============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 11 1.000 21.997 32.109 -2.387 -99.200 -91.000 PHE 12 1.000 24.378 27.273 -1.113 -99.200 -91.000 PHE 26 1.000 37.420 29.234 9.685 -99.200 -91.000 TYR 28 0.840 27.045 29.151 9.888 -99.200 -91.000 TYR 31 0.840 27.819 29.956 17.770 -99.200 -91.000 HIS 70 0.900 43.700 25.937 -0.514 -99.200 -91.000 TYR 74 0.840 33.754 23.136 5.593 -99.200 -91.000 TYR 75 0.840 39.129 28.307 0.462 -99.200 -91.000 HIS 84 0.900 44.016 32.463 -2.963 -99.200 -91.000 TYR 87 0.840 38.275 35.238 0.837 -99.200 -91.000 PHE 109 1.000 54.592 37.307 7.769 -99.200 -91.000 PHE 119 1.000 52.626 36.079 1.567 -99.200 -91.000 TYR 127 0.840 43.071 36.830 0.024 -99.200 -91.000 TRP 148 1.040 46.077 47.780 9.595 -99.200 -91.000 TRP6 148 1.020 44.566 46.029 10.077 -99.200 -91.000 HIS 177 0.900 31.293 49.049 14.585 -99.200 -91.000 PHE 178 1.000 25.640 45.216 10.682 -99.200 -91.000 TRP 182 1.040 16.247 47.285 13.063 -99.200 -91.000 TRP6 182 1.020 16.816 45.015 13.396 -99.200 -91.000 PHE 186 1.000 12.258 47.440 16.153 -99.200 -91.000 PHE 196 1.000 17.336 38.253 27.888 -99.200 -91.000 TYR 197 0.840 11.201 35.669 32.094 -99.200 -91.000 TYR 218 0.840 6.803 31.934 13.758 -99.200 -91.000 PHE 241 1.000 16.409 38.546 15.640 -99.200 -91.000 PHE 242 1.000 18.789 30.137 13.724 -99.200 -91.000 PHE 262 1.000 19.102 24.458 9.663 -99.200 -91.000 HIS 264 0.900 19.304 28.395 -0.594 -99.200 -91.000 TYR 286 0.840 36.041 37.791 21.473 -99.200 -91.000 PHE 303 1.000 48.060 27.763 16.048 -99.200 -91.000 PHE 308 1.000 52.689 29.219 6.753 -99.200 -91.000 HIS 323 0.900 36.839 38.260 15.415 -99.200 -91.000 PHE 327 1.000 25.323 42.779 15.603 -99.200 -91.000 TRP 329 1.040 19.845 44.992 17.853 -99.200 -91.000 TRP6 329 1.020 20.114 42.744 17.189 -99.200 -91.000 HIS 338 0.900 -13.195 40.492 8.512 -99.200 -91.000 PHE 341 1.000 -2.087 31.771 11.737 -99.200 -91.000 TYR 345 0.840 10.817 35.280 17.000 -99.200 -91.000 HIS 346 0.900 6.415 38.995 23.116 -99.200 -91.000 PHE 351 1.000 18.565 37.011 21.109 -99.200 -91.000 PHE 353 1.000 23.235 38.586 16.721 -99.200 -91.000 PHE 365 1.000 29.761 41.248 13.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imvA1 THR 16 HA 0.02 -0.01 0.21 -0.75 4.39 3.85 1imvA1 GLY 17 H 0.03 0.14 0.09 -0.55 8.43 8.15 1imvA1 GLY 17 HA2 0.05 0.01 0.29 -0.51 4.01 3.85 1imvA1 GLY 17 HA3 0.03 0.20 0.89 -0.51 4.01 4.63 1imvA1 ALA 18 H 0.03 0.02 -0.04 -0.55 8.40 7.86 1imvA1 ALA 18 HA 0.02 0.16 0.67 -0.75 4.34 4.44 1imvA1 ALA 18 HB3 0.02 0.00 -0.02 -0.04 1.41 1.38 1imvA1 LEU 19 H 0.02 0.11 0.12 -0.55 8.37 8.08 1imvA1 LEU 19 HA 0.03 0.15 0.67 -0.75 4.35 4.44 1imvA1 LEU 19 HB2 0.02 -0.06 0.17 -0.04 1.64 1.73 1imvA1 LEU 19 HB3 0.02 -0.00 -0.04 -0.04 1.64 1.58 1imvA1 LEU 19 HG 0.03 0.02 -0.09 -0.04 1.64 1.55 1imvA1 LEU 19 HD13 0.03 0.08 -0.06 -0.04 0.93 0.95 1imvA1 LEU 19 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.82 1imvA1 VAL 20 H 0.02 0.31 0.21 -0.55 8.24 8.23 1imvA1 VAL 20 HA 0.02 0.13 0.72 -0.75 4.13 4.24 1imvA1 VAL 20 HB 0.02 -0.03 0.09 -0.04 2.12 2.16 1imvA1 VAL 20 HG13 0.02 -0.01 -0.34 -0.04 0.97 0.59 1imvA1 VAL 20 HG23 0.03 0.03 -0.16 -0.04 0.95 0.81 1imvA1 GLU 21 H 0.02 0.11 0.12 -0.55 8.60 8.30 1imvA1 GLU 21 HA 0.02 0.11 0.68 -0.75 4.29 4.34 1imvA1 GLU 21 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 1imvA1 GLU 21 HB3 0.02 0.10 0.03 -0.04 1.99 2.10 1imvA1 GLU 21 HG2 0.01 -0.06 -0.00 -0.04 2.34 2.25 1imvA1 GLU 21 HG3 0.01 0.00 0.02 -0.04 2.34 2.34 1imvA1 GLU 22 H 0.03 0.12 0.14 -0.55 8.60 8.34 1imvA1 GLU 22 HA 0.06 0.03 0.38 -0.75 4.29 4.01 1imvA1 GLU 22 HB2 0.04 0.02 0.06 -0.04 2.09 2.17 1imvA1 GLU 22 HB3 0.07 0.01 -0.30 -0.04 1.99 1.73 1imvA1 GLU 22 HG2 0.05 0.05 -0.02 -0.04 2.34 2.37 1imvA1 GLU 22 HG3 0.10 0.24 -0.34 -0.04 2.34 2.30 1imvA1 GLU 23 H 0.08 0.00 0.11 -0.55 8.60 8.25 1imvA1 GLU 23 HA 0.04 0.24 0.88 -0.75 4.29 4.69 1imvA1 GLU 23 HB2 0.06 -0.09 0.13 -0.04 2.09 2.15 1imvA1 GLU 23 HB3 0.04 0.01 -0.01 -0.04 1.99 1.98 1imvA1 GLU 23 HG2 0.04 0.07 -0.11 -0.04 2.34 2.30 1imvA1 GLU 23 HG3 0.04 -0.02 -0.03 -0.04 2.34 2.29 1imvA1 ASP 24 H 0.09 0.05 0.12 -0.55 8.40 8.11 1imvA1 ASP 24 HA 0.04 0.15 0.43 -0.75 4.63 4.50 1imvA1 ASP 24 HB2 0.09 0.05 0.16 -0.04 2.71 2.97 1imvA1 ASP 24 HB3 -0.10 -0.12 0.14 -0.04 2.70 2.58 1imvA1 PRO 25 HA 0.01 0.08 0.35 -0.51 4.44 4.37 1imvA1 PRO 25 HB2 0.03 0.02 0.01 -0.04 2.28 2.30 1imvA1 PRO 25 HB3 0.02 0.03 0.10 -0.04 2.02 2.12 1imvA1 PRO 25 HG2 0.02 0.03 0.10 -0.04 2.03 2.13 1imvA1 PRO 25 HG3 0.02 0.12 0.13 -0.04 2.03 2.26 1imvA1 PRO 25 HD2 0.03 0.06 0.22 -0.04 3.68 3.95 1imvA1 PRO 25 HD3 0.03 0.19 0.31 -0.04 3.65 4.13 1imvA1 PHE 26 H -0.04 0.04 -0.52 -0.55 8.34 7.26 1imvA1 PHE 26 HA -0.18 0.13 0.41 -0.75 4.62 4.23 1imvA1 PHE 26 HB2 -0.39 0.00 0.03 -0.04 3.15 2.75 1imvA1 PHE 26 HB3 -1.23 -0.05 -0.02 -0.04 3.06 1.73 1imvA1 PHE 26 HD2 -0.71 -0.06 -0.08 -0.04 7.28 6.39 1imvA1 PHE 26 HE2 0.01 0.04 -0.06 -0.04 7.38 7.33 1imvA1 PHE 26 HZ 0.02 0.04 -0.42 -0.04 7.32 6.92 1imvA1 PHE 27 H -0.22 0.22 -0.16 -0.55 8.34 7.62 1imvA1 PHE 27 HA -0.18 0.17 0.51 -0.75 4.62 4.36 1imvA1 PHE 27 HB2 -0.03 -0.02 0.02 -0.04 3.15 3.08 1imvA1 PHE 27 HB3 -0.04 0.02 0.06 -0.04 3.06 3.06 1imvA1 PHE 27 HD2 -0.07 0.03 -0.13 -0.04 7.28 7.07 1imvA1 PHE 27 HE2 0.10 0.04 -0.06 -0.04 7.38 7.42 1imvA1 PHE 27 HZ 0.11 0.10 -0.18 -0.04 7.32 7.31 1imvA1 LYS 28 H -0.00 0.20 -0.55 -0.55 8.42 7.52 1imvA1 LYS 28 HA 0.03 0.02 0.38 -0.75 4.32 3.99 1imvA1 LYS 28 HB2 0.02 0.02 -0.17 -0.04 1.87 1.70 1imvA1 LYS 28 HB3 -0.00 0.11 -0.03 -0.04 1.79 1.82 1imvA1 LYS 28 HG2 -0.00 -0.03 -0.07 -0.04 1.46 1.32 1imvA1 LYS 28 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 1imvA1 LYS 28 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 1imvA1 LYS 28 HD3 0.02 0.17 -0.10 -0.04 1.68 1.72 1imvA1 LYS 28 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 1imvA1 LYS 28 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 1imvA1 VAL 29 H -0.07 0.23 -0.44 -0.55 8.24 7.40 1imvA1 VAL 29 HA -0.05 0.10 0.46 -0.75 4.13 3.89 1imvA1 VAL 29 HB -0.17 0.02 0.12 -0.04 2.12 2.05 1imvA1 VAL 29 HG13 -0.08 -0.06 -0.04 -0.04 0.97 0.75 1imvA1 VAL 29 HG23 -0.09 0.05 0.06 -0.04 0.95 0.93 1imvA1 PRO 30 HA -0.05 0.12 0.36 -0.51 4.44 4.36 1imvA1 PRO 30 HB2 -0.05 0.02 0.02 -0.04 2.28 2.23 1imvA1 PRO 30 HB3 -0.04 0.08 0.11 -0.04 2.02 2.14 1imvA1 PRO 30 HG2 -0.05 -0.12 0.13 -0.04 2.03 1.95 1imvA1 PRO 30 HG3 -0.03 0.07 0.10 -0.04 2.03 2.13 1imvA1 PRO 30 HD2 -0.04 0.06 0.23 -0.04 3.68 3.89 1imvA1 PRO 30 HD3 -0.03 0.23 0.25 -0.04 3.65 4.06 1imvA1 VAL 31 H -0.07 0.15 -0.08 -0.55 8.24 7.70 1imvA1 VAL 31 HA -0.09 0.05 0.37 -0.75 4.13 3.71 1imvA1 VAL 31 HB -0.06 0.01 0.09 -0.04 2.12 2.12 1imvA1 VAL 31 HG13 -0.08 0.03 -0.09 -0.04 0.97 0.79 1imvA1 VAL 31 HG23 -0.07 0.01 -0.05 -0.04 0.95 0.80 1imvA1 ASN 32 H -0.12 0.16 -0.28 -0.55 8.53 7.74 1imvA1 ASN 32 HA -0.11 0.09 0.55 -0.75 4.76 4.53 1imvA1 ASN 32 HB2 -0.24 0.13 0.18 -0.04 2.88 2.91 1imvA1 ASN 32 HB3 -0.41 0.00 0.03 -0.04 2.79 2.37 1imvA1 ASN 32 HD21 -0.49 0.04 0.11 -0.04 7.03 6.65 1imvA1 ASN 32 HD22 -1.14 0.20 0.16 -0.04 7.74 6.92 1imvA1 LYS 33 H -0.05 0.54 -0.13 -0.55 8.42 8.22 1imvA1 LYS 33 HA -0.03 -0.02 0.45 -0.75 4.32 3.96 1imvA1 LYS 33 HB2 -0.01 0.29 0.02 -0.04 1.87 2.13 1imvA1 LYS 33 HB3 -0.05 0.07 0.12 -0.04 1.79 1.89 1imvA1 LYS 33 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.35 1imvA1 LYS 33 HG3 -0.04 -0.06 -0.12 -0.04 1.46 1.20 1imvA1 LYS 33 HD2 -0.11 -0.12 0.11 -0.04 1.69 1.53 1imvA1 LYS 33 HD3 0.03 0.23 0.08 -0.04 1.68 1.97 1imvA1 LYS 33 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.97 1imvA1 LYS 33 HE3 -0.03 0.07 0.03 -0.04 2.99 3.02 1imvA1 LEU 34 H -0.08 0.53 -0.13 -0.55 8.37 8.15 1imvA1 LEU 34 HA -0.06 0.06 0.47 -0.75 4.35 4.05 1imvA1 LEU 34 HB2 -0.14 0.03 0.08 -0.04 1.64 1.57 1imvA1 LEU 34 HB3 -0.14 0.09 0.10 -0.04 1.64 1.65 1imvA1 LEU 34 HG -0.24 -0.04 -0.19 -0.04 1.64 1.13 1imvA1 LEU 34 HD13 -0.20 -0.01 0.06 -0.04 0.93 0.75 1imvA1 LEU 34 HD23 -0.23 0.00 -0.09 -0.04 0.89 0.53 1imvA1 ALA 35 H -0.07 0.46 -0.27 -0.55 8.40 7.97 1imvA1 ALA 35 HA -0.06 -0.03 0.38 -0.75 4.34 3.88 1imvA1 ALA 35 HB3 -0.02 0.04 0.03 -0.04 1.41 1.43 1imvA1 ALA 36 H -0.04 0.50 -0.33 -0.55 8.40 7.98 1imvA1 ALA 36 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 1imvA1 ALA 36 HB3 -0.35 0.04 0.08 -0.04 1.41 1.13 1imvA1 ALA 37 H -0.02 0.40 -0.25 -0.55 8.40 7.99 1imvA1 ALA 37 HA -0.01 -0.00 0.42 -0.75 4.34 4.00 1imvA1 ALA 37 HB3 0.20 0.12 0.12 -0.04 1.41 1.81 1imvA1 VAL 38 H 0.10 0.54 0.04 -0.55 8.24 8.37 1imvA1 VAL 38 HA 0.16 0.05 0.39 -0.75 4.13 3.97 1imvA1 VAL 38 HB 0.01 0.06 0.10 -0.04 2.12 2.25 1imvA1 VAL 38 HG13 0.11 -0.03 -0.12 -0.04 0.97 0.89 1imvA1 VAL 38 HG23 0.11 0.03 0.03 -0.04 0.95 1.08 1imvA1 SER 39 H 0.03 0.59 -0.38 -0.55 8.46 8.16 1imvA1 SER 39 HA -0.09 -0.02 0.46 -0.75 4.49 4.09 1imvA1 SER 39 HB2 0.06 0.15 0.18 -0.04 3.95 4.29 1imvA1 SER 39 HB3 0.01 -0.07 0.04 -0.04 3.93 3.87 1imvA1 ASN 40 H 0.02 0.61 -0.17 -0.55 8.53 8.44 1imvA1 ASN 40 HA 0.26 -0.07 0.47 -0.75 4.76 4.65 1imvA1 ASN 40 HB2 -0.40 0.24 0.24 -0.04 2.88 2.93 1imvA1 ASN 40 HB3 -0.72 -0.01 0.03 -0.04 2.79 2.05 1imvA1 ASN 40 HD21 -0.22 -0.24 0.08 -0.04 7.03 6.61 1imvA1 ASN 40 HD22 -0.32 0.15 -0.04 -0.04 7.74 7.50 1imvA1 PHE 41 H 0.26 0.42 -0.40 -0.55 8.34 8.07 1imvA1 PHE 41 HA 0.21 0.11 0.54 -0.75 4.62 4.72 1imvA1 PHE 41 HB2 0.12 0.12 0.16 -0.04 3.15 3.52 1imvA1 PHE 41 HB3 0.05 0.22 0.20 -0.04 3.06 3.50 1imvA1 PHE 41 HD2 0.00 0.17 -0.03 -0.04 7.28 7.38 1imvA1 PHE 41 HE2 -0.02 -0.03 -0.12 -0.04 7.38 7.17 1imvA1 PHE 41 HZ -0.01 -0.05 -0.13 -0.04 7.32 7.08 1imvA1 GLY 42 H 0.01 0.41 -0.18 -0.55 8.43 8.12 1imvA1 GLY 42 HA2 -0.33 -0.07 0.36 -0.51 4.01 3.46 1imvA1 GLY 42 HA3 -0.28 0.04 0.29 -0.51 4.01 3.56 1imvA1 TYR 43 H -0.24 0.49 -0.17 -0.55 8.29 7.82 1imvA1 TYR 43 HA -0.04 -0.03 0.34 -0.75 4.56 4.07 1imvA1 TYR 43 HB2 -0.05 0.07 0.10 -0.04 3.06 3.14 1imvA1 TYR 43 HB3 -0.04 0.18 -0.01 -0.04 2.98 3.06 1imvA1 TYR 43 HD2 -0.10 -0.04 -0.13 -0.04 7.15 6.84 1imvA1 TYR 43 HE2 -0.06 -0.03 -0.23 -0.04 6.85 6.48 1imvA1 ASP 44 H 0.01 0.46 -0.28 -0.55 8.40 8.04 1imvA1 ASP 44 HA 0.01 0.03 0.39 -0.75 4.63 4.31 1imvA1 ASP 44 HB2 -0.08 0.14 0.18 -0.04 2.71 2.91 1imvA1 ASP 44 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.61 1imvA1 LEU 45 H -0.35 0.57 -0.19 -0.55 8.37 7.86 1imvA1 LEU 45 HA -0.20 -0.00 0.31 -0.75 4.35 3.70 1imvA1 LEU 45 HB2 -0.66 0.07 0.06 -0.04 1.64 1.06 1imvA1 LEU 45 HB3 -0.34 0.14 0.12 -0.04 1.64 1.51 1imvA1 LEU 45 HG -0.17 -0.03 -0.23 -0.04 1.64 1.18 1imvA1 LEU 45 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.71 1imvA1 LEU 45 HD23 -0.19 -0.02 -0.08 -0.04 0.89 0.56 1imvA1 TYR 46 H -0.04 0.66 -0.14 -0.55 8.29 8.23 1imvA1 TYR 46 HA -0.14 -0.05 0.31 -0.75 4.56 3.92 1imvA1 TYR 46 HB2 -0.15 -0.05 0.00 -0.04 3.06 2.82 1imvA1 TYR 46 HB3 -0.07 0.16 0.12 -0.04 2.98 3.15 1imvA1 TYR 46 HD2 -0.09 0.05 -0.14 -0.04 7.15 6.93 1imvA1 TYR 46 HE2 -0.10 -0.03 -0.10 -0.04 6.85 6.58 1imvA1 ARG 47 H 0.02 0.71 -0.17 -0.55 8.46 8.47 1imvA1 ARG 47 HA -0.30 -0.04 0.35 -0.75 4.34 3.59 1imvA1 ARG 47 HB2 -0.02 0.17 0.16 -0.04 1.90 2.17 1imvA1 ARG 47 HB3 -0.07 -0.06 -0.07 -0.04 1.80 1.56 1imvA1 ARG 47 HG2 -0.02 -0.14 -0.11 -0.04 1.67 1.36 1imvA1 ARG 47 HG3 0.11 0.06 -0.03 -0.04 1.67 1.77 1imvA1 ARG 47 HD2 -0.03 -0.08 -0.09 -0.04 3.22 2.98 1imvA1 ARG 47 HD3 -0.03 0.06 -0.21 -0.04 3.22 3.00 1imvA1 VAL 48 H -0.13 0.57 -0.20 -0.55 8.24 7.94 1imvA1 VAL 48 HA -0.10 0.03 0.45 -0.75 4.13 3.76 1imvA1 VAL 48 HB -0.11 0.05 0.13 -0.04 2.12 2.15 1imvA1 VAL 48 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.75 1imvA1 VAL 48 HG23 -0.06 0.06 -0.00 -0.04 0.95 0.91 1imvA1 ARG 49 H -0.19 0.70 -0.05 -0.55 8.46 8.36 1imvA1 ARG 49 HA -0.12 -0.01 0.46 -0.75 4.34 3.92 1imvA1 ARG 49 HB2 -0.13 -0.04 0.05 -0.04 1.90 1.74 1imvA1 ARG 49 HB3 -0.21 0.09 0.07 -0.04 1.80 1.71 1imvA1 ARG 49 HG2 -0.18 0.04 -0.17 -0.04 1.67 1.32 1imvA1 ARG 49 HG3 -0.12 -0.05 0.05 -0.04 1.67 1.51 1imvA1 ARG 49 HD2 -0.10 -0.05 -0.05 -0.04 3.22 2.98 1imvA1 ARG 49 HD3 -0.23 0.02 -0.09 -0.04 3.22 2.88 1imvA1 SER 50 H -0.45 0.86 -0.04 -0.55 8.46 8.28 1imvA1 SER 50 HA -0.26 0.07 0.41 -0.75 4.49 3.96 1imvA1 SER 50 HB2 -1.06 -0.02 0.04 -0.04 3.95 2.88 1imvA1 SER 50 HB3 -0.50 0.06 0.05 -0.04 3.93 3.50 1imvA1 SER 51 H -0.19 0.38 -0.42 -0.55 8.46 7.69 1imvA1 SER 51 HA -0.09 -0.01 0.37 -0.75 4.49 4.00 1imvA1 SER 51 HB2 -0.10 0.04 0.12 -0.04 3.95 3.97 1imvA1 SER 51 HB3 -0.10 0.22 0.12 -0.04 3.93 4.13 1imvA1 MET 52 H -0.11 0.24 -0.46 -0.55 8.47 7.60 1imvA1 MET 52 HA -0.05 0.06 0.67 -0.75 4.52 4.45 1imvA1 MET 52 HB2 -0.07 0.09 0.13 -0.04 2.15 2.27 1imvA1 MET 52 HB3 -0.04 -0.10 0.07 -0.04 2.03 1.91 1imvA1 MET 52 HG2 -0.05 -0.04 -0.02 -0.04 2.63 2.48 1imvA1 MET 52 HG3 -0.07 0.32 0.04 -0.04 2.56 2.81 1imvA1 MET 52 HE3 -0.06 -0.01 -0.12 -0.04 2.10 1.87 1imvA1 SER 53 H -0.09 0.42 -0.20 -0.55 8.46 8.04 1imvA1 SER 53 HA -0.03 0.08 0.89 -0.75 4.49 4.68 1imvA1 SER 53 HB2 -0.05 -0.06 0.01 -0.04 3.95 3.81 1imvA1 SER 53 HB3 -0.08 0.06 0.18 -0.04 3.93 4.06 1imvA1 PRO 54 HA -0.03 0.17 0.51 -0.51 4.44 4.58 1imvA1 PRO 54 HB2 -0.01 -0.05 0.02 -0.04 2.28 2.19 1imvA1 PRO 54 HB3 -0.03 0.08 0.07 -0.04 2.02 2.09 1imvA1 PRO 54 HG2 -0.01 -0.06 0.02 -0.04 2.03 1.94 1imvA1 PRO 54 HG3 -0.02 0.02 0.03 -0.04 2.03 2.01 1imvA1 PRO 54 HD2 -0.02 0.13 0.13 -0.04 3.68 3.87 1imvA1 PRO 54 HD3 -0.04 0.25 -0.51 -0.04 3.65 3.31 1imvA1 THR 55 H -0.01 0.06 -0.22 -0.55 8.28 7.56 1imvA1 THR 55 HA 0.01 0.27 0.97 -0.75 4.39 4.88 1imvA1 THR 55 HB 0.01 -0.02 0.16 -0.04 4.32 4.43 1imvA1 THR 55 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 1imvA1 THR 56 H -0.01 0.33 -0.14 -0.55 8.28 7.92 1imvA1 THR 56 HA 0.01 0.15 0.93 -0.75 4.39 4.72 1imvA1 THR 56 HB -0.00 0.03 0.03 -0.04 4.32 4.34 1imvA1 THR 56 HG23 0.02 0.05 0.08 -0.04 1.22 1.33 1imvA1 ASN 57 H 0.00 0.06 0.15 -0.55 8.53 8.19 1imvA1 ASN 57 HA -0.01 0.20 0.55 -0.75 4.76 4.75 1imvA1 ASN 57 HB2 0.01 -0.03 0.06 -0.04 2.88 2.88 1imvA1 ASN 57 HB3 -0.00 0.05 0.07 -0.04 2.79 2.87 1imvA1 ASN 57 HD21 -0.04 0.29 0.05 -0.04 7.03 7.29 1imvA1 ASN 57 HD22 -0.01 -0.03 0.00 -0.04 7.74 7.67 1imvA1 VAL 58 H -0.00 0.33 0.32 -0.55 8.24 8.34 1imvA1 VAL 58 HA -0.10 0.21 0.99 -0.75 4.13 4.47 1imvA1 VAL 58 HB 0.07 -0.12 0.19 -0.04 2.12 2.22 1imvA1 VAL 58 HG13 -0.09 -0.01 -0.24 -0.04 0.97 0.59 1imvA1 VAL 58 HG23 -0.11 0.05 -0.11 -0.04 0.95 0.74 1imvA1 LEU 59 H -0.13 0.23 0.06 -0.55 8.37 7.97 1imvA1 LEU 59 HA 0.01 0.24 0.99 -0.75 4.35 4.84 1imvA1 LEU 59 HB2 0.09 -0.00 -0.12 -0.04 1.64 1.57 1imvA1 LEU 59 HB3 0.14 -0.02 -0.06 -0.04 1.64 1.66 1imvA1 LEU 59 HG 0.41 -0.01 -0.30 -0.04 1.64 1.69 1imvA1 LEU 59 HD13 0.07 0.03 -0.10 -0.04 0.93 0.89 1imvA1 LEU 59 HD23 0.28 -0.01 -0.34 -0.04 0.89 0.77 1imvA1 LEU 60 H 0.02 0.65 0.28 -0.55 8.37 8.77 1imvA1 LEU 60 HA 0.12 0.08 0.72 -0.75 4.35 4.51 1imvA1 LEU 60 HB2 -0.04 0.02 -0.40 -0.04 1.64 1.17 1imvA1 LEU 60 HB3 -0.10 -0.02 -0.09 -0.04 1.64 1.38 1imvA1 LEU 60 HG -0.20 -0.09 -0.11 -0.04 1.64 1.20 1imvA1 LEU 60 HD13 -0.09 0.01 -0.07 -0.04 0.93 0.74 1imvA1 LEU 60 HD23 -0.10 0.01 -0.19 -0.04 0.89 0.57 1imvA1 SER 61 H 0.15 0.16 -0.09 -0.55 8.46 8.14 1imvA1 SER 61 HA -0.50 0.24 0.72 -0.75 4.49 4.19 1imvA1 SER 61 HB2 -1.58 -0.00 -0.09 -0.04 3.95 2.24 1imvA1 SER 61 HB3 -0.16 -0.05 0.12 -0.04 3.93 3.81 1imvA1 PRO 62 HA -0.15 0.00 0.31 -0.51 4.44 4.09 1imvA1 PRO 62 HB2 -0.12 0.09 -0.02 -0.04 2.28 2.19 1imvA1 PRO 62 HB3 -0.13 0.05 0.03 -0.04 2.02 1.93 1imvA1 PRO 62 HG2 -0.24 0.10 -0.09 -0.04 2.03 1.75 1imvA1 PRO 62 HG3 -0.21 0.04 -0.04 -0.04 2.03 1.77 1imvA1 PRO 62 HD2 -0.23 0.19 -0.18 -0.04 3.68 3.43 1imvA1 PRO 62 HD3 -0.22 0.06 -0.86 -0.04 3.65 2.59 1imvA1 LEU 63 H -0.06 0.25 -0.36 -0.55 8.37 7.65 1imvA1 LEU 63 HA 0.10 0.01 0.30 -0.75 4.35 4.01 1imvA1 LEU 63 HB2 0.01 0.15 0.05 -0.04 1.64 1.81 1imvA1 LEU 63 HB3 0.03 0.04 0.00 -0.04 1.64 1.67 1imvA1 LEU 63 HG 0.14 0.01 -0.28 -0.04 1.64 1.47 1imvA1 LEU 63 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 1imvA1 LEU 63 HD23 0.07 0.02 -0.11 -0.04 0.89 0.82 1imvA1 SER 64 H 0.05 0.39 -0.16 -0.55 8.46 8.20 1imvA1 SER 64 HA 0.13 0.08 0.28 -0.75 4.49 4.23 1imvA1 SER 64 HB2 0.18 0.05 0.03 -0.04 3.95 4.17 1imvA1 SER 64 HB3 0.14 0.06 -0.03 -0.04 3.93 4.06 1imvA1 VAL 65 H 0.04 0.28 -0.34 -0.55 8.24 7.67 1imvA1 VAL 65 HA 0.06 0.07 0.50 -0.75 4.13 4.01 1imvA1 VAL 65 HB 0.08 0.13 0.06 -0.04 2.12 2.34 1imvA1 VAL 65 HG13 0.14 -0.01 -0.19 -0.04 0.97 0.87 1imvA1 VAL 65 HG23 -0.11 -0.00 -0.12 -0.04 0.95 0.68 1imvA1 ALA 66 H 0.15 0.67 0.01 -0.55 8.40 8.68 1imvA1 ALA 66 HA -0.30 0.03 0.38 -0.75 4.34 3.70 1imvA1 ALA 66 HB3 0.15 0.03 0.03 -0.04 1.41 1.57 1imvA1 THR 67 H 0.13 0.60 -0.24 -0.55 8.28 8.23 1imvA1 THR 67 HA -0.04 0.01 0.33 -0.75 4.39 3.94 1imvA1 THR 67 HB 0.12 0.11 0.01 -0.04 4.32 4.52 1imvA1 THR 67 HG23 0.08 -0.00 -0.15 -0.04 1.22 1.10 1imvA1 ALA 68 H -0.01 0.33 -0.40 -0.55 8.40 7.78 1imvA1 ALA 68 HA -0.13 0.04 0.37 -0.75 4.34 3.87 1imvA1 ALA 68 HB3 -0.04 0.04 0.04 -0.04 1.41 1.41 1imvA1 LEU 69 H -0.10 0.44 -0.30 -0.55 8.37 7.86 1imvA1 LEU 69 HA -0.09 -0.00 0.38 -0.75 4.35 3.89 1imvA1 LEU 69 HB2 -0.23 0.17 0.12 -0.04 1.64 1.65 1imvA1 LEU 69 HB3 -0.15 -0.04 -0.07 -0.04 1.64 1.34 1imvA1 LEU 69 HG -0.06 0.07 -0.02 -0.04 1.64 1.59 1imvA1 LEU 69 HD13 -0.20 -0.00 -0.08 -0.04 0.93 0.60 1imvA1 LEU 69 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 1imvA1 SER 70 H -0.13 0.59 -0.13 -0.55 8.46 8.24 1imvA1 SER 70 HA 0.08 0.00 0.31 -0.75 4.49 4.13 1imvA1 SER 70 HB2 0.13 0.04 0.03 -0.04 3.95 4.11 1imvA1 SER 70 HB3 -0.20 0.08 0.02 -0.04 3.93 3.79 1imvA1 ALA 71 H -0.42 0.49 -0.37 -0.55 8.40 7.55 1imvA1 ALA 71 HA -0.96 0.02 0.36 -0.75 4.34 3.01 1imvA1 ALA 71 HB3 -0.54 0.03 0.03 -0.04 1.41 0.89 1imvA1 LEU 72 H -0.13 0.55 -0.18 -0.55 8.37 8.06 1imvA1 LEU 72 HA 0.06 -0.02 0.30 -0.75 4.35 3.94 1imvA1 LEU 72 HB2 -0.13 0.09 0.09 -0.04 1.64 1.65 1imvA1 LEU 72 HB3 -0.04 0.14 0.07 -0.04 1.64 1.76 1imvA1 LEU 72 HG -0.20 -0.04 -0.23 -0.04 1.64 1.13 1imvA1 LEU 72 HD13 -0.35 -0.02 -0.05 -0.04 0.93 0.47 1imvA1 LEU 72 HD23 -0.29 -0.01 -0.12 -0.04 0.89 0.43 1imvA1 SER 73 H 0.06 0.53 -0.39 -0.55 8.46 8.11 1imvA1 SER 73 HA 0.17 -0.07 0.20 -0.75 4.49 4.03 1imvA1 SER 73 HB2 0.19 -0.11 0.10 -0.04 3.95 4.08 1imvA1 SER 73 HB3 0.15 0.05 0.04 -0.04 3.93 4.14 1imvA1 LEU 74 H 0.17 0.47 -0.92 -0.55 8.37 7.53 1imvA1 LEU 74 HA 0.12 0.01 0.57 -0.75 4.35 4.29 1imvA1 LEU 74 HB2 0.30 0.21 0.15 -0.04 1.64 2.26 1imvA1 LEU 74 HB3 0.18 -0.06 0.00 -0.04 1.64 1.72 1imvA1 LEU 74 HG -0.15 0.14 0.03 -0.04 1.64 1.62 1imvA1 LEU 74 HD13 -0.07 -0.03 -0.13 -0.04 0.93 0.66 1imvA1 LEU 74 HD23 -0.42 -0.04 0.01 -0.04 0.89 0.39 1imvA1 GLY 75 H 0.16 0.44 0.00 -0.55 8.43 8.48 1imvA1 GLY 75 HA2 0.05 0.15 0.55 -0.51 4.01 4.26 1imvA1 GLY 75 HA3 -0.48 -0.03 0.23 -0.51 4.01 3.22 1imvA1 ALA 76 H 0.09 0.40 -0.80 -0.55 8.40 7.55 1imvA1 ALA 76 HA -0.02 0.15 1.01 -0.75 4.34 4.72 1imvA1 ALA 76 HB3 0.01 0.02 -0.09 -0.04 1.41 1.30 1imvA1 ASP 77 H -0.19 0.40 0.28 -0.55 8.40 8.34 1imvA1 ASP 77 HA -0.05 0.29 0.93 -0.75 4.63 5.04 1imvA1 ASP 77 HB2 -0.09 0.00 0.02 -0.04 2.71 2.60 1imvA1 ASP 77 HB3 -0.10 -0.08 0.03 -0.04 2.70 2.51 1imvA1 GLU 78 H -0.05 0.21 0.15 -0.55 8.60 8.36 1imvA1 GLU 78 HA -0.07 0.10 0.37 -0.75 4.29 3.94 1imvA1 GLU 78 HB2 -0.05 -0.09 0.15 -0.04 2.09 2.06 1imvA1 GLU 78 HB3 -0.04 0.08 0.06 -0.04 1.99 2.04 1imvA1 GLU 78 HG2 -0.03 -0.00 0.14 -0.04 2.34 2.41 1imvA1 GLU 78 HG3 -0.03 0.04 0.07 -0.04 2.34 2.38 1imvA1 ARG 79 H -0.07 0.10 0.00 -0.55 8.46 7.94 1imvA1 ARG 79 HA -0.06 0.06 0.40 -0.75 4.34 3.98 1imvA1 THR 80 H -0.15 0.20 -0.03 -0.55 8.28 7.75 1imvA1 THR 80 HA -0.15 0.06 0.50 -0.75 4.39 4.04 1imvA1 THR 80 HB -0.33 0.07 0.23 -0.04 4.32 4.25 1imvA1 THR 80 HG23 -0.57 0.02 -0.10 -0.04 1.22 0.53 1imvA1 GLU 81 H -0.15 0.60 -0.17 -0.55 8.60 8.33 1imvA1 GLU 81 HA -0.12 0.04 0.33 -0.75 4.29 3.78 1imvA1 GLU 81 HB2 -0.12 0.02 -0.29 -0.04 2.09 1.66 1imvA1 GLU 81 HB3 -0.18 0.06 -0.08 -0.04 1.99 1.75 1imvA1 GLU 81 HG2 -0.83 -0.07 -0.23 -0.04 2.34 1.17 1imvA1 GLU 81 HG3 -0.26 0.09 0.01 -0.04 2.34 2.14 1imvA1 SER 82 H -0.13 0.63 -0.16 -0.55 8.46 8.26 1imvA1 SER 82 HA -0.08 -0.02 0.35 -0.75 4.49 3.98 1imvA1 SER 82 HB2 -0.06 0.12 0.10 -0.04 3.95 4.08 1imvA1 SER 82 HB3 -0.03 -0.02 -0.04 -0.04 3.93 3.80 1imvA1 ILE 83 H -0.07 0.39 -0.15 -0.55 8.25 7.87 1imvA1 ILE 83 HA -0.03 0.01 0.38 -0.75 4.18 3.78 1imvA1 ILE 83 HB -0.06 0.17 0.17 -0.04 1.89 2.14 1imvA1 ILE 83 HG12 -0.06 0.39 0.23 -0.04 1.49 2.01 1imvA1 ILE 83 HG13 -0.05 -0.12 0.03 -0.04 1.21 1.02 1imvA1 ILE 83 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.80 1imvA1 ILE 83 HD13 -0.03 -0.03 0.03 -0.04 0.88 0.82 1imvA1 ILE 84 H -0.05 0.43 -0.28 -0.55 8.25 7.81 1imvA1 ILE 84 HA -0.04 0.04 0.42 -0.75 4.18 3.84 1imvA1 ILE 84 HB 0.04 0.14 0.16 -0.04 1.89 2.19 1imvA1 ILE 84 HG12 0.00 -0.04 -0.03 -0.04 1.49 1.38 1imvA1 ILE 84 HG13 -0.02 0.11 0.02 -0.04 1.21 1.28 1imvA1 ILE 84 HG23 -0.02 0.00 -0.22 -0.04 0.93 0.66 1imvA1 ILE 84 HD13 0.10 -0.00 -0.10 -0.04 0.88 0.84 1imvA1 HIS 85 H 0.08 0.79 0.13 -0.55 8.41 8.86 1imvA1 HIS 85 HA -0.24 -0.01 0.33 -0.75 4.63 3.96 1imvA1 HIS 85 HB2 0.02 0.07 0.10 -0.04 3.26 3.42 1imvA1 HIS 85 HB3 0.10 -0.13 -0.05 -0.04 3.20 3.08 1imvA1 HIS 85 HD2 0.09 -0.03 -0.04 -0.04 6.97 6.93 1imvA1 HIS 85 HE1 0.12 -0.04 -0.05 -0.04 7.75 7.74 1imvA1 ARG 86 H -0.01 0.74 -0.35 -0.55 8.46 8.29 1imvA1 ARG 86 HA -0.07 -0.11 0.52 -0.75 4.34 3.92 1imvA1 ARG 86 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.88 1imvA1 ARG 86 HB3 -0.06 0.18 0.08 -0.04 1.80 1.97 1imvA1 ARG 86 HG2 -0.11 0.04 -0.06 -0.04 1.67 1.51 1imvA1 ARG 86 HG3 -0.07 -0.07 0.07 -0.04 1.67 1.56 1imvA1 ARG 86 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.09 1imvA1 ARG 86 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 1imvA1 ALA 87 H -0.12 0.48 -0.09 -0.55 8.40 8.12 1imvA1 ALA 87 HA -0.16 0.10 0.57 -0.75 4.34 4.10 1imvA1 ALA 87 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 1imvA1 LEU 88 H -0.30 0.24 -0.41 -0.55 8.37 7.36 1imvA1 LEU 88 HA -0.13 0.17 0.70 -0.75 4.35 4.34 1imvA1 LEU 88 HB2 -0.88 0.07 0.03 -0.04 1.64 0.82 1imvA1 LEU 88 HB3 -1.33 -0.07 0.03 -0.04 1.64 0.24 1imvA1 LEU 88 HG -0.41 -0.05 -0.01 -0.04 1.64 1.13 1imvA1 LEU 88 HD13 -0.77 0.04 -0.20 -0.04 0.93 -0.04 1imvA1 LEU 88 HD23 -0.41 0.00 -0.13 -0.04 0.89 0.30 1imvA1 TYR 89 H -0.32 0.28 -0.46 -0.55 8.29 7.24 1imvA1 TYR 89 HA 0.03 0.06 0.26 -0.75 4.56 4.17 1imvA1 TYR 89 HB2 0.06 0.17 -0.08 -0.04 3.06 3.17 1imvA1 TYR 89 HB3 0.04 -0.06 0.17 -0.04 2.98 3.08 1imvA1 TYR 89 HD2 0.06 0.01 -0.22 -0.04 7.15 6.96 1imvA1 TYR 89 HE2 0.07 0.02 -0.15 -0.04 6.85 6.75 1imvA1 TYR 90 H 0.02 0.45 -0.20 -0.55 8.29 8.01 1imvA1 TYR 90 HA -0.02 0.11 0.45 -0.75 4.56 4.34 1imvA1 TYR 90 HB2 -0.12 0.03 0.09 -0.04 3.06 3.03 1imvA1 TYR 90 HB3 -0.20 -0.02 0.02 -0.04 2.98 2.74 1imvA1 TYR 90 HD2 -0.54 0.00 -0.14 -0.04 7.15 6.43 1imvA1 TYR 90 HE2 -0.07 0.00 -0.04 -0.04 6.85 6.71 1imvA1 ASP 91 H 0.10 0.18 -0.24 -0.55 8.40 7.89 1imvA1 ASP 91 HA 0.09 0.09 0.35 -0.75 4.63 4.41 1imvA1 ASP 91 HB2 0.05 0.01 0.09 -0.04 2.71 2.82 1imvA1 ASP 91 HB3 0.07 -0.04 -0.02 -0.04 2.70 2.67 1imvA1 LEU 92 H 0.11 0.28 -0.99 -0.55 8.37 7.22 1imvA1 LEU 92 HA 0.05 0.16 0.74 -0.75 4.35 4.55 1imvA1 LEU 92 HB2 0.13 0.17 0.00 -0.04 1.64 1.89 1imvA1 LEU 92 HB3 0.06 -0.04 0.11 -0.04 1.64 1.73 1imvA1 LEU 92 HG 0.10 -0.11 -0.35 -0.04 1.64 1.24 1imvA1 LEU 92 HD13 0.20 -0.01 -0.04 -0.04 0.93 1.05 1imvA1 LEU 92 HD23 0.06 0.03 -0.12 -0.04 0.89 0.82 1imvA1 ILE 93 H 0.05 0.54 -0.15 -0.55 8.25 8.15 1imvA1 ILE 93 HA 0.00 0.14 0.87 -0.75 4.18 4.44 1imvA1 ILE 93 HB -0.04 0.10 0.27 -0.04 1.89 2.18 1imvA1 ILE 93 HG12 -0.00 0.04 -0.12 -0.04 1.49 1.37 1imvA1 ILE 93 HG13 0.06 0.06 -0.11 -0.04 1.21 1.18 1imvA1 ILE 93 HG23 -0.07 -0.04 -0.08 -0.04 0.93 0.70 1imvA1 ILE 93 HD13 -0.05 -0.03 -0.04 -0.04 0.88 0.72 1imvA1 SER 94 H 0.00 0.21 -0.02 -0.55 8.46 8.10 1imvA1 SER 94 HA 0.01 0.14 0.60 -0.75 4.49 4.48 1imvA1 SER 94 HB2 0.01 -0.02 0.11 -0.04 3.95 4.00 1imvA1 SER 94 HB3 0.01 0.01 -0.02 -0.04 3.93 3.90 1imvA1 SER 95 H -0.03 0.54 -0.28 -0.55 8.46 8.16 1imvA1 SER 95 HA -0.02 0.12 0.68 -0.75 4.49 4.52 1imvA1 SER 95 HB2 -0.03 0.04 -0.24 -0.04 3.95 3.68 1imvA1 SER 95 HB3 -0.05 -0.03 -0.09 -0.04 3.93 3.71 1imvA1 PRO 96 HA -0.02 0.10 0.47 -0.51 4.44 4.49 1imvA1 PRO 96 HB2 -0.00 0.03 0.06 -0.04 2.28 2.33 1imvA1 PRO 96 HB3 0.01 0.00 0.16 -0.04 2.02 2.14 1imvA1 PRO 96 HG2 0.00 0.05 0.05 -0.04 2.03 2.09 1imvA1 PRO 96 HG3 0.00 0.06 0.00 -0.04 2.03 2.05 1imvA1 PRO 96 HD2 -0.01 0.11 0.10 -0.04 3.68 3.84 1imvA1 PRO 96 HD3 -0.01 0.20 0.16 -0.04 3.65 3.96 1imvA1 ASP 97 H 0.01 0.15 0.15 -0.55 8.40 8.16 1imvA1 ASP 97 HA 0.03 0.00 0.40 -0.75 4.63 4.31 1imvA1 ASP 97 HB2 -0.00 0.05 0.01 -0.04 2.71 2.73 1imvA1 ASP 97 HB3 -0.02 0.12 0.11 -0.04 2.70 2.86 1imvA1 ILE 98 H -0.10 0.11 -0.21 -0.55 8.25 7.50 1imvA1 ILE 98 HA -0.19 0.19 0.45 -0.75 4.18 3.88 1imvA1 ILE 98 HB -0.28 0.09 0.07 -0.04 1.89 1.73 1imvA1 ILE 98 HG12 -0.98 0.01 0.03 -0.04 1.49 0.51 1imvA1 ILE 98 HG13 -0.66 -0.05 0.05 -0.04 1.21 0.51 1imvA1 ILE 98 HG23 -0.66 -0.02 -0.14 -0.04 0.93 0.06 1imvA1 ILE 98 HD13 -0.30 0.04 0.05 -0.04 0.88 0.64 1imvA1 HIS 99 H -0.04 0.02 -0.18 -0.55 8.41 7.66 1imvA1 HIS 99 HA 0.02 0.18 0.51 -0.75 4.63 4.59 1imvA1 HIS 99 HB2 0.02 -0.05 0.02 -0.04 3.26 3.20 1imvA1 HIS 99 HB3 -0.04 0.08 -0.00 -0.04 3.20 3.20 1imvA1 HIS 99 HD2 0.09 -0.06 0.01 -0.04 6.97 6.96 1imvA1 HIS 99 HE1 0.24 0.24 -0.09 -0.04 7.75 8.09 1imvA1 GLY 100 H 0.03 -0.00 -0.31 -0.55 8.43 7.60 1imvA1 GLY 100 HA2 -0.01 0.14 0.47 -0.51 4.01 4.09 1imvA1 GLY 100 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 1imvA1 THR 101 H -0.03 0.40 -0.23 -0.55 8.28 7.87 1imvA1 THR 101 HA -0.04 0.03 0.43 -0.75 4.39 4.06 1imvA1 THR 101 HB -0.09 0.15 0.07 -0.04 4.32 4.41 1imvA1 THR 101 HG23 -0.09 -0.02 -0.14 -0.04 1.22 0.94 1imvA1 TYR 102 H 0.05 0.31 -0.28 -0.55 8.29 7.81 1imvA1 TYR 102 HA -0.04 -0.03 0.33 -0.75 4.56 4.07 1imvA1 TYR 102 HB2 -0.07 0.14 0.18 -0.04 3.06 3.26 1imvA1 TYR 102 HB3 -0.26 0.15 -0.03 -0.04 2.98 2.80 1imvA1 TYR 102 HD2 0.07 0.03 -0.06 -0.04 7.15 7.15 1imvA1 TYR 102 HE2 0.21 0.01 -0.08 -0.04 6.85 6.95 1imvA1 LYS 103 H -0.02 0.29 -0.46 -0.55 8.42 7.68 1imvA1 LYS 103 HA -0.03 0.20 0.46 -0.75 4.32 4.20 1imvA1 LYS 103 HB2 -0.09 0.03 0.24 -0.04 1.87 2.01 1imvA1 LYS 103 HB3 -0.03 0.03 0.14 -0.04 1.79 1.89 1imvA1 LYS 103 HG2 -0.04 0.07 0.12 -0.04 1.46 1.57 1imvA1 LYS 103 HG3 -0.05 0.01 0.10 -0.04 1.46 1.48 1imvA1 LYS 103 HD2 -0.02 -0.07 -0.02 -0.04 1.69 1.54 1imvA1 LYS 103 HD3 -0.01 -0.05 -0.24 -0.04 1.68 1.34 1imvA1 LYS 103 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1imvA1 LYS 103 HE3 -0.00 -0.08 -0.01 -0.04 2.99 2.85 1imvA1 GLU 104 H -0.01 0.27 -0.23 -0.55 8.60 8.08 1imvA1 GLU 104 HA -0.00 0.02 0.40 -0.75 4.29 3.95 1imvA1 GLU 104 HB2 -0.02 0.02 0.17 -0.04 2.09 2.21 1imvA1 GLU 104 HB3 -0.03 0.16 0.26 -0.04 1.99 2.34 1imvA1 GLU 104 HG2 -0.02 -0.03 -0.18 -0.04 2.34 2.06 1imvA1 GLU 104 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.30 1imvA1 LEU 105 H -0.05 0.59 0.04 -0.55 8.37 8.41 1imvA1 LEU 105 HA -0.04 -0.07 0.34 -0.75 4.35 3.83 1imvA1 LEU 105 HB2 -0.16 0.02 0.09 -0.04 1.64 1.55 1imvA1 LEU 105 HB3 -0.17 0.12 0.07 -0.04 1.64 1.61 1imvA1 LEU 105 HG -0.12 0.04 0.01 -0.04 1.64 1.53 1imvA1 LEU 105 HD13 -0.32 -0.00 -0.10 -0.04 0.93 0.47 1imvA1 LEU 105 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.71 1imvA1 LEU 106 H 0.06 0.62 -0.27 -0.55 8.37 8.23 1imvA1 LEU 106 HA 0.09 -0.06 0.40 -0.75 4.35 4.01 1imvA1 LEU 106 HB2 0.10 0.22 0.17 -0.04 1.64 2.09 1imvA1 LEU 106 HB3 0.11 -0.01 -0.01 -0.04 1.64 1.69 1imvA1 LEU 106 HG 0.37 0.01 0.04 -0.04 1.64 2.02 1imvA1 LEU 106 HD13 0.21 0.01 -0.02 -0.04 0.93 1.09 1imvA1 LEU 106 HD23 0.23 -0.03 -0.05 -0.04 0.89 1.01 1imvA1 ASP 107 H 0.03 0.57 -0.01 -0.55 8.40 8.44 1imvA1 ASP 107 HA 0.03 0.01 0.39 -0.75 4.63 4.31 1imvA1 ASP 107 HB2 0.01 0.13 0.26 -0.04 2.71 3.07 1imvA1 ASP 107 HB3 0.02 -0.10 0.02 -0.04 2.70 2.59 1imvA1 THR 108 H 0.02 0.51 -0.28 -0.55 8.28 7.98 1imvA1 THR 108 HA 0.02 0.02 0.48 -0.75 4.39 4.16 1imvA1 THR 108 HB 0.01 0.13 0.17 -0.04 4.32 4.59 1imvA1 THR 108 HG23 0.02 -0.04 -0.12 -0.04 1.22 1.05 1imvA1 VAL 109 H 0.04 0.54 0.11 -0.55 8.24 8.38 1imvA1 VAL 109 HA 0.06 0.07 0.60 -0.75 4.13 4.10 1imvA1 VAL 109 HB 0.07 -0.05 0.09 -0.04 2.12 2.20 1imvA1 VAL 109 HG13 0.04 -0.02 0.03 -0.04 0.97 0.97 1imvA1 VAL 109 HG23 0.06 0.05 -0.08 -0.04 0.95 0.95 1imvA1 THR 110 H 0.06 0.45 -0.23 -0.55 8.28 8.00 1imvA1 THR 110 HA 0.09 0.24 0.90 -0.75 4.39 4.86 1imvA1 THR 110 HB 0.07 -0.02 0.16 -0.04 4.32 4.48 1imvA1 THR 110 HG23 0.09 -0.03 -0.01 -0.04 1.22 1.23 1imvA1 ALA 111 H 0.05 0.16 -0.30 -0.55 8.40 7.77 1imvA1 ALA 111 HA 0.03 0.04 0.40 -0.75 4.34 4.06 1imvA1 ALA 111 HB3 0.04 0.01 0.16 -0.04 1.41 1.57 1imvA1 PRO 112 HA 0.03 0.17 0.38 -0.51 4.44 4.50 1imvA1 PRO 112 HB2 0.02 -0.07 0.06 -0.04 2.28 2.25 1imvA1 PRO 112 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1imvA1 PRO 112 HG2 0.01 -0.03 0.11 -0.04 2.03 2.08 1imvA1 PRO 112 HG3 0.02 0.09 0.12 -0.04 2.03 2.22 1imvA1 PRO 112 HD2 0.02 0.01 0.21 -0.04 3.68 3.88 1imvA1 PRO 112 HD3 0.02 0.14 0.26 -0.04 3.65 4.04 1imvA1 GLN 113 H 0.03 -0.01 -0.19 -0.55 8.47 7.75 1imvA1 GLN 113 HA 0.02 -0.01 0.38 -0.75 4.36 4.00 1imvA1 GLN 113 HB2 0.03 -0.10 0.04 -0.04 2.15 2.08 1imvA1 GLN 113 HB3 0.02 -0.06 0.09 -0.04 2.02 2.04 1imvA1 GLN 113 HG2 0.03 -0.05 0.02 -0.04 2.40 2.36 1imvA1 GLN 113 HG3 0.04 0.05 -0.04 -0.04 2.39 2.40 1imvA1 GLN 113 HE21 0.04 -0.07 -0.02 -0.04 6.97 6.87 1imvA1 GLN 113 HE22 0.04 0.09 0.03 -0.04 7.69 7.81 1imvA1 LYS 114 H 0.06 0.22 -0.36 -0.55 8.42 7.78 1imvA1 LYS 114 HA 0.11 0.04 0.49 -0.75 4.32 4.21 1imvA1 LYS 114 HB2 0.11 0.20 -0.01 -0.04 1.87 2.13 1imvA1 LYS 114 HB3 0.16 -0.19 0.20 -0.04 1.79 1.91 1imvA1 LYS 114 HG2 0.07 -0.05 0.00 -0.04 1.46 1.44 1imvA1 LYS 114 HG3 0.08 0.06 0.05 -0.04 1.46 1.62 1imvA1 LYS 114 HD2 0.09 -0.09 0.06 -0.04 1.69 1.71 1imvA1 LYS 114 HD3 0.07 0.04 0.01 -0.04 1.68 1.77 1imvA1 LYS 114 HE2 0.05 -0.04 0.06 -0.04 2.99 3.01 1imvA1 LYS 114 HE3 0.06 -0.04 0.05 -0.04 2.99 3.02 1imvA1 ASN 115 H 0.29 -0.00 0.13 -0.55 8.53 8.40 1imvA1 ASN 115 HA -0.00 0.33 0.74 -0.75 4.76 5.07 1imvA1 ASN 115 HB2 -0.35 -0.19 -0.06 -0.04 2.88 2.24 1imvA1 ASN 115 HB3 -0.41 0.04 0.13 -0.04 2.79 2.52 1imvA1 ASN 115 HD21 -0.08 -0.03 -0.06 -0.04 7.03 6.82 1imvA1 ASN 115 HD22 -0.14 -0.22 0.01 -0.04 7.74 7.35 1imvA1 LEU 116 H 0.23 0.11 0.06 -0.55 8.37 8.22 1imvA1 LEU 116 HA 0.40 0.25 0.86 -0.75 4.35 5.11 1imvA1 LEU 116 HB2 0.37 -0.12 0.06 -0.04 1.64 1.90 1imvA1 LEU 116 HB3 0.21 0.18 0.19 -0.04 1.64 2.18 1imvA1 LEU 116 HG 0.19 -0.02 -0.40 -0.04 1.64 1.37 1imvA1 LEU 116 HD13 0.36 0.01 -0.04 -0.04 0.93 1.22 1imvA1 LEU 116 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 1imvA1 LYS 117 H 0.25 0.58 0.39 -0.55 8.42 9.08 1imvA1 LYS 117 HA 0.10 0.21 0.89 -0.75 4.32 4.77 1imvA1 LYS 117 HB2 0.17 -0.10 0.19 -0.04 1.87 2.09 1imvA1 LYS 117 HB3 0.07 0.03 -0.01 -0.04 1.79 1.84 1imvA1 LYS 117 HG2 0.07 0.14 -0.17 -0.04 1.46 1.47 1imvA1 LYS 117 HG3 0.11 0.04 -0.23 -0.04 1.46 1.34 1imvA1 LYS 117 HD2 0.03 -0.04 -0.15 -0.04 1.69 1.49 1imvA1 LYS 117 HD3 0.01 0.13 -0.01 -0.04 1.68 1.76 1imvA1 LYS 117 HE2 0.02 -0.01 -0.11 -0.04 2.99 2.85 1imvA1 LYS 117 HE3 -0.01 -0.04 -0.08 -0.04 2.99 2.82 1imvA1 SER 118 H 0.10 0.32 0.13 -0.55 8.46 8.47 1imvA1 SER 118 HA 0.12 0.24 1.14 -0.75 4.49 5.24 1imvA1 SER 118 HB2 0.12 -0.02 -0.14 -0.04 3.95 3.88 1imvA1 SER 118 HB3 0.12 0.03 0.02 -0.04 3.93 4.06 1imvA1 ALA 119 H 0.13 0.88 0.43 -0.55 8.40 9.29 1imvA1 ALA 119 HA 0.15 0.20 0.87 -0.75 4.34 4.80 1imvA1 ALA 119 HB3 -0.02 0.01 -0.05 -0.04 1.41 1.31 1imvA1 SER 120 H 0.28 0.32 0.22 -0.55 8.46 8.73 1imvA1 SER 120 HA 0.20 0.38 1.14 -0.75 4.49 5.46 1imvA1 SER 120 HB2 0.08 0.01 -0.05 -0.04 3.95 3.95 1imvA1 SER 120 HB3 0.04 -0.06 0.06 -0.04 3.93 3.93 1imvA1 ARG 121 H -0.04 0.50 0.37 -0.55 8.46 8.73 1imvA1 ARG 121 HA -0.20 0.18 0.79 -0.75 4.34 4.36 1imvA1 ARG 121 HB2 -1.39 0.03 -0.28 -0.04 1.90 0.22 1imvA1 ARG 121 HB3 -0.70 -0.10 -0.03 -0.04 1.80 0.93 1imvA1 ARG 121 HG2 -0.58 0.04 -0.12 -0.04 1.67 0.97 1imvA1 ARG 121 HG3 -0.80 0.11 0.03 -0.04 1.67 0.97 1imvA1 ARG 121 HD2 -2.66 -0.02 -0.11 -0.04 3.22 0.39 1imvA1 ARG 121 HD3 -0.85 -0.08 -0.14 -0.04 3.22 2.12 1imvA1 ILE 122 H -0.24 0.23 0.10 -0.55 8.25 7.79 1imvA1 ILE 122 HA -0.32 0.20 0.95 -0.75 4.18 4.26 1imvA1 ILE 122 HB -0.21 -0.03 0.10 -0.04 1.89 1.70 1imvA1 ILE 122 HG12 -0.20 0.04 -0.04 -0.04 1.49 1.25 1imvA1 ILE 122 HG13 -0.15 -0.04 -0.13 -0.04 1.21 0.84 1imvA1 ILE 122 HG23 -0.73 -0.01 -0.16 -0.04 0.93 -0.01 1imvA1 ILE 122 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 1imvA1 VAL 123 H -0.42 1.00 0.41 -0.55 8.24 8.69 1imvA1 VAL 123 HA -0.34 0.22 1.14 -0.75 4.13 4.39 1imvA1 VAL 123 HB -0.22 -0.08 0.09 -0.04 2.12 1.87 1imvA1 VAL 123 HG13 -0.14 0.00 -0.17 -0.04 0.97 0.62 1imvA1 VAL 123 HG23 -0.30 0.01 -0.24 -0.04 0.95 0.38 1imvA1 PHE 124 H -0.10 0.66 0.36 -0.55 8.34 8.71 1imvA1 PHE 124 HA -0.10 0.27 1.09 -0.75 4.62 5.14 1imvA1 PHE 124 HB2 -0.06 0.01 0.08 -0.04 3.15 3.13 1imvA1 PHE 124 HB3 -0.07 0.04 0.08 -0.04 3.06 3.06 1imvA1 PHE 124 HD2 -0.09 0.07 -0.07 -0.04 7.28 7.15 1imvA1 PHE 124 HE2 -0.12 -0.01 -0.11 -0.04 7.38 7.10 1imvA1 PHE 124 HZ -0.24 0.01 -0.09 -0.04 7.32 6.95 1imvA1 GLU 125 H 0.14 0.37 0.25 -0.55 8.60 8.81 1imvA1 GLU 125 HA 0.02 -0.03 0.39 -0.75 4.29 3.92 1imvA1 GLU 125 HB2 0.01 -0.05 0.20 -0.04 2.09 2.22 1imvA1 GLU 125 HB3 0.02 0.30 0.36 -0.04 1.99 2.63 1imvA1 GLU 125 HG2 0.05 -0.06 0.18 -0.04 2.34 2.47 1imvA1 GLU 125 HG3 0.01 0.07 -0.06 -0.04 2.34 2.31 1imvA1 LYS 126 H 0.01 0.06 0.14 -0.55 8.42 8.07 1imvA1 LYS 126 HA 0.01 0.38 0.35 -0.75 4.32 4.30 1imvA1 LYS 127 H 0.00 0.22 0.13 -0.55 8.42 8.22 1imvA1 LYS 127 HA -0.01 0.03 0.31 -0.75 4.32 3.90 1imvA1 LEU 128 H -0.01 0.32 -0.58 -0.55 8.37 7.55 1imvA1 LEU 128 HA -0.05 -0.00 0.43 -0.75 4.35 3.97 1imvA1 LEU 128 HB2 -0.04 0.15 -0.01 -0.04 1.64 1.70 1imvA1 LEU 128 HB3 -0.08 -0.04 -0.06 -0.04 1.64 1.41 1imvA1 LEU 128 HG -0.12 -0.05 -0.01 -0.04 1.64 1.42 1imvA1 LEU 128 HD13 -0.19 -0.01 -0.07 -0.04 0.93 0.63 1imvA1 LEU 128 HD23 -0.31 -0.02 -0.32 -0.04 0.89 0.21 1imvA1 ARG 129 H -0.08 0.11 0.16 -0.55 8.46 8.10 1imvA1 ARG 129 HA -0.05 0.17 0.89 -0.75 4.34 4.60 1imvA1 ARG 129 HB2 -0.04 0.07 0.05 -0.04 1.90 1.94 1imvA1 ARG 129 HB3 -0.05 -0.08 0.17 -0.04 1.80 1.81 1imvA1 ARG 129 HG2 -0.03 0.01 -0.15 -0.04 1.67 1.46 1imvA1 ARG 129 HG3 -0.02 0.04 0.02 -0.04 1.67 1.67 1imvA1 ARG 129 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.15 1imvA1 ARG 129 HD3 -0.02 0.01 0.00 -0.04 3.22 3.18 1imvA1 ILE 130 H -0.05 0.18 0.07 -0.55 8.25 7.90 1imvA1 ILE 130 HA -0.13 0.33 0.87 -0.75 4.18 4.50 1imvA1 ILE 130 HB 0.01 -0.04 0.07 -0.04 1.89 1.89 1imvA1 ILE 130 HG12 -0.16 -0.00 -0.10 -0.04 1.49 1.19 1imvA1 ILE 130 HG13 -0.46 0.04 -0.19 -0.04 1.21 0.56 1imvA1 ILE 130 HG23 0.16 0.04 -0.11 -0.04 0.93 0.99 1imvA1 ILE 130 HD13 -0.08 -0.04 -0.21 -0.04 0.88 0.50 1imvA1 LYS 131 H -0.03 0.62 0.28 -0.55 8.42 8.74 1imvA1 LYS 131 HA 0.01 0.00 0.47 -0.75 4.32 4.05 1imvA1 LYS 131 HB2 0.04 0.14 0.12 -0.04 1.87 2.13 1imvA1 LYS 131 HB3 0.02 -0.10 0.08 -0.04 1.79 1.75 1imvA1 LYS 131 HG2 -0.02 -0.05 0.00 -0.04 1.46 1.35 1imvA1 LYS 131 HG3 -0.04 0.16 -0.01 -0.04 1.46 1.52 1imvA1 LYS 131 HD2 -0.03 -0.04 -0.21 -0.04 1.69 1.36 1imvA1 LYS 131 HD3 -0.02 0.11 -0.36 -0.04 1.68 1.38 1imvA1 LYS 131 HE2 0.00 -0.07 -0.02 -0.04 2.99 2.86 1imvA1 LYS 131 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1imvA1 SER 132 H 0.02 0.19 0.26 -0.55 8.46 8.37 1imvA1 SER 132 HA 0.02 0.08 0.46 -0.75 4.49 4.29 1imvA1 SER 132 HB2 0.00 0.02 0.10 -0.04 3.95 4.03 1imvA1 SER 132 HB3 0.01 0.08 0.17 -0.04 3.93 4.14 1imvA1 SER 133 H 0.04 0.07 -0.36 -0.55 8.46 7.66 1imvA1 SER 133 HA 0.02 0.06 0.42 -0.75 4.49 4.23 1imvA1 SER 133 HB2 0.04 0.04 0.07 -0.04 3.95 4.06 1imvA1 SER 133 HB3 0.03 -0.04 0.08 -0.04 3.93 3.96 1imvA1 PHE 134 H 0.15 0.46 -0.33 -0.55 8.34 8.06 1imvA1 PHE 134 HA -0.01 0.15 0.69 -0.75 4.62 4.70 1imvA1 PHE 134 HB2 -0.02 0.26 0.14 -0.04 3.15 3.49 1imvA1 PHE 134 HB3 -0.03 0.16 0.22 -0.04 3.06 3.37 1imvA1 PHE 134 HD2 -0.01 0.02 -0.10 -0.04 7.28 7.16 1imvA1 PHE 134 HE2 0.09 -0.00 -0.03 -0.04 7.38 7.40 1imvA1 PHE 134 HZ -0.00 -0.01 -0.11 -0.04 7.32 7.15 1imvA1 VAL 135 H -0.00 0.22 0.04 -0.55 8.24 7.95 1imvA1 VAL 135 HA -0.41 0.04 0.41 -0.75 4.13 3.41 1imvA1 VAL 135 HB -0.04 0.02 0.13 -0.04 2.12 2.18 1imvA1 VAL 135 HG13 -0.06 0.00 0.00 -0.04 0.97 0.87 1imvA1 VAL 135 HG23 0.03 0.03 0.00 -0.04 0.95 0.97 1imvA1 ALA 136 H -0.07 0.56 -0.22 -0.55 8.40 8.13 1imvA1 ALA 136 HA -0.05 -0.01 0.37 -0.75 4.34 3.90 1imvA1 ALA 136 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1imvA1 PRO 137 HA -0.04 -0.00 0.50 -0.51 4.44 4.38 1imvA1 PRO 137 HB2 -0.08 0.09 0.07 -0.04 2.28 2.32 1imvA1 PRO 137 HB3 -0.05 -0.06 0.10 -0.04 2.02 1.97 1imvA1 PRO 137 HG2 0.01 0.13 0.16 -0.04 2.03 2.29 1imvA1 PRO 137 HG3 -0.01 -0.08 0.08 -0.04 2.03 1.98 1imvA1 PRO 137 HD2 -0.11 0.34 -0.19 -0.04 3.68 3.67 1imvA1 PRO 137 HD3 -0.03 0.02 -0.01 -0.04 3.65 3.59 1imvA1 LEU 138 H -0.28 0.51 -0.17 -0.55 8.37 7.89 1imvA1 LEU 138 HA 0.00 -0.01 0.39 -0.75 4.35 3.98 1imvA1 LEU 138 HB2 -0.66 0.01 0.06 -0.04 1.64 1.01 1imvA1 LEU 138 HB3 -0.47 0.06 0.18 -0.04 1.64 1.37 1imvA1 LEU 138 HG -0.12 0.38 -0.20 -0.04 1.64 1.66 1imvA1 LEU 138 HD13 -0.08 -0.05 -0.06 -0.04 0.93 0.71 1imvA1 LEU 138 HD23 -0.23 -0.05 -0.10 -0.04 0.89 0.47 1imvA1 GLU 139 H -0.11 0.65 -0.01 -0.55 8.60 8.59 1imvA1 GLU 139 HA -0.00 -0.14 0.42 -0.75 4.29 3.81 1imvA1 GLU 139 HB2 -0.05 0.07 0.10 -0.04 2.09 2.17 1imvA1 GLU 139 HB3 -0.03 0.04 0.05 -0.04 1.99 2.00 1imvA1 GLU 139 HG2 0.01 -0.05 -0.13 -0.04 2.34 2.13 1imvA1 GLU 139 HG3 -0.01 -0.05 -0.07 -0.04 2.34 2.18 1imvA1 LYS 140 H -0.04 0.35 -0.33 -0.55 8.42 7.85 1imvA1 LYS 140 HA -0.02 0.04 0.46 -0.75 4.32 4.05 1imvA1 LYS 140 HB2 -0.02 0.07 0.15 -0.04 1.87 2.03 1imvA1 LYS 140 HB3 -0.03 0.01 0.25 -0.04 1.79 1.98 1imvA1 LYS 140 HG2 -0.03 -0.00 -0.17 -0.04 1.46 1.23 1imvA1 LYS 140 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.40 1imvA1 LYS 140 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 1imvA1 LYS 140 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 1imvA1 LYS 140 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1imvA1 LYS 140 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1imvA1 SER 141 H -0.04 0.51 0.11 -0.55 8.46 8.49 1imvA1 SER 141 HA -0.13 0.04 0.47 -0.75 4.49 4.12 1imvA1 SER 141 HB2 -0.16 0.07 0.09 -0.04 3.95 3.91 1imvA1 SER 141 HB3 -0.42 0.06 0.01 -0.04 3.93 3.54 1imvA1 TYR 142 H 0.08 0.52 -0.04 -0.55 8.29 8.30 1imvA1 TYR 142 HA 0.01 0.20 0.93 -0.75 4.56 4.95 1imvA1 TYR 142 HB2 -0.06 0.11 0.05 -0.04 3.06 3.12 1imvA1 TYR 142 HB3 -0.04 -0.04 0.05 -0.04 2.98 2.91 1imvA1 TYR 142 HD2 -0.17 0.05 -0.02 -0.04 7.15 6.97 1imvA1 TYR 142 HE2 -0.77 -0.04 -0.11 -0.04 6.85 5.89 1imvA1 GLY 143 H 0.03 0.20 -0.41 -0.55 8.43 7.70 1imvA1 GLY 143 HA2 0.04 0.26 0.41 -0.51 4.01 4.21 1imvA1 GLY 143 HA3 0.05 -0.02 0.36 -0.51 4.01 3.89 1imvA1 THR 144 H 0.05 0.21 -0.12 -0.55 8.28 7.88 1imvA1 THR 144 HA 0.11 0.07 0.62 -0.75 4.39 4.43 1imvA1 THR 144 HB 0.14 0.22 -0.20 -0.04 4.32 4.44 1imvA1 THR 144 HG23 0.04 -0.04 -0.25 -0.04 1.22 0.93 1imvA1 ARG 145 H 0.06 0.18 0.13 -0.55 8.46 8.28 1imvA1 ARG 145 HA -0.02 0.17 0.90 -0.75 4.34 4.64 1imvA1 ARG 145 HB2 0.03 -0.03 0.07 -0.04 1.90 1.93 1imvA1 ARG 145 HB3 0.01 0.08 0.04 -0.04 1.80 1.89 1imvA1 ARG 145 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.62 1imvA1 ARG 145 HG3 0.02 -0.04 -0.19 -0.04 1.67 1.42 1imvA1 ARG 145 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.19 1imvA1 ARG 145 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.18 1imvA1 PRO 146 HA -0.08 0.17 0.58 -0.51 4.44 4.60 1imvA1 PRO 146 HB2 0.24 -0.03 -0.05 -0.04 2.28 2.40 1imvA1 PRO 146 HB3 0.35 0.04 0.02 -0.04 2.02 2.38 1imvA1 PRO 146 HG2 0.23 -0.00 0.02 -0.04 2.03 2.23 1imvA1 PRO 146 HG3 0.13 0.06 -0.01 -0.04 2.03 2.17 1imvA1 PRO 146 HD2 0.03 0.06 0.20 -0.04 3.68 3.93 1imvA1 PRO 146 HD3 -0.05 0.20 0.26 -0.04 3.65 4.02 1imvA1 ARG 147 H -0.15 0.46 0.37 -0.55 8.46 8.58 1imvA1 ARG 147 HA -0.04 0.16 0.84 -0.75 4.34 4.55 1imvA1 ARG 147 HB2 -0.20 0.07 0.00 -0.04 1.90 1.73 1imvA1 ARG 147 HB3 -0.23 -0.02 0.12 -0.04 1.80 1.64 1imvA1 ARG 147 HG2 -0.14 -0.04 -0.12 -0.04 1.67 1.33 1imvA1 ARG 147 HG3 -0.08 -0.06 -0.43 -0.04 1.67 1.06 1imvA1 ARG 147 HD2 -0.03 -0.04 0.07 -0.04 3.22 3.18 1imvA1 ARG 147 HD3 -0.05 0.02 -0.03 -0.04 3.22 3.12 1imvA1 VAL 148 H 0.01 0.21 0.09 -0.55 8.24 8.00 1imvA1 VAL 148 HA 0.09 0.16 0.95 -0.75 4.13 4.58 1imvA1 VAL 148 HB 0.02 -0.05 0.09 -0.04 2.12 2.14 1imvA1 VAL 148 HG13 0.03 0.06 -0.10 -0.04 0.97 0.92 1imvA1 VAL 148 HG23 0.07 0.01 -0.12 -0.04 0.95 0.87 1imvA1 LEU 149 H 0.02 0.77 0.08 -0.55 8.37 8.69 1imvA1 LEU 149 HA -0.02 -0.05 0.34 -0.75 4.35 3.87 1imvA1 LEU 149 HB2 -0.00 0.43 0.12 -0.04 1.64 2.15 1imvA1 LEU 149 HB3 -0.00 -0.14 -0.08 -0.04 1.64 1.37 1imvA1 LEU 149 HG -0.02 -0.13 -0.04 -0.04 1.64 1.41 1imvA1 LEU 149 HD13 -0.05 0.00 -0.08 -0.04 0.93 0.76 1imvA1 LEU 149 HD23 -0.03 0.03 -0.18 -0.04 0.89 0.67 1imvA1 THR 150 H -0.01 0.06 0.16 -0.55 8.28 7.95 1imvA1 THR 150 HA 0.00 0.22 0.64 -0.75 4.39 4.50 1imvA1 THR 150 HB -0.00 -0.01 0.13 -0.04 4.32 4.40 1imvA1 THR 150 HG23 0.00 -0.08 -0.07 -0.04 1.22 1.03 1imvA1 GLY 151 H -0.00 0.06 -0.11 -0.55 8.43 7.84 1imvA1 GLY 151 HA2 -0.00 0.06 0.29 -0.51 4.01 3.84 1imvA1 GLY 151 HA3 -0.00 0.25 0.75 -0.51 4.01 4.50 1imvA1 ASN 152 H -0.00 0.08 -0.46 -0.55 8.53 7.61 1imvA1 ASN 152 HA 0.00 0.23 0.58 -0.75 4.76 4.82 1imvA1 ASN 152 HB2 0.00 0.14 0.05 -0.04 2.88 3.03 1imvA1 ASN 152 HB3 0.00 -0.12 0.14 -0.04 2.79 2.77 1imvA1 ASN 152 HD21 0.00 0.04 0.00 -0.04 7.03 7.03 1imvA1 ASN 152 HD22 0.00 0.07 0.01 -0.04 7.74 7.78 1imvA1 PRO 153 HA -0.00 0.06 0.35 -0.51 4.44 4.34 1imvA1 PRO 153 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.28 1imvA1 PRO 153 HB3 -0.00 0.15 0.08 -0.04 2.02 2.20 1imvA1 PRO 153 HG2 0.00 -0.12 0.13 -0.04 2.03 2.00 1imvA1 PRO 153 HG3 0.00 0.12 0.10 -0.04 2.03 2.21 1imvA1 PRO 153 HD2 0.00 0.06 0.31 -0.04 3.68 4.01 1imvA1 PRO 153 HD3 -0.00 0.36 0.29 -0.04 3.65 4.26 1imvA1 ARG 154 H 0.00 0.18 -0.09 -0.55 8.46 8.00 1imvA1 ARG 154 HA 0.00 0.11 0.42 -0.75 4.34 4.12 1imvA1 ARG 154 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 1imvA1 ARG 154 HB3 0.00 0.06 -0.09 -0.04 1.80 1.73 1imvA1 ARG 154 HG2 0.00 0.02 0.03 -0.04 1.67 1.69 1imvA1 ARG 154 HG3 0.00 0.01 0.01 -0.04 1.67 1.65 1imvA1 ARG 154 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 1imvA1 ARG 154 HD3 0.00 0.04 -0.01 -0.04 3.22 3.21 1imvA1 LEU 155 H 0.00 0.10 -0.30 -0.55 8.37 7.62 1imvA1 LEU 155 HA 0.01 0.13 0.54 -0.75 4.35 4.27 1imvA1 LEU 155 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 1imvA1 LEU 155 HB3 0.00 0.02 0.07 -0.04 1.64 1.69 1imvA1 LEU 155 HG 0.01 0.03 0.04 -0.04 1.64 1.68 1imvA1 LEU 155 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1imvA1 LEU 155 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1imvA1 ASP 156 H 0.00 0.63 -0.03 -0.55 8.40 8.45 1imvA1 ASP 156 HA -0.00 0.05 0.45 -0.75 4.63 4.37 1imvA1 ASP 156 HB2 -0.01 0.15 0.03 -0.04 2.71 2.84 1imvA1 ASP 156 HB3 -0.02 0.02 -0.05 -0.04 2.70 2.61 1imvA1 LEU 157 H 0.00 0.45 -0.19 -0.55 8.37 8.09 1imvA1 LEU 157 HA 0.01 0.03 0.51 -0.75 4.35 4.14 1imvA1 LEU 157 HB2 0.00 -0.06 0.10 -0.04 1.64 1.65 1imvA1 LEU 157 HB3 0.01 0.13 0.08 -0.04 1.64 1.82 1imvA1 LEU 157 HG 0.01 -0.05 0.01 -0.04 1.64 1.57 1imvA1 LEU 157 HD13 0.00 -0.05 -0.01 -0.04 0.93 0.84 1imvA1 LEU 157 HD23 0.01 0.06 -0.22 -0.04 0.89 0.70 1imvA1 GLN 158 H 0.01 0.26 -0.36 -0.55 8.47 7.83 1imvA1 GLN 158 HA 0.02 0.07 0.40 -0.75 4.36 4.10 1imvA1 GLN 158 HB2 0.02 0.10 0.16 -0.04 2.15 2.38 1imvA1 GLN 158 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 1imvA1 GLN 158 HG2 0.01 0.50 0.27 -0.04 2.40 3.13 1imvA1 GLN 158 HG3 0.01 -0.10 0.06 -0.04 2.39 2.33 1imvA1 GLN 158 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1imvA1 GLN 158 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.62 1imvA1 GLU 159 H 0.02 0.45 -0.12 -0.55 8.60 8.41 1imvA1 GLU 159 HA 0.06 0.03 0.35 -0.75 4.29 3.98 1imvA1 GLU 159 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 1imvA1 GLU 159 HB3 0.01 0.06 0.19 -0.04 1.99 2.20 1imvA1 GLU 159 HG2 -0.02 -0.04 -0.05 -0.04 2.34 2.19 1imvA1 GLU 159 HG3 -0.01 0.03 -0.32 -0.04 2.34 2.00 1imvA1 ILE 160 H 0.03 0.44 -0.19 -0.55 8.25 7.97 1imvA1 ILE 160 HA 0.09 0.03 0.35 -0.75 4.18 3.89 1imvA1 ILE 160 HB 0.03 0.06 0.11 -0.04 1.89 2.04 1imvA1 ILE 160 HG12 -0.09 -0.02 -0.03 -0.04 1.49 1.31 1imvA1 ILE 160 HG13 -0.03 0.19 0.07 -0.04 1.21 1.40 1imvA1 ILE 160 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 1imvA1 ILE 160 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.68 1imvA1 ASN 161 H 0.06 0.50 -0.17 -0.55 8.53 8.38 1imvA1 ASN 161 HA 0.09 -0.04 0.32 -0.75 4.76 4.38 1imvA1 ASN 161 HB2 0.04 0.14 0.15 -0.04 2.88 3.17 1imvA1 ASN 161 HB3 0.03 -0.03 -0.02 -0.04 2.79 2.73 1imvA1 ASN 161 HD21 0.02 0.12 -0.04 -0.04 7.03 7.08 1imvA1 ASN 161 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.66 1imvA1 ASN 162 H 0.09 0.59 -0.23 -0.55 8.53 8.43 1imvA1 ASN 162 HA 0.03 0.04 0.52 -0.75 4.76 4.60 1imvA1 ASN 162 HB2 0.08 0.12 0.13 -0.04 2.88 3.17 1imvA1 ASN 162 HB3 0.05 -0.06 0.03 -0.04 2.79 2.78 1imvA1 ASN 162 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 1imvA1 ASN 162 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.67 1imvA1 TRP 163 H 0.27 0.50 -0.19 -0.55 7.97 8.01 1imvA1 TRP 163 HA 0.00 0.03 0.49 -0.75 4.62 4.39 1imvA1 TRP 163 HB2 -0.00 0.02 0.10 -0.04 3.23 3.30 1imvA1 TRP 163 HB3 -0.00 0.14 0.22 -0.04 3.23 3.55 1imvA1 TRP 163 HD1 0.00 -0.01 0.00 -0.04 7.22 7.17 1imvA1 TRP 163 HE1 0.00 0.04 -0.00 -0.04 10.20 10.20 1imvA1 TRP 163 HE3 0.00 0.02 -0.17 -0.04 7.59 7.40 1imvA1 TRP 163 HZ2 0.01 0.14 -0.09 -0.04 7.44 7.47 1imvA1 TRP 163 HZ3 0.01 -0.04 -0.22 -0.04 7.13 6.85 1imvA1 TRP 163 HH2 0.02 -0.04 -0.51 -0.04 7.19 6.62 1imvA1 VAL 164 H 0.31 0.65 0.03 -0.55 8.24 8.67 1imvA1 VAL 164 HA -0.38 0.06 0.39 -0.75 4.13 3.45 1imvA1 VAL 164 HB 0.08 -0.02 0.07 -0.04 2.12 2.20 1imvA1 VAL 164 HG13 0.50 0.04 -0.07 -0.04 0.97 1.41 1imvA1 VAL 164 HG23 0.07 0.01 -0.19 -0.04 0.95 0.80 1imvA1 GLN 165 H -0.06 0.13 -1.27 -0.55 8.47 6.72 1imvA1 GLN 165 HA -0.07 0.07 0.76 -0.75 4.36 4.37 1imvA1 GLN 165 HB2 -0.01 0.43 0.22 -0.04 2.15 2.75 1imvA1 GLN 165 HB3 -0.04 0.02 0.06 -0.04 2.02 2.03 1imvA1 GLN 165 HG2 -0.02 -0.03 -0.02 -0.04 2.40 2.29 1imvA1 GLN 165 HG3 -0.04 -0.06 -0.02 -0.04 2.39 2.24 1imvA1 GLN 165 HE21 -0.01 0.03 -0.09 -0.04 6.97 6.86 1imvA1 GLN 165 HE22 0.00 0.08 -0.04 -0.04 7.69 7.70 1imvA1 ALA 166 H -0.11 0.64 0.17 -0.55 8.40 8.55 1imvA1 ALA 166 HA -0.09 0.03 0.40 -0.75 4.34 3.92 1imvA1 ALA 166 HB3 -0.12 0.01 0.14 -0.04 1.41 1.40 1imvA1 GLN 167 H -0.39 0.40 -0.26 -0.55 8.47 7.67 1imvA1 GLN 167 HA -0.27 0.09 0.37 -0.75 4.36 3.79 1imvA1 GLN 167 HB2 -0.89 0.30 0.15 -0.04 2.15 1.67 1imvA1 GLN 167 HB3 -0.43 -0.02 -0.13 -0.04 2.02 1.40 1imvA1 GLN 167 HG2 -0.96 -0.07 -0.08 -0.04 2.40 1.25 1imvA1 GLN 167 HG3 -0.33 0.04 -0.06 -0.04 2.39 2.00 1imvA1 GLN 167 HE21 -0.14 -0.02 0.01 -0.04 6.97 6.78 1imvA1 GLN 167 HE22 -0.14 0.05 0.02 -0.04 7.69 7.58 1imvA1 MET 168 H -0.18 0.19 -0.43 -0.55 8.47 7.50 1imvA1 MET 168 HA -0.05 0.17 0.44 -0.75 4.52 4.33 1imvA1 MET 168 HB2 -0.08 0.31 0.09 -0.04 2.15 2.43 1imvA1 MET 168 HB3 -0.09 -0.33 0.09 -0.04 2.03 1.66 1imvA1 MET 168 HG2 0.04 -0.03 -0.17 -0.04 2.63 2.43 1imvA1 MET 168 HG3 0.06 0.05 -0.08 -0.04 2.56 2.54 1imvA1 MET 168 HE3 -0.00 -0.00 -0.50 -0.04 2.10 1.56 1imvA1 LYS 169 H -0.10 0.28 -1.03 -0.55 8.42 7.01 1imvA1 LYS 169 HA -0.07 0.04 0.22 -0.75 4.32 3.75 1imvA1 LYS 169 HB2 -0.06 0.04 -0.36 -0.04 1.87 1.45 1imvA1 LYS 169 HB3 -0.06 -0.05 0.17 -0.04 1.79 1.81 1imvA1 LYS 169 HG2 -0.03 -0.04 -0.02 -0.04 1.46 1.33 1imvA1 LYS 169 HG3 -0.05 -0.06 0.04 -0.04 1.46 1.35 1imvA1 LYS 169 HD2 -0.07 0.24 0.01 -0.04 1.69 1.82 1imvA1 LYS 169 HD3 -0.04 0.04 -0.07 -0.04 1.68 1.57 1imvA1 LYS 169 HE2 -0.04 0.02 0.05 -0.04 2.99 2.98 1imvA1 LYS 169 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.87 1imvA1 GLY 170 H -0.09 0.35 -0.38 -0.55 8.43 7.77 1imvA1 GLY 170 HA2 -0.07 -0.06 0.26 -0.51 4.01 3.63 1imvA1 GLY 170 HA3 -0.06 -0.00 0.32 -0.51 4.01 3.76 1imvA1 LYS 171 H -0.15 0.20 -0.12 -0.55 8.42 7.81 1imvA1 LYS 171 HA -0.19 0.17 0.82 -0.75 4.32 4.36 1imvA1 LYS 171 HB2 -0.64 0.01 0.01 -0.04 1.87 1.20 1imvA1 LYS 171 HB3 -0.97 -0.09 0.10 -0.04 1.79 0.79 1imvA1 LYS 171 HG2 -0.20 -0.01 -0.18 -0.04 1.46 1.03 1imvA1 LYS 171 HG3 -0.19 0.28 -0.28 -0.04 1.46 1.23 1imvA1 LYS 171 HD2 -0.17 -0.01 -0.08 -0.04 1.69 1.38 1imvA1 LYS 171 HD3 -0.21 -0.09 -0.05 -0.04 1.68 1.29 1imvA1 LYS 171 HE2 -0.06 0.04 -0.08 -0.04 2.99 2.85 1imvA1 LYS 171 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1imvA1 LEU 172 H -0.08 0.12 -0.08 -0.55 8.37 7.78 1imvA1 LEU 172 HA -0.00 0.17 0.85 -0.75 4.35 4.62 1imvA1 LEU 172 HB2 -0.01 0.02 -0.01 -0.04 1.64 1.60 1imvA1 LEU 172 HB3 0.02 0.01 -0.12 -0.04 1.64 1.50 1imvA1 LEU 172 HG 0.02 -0.02 -0.27 -0.04 1.64 1.32 1imvA1 LEU 172 HD13 0.06 -0.00 -0.13 -0.04 0.93 0.81 1imvA1 LEU 172 HD23 0.15 0.08 -0.11 -0.04 0.89 0.96 1imvA1 ALA 173 H 0.00 0.14 0.02 -0.55 8.40 8.01 1imvA1 ALA 173 HA -0.01 0.02 0.29 -0.75 4.34 3.89 1imvA1 ALA 173 HB3 -0.00 0.02 -0.00 -0.04 1.41 1.38 1imvA1 ARG 174 H -0.01 0.10 0.14 -0.55 8.46 8.14 1imvA1 ARG 174 HA 0.01 0.00 0.40 -0.75 4.34 3.99 1imvA1 SER 175 H 0.01 0.04 0.17 -0.55 8.46 8.13 1imvA1 SER 175 HA -0.01 0.14 0.36 -0.75 4.49 4.23 1imvA1 SER 175 HB2 -0.01 0.11 0.08 -0.04 3.95 4.09 1imvA1 SER 175 HB3 0.01 -0.04 0.04 -0.04 3.93 3.90 1imvA1 THR 176 H -0.01 0.15 -0.00 -0.55 8.28 7.87 1imvA1 THR 176 HA 0.00 0.05 0.52 -0.75 4.39 4.20 1imvA1 THR 176 HB 0.00 0.15 -0.10 -0.04 4.32 4.33 1imvA1 THR 176 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.13 1imvA1 LYS 177 H -0.00 0.07 0.02 -0.55 8.42 7.95 1imvA1 LYS 177 HA -0.01 0.25 0.82 -0.75 4.32 4.62 1imvA1 GLU 178 H -0.00 -0.09 -0.12 -0.55 8.60 7.85 1imvA1 GLU 178 HA -0.00 -0.09 0.30 -0.75 4.29 3.75 1imvA1 ILE 179 H -0.00 -0.00 0.01 -0.55 8.25 7.71 1imvA1 ILE 179 HA -0.01 0.04 0.23 -0.75 4.18 3.68 1imvA1 ILE 179 HB -0.02 0.12 -0.08 -0.04 1.89 1.87 1imvA1 ILE 179 HG12 -0.01 -0.10 0.02 -0.04 1.49 1.36 1imvA1 ILE 179 HG13 -0.01 0.11 -0.21 -0.04 1.21 1.06 1imvA1 ILE 179 HG23 -0.02 -0.03 -0.07 -0.04 0.93 0.77 1imvA1 ILE 179 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.67 1imvA1 PRO 180 HA 0.00 0.06 0.42 -0.51 4.44 4.41 1imvA1 PRO 180 HB2 0.00 0.12 -0.13 -0.04 2.28 2.23 1imvA1 PRO 180 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 1imvA1 PRO 180 HG2 0.01 -0.00 0.00 -0.04 2.03 2.00 1imvA1 PRO 180 HG3 0.00 0.09 0.03 -0.04 2.03 2.11 1imvA1 PRO 180 HD2 -0.01 0.05 0.06 -0.04 3.68 3.74 1imvA1 PRO 180 HD3 -0.01 0.08 0.09 -0.04 3.65 3.78 1imvA1 ASP 181 H 0.00 0.11 0.13 -0.55 8.40 8.10 1imvA1 ASP 181 HA 0.00 0.08 0.39 -0.75 4.63 4.35 1imvA1 GLU 182 H 0.01 0.05 -0.08 -0.55 8.60 8.03 1imvA1 GLU 182 HA 0.01 0.14 0.72 -0.75 4.29 4.40 1imvA1 ILE 183 H 0.00 0.29 0.10 -0.55 8.25 8.10 1imvA1 ILE 183 HA -0.00 0.11 0.70 -0.75 4.18 4.23 1imvA1 ILE 183 HB -0.01 -0.01 -0.07 -0.04 1.89 1.77 1imvA1 ILE 183 HG12 -0.01 -0.00 -0.14 -0.04 1.49 1.30 1imvA1 ILE 183 HG13 -0.01 0.17 -0.69 -0.04 1.21 0.64 1imvA1 ILE 183 HG23 -0.03 -0.01 -0.45 -0.04 0.93 0.39 1imvA1 ILE 183 HD13 -0.03 -0.04 -0.16 -0.04 0.88 0.61 1imvA1 SER 184 H -0.01 0.10 0.07 -0.55 8.46 8.08 1imvA1 SER 184 HA 0.02 0.16 0.92 -0.75 4.49 4.83 1imvA1 SER 184 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 1imvA1 SER 184 HB3 -0.01 0.28 0.35 -0.04 3.93 4.50 1imvA1 ILE 185 H -0.05 0.22 0.34 -0.55 8.25 8.21 1imvA1 ILE 185 HA -0.13 0.31 1.02 -0.75 4.18 4.62 1imvA1 ILE 185 HB -0.17 -0.06 0.01 -0.04 1.89 1.63 1imvA1 ILE 185 HG12 0.28 0.07 -0.13 -0.04 1.49 1.66 1imvA1 ILE 185 HG13 0.00 -0.09 -0.39 -0.04 1.21 0.68 1imvA1 ILE 185 HG23 -0.38 0.00 -0.21 -0.04 0.93 0.30 1imvA1 ILE 185 HD13 -0.38 -0.00 -0.27 -0.04 0.88 0.19 1imvA1 LEU 186 H -0.28 1.06 0.39 -0.55 8.37 9.00 1imvA1 LEU 186 HA -0.11 0.25 1.15 -0.75 4.35 4.89 1imvA1 LEU 186 HB2 -0.09 -0.05 -0.06 -0.04 1.64 1.40 1imvA1 LEU 186 HB3 -0.16 -0.02 0.11 -0.04 1.64 1.53 1imvA1 LEU 186 HG -0.11 0.05 -0.37 -0.04 1.64 1.17 1imvA1 LEU 186 HD13 -0.03 0.05 -0.07 -0.04 0.93 0.83 1imvA1 LEU 186 HD23 -0.08 -0.02 -0.13 -0.04 0.89 0.62 1imvA1 LEU 187 H -0.09 0.55 0.46 -0.55 8.37 8.74 1imvA1 LEU 187 HA -0.17 0.27 1.08 -0.75 4.35 4.78 1imvA1 LEU 187 HB2 -0.04 -0.09 0.16 -0.04 1.64 1.63 1imvA1 LEU 187 HB3 -0.06 0.04 0.01 -0.04 1.64 1.58 1imvA1 LEU 187 HG -0.15 -0.04 -0.15 -0.04 1.64 1.25 1imvA1 LEU 187 HD13 -0.08 -0.01 -0.17 -0.04 0.93 0.63 1imvA1 LEU 187 HD23 -0.20 0.02 -0.11 -0.04 0.89 0.57 1imvA1 LEU 188 H -0.10 0.59 0.39 -0.55 8.37 8.70 1imvA1 LEU 188 HA 0.03 0.24 1.06 -0.75 4.35 4.92 1imvA1 LEU 188 HB2 -0.10 -0.04 -0.16 -0.04 1.64 1.29 1imvA1 LEU 188 HB3 -0.15 -0.02 0.12 -0.04 1.64 1.55 1imvA1 LEU 188 HG 0.20 0.02 -0.22 -0.04 1.64 1.60 1imvA1 LEU 188 HD13 0.06 0.02 -0.09 -0.04 0.93 0.88 1imvA1 LEU 188 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.66 1imvA1 GLY 189 H 0.16 0.57 0.29 -0.55 8.43 8.90 1imvA1 GLY 189 HA2 0.19 0.38 1.10 -0.51 4.01 5.18 1imvA1 GLY 189 HA3 0.21 -0.10 0.16 -0.51 4.01 3.77 1imvA1 VAL 190 H 0.23 0.69 0.33 -0.55 8.24 8.93 1imvA1 VAL 190 HA 0.06 0.37 1.29 -0.75 4.13 5.10 1imvA1 VAL 190 HB 0.08 0.08 0.06 -0.04 2.12 2.29 1imvA1 VAL 190 HG13 0.16 -0.05 -0.12 -0.04 0.97 0.92 1imvA1 VAL 190 HG23 0.11 -0.00 -0.04 -0.04 0.95 0.98 1imvA1 ALA 191 H 0.09 0.63 0.51 -0.55 8.40 9.09 1imvA1 ALA 191 HA 0.17 0.42 1.03 -0.75 4.34 5.21 1imvA1 ALA 191 HB3 0.11 -0.04 0.07 -0.04 1.41 1.50 1imvA1 HIS 192 H 0.31 0.68 0.48 -0.55 8.41 9.33 1imvA1 HIS 192 HA 0.29 0.17 1.05 -0.75 4.63 5.38 1imvA1 HIS 192 HB2 0.09 -0.05 -0.08 -0.04 3.26 3.18 1imvA1 HIS 192 HB3 0.08 -0.00 0.09 -0.04 3.20 3.33 1imvA1 HIS 192 HD2 -0.03 0.03 -0.17 -0.04 6.97 6.76 1imvA1 HIS 192 HE1 -0.05 -0.04 -0.09 -0.04 7.75 7.54 1imvA1 PHE 193 H -0.72 0.60 0.38 -0.55 8.34 8.04 1imvA1 PHE 193 HA -0.21 0.33 0.81 -0.75 4.62 4.80 1imvA1 PHE 193 HB2 0.11 0.02 -0.21 -0.04 3.15 3.03 1imvA1 PHE 193 HB3 -0.43 -0.09 0.08 -0.04 3.06 2.58 1imvA1 PHE 193 HD2 -0.35 -0.00 -0.24 -0.04 7.28 6.65 1imvA1 PHE 193 HE2 -0.06 -0.07 -0.11 -0.04 7.38 7.10 1imvA1 PHE 193 HZ -0.06 -0.01 -0.10 -0.04 7.32 7.11 1imvA1 LYS 194 H -0.82 0.45 0.07 -0.55 8.42 7.56 1imvA1 LYS 194 HA -0.57 0.30 0.82 -0.75 4.32 4.12 1imvA1 LYS 194 HB2 -0.14 -0.03 -0.12 -0.04 1.87 1.54 1imvA1 LYS 194 HB3 -0.20 0.03 0.18 -0.04 1.79 1.76 1imvA1 LYS 194 HG2 -0.19 -0.01 -0.01 -0.04 1.46 1.22 1imvA1 LYS 194 HG3 -0.07 -0.04 -0.03 -0.04 1.46 1.29 1imvA1 LYS 194 HD2 -0.14 -0.02 -0.09 -0.04 1.69 1.40 1imvA1 LYS 194 HD3 -0.23 0.18 -0.19 -0.04 1.68 1.40 1imvA1 LYS 194 HE2 -0.06 -0.03 -0.05 -0.04 2.99 2.81 1imvA1 LYS 194 HE3 -0.06 -0.07 -0.11 -0.04 2.99 2.71 1imvA1 GLY 195 H -0.72 0.17 0.10 -0.55 8.43 7.43 1imvA1 GLY 195 HA2 -0.46 0.28 0.87 -0.51 4.01 4.19 1imvA1 GLY 195 HA3 -0.45 -0.05 0.33 -0.51 4.01 3.32 1imvA1 GLN 196 H -0.19 0.21 0.17 -0.55 8.47 8.12 1imvA1 GLN 196 HA -0.24 0.27 0.75 -0.75 4.36 4.38 1imvA1 GLN 196 HB2 -0.05 -0.09 -0.01 -0.04 2.15 1.96 1imvA1 GLN 196 HB3 -0.01 0.03 -0.15 -0.04 2.02 1.85 1imvA1 GLN 196 HG2 -0.10 0.23 -0.34 -0.04 2.40 2.15 1imvA1 GLN 196 HG3 -0.09 0.01 -0.29 -0.04 2.39 1.98 1imvA1 GLN 196 HE21 -0.00 -0.03 -0.06 -0.04 6.97 6.84 1imvA1 GLN 196 HE22 -0.03 0.02 -0.10 -0.04 7.69 7.54 1imvA1 TRP 197 H -0.03 0.43 0.24 -0.55 7.97 8.07 1imvA1 TRP 197 HA 0.04 0.24 0.73 -0.75 4.62 4.88 1imvA1 TRP 197 HB2 0.03 0.14 -0.06 -0.04 3.23 3.29 1imvA1 TRP 197 HB3 0.02 -0.01 0.21 -0.04 3.23 3.40 1imvA1 TRP 197 HD1 0.17 0.18 -0.06 -0.04 7.22 7.46 1imvA1 TRP 197 HE1 -0.08 0.39 0.08 -0.04 10.20 10.54 1imvA1 TRP 197 HE3 0.03 0.14 -0.12 -0.04 7.59 7.59 1imvA1 TRP 197 HZ2 -1.33 -0.01 -0.12 -0.04 7.44 5.94 1imvA1 TRP 197 HZ3 -0.04 -0.03 -0.12 -0.04 7.13 6.90 1imvA1 TRP 197 HH2 -1.02 -0.02 -0.13 -0.04 7.19 5.97 1imvA1 VAL 198 H 0.22 0.42 0.16 -0.55 8.24 8.49 1imvA1 VAL 198 HA 0.08 0.05 0.49 -0.75 4.13 4.00 1imvA1 VAL 198 HB 0.04 -0.01 0.06 -0.04 2.12 2.17 1imvA1 VAL 198 HG13 0.08 0.04 -0.18 -0.04 0.97 0.87 1imvA1 VAL 198 HG23 0.04 0.01 -0.07 -0.04 0.95 0.89 1imvA1 THR 199 H 0.12 0.17 -0.08 -0.55 8.28 7.95 1imvA1 THR 199 HA -0.01 0.18 0.82 -0.75 4.39 4.62 1imvA1 THR 199 HB -0.19 0.01 0.14 -0.04 4.32 4.24 1imvA1 THR 199 HG23 -0.19 0.06 0.01 -0.04 1.22 1.06 1imvA1 LYS 200 H 0.00 0.43 0.13 -0.55 8.42 8.43 1imvA1 LYS 200 HA 0.22 0.22 0.44 -0.75 4.32 4.44 1imvA1 LYS 200 HB2 0.12 0.11 0.14 -0.04 1.87 2.20 1imvA1 LYS 200 HB3 0.11 -0.19 0.10 -0.04 1.79 1.76 1imvA1 LYS 200 HG2 0.02 0.14 -0.05 -0.04 1.46 1.54 1imvA1 LYS 200 HG3 -0.01 -0.08 -0.08 -0.04 1.46 1.25 1imvA1 LYS 200 HD2 0.02 -0.07 -0.11 -0.04 1.69 1.49 1imvA1 LYS 200 HD3 0.05 0.10 -0.15 -0.04 1.68 1.63 1imvA1 LYS 200 HE2 0.04 0.08 -0.05 -0.04 2.99 3.02 1imvA1 LYS 200 HE3 0.04 -0.07 -0.02 -0.04 2.99 2.90 1imvA1 PHE 201 H 0.31 0.53 0.31 -0.55 8.34 8.94 1imvA1 PHE 201 HA -0.09 0.18 0.82 -0.75 4.62 4.78 1imvA1 PHE 201 HB2 -0.03 -0.10 0.09 -0.04 3.15 3.07 1imvA1 PHE 201 HB3 -0.07 -0.01 -0.00 -0.04 3.06 2.93 1imvA1 PHE 201 HD2 -0.21 0.10 -0.09 -0.04 7.28 7.04 1imvA1 PHE 201 HE2 -1.23 0.01 -0.21 -0.04 7.38 5.91 1imvA1 PHE 201 HZ -0.85 -0.02 -0.16 -0.04 7.32 6.25 1imvA1 ASP 202 H 0.08 0.28 0.18 -0.55 8.40 8.39 1imvA1 ASP 202 HA 0.04 0.12 0.62 -0.75 4.63 4.66 1imvA1 ASP 202 HB2 0.01 0.10 0.15 -0.04 2.71 2.92 1imvA1 ASP 202 HB3 0.03 -0.01 0.23 -0.04 2.70 2.91 1imvA1 SER 203 H 0.06 0.28 0.22 -0.55 8.46 8.47 1imvA1 SER 203 HA 0.06 0.07 0.36 -0.75 4.49 4.22 1imvA1 SER 203 HB2 0.04 0.05 0.11 -0.04 3.95 4.10 1imvA1 SER 203 HB3 0.05 0.03 0.14 -0.04 3.93 4.11 1imvA1 ARG 204 H 0.03 -0.00 -0.47 -0.55 8.46 7.47 1imvA1 ARG 204 HA 0.02 0.18 0.57 -0.75 4.34 4.36 1imvA1 ARG 204 HB2 0.02 -0.01 -0.02 -0.04 1.90 1.84 1imvA1 ARG 204 HB3 0.01 0.04 0.09 -0.04 1.80 1.90 1imvA1 ARG 204 HG2 0.02 0.04 -0.04 -0.04 1.67 1.64 1imvA1 ARG 204 HG3 0.02 -0.08 0.01 -0.04 1.67 1.58 1imvA1 ARG 204 HD2 0.01 0.02 0.00 -0.04 3.22 3.22 1imvA1 ARG 204 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 1imvA1 LYS 205 H 0.04 0.58 -0.25 -0.55 8.42 8.24 1imvA1 LYS 205 HA 0.02 0.15 0.68 -0.75 4.32 4.41 1imvA1 LYS 205 HB2 0.03 -0.13 0.07 -0.04 1.87 1.79 1imvA1 LYS 205 HB3 0.05 0.07 0.14 -0.04 1.79 2.01 1imvA1 LYS 205 HG2 0.03 -0.02 0.08 -0.04 1.46 1.51 1imvA1 LYS 205 HG3 0.02 0.02 0.06 -0.04 1.46 1.52 1imvA1 LYS 205 HD2 0.01 0.08 -0.07 -0.04 1.69 1.67 1imvA1 LYS 205 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 1imvA1 LYS 205 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 1imvA1 LYS 205 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 1imvA1 THR 206 H 0.03 0.18 -0.38 -0.55 8.28 7.57 1imvA1 THR 206 HA 0.02 0.30 0.77 -0.75 4.39 4.72 1imvA1 THR 206 HB 0.02 0.09 0.13 -0.04 4.32 4.52 1imvA1 THR 206 HG23 0.01 -0.00 -0.33 -0.04 1.22 0.86 1imvA1 SER 207 H 0.02 0.43 0.26 -0.55 8.46 8.62 1imvA1 SER 207 HA 0.02 0.14 0.84 -0.75 4.49 4.74 1imvA1 SER 207 HB2 0.01 -0.02 0.03 -0.04 3.95 3.94 1imvA1 SER 207 HB3 0.02 0.04 -0.24 -0.04 3.93 3.71 1imvA1 LEU 208 H 0.01 0.11 0.10 -0.55 8.37 8.05 1imvA1 LEU 208 HA 0.02 0.05 0.22 -0.75 4.35 3.88 1imvA1 LEU 208 HB2 0.01 -0.03 0.09 -0.04 1.64 1.67 1imvA1 LEU 208 HB3 0.01 0.03 -0.13 -0.04 1.64 1.52 1imvA1 LEU 208 HG 0.01 0.00 -0.04 -0.04 1.64 1.57 1imvA1 LEU 208 HD13 0.01 0.01 -0.21 -0.04 0.93 0.71 1imvA1 LEU 208 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1imvA1 GLU 209 H 0.03 0.57 0.29 -0.55 8.60 8.93 1imvA1 GLU 209 HA 0.00 0.13 0.82 -0.75 4.29 4.49 1imvA1 GLU 209 HB2 0.03 0.06 0.01 -0.04 2.09 2.16 1imvA1 GLU 209 HB3 -0.00 -0.05 0.12 -0.04 1.99 2.02 1imvA1 GLU 209 HG2 0.02 0.16 -0.33 -0.04 2.34 2.16 1imvA1 GLU 209 HG3 0.03 -0.03 -0.07 -0.04 2.34 2.23 1imvA1 ASP 210 H -0.05 0.11 0.16 -0.55 8.40 8.07 1imvA1 ASP 210 HA -0.06 0.30 0.82 -0.75 4.63 4.93 1imvA1 ASP 210 HB2 -0.18 -0.03 0.15 -0.04 2.71 2.61 1imvA1 ASP 210 HB3 -0.40 0.01 -0.03 -0.04 2.70 2.24 1imvA1 PHE 211 H -0.01 0.71 0.40 -0.55 8.34 8.89 1imvA1 PHE 211 HA -0.19 0.25 0.91 -0.75 4.62 4.83 1imvA1 PHE 211 HB2 -0.03 0.00 -0.13 -0.04 3.15 2.95 1imvA1 PHE 211 HB3 -0.03 -0.11 0.03 -0.04 3.06 2.91 1imvA1 PHE 211 HD2 0.05 -0.05 -0.32 -0.04 7.28 6.93 1imvA1 PHE 211 HE2 0.21 0.16 -0.26 -0.04 7.38 7.44 1imvA1 PHE 211 HZ 0.20 0.09 -0.56 -0.04 7.32 7.00 1imvA1 TYR 212 H -0.57 0.68 0.24 -0.55 8.29 8.09 1imvA1 TYR 212 HA 0.03 0.06 0.81 -0.75 4.56 4.71 1imvA1 TYR 212 HB2 -0.14 0.04 0.27 -0.04 3.06 3.19 1imvA1 TYR 212 HB3 -0.04 0.02 0.06 -0.04 2.98 2.98 1imvA1 TYR 212 HD2 -0.06 0.07 -0.00 -0.04 7.15 7.11 1imvA1 TYR 212 HE2 -0.04 -0.02 -0.04 -0.04 6.85 6.71 1imvA1 LEU 213 H 0.21 0.31 0.37 -0.55 8.37 8.72 1imvA1 LEU 213 HA 0.34 0.18 0.47 -0.75 4.35 4.59 1imvA1 LEU 213 HB2 0.14 -0.06 0.03 -0.04 1.64 1.70 1imvA1 LEU 213 HB3 0.14 -0.00 0.09 -0.04 1.64 1.82 1imvA1 LEU 213 HG 0.22 0.05 0.01 -0.04 1.64 1.88 1imvA1 LEU 213 HD13 0.08 -0.03 -0.08 -0.04 0.93 0.86 1imvA1 LEU 213 HD23 0.18 0.00 0.02 -0.04 0.89 1.06 1imvA1 ASP 214 H 0.15 0.41 -0.06 -0.55 8.40 8.35 1imvA1 ASP 214 HA 0.07 0.10 0.21 -0.75 4.63 4.25 1imvA1 ASP 214 HB2 0.05 -0.14 0.17 -0.04 2.71 2.75 1imvA1 ASP 214 HB3 0.07 0.39 0.19 -0.04 2.70 3.31 1imvA1 GLU 215 H 0.02 0.17 0.09 -0.55 8.60 8.33 1imvA1 GLU 215 HA -0.03 0.12 0.39 -0.75 4.29 4.01 1imvA1 GLU 215 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 1imvA1 GLU 215 HB3 -0.02 0.06 0.13 -0.04 1.99 2.13 1imvA1 GLU 215 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1imvA1 GLU 215 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 1imvA1 GLU 216 H 0.03 -0.04 -0.33 -0.55 8.60 7.72 1imvA1 GLU 216 HA 0.02 0.26 0.98 -0.75 4.29 4.80 1imvA1 GLU 216 HB2 0.03 -0.04 0.02 -0.04 2.09 2.06 1imvA1 GLU 216 HB3 0.03 0.02 0.00 -0.04 1.99 2.00 1imvA1 GLU 216 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1imvA1 GLU 216 HG3 0.01 -0.04 -0.12 -0.04 2.34 2.14 1imvA1 ARG 217 H 0.07 0.04 -0.09 -0.55 8.46 7.93 1imvA1 ARG 217 HA 0.07 0.25 1.13 -0.75 4.34 5.04 1imvA1 ARG 217 HB2 0.08 -0.05 0.01 -0.04 1.90 1.91 1imvA1 ARG 217 HB3 0.07 0.07 -0.01 -0.04 1.80 1.89 1imvA1 ARG 217 HG2 0.04 0.05 -0.07 -0.04 1.67 1.65 1imvA1 ARG 217 HG3 0.05 -0.09 -0.43 -0.04 1.67 1.15 1imvA1 ARG 217 HD2 0.04 0.01 -0.06 -0.04 3.22 3.16 1imvA1 ARG 217 HD3 0.05 -0.07 -0.08 -0.04 3.22 3.09 1imvA1 THR 218 H 0.08 0.24 0.23 -0.55 8.28 8.28 1imvA1 THR 218 HA 0.13 0.20 1.10 -0.75 4.39 5.06 1imvA1 THR 218 HB 0.10 -0.03 0.03 -0.04 4.32 4.38 1imvA1 THR 218 HG23 -0.04 0.00 -0.12 -0.04 1.22 1.02 1imvA1 VAL 219 H 0.06 0.49 0.37 -0.55 8.24 8.61 1imvA1 VAL 219 HA 0.04 0.16 0.82 -0.75 4.13 4.39 1imvA1 VAL 219 HB 0.03 -0.01 0.12 -0.04 2.12 2.22 1imvA1 VAL 219 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.77 1imvA1 VAL 219 HG23 0.09 0.03 -0.09 -0.04 0.95 0.95 1imvA1 ARG 220 H 0.02 0.19 0.17 -0.55 8.46 8.29 1imvA1 ARG 220 HA 0.02 0.53 1.21 -0.75 4.34 5.35 1imvA1 ARG 220 HB2 0.01 -0.04 0.10 -0.04 1.90 1.93 1imvA1 ARG 220 HB3 0.01 0.01 -0.09 -0.04 1.80 1.69 1imvA1 ARG 220 HG2 0.01 0.02 -0.40 -0.04 1.67 1.25 1imvA1 ARG 220 HG3 0.01 -0.03 -0.09 -0.04 1.67 1.52 1imvA1 ARG 220 HD2 0.01 -0.02 -0.11 -0.04 3.22 3.05 1imvA1 ARG 220 HD3 0.01 -0.01 -0.12 -0.04 3.22 3.06 1imvA1 VAL 221 H 0.05 0.53 0.24 -0.55 8.24 8.51 1imvA1 VAL 221 HA 0.00 0.20 0.90 -0.75 4.13 4.49 1imvA1 VAL 221 HB -0.03 0.08 0.03 -0.04 2.12 2.15 1imvA1 VAL 221 HG13 -0.09 -0.01 -0.26 -0.04 0.97 0.56 1imvA1 VAL 221 HG23 0.07 0.03 -0.23 -0.04 0.95 0.78 1imvA1 PRO 222 HA 0.02 0.07 0.28 -0.51 4.44 4.30 1imvA1 PRO 222 HB2 0.02 0.02 -0.10 -0.04 2.28 2.18 1imvA1 PRO 222 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 1imvA1 PRO 222 HG2 0.03 0.00 0.13 -0.04 2.03 2.15 1imvA1 PRO 222 HG3 0.02 0.06 0.05 -0.04 2.03 2.11 1imvA1 PRO 222 HD2 0.00 0.12 0.22 -0.04 3.68 3.99 1imvA1 PRO 222 HD3 0.01 0.12 0.11 -0.04 3.65 3.85 1imvA1 MET 223 H 0.03 0.59 0.24 -0.55 8.47 8.78 1imvA1 MET 223 HA 0.04 0.09 0.80 -0.75 4.52 4.70 1imvA1 MET 223 HB2 0.03 0.03 0.09 -0.04 2.15 2.26 1imvA1 MET 223 HB3 0.03 0.05 -0.16 -0.04 2.03 1.91 1imvA1 MET 223 HG2 0.07 0.11 -0.28 -0.04 2.63 2.50 1imvA1 MET 223 HG3 0.06 -0.06 -0.12 -0.04 2.56 2.40 1imvA1 MET 223 HE3 0.18 -0.02 -0.20 -0.04 2.10 2.02 1imvA1 MET 224 H -0.08 0.73 0.14 -0.55 8.47 8.71 1imvA1 MET 224 HA -0.06 0.04 0.61 -0.75 4.52 4.36 1imvA1 MET 224 HB2 -0.61 0.09 0.04 -0.04 2.15 1.63 1imvA1 MET 224 HB3 -0.64 -0.06 -0.00 -0.04 2.03 1.28 1imvA1 MET 224 HG2 -0.11 -0.05 -0.13 -0.04 2.63 2.30 1imvA1 MET 224 HG3 -0.10 0.09 -0.13 -0.04 2.56 2.37 1imvA1 MET 224 HE3 -0.49 0.06 -0.25 -0.04 2.10 1.37 1imvA1 SER 225 H 0.11 0.14 0.11 -0.55 8.46 8.28 1imvA1 SER 225 HA 0.05 0.36 0.99 -0.75 4.49 5.14 1imvA1 SER 225 HB2 0.03 0.07 -0.19 -0.04 3.95 3.82 1imvA1 SER 225 HB3 0.04 0.10 0.04 -0.04 3.93 4.07 1imvA1 ASP 226 H 0.00 0.54 0.11 -0.55 8.40 8.51 1imvA1 ASP 226 HA -0.07 0.08 0.58 -0.75 4.63 4.47 1imvA1 ASP 226 HB2 -0.34 0.10 -0.12 -0.04 2.71 2.31 1imvA1 ASP 226 HB3 -0.19 -0.03 0.15 -0.04 2.70 2.59 1imvA1 PRO 227 HA -0.04 0.03 0.63 -0.51 4.44 4.56 1imvA1 PRO 227 HB2 -0.02 0.05 0.05 -0.04 2.28 2.32 1imvA1 PRO 227 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1imvA1 PRO 227 HG2 -0.03 0.04 0.02 -0.04 2.03 2.02 1imvA1 PRO 227 HG3 -0.02 0.05 0.04 -0.04 2.03 2.07 1imvA1 PRO 227 HD2 -0.05 0.11 0.18 -0.04 3.68 3.88 1imvA1 PRO 227 HD3 -0.01 0.15 0.06 -0.04 3.65 3.80 1imvA1 LYS 228 H -0.08 0.04 -0.34 -0.55 8.42 7.48 1imvA1 LYS 228 HA -0.06 0.24 0.80 -0.75 4.32 4.55 1imvA1 ALA 229 H -0.11 0.68 0.04 -0.55 8.40 8.47 1imvA1 ALA 229 HA -0.17 0.04 0.65 -0.75 4.34 4.11 1imvA1 ALA 229 HB3 -0.18 0.02 0.03 -0.04 1.41 1.23 1imvA1 VAL 230 H -0.13 0.15 0.18 -0.55 8.24 7.90 1imvA1 VAL 230 HA -0.08 0.35 1.14 -0.75 4.13 4.78 1imvA1 VAL 230 HB -0.07 0.01 0.02 -0.04 2.12 2.04 1imvA1 VAL 230 HG13 -0.08 -0.02 0.18 -0.04 0.97 1.02 1imvA1 VAL 230 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.79 1imvA1 LEU 231 H -0.09 0.45 0.21 -0.55 8.37 8.39 1imvA1 LEU 231 HA -0.06 0.18 0.84 -0.75 4.35 4.56 1imvA1 LEU 231 HB2 -0.09 0.05 0.00 -0.04 1.64 1.55 1imvA1 LEU 231 HB3 -0.11 -0.02 -0.18 -0.04 1.64 1.29 1imvA1 LEU 231 HG -0.12 -0.00 -0.24 -0.04 1.64 1.24 1imvA1 LEU 231 HD13 -0.13 -0.01 -0.45 -0.04 0.93 0.29 1imvA1 LEU 231 HD23 -0.20 -0.02 -0.26 -0.04 0.89 0.38 1imvA1 ARG 232 H -0.05 0.42 0.27 -0.55 8.46 8.55 1imvA1 ARG 232 HA -0.04 0.21 0.70 -0.75 4.34 4.45 1imvA1 ARG 232 HB2 -0.06 -0.05 0.12 -0.04 1.90 1.87 1imvA1 ARG 232 HB3 -0.07 0.07 -0.21 -0.04 1.80 1.55 1imvA1 ARG 232 HG2 -0.05 -0.02 -0.20 -0.04 1.67 1.36 1imvA1 ARG 232 HG3 -0.04 -0.03 -0.04 -0.04 1.67 1.52 1imvA1 ARG 232 HD2 -0.04 -0.05 -0.06 -0.04 3.22 3.03 1imvA1 ARG 232 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.06 1imvA1 TYR 233 H 0.03 0.80 0.35 -0.55 8.29 8.92 1imvA1 TYR 233 HA -0.16 0.39 1.09 -0.75 4.56 5.12 1imvA1 TYR 233 HB2 -0.17 -0.05 -0.19 -0.04 3.06 2.61 1imvA1 TYR 233 HB3 -0.13 0.04 0.03 -0.04 2.98 2.88 1imvA1 TYR 233 HD2 -0.13 0.01 -0.22 -0.04 7.15 6.77 1imvA1 TYR 233 HE2 0.13 -0.00 -0.10 -0.04 6.85 6.84 1imvA1 GLY 234 H -1.25 0.33 0.22 -0.55 8.43 7.18 1imvA1 GLY 234 HA2 -0.22 0.01 0.44 -0.51 4.01 3.74 1imvA1 GLY 234 HA3 -0.24 0.10 0.39 -0.51 4.01 3.75 1imvA1 LEU 235 H -0.13 0.19 0.16 -0.55 8.37 8.05 1imvA1 LEU 235 HA -0.13 0.22 1.02 -0.75 4.35 4.70 1imvA1 LEU 235 HB2 0.04 0.01 0.01 -0.04 1.64 1.67 1imvA1 LEU 235 HB3 0.03 -0.03 0.14 -0.04 1.64 1.75 1imvA1 LEU 235 HG 0.09 0.00 -0.08 -0.04 1.64 1.62 1imvA1 LEU 235 HD13 0.04 -0.02 -0.40 -0.04 0.93 0.50 1imvA1 LEU 235 HD23 0.06 0.08 -0.21 -0.04 0.89 0.77 1imvA1 ASP 236 H 0.01 0.66 0.24 -0.55 8.40 8.76 1imvA1 ASP 236 HA 0.02 0.14 0.81 -0.75 4.63 4.85 1imvA1 ASP 236 HB2 0.08 0.12 0.01 -0.04 2.71 2.87 1imvA1 ASP 236 HB3 0.10 -0.06 0.16 -0.04 2.70 2.86 1imvA1 SER 237 H 0.03 0.27 0.10 -0.55 8.46 8.31 1imvA1 SER 237 HA 0.04 0.09 0.33 -0.75 4.49 4.19 1imvA1 SER 237 HB2 0.03 -0.03 0.09 -0.04 3.95 3.99 1imvA1 SER 237 HB3 0.03 0.05 0.02 -0.04 3.93 3.99 1imvA1 ASP 238 H 0.04 0.05 -0.16 -0.55 8.40 7.78 1imvA1 ASP 238 HA 0.03 0.12 0.40 -0.75 4.63 4.43 1imvA1 ASP 238 HB2 0.05 -0.03 0.02 -0.04 2.71 2.71 1imvA1 ASP 238 HB3 0.03 0.06 -0.01 -0.04 2.70 2.74 1imvA1 LEU 239 H 0.07 0.03 -0.15 -0.55 8.37 7.78 1imvA1 LEU 239 HA 0.03 0.06 0.30 -0.75 4.35 3.99 1imvA1 LEU 239 HB2 0.11 -0.02 -0.03 -0.04 1.64 1.67 1imvA1 LEU 239 HB3 0.09 0.01 -0.13 -0.04 1.64 1.57 1imvA1 LEU 239 HG 0.10 0.03 -0.08 -0.04 1.64 1.66 1imvA1 LEU 239 HD13 -0.04 -0.01 -0.28 -0.04 0.93 0.56 1imvA1 LEU 239 HD23 0.10 -0.03 -0.06 -0.04 0.89 0.86 1imvA1 SER 240 H 0.05 0.17 -0.65 -0.55 8.46 7.50 1imvA1 SER 240 HA 0.05 0.03 0.26 -0.75 4.49 4.07 1imvA1 SER 240 HB2 0.03 0.10 -0.14 -0.04 3.95 3.89 1imvA1 SER 240 HB3 0.04 0.22 0.13 -0.04 3.93 4.28 1imvA1 CYS 241 H 0.07 0.30 0.03 -0.55 8.50 8.36 1imvA1 CYS 241 HA 0.08 0.17 0.63 -0.75 4.58 4.70 1imvA1 CYS 241 HB2 0.17 0.04 -0.57 -0.04 2.97 2.56 1imvA1 CYS 241 HB3 0.13 0.09 -0.53 -0.04 2.97 2.61 1imvA1 LYS 242 H 0.10 0.98 0.24 -0.55 8.42 9.19 1imvA1 LYS 242 HA -0.04 0.08 0.95 -0.75 4.32 4.55 1imvA1 LYS 242 HB2 0.11 0.06 0.16 -0.04 1.87 2.16 1imvA1 LYS 242 HB3 0.40 0.01 -0.05 -0.04 1.79 2.11 1imvA1 LYS 242 HG2 0.15 -0.06 -0.09 -0.04 1.46 1.42 1imvA1 LYS 242 HG3 0.10 0.01 -0.11 -0.04 1.46 1.42 1imvA1 LYS 242 HD2 0.44 0.03 -0.01 -0.04 1.69 2.11 1imvA1 LYS 242 HD3 0.22 -0.05 -0.02 -0.04 1.68 1.78 1imvA1 LYS 242 HE2 0.03 0.04 -0.03 -0.04 2.99 2.99 1imvA1 LYS 242 HE3 -0.09 -0.00 -0.01 -0.04 2.99 2.85 1imvA1 ILE 243 H -0.22 0.70 0.38 -0.55 8.25 8.56 1imvA1 ILE 243 HA -0.09 0.40 1.04 -0.75 4.18 4.79 1imvA1 ILE 243 HB -0.23 0.02 0.10 -0.04 1.89 1.74 1imvA1 ILE 243 HG12 -0.29 0.03 -0.12 -0.04 1.49 1.08 1imvA1 ILE 243 HG13 -0.03 -0.08 -0.19 -0.04 1.21 0.86 1imvA1 ILE 243 HG23 -0.41 0.01 -0.20 -0.04 0.93 0.30 1imvA1 ILE 243 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.72 1imvA1 ALA 244 H -0.06 0.43 0.35 -0.55 8.40 8.57 1imvA1 ALA 244 HA -0.23 0.41 1.00 -0.75 4.34 4.76 1imvA1 ALA 244 HB3 -0.84 -0.03 -0.11 -0.04 1.41 0.40 1imvA1 GLN 245 H -0.09 0.45 0.27 -0.55 8.47 8.55 1imvA1 GLN 245 HA 0.01 0.38 1.23 -0.75 4.36 5.22 1imvA1 GLN 245 HB2 -0.08 0.01 -0.12 -0.04 2.15 1.92 1imvA1 GLN 245 HB3 -0.05 -0.05 0.14 -0.04 2.02 2.02 1imvA1 GLN 245 HG2 0.01 -0.05 -0.35 -0.04 2.40 1.97 1imvA1 GLN 245 HG3 -0.01 0.04 -0.14 -0.04 2.39 2.25 1imvA1 GLN 245 HE21 -0.03 0.01 -0.12 -0.04 6.97 6.78 1imvA1 GLN 245 HE22 -0.01 -0.03 -0.20 -0.04 7.69 7.41 1imvA1 LEU 246 H 0.13 0.50 0.32 -0.55 8.37 8.78 1imvA1 LEU 246 HA 0.07 0.20 0.97 -0.75 4.35 4.84 1imvA1 LEU 246 HB2 0.31 -0.03 0.02 -0.04 1.64 1.89 1imvA1 LEU 246 HB3 0.49 -0.01 0.00 -0.04 1.64 2.08 1imvA1 LEU 246 HG -0.03 0.04 0.06 -0.04 1.64 1.67 1imvA1 LEU 246 HD13 -0.10 0.01 -0.07 -0.04 0.93 0.72 1imvA1 LEU 246 HD23 -0.70 -0.01 -0.09 -0.04 0.89 0.05 1imvA1 PRO 247 HA 0.12 0.20 0.92 -0.51 4.44 5.17 1imvA1 PRO 247 HB2 0.08 0.04 0.08 -0.04 2.28 2.44 1imvA1 PRO 247 HB3 0.06 0.04 0.12 -0.04 2.02 2.19 1imvA1 PRO 247 HG2 0.10 -0.16 0.19 -0.04 2.03 2.12 1imvA1 PRO 247 HG3 0.04 0.07 0.13 -0.04 2.03 2.23 1imvA1 PRO 247 HD2 0.06 0.10 0.35 -0.04 3.68 4.15 1imvA1 PRO 247 HD3 0.04 0.21 0.22 -0.04 3.65 4.08 1imvA1 LEU 248 H 0.10 0.88 0.40 -0.55 8.37 9.19 1imvA1 LEU 248 HA 0.07 0.14 0.97 -0.75 4.35 4.78 1imvA1 LEU 248 HB2 0.08 -0.09 -0.15 -0.04 1.64 1.44 1imvA1 LEU 248 HB3 0.02 0.08 0.04 -0.04 1.64 1.75 1imvA1 LEU 248 HG 0.04 -0.03 -0.19 -0.04 1.64 1.42 1imvA1 LEU 248 HD13 -0.69 -0.01 -0.29 -0.04 0.93 -0.10 1imvA1 LEU 248 HD23 0.09 -0.06 -0.46 -0.04 0.89 0.42 1imvA1 THR 249 H 0.02 0.74 0.24 -0.55 8.28 8.73 1imvA1 THR 249 HA 0.04 -0.05 0.50 -0.75 4.39 4.13 1imvA1 THR 249 HB 0.02 -0.01 0.06 -0.04 4.32 4.35 1imvA1 THR 249 HG23 0.03 0.02 -0.15 -0.04 1.22 1.08 1imvA1 GLY 250 H 0.04 0.04 0.21 -0.55 8.43 8.17 1imvA1 GLY 250 HA2 0.04 -0.04 0.25 -0.51 4.01 3.75 1imvA1 GLY 250 HA3 0.05 0.41 0.53 -0.51 4.01 4.49 1imvA1 SER 251 H 0.05 0.01 0.08 -0.55 8.46 8.05 1imvA1 SER 251 HA 0.05 0.05 0.36 -0.75 4.49 4.20 1imvA1 SER 251 HB2 0.04 -0.03 -0.07 -0.04 3.95 3.86 1imvA1 SER 251 HB3 0.05 0.17 0.05 -0.04 3.93 4.17 1imvA1 MET 252 H 0.07 0.43 0.00 -0.55 8.47 8.42 1imvA1 MET 252 HA 0.07 0.01 0.94 -0.75 4.52 4.79 1imvA1 MET 252 HB2 0.10 0.01 -0.15 -0.04 2.15 2.07 1imvA1 MET 252 HB3 0.07 0.04 0.06 -0.04 2.03 2.15 1imvA1 MET 252 HG2 0.08 -0.08 0.06 -0.04 2.63 2.65 1imvA1 MET 252 HG3 0.10 0.18 -0.46 -0.04 2.56 2.34 1imvA1 MET 252 HE3 0.31 -0.06 0.01 -0.04 2.10 2.33 1imvA1 SER 253 H 0.06 0.61 0.34 -0.55 8.46 8.93 1imvA1 SER 253 HA 0.09 0.17 0.84 -0.75 4.49 4.84 1imvA1 SER 253 HB2 0.05 0.05 -0.05 -0.04 3.95 3.96 1imvA1 SER 253 HB3 0.05 -0.01 -0.23 -0.04 3.93 3.70 1imvA1 ILE 254 H 0.10 0.60 0.33 -0.55 8.25 8.73 1imvA1 ILE 254 HA 0.07 0.24 0.97 -0.75 4.18 4.71 1imvA1 ILE 254 HB 0.12 0.01 0.09 -0.04 1.89 2.07 1imvA1 ILE 254 HG12 0.26 -0.01 -0.13 -0.04 1.49 1.57 1imvA1 ILE 254 HG13 0.12 -0.04 -0.34 -0.04 1.21 0.91 1imvA1 ILE 254 HG23 -0.46 -0.02 -0.28 -0.04 0.93 0.12 1imvA1 ILE 254 HD13 0.29 0.00 -0.16 -0.04 0.88 0.97 1imvA1 ILE 255 H 0.01 0.47 0.27 -0.55 8.25 8.45 1imvA1 ILE 255 HA -0.13 0.34 1.14 -0.75 4.18 4.78 1imvA1 ILE 255 HB 0.11 -0.05 0.14 -0.04 1.89 2.05 1imvA1 ILE 255 HG12 -0.07 0.06 -0.15 -0.04 1.49 1.30 1imvA1 ILE 255 HG13 0.01 -0.06 -0.29 -0.04 1.21 0.83 1imvA1 ILE 255 HG23 -0.47 0.00 -0.23 -0.04 0.93 0.20 1imvA1 ILE 255 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1imvA1 PHE 256 H 0.06 0.72 0.37 -0.55 8.34 8.93 1imvA1 PHE 256 HA 0.41 0.24 0.99 -0.75 4.62 5.51 1imvA1 PHE 256 HB2 0.19 -0.06 0.11 -0.04 3.15 3.35 1imvA1 PHE 256 HB3 0.24 0.04 -0.03 -0.04 3.06 3.26 1imvA1 PHE 256 HD2 0.12 0.06 -0.12 -0.04 7.28 7.30 1imvA1 PHE 256 HE2 0.21 -0.01 -0.14 -0.04 7.38 7.40 1imvA1 PHE 256 HZ -0.23 0.01 -0.14 -0.04 7.32 6.92 1imvA1 PHE 257 H 0.68 0.62 0.31 -0.55 8.34 9.40 1imvA1 PHE 257 HA 0.22 0.13 0.75 -0.75 4.62 4.96 1imvA1 PHE 257 HB2 0.20 -0.04 0.21 -0.04 3.15 3.48 1imvA1 PHE 257 HB3 0.15 -0.03 -0.05 -0.04 3.06 3.09 1imvA1 PHE 257 HD2 0.15 0.09 -0.18 -0.04 7.28 7.30 1imvA1 PHE 257 HE2 0.18 -0.02 -0.17 -0.04 7.38 7.34 1imvA1 PHE 257 HZ 0.13 -0.03 -0.15 -0.04 7.32 7.23 1imvA1 LEU 258 H 0.25 0.70 0.12 -0.55 8.37 8.90 1imvA1 LEU 258 HA 0.23 0.26 0.98 -0.75 4.35 5.07 1imvA1 LEU 258 HB2 -0.04 -0.08 -0.05 -0.04 1.64 1.42 1imvA1 LEU 258 HB3 -0.07 -0.02 0.21 -0.04 1.64 1.71 1imvA1 LEU 258 HG -0.08 0.13 -0.13 -0.04 1.64 1.51 1imvA1 LEU 258 HD13 0.03 0.01 0.00 -0.04 0.93 0.93 1imvA1 LEU 258 HD23 -0.56 0.00 -0.14 -0.04 0.89 0.16 1imvA1 PRO 259 HA 0.10 0.08 0.60 -0.51 4.44 4.70 1imvA1 PRO 259 HB2 0.07 0.06 0.06 -0.04 2.28 2.43 1imvA1 PRO 259 HB3 0.10 -0.04 0.09 -0.04 2.02 2.12 1imvA1 PRO 259 HG2 0.09 0.05 0.02 -0.04 2.03 2.15 1imvA1 PRO 259 HG3 0.11 0.03 0.04 -0.04 2.03 2.18 1imvA1 PRO 259 HD2 0.20 0.23 0.35 -0.04 3.68 4.42 1imvA1 PRO 259 HD3 0.20 0.07 0.16 -0.04 3.65 4.04 1imvA1 LEU 260 H 0.05 0.43 0.29 -0.55 8.37 8.60 1imvA1 LEU 260 HA 0.03 0.07 0.48 -0.75 4.35 4.18 1imvA1 LEU 260 HB2 0.04 0.05 0.20 -0.04 1.64 1.88 1imvA1 LEU 260 HB3 0.03 -0.04 -0.03 -0.04 1.64 1.56 1imvA1 LEU 260 HG 0.04 -0.04 -0.04 -0.04 1.64 1.56 1imvA1 LEU 260 HD13 0.06 -0.00 -0.19 -0.04 0.93 0.76 1imvA1 LEU 260 HD23 0.04 0.01 -0.13 -0.04 0.89 0.77 1imvA1 LYS 261 H 0.02 0.07 0.06 -0.55 8.42 8.02 1imvA1 LYS 261 HA -0.01 0.11 0.69 -0.75 4.32 4.36 1imvA1 LYS 261 HB2 0.01 0.01 0.00 -0.04 1.87 1.85 1imvA1 LYS 261 HB3 -0.00 0.01 0.07 -0.04 1.79 1.83 1imvA1 LYS 261 HG2 -0.00 0.02 -0.03 -0.04 1.46 1.41 1imvA1 LYS 261 HG3 0.01 -0.05 0.03 -0.04 1.46 1.42 1imvA1 LYS 261 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 1imvA1 LYS 261 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1imvA1 LYS 261 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1imvA1 LYS 261 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 1imvA1 VAL 262 H -0.03 0.06 0.13 -0.55 8.24 7.85 1imvA1 VAL 262 HA 0.02 0.17 0.44 -0.75 4.13 4.00 1imvA1 VAL 262 HB -0.04 -0.10 0.08 -0.04 2.12 2.01 1imvA1 VAL 262 HG13 0.03 0.01 -0.19 -0.04 0.97 0.78 1imvA1 VAL 262 HG23 -0.09 0.02 0.03 -0.04 0.95 0.88 1imvA1 THR 263 H 0.05 0.41 0.25 -0.55 8.28 8.45 1imvA1 THR 263 HA 0.03 -0.04 0.50 -0.75 4.39 4.13 1imvA1 THR 263 HB 0.02 0.16 -0.23 -0.04 4.32 4.23 1imvA1 THR 263 HG23 0.04 0.07 -0.17 -0.04 1.22 1.12 1imvA1 GLN 264 H 0.04 0.08 0.21 -0.55 8.47 8.25 1imvA1 GLN 264 HA 0.06 0.26 0.82 -0.75 4.36 4.74 1imvA1 GLN 264 HB2 0.03 -0.08 0.12 -0.04 2.15 2.18 1imvA1 GLN 264 HB3 0.03 0.12 0.19 -0.04 2.02 2.33 1imvA1 GLN 264 HG2 0.07 0.12 0.09 -0.04 2.40 2.64 1imvA1 GLN 264 HG3 0.06 -0.11 0.02 -0.04 2.39 2.31 1imvA1 GLN 264 HE21 0.04 -0.06 0.03 -0.04 6.97 6.94 1imvA1 GLN 264 HE22 0.07 0.23 0.07 -0.04 7.69 8.02 1imvA1 ASN 265 H 0.03 -0.01 0.01 -0.55 8.53 8.01 1imvA1 ASN 265 HA 0.01 0.14 0.78 -0.75 4.76 4.94 1imvA1 ASN 265 HB2 0.01 0.05 0.10 -0.04 2.88 3.00 1imvA1 ASN 265 HB3 0.02 0.00 0.21 -0.04 2.79 2.98 1imvA1 ASN 265 HD21 0.00 -0.01 0.00 -0.04 7.03 6.99 1imvA1 ASN 265 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1imvA1 LEU 266 H 0.02 0.29 0.09 -0.55 8.37 8.23 1imvA1 LEU 266 HA 0.04 0.24 0.76 -0.75 4.35 4.64 1imvA1 LEU 266 HB2 0.05 0.03 -0.04 -0.04 1.64 1.65 1imvA1 LEU 266 HB3 0.06 -0.03 0.06 -0.04 1.64 1.70 1imvA1 LEU 266 HG 0.06 -0.08 -0.66 -0.04 1.64 0.92 1imvA1 LEU 266 HD13 0.09 0.02 -0.20 -0.04 0.93 0.80 1imvA1 LEU 266 HD23 0.11 0.06 -0.16 -0.04 0.89 0.86 1imvA1 THR 267 H 0.00 0.11 -0.11 -0.55 8.28 7.74 1imvA1 THR 267 HA -0.02 0.08 0.31 -0.75 4.39 4.01 1imvA1 THR 267 HB -0.01 -0.04 0.07 -0.04 4.32 4.30 1imvA1 THR 267 HG23 -0.03 0.03 -0.16 -0.04 1.22 1.02 1imvA1 LEU 268 H -0.01 0.15 -0.10 -0.55 8.37 7.87 1imvA1 LEU 268 HA -0.04 0.05 0.31 -0.75 4.35 3.91 1imvA1 LEU 268 HB2 -0.00 0.07 0.00 -0.04 1.64 1.67 1imvA1 LEU 268 HB3 -0.02 0.02 -0.03 -0.04 1.64 1.57 1imvA1 LEU 268 HG -0.00 -0.08 0.03 -0.04 1.64 1.55 1imvA1 LEU 268 HD13 0.01 0.05 -0.01 -0.04 0.93 0.94 1imvA1 LEU 268 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 1imvA1 ILE 269 H -0.01 0.14 -0.46 -0.55 8.25 7.36 1imvA1 ILE 269 HA -0.09 0.01 0.36 -0.75 4.18 3.71 1imvA1 ILE 269 HB -0.01 0.23 0.11 -0.04 1.89 2.18 1imvA1 ILE 269 HG12 0.08 -0.08 -0.11 -0.04 1.49 1.33 1imvA1 ILE 269 HG13 0.04 -0.03 -0.05 -0.04 1.21 1.12 1imvA1 ILE 269 HG23 -0.12 -0.01 -0.20 -0.04 0.93 0.56 1imvA1 ILE 269 HD13 0.13 0.02 -0.15 -0.04 0.88 0.84 1imvA1 GLU 270 H -0.04 0.51 0.05 -0.55 8.60 8.57 1imvA1 GLU 270 HA -0.06 -0.00 0.37 -0.75 4.29 3.84 1imvA1 GLU 270 HB2 -0.01 0.04 0.06 -0.04 2.09 2.14 1imvA1 GLU 270 HB3 0.11 -0.01 -0.02 -0.04 1.99 2.02 1imvA1 GLU 270 HG2 0.16 -0.03 -0.04 -0.04 2.34 2.38 1imvA1 GLU 270 HG3 0.03 0.20 -0.18 -0.04 2.34 2.35 1imvA1 GLU 271 H -0.08 0.66 -0.23 -0.55 8.60 8.41 1imvA1 GLU 271 HA -0.08 0.02 0.30 -0.75 4.29 3.78 1imvA1 GLU 271 HB2 -0.08 0.15 -0.00 -0.04 2.09 2.11 1imvA1 GLU 271 HB3 -0.07 -0.06 0.03 -0.04 1.99 1.84 1imvA1 GLU 271 HG2 -0.05 0.16 -0.02 -0.04 2.34 2.38 1imvA1 GLU 271 HG3 -0.04 -0.11 -0.13 -0.04 2.34 2.01 1imvA1 SER 272 H -0.25 0.41 -0.67 -0.55 8.46 7.40 1imvA1 SER 272 HA -0.37 0.08 0.66 -0.75 4.49 4.11 1imvA1 SER 272 HB2 -0.64 0.14 0.06 -0.04 3.95 3.47 1imvA1 SER 272 HB3 -1.35 -0.15 0.00 -0.04 3.93 2.40 1imvA1 LEU 273 H -0.35 0.35 -0.07 -0.55 8.37 7.76 1imvA1 LEU 273 HA -0.40 -0.09 0.34 -0.75 4.35 3.44 1imvA1 LEU 273 HB2 -0.23 0.11 0.17 -0.04 1.64 1.65 1imvA1 LEU 273 HB3 -0.61 -0.08 -0.02 -0.04 1.64 0.89 1imvA1 LEU 273 HG -0.36 0.18 0.10 -0.04 1.64 1.52 1imvA1 LEU 273 HD13 -0.25 -0.02 -0.03 -0.04 0.93 0.59 1imvA1 LEU 273 HD23 -0.62 -0.03 -0.10 -0.04 0.89 0.10 1imvA1 THR 274 H -0.26 0.21 0.33 -0.55 8.28 8.01 1imvA1 THR 274 HA -0.36 0.20 0.60 -0.75 4.39 4.08 1imvA1 THR 274 HB -0.10 -0.06 0.18 -0.04 4.32 4.30 1imvA1 THR 274 HG23 -0.14 0.13 -0.28 -0.04 1.22 0.90 1imvA1 SER 275 H -0.02 0.23 0.15 -0.55 8.46 8.28 1imvA1 SER 275 HA 0.20 0.15 0.45 -0.75 4.49 4.53 1imvA1 SER 275 HB2 -0.11 -0.03 0.17 -0.04 3.95 3.94 1imvA1 SER 275 HB3 0.05 0.06 0.05 -0.04 3.93 4.04 1imvA1 GLU 276 H 0.00 0.13 0.01 -0.55 8.60 8.19 1imvA1 GLU 276 HA 0.41 0.11 0.41 -0.75 4.29 4.46 1imvA1 GLU 276 HB2 0.14 0.06 -0.06 -0.04 2.09 2.19 1imvA1 GLU 276 HB3 0.16 0.03 0.07 -0.04 1.99 2.21 1imvA1 GLU 276 HG2 0.01 -0.04 0.07 -0.04 2.34 2.35 1imvA1 GLU 276 HG3 0.00 0.09 0.03 -0.04 2.34 2.42 1imvA1 PHE 277 H 0.18 0.08 -0.27 -0.55 8.34 7.78 1imvA1 PHE 277 HA 0.03 0.05 0.38 -0.75 4.62 4.32 1imvA1 PHE 277 HB2 -0.03 0.05 0.09 -0.04 3.15 3.22 1imvA1 PHE 277 HB3 -0.09 -0.03 0.12 -0.04 3.06 3.03 1imvA1 PHE 277 HD2 -0.01 -0.01 -0.14 -0.04 7.28 7.08 1imvA1 PHE 277 HE2 0.13 -0.01 -0.11 -0.04 7.38 7.35 1imvA1 PHE 277 HZ 0.10 -0.03 -0.10 -0.04 7.32 7.25 1imvA1 ILE 278 H 0.17 0.42 -0.30 -0.55 8.25 7.99 1imvA1 ILE 278 HA -0.01 0.01 0.32 -0.75 4.18 3.75 1imvA1 ILE 278 HB 0.17 0.15 0.09 -0.04 1.89 2.26 1imvA1 ILE 278 HG12 0.10 0.13 0.12 -0.04 1.49 1.79 1imvA1 ILE 278 HG13 0.13 -0.02 -0.05 -0.04 1.21 1.23 1imvA1 ILE 278 HG23 0.13 -0.01 -0.12 -0.04 0.93 0.89 1imvA1 ILE 278 HD13 0.32 -0.01 -0.08 -0.04 0.88 1.06 1imvA1 HIS 279 H 0.22 0.34 -0.34 -0.55 8.41 8.09 1imvA1 HIS 279 HA -0.12 0.07 0.42 -0.75 4.63 4.25 1imvA1 HIS 279 HB2 0.16 0.05 0.07 -0.04 3.26 3.50 1imvA1 HIS 279 HB3 0.13 0.11 0.15 -0.04 3.20 3.54 1imvA1 HIS 279 HD2 -0.08 -0.01 -0.08 -0.04 6.97 6.76 1imvA1 HIS 279 HE1 -0.57 0.02 -0.02 -0.04 7.75 7.14 1imvA1 ASP 280 H -0.09 0.41 -0.17 -0.55 8.40 8.00 1imvA1 ASP 280 HA -0.28 0.05 0.49 -0.75 4.63 4.13 1imvA1 ASP 280 HB2 -0.26 0.11 0.13 -0.04 2.71 2.65 1imvA1 ASP 280 HB3 -0.15 -0.03 0.02 -0.04 2.70 2.49 1imvA1 ILE 281 H -0.38 0.49 -0.06 -0.55 8.25 7.75 1imvA1 ILE 281 HA -0.25 -0.00 0.30 -0.75 4.18 3.48 1imvA1 ILE 281 HB -0.25 0.09 0.04 -0.04 1.89 1.73 1imvA1 ILE 281 HG12 -1.17 0.17 0.00 -0.04 1.49 0.45 1imvA1 ILE 281 HG13 -0.46 -0.03 -0.10 -0.04 1.21 0.59 1imvA1 ILE 281 HG23 -0.17 -0.00 -0.21 -0.04 0.93 0.50 1imvA1 ILE 281 HD13 -0.27 -0.02 -0.09 -0.04 0.88 0.45 1imvA1 ASP 282 H -0.19 0.42 -0.46 -0.55 8.40 7.62 1imvA1 ASP 282 HA -0.13 -0.00 0.25 -0.75 4.63 3.99 1imvA1 ASP 282 HB2 -0.11 0.11 0.07 -0.04 2.71 2.74 1imvA1 ASP 282 HB3 -0.25 0.11 0.06 -0.04 2.70 2.58 1imvA1 ARG 283 H -0.30 0.29 -0.30 -0.55 8.46 7.60 1imvA1 ARG 283 HA -0.18 0.13 0.66 -0.75 4.34 4.21 1imvA1 ARG 283 HB2 -0.27 0.01 0.10 -0.04 1.90 1.70 1imvA1 ARG 283 HB3 -0.19 -0.06 0.06 -0.04 1.80 1.57 1imvA1 ARG 283 HG2 -0.32 -0.03 -0.04 -0.04 1.67 1.23 1imvA1 ARG 283 HG3 -0.61 0.35 0.12 -0.04 1.67 1.50 1imvA1 ARG 283 HD2 -0.64 -0.07 -0.01 -0.04 3.22 2.46 1imvA1 ARG 283 HD3 -0.41 -0.04 0.00 -0.04 3.22 2.73 1imvA1 GLU 284 H -0.18 0.60 -0.02 -0.55 8.60 8.45 1imvA1 GLU 284 HA -0.10 0.02 0.46 -0.75 4.29 3.92 1imvA1 GLU 284 HB2 -0.15 0.03 0.02 -0.04 2.09 1.95 1imvA1 GLU 284 HB3 -0.10 -0.08 0.05 -0.04 1.99 1.82 1imvA1 GLU 284 HG2 -0.09 -0.04 0.00 -0.04 2.34 2.17 1imvA1 GLU 284 HG3 -0.13 0.05 0.00 -0.04 2.34 2.22 1imvA1 LEU 285 H -0.13 0.22 -0.57 -0.55 8.37 7.34 1imvA1 LEU 285 HA -0.10 0.07 0.37 -0.75 4.35 3.93 1imvA1 LEU 285 HB2 -0.12 0.19 -0.03 -0.04 1.64 1.64 1imvA1 LEU 285 HB3 -0.09 -0.13 -0.24 -0.04 1.64 1.14 1imvA1 LEU 285 HG -0.14 0.00 -0.48 -0.04 1.64 0.99 1imvA1 LEU 285 HD13 -0.17 0.08 -0.19 -0.04 0.93 0.61 1imvA1 LEU 285 HD23 -0.13 -0.03 -0.22 -0.04 0.89 0.47 1imvA1 LYS 286 H -0.05 0.59 0.33 -0.55 8.42 8.74 1imvA1 LYS 286 HA -0.06 0.16 0.95 -0.75 4.32 4.62 1imvA1 LYS 286 HB2 -0.05 -0.03 0.11 -0.04 1.87 1.85 1imvA1 LYS 286 HB3 -0.07 0.01 0.04 -0.04 1.79 1.73 1imvA1 LYS 286 HG2 -0.06 0.16 -0.11 -0.04 1.46 1.41 1imvA1 LYS 286 HG3 -0.06 -0.08 0.02 -0.04 1.46 1.30 1imvA1 LYS 286 HD2 -0.06 -0.06 0.03 -0.04 1.69 1.56 1imvA1 LYS 286 HD3 -0.06 0.13 -0.05 -0.04 1.68 1.66 1imvA1 LYS 286 HE2 -0.05 0.11 -0.03 -0.04 2.99 2.98 1imvA1 LYS 286 HE3 -0.05 -0.08 0.00 -0.04 2.99 2.83 1imvA1 THR 287 H -0.05 0.13 0.17 -0.55 8.28 7.97 1imvA1 THR 287 HA -0.05 0.14 0.58 -0.75 4.39 4.31 1imvA1 THR 287 HB -0.05 -0.04 0.14 -0.04 4.32 4.33 1imvA1 THR 287 HG23 -0.05 -0.00 -0.16 -0.04 1.22 0.97 1imvA1 VAL 288 H -0.07 0.72 0.48 -0.55 8.24 8.82 1imvA1 VAL 288 HA -0.09 0.13 0.80 -0.75 4.13 4.21 1imvA1 VAL 288 HB -0.15 -0.02 -0.07 -0.04 2.12 1.84 1imvA1 VAL 288 HG13 -0.19 0.03 0.08 -0.04 0.97 0.85 1imvA1 VAL 288 HG23 -0.15 0.04 -0.28 -0.04 0.95 0.52 1imvA1 GLN 289 H -0.07 0.20 0.20 -0.55 8.47 8.25 1imvA1 GLN 289 HA -0.07 0.30 0.98 -0.75 4.36 4.81 1imvA1 GLN 289 HB2 -0.04 -0.04 0.00 -0.04 2.15 2.03 1imvA1 GLN 289 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 1imvA1 GLN 289 HG2 -0.05 0.05 -0.09 -0.04 2.40 2.26 1imvA1 GLN 289 HG3 -0.05 0.02 -0.16 -0.04 2.39 2.15 1imvA1 GLN 289 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.82 1imvA1 GLN 289 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.59 1imvA1 ALA 290 H -0.09 0.72 0.30 -0.55 8.40 8.78 1imvA1 ALA 290 HA -0.07 0.21 0.83 -0.75 4.34 4.56 1imvA1 ALA 290 HB3 -0.11 -0.02 -0.29 -0.04 1.41 0.95 1imvA1 VAL 291 H -0.07 0.59 0.34 -0.55 8.24 8.55 1imvA1 VAL 291 HA -0.08 0.09 0.87 -0.75 4.13 4.26 1imvA1 VAL 291 HB -0.03 -0.07 0.28 -0.04 2.12 2.27 1imvA1 VAL 291 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.82 1imvA1 VAL 291 HG23 -0.00 0.02 0.10 -0.04 0.95 1.02 1imvA1 LEU 292 H -0.12 0.69 0.24 -0.55 8.37 8.63 1imvA1 LEU 292 HA -0.21 0.37 0.98 -0.75 4.35 4.73 1imvA1 LEU 292 HB2 -0.13 -0.03 -0.16 -0.04 1.64 1.27 1imvA1 LEU 292 HB3 -0.11 -0.02 0.07 -0.04 1.64 1.54 1imvA1 LEU 292 HG -0.15 -0.02 -0.35 -0.04 1.64 1.08 1imvA1 LEU 292 HD13 -0.12 0.08 -0.10 -0.04 0.93 0.75 1imvA1 LEU 292 HD23 -0.19 -0.02 -0.17 -0.04 0.89 0.47 1imvA1 THR 293 H -0.21 0.46 0.23 -0.55 8.28 8.22 1imvA1 THR 293 HA -0.05 0.41 0.93 -0.75 4.39 4.94 1imvA1 THR 293 HB 0.04 0.03 -0.06 -0.04 4.32 4.29 1imvA1 THR 293 HG23 0.06 0.00 -0.15 -0.04 1.22 1.09 1imvA1 VAL 294 H -0.17 0.34 0.04 -0.55 8.24 7.90 1imvA1 VAL 294 HA -0.13 0.22 0.92 -0.75 4.13 4.39 1imvA1 VAL 294 HB -0.44 -0.02 -0.13 -0.04 2.12 1.49 1imvA1 VAL 294 HG13 -0.57 -0.02 -0.13 -0.04 0.97 0.21 1imvA1 VAL 294 HG23 -0.09 0.06 -0.16 -0.04 0.95 0.72 1imvA1 PRO 295 HA 0.11 0.12 0.59 -0.51 4.44 4.76 1imvA1 PRO 295 HB2 0.15 0.12 -0.04 -0.04 2.28 2.46 1imvA1 PRO 295 HB3 0.21 0.01 0.04 -0.04 2.02 2.24 1imvA1 PRO 295 HG2 0.48 -0.03 -0.05 -0.04 2.03 2.38 1imvA1 PRO 295 HG3 0.52 0.05 0.00 -0.04 2.03 2.56 1imvA1 PRO 295 HD2 0.11 0.00 0.22 -0.04 3.68 3.97 1imvA1 PRO 295 HD3 0.20 0.42 0.20 -0.04 3.65 4.43 1imvA1 LYS 296 H 0.10 0.40 0.21 -0.55 8.42 8.57 1imvA1 LYS 296 HA 0.32 0.04 0.52 -0.75 4.32 4.45 1imvA1 LYS 296 HB2 0.06 0.01 0.10 -0.04 1.87 1.99 1imvA1 LYS 296 HB3 0.08 0.02 0.04 -0.04 1.79 1.89 1imvA1 LYS 296 HG2 0.05 -0.01 -0.12 -0.04 1.46 1.34 1imvA1 LYS 296 HG3 0.04 -0.03 -0.07 -0.04 1.46 1.36 1imvA1 LYS 296 HD2 0.11 0.02 0.05 -0.04 1.69 1.83 1imvA1 LYS 296 HD3 0.03 -0.06 -0.06 -0.04 1.68 1.56 1imvA1 LYS 296 HE2 0.07 0.11 0.03 -0.04 2.99 3.16 1imvA1 LYS 296 HE3 0.07 -0.14 0.06 -0.04 2.99 2.94 1imvA1 LEU 297 H -0.01 0.36 0.23 -0.55 8.37 8.40 1imvA1 LEU 297 HA -0.15 0.25 0.98 -0.75 4.35 4.67 1imvA1 LEU 297 HB2 -0.88 0.07 -0.19 -0.04 1.64 0.60 1imvA1 LEU 297 HB3 -1.07 -0.09 -0.07 -0.04 1.64 0.37 1imvA1 LEU 297 HG -0.24 -0.02 -0.09 -0.04 1.64 1.24 1imvA1 LEU 297 HD13 -0.04 0.05 -0.08 -0.04 0.93 0.82 1imvA1 LEU 297 HD23 -0.51 -0.02 -0.17 -0.04 0.89 0.15 1imvA1 LYS 298 H -0.11 0.32 0.04 -0.55 8.42 8.12 1imvA1 LYS 298 HA -0.12 0.16 0.89 -0.75 4.32 4.50 1imvA1 LYS 298 HB2 -0.05 -0.01 -0.07 -0.04 1.87 1.70 1imvA1 LYS 298 HB3 -0.04 0.00 0.15 -0.04 1.79 1.87 1imvA1 LYS 298 HG2 -0.01 0.00 -0.13 -0.04 1.46 1.28 1imvA1 LYS 298 HG3 -0.03 0.03 0.04 -0.04 1.46 1.46 1imvA1 LYS 298 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 1imvA1 LYS 298 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1imvA1 LYS 298 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1imvA1 LYS 298 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1imvA1 LEU 299 H -0.01 0.85 0.36 -0.55 8.37 9.02 1imvA1 LEU 299 HA 0.03 0.22 1.08 -0.75 4.35 4.92 1imvA1 LEU 299 HB2 0.10 -0.05 0.00 -0.04 1.64 1.65 1imvA1 LEU 299 HB3 0.07 0.00 0.10 -0.04 1.64 1.77 1imvA1 LEU 299 HG -0.06 -0.12 -0.30 -0.04 1.64 1.13 1imvA1 LEU 299 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 1imvA1 LEU 299 HD23 -0.02 0.09 0.02 -0.04 0.89 0.94 1imvA1 SER 300 H 0.08 0.30 0.31 -0.55 8.46 8.62 1imvA1 SER 300 HA 0.15 0.24 0.91 -0.75 4.49 5.04 1imvA1 SER 300 HB2 0.07 0.01 0.19 -0.04 3.95 4.18 1imvA1 SER 300 HB3 0.07 0.06 -0.03 -0.04 3.93 3.99 1imvA1 TYR 301 H 0.14 0.62 0.40 -0.55 8.29 8.90 1imvA1 TYR 301 HA 0.04 0.10 0.71 -0.75 4.56 4.65 1imvA1 TYR 301 HB2 0.07 0.05 -0.00 -0.04 3.06 3.14 1imvA1 TYR 301 HB3 0.07 -0.05 0.02 -0.04 2.98 2.98 1imvA1 TYR 301 HD2 0.05 -0.01 -0.05 -0.04 7.15 7.10 1imvA1 TYR 301 HE2 0.12 -0.02 -0.07 -0.04 6.85 6.83 1imvA1 GLU 302 H -0.54 0.25 0.10 -0.55 8.60 7.87 1imvA1 GLU 302 HA -0.38 0.28 1.02 -0.75 4.29 4.46 1imvA1 GLU 302 HB2 -0.12 0.03 -0.08 -0.04 2.09 1.87 1imvA1 GLU 302 HB3 -0.16 -0.02 0.19 -0.04 1.99 1.97 1imvA1 GLU 302 HG2 -0.12 -0.02 -0.10 -0.04 2.34 2.06 1imvA1 GLU 302 HG3 -0.10 0.03 0.07 -0.04 2.34 2.30 1imvA1 GLY 303 H -0.52 0.57 0.32 -0.55 8.43 8.25 1imvA1 GLY 303 HA2 -0.15 0.16 0.72 -0.51 4.01 4.23 1imvA1 GLY 303 HA3 -0.17 0.04 0.40 -0.51 4.01 3.77 1imvA1 GLU 304 H 0.08 0.28 0.26 -0.55 8.60 8.66 1imvA1 GLU 304 HA 0.08 0.22 1.12 -0.75 4.29 4.96 1imvA1 GLU 304 HB2 0.03 0.05 0.03 -0.04 2.09 2.15 1imvA1 GLU 304 HB3 0.04 -0.00 0.19 -0.04 1.99 2.18 1imvA1 GLU 304 HG2 0.06 -0.31 0.11 -0.04 2.34 2.15 1imvA1 GLU 304 HG3 0.06 0.13 0.02 -0.04 2.34 2.50 1imvA1 VAL 305 H 0.11 0.63 0.27 -0.55 8.24 8.70 1imvA1 VAL 305 HA 0.06 0.21 0.91 -0.75 4.13 4.55 1imvA1 VAL 305 HB 0.03 -0.00 0.13 -0.04 2.12 2.24 1imvA1 VAL 305 HG13 0.13 0.02 -0.17 -0.04 0.97 0.91 1imvA1 VAL 305 HG23 0.08 0.03 -0.12 -0.04 0.95 0.90 1imvA1 THR 306 H 0.06 0.15 -0.14 -0.55 8.28 7.80 1imvA1 THR 306 HA 0.15 0.13 0.47 -0.75 4.39 4.39 1imvA1 THR 306 HB 0.09 0.15 0.04 -0.04 4.32 4.56 1imvA1 THR 306 HG23 0.13 0.07 0.21 -0.04 1.22 1.59 1imvA1 LYS 307 H -0.03 0.13 -0.09 -0.55 8.42 7.87 1imvA1 LYS 307 HA -0.15 0.12 0.43 -0.75 4.32 3.96 1imvA1 LYS 307 HB2 -0.04 0.03 0.03 -0.04 1.87 1.85 1imvA1 LYS 307 HB3 -0.06 0.08 0.01 -0.04 1.79 1.77 1imvA1 LYS 307 HG2 -0.08 0.04 0.02 -0.04 1.46 1.40 1imvA1 LYS 307 HG3 -0.04 -0.09 0.04 -0.04 1.46 1.32 1imvA1 LYS 307 HD2 -0.02 0.03 0.03 -0.04 1.69 1.69 1imvA1 LYS 307 HD3 -0.03 0.04 0.01 -0.04 1.68 1.66 1imvA1 LYS 307 HE2 -0.03 0.01 0.02 -0.04 2.99 2.94 1imvA1 LYS 307 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 1imvA1 SER 308 H -0.02 0.01 -0.46 -0.55 8.46 7.44 1imvA1 SER 308 HA -0.05 0.14 0.33 -0.75 4.49 4.15 1imvA1 SER 308 HB2 -0.02 0.08 0.04 -0.04 3.95 4.01 1imvA1 SER 308 HB3 -0.06 0.07 -0.06 -0.04 3.93 3.84 1imvA1 LEU 309 H 0.02 0.40 -0.15 -0.55 8.37 8.09 1imvA1 LEU 309 HA 0.08 0.09 0.26 -0.75 4.35 4.03 1imvA1 LEU 309 HB2 0.20 0.05 0.04 -0.04 1.64 1.88 1imvA1 LEU 309 HB3 0.22 -0.02 -0.04 -0.04 1.64 1.76 1imvA1 LEU 309 HG 0.10 0.19 0.10 -0.04 1.64 1.99 1imvA1 LEU 309 HD13 0.18 -0.04 -0.10 -0.04 0.93 0.93 1imvA1 LEU 309 HD23 0.24 -0.00 -0.07 -0.04 0.89 1.01 1imvA1 GLN 310 H -0.12 0.31 -0.61 -0.55 8.47 7.51 1imvA1 GLN 310 HA -0.07 -0.06 0.18 -0.75 4.36 3.66 1imvA1 GLN 310 HB2 -0.20 0.16 0.09 -0.04 2.15 2.16 1imvA1 GLN 310 HB3 -0.18 -0.06 -0.02 -0.04 2.02 1.72 1imvA1 GLN 310 HG2 -0.72 -0.08 -0.01 -0.04 2.40 1.56 1imvA1 GLN 310 HG3 -0.95 0.17 0.01 -0.04 2.39 1.58 1imvA1 GLN 310 HE21 -0.35 -0.02 -0.05 -0.04 6.97 6.50 1imvA1 GLN 310 HE22 -1.36 0.03 -0.05 -0.04 7.69 6.27 1imvA1 GLU 311 H -0.05 0.46 -0.36 -0.55 8.60 8.10 1imvA1 GLU 311 HA -0.03 0.07 0.90 -0.75 4.29 4.49 1imvA1 GLU 311 HB2 -0.03 -0.03 0.21 -0.04 2.09 2.20 1imvA1 GLU 311 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.91 1imvA1 GLU 311 HG2 -0.05 0.18 0.13 -0.04 2.34 2.55 1imvA1 GLU 311 HG3 -0.04 0.03 0.06 -0.04 2.34 2.35 1imvA1 MET 312 H 0.01 0.27 -0.71 -0.55 8.47 7.50 1imvA1 MET 312 HA 0.01 0.17 0.70 -0.75 4.52 4.64 1imvA1 MET 312 HB2 0.06 0.08 0.06 -0.04 2.15 2.30 1imvA1 MET 312 HB3 0.07 -0.02 0.15 -0.04 2.03 2.19 1imvA1 MET 312 HG2 -0.02 0.03 -0.05 -0.04 2.63 2.55 1imvA1 MET 312 HG3 -0.02 0.22 -0.31 -0.04 2.56 2.40 1imvA1 MET 312 HE3 -0.04 0.02 -0.02 -0.04 2.10 2.02 1imvA1 LYS 313 H 0.01 0.13 -0.13 -0.55 8.42 7.87 1imvA1 LYS 313 HA 0.01 -0.05 0.33 -0.75 4.32 3.86 1imvA1 LYS 313 HB2 -0.00 0.21 -0.18 -0.04 1.87 1.87 1imvA1 LYS 313 HB3 -0.01 -0.03 0.22 -0.04 1.79 1.94 1imvA1 LYS 313 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.40 1imvA1 LYS 313 HG3 -0.00 0.02 -0.12 -0.04 1.46 1.32 1imvA1 LYS 313 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1imvA1 LYS 313 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1imvA1 LYS 313 HE2 -0.03 0.06 -0.07 -0.04 2.99 2.91 1imvA1 LYS 313 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1imvA1 LEU 314 H 0.05 0.14 -0.10 -0.55 8.37 7.91 1imvA1 LEU 314 HA 0.06 0.16 0.76 -0.75 4.35 4.58 1imvA1 LEU 314 HB2 0.11 0.20 -0.23 -0.04 1.64 1.68 1imvA1 LEU 314 HB3 0.21 -0.08 -0.10 -0.04 1.64 1.63 1imvA1 LEU 314 HG 0.09 -0.13 -0.01 -0.04 1.64 1.54 1imvA1 LEU 314 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 1imvA1 LEU 314 HD23 0.13 0.01 -0.06 -0.04 0.89 0.93 1imvA1 GLN 315 H 0.06 0.12 0.09 -0.55 8.47 8.19 1imvA1 GLN 315 HA 0.15 0.10 0.43 -0.75 4.36 4.29 1imvA1 GLN 315 HB2 0.03 -0.02 0.18 -0.04 2.15 2.29 1imvA1 GLN 315 HB3 0.04 0.00 -0.06 -0.04 2.02 1.96 1imvA1 GLN 315 HG2 -0.03 0.32 0.17 -0.04 2.40 2.82 1imvA1 GLN 315 HG3 -0.01 0.00 0.05 -0.04 2.39 2.38 1imvA1 GLN 315 HE21 -0.15 0.01 -0.01 -0.04 6.97 6.78 1imvA1 GLN 315 HE22 -0.12 0.03 -0.02 -0.04 7.69 7.55 1imvA1 SER 316 H 0.05 0.13 -0.22 -0.55 8.46 7.87 1imvA1 SER 316 HA 0.03 0.03 0.29 -0.75 4.49 4.09 1imvA1 SER 316 HB2 0.00 0.02 0.04 -0.04 3.95 3.97 1imvA1 SER 316 HB3 0.00 0.05 -0.05 -0.04 3.93 3.89 1imvA1 LEU 317 H 0.10 0.35 -0.55 -0.55 8.37 7.72 1imvA1 LEU 317 HA -0.03 0.02 0.47 -0.75 4.35 4.06 1imvA1 LEU 317 HB2 -0.05 0.23 0.04 -0.04 1.64 1.82 1imvA1 LEU 317 HB3 -0.19 -0.07 -0.02 -0.04 1.64 1.32 1imvA1 LEU 317 HG 0.07 -0.04 -0.03 -0.04 1.64 1.59 1imvA1 LEU 317 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.75 1imvA1 LEU 317 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 1imvA1 PHE 318 H 0.34 0.48 -0.05 -0.55 8.34 8.56 1imvA1 PHE 318 HA 0.03 0.35 0.73 -0.75 4.62 4.98 1imvA1 PHE 318 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 1imvA1 PHE 318 HB3 0.01 -0.02 0.12 -0.04 3.06 3.13 1imvA1 PHE 318 HD2 0.01 0.09 0.04 -0.04 7.28 7.38 1imvA1 PHE 318 HE2 0.02 -0.03 -0.28 -0.04 7.38 7.05 1imvA1 PHE 318 HZ 0.02 -0.10 -0.12 -0.04 7.32 7.08 1imvA1 ASP 319 H 0.12 0.12 -0.37 -0.55 8.40 7.72 1imvA1 ASP 319 HA 0.07 0.10 0.57 -0.75 4.63 4.62 1imvA1 ASP 319 HB2 0.06 -0.02 -0.01 -0.04 2.71 2.70 1imvA1 ASP 319 HB3 0.04 0.03 0.12 -0.04 2.70 2.86 1imvA1 SER 320 H 0.01 0.11 -0.01 -0.55 8.46 8.03 1imvA1 SER 320 HA 0.00 0.24 0.81 -0.75 4.49 4.79 1imvA1 SER 320 HB2 -0.02 0.02 0.09 -0.04 3.95 4.00 1imvA1 SER 320 HB3 -0.00 0.01 -0.12 -0.04 3.93 3.78 1imvA1 PRO 321 HA -0.17 0.03 0.51 -0.51 4.44 4.30 1imvA1 PRO 321 HB2 -0.65 -0.06 0.02 -0.04 2.28 1.55 1imvA1 PRO 321 HB3 -0.15 0.00 0.08 -0.04 2.02 1.92 1imvA1 PRO 321 HG2 0.12 0.16 0.07 -0.04 2.03 2.34 1imvA1 PRO 321 HG3 0.18 0.03 0.19 -0.04 2.03 2.39 1imvA1 PRO 321 HD2 0.02 0.18 -0.09 -0.04 3.68 3.75 1imvA1 PRO 321 HD3 0.01 0.12 -0.34 -0.04 3.65 3.40 1imvA1 ASP 322 H -0.44 0.10 0.14 -0.55 8.40 7.66 1imvA1 ASP 322 HA -0.15 0.26 1.00 -0.75 4.63 4.99 1imvA1 ASP 322 HB2 -0.13 0.13 0.02 -0.04 2.71 2.68 1imvA1 ASP 322 HB3 -0.20 -0.14 0.25 -0.04 2.70 2.57 1imvA1 PHE 323 H -0.01 0.32 0.08 -0.55 8.34 8.17 1imvA1 PHE 323 HA -0.11 0.25 1.10 -0.75 4.62 5.11 1imvA1 PHE 323 HB2 -0.12 0.06 0.08 -0.04 3.15 3.13 1imvA1 PHE 323 HB3 -0.19 -0.01 0.25 -0.04 3.06 3.08 1imvA1 PHE 323 HD2 -0.11 0.24 -0.20 -0.04 7.28 7.17 1imvA1 PHE 323 HE2 -0.09 0.02 -0.18 -0.04 7.38 7.08 1imvA1 PHE 323 HZ -0.10 -0.00 -0.13 -0.04 7.32 7.05 1imvA1 SER 324 H -0.05 0.05 -0.13 -0.55 8.46 7.79 1imvA1 SER 324 HA -0.03 0.47 0.42 -0.75 4.49 4.60 1imvA1 SER 324 HB2 -0.03 0.01 0.04 -0.04 3.95 3.94 1imvA1 SER 324 HB3 -0.03 0.06 0.12 -0.04 3.93 4.04 1imvA1 LYS 325 H -0.02 0.09 -0.87 -0.55 8.42 7.07 1imvA1 LYS 325 HA -0.01 0.08 0.51 -0.75 4.32 4.14 1imvA1 LYS 325 HB2 -0.00 0.01 -0.41 -0.04 1.87 1.43 1imvA1 LYS 325 HB3 0.04 0.04 0.02 -0.04 1.79 1.84 1imvA1 LYS 325 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.31 1imvA1 LYS 325 HG3 -0.01 -0.14 -0.29 -0.04 1.46 0.99 1imvA1 LYS 325 HD2 0.03 0.26 -0.11 -0.04 1.69 1.83 1imvA1 LYS 325 HD3 0.05 0.06 0.03 -0.04 1.68 1.77 1imvA1 LYS 325 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.90 1imvA1 LYS 325 HE3 -0.00 -0.15 -0.04 -0.04 2.99 2.76 1imvA1 ILE 326 H -0.11 0.88 0.08 -0.55 8.25 8.54 1imvA1 ILE 326 HA -0.32 0.07 0.86 -0.75 4.18 4.04 1imvA1 ILE 326 HB -0.30 0.16 0.22 -0.04 1.89 1.93 1imvA1 ILE 326 HG12 -1.96 -0.05 0.04 -0.04 1.49 -0.52 1imvA1 ILE 326 HG13 -0.53 0.15 0.12 -0.04 1.21 0.91 1imvA1 ILE 326 HG23 -0.66 -0.03 -0.16 -0.04 0.93 0.03 1imvA1 ILE 326 HD13 -0.56 -0.01 -0.01 -0.04 0.88 0.25 1imvA1 THR 327 H -0.12 0.40 0.13 -0.55 8.28 8.14 1imvA1 THR 327 HA -0.10 0.07 0.62 -0.75 4.39 4.22 1imvA1 THR 327 HB -0.25 0.10 -0.22 -0.04 4.32 3.92 1imvA1 THR 327 HG23 -0.17 0.06 -0.18 -0.04 1.22 0.89 1imvA1 GLY 328 H -0.06 0.13 0.18 -0.55 8.43 8.14 1imvA1 GLY 328 HA2 -0.04 0.11 0.57 -0.51 4.01 4.14 1imvA1 GLY 328 HA3 -0.04 -0.01 0.35 -0.51 4.01 3.80 1imvA1 LYS 329 H -0.06 -0.04 -0.05 -0.55 8.42 7.72 1imvA1 LYS 329 HA -0.03 0.11 0.43 -0.75 4.32 4.08 1imvA1 LYS 329 HB2 -0.04 -0.04 0.07 -0.04 1.87 1.82 1imvA1 LYS 329 HB3 -0.06 -0.06 -0.02 -0.04 1.79 1.61 1imvA1 LYS 329 HG2 -0.03 0.17 -0.27 -0.04 1.46 1.29 1imvA1 LYS 329 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.44 1imvA1 LYS 329 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.57 1imvA1 LYS 329 HD3 -0.04 -0.04 -0.07 -0.04 1.68 1.49 1imvA1 LYS 329 HE2 -0.01 0.08 -0.03 -0.04 2.99 2.98 1imvA1 LYS 329 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1imvA1 PRO 330 HA 0.00 0.04 0.57 -0.51 4.44 4.54 1imvA1 PRO 330 HB2 -0.00 -0.00 0.11 -0.04 2.28 2.35 1imvA1 PRO 330 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 1imvA1 PRO 330 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 1imvA1 PRO 330 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 1imvA1 PRO 330 HD2 -0.01 0.07 0.21 -0.04 3.68 3.90 1imvA1 PRO 330 HD3 -0.02 0.11 0.24 -0.04 3.65 3.93 1imvA1 ILE 331 H 0.05 0.19 0.19 -0.55 8.25 8.13 1imvA1 ILE 331 HA 0.01 0.16 0.83 -0.75 4.18 4.43 1imvA1 ILE 331 HB 0.00 -0.03 -0.07 -0.04 1.89 1.76 1imvA1 ILE 331 HG12 0.02 0.03 0.03 -0.04 1.49 1.53 1imvA1 ILE 331 HG13 0.05 -0.02 -0.23 -0.04 1.21 0.96 1imvA1 ILE 331 HG23 -0.07 0.04 -0.29 -0.04 0.93 0.57 1imvA1 ILE 331 HD13 -0.21 -0.00 -0.11 -0.04 0.88 0.52 1imvA1 LYS 332 H 0.02 0.14 0.13 -0.55 8.42 8.17 1imvA1 LYS 332 HA 0.15 0.16 0.81 -0.75 4.32 4.68 1imvA1 LYS 332 HB2 0.02 0.20 -0.07 -0.04 1.87 1.98 1imvA1 LYS 332 HB3 0.04 0.04 -0.22 -0.04 1.79 1.62 1imvA1 LYS 332 HG2 0.02 -0.16 -0.04 -0.04 1.46 1.24 1imvA1 LYS 332 HG3 0.02 -0.08 -0.25 -0.04 1.46 1.11 1imvA1 LYS 332 HD2 0.06 0.40 -0.00 -0.04 1.69 2.11 1imvA1 LYS 332 HD3 0.03 0.06 -0.03 -0.04 1.68 1.71 1imvA1 LYS 332 HE2 0.03 -0.10 -0.04 -0.04 2.99 2.84 1imvA1 LYS 332 HE3 0.04 -0.07 -0.03 -0.04 2.99 2.89 1imvA1 LEU 333 H -0.05 0.57 0.19 -0.55 8.37 8.53 1imvA1 LEU 333 HA -0.22 -0.02 0.51 -0.75 4.35 3.87 1imvA1 LEU 333 HB2 -0.26 -0.03 0.02 -0.04 1.64 1.33 1imvA1 LEU 333 HB3 -0.83 0.01 -0.22 -0.04 1.64 0.56 1imvA1 LEU 333 HG -0.89 -0.02 -0.36 -0.04 1.64 0.33 1imvA1 LEU 333 HD13 -0.21 0.01 -0.07 -0.04 0.93 0.62 1imvA1 LEU 333 HD23 -0.41 -0.01 -0.14 -0.04 0.89 0.29 1imvA1 THR 334 H -0.11 0.39 0.48 -0.55 8.28 8.48 1imvA1 THR 334 HA 0.11 0.27 0.96 -0.75 4.39 4.97 1imvA1 THR 334 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 1imvA1 THR 334 HG23 -0.03 -0.00 0.15 -0.04 1.22 1.30 1imvA1 GLN 335 H -0.01 0.38 0.37 -0.55 8.47 8.66 1imvA1 GLN 335 HA 0.23 0.11 0.56 -0.75 4.36 4.50 1imvA1 GLN 335 HB2 0.05 -0.05 0.01 -0.04 2.15 2.12 1imvA1 GLN 335 HB3 0.08 0.14 0.07 -0.04 2.02 2.27 1imvA1 GLN 335 HG2 -0.00 -0.07 0.04 -0.04 2.40 2.33 1imvA1 GLN 335 HG3 0.01 -0.00 -0.08 -0.04 2.39 2.28 1imvA1 GLN 335 HE21 0.01 0.42 0.08 -0.04 6.97 7.43 1imvA1 GLN 335 HE22 -0.01 -0.12 -0.04 -0.04 7.69 7.48 1imvA1 VAL 336 H 0.12 0.13 0.14 -0.55 8.24 8.08 1imvA1 VAL 336 HA 0.02 0.29 1.04 -0.75 4.13 4.73 1imvA1 VAL 336 HB 0.13 -0.13 -0.03 -0.04 2.12 2.04 1imvA1 VAL 336 HG13 0.07 0.02 -0.18 -0.04 0.97 0.84 1imvA1 VAL 336 HG23 0.10 0.01 -0.23 -0.04 0.95 0.79 1imvA1 GLU 337 H 0.03 0.71 0.37 -0.55 8.60 9.17 1imvA1 GLU 337 HA 0.08 0.13 1.22 -0.75 4.29 4.97 1imvA1 GLU 337 HB2 0.02 -0.07 0.00 -0.04 2.09 2.00 1imvA1 GLU 337 HB3 0.03 -0.03 0.07 -0.04 1.99 2.02 1imvA1 GLU 337 HG2 0.01 0.08 0.02 -0.04 2.34 2.40 1imvA1 GLU 337 HG3 0.01 0.04 0.01 -0.04 2.34 2.35 1imvA1 HIS 338 H 0.13 0.60 0.33 -0.55 8.41 8.93 1imvA1 HIS 338 HA 0.09 0.32 1.10 -0.75 4.63 5.38 1imvA1 HIS 338 HB2 0.13 -0.06 -0.17 -0.04 3.26 3.12 1imvA1 HIS 338 HB3 0.27 -0.07 0.00 -0.04 3.20 3.37 1imvA1 HIS 338 HD2 0.25 0.06 -0.11 -0.04 6.97 7.12 1imvA1 HIS 338 HE1 -0.02 0.10 -0.12 -0.04 7.75 7.67 1imvA1 ARG 339 H -0.14 0.65 0.37 -0.55 8.46 8.78 1imvA1 ARG 339 HA -0.16 0.30 1.16 -0.75 4.34 4.88 1imvA1 ARG 339 HB2 0.01 -0.06 0.18 -0.04 1.90 1.99 1imvA1 ARG 339 HB3 -0.02 0.07 0.09 -0.04 1.80 1.90 1imvA1 ARG 339 HG2 -0.06 0.04 -0.32 -0.04 1.67 1.30 1imvA1 ARG 339 HG3 0.03 -0.06 -0.16 -0.04 1.67 1.44 1imvA1 ARG 339 HD2 -0.03 0.10 0.02 -0.04 3.22 3.28 1imvA1 ARG 339 HD3 -0.03 -0.07 -0.02 -0.04 3.22 3.05 1imvA1 ALA 340 H -0.02 0.62 0.40 -0.55 8.40 8.86 1imvA1 ALA 340 HA 0.13 0.42 1.15 -0.75 4.34 5.28 1imvA1 ALA 340 HB3 0.15 -0.02 -0.11 -0.04 1.41 1.39 1imvA1 GLY 341 H 0.43 0.46 0.31 -0.55 8.43 9.09 1imvA1 GLY 341 HA2 0.20 0.18 1.07 -0.51 4.01 4.95 1imvA1 GLY 341 HA3 0.31 0.06 0.48 -0.51 4.01 4.34 1imvA1 PHE 342 H 0.15 0.61 0.27 -0.55 8.34 8.81 1imvA1 PHE 342 HA -0.35 0.26 1.12 -0.75 4.62 4.89 1imvA1 PHE 342 HB2 -0.70 -0.05 -0.18 -0.04 3.15 2.18 1imvA1 PHE 342 HB3 -0.15 -0.06 -0.02 -0.04 3.06 2.79 1imvA1 PHE 342 HD2 -0.89 -0.02 -0.20 -0.04 7.28 6.13 1imvA1 PHE 342 HE2 -0.83 -0.02 -0.18 -0.04 7.38 6.31 1imvA1 PHE 342 HZ 0.37 -0.02 -0.18 -0.04 7.32 7.44 1imvA1 GLU 343 H -0.96 0.55 0.36 -0.55 8.60 8.01 1imvA1 GLU 343 HA -0.43 0.15 0.68 -0.75 4.29 3.94 1imvA1 GLU 343 HB2 -0.14 -0.00 0.11 -0.04 2.09 2.01 1imvA1 GLU 343 HB3 -0.22 0.02 0.00 -0.04 1.99 1.75 1imvA1 GLU 343 HG2 -0.14 -0.07 -0.38 -0.04 2.34 1.70 1imvA1 GLU 343 HG3 -0.10 0.13 0.16 -0.04 2.34 2.49 1imvA1 TRP 344 H -0.22 0.75 0.43 -0.55 7.97 8.38 1imvA1 TRP 344 HA -0.23 0.11 0.61 -0.75 4.62 4.36 1imvA1 TRP 344 HB2 -0.13 0.02 0.09 -0.04 3.23 3.17 1imvA1 TRP 344 HB3 -0.29 0.02 -0.16 -0.04 3.23 2.76 1imvA1 TRP 344 HD1 0.11 -0.07 -0.50 -0.04 7.22 6.72 1imvA1 TRP 344 HE1 0.12 0.68 0.02 -0.04 10.20 10.98 1imvA1 TRP 344 HE3 0.16 -0.01 -0.18 -0.04 7.59 7.52 1imvA1 TRP 344 HZ2 0.30 0.06 -0.14 -0.04 7.44 7.62 1imvA1 TRP 344 HZ3 -0.20 -0.05 -0.18 -0.04 7.13 6.66 1imvA1 TRP 344 HH2 0.26 -0.03 -0.16 -0.04 7.19 7.22 1imvA1 ASN 345 H 0.27 0.31 0.17 -0.55 8.53 8.73 1imvA1 ASN 345 HA 0.30 0.13 0.52 -0.75 4.76 4.95 1imvA1 ASN 345 HB2 0.12 -0.24 0.23 -0.04 2.88 2.95 1imvA1 ASN 345 HB3 0.13 0.18 -0.01 -0.04 2.79 3.05 1imvA1 ASN 345 HD21 0.03 0.06 -0.05 -0.04 7.03 7.03 1imvA1 ASN 345 HD22 0.05 0.03 -0.04 -0.04 7.74 7.74 1imvA1 GLU 346 H 0.12 0.14 0.14 -0.55 8.60 8.45 1imvA1 GLU 346 HA 0.25 0.08 0.41 -0.75 4.29 4.27 1imvA1 GLU 346 HB2 0.15 0.09 -0.01 -0.04 2.09 2.28 1imvA1 GLU 346 HB3 0.14 -0.02 -0.03 -0.04 1.99 2.04 1imvA1 GLU 346 HG2 0.10 -0.07 0.17 -0.04 2.34 2.50 1imvA1 GLU 346 HG3 0.08 0.01 0.06 -0.04 2.34 2.45 1imvA1 ASP 347 H 0.16 0.00 -0.18 -0.55 8.40 7.83 1imvA1 ASP 347 HA 0.13 -0.02 0.40 -0.75 4.63 4.38 1imvA1 ASP 347 HB2 0.05 0.06 0.09 -0.04 2.71 2.87 1imvA1 ASP 347 HB3 0.05 0.09 0.04 -0.04 2.70 2.83 1imvA1 GLY 348 H 0.12 0.18 0.25 -0.55 8.43 8.43 1imvA1 GLY 348 HA2 0.18 0.14 0.69 -0.51 4.01 4.51 1imvA1 GLY 348 HA3 0.19 -0.05 0.02 -0.51 4.01 3.66 1imvA1 ALA 349 H 0.09 0.30 -0.08 -0.55 8.40 8.17 1imvA1 ALA 349 HA 0.03 0.09 0.64 -0.75 4.34 4.35 1imvA1 ALA 349 HB3 0.04 0.03 0.18 -0.04 1.41 1.61 1imvA1 GLY 350 H 0.03 0.51 0.18 -0.55 8.43 8.60 1imvA1 GLY 350 HA2 0.01 0.19 0.79 -0.51 4.01 4.49 1imvA1 GLY 350 HA3 0.01 -0.02 0.41 -0.51 4.01 3.89 1imvA1 THR 351 H -0.01 0.28 0.17 -0.55 8.28 8.18 1imvA1 THR 351 HA -0.05 0.07 0.70 -0.75 4.39 4.35 1imvA1 THR 351 HB -0.03 -0.02 0.02 -0.04 4.32 4.26 1imvA1 THR 351 HG23 -0.06 0.01 0.01 -0.04 1.22 1.15 1imvA1 THR 352 H -0.07 0.14 0.07 -0.55 8.28 7.87 1imvA1 THR 352 HA -0.05 0.08 0.22 -0.75 4.39 3.88 1imvA1 HIS 361 HA -0.01 -0.14 0.19 -0.75 4.63 3.92 1imvA1 HIS 361 HB2 -0.01 -0.03 0.05 -0.04 3.26 3.24 1imvA1 HIS 361 HB3 -0.01 0.01 0.04 -0.04 3.20 3.20 1imvA1 HIS 361 HD2 -0.01 -0.07 0.05 -0.04 6.97 6.89 1imvA1 HIS 361 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1imvA1 LEU 362 H -0.03 -0.01 0.03 -0.55 8.37 7.81 1imvA1 LEU 362 HA -0.17 -0.09 0.41 -0.75 4.35 3.75 1imvA1 LEU 362 HB2 -0.15 0.41 0.48 -0.04 1.64 2.34 1imvA1 LEU 362 HB3 -0.14 0.01 0.08 -0.04 1.64 1.55 1imvA1 LEU 362 HG -0.66 -0.03 -0.25 -0.04 1.64 0.66 1imvA1 LEU 362 HD13 -0.14 -0.00 -0.00 -0.04 0.93 0.74 1imvA1 LEU 362 HD23 -0.31 -0.02 0.03 -0.04 0.89 0.55 1imvA1 THR 363 H -0.06 0.07 0.12 -0.55 8.28 7.85 1imvA1 THR 363 HA 0.02 0.28 0.86 -0.75 4.39 4.80 1imvA1 THR 363 HB 0.02 -0.07 0.14 -0.04 4.32 4.37 1imvA1 THR 363 HG23 0.01 0.00 -0.21 -0.04 1.22 0.98 1imvA1 PHE 364 H 0.11 0.24 0.15 -0.55 8.34 8.28 1imvA1 PHE 364 HA -0.04 0.17 0.88 -0.75 4.62 4.88 1imvA1 PHE 364 HB2 -0.05 -0.03 -0.07 -0.04 3.15 2.96 1imvA1 PHE 364 HB3 -0.07 0.01 0.06 -0.04 3.06 3.02 1imvA1 PHE 364 HD2 -0.05 0.15 -0.05 -0.04 7.28 7.28 1imvA1 PHE 364 HE2 -0.03 -0.02 0.03 -0.04 7.38 7.31 1imvA1 PHE 364 HZ -0.01 -0.05 0.02 -0.04 7.32 7.24 1imvA1 PRO 365 HA 0.02 0.04 0.53 -0.51 4.44 4.53 1imvA1 PRO 365 HB2 0.01 0.01 0.03 -0.04 2.28 2.30 1imvA1 PRO 365 HB3 -0.01 0.00 0.07 -0.04 2.02 2.05 1imvA1 PRO 365 HG2 -0.14 0.03 0.08 -0.04 2.03 1.96 1imvA1 PRO 365 HG3 -0.10 0.02 0.03 -0.04 2.03 1.94 1imvA1 PRO 365 HD2 -0.44 0.11 0.23 -0.04 3.68 3.53 1imvA1 PRO 365 HD3 -0.39 0.18 0.22 -0.04 3.65 3.62 1imvA1 LEU 366 H 0.01 0.13 0.14 -0.55 8.37 8.10 1imvA1 LEU 366 HA -0.06 0.02 0.51 -0.75 4.35 4.07 1imvA1 LEU 366 HB2 -0.11 0.13 -0.34 -0.04 1.64 1.28 1imvA1 LEU 366 HB3 -0.13 0.14 0.19 -0.04 1.64 1.79 1imvA1 LEU 366 HG -0.36 -0.04 -0.29 -0.04 1.64 0.91 1imvA1 LEU 366 HD13 -0.71 -0.02 0.04 -0.04 0.93 0.20 1imvA1 LEU 366 HD23 -0.60 -0.02 -0.19 -0.04 0.89 0.05 1imvA1 ASP 367 H 0.00 0.20 0.12 -0.55 8.40 8.18 1imvA1 ASP 367 HA 0.00 0.16 1.00 -0.75 4.63 5.05 1imvA1 ASP 367 HB2 0.10 -0.01 0.14 -0.04 2.71 2.90 1imvA1 ASP 367 HB3 0.28 0.02 -0.01 -0.04 2.70 2.95 1imvA1 TYR 368 H -0.21 0.65 0.11 -0.55 8.29 8.28 1imvA1 TYR 368 HA -0.01 0.17 0.71 -0.75 4.56 4.68 1imvA1 TYR 368 HB2 -0.07 -0.02 -0.31 -0.04 3.06 2.62 1imvA1 TYR 368 HB3 -0.17 -0.05 0.05 -0.04 2.98 2.77 1imvA1 TYR 368 HD2 0.01 -0.01 -0.15 -0.04 7.15 6.96 1imvA1 TYR 368 HE2 -0.10 -0.06 -0.29 -0.04 6.85 6.36 1imvA1 HIS 369 H -0.04 0.21 -0.03 -0.55 8.41 8.01 1imvA1 HIS 369 HA -0.10 0.16 1.03 -0.75 4.63 4.96 1imvA1 HIS 369 HB2 -0.07 0.00 0.13 -0.04 3.26 3.29 1imvA1 HIS 369 HB3 -0.06 0.05 -0.01 -0.04 3.20 3.14 1imvA1 HIS 369 HD2 -0.04 -0.02 -0.10 -0.04 6.97 6.77 1imvA1 HIS 369 HE1 -0.01 -0.02 -0.10 -0.04 7.75 7.58 1imvA1 LEU 370 H -0.15 0.63 0.20 -0.55 8.37 8.51 1imvA1 LEU 370 HA -0.19 0.13 0.62 -0.75 4.35 4.16 1imvA1 LEU 370 HB2 -0.26 0.10 0.35 -0.04 1.64 1.79 1imvA1 LEU 370 HB3 -0.48 0.00 0.18 -0.04 1.64 1.30 1imvA1 LEU 370 HG -0.40 -0.02 -0.14 -0.04 1.64 1.03 1imvA1 LEU 370 HD13 -1.09 -0.02 -0.06 -0.04 0.93 -0.28 1imvA1 LEU 370 HD23 -0.55 0.01 -0.09 -0.04 0.89 0.21 1imvA1 ASN 371 H -0.07 0.41 -0.21 -0.55 8.53 8.11 1imvA1 ASN 371 HA -0.12 0.19 0.83 -0.75 4.76 4.90 1imvA1 ASN 371 HB2 -0.24 0.11 0.31 -0.04 2.88 3.03 1imvA1 ASN 371 HB3 -0.03 -0.02 -0.07 -0.04 2.79 2.63 1imvA1 ASN 371 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.97 1imvA1 ASN 371 HD22 -0.04 0.01 0.02 -0.04 7.74 7.68 1imvA1 GLN 372 H -0.17 0.31 -0.16 -0.55 8.47 7.91 1imvA1 GLN 372 HA -0.64 0.27 0.52 -0.75 4.36 3.75 1imvA1 GLN 372 HB2 -0.02 0.01 0.15 -0.04 2.15 2.25 1imvA1 GLN 372 HB3 -0.04 -0.04 -0.14 -0.04 2.02 1.75 1imvA1 GLN 372 HG2 -0.01 -0.14 -0.07 -0.04 2.40 2.14 1imvA1 GLN 372 HG3 0.07 0.24 -0.25 -0.04 2.39 2.40 1imvA1 GLN 372 HE21 -0.01 0.04 -0.11 -0.04 6.97 6.85 1imvA1 GLN 372 HE22 0.00 -0.10 -0.10 -0.04 7.69 7.46 1imvA1 PRO 373 HA 0.28 0.29 0.55 -0.51 4.44 5.05 1imvA1 PRO 373 HB2 0.13 0.12 0.21 -0.04 2.28 2.70 1imvA1 PRO 373 HB3 0.13 -0.05 0.13 -0.04 2.02 2.18 1imvA1 PRO 373 HG2 0.12 -0.01 0.05 -0.04 2.03 2.16 1imvA1 PRO 373 HG3 0.24 0.11 0.21 -0.04 2.03 2.54 1imvA1 PRO 373 HD2 0.07 -0.07 0.21 -0.04 3.68 3.84 1imvA1 PRO 373 HD3 0.05 0.48 0.28 -0.04 3.65 4.42 1imvA1 PHE 374 H -0.06 0.34 0.35 -0.55 8.34 8.41 1imvA1 PHE 374 HA 0.21 0.20 0.81 -0.75 4.62 5.08 1imvA1 PHE 374 HB2 0.34 -0.01 0.12 -0.04 3.15 3.55 1imvA1 PHE 374 HB3 0.21 0.12 -0.08 -0.04 3.06 3.27 1imvA1 PHE 374 HD2 0.46 0.20 -0.25 -0.04 7.28 7.65 1imvA1 PHE 374 HE2 0.58 -0.01 -0.15 -0.04 7.38 7.76 1imvA1 PHE 374 HZ 0.42 0.00 -0.12 -0.04 7.32 7.58 1imvA1 ILE 375 H 0.58 0.44 0.34 -0.55 8.25 9.06 1imvA1 ILE 375 HA 0.13 0.30 1.16 -0.75 4.18 5.02 1imvA1 ILE 375 HB 0.17 -0.02 0.15 -0.04 1.89 2.14 1imvA1 ILE 375 HG12 0.06 0.01 0.02 -0.04 1.49 1.54 1imvA1 ILE 375 HG13 0.12 -0.03 -0.32 -0.04 1.21 0.94 1imvA1 ILE 375 HG23 -0.18 0.00 -0.15 -0.04 0.93 0.57 1imvA1 ILE 375 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 1imvA1 PHE 376 H 0.02 0.48 0.37 -0.55 8.34 8.66 1imvA1 PHE 376 HA 0.29 0.46 1.15 -0.75 4.62 5.78 1imvA1 PHE 376 HB2 0.05 -0.03 -0.08 -0.04 3.15 3.05 1imvA1 PHE 376 HB3 0.74 -0.00 -0.14 -0.04 3.06 3.62 1imvA1 PHE 376 HD2 0.18 0.01 -0.23 -0.04 7.28 7.20 1imvA1 PHE 376 HE2 -0.58 -0.01 -0.21 -0.04 7.38 6.54 1imvA1 PHE 376 HZ -1.06 -0.00 -0.22 -0.04 7.32 5.99 1imvA1 VAL 377 H 0.18 0.41 0.26 -0.55 8.24 8.54 1imvA1 VAL 377 HA -0.16 0.23 1.10 -0.75 4.13 4.55 1imvA1 VAL 377 HB 0.26 -0.00 0.14 -0.04 2.12 2.47 1imvA1 VAL 377 HG13 0.13 -0.01 -0.22 -0.04 0.97 0.83 1imvA1 VAL 377 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.74 1imvA1 LEU 378 H -0.01 0.63 0.24 -0.55 8.37 8.69 1imvA1 LEU 378 HA 0.11 0.19 0.76 -0.75 4.35 4.65 1imvA1 LEU 378 HB2 0.17 -0.01 0.03 -0.04 1.64 1.78 1imvA1 LEU 378 HB3 0.06 -0.15 0.18 -0.04 1.64 1.69 1imvA1 LEU 378 HG -0.05 -0.01 -0.10 -0.04 1.64 1.44 1imvA1 LEU 378 HD13 -0.79 -0.02 -0.16 -0.04 0.93 -0.09 1imvA1 LEU 378 HD23 -0.08 0.04 -0.14 -0.04 0.89 0.67 1imvA1 ARG 379 H 0.06 0.73 0.40 -0.55 8.46 9.09 1imvA1 ARG 379 HA 0.06 0.16 1.06 -0.75 4.34 4.86 1imvA1 ARG 379 HB2 0.10 -0.03 -0.23 -0.04 1.90 1.70 1imvA1 ARG 379 HB3 0.08 -0.02 -0.10 -0.04 1.80 1.72 1imvA1 ARG 379 HG2 0.12 0.06 -0.36 -0.04 1.67 1.45 1imvA1 ARG 379 HG3 0.12 0.07 -0.44 -0.04 1.67 1.38 1imvA1 ARG 379 HD2 0.19 0.17 -0.11 -0.04 3.22 3.42 1imvA1 ARG 379 HD3 0.15 -0.07 -0.17 -0.04 3.22 3.09 1imvA1 ASP 380 H 0.08 0.62 0.14 -0.55 8.40 8.69 1imvA1 ASP 380 HA 0.07 0.19 0.82 -0.75 4.63 4.96 1imvA1 ASP 380 HB2 0.06 0.12 0.11 -0.04 2.71 2.97 1imvA1 ASP 380 HB3 0.07 -0.17 0.21 -0.04 2.70 2.77 1imvA1 THR 381 H 0.08 0.57 0.33 -0.55 8.28 8.71 1imvA1 THR 381 HA 0.09 0.09 0.29 -0.75 4.39 4.11 1imvA1 THR 381 HB 0.07 0.08 0.02 -0.04 4.32 4.44 1imvA1 THR 381 HG23 0.05 -0.00 -0.15 -0.04 1.22 1.07 1imvA1 ASP 382 H 0.09 0.16 -0.03 -0.55 8.40 8.07 1imvA1 ASP 382 HA 0.12 0.12 0.43 -0.75 4.63 4.55 1imvA1 ASP 382 HB2 0.05 -0.07 0.09 -0.04 2.71 2.74 1imvA1 ASP 382 HB3 0.04 0.01 -0.02 -0.04 2.70 2.69 1imvA1 THR 383 H 0.07 0.02 -0.08 -0.55 8.28 7.74 1imvA1 THR 383 HA -0.09 0.16 0.63 -0.75 4.39 4.34 1imvA1 THR 383 HB -0.02 0.04 -0.01 -0.04 4.32 4.29 1imvA1 THR 383 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.11 1imvA1 GLY 384 H 0.17 0.22 -0.20 -0.55 8.43 8.07 1imvA1 GLY 384 HA2 0.24 0.18 0.25 -0.51 4.01 4.17 1imvA1 GLY 384 HA3 0.43 0.09 0.48 -0.51 4.01 4.50 1imvA1 ALA 385 H 0.09 -0.08 -0.19 -0.55 8.40 7.67 1imvA1 ALA 385 HA 0.07 0.12 0.37 -0.75 4.34 4.14 1imvA1 ALA 385 HB3 0.02 0.01 -0.03 -0.04 1.41 1.38 1imvA1 LEU 386 H -0.00 0.13 0.13 -0.55 8.37 8.09 1imvA1 LEU 386 HA 0.00 0.13 0.53 -0.75 4.35 4.26 1imvA1 LEU 386 HB2 -0.17 0.03 0.11 -0.04 1.64 1.56 1imvA1 LEU 386 HB3 -0.20 -0.07 0.16 -0.04 1.64 1.49 1imvA1 LEU 386 HG -0.42 0.03 -0.09 -0.04 1.64 1.11 1imvA1 LEU 386 HD13 -0.51 -0.00 -0.14 -0.04 0.93 0.24 1imvA1 LEU 386 HD23 -0.14 0.02 -0.29 -0.04 0.89 0.44 1imvA1 LEU 387 H 0.01 0.63 0.41 -0.55 8.37 8.87 1imvA1 LEU 387 HA -0.02 0.08 0.75 -0.75 4.35 4.41 1imvA1 LEU 387 HB2 0.02 0.04 -0.05 -0.04 1.64 1.60 1imvA1 LEU 387 HB3 0.08 -0.01 0.01 -0.04 1.64 1.67 1imvA1 LEU 387 HG 0.03 0.11 -0.07 -0.04 1.64 1.68 1imvA1 LEU 387 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 1imvA1 LEU 387 HD23 0.05 -0.01 -0.18 -0.04 0.89 0.71 1imvA1 PHE 388 H 0.01 0.39 0.22 -0.55 8.34 8.40 1imvA1 PHE 388 HA -0.11 0.20 0.73 -0.75 4.62 4.68 1imvA1 PHE 388 HB2 -0.12 -0.07 -0.25 -0.04 3.15 2.67 1imvA1 PHE 388 HB3 -0.29 -0.04 -0.13 -0.04 3.06 2.57 1imvA1 PHE 388 HD2 -0.07 -0.01 -0.17 -0.04 7.28 7.00 1imvA1 PHE 388 HE2 0.18 -0.03 -0.30 -0.04 7.38 7.19 1imvA1 PHE 388 HZ 0.19 -0.06 -0.25 -0.04 7.32 7.16 1imvA1 ILE 389 H -0.12 0.75 0.38 -0.55 8.25 8.71 1imvA1 ILE 389 HA -0.53 0.25 1.00 -0.75 4.18 4.15 1imvA1 ILE 389 HB -0.30 -0.03 -0.13 -0.04 1.89 1.40 1imvA1 ILE 389 HG12 -0.73 -0.01 -0.15 -0.04 1.49 0.56 1imvA1 ILE 389 HG13 -0.48 0.16 0.16 -0.04 1.21 1.01 1imvA1 ILE 389 HG23 -0.22 0.01 -0.09 -0.04 0.93 0.59 1imvA1 ILE 389 HD13 -0.58 -0.02 -0.09 -0.04 0.88 0.15 1imvA1 GLY 390 H -0.86 0.53 0.35 -0.55 8.43 7.90 1imvA1 GLY 390 HA2 -0.18 0.49 0.94 -0.51 4.01 4.75 1imvA1 GLY 390 HA3 -0.37 -0.04 0.34 -0.51 4.01 3.42 1imvA1 LYS 391 H 0.02 0.39 0.31 -0.55 8.42 8.58 1imvA1 LYS 391 HA 0.02 0.21 0.92 -0.75 4.32 4.71 1imvA1 LYS 391 HB2 0.27 -0.02 0.09 -0.04 1.87 2.17 1imvA1 LYS 391 HB3 0.06 -0.07 0.27 -0.04 1.79 2.01 1imvA1 LYS 391 HG2 0.04 0.02 -0.17 -0.04 1.46 1.31 1imvA1 LYS 391 HG3 0.11 -0.01 -0.04 -0.04 1.46 1.48 1imvA1 LYS 391 HD2 0.04 -0.00 -0.04 -0.04 1.69 1.64 1imvA1 LYS 391 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.61 1imvA1 LYS 391 HE2 -0.01 -0.05 0.06 -0.04 2.99 2.94 1imvA1 LYS 391 HE3 0.01 -0.05 -0.08 -0.04 2.99 2.82 1imvA1 ILE 392 H -0.22 0.80 0.24 -0.55 8.25 8.52 1imvA1 ILE 392 HA -0.08 0.04 0.88 -0.75 4.18 4.26 1imvA1 ILE 392 HB -1.06 0.04 0.09 -0.04 1.89 0.92 1imvA1 ILE 392 HG12 -0.04 0.01 -0.24 -0.04 1.49 1.18 1imvA1 ILE 392 HG13 -0.11 0.04 -0.16 -0.04 1.21 0.94 1imvA1 ILE 392 HG23 -0.11 0.01 -0.33 -0.04 0.93 0.46 1imvA1 ILE 392 HD13 0.05 0.01 -0.26 -0.04 0.88 0.64 1imvA1 LEU 393 H -0.02 0.14 0.06 -0.55 8.37 8.00 1imvA1 LEU 393 HA 0.11 0.17 0.68 -0.75 4.35 4.56 1imvA1 LEU 393 HB2 0.02 -0.08 -0.15 -0.04 1.64 1.39 1imvA1 LEU 393 HB3 0.05 0.04 -0.10 -0.04 1.64 1.59 1imvA1 LEU 393 HG 0.06 0.02 0.01 -0.04 1.64 1.69 1imvA1 LEU 393 HD13 0.04 0.02 -0.25 -0.04 0.93 0.70 1imvA1 LEU 393 HD23 0.02 0.08 -0.32 -0.04 0.89 0.63 1imvA1 ASP 394 H -0.05 0.03 -0.10 -0.55 8.40 7.73 1imvA1 ASP 394 HA -0.23 0.22 0.60 -0.75 4.63 4.46 1imvA1 ASP 394 HB2 -0.01 0.10 -0.20 -0.04 2.71 2.56 1imvA1 ASP 394 HB3 -0.04 -0.04 0.02 -0.04 2.70 2.59 1imvA1 PRO 395 HA -0.15 0.06 0.34 -0.51 4.44 4.17 1imvA1 PRO 395 HB2 -0.25 0.01 -0.04 -0.04 2.28 1.96 1imvA1 PRO 395 HB3 -0.12 0.11 0.01 -0.04 2.02 1.98 1imvA1 PRO 395 HG2 -1.27 0.06 -0.07 -0.04 2.03 0.71 1imvA1 PRO 395 HG3 -0.71 0.08 -0.10 -0.04 2.03 1.26 1imvA1 PRO 395 HD2 -0.79 0.07 0.05 -0.04 3.68 2.96 1imvA1 PRO 395 HD3 -1.48 0.23 -0.10 -0.04 3.65 2.26 1imvA1 ARG 396 H -0.18 0.06 -0.30 -0.55 8.46 7.49 1imvA1 ARG 396 HA -0.06 0.04 0.33 -0.75 4.34 3.89 1imvA1 ARG 396 HB2 -0.06 0.02 -0.02 -0.04 1.90 1.80 1imvA1 ARG 396 HB3 -0.03 0.03 0.12 -0.04 1.80 1.87 1imvA1 ARG 396 HG2 -0.06 0.02 0.03 -0.04 1.67 1.62 1imvA1 ARG 396 HG3 -0.09 -0.06 -0.01 -0.04 1.67 1.46 1imvA1 ARG 396 HD2 -0.02 0.01 0.05 -0.04 3.22 3.22 1imvA1 ARG 396 HD3 -0.02 -0.00 0.02 -0.04 3.22 3.17 1imvA1 GLY 397 H -0.07 0.21 -0.85 -0.55 8.43 7.16 1imvA1 GLY 397 HA2 -0.02 -0.06 0.34 -0.51 4.01 3.76 1imvA1 GLY 397 HA3 -0.02 0.15 0.53 -0.51 4.01 4.17 1imvA1 PRO 398 HA 0.01 0.05 0.23 -0.51 4.44 4.23 1imvA1 PRO 398 HB2 0.03 0.03 0.13 -0.04 2.28 2.43 1imvA1 PRO 398 HB3 0.04 0.01 0.13 -0.04 2.02 2.17 1imvA1 PRO 398 HG2 0.07 0.14 0.19 -0.04 2.03 2.40 1imvA1 PRO 398 HG3 0.05 -0.00 0.13 -0.04 2.03 2.17 1imvA1 PRO 398 HD2 0.02 0.14 0.25 -0.04 3.68 4.05 1imvA1 PRO 398 HD3 0.02 0.06 0.26 -0.04 3.65 3.95