ARG 107 HD3 0.03 -0.04 0.01 -0.04 3.22 3.19 3gniA1 ARG 108 H -0.03 0.38 -0.56 -0.55 8.46 7.69 3gniA1 ARG 108 HA -0.02 -0.02 0.36 -0.75 4.34 3.91 3gniA1 ARG 108 HB2 -0.04 0.06 0.21 -0.04 1.90 2.08 3gniA1 ARG 108 HB3 -0.00 -0.02 0.14 -0.04 1.80 1.88 3gniA1 ARG 108 HG2 -0.00 -0.07 -0.17 -0.04 1.67 1.39 3gniA1 ARG 108 HG3 -0.03 -0.00 0.01 -0.04 1.67 1.61 3gniA1 ARG 108 HD2 -0.07 0.01 -0.02 -0.04 3.22 3.09 3gniA1 ARG 108 HD3 -0.01 0.00 0.00 -0.04 3.22 3.17 3gniA1 GLN 109 H -0.01 0.14 0.12 -0.55 8.47 8.18 3gniA1 GLN 109 HA 0.00 0.20 0.95 -0.75 4.36 4.77 3gniA1 GLN 109 HB2 0.02 0.17 -0.20 -0.04 2.15 2.10 3gniA1 GLN 109 HB3 0.01 -0.10 0.16 -0.04 2.02 2.05 3gniA1 GLN 109 HG2 0.01 0.11 -0.23 -0.04 2.40 2.24 3gniA1 GLN 109 HG3 0.02 0.11 -0.16 -0.04 2.39 2.32 3gniA1 GLN 109 HE21 0.01 -0.09 0.01 -0.04 6.97 6.86 3gniA1 GLN 109 HE22 0.01 0.08 0.02 -0.04 7.69 7.75 3gniA1 ILE 110 H -0.00 0.22 0.02 -0.55 8.25 7.94 3gniA1 ILE 110 HA -0.00 0.10 0.87 -0.75 4.18 4.40 3gniA1 ILE 110 HB -0.00 -0.04 0.14 -0.04 1.89 1.95 3gniA1 ILE 110 HG12 0.00 0.02 -0.03 -0.04 1.49 1.44 3gniA1 ILE 110 HG13 0.01 -0.04 -0.19 -0.04 1.21 0.95 3gniA1 ILE 110 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 3gniA1 ILE 110 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.83 3gniA1 GLY 111 H -0.00 0.19 0.08 -0.55 8.43 8.15 3gniA1 GLY 111 HA2 -0.00 0.05 0.32 -0.51 4.01 3.87 3gniA1 GLY 111 HA3 -0.00 -0.03 0.61 -0.51 4.01 4.08 3gniA1 THR 112 H -0.00 0.07 0.21 -0.55 8.28 8.02 3gniA1 THR 112 HA 0.01 0.17 0.65 -0.75 4.39 4.46 3gniA1 THR 112 HB -0.00 -0.01 0.01 -0.04 4.32 4.28 3gniA1 THR 112 HG23 0.00 0.01 0.06 -0.04 1.22 1.25 3gniA1 ARG 113 H -0.00 0.11 0.00 -0.55 8.46 8.02 3gniA1 ARG 113 HA -0.01 0.03 0.36 -0.75 4.34 3.98 3gniA1 ARG 113 HB2 -0.01 0.24 0.15 -0.04 1.90 2.24 3gniA1 ARG 113 HB3 -0.02 -0.08 0.02 -0.04 1.80 1.68 3gniA1 ARG 113 HG2 -0.01 0.00 0.03 -0.04 1.67 1.64 3gniA1 ARG 113 HG3 -0.01 -0.07 0.09 -0.04 1.67 1.63 3gniA1 ARG 113 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.18 3gniA1 ARG 113 HD3 -0.01 0.01 0.04 -0.04 3.22 3.23 3gniA1 THR 114 H -0.02 0.09 0.06 -0.55 8.28 7.86 3gniA1 THR 114 HA -0.02 0.36 0.93 -0.75 4.39 4.91 3gniA1 THR 114 HB 0.03 0.16 -0.07 -0.04 4.32 4.40 3gniA1 THR 114 HG23 0.01 -0.05 0.13 -0.04 1.22 1.28 3gniA1 PRO 115 HA -0.09 0.01 0.24 -0.51 4.44 4.09 3gniA1 PRO 115 HB2 -0.00 0.07 -0.06 -0.04 2.28 2.25 3gniA1 PRO 115 HB3 -0.08 0.02 0.05 -0.04 2.02 1.97 3gniA1 PRO 115 HG2 0.03 0.05 -0.05 -0.04 2.03 2.02 3gniA1 PRO 115 HG3 -0.01 0.02 -0.01 -0.04 2.03 1.98 3gniA1 PRO 115 HD2 -0.00 0.39 0.00 -0.04 3.68 4.03 3gniA1 PRO 115 HD3 -0.01 0.16 -0.11 -0.04 3.65 3.66 3gniA1 THR 116 H -0.07 0.33 -0.23 -0.55 8.28 7.75 3gniA1 THR 116 HA -0.14 0.06 0.45 -0.75 4.39 4.00 3gniA1 THR 116 HB -0.12 0.16 0.04 -0.04 4.32 4.37 3gniA1 THR 116 HG23 -0.13 -0.01 -0.12 -0.04 1.22 0.92 3gniA1 VAL 117 H -0.15 0.29 -0.04 -0.55 8.24 7.79 3gniA1 VAL 117 HA -0.12 0.06 0.48 -0.75 4.13 3.80 3gniA1 VAL 117 HB -0.11 0.13 0.19 -0.04 2.12 2.29 3gniA1 VAL 117 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.79 3gniA1 VAL 117 HG23 -0.44 0.02 0.11 -0.04 0.95 0.60 3gniA1 GLU 118 H -0.09 0.32 -0.14 -0.55 8.60 8.15 3gniA1 GLU 118 HA -0.06 0.03 0.37 -0.75 4.29 3.88 3gniA1 GLU 118 HB2 -0.10 0.19 0.07 -0.04 2.09 2.21 3gniA1 GLU 118 HB3 -0.07 -0.00 0.00 -0.04 1.99 1.88 3gniA1 GLU 118 HG2 -0.05 0.00 0.01 -0.04 2.34 2.26 3gniA1 GLU 118 HG3 -0.06 0.08 0.01 -0.04 2.34 2.32 3gniA1 TYR 119 H -0.04 0.30 -0.41 -0.55 8.29 7.59 3gniA1 TYR 119 HA -0.15 0.04 0.38 -0.75 4.56 4.08 3gniA1 TYR 119 HB2 -0.47 0.02 0.11 -0.04 3.06 2.68 3gniA1 TYR 119 HB3 -0.28 0.09 0.20 -0.04 2.98 2.95 3gniA1 TYR 119 HD2 -0.10 0.04 -0.08 -0.04 7.15 6.97 3gniA1 TYR 119 HE2 0.04 0.03 -0.03 -0.04 6.85 6.85 3gniA1 ILE 120 H 0.01 0.62 -0.05 -0.55 8.25 8.27 3gniA1 ILE 120 HA -0.13 0.05 0.46 -0.75 4.18 3.80 3gniA1 ILE 120 HB -0.02 0.08 0.11 -0.04 1.89 2.02 3gniA1 ILE 120 HG12 0.14 -0.06 -0.01 -0.04 1.49 1.53 3gniA1 ILE 120 HG13 0.13 0.09 0.04 -0.04 1.21 1.44 3gniA1 ILE 120 HG23 0.00 -0.00 -0.05 -0.04 0.93 0.84 3gniA1 ILE 120 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.78 3gniA1 CYS 121 H -0.08 0.43 -0.41 -0.55 8.50 7.89 3gniA1 CYS 121 HA -0.05 0.02 0.45 -0.75 4.58 4.25 3gniA1 CYS 121 HB2 -0.07 0.18 0.10 -0.04 2.97 3.15 3gniA1 CYS 121 HB3 -0.05 -0.04 0.02 -0.04 2.97 2.86 3gniA1 THR 122 H -0.17 0.34 -0.31 -0.55 8.28 7.60 3gniA1 THR 122 HA -0.08 0.10 0.75 -0.75 4.39 4.40 3gniA1 THR 122 HB -0.11 -0.06 0.14 -0.04 4.32 4.26 3gniA1 THR 122 HG23 -0.09 0.06 0.03 -0.04 1.22 1.18 3gniA1 GLN 123 H -0.20 0.24 -0.59 -0.55 8.47 7.38 3gniA1 GLN 123 HA -0.10 0.12 0.87 -0.75 4.36 4.50 3gniA1 GLN 123 HB2 -0.57 0.11 -0.10 -0.04 2.15 1.55 3gniA1 GLN 123 HB3 -0.26 -0.06 0.19 -0.04 2.02 1.85 3gniA1 GLN 123 HG2 -0.08 -0.06 0.01 -0.04 2.40 2.23 3gniA1 GLN 123 HG3 -0.04 -0.13 0.03 -0.04 2.39 2.21 3gniA1 GLN 123 HE21 -0.02 0.04 0.03 -0.04 6.97 6.98 3gniA1 GLN 123 HE22 -0.00 -0.10 0.01 -0.04 7.69 7.56 3gniA1 GLN 124 H -0.01 0.22 -0.08 -0.55 8.47 8.06 3gniA1 GLN 124 HA -0.05 0.20 0.29 -0.75 4.36 4.05 3gniA1 GLN 124 HB2 0.13 -0.01 0.05 -0.04 2.15 2.27 3gniA1 GLN 124 HB3 0.06 -0.05 0.06 -0.04 2.02 2.06 3gniA1 GLN 124 HG2 -0.02 0.02 0.05 -0.04 2.40 2.42 3gniA1 GLN 124 HG3 -0.01 0.09 -0.06 -0.04 2.39 2.37 3gniA1 GLN 124 HE21 0.02 -0.06 0.04 -0.04 6.97 6.93 3gniA1 GLN 124 HE22 -0.01 0.25 0.14 -0.04 7.69 8.03 3gniA1 ASN 125 H 0.08 0.15 -0.17 -0.55 8.53 8.05 3gniA1 ASN 125 HA 0.36 0.03 0.44 -0.75 4.76 4.83 3gniA1 ASN 125 HB2 0.12 0.03 0.07 -0.04 2.88 3.07 3gniA1 ASN 125 HB3 0.08 0.05 -0.03 -0.04 2.79 2.86 3gniA1 ASN 125 HD21 0.07 0.03 -0.04 -0.04 7.03 7.05 3gniA1 ASN 125 HD22 0.06 0.03 -0.07 -0.04 7.74 7.72 3gniA1 ILE 126 H 0.03 0.37 -0.32 -0.55 8.25 7.77 3gniA1 ILE 126 HA 0.04 0.04 0.46 -0.75 4.18 3.96 3gniA1 ILE 126 HB 0.06 0.15 0.14 -0.04 1.89 2.20 3gniA1 ILE 126 HG12 0.14 0.01 0.05 -0.04 1.49 1.65 3gniA1 ILE 126 HG13 0.07 -0.07 0.05 -0.04 1.21 1.22 3gniA1 ILE 126 HG23 0.19 -0.00 -0.16 -0.04 0.93 0.92 3gniA1 ILE 126 HD13 0.19 0.02 -0.06 -0.04 0.88 0.98 3gniA1 LEU 127 H -0.12 0.32 -0.13 -0.55 8.37 7.90 3gniA1 LEU 127 HA -0.10 0.03 0.38 -0.75 4.35 3.90 3gniA1 LEU 127 HB2 -0.75 0.13 0.10 -0.04 1.64 1.09 3gniA1 LEU 127 HB3 -0.34 -0.02 -0.01 -0.04 1.64 1.23 3gniA1 LEU 127 HG -0.13 0.01 0.09 -0.04 1.64 1.57 3gniA1 LEU 127 HD13 -0.16 0.02 0.02 -0.04 0.93 0.76 3gniA1 LEU 127 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 3gniA1 PHE 128 H -0.20 0.23 -0.22 -0.55 8.34 7.60 3gniA1 PHE 128 HA 0.04 0.04 0.47 -0.75 4.62 4.41 3gniA1 PHE 128 HB2 0.04 0.05 0.11 -0.04 3.15 3.30 3gniA1 PHE 128 HB3 0.05 -0.02 0.05 -0.04 3.06 3.10 3gniA1 PHE 128 HD2 0.06 -0.04 -0.09 -0.04 7.28 7.17 3gniA1 PHE 128 HE2 0.09 0.00 -0.08 -0.04 7.38 7.35 3gniA1 PHE 128 HZ 0.10 0.14 -0.10 -0.04 7.32 7.42 3gniA1 MET 129 H 0.08 0.69 -0.10 -0.55 8.47 8.59 3gniA1 MET 129 HA 0.04 0.02 0.48 -0.75 4.52 4.31 3gniA1 MET 129 HB2 0.01 0.10 0.11 -0.04 2.15 2.33 3gniA1 MET 129 HB3 -0.01 0.02 -0.10 -0.04 2.03 1.89 3gniA1 MET 129 HG2 0.04 -0.03 -0.01 -0.04 2.63 2.59 3gniA1 MET 129 HG3 0.07 0.10 0.01 -0.04 2.56 2.69 3gniA1 MET 129 HE3 0.04 -0.01 -0.15 -0.04 2.10 1.94 3gniA1 LEU 130 H -0.05 0.54 -0.14 -0.55 8.37 8.18 3gniA1 LEU 130 HA -0.15 0.03 0.47 -0.75 4.35 3.94 3gniA1 LEU 130 HB2 -0.09 0.11 0.12 -0.04 1.64 1.74 3gniA1 LEU 130 HB3 -0.15 0.00 -0.02 -0.04 1.64 1.43 3gniA1 LEU 130 HG -0.15 0.18 0.03 -0.04 1.64 1.65 3gniA1 LEU 130 HD13 -0.20 -0.03 -0.18 -0.04 0.93 0.48 3gniA1 LEU 130 HD23 -0.30 -0.00 0.03 -0.04 0.89 0.57 3gniA1 LEU 131 H -0.01 0.50 -0.14 -0.55 8.37 8.17 3gniA1 LEU 131 HA 0.01 0.02 0.37 -0.75 4.35 4.00 3gniA1 LEU 131 HB2 0.08 0.18 0.14 -0.04 1.64 2.00 3gniA1 LEU 131 HB3 0.13 0.03 0.02 -0.04 1.64 1.79 3gniA1 LEU 131 HG 0.04 0.01 -0.05 -0.04 1.64 1.60 3gniA1 LEU 131 HD13 0.09 -0.00 -0.19 -0.04 0.93 0.79 3gniA1 LEU 131 HD23 -0.33 -0.01 -0.06 -0.04 0.89 0.45 3gniA1 LYS 132 H 0.05 0.62 -0.13 -0.55 8.42 8.41 3gniA1 LYS 132 HA 0.08 -0.01 0.42 -0.75 4.32 4.05 3gniA1 LYS 132 HB2 0.07 0.14 0.14 -0.04 1.87 2.18 3gniA1 LYS 132 HB3 0.02 0.10 0.00 -0.04 1.79 1.86 3gniA1 LYS 132 HG2 0.05 -0.01 0.00 -0.04 1.46 1.45 3gniA1 LYS 132 HG3 0.03 -0.04 0.03 -0.04 1.46 1.44 3gniA1 LYS 132 HD2 0.14 -0.03 0.07 -0.04 1.69 1.82 3gniA1 LYS 132 HD3 0.11 0.00 0.02 -0.04 1.68 1.77 3gniA1 LYS 132 HE2 0.05 0.00 -0.00 -0.04 2.99 3.00 3gniA1 LYS 132 HE3 0.07 -0.01 0.01 -0.04 2.99 3.02 3gniA1 GLY 133 H -0.13 0.34 -0.73 -0.55 8.43 7.37 3gniA1 GLY 133 HA2 -0.11 -0.02 0.34 -0.51 4.01 3.70 3gniA1 GLY 133 HA3 -0.20 0.09 0.24 -0.51 4.01 3.62 3gniA1 TYR 134 H -0.28 0.52 -0.43 -0.55 8.29 7.55 3gniA1 TYR 134 HA -0.24 -0.03 0.36 -0.75 4.56 3.89 3gniA1 TYR 134 HB2 -1.18 0.20 0.07 -0.04 3.06 2.11 3gniA1 TYR 134 HB3 -0.87 -0.07 -0.04 -0.04 2.98 1.95 3gniA1 TYR 134 HD2 -0.26 0.04 0.04 -0.04 7.15 6.92 3gniA1 TYR 134 HE2 0.02 -0.03 -0.08 -0.04 6.85 6.72 3gniA1 GLU 135 H -0.15 0.48 -0.43 -0.55 8.60 7.95 3gniA1 GLU 135 HA -0.04 0.05 0.43 -0.75 4.29 3.98 3gniA1 GLU 135 HB2 -0.00 0.19 0.07 -0.04 2.09 2.31 3gniA1 GLU 135 HB3 0.03 -0.06 0.12 -0.04 1.99 2.04 3gniA1 GLU 135 HG2 0.19 -0.04 -0.03 -0.04 2.34 2.42 3gniA1 GLU 135 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30 3gniA1 SER 136 H -0.07 0.49 -0.51 -0.55 8.46 7.83 3gniA1 SER 136 HA -0.01 0.22 0.96 -0.75 4.49 4.91 3gniA1 SER 136 HB2 -0.05 0.03 0.14 -0.04 3.95 4.02 3gniA1 SER 136 HB3 -0.02 -0.07 0.04 -0.04 3.93 3.83 3gniA1 PRO 137 HA -0.00 0.05 0.29 -0.51 4.44 4.27 3gniA1 PRO 137 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 3gniA1 PRO 137 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 3gniA1 PRO 137 HG2 0.01 0.05 0.09 -0.04 2.03 2.15 3gniA1 PRO 137 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 3gniA1 PRO 137 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 3gniA1 PRO 137 HD3 -0.00 0.34 0.21 -0.04 3.65 4.16 3gniA1 GLU 138 H -0.01 0.13 -0.23 -0.55 8.60 7.95 3gniA1 GLU 138 HA 0.02 0.08 0.45 -0.75 4.29 4.08 3gniA1 GLU 138 HB2 -0.00 0.01 0.06 -0.04 2.09 2.11 3gniA1 GLU 138 HB3 0.01 0.08 0.04 -0.04 1.99 2.08 3gniA1 GLU 138 HG2 0.04 -0.01 0.03 -0.04 2.34 2.36 3gniA1 GLU 138 HG3 0.02 -0.06 0.03 -0.04 2.34 2.28 3gniA1 ILE 139 H -0.05 0.33 -0.18 -0.55 8.25 7.81 3gniA1 ILE 139 HA -0.09 0.19 0.88 -0.75 4.18 4.40 3gniA1 ILE 139 HB -0.10 -0.03 0.05 -0.04 1.89 1.76 3gniA1 ILE 139 HG12 -0.06 -0.07 0.04 -0.04 1.49 1.35 3gniA1 ILE 139 HG13 -0.11 0.18 -0.13 -0.04 1.21 1.11 3gniA1 ILE 139 HG23 -0.05 -0.00 -0.24 -0.04 0.93 0.59 3gniA1 ILE 139 HD13 -0.07 -0.00 -0.03 -0.04 0.88 0.74 3gniA1 ALA 140 H -0.07 0.27 -0.10 -0.55 8.40 7.95 3gniA1 ALA 140 HA -0.24 0.13 0.00 -0.75 4.34 3.49 3gniA1 ALA 140 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 3gniA1 LEU 141 H -0.07 0.18 -0.16 -0.55 8.37 7.78 3gniA1 LEU 141 HA -0.04 0.08 0.33 -0.75 4.35 3.96 3gniA1 LEU 141 HB2 -0.02 0.02 0.06 -0.04 1.64 1.66 3gniA1 LEU 141 HB3 -0.07 0.01 0.01 -0.04 1.64 1.56 3gniA1 LEU 141 HG -0.02 -0.01 -0.02 -0.04 1.64 1.55 3gniA1 LEU 141 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 3gniA1 LEU 141 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 3gniA1 ASN 142 H -0.12 0.14 -0.22 -0.55 8.53 7.78 3gniA1 ASN 142 HA -0.11 0.03 0.48 -0.75 4.76 4.41 3gniA1 ASN 142 HB2 -0.14 0.09 0.05 -0.04 2.88 2.83 3gniA1 ASN 142 HB3 -0.14 0.05 -0.01 -0.04 2.79 2.65 3gniA1 ASN 142 HD21 -0.30 -0.00 -0.08 -0.04 7.03 6.60 3gniA1 ASN 142 HD22 -0.19 0.10 -0.02 -0.04 7.74 7.60 3gniA1 CYS 143 H -0.20 0.60 -0.17 -0.55 8.50 8.19 3gniA1 CYS 143 HA -0.23 -0.01 0.54 -0.75 4.58 4.14 3gniA1 CYS 143 HB2 -0.35 0.09 0.07 -0.04 2.97 2.74 3gniA1 CYS 143 HB3 -0.34 0.17 0.04 -0.04 2.97 2.80 3gniA1 GLY 144 H -0.30 0.64 -0.13 -0.55 8.43 8.08 3gniA1 GLY 144 HA2 -0.19 -0.00 0.32 -0.51 4.01 3.63 3gniA1 GLY 144 HA3 -0.09 0.06 0.27 -0.51 4.01 3.74 3gniA1 ILE 145 H -0.08 0.56 -0.10 -0.55 8.25 8.08 3gniA1 ILE 145 HA 0.00 0.02 0.38 -0.75 4.18 3.83 3gniA1 ILE 145 HB -0.06 0.08 0.14 -0.04 1.89 2.02 3gniA1 ILE 145 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.42 3gniA1 ILE 145 HG13 -0.03 0.16 0.07 -0.04 1.21 1.37 3gniA1 ILE 145 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 3gniA1 ILE 145 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.71 3gniA1 MET 146 H -0.11 0.48 -0.21 -0.55 8.47 8.09 3gniA1 MET 146 HA 0.01 0.03 0.43 -0.75 4.52 4.24 3gniA1 MET 146 HB2 -0.27 0.14 0.19 -0.04 2.15 2.18 3gniA1 MET 146 HB3 -0.51 -0.06 -0.03 -0.04 2.03 1.38 3gniA1 MET 146 HG2 -0.13 -0.01 0.06 -0.04 2.63 2.51 3gniA1 MET 146 HG3 -0.16 0.10 0.10 -0.04 2.56 2.55 3gniA1 MET 146 HE3 -0.22 0.03 -0.14 -0.04 2.10 1.73 3gniA1 LEU 147 H -0.09 0.74 -0.05 -0.55 8.37 8.43 3gniA1 LEU 147 HA 0.02 -0.03 0.44 -0.75 4.35 4.03 3gniA1 LEU 147 HB2 -0.07 0.21 0.04 -0.04 1.64 1.78 3gniA1 LEU 147 HB3 0.07 0.06 -0.01 -0.04 1.64 1.72 3gniA1 LEU 147 HG -0.01 -0.04 -0.10 -0.04 1.64 1.46 3gniA1 LEU 147 HD13 0.25 0.00 -0.12 -0.04 0.93 1.02 3gniA1 LEU 147 HD23 0.07 -0.02 0.00 -0.04 0.89 0.90 3gniA1 ARG 148 H 0.04 0.65 -0.17 -0.55 8.46 8.43 3gniA1 ARG 148 HA 0.07 0.01 0.39 -0.75 4.34 4.05 3gniA1 ARG 148 HB2 0.07 0.09 0.08 -0.04 1.90 2.10 3gniA1 ARG 148 HB3 0.04 0.08 0.05 -0.04 1.80 1.93 3gniA1 ARG 148 HG2 0.03 -0.00 -0.08 -0.04 1.67 1.57 3gniA1 ARG 148 HG3 0.03 -0.03 0.02 -0.04 1.67 1.65 3gniA1 ARG 148 HD2 0.02 -0.01 -0.10 -0.04 3.22 3.09 3gniA1 ARG 148 HD3 0.05 -0.03 -0.16 -0.04 3.22 3.03 3gniA1 GLU 149 H 0.07 0.35 -0.36 -0.55 8.60 8.12 3gniA1 GLU 149 HA 0.08 0.08 0.62 -0.75 4.29 4.32 3gniA1 GLU 149 HB2 0.16 0.10 0.12 -0.04 2.09 2.42 3gniA1 GLU 149 HB3 0.15 -0.03 0.03 -0.04 1.99 2.10 3gniA1 GLU 149 HG2 0.07 0.17 0.04 -0.04 2.34 2.58 3gniA1 GLU 149 HG3 0.10 -0.06 0.01 -0.04 2.34 2.35 3gniA1 CYS 150 H 0.14 0.42 -0.13 -0.55 8.50 8.38 3gniA1 CYS 150 HA 0.20 0.02 0.47 -0.75 4.58 4.51 3gniA1 CYS 150 HB2 0.10 0.17 0.18 -0.04 2.97 3.38 3gniA1 CYS 150 HB3 0.10 -0.10 -0.05 -0.04 2.97 2.87 3gniA1 ILE 151 H 0.10 0.52 -0.22 -0.55 8.25 8.10 3gniA1 ILE 151 HA 0.10 -0.02 0.22 -0.75 4.18 3.72 3gniA1 ILE 151 HB 0.06 -0.04 0.07 -0.04 1.89 1.93 3gniA1 ILE 151 HG12 0.08 0.12 -0.03 -0.04 1.49 1.62 3gniA1 ILE 151 HG13 0.06 0.17 -0.03 -0.04 1.21 1.37 3gniA1 ILE 151 HG23 0.09 0.00 -0.08 -0.04 0.93 0.90 3gniA1 ILE 151 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.77 3gniA1 ARG 152 H 0.09 0.26 -0.73 -0.55 8.46 7.53 3gniA1 ARG 152 HA -0.01 0.02 0.49 -0.75 4.34 4.09 3gniA1 ARG 152 HB2 -0.17 0.14 -0.02 -0.04 1.90 1.81 3gniA1 ARG 152 HB3 -0.17 -0.08 0.04 -0.04 1.80 1.54 3gniA1 ARG 152 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.61 3gniA1 ARG 152 HG3 0.03 0.12 0.16 -0.04 1.67 1.95 3gniA1 ARG 152 HD2 -0.03 -0.06 0.02 -0.04 3.22 3.10 3gniA1 ARG 152 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 3gniA1 HIS 153 H 0.20 0.50 -0.22 -0.55 8.41 8.34 3gniA1 HIS 153 HA 0.04 0.11 0.85 -0.75 4.63 4.88 3gniA1 HIS 153 HB2 0.01 0.08 0.21 -0.04 3.26 3.52 3gniA1 HIS 153 HB3 -0.01 -0.10 0.08 -0.04 3.20 3.13 3gniA1 HIS 153 HD2 0.01 -0.05 0.04 -0.04 6.97 6.92 3gniA1 HIS 153 HE1 0.03 0.02 -0.11 -0.04 7.75 7.65 3gniA1 GLU 154 H -0.16 0.19 0.15 -0.55 8.60 8.23 3gniA1 GLU 154 HA -0.55 0.09 0.22 -0.75 4.29 3.29 3gniA1 GLU 154 HB2 -0.57 0.06 0.16 -0.04 2.09 1.70 3gniA1 GLU 154 HB3 -0.23 0.03 0.07 -0.04 1.99 1.82 3gniA1 GLU 154 HG2 -0.31 -0.03 0.04 -0.04 2.34 2.00 3gniA1 GLU 154 HG3 -0.76 -0.01 0.06 -0.04 2.34 1.58 3gniA1 PRO 155 HA -0.07 0.07 0.46 -0.51 4.44 4.39 3gniA1 PRO 155 HB2 -0.03 0.05 -0.05 -0.04 2.28 2.21 3gniA1 PRO 155 HB3 -0.05 0.05 0.05 -0.04 2.02 2.03 3gniA1 PRO 155 HG2 -0.03 0.05 0.01 -0.04 2.03 2.02 3gniA1 PRO 155 HG3 -0.06 0.05 0.04 -0.04 2.03 2.02 3gniA1 PRO 155 HD2 0.01 0.08 -0.13 -0.04 3.68 3.61 3gniA1 PRO 155 HD3 -0.07 0.06 0.12 -0.04 3.65 3.73 3gniA1 LEU 156 H 0.01 0.32 -0.30 -0.55 8.37 7.86 3gniA1 LEU 156 HA -0.01 0.04 0.47 -0.75 4.35 4.10 3gniA1 LEU 156 HB2 0.07 0.33 0.06 -0.04 1.64 2.05 3gniA1 LEU 156 HB3 0.02 -0.07 -0.05 -0.04 1.64 1.50 3gniA1 LEU 156 HG 0.00 -0.07 0.01 -0.04 1.64 1.54 3gniA1 LEU 156 HD13 0.01 0.03 0.05 -0.04 0.93 0.98 3gniA1 LEU 156 HD23 -0.03 0.00 -0.13 -0.04 0.89 0.69 3gniA1 ALA 157 H 0.04 0.55 0.00 -0.55 8.40 8.44 3gniA1 ALA 157 HA 0.05 0.00 0.53 -0.75 4.34 4.17 3gniA1 ALA 157 HB3 0.06 0.09 0.08 -0.04 1.41 1.60 3gniA1 LYS 158 H -0.00 0.50 -0.27 -0.55 8.42 8.09 3gniA1 LYS 158 HA 0.24 0.03 0.33 -0.75 4.32 4.16 3gniA1 LYS 158 HB2 -0.07 -0.00 0.07 -0.04 1.87 1.83 3gniA1 LYS 158 HB3 -0.07 0.11 0.12 -0.04 1.79 1.90 3gniA1 LYS 158 HG2 -0.26 0.01 -0.22 -0.04 1.46 0.95 3gniA1 LYS 158 HG3 -0.57 -0.02 0.00 -0.04 1.46 0.84 3gniA1 LYS 158 HD2 -0.30 -0.04 -0.03 -0.04 1.69 1.29 3gniA1 LYS 158 HD3 -0.24 0.01 -0.03 -0.04 1.68 1.37 3gniA1 LYS 158 HE2 -0.51 0.01 -0.04 -0.04 2.99 2.40 3gniA1 LYS 158 HE3 -1.25 0.01 -0.04 -0.04 2.99 1.67 3gniA1 ILE 159 H 0.04 0.40 -0.12 -0.55 8.25 8.02 3gniA1 ILE 159 HA 0.16 0.02 0.42 -0.75 4.18 4.02 3gniA1 ILE 159 HB -0.01 0.13 0.17 -0.04 1.89 2.14 3gniA1 ILE 159 HG12 0.05 -0.04 0.05 -0.04 1.49 1.51 3gniA1 ILE 159 HG13 0.01 0.03 0.10 -0.04 1.21 1.32 3gniA1 ILE 159 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.76 3gniA1 ILE 159 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.78 3gniA1 ILE 160 H 0.07 0.45 -0.19 -0.55 8.25 8.03 3gniA1 ILE 160 HA 0.30 -0.05 0.47 -0.75 4.18 4.15 3gniA1 ILE 160 HB 0.11 0.15 0.12 -0.04 1.89 2.23 3gniA1 ILE 160 HG12 0.03 -0.08 -0.07 -0.04 1.49 1.32 3gniA1 ILE 160 HG13 -0.08 -0.00 -0.02 -0.04 1.21 1.07 3gniA1 ILE 160 HG23 0.37 -0.02 -0.17 -0.04 0.93 1.08 3gniA1 ILE 160 HD13 0.07 -0.00 -0.06 -0.04 0.88 0.85 3gniA1 LEU 161 H 0.06 0.56 -0.09 -0.55 8.37 8.35 3gniA1 LEU 161 HA -0.82 -0.01 0.34 -0.75 4.35 3.11 3gniA1 LEU 161 HB2 -0.01 0.19 0.15 -0.04 1.64 1.92 3gniA1 LEU 161 HB3 -0.29 -0.02 -0.09 -0.04 1.64 1.21 3gniA1 LEU 161 HG -1.37 -0.04 -0.04 -0.04 1.64 0.14 3gniA1 LEU 161 HD13 -1.40 -0.02 -0.06 -0.04 0.93 -0.59 3gniA1 LEU 161 HD23 -0.19 0.03 -0.11 -0.04 0.89 0.58 3gniA1 TRP 162 H 0.42 0.45 -0.29 -0.55 7.97 8.01 3gniA1 TRP 162 HA 0.10 0.14 0.68 -0.75 4.62 4.78 3gniA1 TRP 162 HB2 0.09 0.20 0.09 -0.04 3.23 3.56 3gniA1 TRP 162 HB3 0.14 -0.08 0.10 -0.04 3.23 3.36 3gniA1 TRP 162 HD1 0.22 -0.03 0.03 -0.04 7.22 7.40 3gniA1 TRP 162 HE1 0.16 -0.02 -0.03 -0.04 10.20 10.26 3gniA1 TRP 162 HE3 -0.01 0.17 0.01 -0.04 7.59 7.71 3gniA1 TRP 162 HZ2 0.14 -0.01 -0.18 -0.04 7.44 7.34 3gniA1 TRP 162 HZ3 -0.00 -0.02 -0.04 -0.04 7.13 7.03 3gniA1 TRP 162 HH2 0.10 -0.00 0.00 -0.04 7.19 7.24 3gniA1 SER 163 H 0.24 0.35 -0.42 -0.55 8.46 8.08 3gniA1 SER 163 HA 0.23 0.11 0.69 -0.75 4.49 4.77 3gniA1 SER 163 HB2 0.08 -0.20 0.15 -0.04 3.95 3.93 3gniA1 SER 163 HB3 0.43 0.27 0.11 -0.04 3.93 4.70 3gniA1 GLU 164 H 0.12 0.16 0.17 -0.55 8.60 8.50 3gniA1 GLU 164 HA 0.33 0.15 0.59 -0.75 4.29 4.61 3gniA1 GLU 164 HB2 0.05 -0.04 0.16 -0.04 2.09 2.22 3gniA1 GLU 164 HB3 0.09 0.01 -0.06 -0.04 1.99 2.00 3gniA1 GLU 164 HG2 0.10 0.03 0.07 -0.04 2.34 2.50 3gniA1 GLU 164 HG3 0.05 0.01 0.04 -0.04 2.34 2.40 3gniA1 GLN 165 H 0.10 0.08 -0.10 -0.55 8.47 8.00 3gniA1 GLN 165 HA 0.10 0.07 0.26 -0.75 4.36 4.04 3gniA1 GLN 165 HB2 0.20 0.04 0.04 -0.04 2.15 2.38 3gniA1 GLN 165 HB3 0.16 0.03 0.00 -0.04 2.02 2.18 3gniA1 GLN 165 HG2 -0.01 0.05 0.01 -0.04 2.40 2.41 3gniA1 GLN 165 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.34 3gniA1 GLN 165 HE21 -0.48 0.02 0.01 -0.04 6.97 6.47 3gniA1 GLN 165 HE22 -0.25 0.03 -0.00 -0.04 7.69 7.43 3gniA1 PHE 166 H 0.33 0.23 -0.40 -0.55 8.34 7.95 3gniA1 PHE 166 HA 0.20 0.00 0.37 -0.75 4.62 4.43 3gniA1 PHE 166 HB2 0.01 0.33 0.09 -0.04 3.15 3.54 3gniA1 PHE 166 HB3 -0.22 0.16 0.02 -0.04 3.06 2.98 3gniA1 PHE 166 HD2 -0.46 -0.01 -0.13 -0.04 7.28 6.64 3gniA1 PHE 166 HE2 0.04 -0.01 -0.07 -0.04 7.38 7.30 3gniA1 PHE 166 HZ -0.20 0.01 -0.07 -0.04 7.32 7.01 3gniA1 TYR 167 H 0.28 0.41 -0.33 -0.55 8.29 8.10 3gniA1 TYR 167 HA 0.27 0.06 0.34 -0.75 4.56 4.47 3gniA1 TYR 167 HB2 0.11 0.10 0.06 -0.04 3.06 3.30 3gniA1 TYR 167 HB3 0.11 -0.04 0.08 -0.04 2.98 3.10 3gniA1 TYR 167 HD2 0.24 0.11 0.04 -0.04 7.15 7.49 3gniA1 TYR 167 HE2 0.35 0.03 -0.08 -0.04 6.85 7.11 3gniA1 ASP 168 H -0.04 0.50 -0.39 -0.55 8.40 7.93 3gniA1 ASP 168 HA -0.25 0.02 0.49 -0.75 4.63 4.13 3gniA1 ASP 168 HB2 -0.33 0.22 0.06 -0.04 2.71 2.61 3gniA1 ASP 168 HB3 -0.82 -0.06 0.02 -0.04 2.70 1.80 3gniA1 PHE 169 H -0.30 0.54 -0.27 -0.55 8.34 7.75 3gniA1 PHE 169 HA -0.35 -0.02 0.39 -0.75 4.62 3.88 3gniA1 PHE 169 HB2 -0.75 0.31 0.14 -0.04 3.15 2.81 3gniA1 PHE 169 HB3 -0.80 -0.03 -0.09 -0.04 3.06 2.09 3gniA1 PHE 169 HD2 -0.39 0.09 0.06 -0.04 7.28 7.00 3gniA1 PHE 169 HE2 0.10 -0.02 -0.03 -0.04 7.38 7.39 3gniA1 PHE 169 HZ 0.16 -0.01 -0.11 -0.04 7.32 7.32 3gniA1 PHE 170 H -0.08 0.36 -0.34 -0.55 8.34 7.73 3gniA1 PHE 170 HA -0.34 0.04 0.33 -0.75 4.62 3.89 3gniA1 PHE 170 HB2 -0.12 0.16 0.08 -0.04 3.15 3.23 3gniA1 PHE 170 HB3 -0.15 0.01 -0.02 -0.04 3.06 2.85 3gniA1 PHE 170 HD2 -0.16 0.07 -0.00 -0.04 7.28 7.15 3gniA1 PHE 170 HE2 -0.06 -0.01 -0.12 -0.04 7.38 7.15 3gniA1 PHE 170 HZ -0.50 0.02 -0.03 -0.04 7.32 6.77 3gniA1 ARG 171 H -0.15 0.22 -0.29 -0.55 8.46 7.69 3gniA1 ARG 171 HA -0.04 0.08 0.63 -0.75 4.34 4.26 3gniA1 ARG 171 HB2 -0.11 -0.02 0.09 -0.04 1.90 1.82 3gniA1 ARG 171 HB3 -0.29 0.14 0.13 -0.04 1.80 1.74 3gniA1 ARG 171 HG2 0.04 -0.03 -0.15 -0.04 1.67 1.48 3gniA1 ARG 171 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 3gniA1 ARG 171 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.15 3gniA1 ARG 171 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 3gniA1 TYR 172 H -0.37 0.48 0.01 -0.55 8.29 7.86 3gniA1 TYR 172 HA -0.10 -0.01 0.21 -0.75 4.56 3.90 3gniA1 TYR 172 HB2 -0.25 0.05 0.09 -0.04 3.06 2.90 3gniA1 TYR 172 HB3 -0.37 -0.05 -0.02 -0.04 2.98 2.50 3gniA1 TYR 172 HD2 -0.33 -0.04 -0.11 -0.04 7.15 6.63 3gniA1 TYR 172 HE2 -0.12 -0.01 -0.12 -0.04 6.85 6.55 3gniA1 VAL 173 H -0.11 0.65 -0.20 -0.55 8.24 8.03 3gniA1 VAL 173 HA -0.04 0.08 0.48 -0.75 4.13 3.91 3gniA1 VAL 173 HB 0.02 -0.07 0.10 -0.04 2.12 2.14 3gniA1 VAL 173 HG13 -0.31 0.03 -0.13 -0.04 0.97 0.53 3gniA1 VAL 173 HG23 -0.25 0.03 -0.12 -0.04 0.95 0.57 3gniA1 GLU 174 H -0.02 0.45 -0.56 -0.55 8.60 7.92 3gniA1 GLU 174 HA -0.00 0.08 0.81 -0.75 4.29 4.42 3gniA1 GLU 174 HB2 -0.01 0.18 0.05 -0.04 2.09 2.27 3gniA1 GLU 174 HB3 -0.00 -0.11 0.14 -0.04 1.99 1.97 3gniA1 GLU 174 HG2 -0.05 -0.02 -0.23 -0.04 2.34 2.01 3gniA1 GLU 174 HG3 -0.04 0.23 -0.04 -0.04 2.34 2.45 3gniA1 MET 175 H 0.02 0.33 -0.18 -0.55 8.47 8.10 3gniA1 MET 175 HA 0.04 -0.00 0.44 -0.75 4.52 4.25 3gniA1 MET 175 HB2 0.04 0.37 0.21 -0.04 2.15 2.72 3gniA1 MET 175 HB3 0.03 -0.08 0.02 -0.04 2.03 1.96 3gniA1 MET 175 HG2 0.04 -0.18 0.06 -0.04 2.63 2.51 3gniA1 MET 175 HG3 0.06 0.04 0.04 -0.04 2.56 2.66 3gniA1 MET 175 HE3 -0.02 0.05 -0.05 -0.04 2.10 2.04 3gniA1 SER 176 H 0.04 0.11 0.17 -0.55 8.46 8.23 3gniA1 SER 176 HA 0.06 0.16 0.37 -0.75 4.49 4.32 3gniA1 SER 176 HB2 0.03 -0.01 0.11 -0.04 3.95 4.05 3gniA1 SER 176 HB3 0.03 0.07 0.13 -0.04 3.93 4.11 3gniA1 THR 177 H 0.05 0.08 -0.13 -0.55 8.28 7.73 3gniA1 THR 177 HA 0.08 0.11 0.76 -0.75 4.39 4.58 3gniA1 THR 177 HB 0.04 -0.07 0.06 -0.04 4.32 4.31 3gniA1 THR 177 HG23 0.04 0.03 0.05 -0.04 1.22 1.29 3gniA1 PHE 178 H 0.21 0.20 0.15 -0.55 8.34 8.35 3gniA1 PHE 178 HA 0.00 0.19 0.14 -0.75 4.62 4.19 3gniA1 PHE 178 HB2 0.01 0.11 0.09 -0.04 3.15 3.31 3gniA1 PHE 178 HB3 0.01 -0.03 0.10 -0.04 3.06 3.10 3gniA1 PHE 178 HD2 0.00 0.04 -0.05 -0.04 7.28 7.23 3gniA1 PHE 178 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.29 3gniA1 PHE 178 HZ -0.01 0.03 -0.03 -0.04 7.32 7.26 3gniA1 ASP 179 H 0.06 0.08 -0.08 -0.55 8.40 7.91 3gniA1 ASP 179 HA -0.18 0.11 0.49 -0.75 4.63 4.30 3gniA1 ASP 179 HB2 -0.01 0.05 0.02 -0.04 2.71 2.73 3gniA1 ASP 179 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 3gniA1 ILE 180 H -0.01 0.14 -0.30 -0.55 8.25 7.53 3gniA1 ILE 180 HA 0.03 0.08 0.53 -0.75 4.18 4.07 3gniA1 ILE 180 HB 0.02 0.07 0.09 -0.04 1.89 2.02 3gniA1 ILE 180 HG12 0.04 -0.02 -0.06 -0.04 1.49 1.41 3gniA1 ILE 180 HG13 0.02 -0.14 -0.08 -0.04 1.21 0.98 3gniA1 ILE 180 HG23 0.12 0.05 -0.07 -0.04 0.93 0.99 3gniA1 ILE 180 HD13 0.02 0.04 0.01 -0.04 0.88 0.90 3gniA1 ALA 181 H -0.04 0.45 -0.01 -0.55 8.40 8.26 3gniA1 ALA 181 HA -0.06 0.20 0.48 -0.75 4.34 4.21 3gniA1 ALA 181 HB3 0.00 0.05 -0.02 -0.04 1.41 1.41 3gniA1 SER 182 H -0.36 0.58 -0.24 -0.55 8.46 7.89 3gniA1 SER 182 HA -0.16 0.02 0.45 -0.75 4.49 4.05 3gniA1 SER 182 HB2 -0.42 0.09 0.14 -0.04 3.95 3.71 3gniA1 SER 182 HB3 -0.25 -0.04 -0.06 -0.04 3.93 3.53 3gniA1 ASP 183 H -0.08 0.44 -0.14 -0.55 8.40 8.07 3gniA1 ASP 183 HA 0.04 0.01 0.49 -0.75 4.63 4.41 3gniA1 ASP 183 HB2 0.04 0.10 0.18 -0.04 2.71 2.99 3gniA1 ASP 183 HB3 0.16 0.13 0.16 -0.04 2.70 3.11 3gniA1 ALA 184 H -0.08 0.60 -0.21 -0.55 8.40 8.16 3gniA1 ALA 184 HA -0.14 0.01 0.36 -0.75 4.34 3.82 3gniA1 ALA 184 HB3 -0.46 0.03 -0.04 -0.04 1.41 0.89 3gniA1 PHE 185 H 0.08 0.61 -0.09 -0.55 8.34 8.39 3gniA1 PHE 185 HA -0.08 0.02 0.56 -0.75 4.62 4.37 3gniA1 PHE 185 HB2 -0.11 0.09 0.14 -0.04 3.15 3.23 3gniA1 PHE 185 HB3 -0.06 0.07 0.10 -0.04 3.06 3.14 3gniA1 PHE 185 HD2 -0.11 0.03 -0.13 -0.04 7.28 7.03 3gniA1 PHE 185 HE2 0.02 0.02 -0.09 -0.04 7.38 7.29 3gniA1 PHE 185 HZ 0.12 0.07 -0.25 -0.04 7.32 7.22 3gniA1 ALA 186 H 0.10 0.52 -0.29 -0.55 8.40 8.18 3gniA1 ALA 186 HA 0.03 0.01 0.46 -0.75 4.34 4.09 3gniA1 ALA 186 HB3 0.05 0.05 0.09 -0.04 1.41 1.56 3gniA1 THR 187 H 0.04 0.38 -0.23 -0.55 8.28 7.93 3gniA1 THR 187 HA 0.00 0.05 0.41 -0.75 4.39 4.10 3gniA1 THR 187 HB 0.26 0.11 0.10 -0.04 4.32 4.75 3gniA1 THR 187 HG23 0.24 -0.02 -0.15 -0.04 1.22 1.26 3gniA1 PHE 188 H -0.18 0.48 -0.18 -0.55 8.34 7.91 3gniA1 PHE 188 HA -0.85 0.01 0.38 -0.75 4.62 3.40 3gniA1 PHE 188 HB2 -0.94 0.03 0.10 -0.04 3.15 2.30 3gniA1 PHE 188 HB3 -0.65 0.08 0.21 -0.04 3.06 2.67 3gniA1 PHE 188 HD2 -1.06 0.02 -0.07 -0.04 7.28 6.13 3gniA1 PHE 188 HE2 -0.47 -0.00 -0.10 -0.04 7.38 6.77 3gniA1 PHE 188 HZ -0.21 0.00 -0.10 -0.04 7.32 6.98 3gniA1 LYS 189 H -0.35 0.58 -0.19 -0.55 8.42 7.90 3gniA1 LYS 189 HA -0.43 0.03 0.34 -0.75 4.32 3.51 3gniA1 LYS 189 HB2 -0.51 -0.00 0.05 -0.04 1.87 1.37 3gniA1 LYS 189 HB3 -0.21 0.08 0.12 -0.04 1.79 1.74 3gniA1 LYS 189 HG2 -0.10 0.00 -0.29 -0.04 1.46 1.03 3gniA1 LYS 189 HG3 -0.10 -0.02 -0.05 -0.04 1.46 1.24 3gniA1 LYS 189 HD2 0.13 -0.02 -0.06 -0.04 1.69 1.70 3gniA1 LYS 189 HD3 0.04 0.00 -0.06 -0.04 1.68 1.63 3gniA1 LYS 189 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 3gniA1 LYS 189 HE3 0.03 0.00 -0.08 -0.04 2.99 2.91 3gniA1 ASP 190 H -0.16 0.52 -0.17 -0.55 8.40 8.04 3gniA1 ASP 190 HA -0.12 -0.01 0.41 -0.75 4.63 4.15 3gniA1 ASP 190 HB2 -0.07 0.12 0.14 -0.04 2.71 2.86 3gniA1 ASP 190 HB3 -0.08 0.09 0.11 -0.04 2.70 2.79 3gniA1 LEU 191 H -0.21 0.60 -0.20 -0.55 8.37 8.01 3gniA1 LEU 191 HA -0.12 -0.02 0.43 -0.75 4.35 3.89 3gniA1 LEU 191 HB2 -0.32 0.20 0.14 -0.04 1.64 1.62 3gniA1 LEU 191 HB3 -0.29 -0.04 -0.06 -0.04 1.64 1.21 3gniA1 LEU 191 HG -0.07 0.10 0.04 -0.04 1.64 1.68 3gniA1 LEU 191 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 3gniA1 LEU 191 HD23 -0.02 -0.01 0.06 -0.04 0.89 0.87 3gniA1 LEU 192 H -0.35 0.40 -0.33 -0.55 8.37 7.55 3gniA1 LEU 192 HA -0.30 0.04 0.48 -0.75 4.35 3.82 3gniA1 LEU 192 HB2 -0.35 0.09 0.05 -0.04 1.64 1.39 3gniA1 LEU 192 HB3 -0.25 -0.05 0.03 -0.04 1.64 1.33 3gniA1 LEU 192 HG -0.58 0.04 -0.04 -0.04 1.64 1.03 3gniA1 LEU 192 HD13 -0.71 -0.02 -0.12 -0.04 0.93 0.04 3gniA1 LEU 192 HD23 -0.41 -0.02 -0.06 -0.04 0.89 0.36 3gniA1 THR 193 H -0.18 0.30 -0.35 -0.55 8.28 7.50 3gniA1 THR 193 HA -0.11 0.18 0.93 -0.75 4.39 4.63 3gniA1 THR 193 HB -0.08 -0.07 0.00 -0.04 4.32 4.13 3gniA1 THR 193 HG23 -0.09 -0.01 -0.20 -0.04 1.22 0.88 3gniA1 ARG 194 H -0.16 0.50 0.07 -0.55 8.46 8.31 3gniA1 ARG 194 HA -0.19 0.08 0.52 -0.75 4.34 4.00 3gniA1 ARG 194 HB2 -0.19 -0.01 0.10 -0.04 1.90 1.76 3gniA1 ARG 194 HB3 -0.27 0.04 0.14 -0.04 1.80 1.67 3gniA1 ARG 194 HG2 -0.95 -0.06 -0.23 -0.04 1.67 0.40 3gniA1 ARG 194 HG3 -0.31 -0.04 0.02 -0.04 1.67 1.30 3gniA1 ARG 194 HD2 -0.23 0.15 -0.01 -0.04 3.22 3.08 3gniA1 ARG 194 HD3 -0.27 0.04 0.06 -0.04 3.22 3.00 3gniA1 HIS 195 H -0.13 0.25 -0.03 -0.55 8.41 7.95 3gniA1 HIS 195 HA -0.07 0.13 0.83 -0.75 4.63 4.76 3gniA1 HIS 195 HB2 -0.04 0.07 0.18 -0.04 3.26 3.43 3gniA1 HIS 195 HB3 -0.03 -0.13 0.11 -0.04 3.20 3.11 3gniA1 HIS 195 HD2 -0.04 -0.02 0.03 -0.04 6.97 6.89 3gniA1 HIS 195 HE1 -0.04 0.14 -0.55 -0.04 7.75 7.25 3gniA1 LYS 196 H -0.13 0.32 0.01 -0.55 8.42 8.06 3gniA1 LYS 196 HA -0.15 0.17 0.04 -0.75 4.32 3.62 3gniA1 LYS 196 HB2 -0.59 -0.03 0.09 -0.04 1.87 1.30 3gniA1 LYS 196 HB3 -0.87 -0.05 -0.01 -0.04 1.79 0.82 3gniA1 LYS 196 HG2 -0.15 0.05 -0.05 -0.04 1.46 1.27 3gniA1 LYS 196 HG3 -0.17 0.20 -0.16 -0.04 1.46 1.29 3gniA1 LYS 196 HD2 -0.14 -0.05 0.04 -0.04 1.69 1.51 3gniA1 LYS 196 HD3 -0.06 -0.11 0.03 -0.04 1.68 1.50 3gniA1 LYS 196 HE2 -0.07 0.12 0.09 -0.04 2.99 3.09 3gniA1 LYS 196 HE3 0.00 -0.08 0.04 -0.04 2.99 2.92 3gniA1 LEU 197 H -0.08 0.09 -0.10 -0.55 8.37 7.73 3gniA1 LEU 197 HA 0.08 0.15 0.63 -0.75 4.35 4.46 3gniA1 LEU 197 HB2 0.03 -0.03 0.12 -0.04 1.64 1.72 3gniA1 LEU 197 HB3 0.06 0.05 -0.05 -0.04 1.64 1.66 3gniA1 LEU 197 HG 0.20 0.00 0.04 -0.04 1.64 1.84 3gniA1 LEU 197 HD13 0.07 0.01 0.02 -0.04 0.93 0.99 3gniA1 LEU 197 HD23 0.10 0.01 0.03 -0.04 0.89 0.99 3gniA1 LEU 198 H 0.06 0.07 -0.20 -0.55 8.37 7.75 3gniA1 LEU 198 HA 0.19 0.03 0.39 -0.75 4.35 4.20 3gniA1 LEU 198 HB2 0.05 -0.08 0.08 -0.04 1.64 1.65 3gniA1 LEU 198 HB3 0.10 0.22 0.11 -0.04 1.64 2.03 3gniA1 LEU 198 HG 0.33 0.04 -0.18 -0.04 1.64 1.79 3gniA1 LEU 198 HD13 0.05 -0.02 0.01 -0.04 0.93 0.93 3gniA1 LEU 198 HD23 0.04 0.00 -0.10 -0.04 0.89 0.80 3gniA1 SER 199 H 0.03 0.51 -0.17 -0.55 8.46 8.29 3gniA1 SER 199 HA -0.03 0.05 0.42 -0.75 4.49 4.17 3gniA1 SER 199 HB2 -0.10 0.08 -0.07 -0.04 3.95 3.82 3gniA1 SER 199 HB3 -0.06 -0.05 -0.04 -0.04 3.93 3.73 3gniA1 ALA 200 H 0.05 0.42 -0.26 -0.55 8.40 8.06 3gniA1 ALA 200 HA 0.06 0.01 0.41 -0.75 4.34 4.06 3gniA1 ALA 200 HB3 0.12 0.02 0.13 -0.04 1.41 1.64 3gniA1 GLU 201 H 0.16 0.52 -0.16 -0.55 8.60 8.58 3gniA1 GLU 201 HA 0.16 -0.00 0.47 -0.75 4.29 4.16 3gniA1 GLU 201 HB2 0.42 0.11 0.15 -0.04 2.09 2.72 3gniA1 GLU 201 HB3 0.42 -0.04 -0.01 -0.04 1.99 2.32 3gniA1 GLU 201 HG2 0.14 -0.04 0.03 -0.04 2.34 2.43 3gniA1 GLU 201 HG3 0.15 0.12 0.07 -0.04 2.34 2.63 3gniA1 PHE 202 H 0.25 0.61 -0.08 -0.55 8.34 8.56 3gniA1 PHE 202 HA -0.67 -0.01 0.40 -0.75 4.62 3.60 3gniA1 PHE 202 HB2 -0.97 -0.02 0.06 -0.04 3.15 2.17 3gniA1 PHE 202 HB3 -0.38 0.12 0.18 -0.04 3.06 2.93 3gniA1 PHE 202 HD2 -1.13 0.05 -0.09 -0.04 7.28 6.07 3gniA1 PHE 202 HE2 -1.11 0.04 -0.03 -0.04 7.38 6.23 3gniA1 PHE 202 HZ -0.13 -0.06 -0.06 -0.04 7.32 7.02 3gniA1 LEU 203 H -0.06 0.61 -0.21 -0.55 8.37 8.17 3gniA1 LEU 203 HA -0.59 0.00 0.30 -0.75 4.35 3.31 3gniA1 LEU 203 HB2 -0.01 0.09 0.12 -0.04 1.64 1.80 3gniA1 LEU 203 HB3 0.03 -0.08 -0.02 -0.04 1.64 1.53 3gniA1 LEU 203 HG -0.10 0.22 0.05 -0.04 1.64 1.76 3gniA1 LEU 203 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 3gniA1 LEU 203 HD23 -0.83 -0.02 -0.06 -0.04 0.89 -0.07 3gniA1 GLU 204 H 0.02 0.56 -0.07 -0.55 8.60 8.56 3gniA1 GLU 204 HA 0.10 0.00 0.57 -0.75 4.29 4.20 3gniA1 GLU 204 HB2 0.06 0.18 0.22 -0.04 2.09 2.51 3gniA1 GLU 204 HB3 0.04 -0.01 0.00 -0.04 1.99 1.98 3gniA1 GLU 204 HG2 0.05 -0.06 0.03 -0.04 2.34 2.32 3gniA1 GLU 204 HG3 0.05 -0.02 0.02 -0.04 2.34 2.35 3gniA1 GLN 205 H -0.05 0.58 -0.16 -0.55 8.47 8.30 3gniA1 GLN 205 HA -0.08 0.04 0.41 -0.75 4.36 3.98 3gniA1 GLN 205 HB2 -0.14 0.13 0.11 -0.04 2.15 2.22 3gniA1 GLN 205 HB3 -0.31 -0.06 0.04 -0.04 2.02 1.65 3gniA1 GLN 205 HG2 0.05 -0.06 0.02 -0.04 2.40 2.37 3gniA1 GLN 205 HG3 0.10 0.04 0.04 -0.04 2.39 2.54 3gniA1 GLN 205 HE21 0.37 -0.05 -0.05 -0.04 6.97 7.21 3gniA1 GLN 205 HE22 0.25 -0.01 -0.01 -0.04 7.69 7.88 3gniA1 HIS 206 H -0.21 0.47 -0.20 -0.55 8.41 7.92 3gniA1 HIS 206 HA -0.08 0.13 0.89 -0.75 4.63 4.82 3gniA1 HIS 206 HB2 -0.92 0.10 0.05 -0.04 3.26 2.45 3gniA1 HIS 206 HB3 -0.09 -0.15 0.16 -0.04 3.20 3.08 3gniA1 HIS 206 HD2 0.05 -0.07 -0.02 -0.04 6.97 6.88 3gniA1 HIS 206 HE1 -1.71 -0.06 -0.04 -0.04 7.75 5.90 3gniA1 TYR 207 H 0.11 0.32 -0.32 -0.55 8.29 7.85 3gniA1 TYR 207 HA 0.22 0.10 0.36 -0.75 4.56 4.48 3gniA1 TYR 207 HB2 0.06 0.23 0.21 -0.04 3.06 3.52 3gniA1 TYR 207 HB3 0.07 -0.11 0.11 -0.04 2.98 3.01 3gniA1 TYR 207 HD2 0.14 0.00 -0.15 -0.04 7.15 7.10 3gniA1 TYR 207 HE2 -0.11 0.04 -0.04 -0.04 6.85 6.71 3gniA1 ASP 208 H 0.25 0.14 -0.18 -0.55 8.40 8.07 3gniA1 ASP 208 HA 0.29 0.07 0.25 -0.75 4.63 4.49 3gniA1 ASP 208 HB2 0.10 -0.01 0.06 -0.04 2.71 2.82 3gniA1 ASP 208 HB3 0.12 0.02 0.01 -0.04 2.70 2.80 3gniA1 ARG 209 H 0.09 0.15 -0.09 -0.55 8.46 8.06 3gniA1 ARG 209 HA -0.02 0.05 0.49 -0.75 4.34 4.11 3gniA1 ARG 209 HB2 -0.05 -0.02 0.10 -0.04 1.90 1.90 3gniA1 ARG 209 HB3 0.05 0.10 0.12 -0.04 1.80 2.02 3gniA1 ARG 209 HG2 -0.46 0.02 -0.15 -0.04 1.67 1.04 3gniA1 ARG 209 HG3 -0.24 -0.04 0.06 -0.04 1.67 1.41 3gniA1 ARG 209 HD2 -0.24 -0.02 0.02 -0.04 3.22 2.94 3gniA1 ARG 209 HD3 -0.60 0.05 0.00 -0.04 3.22 2.64 3gniA1 PHE 210 H 0.25 0.62 -0.10 -0.55 8.34 8.55 3gniA1 PHE 210 HA 0.27 0.00 0.37 -0.75 4.62 4.50 3gniA1 PHE 210 HB2 0.03 0.03 0.03 -0.04 3.15 3.21 3gniA1 PHE 210 HB3 -0.25 0.13 0.06 -0.04 3.06 2.96 3gniA1 PHE 210 HD2 -0.48 0.02 -0.12 -0.04 7.28 6.66 3gniA1 PHE 210 HE2 -0.19 0.01 -0.09 -0.04 7.38 7.06 3gniA1 PHE 210 HZ 0.05 0.01 -0.09 -0.04 7.32 7.26 3gniA1 PHE 211 H 0.12 0.68 -0.03 -0.55 8.34 8.57 3gniA1 PHE 211 HA 0.01 0.01 0.44 -0.75 4.62 4.33 3gniA1 PHE 211 HB2 -0.27 0.14 0.08 -0.04 3.15 3.06 3gniA1 PHE 211 HB3 0.04 -0.04 0.03 -0.04 3.06 3.04 3gniA1 PHE 211 HD2 -0.48 0.08 0.04 -0.04 7.28 6.88 3gniA1 PHE 211 HE2 -0.25 0.01 -0.04 -0.04 7.38 7.05 3gniA1 PHE 211 HZ -0.09 0.01 -0.08 -0.04 7.32 7.12 3gniA1 SER 212 H 0.06 0.44 -0.27 -0.55 8.46 8.14 3gniA1 SER 212 HA 0.05 0.03 0.59 -0.75 4.49 4.41 3gniA1 SER 212 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 3gniA1 SER 212 HB3 -0.02 0.13 0.24 -0.04 3.93 4.24 3gniA1 GLU 213 H -0.24 0.58 -0.06 -0.55 8.60 8.34 3gniA1 GLU 213 HA -0.35 0.02 0.53 -0.75 4.29 3.74 3gniA1 GLU 213 HB2 -1.20 0.17 0.19 -0.04 2.09 1.21 3gniA1 GLU 213 HB3 -2.21 -0.08 0.02 -0.04 1.99 -0.32 3gniA1 GLU 213 HG2 -0.30 0.05 0.09 -0.04 2.34 2.13 3gniA1 GLU 213 HG3 -0.29 -0.03 0.02 -0.04 2.34 1.99 3gniA1 TYR 214 H -0.24 0.63 -0.01 -0.55 8.29 8.12 3gniA1 TYR 214 HA 0.11 0.00 0.39 -0.75 4.56 4.31 3gniA1 TYR 214 HB2 -0.63 0.17 0.06 -0.04 3.06 2.62 3gniA1 TYR 214 HB3 0.02 0.03 0.01 -0.04 2.98 3.00 3gniA1 TYR 214 HD2 -0.09 0.01 -0.12 -0.04 7.15 6.91 3gniA1 TYR 214 HE2 0.25 0.04 -0.09 -0.04 6.85 7.01 3gniA1 GLU 215 H 0.14 0.51 -0.32 -0.55 8.60 8.39 3gniA1 GLU 215 HA 0.24 0.01 0.41 -0.75 4.29 4.19 3gniA1 GLU 215 HB2 0.19 0.19 0.17 -0.04 2.09 2.60 3gniA1 GLU 215 HB3 0.11 0.13 0.06 -0.04 1.99 2.24 3gniA1 GLU 215 HG2 0.26 -0.03 -0.11 -0.04 2.34 2.42 3gniA1 GLU 215 HG3 0.21 -0.03 0.03 -0.04 2.34 2.51 3gniA1 LYS 216 H 0.01 0.35 -0.43 -0.55 8.42 7.80 3gniA1 LYS 216 HA 0.09 0.03 0.43 -0.75 4.32 4.12 3gniA1 LYS 216 HB2 -0.06 0.28 0.13 -0.04 1.87 2.18 3gniA1 LYS 216 HB3 -0.01 -0.07 -0.02 -0.04 1.79 1.64 3gniA1 LYS 216 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.35 3gniA1 LYS 216 HG3 -0.03 0.10 0.04 -0.04 1.46 1.54 3gniA1 LYS 216 HD2 -0.10 0.02 0.03 -0.04 1.69 1.60 3gniA1 LYS 216 HD3 -0.05 -0.05 -0.01 -0.04 1.68 1.53 3gniA1 LYS 216 HE2 -0.05 -0.04 -0.02 -0.04 2.99 2.84 3gniA1 LYS 216 HE3 -0.06 0.09 -0.05 -0.04 2.99 2.93 3gniA1 LEU 217 H -0.03 0.37 -0.27 -0.55 8.37 7.90 3gniA1 LEU 217 HA -0.04 0.00 0.45 -0.75 4.35 4.01 3gniA1 LEU 217 HB2 -0.32 0.22 0.10 -0.04 1.64 1.61 3gniA1 LEU 217 HB3 -0.19 -0.05 -0.04 -0.04 1.64 1.32 3gniA1 LEU 217 HG 0.01 0.12 0.04 -0.04 1.64 1.77 3gniA1 LEU 217 HD13 -0.52 -0.02 -0.03 -0.04 0.93 0.31 3gniA1 LEU 217 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 3gniA1 LEU 218 H 0.04 0.39 -0.21 -0.55 8.37 8.03 3gniA1 LEU 218 HA -0.00 0.04 0.50 -0.75 4.35 4.13 3gniA1 LEU 218 HB2 0.05 0.16 0.07 -0.04 1.64 1.88 3gniA1 LEU 218 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.63 3gniA1 LEU 218 HG 0.22 0.17 -0.01 -0.04 1.64 1.98 3gniA1 LEU 218 HD13 0.30 -0.02 -0.06 -0.04 0.93 1.11 3gniA1 LEU 218 HD23 0.21 -0.01 -0.17 -0.04 0.89 0.88 3gniA1 HIS 219 H 0.11 0.22 -0.66 -0.55 8.41 7.53 3gniA1 HIS 219 HA 0.02 0.16 0.80 -0.75 4.63 4.86 3gniA1 HIS 219 HB2 0.01 0.08 0.06 -0.04 3.26 3.37 3gniA1 HIS 219 HB3 0.01 -0.09 0.09 -0.04 3.20 3.17 3gniA1 HIS 219 HD2 0.04 0.24 -0.09 -0.04 6.97 7.11 3gniA1 HIS 219 HE1 0.02 -0.04 -0.04 -0.04 7.75 7.64 3gniA1 SER 220 H 0.03 0.30 -0.42 -0.55 8.46 7.82 3gniA1 SER 220 HA 0.03 -0.01 0.29 -0.75 4.49 4.05 3gniA1 SER 220 HB2 -0.01 0.10 0.18 -0.04 3.95 4.18 3gniA1 SER 220 HB3 -0.02 0.05 0.09 -0.04 3.93 4.02 3gniA1 GLU 221 H 0.02 0.12 0.18 -0.55 8.60 8.38 3gniA1 GLU 221 HA 0.03 0.18 0.65 -0.75 4.29 4.40 3gniA1 GLU 221 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 3gniA1 GLU 221 HB3 0.02 -0.04 0.09 -0.04 1.99 2.02 3gniA1 GLU 221 HG2 0.03 0.03 0.08 -0.04 2.34 2.44 3gniA1 GLU 221 HG3 0.02 0.06 0.05 -0.04 2.34 2.43 3gniA1 ASN 222 H 0.01 0.06 -0.21 -0.55 8.53 7.84 3gniA1 ASN 222 HA 0.03 0.12 0.75 -0.75 4.76 4.90 3gniA1 ASN 222 HB2 0.01 0.11 0.08 -0.04 2.88 3.03 3gniA1 ASN 222 HB3 -0.01 0.00 0.14 -0.04 2.79 2.89 3gniA1 ASN 222 HD21 0.06 0.01 -0.02 -0.04 7.03 7.04 3gniA1 ASN 222 HD22 0.03 0.13 -0.02 -0.04 7.74 7.84 3gniA1 TYR 223 H 0.12 0.20 0.15 -0.55 8.29 8.21 3gniA1 TYR 223 HA -0.02 0.16 0.22 -0.75 4.56 4.16 3gniA1 TYR 223 HB2 -0.03 0.09 0.10 -0.04 3.06 3.18 3gniA1 TYR 223 HB3 -0.06 -0.03 0.15 -0.04 2.98 3.00 3gniA1 TYR 223 HD2 -0.04 0.01 -0.06 -0.04 7.15 7.02 3gniA1 TYR 223 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.74 3gniA1 VAL 224 H 0.02 0.08 -0.11 -0.55 8.24 7.68 3gniA1 VAL 224 HA -0.26 0.08 0.48 -0.75 4.13 3.68 3gniA1 VAL 224 HB 0.04 0.02 0.05 -0.04 2.12 2.19 3gniA1 VAL 224 HG13 0.09 0.02 -0.09 -0.04 0.97 0.95 3gniA1 VAL 224 HG23 -0.04 0.00 0.01 -0.04 0.95 0.89 3gniA1 THR 225 H -0.06 0.04 -0.18 -0.55 8.28 7.53 3gniA1 THR 225 HA -0.23 0.06 0.39 -0.75 4.39 3.86 3gniA1 THR 225 HB -0.06 0.08 0.12 -0.04 4.32 4.42 3gniA1 THR 225 HG23 -0.09 0.04 -0.06 -0.04 1.22 1.06 3gniA1 LYS 226 H -0.11 0.42 -0.25 -0.55 8.42 7.94 3gniA1 LYS 226 HA -0.07 0.16 0.36 -0.75 4.32 4.02 3gniA1 LYS 226 HB2 -0.04 0.12 0.02 -0.04 1.87 1.92 3gniA1 LYS 226 HB3 -0.11 -0.03 0.06 -0.04 1.79 1.67 3gniA1 LYS 226 HG2 -0.04 -0.10 -0.17 -0.04 1.46 1.11 3gniA1 LYS 226 HG3 -0.03 0.13 0.01 -0.04 1.46 1.53 3gniA1 LYS 226 HD2 -0.00 -0.10 -0.05 -0.04 1.69 1.49 3gniA1 LYS 226 HD3 -0.00 -0.07 -0.04 -0.04 1.68 1.54 3gniA1 LYS 226 HE2 -0.02 0.24 -0.10 -0.04 2.99 3.06 3gniA1 LYS 226 HE3 0.01 0.22 -0.13 -0.04 2.99 3.05 3gniA1 ARG 227 H -0.30 0.50 -0.06 -0.55 8.46 8.05 3gniA1 ARG 227 HA -0.13 0.02 0.43 -0.75 4.34 3.90 3gniA1 ARG 227 HB2 -0.60 -0.02 0.12 -0.04 1.90 1.35 3gniA1 ARG 227 HB3 -0.40 0.02 0.20 -0.04 1.80 1.58 3gniA1 ARG 227 HG2 -0.11 0.03 -0.22 -0.04 1.67 1.33 3gniA1 ARG 227 HG3 -0.10 -0.03 -0.07 -0.04 1.67 1.44 3gniA1 ARG 227 HD2 -0.15 -0.09 -0.04 -0.04 3.22 2.90 3gniA1 ARG 227 HD3 -0.21 0.00 -0.03 -0.04 3.22 2.94 3gniA1 GLN 228 H -0.22 0.80 -0.01 -0.55 8.47 8.49 3gniA1 GLN 228 HA -0.07 -0.01 0.37 -0.75 4.36 3.89 3gniA1 GLN 228 HB2 -0.59 0.14 0.11 -0.04 2.15 1.78 3gniA1 GLN 228 HB3 -0.86 -0.03 -0.09 -0.04 2.02 1.00 3gniA1 GLN 228 HG2 -0.18 -0.04 -0.01 -0.04 2.40 2.13 3gniA1 GLN 228 HG3 -0.21 -0.01 0.03 -0.04 2.39 2.16 3gniA1 GLN 228 HE21 -0.14 -0.00 -0.04 -0.04 6.97 6.75 3gniA1 GLN 228 HE22 -0.07 -0.02 -0.05 -0.04 7.69 7.52 3gniA1 SER 229 H -0.12 0.65 -0.15 -0.55 8.46 8.30 3gniA1 SER 229 HA 0.37 -0.02 0.34 -0.75 4.49 4.43 3gniA1 SER 229 HB2 -0.02 0.12 0.00 -0.04 3.95 4.02 3gniA1 SER 229 HB3 -0.12 -0.07 -0.05 -0.04 3.93 3.65 3gniA1 LEU 230 H 0.05 0.52 -0.26 -0.55 8.37 8.13 3gniA1 LEU 230 HA 0.17 0.03 0.41 -0.75 4.35 4.20 3gniA1 LEU 230 HB2 0.05 0.16 0.12 -0.04 1.64 1.93 3gniA1 LEU 230 HB3 0.04 0.04 0.08 -0.04 1.64 1.76 3gniA1 LEU 230 HG 0.09 0.02 -0.32 -0.04 1.64 1.39 3gniA1 LEU 230 HD13 0.12 -0.01 0.00 -0.04 0.93 0.99 3gniA1 LEU 230 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.85 3gniA1 LYS 231 H 0.06 0.40 -0.25 -0.55 8.42 8.08 3gniA1 LYS 231 HA -0.04 0.03 0.47 -0.75 4.32 4.02 3gniA1 LYS 231 HB2 0.02 0.06 0.12 -0.04 1.87 2.02 3gniA1 LYS 231 HB3 0.06 0.14 0.16 -0.04 1.79 2.11 3gniA1 LYS 231 HG2 0.02 -0.01 -0.18 -0.04 1.46 1.25 3gniA1 LYS 231 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.38 3gniA1 LYS 231 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.62 3gniA1 LYS 231 HD3 0.04 0.01 -0.03 -0.04 1.68 1.65 3gniA1 LYS 231 HE2 0.05 -0.03 -0.04 -0.04 2.99 2.92 3gniA1 LYS 231 HE3 0.05 0.01 -0.06 -0.04 2.99 2.96 3gniA1 LEU 232 H 0.19 0.60 -0.07 -0.55 8.37 8.55 3gniA1 LEU 232 HA 0.08 0.00 0.41 -0.75 4.35 4.09 3gniA1 LEU 232 HB2 0.31 0.00 0.06 -0.04 1.64 1.98 3gniA1 LEU 232 HB3 0.41 0.10 0.10 -0.04 1.64 2.20 3gniA1 LEU 232 HG 0.12 0.01 -0.22 -0.04 1.64 1.51 3gniA1 LEU 232 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 3gniA1 LEU 232 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.79 3gniA1 LEU 233 H 0.20 0.53 -0.27 -0.55 8.37 8.28 3gniA1 LEU 233 HA -0.06 -0.01 0.40 -0.75 4.35 3.92 3gniA1 LEU 233 HB2 0.18 0.09 0.10 -0.04 1.64 1.98 3gniA1 LEU 233 HB3 0.10 0.18 0.11 -0.04 1.64 1.99 3gniA1 LEU 233 HG -0.10 -0.02 -0.20 -0.04 1.64 1.28 3gniA1 LEU 233 HD13 -0.31 -0.02 -0.01 -0.04 0.93 0.55 3gniA1 LEU 233 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.90 3gniA1 GLY 234 H -0.01 0.48 -0.16 -0.55 8.43 8.19 3gniA1 GLY 234 HA2 0.11 0.03 0.39 -0.51 4.01 4.02 3gniA1 GLY 234 HA3 -0.20 0.07 0.23 -0.51 4.01 3.59 3gniA1 GLU 235 H -0.07 0.47 -0.22 -0.55 8.60 8.23 3gniA1 GLU 235 HA 0.05 0.01 0.42 -0.75 4.29 4.01 3gniA1 GLU 235 HB2 0.00 0.11 0.12 -0.04 2.09 2.28 3gniA1 GLU 235 HB3 0.01 -0.05 -0.01 -0.04 1.99 1.90 3gniA1 GLU 235 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 3gniA1 GLU 235 HG3 -0.11 0.02 -0.00 -0.04 2.34 2.20 3gniA1 LEU 236 H 0.00 0.50 -0.23 -0.55 8.37 8.10 3gniA1 LEU 236 HA 0.01 0.03 0.52 -0.75 4.35 4.15 3gniA1 LEU 236 HB2 -0.02 0.12 0.16 -0.04 1.64 1.86 3gniA1 LEU 236 HB3 0.00 -0.07 -0.04 -0.04 1.64 1.49 3gniA1 LEU 236 HG -0.02 0.17 -0.04 -0.04 1.64 1.71 3gniA1 LEU 236 HD13 -0.06 -0.03 -0.11 -0.04 0.93 0.69 3gniA1 LEU 236 HD23 -0.07 -0.03 -0.07 -0.04 0.89 0.68 3gniA1 LEU 237 H 0.00 0.54 -0.05 -0.55 8.37 8.31 3gniA1 LEU 237 HA -0.01 0.02 0.45 -0.75 4.35 4.06 3gniA1 LEU 237 HB2 0.02 0.09 0.07 -0.04 1.64 1.77 3gniA1 LEU 237 HB3 -0.05 -0.05 0.04 -0.04 1.64 1.55 3gniA1 LEU 237 HG -0.13 0.27 0.07 -0.04 1.64 1.81 3gniA1 LEU 237 HD13 -0.19 -0.02 -0.06 -0.04 0.93 0.62 3gniA1 LEU 237 HD23 -0.28 -0.03 -0.06 -0.04 0.89 0.47 3gniA1 LEU 238 H 0.09 0.41 -0.26 -0.55 8.37 8.06 3gniA1 LEU 238 HA 0.06 0.12 0.63 -0.75 4.35 4.41 3gniA1 LEU 238 HB2 0.18 0.13 0.07 -0.04 1.64 1.98 3gniA1 LEU 238 HB3 0.09 -0.10 0.08 -0.04 1.64 1.66 3gniA1 LEU 238 HG 0.01 -0.07 -0.00 -0.04 1.64 1.54 3gniA1 LEU 238 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 3gniA1 LEU 238 HD23 0.16 0.05 -0.03 -0.04 0.89 1.03 3gniA1 ASP 239 H 0.07 0.28 -0.57 -0.55 8.40 7.63 3gniA1 ASP 239 HA 0.08 0.05 0.68 -0.75 4.63 4.69 3gniA1 ASP 239 HB2 0.07 0.27 0.15 -0.04 2.71 3.16 3gniA1 ASP 239 HB3 0.09 0.03 0.11 -0.04 2.70 2.89 3gniA1 ARG 240 H 0.06 0.16 0.18 -0.55 8.46 8.31 3gniA1 ARG 240 HA 0.07 0.14 0.28 -0.75 4.34 4.06 3gniA1 ARG 240 HB2 -0.11 -0.00 0.04 -0.04 1.90 1.79 3gniA1 ARG 240 HB3 -0.03 0.08 0.12 -0.04 1.80 1.92 3gniA1 ARG 240 HG2 -0.22 -0.09 0.06 -0.04 1.67 1.39 3gniA1 ARG 240 HG3 -0.12 0.02 0.04 -0.04 1.67 1.56 3gniA1 ARG 240 HD2 -0.00 0.04 0.08 -0.04 3.22 3.29 3gniA1 ARG 240 HD3 0.03 0.06 0.21 -0.04 3.22 3.48 3gniA1 HIS 241 H 0.11 0.08 -0.17 -0.55 8.41 7.89 3gniA1 HIS 241 HA 0.05 0.05 0.46 -0.75 4.63 4.44 3gniA1 HIS 241 HB2 0.03 0.06 -0.01 -0.04 3.26 3.30 3gniA1 HIS 241 HB3 0.04 0.07 0.01 -0.04 3.20 3.28 3gniA1 HIS 241 HD2 0.03 -0.01 -0.06 -0.04 6.97 6.88 3gniA1 HIS 241 HE1 0.01 0.04 0.01 -0.04 7.75 7.77 3gniA1 ASN 242 H 0.14 0.56 -0.42 -0.55 8.53 8.26 3gniA1 ASN 242 HA 0.11 0.10 0.81 -0.75 4.76 5.01 3gniA1 ASN 242 HB2 0.07 0.36 0.14 -0.04 2.88 3.41 3gniA1 ASN 242 HB3 0.07 -0.15 0.15 -0.04 2.79 2.82 3gniA1 ASN 242 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.98 3gniA1 ASN 242 HD22 0.03 0.37 0.11 -0.04 7.74 8.21 3gniA1 PHE 243 H 0.21 0.39 -0.30 -0.55 8.34 8.09 3gniA1 PHE 243 HA -0.00 0.14 0.27 -0.75 4.62 4.28 3gniA1 PHE 243 HB2 -0.01 0.13 0.14 -0.04 3.15 3.36 3gniA1 PHE 243 HB3 -0.01 -0.05 0.08 -0.04 3.06 3.04 3gniA1 PHE 243 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.14 3gniA1 PHE 243 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.28 3gniA1 PHE 243 HZ -0.03 0.01 -0.03 -0.04 7.32 7.23 3gniA1 THR 244 H 0.13 0.14 -0.21 -0.55 8.28 7.79 3gniA1 THR 244 HA -0.11 0.09 0.44 -0.75 4.39 4.05 3gniA1 THR 244 HB 0.06 0.01 0.08 -0.04 4.32 4.43 3gniA1 THR 244 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 3gniA1 ILE 245 H 0.03 0.13 -0.15 -0.55 8.25 7.70 3gniA1 ILE 245 HA 0.06 0.03 0.46 -0.75 4.18 3.97 3gniA1 ILE 245 HB 0.09 0.16 0.14 -0.04 1.89 2.25 3gniA1 ILE 245 HG12 0.19 -0.01 -0.16 -0.04 1.49 1.46 3gniA1 ILE 245 HG13 0.17 -0.02 -0.08 -0.04 1.21 1.25 3gniA1 ILE 245 HG23 0.29 0.00 -0.14 -0.04 0.93 1.03 3gniA1 ILE 245 HD13 0.08 -0.01 0.08 -0.04 0.88 0.98 3gniA1 MET 246 H -0.05 0.71 -0.07 -0.55 8.47 8.50 3gniA1 MET 246 HA -0.08 -0.02 0.39 -0.75 4.52 4.06 3gniA1 MET 246 HB2 -0.06 0.08 0.12 -0.04 2.15 2.25 3gniA1 MET 246 HB3 -0.18 0.07 0.10 -0.04 2.03 1.98 3gniA1 MET 246 HG2 -0.17 -0.12 -0.20 -0.04 2.63 2.09 3gniA1 MET 246 HG3 -0.09 -0.02 -0.01 -0.04 2.56 2.40 3gniA1 MET 246 HE3 -0.51 -0.00 -0.09 -0.04 2.10 1.46 3gniA1 THR 247 H -0.33 0.46 -0.22 -0.55 8.28 7.65 3gniA1 THR 247 HA -0.28 0.06 0.38 -0.75 4.39 3.79 3gniA1 THR 247 HB -0.24 -0.04 0.00 -0.04 4.32 4.00 3gniA1 THR 247 HG23 -0.69 0.02 0.01 -0.04 1.22 0.52 3gniA1 LYS 248 H -0.18 0.41 -0.20 -0.55 8.42 7.90 3gniA1 LYS 248 HA -0.19 0.02 0.57 -0.75 4.32 3.97 3gniA1 LYS 248 HB2 -0.27 0.12 0.19 -0.04 1.87 1.86 3gniA1 LYS 248 HB3 -0.40 0.07 0.11 -0.04 1.79 1.52 3gniA1 LYS 248 HG2 -0.46 -0.05 -0.01 -0.04 1.46 0.89 3gniA1 LYS 248 HG3 -0.29 -0.02 0.06 -0.04 1.46 1.16 3gniA1 LYS 248 HD2 -0.48 0.03 0.02 -0.04 1.69 1.23 3gniA1 LYS 248 HD3 -1.57 -0.02 0.01 -0.04 1.68 0.05 3gniA1 LYS 248 HE2 -0.34 -0.04 0.00 -0.04 2.99 2.57 3gniA1 LYS 248 HE3 -0.24 -0.00 0.01 -0.04 2.99 2.72 3gniA1 TYR 249 H -0.00 0.54 -0.11 -0.55 8.29 8.17 3gniA1 TYR 249 HA -0.06 -0.04 0.26 -0.75 4.56 3.96 3gniA1 TYR 249 HB2 -0.27 0.03 0.08 -0.04 3.06 2.86 3gniA1 TYR 249 HB3 -0.22 0.13 0.13 -0.04 2.98 2.98 3gniA1 TYR 249 HD2 -0.48 0.03 -0.13 -0.04 7.15 6.53 3gniA1 TYR 249 HE2 0.20 0.00 -0.08 -0.04 6.85 6.94 3gniA1 ILE 250 H -0.22 0.55 -0.17 -0.55 8.25 7.86 3gniA1 ILE 250 HA -1.16 0.04 0.41 -0.75 4.18 2.72 3gniA1 ILE 250 HB -0.89 -0.04 0.08 -0.04 1.89 1.00 3gniA1 ILE 250 HG12 -0.28 0.25 0.03 -0.04 1.49 1.45 3gniA1 ILE 250 HG13 -0.27 0.05 -0.27 -0.04 1.21 0.68 3gniA1 ILE 250 HG23 -0.61 0.02 -0.07 -0.04 0.93 0.23 3gniA1 ILE 250 HD13 -0.22 -0.02 -0.11 -0.04 0.88 0.49 3gniA1 SER 251 H -0.19 0.38 -0.62 -0.55 8.46 7.49 3gniA1 SER 251 HA -0.08 0.09 0.85 -0.75 4.49 4.59 3gniA1 SER 251 HB2 -0.08 -0.16 0.17 -0.04 3.95 3.84 3gniA1 SER 251 HB3 -0.12 0.20 0.11 -0.04 3.93 4.07 3gniA1 LYS 252 H -0.11 0.37 -0.11 -0.55 8.42 8.02 3gniA1 LYS 252 HA -0.04 0.16 0.68 -0.75 4.32 4.38 3gniA1 LYS 252 HB2 -0.13 0.04 0.17 -0.04 1.87 1.91 3gniA1 LYS 252 HB3 -0.05 -0.12 0.05 -0.04 1.79 1.64 3gniA1 LYS 252 HG2 -0.11 0.24 0.04 -0.04 1.46 1.59 3gniA1 LYS 252 HG3 -0.04 -0.05 -0.00 -0.04 1.46 1.33 3gniA1 LYS 252 HD2 -0.03 -0.06 -0.01 -0.04 1.69 1.55 3gniA1 LYS 252 HD3 -0.06 0.04 -0.25 -0.04 1.68 1.38 3gniA1 LYS 252 HE2 -0.11 0.13 -0.02 -0.04 2.99 2.95 3gniA1 LYS 252 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.81 3gniA1 PRO 253 HA 0.01 0.12 0.38 -0.51 4.44 4.44 3gniA1 PRO 253 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 3gniA1 PRO 253 HB3 -0.01 0.12 0.02 -0.04 2.02 2.11 3gniA1 PRO 253 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.09 3gniA1 PRO 253 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 3gniA1 PRO 253 HD2 -0.02 0.10 0.30 -0.04 3.68 4.02 3gniA1 PRO 253 HD3 -0.01 0.23 0.18 -0.04 3.65 4.01 3gniA1 GLU 254 H -0.01 0.15 -0.15 -0.55 8.60 8.05 3gniA1 GLU 254 HA -0.01 0.07 0.36 -0.75 4.29 3.96 3gniA1 GLU 254 HB2 0.02 0.04 0.05 -0.04 2.09 2.16 3gniA1 GLU 254 HB3 0.00 0.01 0.07 -0.04 1.99 2.04 3gniA1 GLU 254 HG2 -0.01 0.05 -0.14 -0.04 2.34 2.19 3gniA1 GLU 254 HG3 0.02 0.05 -0.05 -0.04 2.34 2.31 3gniA1 ASN 255 H -0.04 0.25 -0.36 -0.55 8.53 7.83 3gniA1 ASN 255 HA -0.01 0.08 0.62 -0.75 4.76 4.70 3gniA1 ASN 255 HB2 -0.06 0.21 0.11 -0.04 2.88 3.11 3gniA1 ASN 255 HB3 -0.22 -0.01 -0.02 -0.04 2.79 2.50 3gniA1 ASN 255 HD21 -0.42 -0.09 0.04 -0.04 7.03 6.52 3gniA1 ASN 255 HD22 -0.69 0.61 0.24 -0.04 7.74 7.86 3gniA1 LEU 256 H -0.03 0.34 -0.07 -0.55 8.37 8.06 3gniA1 LEU 256 HA -0.86 0.06 0.52 -0.75 4.35 3.31 3gniA1 LEU 256 HB2 -0.15 0.06 0.07 -0.04 1.64 1.58 3gniA1 LEU 256 HB3 -0.09 0.10 0.12 -0.04 1.64 1.73 3gniA1 LEU 256 HG -0.10 -0.03 -0.20 -0.04 1.64 1.27 3gniA1 LEU 256 HD13 -0.34 -0.01 -0.01 -0.04 0.93 0.53 3gniA1 LEU 256 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 3gniA1 LYS 257 H -0.07 0.53 -0.08 -0.55 8.42 8.25 3gniA1 LYS 257 HA -0.06 0.04 0.37 -0.75 4.32 3.92 3gniA1 LYS 257 HB2 -0.03 0.04 0.06 -0.04 1.87 1.91 3gniA1 LYS 257 HB3 -0.01 0.10 0.11 -0.04 1.79 1.95 3gniA1 LYS 257 HG2 -0.01 -0.01 -0.19 -0.04 1.46 1.21 3gniA1 LYS 257 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.38 3gniA1 LYS 257 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 3gniA1 LYS 257 HD3 0.02 0.03 -0.03 -0.04 1.68 1.65 3gniA1 LYS 257 HE2 0.01 0.01 -0.06 -0.04 2.99 2.90 3gniA1 LYS 257 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 3gniA1 LEU 258 H -0.02 0.40 -0.24 -0.55 8.37 7.96 3gniA1 LEU 258 HA -0.02 -0.01 0.34 -0.75 4.35 3.92 3gniA1 LEU 258 HB2 0.04 0.03 0.12 -0.04 1.64 1.79 3gniA1 LEU 258 HB3 0.03 0.11 0.15 -0.04 1.64 1.89 3gniA1 LEU 258 HG -0.04 -0.03 -0.21 -0.04 1.64 1.32 3gniA1 LEU 258 HD13 -0.28 0.01 -0.05 -0.04 0.93 0.57 3gniA1 LEU 258 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.90 3gniA1 MET 259 H -0.07 0.52 -0.17 -0.55 8.47 8.20 3gniA1 MET 259 HA 0.01 -0.01 0.45 -0.75 4.52 4.23 3gniA1 MET 259 HB2 -0.20 0.08 0.13 -0.04 2.15 2.13 3gniA1 MET 259 HB3 0.05 -0.03 0.00 -0.04 2.03 2.01 3gniA1 MET 259 HG2 0.06 0.26 0.06 -0.04 2.63 2.97 3gniA1 MET 259 HG3 0.14 -0.04 -0.10 -0.04 2.56 2.52 3gniA1 MET 259 HE3 0.23 0.01 -0.04 -0.04 2.10 2.25 3gniA1 MET 260 H -0.11 0.67 -0.14 -0.55 8.47 8.35 3gniA1 MET 260 HA -0.34 0.01 0.43 -0.75 4.52 3.86 3gniA1 MET 260 HB2 -0.11 0.16 0.17 -0.04 2.15 2.33 3gniA1 MET 260 HB3 -0.19 -0.06 -0.04 -0.04 2.03 1.70 3gniA1 MET 260 HG2 -0.23 -0.04 -0.01 -0.04 2.63 2.31 3gniA1 MET 260 HG3 0.04 0.02 0.00 -0.04 2.56 2.58 3gniA1 MET 260 HE3 -0.08 -0.01 -0.06 -0.04 2.10 1.91 3gniA1 ASN 261 H -0.09 0.57 -0.12 -0.55 8.53 8.35 3gniA1 ASN 261 HA -0.09 0.02 0.48 -0.75 4.76 4.42 3gniA1 ASN 261 HB2 -0.04 0.13 0.14 -0.04 2.88 3.08 3gniA1 ASN 261 HB3 -0.02 -0.06 -0.05 -0.04 2.79 2.61 3gniA1 ASN 261 HD21 -0.01 -0.06 -0.08 -0.04 7.03 6.84 3gniA1 ASN 261 HD22 0.01 -0.01 -0.11 -0.04 7.74 7.59 3gniA1 LEU 262 H -0.04 0.67 -0.05 -0.55 8.37 8.41 3gniA1 LEU 262 HA 0.01 -0.04 0.47 -0.75 4.35 4.03 3gniA1 LEU 262 HB2 0.01 0.11 0.15 -0.04 1.64 1.87 3gniA1 LEU 262 HB3 0.04 -0.08 0.04 -0.04 1.64 1.59 3gniA1 LEU 262 HG -0.04 0.12 0.06 -0.04 1.64 1.74 3gniA1 LEU 262 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 3gniA1 LEU 262 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.84 3gniA1 LEU 263 H -0.10 0.40 -0.52 -0.55 8.37 7.61 3gniA1 LEU 263 HA 0.09 0.00 0.61 -0.75 4.35 4.29 3gniA1 LEU 263 HB2 -0.38 0.38 0.12 -0.04 1.64 1.72 3gniA1 LEU 263 HB3 -0.31 -0.08 0.03 -0.04 1.64 1.24 3gniA1 LEU 263 HG -0.22 0.12 -0.06 -0.04 1.64 1.44 3gniA1 LEU 263 HD13 -1.00 -0.03 -0.03 -0.04 0.93 -0.17 3gniA1 LEU 263 HD23 -0.13 -0.00 -0.01 -0.04 0.89 0.72 3gniA1 ARG 264 H -0.03 0.50 -0.42 -0.55 8.46 7.95 3gniA1 ARG 264 HA 0.15 0.16 0.82 -0.75 4.34 4.72 3gniA1 ARG 264 HB2 -0.04 0.10 0.10 -0.04 1.90 2.02 3gniA1 ARG 264 HB3 0.03 -0.10 0.15 -0.04 1.80 1.84 3gniA1 ARG 264 HG2 0.00 0.03 -0.08 -0.04 1.67 1.57 3gniA1 ARG 264 HG3 -0.27 0.09 -0.09 -0.04 1.67 1.35 3gniA1 ARG 264 HD2 -0.06 -0.03 -0.01 -0.04 3.22 3.08 3gniA1 ARG 264 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 3gniA1 ASP 265 H 0.07 0.25 -0.32 -0.55 8.40 7.86 3gniA1 ASP 265 HA 0.06 0.01 0.45 -0.75 4.63 4.39 3gniA1 ASP 265 HB2 0.06 0.15 0.14 -0.04 2.71 3.03 3gniA1 ASP 265 HB3 0.10 0.01 -0.03 -0.04 2.70 2.75 3gniA1 LYS 266 H 0.06 0.08 0.15 -0.55 8.42 8.16 3gniA1 LYS 266 HA 0.06 0.21 0.54 -0.75 4.32 4.38 3gniA1 LYS 266 HB2 0.03 -0.03 0.07 -0.04 1.87 1.90 3gniA1 LYS 266 HB3 0.04 0.06 0.11 -0.04 1.79 1.96 3gniA1 LYS 266 HG2 0.04 0.04 0.11 -0.04 1.46 1.61 3gniA1 LYS 266 HG3 0.06 -0.09 0.05 -0.04 1.46 1.44 3gniA1 LYS 266 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 3gniA1 LYS 266 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 3gniA1 LYS 266 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 3gniA1 LYS 266 HE3 0.02 0.04 0.03 -0.04 2.99 3.03 3gniA1 SER 267 H 0.10 0.05 -0.14 -0.55 8.46 7.93 3gniA1 SER 267 HA 0.09 0.09 0.61 -0.75 4.49 4.53 3gniA1 SER 267 HB2 0.27 0.08 0.09 -0.04 3.95 4.34 3gniA1 SER 267 HB3 0.17 0.06 0.13 -0.04 3.93 4.25 3gniA1 ARG 268 H 0.06 0.19 0.21 -0.55 8.46 8.36 3gniA1 ARG 268 HA 0.07 0.18 0.44 -0.75 4.34 4.29 3gniA1 ARG 268 HB2 -0.00 0.10 0.15 -0.04 1.90 2.10 3gniA1 ARG 268 HB3 0.00 -0.08 0.16 -0.04 1.80 1.84 3gniA1 ARG 268 HG2 -0.10 -0.01 -0.19 -0.04 1.67 1.33 3gniA1 ARG 268 HG3 -0.11 0.04 0.04 -0.04 1.67 1.60 3gniA1 ARG 268 HD2 -0.08 0.03 0.02 -0.04 3.22 3.15 3gniA1 ARG 268 HD3 -0.07 -0.03 0.00 -0.04 3.22 3.09 3gniA1 ASN 269 H 0.09 0.06 -0.09 -0.55 8.53 8.05 3gniA1 ASN 269 HA 0.12 0.10 0.44 -0.75 4.76 4.67 3gniA1 ASN 269 HB2 0.14 -0.06 0.06 -0.04 2.88 2.98 3gniA1 ASN 269 HB3 0.09 0.07 -0.02 -0.04 2.79 2.88 3gniA1 ASN 269 HD21 0.08 0.04 0.01 -0.04 7.03 7.12 3gniA1 ASN 269 HD22 0.22 -0.00 0.02 -0.04 7.74 7.93 3gniA1 ILE 270 H 0.12 0.00 -0.22 -0.55 8.25 7.60 3gniA1 ILE 270 HA 0.06 0.04 0.42 -0.75 4.18 3.95 3gniA1 ILE 270 HB 0.11 0.06 0.09 -0.04 1.89 2.11 3gniA1 ILE 270 HG12 0.04 -0.14 0.04 -0.04 1.49 1.39 3gniA1 ILE 270 HG13 0.04 0.03 0.02 -0.04 1.21 1.25 3gniA1 ILE 270 HG23 0.06 0.06 -0.11 -0.04 0.93 0.90 3gniA1 ILE 270 HD13 -0.12 0.03 -0.08 -0.04 0.88 0.66 3gniA1 GLN 271 H 0.18 0.52 -0.15 -0.55 8.47 8.47 3gniA1 GLN 271 HA 0.22 0.19 0.43 -0.75 4.36 4.44 3gniA1 GLN 271 HB2 0.49 0.03 0.13 -0.04 2.15 2.76 3gniA1 GLN 271 HB3 0.24 0.08 0.02 -0.04 2.02 2.32 3gniA1 GLN 271 HG2 0.20 0.06 0.19 -0.04 2.40 2.80 3gniA1 GLN 271 HG3 0.31 -0.06 0.02 -0.04 2.39 2.62 3gniA1 GLN 271 HE21 0.17 -0.03 -0.15 -0.04 6.97 6.92 3gniA1 GLN 271 HE22 0.18 -0.01 -0.24 -0.04 7.69 7.59 3gniA1 PHE 272 H 0.33 0.38 -0.28 -0.55 8.34 8.21 3gniA1 PHE 272 HA 0.29 0.06 0.54 -0.75 4.62 4.75 3gniA1 PHE 272 HB2 -0.08 0.05 0.11 -0.04 3.15 3.20 3gniA1 PHE 272 HB3 0.02 0.09 0.15 -0.04 3.06 3.28 3gniA1 PHE 272 HD2 -0.22 0.03 -0.01 -0.04 7.28 7.04 3gniA1 PHE 272 HE2 -0.59 -0.01 -0.02 -0.04 7.38 6.73 3gniA1 PHE 272 HZ -0.13 -0.07 -0.01 -0.04 7.32 7.07 3gniA1 GLU 273 H 0.20 0.50 -0.02 -0.55 8.60 8.73 3gniA1 GLU 273 HA -0.00 0.02 0.60 -0.75 4.29 4.16 3gniA1 GLU 273 HB2 0.08 0.09 0.09 -0.04 2.09 2.31 3gniA1 GLU 273 HB3 0.04 -0.02 -0.15 -0.04 1.99 1.82 3gniA1 GLU 273 HG2 0.02 -0.04 0.01 -0.04 2.34 2.29 3gniA1 GLU 273 HG3 0.12 0.01 0.02 -0.04 2.34 2.45 3gniA1 ALA 274 H 0.17 0.60 -0.17 -0.55 8.40 8.45 3gniA1 ALA 274 HA 0.14 0.01 0.58 -0.75 4.34 4.32 3gniA1 ALA 274 HB3 0.11 0.08 -0.04 -0.04 1.41 1.53 3gniA1 PHE 275 H 0.39 0.47 -0.21 -0.55 8.34 8.44 3gniA1 PHE 275 HA 0.23 0.01 0.41 -0.75 4.62 4.52 3gniA1 PHE 275 HB2 0.52 0.10 0.16 -0.04 3.15 3.88 3gniA1 PHE 275 HB3 0.24 0.19 0.19 -0.04 3.06 3.64 3gniA1 PHE 275 HD2 0.22 0.03 -0.11 -0.04 7.28 7.38 3gniA1 PHE 275 HE2 0.28 -0.01 -0.06 -0.04 7.38 7.54 3gniA1 PHE 275 HZ 0.16 -0.05 -0.21 -0.04 7.32 7.18 3gniA1 HIS 276 H 0.26 0.35 -0.28 -0.55 8.41 8.20 3gniA1 HIS 276 HA 0.06 -0.01 0.31 -0.75 4.63 4.23 3gniA1 HIS 276 HB2 -0.06 -0.00 0.11 -0.04 3.26 3.27 3gniA1 HIS 276 HB3 0.03 0.22 0.07 -0.04 3.20 3.48 3gniA1 HIS 276 HD2 0.04 0.02 -0.19 -0.04 6.97 6.80 3gniA1 HIS 276 HE1 0.04 -0.04 -0.07 -0.04 7.75 7.64 3gniA1 VAL 277 H 0.21 0.31 -0.45 -0.55 8.24 7.76 3gniA1 VAL 277 HA 0.21 0.13 0.75 -0.75 4.13 4.47 3gniA1 VAL 277 HB 0.23 0.08 0.12 -0.04 2.12 2.50 3gniA1 VAL 277 HG13 0.42 -0.02 -0.12 -0.04 0.97 1.20 3gniA1 VAL 277 HG23 0.15 0.03 -0.06 -0.04 0.95 1.03 3gniA1 PHE 278 H 0.24 0.71 0.09 -0.55 8.34 8.83 3gniA1 PHE 278 HA -0.03 -0.02 0.38 -0.75 4.62 4.20 3gniA1 PHE 278 HB2 -0.08 0.01 -0.03 -0.04 3.15 3.01 3gniA1 PHE 278 HB3 -0.11 0.06 0.12 -0.04 3.06 3.10 3gniA1 PHE 278 HD2 -0.23 0.00 -0.12 -0.04 7.28 6.89 3gniA1 PHE 278 HE2 -0.07 -0.00 -0.10 -0.04 7.38 7.17 3gniA1 PHE 278 HZ -0.05 0.01 -0.09 -0.04 7.32 7.15 3gniA1 LYS 279 H -0.13 0.72 -0.18 -0.55 8.42 8.28 3gniA1 LYS 279 HA -0.29 -0.00 0.26 -0.75 4.32 3.54 3gniA1 LYS 279 HB2 -0.16 -0.06 0.01 -0.04 1.87 1.62 3gniA1 LYS 279 HB3 -0.68 0.05 0.02 -0.04 1.79 1.14 3gniA1 LYS 279 HG2 -0.15 0.18 -0.11 -0.04 1.46 1.33 3gniA1 LYS 279 HG3 -0.11 -0.02 -0.24 -0.04 1.46 1.05 3gniA1 LYS 279 HD2 -0.04 -0.07 -0.07 -0.04 1.69 1.47 3gniA1 LYS 279 HD3 -0.08 -0.05 -0.11 -0.04 1.68 1.40 3gniA1 LYS 279 HE2 -0.43 0.24 0.07 -0.04 2.99 2.83 3gniA1 LYS 279 HE3 -0.19 -0.02 -0.04 -0.04 2.99 2.70 3gniA1 VAL 280 H 0.02 0.43 -0.63 -0.55 8.24 7.51 3gniA1 VAL 280 HA -0.03 0.02 0.38 -0.75 4.13 3.74 3gniA1 VAL 280 HB 0.00 0.15 0.09 -0.04 2.12 2.31 3gniA1 VAL 280 HG13 -0.09 -0.01 -0.11 -0.04 0.97 0.72 3gniA1 VAL 280 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 3gniA1 PHE 281 H 0.26 0.32 -0.03 -0.55 8.34 8.34 3gniA1 PHE 281 HA -0.10 0.05 0.44 -0.75 4.62 4.26 3gniA1 PHE 281 HB2 -0.36 0.18 0.13 -0.04 3.15 3.07 3gniA1 PHE 281 HB3 -0.18 -0.03 -0.01 -0.04 3.06 2.79 3gniA1 PHE 281 HD2 -0.06 0.14 0.04 -0.04 7.28 7.36 3gniA1 PHE 281 HE2 0.05 -0.01 -0.13 -0.04 7.38 7.25 3gniA1 PHE 281 HZ -0.05 -0.04 -0.26 -0.04 7.32 6.93 3gniA1 VAL 282 H -0.19 0.23 -0.44 -0.55 8.24 7.29 3gniA1 VAL 282 HA -0.11 0.13 0.52 -0.75 4.13 3.91 3gniA1 VAL 282 HB -0.25 0.04 0.00 -0.04 2.12 1.87 3gniA1 VAL 282 HG13 -0.12 -0.00 -0.09 -0.04 0.97 0.71 3gniA1 VAL 282 HG23 -0.64 0.02 -0.10 -0.04 0.95 0.19 3gniA1 ALA 283 H -0.04 0.41 -0.02 -0.55 8.40 8.21 3gniA1 ALA 283 HA 0.12 0.02 0.42 -0.75 4.34 4.14 3gniA1 ALA 283 HB3 0.13 -0.02 0.07 -0.04 1.41 1.55 3gniA1 ASN 284 H -0.03 0.23 -0.59 -0.55 8.53 7.59 3gniA1 ASN 284 HA -0.00 -0.01 0.37 -0.75 4.76 4.37 3gniA1 ASN 284 HB2 -0.08 0.13 0.04 -0.04 2.88 2.92 3gniA1 ASN 284 HB3 -0.06 0.21 -0.00 -0.04 2.79 2.90 3gniA1 ASN 284 HD21 -0.08 0.07 -0.30 -0.04 7.03 6.67 3gniA1 ASN 284 HD22 -0.08 0.11 -0.11 -0.04 7.74 7.62 3gniA1 PRO 285 HA 0.00 0.18 0.53 -0.51 4.44 4.64 3gniA1 PRO 285 HB2 0.01 -0.03 -0.03 -0.04 2.28 2.19 3gniA1 PRO 285 HB3 0.02 0.02 0.11 -0.04 2.02 2.14 3gniA1 PRO 285 HG2 0.04 -0.04 0.06 -0.04 2.03 2.05 3gniA1 PRO 285 HG3 0.04 0.08 0.10 -0.04 2.03 2.22 3gniA1 PRO 285 HD2 0.02 -0.01 0.17 -0.04 3.68 3.82 3gniA1 PRO 285 HD3 0.03 0.23 0.26 -0.04 3.65 4.13 3gniA1 ASN 286 H -0.01 0.10 -0.29 -0.55 8.53 7.79 3gniA1 ASN 286 HA -0.01 0.22 0.82 -0.75 4.76 5.04 3gniA1 ASN 286 HB2 -0.02 -0.00 0.10 -0.04 2.88 2.92 3gniA1 ASN 286 HB3 -0.02 -0.02 0.10 -0.04 2.79 2.81 3gniA1 ASN 286 HD21 0.01 -0.03 -0.10 -0.04 7.03 6.87 3gniA1 ASN 286 HD22 -0.00 0.08 -0.06 -0.04 7.74 7.71 3gniA1 LYS 287 H -0.02 0.27 -0.34 -0.55 8.42 7.78 3gniA1 LYS 287 HA -0.04 0.04 0.44 -0.75 4.32 4.00 3gniA1 LYS 287 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.86 3gniA1 LYS 287 HB3 -0.02 -0.07 -0.02 -0.04 1.79 1.64 3gniA1 LYS 287 HG2 -0.03 0.05 0.04 -0.04 1.46 1.49 3gniA1 LYS 287 HG3 -0.03 0.24 -0.04 -0.04 1.46 1.58 3gniA1 LYS 287 HD2 -0.02 -0.17 -0.06 -0.04 1.69 1.40 3gniA1 LYS 287 HD3 -0.04 0.13 0.07 -0.04 1.68 1.81 3gniA1 LYS 287 HE2 -0.03 -0.10 0.01 -0.04 2.99 2.83 3gniA1 LYS 287 HE3 -0.03 -0.10 -0.02 -0.04 2.99 2.80 3gniA1 THR 288 H -0.03 0.15 0.24 -0.55 8.28 8.08 3gniA1 THR 288 HA -0.02 0.13 0.54 -0.75 4.39 4.28 3gniA1 THR 288 HB -0.03 -0.09 0.21 -0.04 4.32 4.37 3gniA1 THR 288 HG23 -0.05 0.04 0.14 -0.04 1.22 1.31 3gniA1 GLN 289 H -0.02 0.15 0.20 -0.55 8.47 8.25 3gniA1 GLN 289 HA -0.01 0.12 0.40 -0.75 4.36 4.12 3gniA1 GLN 289 HB2 -0.01 0.03 0.19 -0.04 2.15 2.31 3gniA1 GLN 289 HB3 -0.01 0.03 0.13 -0.04 2.02 2.12 3gniA1 GLN 289 HG2 -0.01 0.01 0.04 -0.04 2.40 2.40 3gniA1 GLN 289 HG3 -0.01 -0.02 -0.03 -0.04 2.39 2.28 3gniA1 GLN 289 HE21 -0.01 0.08 -0.00 -0.04 6.97 7.00 3gniA1 GLN 289 HE22 -0.01 -0.05 0.01 -0.04 7.69 7.60 3gniA1 PRO 290 HA -0.01 0.07 0.43 -0.51 4.44 4.42 3gniA1 PRO 290 HB2 -0.01 0.09 0.00 -0.04 2.28 2.32 3gniA1 PRO 290 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 3gniA1 PRO 290 HG2 -0.01 0.09 0.10 -0.04 2.03 2.17 3gniA1 PRO 290 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 3gniA1 PRO 290 HD2 -0.02 0.12 0.02 -0.04 3.68 3.76 3gniA1 PRO 290 HD3 -0.01 0.05 0.20 -0.04 3.65 3.85 3gniA1 ILE 291 H -0.00 0.18 -0.49 -0.55 8.25 7.39 3gniA1 ILE 291 HA 0.02 0.04 0.48 -0.75 4.18 3.96 3gniA1 ILE 291 HB 0.00 0.07 0.10 -0.04 1.89 2.02 3gniA1 ILE 291 HG12 0.01 -0.04 -0.20 -0.04 1.49 1.23 3gniA1 ILE 291 HG13 0.02 0.17 0.01 -0.04 1.21 1.37 3gniA1 ILE 291 HG23 0.03 0.03 -0.13 -0.04 0.93 0.82 3gniA1 ILE 291 HD13 0.15 -0.01 -0.31 -0.04 0.88 0.67 3gniA1 LEU 292 H -0.01 0.61 -0.01 -0.55 8.37 8.42 3gniA1 LEU 292 HA -0.01 0.06 0.37 -0.75 4.35 4.02 3gniA1 LEU 292 HB2 -0.01 0.23 0.04 -0.04 1.64 1.85 3gniA1 LEU 292 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.60 3gniA1 LEU 292 HG -0.01 -0.02 0.00 -0.04 1.64 1.57 3gniA1 LEU 292 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 3gniA1 LEU 292 HD23 -0.01 0.04 -0.03 -0.04 0.89 0.84 3gniA1 ASP 293 H -0.01 0.67 -0.14 -0.55 8.40 8.38 3gniA1 ASP 293 HA -0.01 0.02 0.43 -0.75 4.63 4.32 3gniA1 ASP 293 HB2 -0.01 0.08 0.10 -0.04 2.71 2.84 3gniA1 ASP 293 HB3 -0.01 -0.05 -0.02 -0.04 2.70 2.59 3gniA1 ILE 294 H -0.00 0.37 -0.31 -0.55 8.25 7.76 3gniA1 ILE 294 HA -0.01 0.00 0.46 -0.75 4.18 3.88 3gniA1 ILE 294 HB -0.01 0.16 0.16 -0.04 1.89 2.16 3gniA1 ILE 294 HG12 -0.01 -0.06 0.02 -0.04 1.49 1.39 3gniA1 ILE 294 HG13 -0.01 0.10 0.08 -0.04 1.21 1.35 3gniA1 ILE 294 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.71 3gniA1 ILE 294 HD13 -0.02 -0.04 0.02 -0.04 0.88 0.80 3gniA1 LEU 295 H -0.00 0.45 -0.15 -0.55 8.37 8.12 3gniA1 LEU 295 HA 0.02 0.04 0.45 -0.75 4.35 4.10 3gniA1 LEU 295 HB2 -0.01 0.09 0.10 -0.04 1.64 1.79 3gniA1 LEU 295 HB3 0.00 0.00 -0.01 -0.04 1.64 1.60 3gniA1 LEU 295 HG -0.00 0.12 -0.01 -0.04 1.64 1.71 3gniA1 LEU 295 HD13 -0.04 0.00 -0.10 -0.04 0.93 0.75 3gniA1 LEU 295 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 3gniA1 LEU 296 H -0.00 0.57 -0.06 -0.55 8.37 8.33 3gniA1 LEU 296 HA 0.00 0.09 0.50 -0.75 4.35 4.19 3gniA1 LEU 296 HB2 -0.00 0.06 0.09 -0.04 1.64 1.74 3gniA1 LEU 296 HB3 -0.00 -0.06 -0.03 -0.04 1.64 1.50 3gniA1 LEU 296 HG -0.01 0.03 -0.03 -0.04 1.64 1.60 3gniA1 LEU 296 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.75 3gniA1 LEU 296 HD23 -0.00 -0.02 -0.22 -0.04 0.89 0.61 3gniA1 LYS 297 H -0.00 0.42 -0.30 -0.55 8.42 7.98 3gniA1 LYS 297 HA -0.00 0.00 0.45 -0.75 4.32 4.01 3gniA1 LYS 297 HB2 -0.01 0.21 0.18 -0.04 1.87 2.21 3gniA1 LYS 297 HB3 -0.01 0.09 0.10 -0.04 1.79 1.93 3gniA1 LYS 297 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 3gniA1 LYS 297 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 3gniA1 LYS 297 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.65 3gniA1 LYS 297 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 3gniA1 LYS 297 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3gniA1 LYS 297 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 3gniA1 ASN 298 H -0.00 0.41 -0.36 -0.55 8.53 8.03 3gniA1 ASN 298 HA -0.01 0.09 0.77 -0.75 4.76 4.86 3gniA1 ASN 298 HB2 -0.01 0.18 0.08 -0.04 2.88 3.10 3gniA1 ASN 298 HB3 -0.03 -0.13 0.15 -0.04 2.79 2.74 3gniA1 ASN 298 HD21 -0.02 -0.07 -0.06 -0.04 7.03 6.83 3gniA1 ASN 298 HD22 -0.02 0.47 0.08 -0.04 7.74 8.23 3gniA1 GLN 299 H 0.01 0.37 -0.41 -0.55 8.47 7.89 3gniA1 GLN 299 HA 0.02 0.12 0.30 -0.75 4.36 4.05 3gniA1 GLN 299 HB2 0.01 0.12 0.22 -0.04 2.15 2.45 3gniA1 GLN 299 HB3 0.01 -0.12 0.15 -0.04 2.02 2.01 3gniA1 GLN 299 HG2 0.01 -0.12 -0.19 -0.04 2.40 2.06 3gniA1 GLN 299 HG3 0.01 0.12 -0.01 -0.04 2.39 2.47 3gniA1 GLN 299 HE21 -0.00 0.23 0.13 -0.04 6.97 7.28 3gniA1 GLN 299 HE22 -0.00 0.63 0.30 -0.04 7.69 8.57 3gniA1 ALA 300 H 0.01 0.16 -0.06 -0.55 8.40 7.97 3gniA1 ALA 300 HA 0.02 0.09 0.46 -0.75 4.34 4.17 3gniA1 ALA 300 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 3gniA1 LYS 301 H 0.01 0.12 -0.31 -0.55 8.42 7.69 3gniA1 LYS 301 HA 0.04 0.03 0.41 -0.75 4.32 4.04 3gniA1 LYS 301 HB2 -0.02 0.12 0.04 -0.04 1.87 1.97 3gniA1 LYS 301 HB3 0.01 -0.01 0.05 -0.04 1.79 1.79 3gniA1 LYS 301 HG2 0.01 -0.06 -0.00 -0.04 1.46 1.37 3gniA1 LYS 301 HG3 -0.00 0.02 0.05 -0.04 1.46 1.49 3gniA1 LYS 301 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.65 3gniA1 LYS 301 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 3gniA1 LYS 301 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 3gniA1 LYS 301 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3gniA1 LEU 302 H 0.02 0.75 -0.06 -0.55 8.37 8.53 3gniA1 LEU 302 HA 0.04 -0.00 0.43 -0.75 4.35 4.07 3gniA1 LEU 302 HB2 0.06 0.17 0.10 -0.04 1.64 1.93 3gniA1 LEU 302 HB3 0.11 -0.04 -0.06 -0.04 1.64 1.62 3gniA1 LEU 302 HG -0.02 -0.01 0.02 -0.04 1.64 1.59 3gniA1 LEU 302 HD13 0.09 0.02 -0.09 -0.04 0.93 0.91 3gniA1 LEU 302 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 3gniA1 ILE 303 H 0.06 0.52 -0.08 -0.55 8.25 8.19 3gniA1 ILE 303 HA 0.08 0.02 0.43 -0.75 4.18 3.95 3gniA1 ILE 303 HB 0.04 0.05 0.13 -0.04 1.89 2.08 3gniA1 ILE 303 HG12 0.04 0.00 0.05 -0.04 1.49 1.54 3gniA1 ILE 303 HG13 0.04 0.12 0.10 -0.04 1.21 1.43 3gniA1 ILE 303 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 3gniA1 ILE 303 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 3gniA1 GLU 304 H 0.07 0.45 -0.23 -0.55 8.60 8.33 3gniA1 GLU 304 HA 0.05 0.01 0.44 -0.75 4.29 4.04 3gniA1 GLU 304 HB2 0.05 0.03 0.11 -0.04 2.09 2.24 3gniA1 GLU 304 HB3 0.08 0.09 0.14 -0.04 1.99 2.25 3gniA1 GLU 304 HG2 0.05 -0.04 -0.03 -0.04 2.34 2.28 3gniA1 GLU 304 HG3 0.05 0.00 -0.16 -0.04 2.34 2.19 3gniA1 PHE 305 H 0.20 0.66 -0.04 -0.55 8.34 8.60 3gniA1 PHE 305 HA 0.03 -0.03 0.38 -0.75 4.62 4.25 3gniA1 PHE 305 HB2 -0.03 0.03 0.11 -0.04 3.15 3.21 3gniA1 PHE 305 HB3 -0.06 0.07 0.17 -0.04 3.06 3.21 3gniA1 PHE 305 HD2 -0.12 -0.01 -0.11 -0.04 7.28 7.00 3gniA1 PHE 305 HE2 -0.48 -0.02 -0.05 -0.04 7.38 6.79 3gniA1 PHE 305 HZ -0.20 0.29 -0.00 -0.04 7.32 7.36 3gniA1 LEU 306 H 0.19 0.69 -0.12 -0.55 8.37 8.58 3gniA1 LEU 306 HA 0.10 -0.00 0.42 -0.75 4.35 4.11 3gniA1 LEU 306 HB2 0.14 0.12 0.10 -0.04 1.64 1.96 3gniA1 LEU 306 HB3 0.16 -0.02 0.02 -0.04 1.64 1.75 3gniA1 LEU 306 HG 0.25 0.01 0.02 -0.04 1.64 1.87 3gniA1 LEU 306 HD13 0.23 -0.02 -0.18 -0.04 0.93 0.92 3gniA1 LEU 306 HD23 0.36 -0.02 -0.01 -0.04 0.89 1.17 3gniA1 SER 307 H 0.05 0.44 -0.25 -0.55 8.46 8.15 3gniA1 SER 307 HA 0.01 0.03 0.54 -0.75 4.49 4.32 3gniA1 SER 307 HB2 0.02 0.17 0.14 -0.04 3.95 4.24 3gniA1 SER 307 HB3 0.01 -0.10 0.03 -0.04 3.93 3.82 3gniA1 LYS 308 H -0.04 0.41 -0.37 -0.55 8.42 7.86 3gniA1 LYS 308 HA -0.03 0.12 0.83 -0.75 4.32 4.49 3gniA1 LYS 308 HB2 -0.05 0.14 0.08 -0.04 1.87 2.00 3gniA1 LYS 308 HB3 -0.04 -0.11 0.18 -0.04 1.79 1.78 3gniA1 LYS 308 HG2 -0.01 0.02 -0.28 -0.04 1.46 1.15 3gniA1 LYS 308 HG3 -0.00 -0.03 -0.03 -0.04 1.46 1.35 3gniA1 LYS 308 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 3gniA1 LYS 308 HD3 -0.02 -0.04 0.06 -0.04 1.68 1.64 3gniA1 LYS 308 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.86 3gniA1 LYS 308 HE3 -0.01 0.17 -0.03 -0.04 2.99 3.08 3gniA1 PHE 309 H 0.03 0.36 -0.38 -0.55 8.34 7.79 3gniA1 PHE 309 HA -0.26 0.03 0.60 -0.75 4.62 4.23 3gniA1 PHE 309 HB2 -0.51 0.21 0.04 -0.04 3.15 2.85 3gniA1 PHE 309 HB3 -0.12 0.08 0.17 -0.04 3.06 3.15 3gniA1 PHE 309 HD2 -0.17 0.01 0.00 -0.04 7.28 7.08 3gniA1 PHE 309 HE2 0.20 -0.00 -0.01 -0.04 7.38 7.52 3gniA1 PHE 309 HZ 0.29 0.05 -0.29 -0.04 7.32 7.32 3gniA1 GLN 310 H -0.25 0.21 0.22 -0.55 8.47 8.10 3gniA1 GLN 310 HA -0.20 -0.05 0.36 -0.75 4.36 3.72 3gniA1 GLN 310 HB2 -0.37 0.14 0.10 -0.04 2.15 1.99 3gniA1 GLN 310 HB3 -0.37 -0.11 0.15 -0.04 2.02 1.65 3gniA1 GLN 310 HG2 -0.48 0.02 0.07 -0.04 2.40 1.97 3gniA1 GLN 310 HG3 -1.72 0.06 -0.17 -0.04 2.39 0.52 3gniA1 GLN 310 HE21 -0.02 0.20 0.08 -0.04 6.97 7.18 3gniA1 GLN 310 HE22 -0.08 0.06 0.01 -0.04 7.69 7.64 3gniA1 ASN 311 H -0.07 0.19 -0.29 -0.55 8.53 7.81 3gniA1 ASN 311 HA -0.01 0.22 0.35 -0.75 4.76 4.57 3gniA1 ASN 311 HB2 -0.04 -0.06 -0.01 -0.04 2.88 2.73 3gniA1 ASN 311 HB3 -0.02 -0.01 -0.04 -0.04 2.79 2.67 3gniA1 ASN 311 HD21 -0.02 0.34 0.16 -0.04 7.03 7.48 3gniA1 ASN 311 HD22 -0.02 -0.11 0.01 -0.04 7.74 7.58 3gniA1 ASP 312 H -0.07 0.01 -0.34 -0.55 8.40 7.45 3gniA1 ASP 312 HA -0.04 0.14 0.50 -0.75 4.63 4.48 3gniA1 ASP 312 HB2 -0.06 -0.01 0.08 -0.04 2.71 2.69 3gniA1 ASP 312 HB3 -0.05 0.01 0.03 -0.04 2.70 2.65 3gniA1 ARG 313 H -0.08 0.43 -0.45 -0.55 8.46 7.82 3gniA1 ARG 313 HA -0.14 -0.04 0.65 -0.75 4.34 4.06 3gniA1 ARG 313 HB2 -0.32 -0.03 0.14 -0.04 1.90 1.64 3gniA1 ARG 313 HB3 -0.06 0.17 0.22 -0.04 1.80 2.09 3gniA1 ARG 313 HG2 -0.27 -0.12 -0.06 -0.04 1.67 1.17 3gniA1 ARG 313 HG3 -0.41 -0.04 0.03 -0.04 1.67 1.20 3gniA1 ARG 313 HD2 -1.60 0.11 0.03 -0.04 3.22 1.72 3gniA1 ARG 313 HD3 -1.11 -0.07 0.00 -0.04 3.22 2.00 3gniA1 THR 314 H -0.05 0.07 0.12 -0.55 8.28 7.87 3gniA1 THR 314 HA 0.01 0.28 -0.10 -0.75 4.39 3.83 3gniA1 THR 314 HB -0.02 0.15 -0.00 -0.04 4.32 4.40 3gniA1 THR 314 HG23 -0.01 -0.04 -0.09 -0.04 1.22 1.04 3gniA1 GLU 315 H -0.01 0.04 0.04 -0.55 8.60 8.13 3gniA1 GLU 315 HA 0.03 0.35 1.02 -0.75 4.29 4.93 3gniA1 GLU 315 HB2 0.01 -0.02 0.22 -0.04 2.09 2.26 3gniA1 GLU 315 HB3 0.01 0.08 0.03 -0.04 1.99 2.07 3gniA1 GLU 315 HG2 -0.00 0.04 0.00 -0.04 2.34 2.34 3gniA1 GLU 315 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 3gniA1 ASP 316 H 0.05 0.23 -0.32 -0.55 8.40 7.80 3gniA1 ASP 316 HA 0.07 0.12 0.80 -0.75 4.63 4.86 3gniA1 ASP 316 HB2 0.01 0.02 0.04 -0.04 2.71 2.74 3gniA1 ASP 316 HB3 0.15 0.12 0.11 -0.04 2.70 3.04 3gniA1 GLU 317 H 0.07 0.28 -0.02 -0.55 8.60 8.39 3gniA1 GLU 317 HA 0.07 0.16 0.36 -0.75 4.29 4.12 3gniA1 GLU 317 HB2 0.05 0.01 0.10 -0.04 2.09 2.21 3gniA1 GLU 317 HB3 0.05 0.03 -0.02 -0.04 1.99 2.01 3gniA1 GLU 317 HG2 0.04 0.03 0.02 -0.04 2.34 2.39 3gniA1 GLU 317 HG3 0.04 0.02 -0.05 -0.04 2.34 2.31 3gniA1 GLN 318 H 0.11 0.06 -0.12 -0.55 8.47 7.98 3gniA1 GLN 318 HA 0.09 0.13 0.54 -0.75 4.36 4.37 3gniA1 GLN 318 HB2 0.10 0.03 0.08 -0.04 2.15 2.31 3gniA1 GLN 318 HB3 0.16 -0.06 0.06 -0.04 2.02 2.14 3gniA1 GLN 318 HG2 0.15 0.02 -0.27 -0.04 2.40 2.26 3gniA1 GLN 318 HG3 0.08 0.03 -0.00 -0.04 2.39 2.45 3gniA1 GLN 318 HE21 0.06 0.03 -0.02 -0.04 6.97 7.00 3gniA1 GLN 318 HE22 0.05 -0.00 -0.02 -0.04 7.69 7.68 3gniA1 PHE 319 H 0.32 0.05 -0.15 -0.55 8.34 8.00 3gniA1 PHE 319 HA 0.18 0.07 0.42 -0.75 4.62 4.53 3gniA1 PHE 319 HB2 0.22 -0.06 0.08 -0.04 3.15 3.35 3gniA1 PHE 319 HB3 0.07 0.13 0.08 -0.04 3.06 3.29 3gniA1 PHE 319 HD2 -0.14 0.02 -0.00 -0.04 7.28 7.11 3gniA1 PHE 319 HE2 -0.51 0.14 0.03 -0.04 7.38 7.00 3gniA1 PHE 319 HZ -0.59 0.05 -0.13 -0.04 7.32 6.61 3gniA1 ASN 320 H 0.12 0.31 -0.28 -0.55 8.53 8.14 3gniA1 ASN 320 HA -0.22 0.13 0.44 -0.75 4.76 4.36 3gniA1 ASN 320 HB2 0.04 0.00 0.12 -0.04 2.88 3.00 3gniA1 ASN 320 HB3 -0.01 -0.01 -0.02 -0.04 2.79 2.71 3gniA1 ASN 320 HD21 0.04 0.17 -0.02 -0.04 7.03 7.18 3gniA1 ASN 320 HD22 0.03 -0.09 -0.03 -0.04 7.74 7.60 3gniA1 ASP 321 H 0.05 0.42 -0.10 -0.55 8.40 8.22 3gniA1 ASP 321 HA 0.05 0.03 0.48 -0.75 4.63 4.43 3gniA1 ASP 321 HB2 0.05 0.08 0.19 -0.04 2.71 2.99 3gniA1 ASP 321 HB3 0.04 -0.03 0.04 -0.04 2.70 2.69 3gniA1 GLU 322 H 0.11 0.62 -0.13 -0.55 8.60 8.65 3gniA1 GLU 322 HA 0.18 0.01 0.50 -0.75 4.29 4.23 3gniA1 GLU 322 HB2 0.38 0.06 0.13 -0.04 2.09 2.62 3gniA1 GLU 322 HB3 0.38 -0.02 -0.02 -0.04 1.99 2.29 3gniA1 GLU 322 HG2 0.10 -0.03 0.00 -0.04 2.34 2.37 3gniA1 GLU 322 HG3 0.15 0.23 0.04 -0.04 2.34 2.71 3gniA1 LYS 323 H 0.03 0.56 -0.15 -0.55 8.42 8.31 3gniA1 LYS 323 HA 0.29 -0.01 0.41 -0.75 4.32 4.26 3gniA1 LYS 323 HB2 -0.20 0.12 0.20 -0.04 1.87 1.94 3gniA1 LYS 323 HB3 -0.03 0.03 -0.02 -0.04 1.79 1.74 3gniA1 LYS 323 HG2 0.08 -0.10 0.07 -0.04 1.46 1.47 3gniA1 LYS 323 HG3 -0.81 0.06 0.10 -0.04 1.46 0.76 3gniA1 LYS 323 HD2 -0.10 0.24 0.12 -0.04 1.69 1.91 3gniA1 LYS 323 HD3 -0.30 -0.04 0.05 -0.04 1.68 1.34 3gniA1 LYS 323 HE2 -1.65 -0.10 -0.10 -0.04 2.99 1.11 3gniA1 LYS 323 HE3 -0.41 -0.04 0.04 -0.04 2.99 2.54 3gniA1 THR 324 H 0.05 0.46 -0.20 -0.55 8.28 8.04 3gniA1 THR 324 HA 0.05 0.02 0.44 -0.75 4.39 4.15 3gniA1 THR 324 HB 0.09 0.14 0.17 -0.04 4.32 4.67 3gniA1 THR 324 HG23 0.05 -0.03 -0.05 -0.04 1.22 1.15 3gniA1 TYR 325 H 0.22 0.53 -0.18 -0.55 8.29 8.31 3gniA1 TYR 325 HA 0.03 -0.02 0.40 -0.75 4.56 4.21 3gniA1 TYR 325 HB2 0.04 0.01 0.13 -0.04 3.06 3.19 3gniA1 TYR 325 HB3 0.06 0.16 0.22 -0.04 2.98 3.38 3gniA1 TYR 325 HD2 0.02 -0.00 -0.03 -0.04 7.15 7.10 3gniA1 TYR 325 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 3gniA1 LEU 326 H 0.19 0.60 -0.05 -0.55 8.37 8.56 3gniA1 LEU 326 HA -0.12 0.04 0.37 -0.75 4.35 3.89 3gniA1 LEU 326 HB2 0.20 0.10 0.09 -0.04 1.64 1.99 3gniA1 LEU 326 HB3 0.15 -0.04 -0.04 -0.04 1.64 1.67 3gniA1 LEU 326 HG 0.21 0.23 0.01 -0.04 1.64 2.05 3gniA1 LEU 326 HD13 0.16 -0.02 -0.08 -0.04 0.93 0.95 3gniA1 LEU 326 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 3gniA1 VAL 327 H 0.07 0.50 -0.25 -0.55 8.24 8.01 3gniA1 VAL 327 HA 0.05 0.00 0.39 -0.75 4.13 3.81 3gniA1 VAL 327 HB 0.05 0.13 0.16 -0.04 2.12 2.42 3gniA1 VAL 327 HG13 0.03 -0.03 -0.10 -0.04 0.97 0.83 3gniA1 VAL 327 HG23 0.08 0.03 0.01 -0.04 0.95 1.03 3gniA1 LYS 328 H -0.00 0.54 -0.08 -0.55 8.42 8.32 3gniA1 LYS 328 HA -0.01 -0.02 0.44 -0.75 4.32 3.97 3gniA1 LYS 328 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 3gniA1 LYS 328 HB3 -0.07 0.13 0.14 -0.04 1.79 1.95 3gniA1 LYS 328 HG2 -0.03 0.01 -0.17 -0.04 1.46 1.23 3gniA1 LYS 328 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.39 3gniA1 LYS 328 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.62 3gniA1 LYS 328 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 3gniA1 LYS 328 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.93 3gniA1 LYS 328 HE3 0.01 0.04 -0.06 -0.04 2.99 2.94 3gniA1 GLN 329 H -0.21 0.64 -0.14 -0.55 8.47 8.21 3gniA1 GLN 329 HA -0.15 -0.02 0.30 -0.75 4.36 3.74 3gniA1 GLN 329 HB2 -0.25 0.05 0.13 -0.04 2.15 2.04 3gniA1 GLN 329 HB3 -0.19 0.05 -0.06 -0.04 2.02 1.79 3gniA1 GLN 329 HG2 -0.95 0.16 0.02 -0.04 2.40 1.59 3gniA1 GLN 329 HG3 -0.73 -0.02 -0.12 -0.04 2.39 1.49 3gniA1 GLN 329 HE21 -0.07 -0.07 -0.03 -0.04 6.97 6.75 3gniA1 GLN 329 HE22 -0.14 0.18 -0.04 -0.04 7.69 7.65 3gniA1 ILE 330 H -0.05 0.56 -0.16 -0.55 8.25 8.05 3gniA1 ILE 330 HA -0.02 0.02 0.36 -0.75 4.18 3.78 3gniA1 ILE 330 HB 0.02 0.11 0.12 -0.04 1.89 2.10 3gniA1 ILE 330 HG12 0.03 -0.06 -0.02 -0.04 1.49 1.40 3gniA1 ILE 330 HG13 -0.02 -0.01 -0.03 -0.04 1.21 1.10 3gniA1 ILE 330 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.80 3gniA1 ILE 330 HD13 0.12 0.00 -0.11 -0.04 0.88 0.85 3gniA1 ARG 331 H -0.01 0.53 -0.16 -0.55 8.46 8.27 3gniA1 ARG 331 HA 0.00 -0.02 0.52 -0.75 4.34 4.09 3gniA1 ARG 331 HB2 0.00 0.12 0.14 -0.04 1.90 2.12 3gniA1 ARG 331 HB3 -0.01 0.09 0.13 -0.04 1.80 1.97 3gniA1 ARG 331 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 3gniA1 ARG 331 HG3 0.01 -0.07 0.03 -0.04 1.67 1.60 3gniA1 ARG 331 HD2 0.00 -0.00 -0.06 -0.04 3.22 3.12 3gniA1 ARG 331 HD3 0.01 -0.07 -0.02 -0.04 3.22 3.09 3gniA1 ASP 332 H -0.03 0.54 -0.21 -0.55 8.40 8.15 3gniA1 ASP 332 HA -0.01 -0.02 0.40 -0.75 4.63 4.25 3gniA1 ASP 332 HB2 -0.04 0.18 0.10 -0.04 2.71 2.90 3gniA1 ASP 332 HB3 -0.02 -0.11 0.10 -0.04 2.70 2.62 3gniA1 LEU 333 H -0.02 0.26 -0.74 -0.55 8.37 7.33 3gniA1 LEU 333 HA -0.02 -0.01 0.58 -0.75 4.35 4.14 3gniA1 LEU 333 HB2 -0.01 0.16 0.12 -0.04 1.64 1.86 3gniA1 LEU 333 HB3 -0.01 -0.09 -0.04 -0.04 1.64 1.46 3gniA1 LEU 333 HG -0.03 0.10 0.09 -0.04 1.64 1.76 3gniA1 LEU 333 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3gniA1 LEU 333 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 3gniA1 LYS 334 H -0.01 0.15 0.22 -0.55 8.42 8.22 3gniA1 LYS 334 HA -0.00 0.17 0.89 -0.75 4.32 4.62 3gniA1 LYS 334 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.87 3gniA1 LYS 334 HB3 -0.00 -0.00 -0.08 -0.04 1.79 1.66 3gniA1 LYS 334 HG2 -0.01 0.15 -0.23 -0.04 1.46 1.33 3gniA1 LYS 334 HG3 -0.00 -0.06 -0.03 -0.04 1.46 1.33 3gniA1 LYS 334 HD2 -0.00 0.04 0.05 -0.04 1.69 1.73 3gniA1 LYS 334 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 3gniA1 LYS 334 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.96 3gniA1 LYS 334 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 3gniA1 ARG 335 H -0.00 0.16 0.12 -0.55 8.46 8.19 3gniA1 ARG 335 HA -0.00 0.16 0.75 -0.75 4.34 4.49 3gniA1 ARG 335 HB2 -0.00 0.03 0.07 -0.04 1.90 1.95 3gniA1 ARG 335 HB3 -0.00 -0.00 0.11 -0.04 1.80 1.87 3gniA1 ARG 335 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.56 3gniA1 ARG 335 HG3 -0.00 0.01 -0.00 -0.04 1.67 1.63 3gniA1 ARG 335 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.18 3gniA1 ARG 335 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 3gniA1 PRO 336 HA -0.00 0.16 0.31 -0.51 4.44 4.39 3gniA1 PRO 336 HB2 -0.00 -0.01 0.07 -0.04 2.28 2.29 3gniA1 PRO 336 HB3 -0.00 0.04 0.02 -0.04 2.02 2.03 3gniA1 PRO 336 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.04 3gniA1 PRO 336 HG3 -0.01 0.12 0.04 -0.04 2.03 2.14 3gniA1 PRO 336 HD2 -0.00 0.05 0.12 -0.04 3.68 3.80 3gniA1 PRO 336 HD3 -0.01 0.27 0.30 -0.04 3.65 4.17