============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 11 0.840 27.202 4.262 43.919 -99.200 -91.000 HIS 15 0.900 29.477 0.534 47.304 -99.200 -91.000 HIS 25 0.900 32.938 -16.209 43.755 -99.200 -91.000 HIS 51 0.900 45.803 -7.705 46.768 -99.200 -91.000 PHE 54 1.000 43.615 -0.719 39.491 -99.200 -91.000 HIS 70 0.900 44.726 -16.389 26.586 -99.200 -91.000 HIS 72 0.900 45.354 -12.149 36.530 -99.200 -91.000 HIS 79 0.900 31.726 -4.143 30.151 -99.200 -91.000 PHE 80 1.000 29.628 -3.730 38.116 -99.200 -91.000 TYR 96 0.840 28.507 9.213 27.638 -99.200 -91.000 TYR 97 0.840 26.106 6.048 20.203 -99.200 -91.000 PHE 119 1.000 30.124 -9.462 29.149 -99.200 -91.000 PHE 121 1.000 25.961 -4.300 29.163 -99.200 -91.000 TYR 128 0.840 12.438 -2.742 30.419 -99.200 -91.000 TYR 136 0.840 9.567 0.758 31.978 -99.200 -91.000 PHE 140 1.000 5.981 -4.405 29.937 -99.200 -91.000 TYR 149 0.840 23.606 5.414 30.074 -99.200 -91.000 TRP 170 1.040 30.202 -16.759 24.465 -99.200 -91.000 TRP6 170 1.020 31.041 -14.672 25.212 -99.200 -91.000 TYR 177 0.840 22.196 -1.382 37.169 -99.200 -91.000 PHE 178 1.000 14.248 2.169 35.147 -99.200 -91.000 HIS 184 0.900 30.520 -1.812 53.356 -99.200 -91.000 TYR 203 0.840 21.841 19.311 42.831 -99.200 -91.000 PHE 218 1.000 14.562 21.366 35.821 -99.200 -91.000 TYR 222 0.840 6.242 15.128 35.349 -99.200 -91.000 TYR 233 0.840 14.967 7.204 43.349 -99.200 -91.000 HIS 235 0.900 22.043 0.336 50.239 -99.200 -91.000 HIS 243 0.900 25.323 -6.195 39.187 -99.200 -91.000 HIS 257 0.900 21.043 -17.092 31.470 -99.200 -91.000 TYR 259 0.840 17.317 -13.229 35.821 -99.200 -91.000 PHE 276 1.000 20.635 12.941 52.181 -99.200 -91.000 TYR 286 0.840 11.334 20.974 48.449 -99.200 -91.000 HIS 287 0.900 14.907 25.611 42.923 -99.200 -91.000 PHE 288 1.000 7.914 21.876 43.843 -99.200 -91.000 TYR 299 0.840 11.191 5.921 34.340 -99.200 -91.000 TRP 300 1.040 7.040 0.337 39.739 -99.200 -91.000 TRP6 300 1.020 5.383 1.964 39.440 -99.200 -91.000 TRP 312 1.040 18.989 -9.793 44.440 -99.200 -91.000 TRP6 312 1.020 17.622 -8.108 43.539 -99.200 -91.000 TRP 326 1.040 24.041 12.721 57.356 -99.200 -91.000 TRP6 326 1.020 24.525 14.785 56.294 -99.200 -91.000 HIS 327 0.900 28.065 5.793 58.314 -99.200 -91.000 TRP 328 1.040 30.394 8.353 50.405 -99.200 -91.000 TRP6 328 1.020 32.727 7.863 50.345 -99.200 -91.000 HIS 332 0.900 35.839 8.297 54.541 -99.200 -91.000 TYR 336 0.840 36.350 6.189 47.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1naiA1 MET 1 HA 0.10 -0.03 0.19 -0.75 4.52 4.03 1naiA1 MET 1 HB2 0.02 -0.08 0.05 -0.04 2.15 2.09 1naiA1 MET 1 HB3 0.07 0.03 0.04 -0.04 2.03 2.13 1naiA1 MET 1 HG2 0.05 0.01 -0.06 -0.04 2.63 2.58 1naiA1 MET 1 HG3 -0.13 -0.06 -0.24 -0.04 2.56 2.09 1naiA1 MET 1 HE3 -0.03 -0.01 -0.10 -0.04 2.10 1.92 1naiA1 ARG 2 H 0.03 0.13 0.15 -0.55 8.46 8.22 1naiA1 ARG 2 HA 0.04 0.22 0.90 -0.75 4.34 4.75 1naiA1 ARG 2 HB2 0.03 -0.07 0.25 -0.04 1.90 2.07 1naiA1 ARG 2 HB3 0.05 0.05 0.06 -0.04 1.80 1.92 1naiA1 ARG 2 HG2 0.05 -0.06 -0.06 -0.04 1.67 1.56 1naiA1 ARG 2 HG3 0.03 -0.02 0.16 -0.04 1.67 1.80 1naiA1 ARG 2 HD2 0.04 -0.10 0.02 -0.04 3.22 3.14 1naiA1 ARG 2 HD3 0.04 0.18 0.10 -0.04 3.22 3.50 1naiA1 VAL 3 H 0.00 0.87 0.37 -0.55 8.24 8.93 1naiA1 VAL 3 HA -0.03 0.30 1.31 -0.75 4.13 4.95 1naiA1 VAL 3 HB -0.10 0.01 -0.22 -0.04 2.12 1.77 1naiA1 VAL 3 HG13 -0.05 0.02 -0.09 -0.04 0.97 0.81 1naiA1 VAL 3 HG23 -0.05 -0.05 -0.35 -0.04 0.95 0.46 1naiA1 LEU 4 H -0.02 0.64 0.43 -0.55 8.37 8.87 1naiA1 LEU 4 HA -0.04 0.22 0.93 -0.75 4.35 4.71 1naiA1 LEU 4 HB2 -0.02 0.06 0.01 -0.04 1.64 1.64 1naiA1 LEU 4 HB3 0.00 0.01 0.18 -0.04 1.64 1.79 1naiA1 LEU 4 HG 0.02 -0.14 -0.31 -0.04 1.64 1.17 1naiA1 LEU 4 HD13 -0.04 0.03 -0.19 -0.04 0.93 0.70 1naiA1 LEU 4 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 1naiA1 VAL 5 H 0.01 0.92 0.38 -0.55 8.24 8.99 1naiA1 VAL 5 HA 0.05 0.34 1.26 -0.75 4.13 5.02 1naiA1 VAL 5 HB 0.07 -0.10 0.18 -0.04 2.12 2.22 1naiA1 VAL 5 HG13 0.27 -0.01 -0.13 -0.04 0.97 1.05 1naiA1 VAL 5 HG23 0.04 0.05 -0.19 -0.04 0.95 0.81 1naiA1 THR 6 H 0.10 0.46 0.22 -0.55 8.28 8.52 1naiA1 THR 6 HA 0.10 0.19 0.77 -0.75 4.39 4.70 1naiA1 THR 6 HB 0.22 -0.03 0.16 -0.04 4.32 4.62 1naiA1 THR 6 HG23 0.13 0.07 0.01 -0.04 1.22 1.40 1naiA1 GLY 7 H 0.11 0.63 0.48 -0.55 8.43 9.10 1naiA1 GLY 7 HA2 0.09 -0.10 0.42 -0.51 4.01 3.91 1naiA1 GLY 7 HA3 0.14 0.08 0.27 -0.51 4.01 3.99 1naiA1 GLY 8 H 0.11 0.36 -0.47 -0.55 8.43 7.88 1naiA1 GLY 8 HA2 -0.00 0.04 0.08 -0.51 4.01 3.62 1naiA1 GLY 8 HA3 0.05 0.18 0.15 -0.51 4.01 3.88 1naiA1 SER 9 H 0.03 -0.05 -0.55 -0.55 8.46 7.34 1naiA1 SER 9 HA -0.13 0.31 0.76 -0.75 4.49 4.68 1naiA1 SER 9 HB2 -0.18 0.04 0.00 -0.04 3.95 3.77 1naiA1 SER 9 HB3 -0.09 0.07 -0.14 -0.04 3.93 3.74 1naiA1 GLY 10 H -0.07 0.46 -0.26 -0.55 8.43 8.02 1naiA1 GLY 10 HA2 -0.03 0.18 0.52 -0.51 4.01 4.18 1naiA1 GLY 10 HA3 -0.02 -0.00 0.30 -0.51 4.01 3.77 1naiA1 TYR 11 H 0.12 0.15 0.14 -0.55 8.29 8.14 1naiA1 TYR 11 HA -0.02 0.19 0.33 -0.75 4.56 4.31 1naiA1 TYR 11 HB2 -0.01 0.03 0.16 -0.04 3.06 3.20 1naiA1 TYR 11 HB3 -0.05 -0.07 0.18 -0.04 2.98 3.00 1naiA1 TYR 11 HD2 -0.03 0.05 -0.17 -0.04 7.15 6.96 1naiA1 TYR 11 HE2 -0.15 0.11 -0.13 -0.04 6.85 6.64 1naiA1 ILE 12 H -0.22 0.12 -0.02 -0.55 8.25 7.59 1naiA1 ILE 12 HA -0.58 0.07 0.33 -0.75 4.18 3.25 1naiA1 ILE 12 HB -0.59 0.05 -0.07 -0.04 1.89 1.24 1naiA1 ILE 12 HG12 -0.49 -0.02 -0.04 -0.04 1.49 0.91 1naiA1 ILE 12 HG13 -0.35 -0.11 0.02 -0.04 1.21 0.73 1naiA1 ILE 12 HG23 -0.55 0.02 -0.14 -0.04 0.93 0.22 1naiA1 ILE 12 HD13 -0.03 0.03 -0.03 -0.04 0.88 0.81 1naiA1 GLY 13 H -0.55 0.01 -0.49 -0.55 8.43 6.85 1naiA1 GLY 13 HA2 -1.11 0.08 0.30 -0.51 4.01 2.77 1naiA1 GLY 13 HA3 -0.52 0.06 0.09 -0.51 4.01 3.13 1naiA1 SER 14 H -0.22 0.63 -0.29 -0.55 8.46 8.03 1naiA1 SER 14 HA -0.18 0.15 0.39 -0.75 4.49 4.09 1naiA1 SER 14 HB2 -0.28 -0.05 -0.02 -0.04 3.95 3.56 1naiA1 SER 14 HB3 -0.21 0.05 -0.03 -0.04 3.93 3.70 1naiA1 HIS 15 H -0.12 0.34 -0.25 -0.55 8.41 7.83 1naiA1 HIS 15 HA -0.07 0.02 0.33 -0.75 4.63 4.16 1naiA1 HIS 15 HB2 -0.28 0.07 0.02 -0.04 3.26 3.03 1naiA1 HIS 15 HB3 -0.10 -0.04 -0.12 -0.04 3.20 2.90 1naiA1 HIS 15 HD2 0.09 0.01 -0.11 -0.04 6.97 6.92 1naiA1 HIS 15 HE1 -0.05 -0.03 -0.18 -0.04 7.75 7.44 1naiA1 THR 16 H -0.18 0.40 -0.36 -0.55 8.28 7.58 1naiA1 THR 16 HA -0.00 -0.02 0.36 -0.75 4.39 3.97 1naiA1 THR 16 HB -0.09 0.06 0.10 -0.04 4.32 4.36 1naiA1 THR 16 HG23 0.16 0.01 -0.12 -0.04 1.22 1.22 1naiA1 CYS 17 H -0.08 0.73 -0.12 -0.55 8.50 8.47 1naiA1 CYS 17 HA 0.00 0.01 0.35 -0.75 4.58 4.19 1naiA1 CYS 17 HB2 -0.08 0.08 0.09 -0.04 2.97 3.02 1naiA1 CYS 17 HB3 -0.04 -0.01 -0.07 -0.04 2.97 2.81 1naiA1 VAL 18 H -0.07 0.49 -0.15 -0.55 8.24 7.96 1naiA1 VAL 18 HA -0.03 0.09 0.47 -0.75 4.13 3.91 1naiA1 VAL 18 HB -0.03 0.08 0.14 -0.04 2.12 2.27 1naiA1 VAL 18 HG13 0.03 0.00 -0.27 -0.04 0.97 0.69 1naiA1 VAL 18 HG23 -0.17 0.03 0.03 -0.04 0.95 0.80 1naiA1 GLN 19 H 0.03 0.41 -0.15 -0.55 8.47 8.22 1naiA1 GLN 19 HA 0.06 0.03 0.32 -0.75 4.36 4.02 1naiA1 GLN 19 HB2 0.06 0.08 -0.02 -0.04 2.15 2.23 1naiA1 GLN 19 HB3 0.07 -0.02 -0.02 -0.04 2.02 2.01 1naiA1 GLN 19 HG2 0.08 0.19 0.02 -0.04 2.40 2.64 1naiA1 GLN 19 HG3 0.08 -0.10 -0.12 -0.04 2.39 2.21 1naiA1 GLN 19 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.94 1naiA1 GLN 19 HE22 0.06 -0.01 -0.04 -0.04 7.69 7.66 1naiA1 LEU 20 H 0.04 0.45 -0.32 -0.55 8.37 8.00 1naiA1 LEU 20 HA 0.15 0.02 0.38 -0.75 4.35 4.14 1naiA1 LEU 20 HB2 0.04 0.07 0.13 -0.04 1.64 1.84 1naiA1 LEU 20 HB3 0.07 0.00 -0.17 -0.04 1.64 1.51 1naiA1 LEU 20 HG 0.05 0.07 -0.05 -0.04 1.64 1.67 1naiA1 LEU 20 HD13 0.03 -0.05 -0.23 -0.04 0.93 0.64 1naiA1 LEU 20 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.68 1naiA1 LEU 21 H 0.04 0.66 -0.03 -0.55 8.37 8.49 1naiA1 LEU 21 HA 0.05 0.14 0.41 -0.75 4.35 4.19 1naiA1 LEU 21 HB2 0.01 0.05 0.19 -0.04 1.64 1.85 1naiA1 LEU 21 HB3 0.02 0.01 -0.11 -0.04 1.64 1.52 1naiA1 LEU 21 HG 0.00 0.08 -0.01 -0.04 1.64 1.67 1naiA1 LEU 21 HD13 -0.03 0.00 -0.17 -0.04 0.93 0.69 1naiA1 LEU 21 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.64 1naiA1 GLN 22 H 0.04 0.51 -0.14 -0.55 8.47 8.33 1naiA1 GLN 22 HA 0.02 0.14 0.40 -0.75 4.36 4.16 1naiA1 GLN 22 HB2 0.05 0.01 0.11 -0.04 2.15 2.28 1naiA1 GLN 22 HB3 0.03 -0.11 0.03 -0.04 2.02 1.93 1naiA1 GLN 22 HG2 0.03 0.02 0.07 -0.04 2.40 2.48 1naiA1 GLN 22 HG3 0.04 0.13 0.12 -0.04 2.39 2.64 1naiA1 GLN 22 HE21 0.15 -0.21 -0.06 -0.04 6.97 6.82 1naiA1 GLN 22 HE22 0.07 0.29 -0.06 -0.04 7.69 7.95 1naiA1 ASN 23 H 0.06 0.32 -0.52 -0.55 8.53 7.84 1naiA1 ASN 23 HA -0.01 0.05 0.67 -0.75 4.76 4.72 1naiA1 ASN 23 HB2 0.17 0.08 0.15 -0.04 2.88 3.23 1naiA1 ASN 23 HB3 -0.05 -0.04 0.14 -0.04 2.79 2.80 1naiA1 ASN 23 HD21 0.06 -0.09 -0.03 -0.04 7.03 6.94 1naiA1 ASN 23 HD22 0.11 0.01 -0.01 -0.04 7.74 7.81 1naiA1 GLY 24 H -0.01 0.52 -0.58 -0.55 8.43 7.81 1naiA1 GLY 24 HA2 -0.02 0.07 0.32 -0.51 4.01 3.87 1naiA1 GLY 24 HA3 -0.09 -0.04 0.43 -0.51 4.01 3.80 1naiA1 HIS 25 H 0.05 0.38 -0.12 -0.55 8.41 8.17 1naiA1 HIS 25 HA 0.01 0.22 0.73 -0.75 4.63 4.84 1naiA1 HIS 25 HB2 0.01 -0.14 -0.14 -0.04 3.26 2.95 1naiA1 HIS 25 HB3 0.01 0.15 0.00 -0.04 3.20 3.31 1naiA1 HIS 25 HD2 0.01 -0.04 -0.01 -0.04 6.97 6.89 1naiA1 HIS 25 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.63 1naiA1 ASP 26 H 0.13 0.53 0.23 -0.55 8.40 8.75 1naiA1 ASP 26 HA 0.06 0.07 0.71 -0.75 4.63 4.71 1naiA1 ASP 26 HB2 0.06 -0.03 0.18 -0.04 2.71 2.88 1naiA1 ASP 26 HB3 0.06 -0.05 0.05 -0.04 2.70 2.71 1naiA1 VAL 27 H 0.02 0.23 0.17 -0.55 8.24 8.12 1naiA1 VAL 27 HA -0.01 0.28 1.10 -0.75 4.13 4.75 1naiA1 VAL 27 HB -0.02 -0.04 0.05 -0.04 2.12 2.08 1naiA1 VAL 27 HG13 -0.01 -0.03 -0.25 -0.04 0.97 0.63 1naiA1 VAL 27 HG23 0.04 0.08 -0.32 -0.04 0.95 0.71 1naiA1 ILE 28 H -0.05 0.76 0.34 -0.55 8.25 8.76 1naiA1 ILE 28 HA -0.11 0.20 0.96 -0.75 4.18 4.48 1naiA1 ILE 28 HB -0.16 -0.00 0.05 -0.04 1.89 1.74 1naiA1 ILE 28 HG12 -0.85 0.01 -0.11 -0.04 1.49 0.50 1naiA1 ILE 28 HG13 -0.23 -0.00 -0.15 -0.04 1.21 0.78 1naiA1 ILE 28 HG23 -0.30 -0.03 -0.23 -0.04 0.93 0.32 1naiA1 ILE 28 HD13 -0.03 0.01 -0.26 -0.04 0.88 0.55 1naiA1 ILE 29 H -0.03 0.97 0.33 -0.55 8.25 8.98 1naiA1 ILE 29 HA 0.02 0.18 1.00 -0.75 4.18 4.64 1naiA1 ILE 29 HB 0.23 0.04 0.11 -0.04 1.89 2.23 1naiA1 ILE 29 HG12 0.03 -0.03 -0.11 -0.04 1.49 1.33 1naiA1 ILE 29 HG13 0.01 0.05 -0.26 -0.04 1.21 0.97 1naiA1 ILE 29 HG23 0.20 -0.06 -0.30 -0.04 0.93 0.73 1naiA1 ILE 29 HD13 -0.02 0.01 -0.19 -0.04 0.88 0.65 1naiA1 LEU 30 H 0.02 0.50 0.15 -0.55 8.37 8.50 1naiA1 LEU 30 HA -0.18 0.37 0.88 -0.75 4.35 4.67 1naiA1 LEU 30 HB2 -0.06 0.11 -0.14 -0.04 1.64 1.51 1naiA1 LEU 30 HB3 0.01 -0.09 0.02 -0.04 1.64 1.54 1naiA1 LEU 30 HG -0.01 0.05 -0.21 -0.04 1.64 1.42 1naiA1 LEU 30 HD13 0.03 -0.06 -0.48 -0.04 0.93 0.37 1naiA1 LEU 30 HD23 -0.09 0.01 -0.26 -0.04 0.89 0.51 1naiA1 ASP 31 H -0.18 0.69 0.30 -0.55 8.40 8.66 1naiA1 ASP 31 HA 0.07 0.02 0.89 -0.75 4.63 4.86 1naiA1 ASP 31 HB2 0.20 -0.00 -0.26 -0.04 2.71 2.61 1naiA1 ASP 31 HB3 0.35 0.11 -0.05 -0.04 2.70 3.07 1naiA1 ASN 32 H 0.06 0.03 0.25 -0.55 8.53 8.33 1naiA1 ASN 32 HA 0.04 0.19 0.92 -0.75 4.76 5.17 1naiA1 ASN 32 HB2 0.03 0.04 0.05 -0.04 2.88 2.96 1naiA1 ASN 32 HB3 0.03 0.14 0.08 -0.04 2.79 3.00 1naiA1 ASN 32 HD21 0.02 0.02 0.01 -0.04 7.03 7.05 1naiA1 ASN 32 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 1naiA1 LEU 33 H 0.10 -0.03 -0.16 -0.55 8.37 7.74 1naiA1 LEU 33 HA 0.05 -0.08 0.27 -0.75 4.35 3.84 1naiA1 LEU 33 HB2 0.07 0.14 0.01 -0.04 1.64 1.81 1naiA1 LEU 33 HB3 0.03 0.18 0.24 -0.04 1.64 2.05 1naiA1 LEU 33 HG 0.21 -0.12 -0.31 -0.04 1.64 1.38 1naiA1 LEU 33 HD13 0.20 0.02 -0.08 -0.04 0.93 1.04 1naiA1 LEU 33 HD23 -0.02 -0.04 -0.20 -0.04 0.89 0.59 1naiA1 CYS 34 H 0.04 -0.08 -0.36 -0.55 8.50 7.56 1naiA1 CYS 34 HA 0.03 0.25 0.51 -0.75 4.58 4.62 1naiA1 CYS 34 HB2 0.02 0.05 0.10 -0.04 2.97 3.10 1naiA1 CYS 34 HB3 0.02 0.02 0.04 -0.04 2.97 3.02 1naiA1 ASN 35 H 0.03 -0.12 -0.20 -0.55 8.53 7.69 1naiA1 ASN 35 HA 0.03 0.36 0.88 -0.75 4.76 5.27 1naiA1 ASN 35 HB2 0.03 0.00 -0.09 -0.04 2.88 2.78 1naiA1 ASN 35 HB3 0.03 -0.08 0.08 -0.04 2.79 2.78 1naiA1 ASN 35 HD21 0.04 -0.02 0.08 -0.04 7.03 7.08 1naiA1 ASN 35 HD22 0.04 -0.06 0.09 -0.04 7.74 7.77 1naiA1 SER 36 H 0.02 0.26 -0.14 -0.55 8.46 8.05 1naiA1 SER 36 HA -0.01 0.22 0.58 -0.75 4.49 4.53 1naiA1 SER 36 HB2 -0.11 0.21 0.00 -0.04 3.95 4.01 1naiA1 SER 36 HB3 -0.03 0.02 -0.23 -0.04 3.93 3.64 1naiA1 LYS 37 H -0.16 0.25 0.16 -0.55 8.42 8.12 1naiA1 LYS 37 HA -0.05 0.20 0.97 -0.75 4.32 4.67 1naiA1 LYS 37 HB2 -0.06 0.01 0.05 -0.04 1.87 1.83 1naiA1 LYS 37 HB3 -0.03 0.02 -0.01 -0.04 1.79 1.73 1naiA1 LYS 37 HG2 0.01 0.06 -0.14 -0.04 1.46 1.35 1naiA1 LYS 37 HG3 0.03 -0.08 -0.29 -0.04 1.46 1.08 1naiA1 LYS 37 HD2 0.09 0.11 -0.39 -0.04 1.69 1.46 1naiA1 LYS 37 HD3 0.04 -0.07 -0.18 -0.04 1.68 1.43 1naiA1 LYS 37 HE2 0.08 -0.08 -0.13 -0.04 2.99 2.82 1naiA1 LYS 37 HE3 0.12 0.20 -0.08 -0.04 2.99 3.19 1naiA1 ARG 38 H -0.10 0.23 0.16 -0.55 8.46 8.20 1naiA1 ARG 38 HA -0.36 0.02 0.33 -0.75 4.34 3.57 1naiA1 ARG 38 HB2 -0.08 -0.00 0.17 -0.04 1.90 1.94 1naiA1 ARG 38 HB3 -0.12 0.10 -0.07 -0.04 1.80 1.68 1naiA1 ARG 38 HG2 -0.22 0.05 0.05 -0.04 1.67 1.50 1naiA1 ARG 38 HG3 -0.25 -0.06 0.05 -0.04 1.67 1.37 1naiA1 ARG 38 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.21 1naiA1 ARG 38 HD3 -0.01 0.05 0.01 -0.04 3.22 3.23 1naiA1 SER 39 H -0.10 0.08 -0.40 -0.55 8.46 7.50 1naiA1 SER 39 HA -0.06 0.07 0.43 -0.75 4.49 4.17 1naiA1 SER 39 HB2 0.05 0.00 0.13 -0.04 3.95 4.09 1naiA1 SER 39 HB3 0.01 0.07 0.12 -0.04 3.93 4.08 1naiA1 VAL 40 H -0.34 0.58 -0.16 -0.55 8.24 7.76 1naiA1 VAL 40 HA -0.30 0.13 0.61 -0.75 4.13 3.81 1naiA1 VAL 40 HB -1.14 -0.03 0.17 -0.04 2.12 1.07 1naiA1 VAL 40 HG13 -0.34 0.06 -0.05 -0.04 0.97 0.59 1naiA1 VAL 40 HG23 -0.42 -0.00 0.06 -0.04 0.95 0.55 1naiA1 LEU 41 H -0.26 0.40 -0.19 -0.55 8.37 7.77 1naiA1 LEU 41 HA -0.20 -0.02 0.32 -0.75 4.35 3.69 1naiA1 LEU 41 HB2 -0.21 0.16 0.16 -0.04 1.64 1.71 1naiA1 LEU 41 HB3 -0.19 0.00 -0.00 -0.04 1.64 1.41 1naiA1 LEU 41 HG -0.43 -0.09 0.09 -0.04 1.64 1.16 1naiA1 LEU 41 HD13 -0.84 -0.00 0.05 -0.04 0.93 0.09 1naiA1 LEU 41 HD23 -0.32 -0.01 -0.07 -0.04 0.89 0.44 1naiA1 PRO 42 HA -0.02 0.07 0.49 -0.51 4.44 4.47 1naiA1 PRO 42 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.25 1naiA1 PRO 42 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 1naiA1 PRO 42 HG2 -0.02 0.12 0.07 -0.04 2.03 2.17 1naiA1 PRO 42 HG3 -0.03 -0.01 0.06 -0.04 2.03 2.01 1naiA1 PRO 42 HD2 -0.09 0.41 -0.53 -0.04 3.68 3.42 1naiA1 PRO 42 HD3 -0.12 0.19 0.09 -0.04 3.65 3.77 1naiA1 VAL 43 H -0.06 0.32 -0.36 -0.55 8.24 7.59 1naiA1 VAL 43 HA -0.03 0.03 0.48 -0.75 4.13 3.85 1naiA1 VAL 43 HB -0.06 0.09 0.17 -0.04 2.12 2.28 1naiA1 VAL 43 HG13 -0.05 0.03 -0.07 -0.04 0.97 0.84 1naiA1 VAL 43 HG23 0.05 0.03 0.08 -0.04 0.95 1.08 1naiA1 ILE 44 H -0.12 0.52 -0.06 -0.55 8.25 8.03 1naiA1 ILE 44 HA -0.15 -0.04 0.33 -0.75 4.18 3.57 1naiA1 ILE 44 HB -0.13 0.15 0.15 -0.04 1.89 2.02 1naiA1 ILE 44 HG12 -0.18 -0.02 0.01 -0.04 1.49 1.25 1naiA1 ILE 44 HG13 -0.19 0.07 -0.00 -0.04 1.21 1.05 1naiA1 ILE 44 HG23 -0.09 -0.01 -0.20 -0.04 0.93 0.59 1naiA1 ILE 44 HD13 -0.17 -0.03 -0.07 -0.04 0.88 0.57 1naiA1 GLU 45 H -0.06 0.42 -0.14 -0.55 8.60 8.27 1naiA1 GLU 45 HA -0.02 0.28 0.47 -0.75 4.29 4.27 1naiA1 GLU 45 HB2 0.02 -0.02 0.15 -0.04 2.09 2.21 1naiA1 GLU 45 HB3 0.01 0.05 0.14 -0.04 1.99 2.15 1naiA1 GLU 45 HG2 0.05 -0.04 -0.31 -0.04 2.34 2.00 1naiA1 GLU 45 HG3 0.06 0.23 -0.25 -0.04 2.34 2.34 1naiA1 ARG 46 H -0.02 0.54 -0.13 -0.55 8.46 8.29 1naiA1 ARG 46 HA 0.00 0.01 0.39 -0.75 4.34 3.98 1naiA1 ARG 46 HB2 -0.00 0.02 0.14 -0.04 1.90 2.02 1naiA1 ARG 46 HB3 -0.03 0.03 0.23 -0.04 1.80 1.99 1naiA1 ARG 46 HG2 -0.01 -0.01 -0.22 -0.04 1.67 1.39 1naiA1 ARG 46 HG3 0.00 -0.01 -0.01 -0.04 1.67 1.61 1naiA1 ARG 46 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.14 1naiA1 ARG 46 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1naiA1 LEU 47 H -0.07 0.59 -0.03 -0.55 8.37 8.32 1naiA1 LEU 47 HA -0.04 0.00 0.43 -0.75 4.35 3.99 1naiA1 LEU 47 HB2 -0.20 0.08 0.09 -0.04 1.64 1.57 1naiA1 LEU 47 HB3 -0.26 -0.10 0.01 -0.04 1.64 1.25 1naiA1 LEU 47 HG -0.16 0.16 0.07 -0.04 1.64 1.66 1naiA1 LEU 47 HD13 -0.70 -0.06 -0.09 -0.04 0.93 0.04 1naiA1 LEU 47 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 1naiA1 GLY 48 H -0.05 0.69 -0.16 -0.55 8.43 8.36 1naiA1 GLY 48 HA2 0.00 0.03 0.52 -0.51 4.01 4.06 1naiA1 GLY 48 HA3 -0.01 0.00 0.36 -0.51 4.01 3.85 1naiA1 GLY 49 H -0.00 0.49 -0.25 -0.55 8.43 8.13 1naiA1 GLY 49 HA2 0.01 -0.04 0.30 -0.51 4.01 3.78 1naiA1 GLY 49 HA3 0.02 0.01 0.38 -0.51 4.01 3.91 1naiA1 LYS 50 H 0.02 0.39 -0.03 -0.55 8.42 8.24 1naiA1 LYS 50 HA 0.05 -0.01 0.43 -0.75 4.32 4.03 1naiA1 LYS 50 HB2 0.03 0.26 -0.01 -0.04 1.87 2.10 1naiA1 LYS 50 HB3 0.03 0.01 -0.20 -0.04 1.79 1.58 1naiA1 LYS 50 HG2 0.06 -0.01 0.02 -0.04 1.46 1.49 1naiA1 LYS 50 HG3 0.05 -0.07 0.11 -0.04 1.46 1.51 1naiA1 LYS 50 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1naiA1 LYS 50 HD3 0.03 0.04 -0.04 -0.04 1.68 1.67 1naiA1 LYS 50 HE2 0.04 0.02 -0.05 -0.04 2.99 2.97 1naiA1 LYS 50 HE3 0.05 -0.11 -0.01 -0.04 2.99 2.88 1naiA1 HIS 51 H 0.15 0.15 0.11 -0.55 8.41 8.28 1naiA1 HIS 51 HA 0.00 0.16 0.82 -0.75 4.63 4.86 1naiA1 HIS 51 HB2 0.01 -0.03 0.05 -0.04 3.26 3.25 1naiA1 HIS 51 HB3 0.02 -0.01 0.14 -0.04 3.20 3.31 1naiA1 HIS 51 HD2 0.03 -0.04 -0.26 -0.04 6.97 6.65 1naiA1 HIS 51 HE1 0.02 -0.08 -0.01 -0.04 7.75 7.63 1naiA1 PRO 52 HA -0.12 0.25 0.90 -0.51 4.44 4.97 1naiA1 PRO 52 HB2 -0.10 -0.01 -0.15 -0.04 2.28 1.98 1naiA1 PRO 52 HB3 -0.08 0.02 -0.05 -0.04 2.02 1.87 1naiA1 PRO 52 HG2 -0.18 -0.07 0.01 -0.04 2.03 1.74 1naiA1 PRO 52 HG3 -0.11 0.01 -0.07 -0.04 2.03 1.82 1naiA1 PRO 52 HD2 -0.30 -0.00 0.24 -0.04 3.68 3.58 1naiA1 PRO 52 HD3 -0.10 0.41 0.25 -0.04 3.65 4.17 1naiA1 THR 53 H -0.09 0.54 0.36 -0.55 8.28 8.55 1naiA1 THR 53 HA -0.04 0.07 0.64 -0.75 4.39 4.30 1naiA1 THR 53 HB -0.11 -0.04 0.17 -0.04 4.32 4.31 1naiA1 THR 53 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.03 1naiA1 PHE 54 H 0.13 0.19 0.20 -0.55 8.34 8.31 1naiA1 PHE 54 HA -0.07 0.21 1.10 -0.75 4.62 5.11 1naiA1 PHE 54 HB2 -0.07 0.05 -0.05 -0.04 3.15 3.04 1naiA1 PHE 54 HB3 -0.03 -0.00 0.12 -0.04 3.06 3.11 1naiA1 PHE 54 HD2 -0.03 0.02 -0.13 -0.04 7.28 7.11 1naiA1 PHE 54 HE2 -0.02 -0.10 -0.14 -0.04 7.38 7.07 1naiA1 PHE 54 HZ -0.02 -0.06 -0.13 -0.04 7.32 7.07 1naiA1 VAL 55 H -0.59 0.76 0.30 -0.55 8.24 8.16 1naiA1 VAL 55 HA -0.35 0.18 1.02 -0.75 4.13 4.23 1naiA1 VAL 55 HB -0.23 -0.04 0.08 -0.04 2.12 1.89 1naiA1 VAL 55 HG13 -0.12 -0.00 -0.20 -0.04 0.97 0.60 1naiA1 VAL 55 HG23 -0.09 0.01 -0.23 -0.04 0.95 0.61 1naiA1 GLU 56 H -0.35 0.19 0.13 -0.55 8.60 8.03 1naiA1 GLU 56 HA -0.33 0.24 0.82 -0.75 4.29 4.26 1naiA1 GLU 56 HB2 0.15 -0.02 0.07 -0.04 2.09 2.26 1naiA1 GLU 56 HB3 -0.01 0.01 0.16 -0.04 1.99 2.10 1naiA1 GLU 56 HG2 0.02 -0.02 -0.15 -0.04 2.34 2.15 1naiA1 GLU 56 HG3 0.09 -0.01 0.04 -0.04 2.34 2.42 1naiA1 GLY 57 H -0.07 0.53 0.20 -0.55 8.43 8.54 1naiA1 GLY 57 HA2 -0.02 0.05 0.30 -0.51 4.01 3.83 1naiA1 GLY 57 HA3 -0.05 0.12 0.34 -0.51 4.01 3.91 1naiA1 ASP 58 H -0.00 0.24 0.11 -0.55 8.40 8.20 1naiA1 ASP 58 HA 0.03 0.10 0.92 -0.75 4.63 4.92 1naiA1 ASP 58 HB2 0.02 0.08 -0.05 -0.04 2.71 2.72 1naiA1 ASP 58 HB3 0.01 0.00 0.05 -0.04 2.70 2.73 1naiA1 ILE 59 H 0.05 0.14 0.11 -0.55 8.25 8.01 1naiA1 ILE 59 HA 0.03 0.13 0.31 -0.75 4.18 3.91 1naiA1 ILE 59 HB 0.05 0.21 0.05 -0.04 1.89 2.15 1naiA1 ILE 59 HG12 0.10 -0.17 0.08 -0.04 1.49 1.45 1naiA1 ILE 59 HG13 0.08 0.01 -0.06 -0.04 1.21 1.19 1naiA1 ILE 59 HG23 0.15 -0.01 0.01 -0.04 0.93 1.05 1naiA1 ILE 59 HD13 0.26 0.06 -0.15 -0.04 0.88 1.00 1naiA1 ARG 60 H 0.03 -0.03 -0.31 -0.55 8.46 7.60 1naiA1 ARG 60 HA 0.02 0.19 0.39 -0.75 4.34 4.18 1naiA1 ARG 60 HB2 0.02 -0.04 -0.04 -0.04 1.90 1.80 1naiA1 ARG 60 HB3 0.01 0.04 0.04 -0.04 1.80 1.85 1naiA1 ARG 60 HG2 0.03 0.09 -0.14 -0.04 1.67 1.61 1naiA1 ARG 60 HG3 0.04 -0.09 -0.02 -0.04 1.67 1.56 1naiA1 ARG 60 HD2 0.02 0.02 -0.10 -0.04 3.22 3.13 1naiA1 ARG 60 HD3 0.03 -0.00 -0.29 -0.04 3.22 2.91 1naiA1 ASN 61 H 0.01 0.43 -0.55 -0.55 8.53 7.88 1naiA1 ASN 61 HA 0.01 0.10 0.67 -0.75 4.76 4.79 1naiA1 ASN 61 HB2 0.01 -0.02 0.07 -0.04 2.88 2.90 1naiA1 ASN 61 HB3 0.01 0.15 0.23 -0.04 2.79 3.13 1naiA1 ASN 61 HD21 0.00 0.06 0.02 -0.04 7.03 7.08 1naiA1 ASN 61 HD22 0.00 0.01 0.05 -0.04 7.74 7.76 1naiA1 GLU 62 H 0.00 0.33 0.10 -0.55 8.60 8.49 1naiA1 GLU 62 HA -0.00 0.16 0.24 -0.75 4.29 3.93 1naiA1 GLU 62 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 1naiA1 GLU 62 HB3 -0.00 -0.04 0.09 -0.04 1.99 2.00 1naiA1 GLU 62 HG2 -0.00 -0.03 -0.17 -0.04 2.34 2.10 1naiA1 GLU 62 HG3 -0.01 0.15 0.12 -0.04 2.34 2.55 1naiA1 ALA 63 H 0.01 0.08 -0.16 -0.55 8.40 7.77 1naiA1 ALA 63 HA 0.02 0.14 0.37 -0.75 4.34 4.11 1naiA1 ALA 63 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1naiA1 LEU 64 H 0.01 0.11 -0.19 -0.55 8.37 7.75 1naiA1 LEU 64 HA 0.02 0.07 0.41 -0.75 4.35 4.09 1naiA1 LEU 64 HB2 0.00 -0.03 0.09 -0.04 1.64 1.66 1naiA1 LEU 64 HB3 0.00 0.14 0.11 -0.04 1.64 1.85 1naiA1 LEU 64 HG -0.00 0.01 -0.25 -0.04 1.64 1.36 1naiA1 LEU 64 HD13 0.00 0.01 0.02 -0.04 0.93 0.91 1naiA1 LEU 64 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.81 1naiA1 MET 65 H 0.01 0.40 -0.27 -0.55 8.47 8.06 1naiA1 MET 65 HA 0.01 -0.01 0.27 -0.75 4.52 4.03 1naiA1 MET 65 HB2 -0.00 0.13 0.09 -0.04 2.15 2.33 1naiA1 MET 65 HB3 0.00 -0.00 -0.02 -0.04 2.03 1.97 1naiA1 MET 65 HG2 0.00 0.21 -0.11 -0.04 2.63 2.69 1naiA1 MET 65 HG3 0.00 0.06 -0.10 -0.04 2.56 2.48 1naiA1 MET 65 HE3 -0.00 0.00 -0.32 -0.04 2.10 1.75 1naiA1 THR 66 H 0.01 0.54 -0.15 -0.55 8.28 8.13 1naiA1 THR 66 HA -0.05 0.07 0.34 -0.75 4.39 3.99 1naiA1 THR 66 HB 0.04 0.11 0.14 -0.04 4.32 4.57 1naiA1 THR 66 HG23 0.08 0.01 -0.11 -0.04 1.22 1.16 1naiA1 GLU 67 H 0.04 0.37 -0.26 -0.55 8.60 8.21 1naiA1 GLU 67 HA 0.12 0.05 0.39 -0.75 4.29 4.09 1naiA1 GLU 67 HB2 0.04 0.07 0.15 -0.04 2.09 2.30 1naiA1 GLU 67 HB3 0.04 0.06 0.16 -0.04 1.99 2.21 1naiA1 GLU 67 HG2 0.04 -0.00 -0.13 -0.04 2.34 2.20 1naiA1 GLU 67 HG3 0.03 0.00 0.02 -0.04 2.34 2.35 1naiA1 ILE 68 H 0.05 0.63 -0.08 -0.55 8.25 8.29 1naiA1 ILE 68 HA 0.17 -0.01 0.31 -0.75 4.18 3.89 1naiA1 ILE 68 HB 0.03 0.16 0.12 -0.04 1.89 2.16 1naiA1 ILE 68 HG12 0.06 -0.03 -0.04 -0.04 1.49 1.43 1naiA1 ILE 68 HG13 0.03 0.10 0.04 -0.04 1.21 1.33 1naiA1 ILE 68 HG23 0.02 -0.02 -0.29 -0.04 0.93 0.60 1naiA1 ILE 68 HD13 -0.03 -0.04 -0.17 -0.04 0.88 0.60 1naiA1 LEU 69 H 0.02 0.54 -0.26 -0.55 8.37 8.12 1naiA1 LEU 69 HA 0.02 -0.04 0.25 -0.75 4.35 3.82 1naiA1 LEU 69 HB2 -0.15 0.11 0.06 -0.04 1.64 1.61 1naiA1 LEU 69 HB3 -0.12 0.05 -0.09 -0.04 1.64 1.44 1naiA1 LEU 69 HG -0.02 0.19 -0.02 -0.04 1.64 1.75 1naiA1 LEU 69 HD13 -0.05 -0.01 -0.28 -0.04 0.93 0.54 1naiA1 LEU 69 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.72 1naiA1 HIS 70 H 0.05 0.46 -0.23 -0.55 8.41 8.15 1naiA1 HIS 70 HA 0.00 0.11 0.55 -0.75 4.63 4.54 1naiA1 HIS 70 HB2 0.00 0.13 0.26 -0.04 3.26 3.62 1naiA1 HIS 70 HB3 -0.01 -0.06 -0.02 -0.04 3.20 3.06 1naiA1 HIS 70 HD2 -0.00 0.02 0.07 -0.04 6.97 7.01 1naiA1 HIS 70 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 1naiA1 ASP 71 H 0.10 0.86 0.09 -0.55 8.40 8.91 1naiA1 ASP 71 HA -0.05 -0.02 0.31 -0.75 4.63 4.12 1naiA1 ASP 71 HB2 -0.07 0.01 0.06 -0.04 2.71 2.67 1naiA1 ASP 71 HB3 -0.33 -0.06 -0.03 -0.04 2.70 2.24 1naiA1 HIS 72 H 0.14 0.49 -0.40 -0.55 8.41 8.09 1naiA1 HIS 72 HA 0.02 0.26 1.07 -0.75 4.63 5.23 1naiA1 HIS 72 HB2 0.01 -0.01 -0.07 -0.04 3.26 3.16 1naiA1 HIS 72 HB3 0.02 -0.03 0.06 -0.04 3.20 3.21 1naiA1 HIS 72 HD2 0.01 0.24 0.02 -0.04 6.97 7.20 1naiA1 HIS 72 HE1 0.02 -0.04 -0.09 -0.04 7.75 7.60 1naiA1 ALA 73 H 0.06 0.43 -0.35 -0.55 8.40 7.99 1naiA1 ALA 73 HA 0.04 0.06 0.36 -0.75 4.34 4.05 1naiA1 ALA 73 HB3 0.04 0.04 -0.10 -0.04 1.41 1.34 1naiA1 ILE 74 H 0.04 0.35 -0.12 -0.55 8.25 7.97 1naiA1 ILE 74 HA 0.02 0.04 0.40 -0.75 4.18 3.88 1naiA1 ILE 74 HB -0.02 -0.00 0.04 -0.04 1.89 1.87 1naiA1 ILE 74 HG12 0.07 0.10 -0.08 -0.04 1.49 1.53 1naiA1 ILE 74 HG13 0.01 -0.14 -0.14 -0.04 1.21 0.90 1naiA1 ILE 74 HG23 -0.02 -0.04 -0.14 -0.04 0.93 0.69 1naiA1 ILE 74 HD13 0.02 0.02 -0.32 -0.04 0.88 0.56 1naiA1 ASP 75 H -0.01 0.58 0.45 -0.55 8.40 8.87 1naiA1 ASP 75 HA -0.05 0.19 0.92 -0.75 4.63 4.94 1naiA1 ASP 75 HB2 -0.02 0.05 0.19 -0.04 2.71 2.89 1naiA1 ASP 75 HB3 -0.03 -0.03 0.05 -0.04 2.70 2.65 1naiA1 THR 76 H -0.04 0.38 0.37 -0.55 8.28 8.45 1naiA1 THR 76 HA -0.06 0.26 0.72 -0.75 4.39 4.56 1naiA1 THR 76 HB -0.06 0.10 -0.13 -0.04 4.32 4.19 1naiA1 THR 76 HG23 -0.08 -0.01 -0.17 -0.04 1.22 0.92 1naiA1 VAL 77 H -0.02 0.49 0.25 -0.55 8.24 8.41 1naiA1 VAL 77 HA -0.03 0.26 1.18 -0.75 4.13 4.78 1naiA1 VAL 77 HB 0.22 0.02 0.17 -0.04 2.12 2.48 1naiA1 VAL 77 HG13 0.06 -0.03 -0.23 -0.04 0.97 0.73 1naiA1 VAL 77 HG23 0.06 0.01 -0.15 -0.04 0.95 0.82 1naiA1 ILE 78 H -0.08 0.63 0.31 -0.55 8.25 8.57 1naiA1 ILE 78 HA -0.29 0.21 0.94 -0.75 4.18 4.28 1naiA1 ILE 78 HB -0.07 -0.05 0.12 -0.04 1.89 1.85 1naiA1 ILE 78 HG12 -0.12 0.04 -0.11 -0.04 1.49 1.26 1naiA1 ILE 78 HG13 -0.09 -0.02 -0.22 -0.04 1.21 0.84 1naiA1 ILE 78 HG23 -0.46 -0.02 -0.16 -0.04 0.93 0.25 1naiA1 ILE 78 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.67 1naiA1 HIS 79 H -0.36 0.79 0.33 -0.55 8.41 8.62 1naiA1 HIS 79 HA -0.08 -0.03 1.10 -0.75 4.63 4.86 1naiA1 HIS 79 HB2 -0.14 0.04 -0.09 -0.04 3.26 3.03 1naiA1 HIS 79 HB3 -0.25 0.08 0.21 -0.04 3.20 3.18 1naiA1 HIS 79 HD2 0.52 -0.00 0.00 -0.04 6.97 7.45 1naiA1 HIS 79 HE1 0.14 -0.06 -0.07 -0.04 7.75 7.72 1naiA1 PHE 80 H 0.08 0.47 0.19 -0.55 8.34 8.52 1naiA1 PHE 80 HA -0.13 0.23 0.86 -0.75 4.62 4.83 1naiA1 PHE 80 HB2 -0.03 0.14 -0.02 -0.04 3.15 3.20 1naiA1 PHE 80 HB3 -0.04 -0.13 0.01 -0.04 3.06 2.85 1naiA1 PHE 80 HD2 -0.06 0.09 -0.14 -0.04 7.28 7.13 1naiA1 PHE 80 HE2 -0.38 0.04 -0.17 -0.04 7.38 6.82 1naiA1 PHE 80 HZ -0.54 0.05 -0.19 -0.04 7.32 6.61 1naiA1 ALA 81 H 0.10 0.02 -0.22 -0.55 8.40 7.75 1naiA1 ALA 81 HA 0.09 -0.06 0.41 -0.75 4.34 4.03 1naiA1 ALA 81 HB3 0.19 -0.03 0.04 -0.04 1.41 1.58 1naiA1 GLY 82 H 0.06 0.17 0.27 -0.55 8.43 8.38 1naiA1 GLY 82 HA2 0.04 0.00 0.21 -0.51 4.01 3.76 1naiA1 GLY 82 HA3 0.07 0.23 0.45 -0.51 4.01 4.24 1naiA1 LEU 83 H -0.06 0.19 0.13 -0.55 8.37 8.08 1naiA1 LEU 83 HA -0.07 0.15 0.87 -0.75 4.35 4.54 1naiA1 LEU 83 HB2 -1.21 0.01 0.05 -0.04 1.64 0.45 1naiA1 LEU 83 HB3 -0.66 -0.06 0.06 -0.04 1.64 0.95 1naiA1 LEU 83 HG -0.25 -0.04 -0.05 -0.04 1.64 1.26 1naiA1 LEU 83 HD13 -0.41 0.01 -0.11 -0.04 0.93 0.38 1naiA1 LEU 83 HD23 -0.09 0.04 -0.15 -0.04 0.89 0.65 1naiA1 LYS 84 H 0.08 0.09 0.14 -0.55 8.42 8.18 1naiA1 LYS 84 HA -0.10 0.21 0.74 -0.75 4.32 4.42 1naiA1 LYS 84 HB2 -0.20 -0.03 0.17 -0.04 1.87 1.77 1naiA1 LYS 84 HB3 0.10 0.17 -0.12 -0.04 1.79 1.90 1naiA1 LYS 84 HG2 0.09 0.10 -0.11 -0.04 1.46 1.50 1naiA1 LYS 84 HG3 0.05 -0.06 -0.02 -0.04 1.46 1.38 1naiA1 LYS 84 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 1naiA1 LYS 84 HD3 0.07 0.03 0.01 -0.04 1.68 1.75 1naiA1 LYS 84 HE2 0.05 0.04 0.02 -0.04 2.99 3.06 1naiA1 LYS 84 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1naiA1 ALA 85 H 0.31 0.11 0.05 -0.55 8.40 8.33 1naiA1 ALA 85 HA -0.06 0.16 0.79 -0.75 4.34 4.48 1naiA1 ALA 85 HB3 0.08 0.04 0.14 -0.04 1.41 1.63 1naiA1 VAL 86 H -0.15 0.30 0.19 -0.55 8.24 8.03 1naiA1 VAL 86 HA -0.13 -0.01 0.32 -0.75 4.13 3.55 1naiA1 VAL 86 HB -0.06 0.02 0.16 -0.04 2.12 2.20 1naiA1 VAL 86 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.82 1naiA1 VAL 86 HG23 -0.09 0.03 0.06 -0.04 0.95 0.91 1naiA1 GLY 87 H -0.07 0.13 -0.05 -0.55 8.43 7.90 1naiA1 GLY 87 HA2 -0.06 0.13 0.47 -0.51 4.01 4.04 1naiA1 GLY 87 HA3 -0.05 0.12 0.32 -0.51 4.01 3.88 1naiA1 GLU 88 H -0.07 0.04 -0.28 -0.55 8.60 7.74 1naiA1 GLU 88 HA -0.03 0.11 0.40 -0.75 4.29 4.02 1naiA1 GLU 88 HB2 0.04 0.01 0.10 -0.04 2.09 2.20 1naiA1 GLU 88 HB3 0.03 0.05 0.10 -0.04 1.99 2.13 1naiA1 GLU 88 HG2 0.27 -0.01 -0.16 -0.04 2.34 2.39 1naiA1 GLU 88 HG3 0.08 0.04 0.06 -0.04 2.34 2.48 1naiA1 SER 89 H -0.45 0.47 -0.28 -0.55 8.46 7.65 1naiA1 SER 89 HA -1.02 0.04 0.25 -0.75 4.49 3.00 1naiA1 SER 89 HB2 -0.67 -0.05 -0.04 -0.04 3.95 3.14 1naiA1 SER 89 HB3 -0.90 0.08 -0.02 -0.04 3.93 3.06 1naiA1 VAL 90 H -0.15 0.37 -0.25 -0.55 8.24 7.66 1naiA1 VAL 90 HA -0.05 0.03 0.52 -0.75 4.13 3.88 1naiA1 VAL 90 HB -0.05 0.17 0.18 -0.04 2.12 2.38 1naiA1 VAL 90 HG13 -0.02 0.00 -0.03 -0.04 0.97 0.88 1naiA1 VAL 90 HG23 -0.05 0.02 0.10 -0.04 0.95 0.98 1naiA1 GLN 91 H -0.06 0.24 -0.18 -0.55 8.47 7.92 1naiA1 GLN 91 HA -0.00 0.11 0.66 -0.75 4.36 4.38 1naiA1 GLN 91 HB2 -0.00 0.02 0.11 -0.04 2.15 2.24 1naiA1 GLN 91 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 1naiA1 GLN 91 HG2 -0.02 0.15 0.07 -0.04 2.40 2.55 1naiA1 GLN 91 HG3 0.00 -0.04 0.01 -0.04 2.39 2.32 1naiA1 GLN 91 HE21 0.01 0.00 0.03 -0.04 6.97 6.97 1naiA1 GLN 91 HE22 0.01 -0.01 0.07 -0.04 7.69 7.72 1naiA1 LYS 92 H -0.03 0.55 -0.13 -0.55 8.42 8.25 1naiA1 LYS 92 HA 0.06 0.20 0.89 -0.75 4.32 4.73 1naiA1 LYS 92 HB2 0.18 -0.05 0.14 -0.04 1.87 2.10 1naiA1 LYS 92 HB3 0.11 -0.11 0.14 -0.04 1.79 1.89 1naiA1 LYS 92 HG2 0.06 0.11 -0.13 -0.04 1.46 1.46 1naiA1 LYS 92 HG3 0.05 -0.05 -0.37 -0.04 1.46 1.05 1naiA1 LYS 92 HD2 0.12 -0.07 -0.01 -0.04 1.69 1.69 1naiA1 LYS 92 HD3 0.08 -0.01 0.00 -0.04 1.68 1.70 1naiA1 LYS 92 HE2 0.05 0.05 -0.02 -0.04 2.99 3.02 1naiA1 LYS 92 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 1naiA1 PRO 93 HA -0.01 0.07 0.45 -0.51 4.44 4.44 1naiA1 PRO 93 HB2 0.25 -0.01 -0.02 -0.04 2.28 2.46 1naiA1 PRO 93 HB3 0.11 0.08 0.14 -0.04 2.02 2.30 1naiA1 PRO 93 HG2 0.09 -0.05 0.07 -0.04 2.03 2.11 1naiA1 PRO 93 HG3 0.07 0.14 0.05 -0.04 2.03 2.25 1naiA1 PRO 93 HD2 0.06 0.14 -0.04 -0.04 3.68 3.80 1naiA1 PRO 93 HD3 0.03 0.31 -0.48 -0.04 3.65 3.46 1naiA1 LEU 94 H 0.13 0.23 -0.11 -0.55 8.37 8.07 1naiA1 LEU 94 HA 0.24 0.07 0.41 -0.75 4.35 4.32 1naiA1 LEU 94 HB2 0.09 0.01 0.07 -0.04 1.64 1.77 1naiA1 LEU 94 HB3 0.09 0.03 0.00 -0.04 1.64 1.72 1naiA1 LEU 94 HG 0.09 0.03 0.06 -0.04 1.64 1.77 1naiA1 LEU 94 HD13 0.05 0.02 0.01 -0.04 0.93 0.97 1naiA1 LEU 94 HD23 0.11 0.00 -0.01 -0.04 0.89 0.95 1naiA1 GLU 95 H 0.13 0.23 -0.25 -0.55 8.60 8.17 1naiA1 GLU 95 HA 0.06 0.04 0.38 -0.75 4.29 4.02 1naiA1 GLU 95 HB2 0.15 0.18 0.12 -0.04 2.09 2.50 1naiA1 GLU 95 HB3 0.01 -0.04 -0.07 -0.04 1.99 1.85 1naiA1 GLU 95 HG2 0.03 -0.02 0.05 -0.04 2.34 2.35 1naiA1 GLU 95 HG3 0.06 -0.02 0.03 -0.04 2.34 2.37 1naiA1 TYR 96 H 0.28 0.39 -0.23 -0.55 8.29 8.17 1naiA1 TYR 96 HA 0.00 -0.03 0.54 -0.75 4.56 4.33 1naiA1 TYR 96 HB2 -0.17 0.18 0.13 -0.04 3.06 3.15 1naiA1 TYR 96 HB3 -0.19 0.01 -0.09 -0.04 2.98 2.66 1naiA1 TYR 96 HD2 0.08 0.18 -0.08 -0.04 7.15 7.28 1naiA1 TYR 96 HE2 0.04 -0.02 -0.35 -0.04 6.85 6.47 1naiA1 TYR 97 H 0.07 0.64 0.04 -0.55 8.29 8.49 1naiA1 TYR 97 HA 0.07 0.00 0.51 -0.75 4.56 4.39 1naiA1 TYR 97 HB2 0.05 0.08 0.15 -0.04 3.06 3.30 1naiA1 TYR 97 HB3 0.03 -0.03 0.08 -0.04 2.98 3.02 1naiA1 TYR 97 HD2 0.04 -0.03 -0.05 -0.04 7.15 7.07 1naiA1 TYR 97 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.74 1naiA1 ASP 98 H 0.13 0.71 -0.13 -0.55 8.40 8.56 1naiA1 ASP 98 HA 0.08 -0.00 0.42 -0.75 4.63 4.37 1naiA1 ASP 98 HB2 0.07 0.09 0.10 -0.04 2.71 2.93 1naiA1 ASP 98 HB3 0.04 0.02 0.13 -0.04 2.70 2.85 1naiA1 ASN 99 H 0.01 0.58 -0.02 -0.55 8.53 8.55 1naiA1 ASN 99 HA 0.03 0.00 0.46 -0.75 4.76 4.49 1naiA1 ASN 99 HB2 -0.10 0.19 0.25 -0.04 2.88 3.17 1naiA1 ASN 99 HB3 -0.03 -0.11 0.00 -0.04 2.79 2.60 1naiA1 ASN 99 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.95 1naiA1 ASN 99 HD22 -0.06 0.52 0.18 -0.04 7.74 8.34 1naiA1 ASN 100 H 0.04 0.55 -0.14 -0.55 8.53 8.43 1naiA1 ASN 100 HA 0.13 0.16 0.71 -0.75 4.76 5.01 1naiA1 ASN 100 HB2 0.07 0.06 0.12 -0.04 2.88 3.09 1naiA1 ASN 100 HB3 0.11 0.04 -0.04 -0.04 2.79 2.86 1naiA1 ASN 100 HD21 0.29 0.25 0.12 -0.04 7.03 7.65 1naiA1 ASN 100 HD22 0.09 -0.02 0.02 -0.04 7.74 7.79 1naiA1 VAL 101 H 0.11 0.34 0.14 -0.55 8.24 8.28 1naiA1 VAL 101 HA 0.03 0.11 0.65 -0.75 4.13 4.17 1naiA1 VAL 101 HB 0.14 0.06 0.25 -0.04 2.12 2.53 1naiA1 VAL 101 HG13 0.00 0.00 -0.07 -0.04 0.97 0.86 1naiA1 VAL 101 HG23 0.19 0.01 0.09 -0.04 0.95 1.20 1naiA1 ASN 102 H 0.06 0.42 0.19 -0.55 8.53 8.66 1naiA1 ASN 102 HA -0.00 0.03 0.35 -0.75 4.76 4.38 1naiA1 ASN 102 HB2 0.03 -0.04 0.15 -0.04 2.88 2.97 1naiA1 ASN 102 HB3 0.03 0.25 0.21 -0.04 2.79 3.25 1naiA1 ASN 102 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 1naiA1 ASN 102 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.65 1naiA1 GLY 103 H 0.05 0.48 -0.41 -0.55 8.43 8.00 1naiA1 GLY 103 HA2 0.04 -0.14 0.19 -0.51 4.01 3.59 1naiA1 GLY 103 HA3 0.08 0.40 0.24 -0.51 4.01 4.23 1naiA1 THR 104 H 0.06 0.48 -0.37 -0.55 8.28 7.91 1naiA1 THR 104 HA -0.11 0.00 0.49 -0.75 4.39 4.02 1naiA1 THR 104 HB -0.06 0.11 0.15 -0.04 4.32 4.48 1naiA1 THR 104 HG23 -0.20 -0.03 -0.05 -0.04 1.22 0.90 1naiA1 LEU 105 H -0.05 0.51 -0.16 -0.55 8.37 8.12 1naiA1 LEU 105 HA -0.14 0.03 0.42 -0.75 4.35 3.90 1naiA1 LEU 105 HB2 -0.08 0.03 0.08 -0.04 1.64 1.63 1naiA1 LEU 105 HB3 -0.05 0.10 0.18 -0.04 1.64 1.84 1naiA1 LEU 105 HG -0.07 -0.02 -0.20 -0.04 1.64 1.31 1naiA1 LEU 105 HD13 -0.11 -0.00 -0.01 -0.04 0.93 0.76 1naiA1 LEU 105 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 1naiA1 ARG 106 H -0.04 0.69 -0.10 -0.55 8.46 8.46 1naiA1 ARG 106 HA -0.04 -0.01 0.44 -0.75 4.34 3.98 1naiA1 ARG 106 HB2 -0.01 0.20 0.07 -0.04 1.90 2.11 1naiA1 ARG 106 HB3 -0.01 -0.14 -0.03 -0.04 1.80 1.58 1naiA1 ARG 106 HG2 -0.01 0.12 0.06 -0.04 1.67 1.80 1naiA1 ARG 106 HG3 0.00 -0.11 0.03 -0.04 1.67 1.55 1naiA1 ARG 106 HD2 -0.01 -0.05 0.05 -0.04 3.22 3.17 1naiA1 ARG 106 HD3 -0.00 0.00 0.13 -0.04 3.22 3.30 1naiA1 LEU 107 H -0.06 0.37 -0.31 -0.55 8.37 7.82 1naiA1 LEU 107 HA -0.03 -0.02 0.43 -0.75 4.35 3.98 1naiA1 LEU 107 HB2 -0.08 0.01 0.13 -0.04 1.64 1.65 1naiA1 LEU 107 HB3 -0.17 0.15 0.19 -0.04 1.64 1.77 1naiA1 LEU 107 HG 0.03 0.05 -0.23 -0.04 1.64 1.45 1naiA1 LEU 107 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 1naiA1 LEU 107 HD23 -0.28 -0.02 -0.04 -0.04 0.89 0.50 1naiA1 ILE 108 H -0.16 0.77 0.01 -0.55 8.25 8.31 1naiA1 ILE 108 HA -0.04 0.06 0.44 -0.75 4.18 3.89 1naiA1 ILE 108 HB -0.32 0.01 0.02 -0.04 1.89 1.56 1naiA1 ILE 108 HG12 -0.22 0.22 0.22 -0.04 1.49 1.67 1naiA1 ILE 108 HG13 -0.22 0.03 -0.09 -0.04 1.21 0.88 1naiA1 ILE 108 HG23 -0.62 0.01 -0.02 -0.04 0.93 0.25 1naiA1 ILE 108 HD13 -0.35 -0.03 -0.11 -0.04 0.88 0.35 1naiA1 SER 109 H -0.08 0.45 -0.41 -0.55 8.46 7.87 1naiA1 SER 109 HA -0.05 0.05 0.45 -0.75 4.49 4.19 1naiA1 SER 109 HB2 -0.04 0.09 0.18 -0.04 3.95 4.14 1naiA1 SER 109 HB3 -0.03 -0.08 0.01 -0.04 3.93 3.79 1naiA1 ALA 110 H -0.02 0.48 -0.14 -0.55 8.40 8.17 1naiA1 ALA 110 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 1naiA1 ALA 110 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1naiA1 MET 111 H 0.03 0.43 -0.24 -0.55 8.47 8.14 1naiA1 MET 111 HA -0.03 -0.01 0.28 -0.75 4.52 4.01 1naiA1 MET 111 HB2 0.27 0.10 0.12 -0.04 2.15 2.60 1naiA1 MET 111 HB3 -0.03 0.26 -0.00 -0.04 2.03 2.21 1naiA1 MET 111 HG2 -0.01 -0.03 -0.06 -0.04 2.63 2.49 1naiA1 MET 111 HG3 0.04 0.05 -0.00 -0.04 2.56 2.61 1naiA1 MET 111 HE3 -0.22 0.05 -0.26 -0.04 2.10 1.63 1naiA1 ARG 112 H 0.13 0.40 -0.40 -0.55 8.46 8.03 1naiA1 ARG 112 HA 0.25 0.06 0.39 -0.75 4.34 4.29 1naiA1 ARG 112 HB2 0.04 0.23 0.24 -0.04 1.90 2.37 1naiA1 ARG 112 HB3 0.06 -0.08 -0.01 -0.04 1.80 1.73 1naiA1 ARG 112 HG2 0.21 0.10 0.06 -0.04 1.67 1.99 1naiA1 ARG 112 HG3 -0.06 -0.09 0.01 -0.04 1.67 1.49 1naiA1 ARG 112 HD2 0.31 0.02 0.03 -0.04 3.22 3.54 1naiA1 ARG 112 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.14 1naiA1 ALA 113 H 0.02 0.38 -0.13 -0.55 8.40 8.13 1naiA1 ALA 113 HA 0.03 0.03 0.46 -0.75 4.34 4.11 1naiA1 ALA 113 HB3 0.02 -0.02 0.09 -0.04 1.41 1.47 1naiA1 ALA 114 H -0.07 0.38 -0.37 -0.55 8.40 7.80 1naiA1 ALA 114 HA -0.30 0.10 0.72 -0.75 4.34 4.10 1naiA1 ALA 114 HB3 -0.40 -0.04 -0.00 -0.04 1.41 0.93 1naiA1 ASN 115 H -0.02 0.29 -0.37 -0.55 8.53 7.89 1naiA1 ASN 115 HA -0.02 0.04 0.26 -0.75 4.76 4.29 1naiA1 ASN 115 HB2 -0.00 0.08 -0.08 -0.04 2.88 2.84 1naiA1 ASN 115 HB3 -0.02 -0.07 0.13 -0.04 2.79 2.79 1naiA1 ASN 115 HD21 0.05 -0.03 -0.08 -0.04 7.03 6.94 1naiA1 ASN 115 HD22 0.07 0.00 -0.24 -0.04 7.74 7.53 1naiA1 VAL 116 H -0.12 0.48 -0.07 -0.55 8.24 7.97 1naiA1 VAL 116 HA -0.19 0.19 0.77 -0.75 4.13 4.15 1naiA1 VAL 116 HB -0.16 -0.15 0.03 -0.04 2.12 1.80 1naiA1 VAL 116 HG13 -0.13 0.00 -0.21 -0.04 0.97 0.58 1naiA1 VAL 116 HG23 -0.11 0.02 -0.22 -0.04 0.95 0.60 1naiA1 LYS 117 H -0.36 0.24 0.10 -0.55 8.42 7.85 1naiA1 LYS 117 HA -2.01 0.19 0.87 -0.75 4.32 2.61 1naiA1 LYS 117 HB2 -0.87 -0.05 0.02 -0.04 1.87 0.92 1naiA1 LYS 117 HB3 -0.51 0.02 -0.23 -0.04 1.79 1.02 1naiA1 LYS 117 HG2 -0.27 0.01 -0.08 -0.04 1.46 1.08 1naiA1 LYS 117 HG3 -0.21 0.11 -0.02 -0.04 1.46 1.30 1naiA1 LYS 117 HD2 -0.12 -0.05 -0.07 -0.04 1.69 1.41 1naiA1 LYS 117 HD3 -0.15 0.07 -0.00 -0.04 1.68 1.56 1naiA1 LYS 117 HE2 -0.04 0.02 0.02 -0.04 2.99 2.94 1naiA1 LYS 117 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.89 1naiA1 ASN 118 H -0.33 0.19 0.04 -0.55 8.53 7.88 1naiA1 ASN 118 HA -0.07 0.27 1.16 -0.75 4.76 5.38 1naiA1 ASN 118 HB2 -0.09 0.23 0.41 -0.04 2.88 3.38 1naiA1 ASN 118 HB3 -0.03 -0.02 0.11 -0.04 2.79 2.80 1naiA1 ASN 118 HD21 -0.06 -0.00 0.05 -0.04 7.03 6.98 1naiA1 ASN 118 HD22 -0.07 0.31 0.13 -0.04 7.74 8.06 1naiA1 PHE 119 H 0.20 0.89 0.39 -0.55 8.34 9.27 1naiA1 PHE 119 HA 0.01 0.17 1.02 -0.75 4.62 5.07 1naiA1 PHE 119 HB2 0.20 0.02 -0.23 -0.04 3.15 3.11 1naiA1 PHE 119 HB3 0.24 -0.02 0.08 -0.04 3.06 3.31 1naiA1 PHE 119 HD2 0.10 0.02 -0.11 -0.04 7.28 7.24 1naiA1 PHE 119 HE2 -0.02 -0.06 -0.11 -0.04 7.38 7.15 1naiA1 PHE 119 HZ -0.15 -0.06 -0.05 -0.04 7.32 7.02 1naiA1 ILE 120 H -0.45 0.71 0.37 -0.55 8.25 8.33 1naiA1 ILE 120 HA -0.04 0.11 1.00 -0.75 4.18 4.49 1naiA1 ILE 120 HB -0.22 -0.07 0.23 -0.04 1.89 1.79 1naiA1 ILE 120 HG12 -0.09 0.01 -0.22 -0.04 1.49 1.15 1naiA1 ILE 120 HG13 -0.11 0.03 -0.13 -0.04 1.21 0.96 1naiA1 ILE 120 HG23 -0.20 -0.02 -0.20 -0.04 0.93 0.47 1naiA1 ILE 120 HD13 -0.03 0.05 -0.28 -0.04 0.88 0.58 1naiA1 PHE 121 H 0.10 0.86 0.30 -0.55 8.34 9.04 1naiA1 PHE 121 HA -0.23 0.11 1.01 -0.75 4.62 4.75 1naiA1 PHE 121 HB2 0.31 0.02 -0.02 -0.04 3.15 3.43 1naiA1 PHE 121 HB3 0.07 0.05 0.19 -0.04 3.06 3.32 1naiA1 PHE 121 HD2 0.11 -0.03 -0.03 -0.04 7.28 7.30 1naiA1 PHE 121 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.30 1naiA1 PHE 121 HZ 0.01 -0.07 -0.03 -0.04 7.32 7.19 1naiA1 SER 122 H -0.38 0.48 0.22 -0.55 8.46 8.23 1naiA1 SER 122 HA -0.07 0.01 0.44 -0.75 4.49 4.12 1naiA1 SER 122 HB2 -0.33 0.11 0.34 -0.04 3.95 4.03 1naiA1 SER 122 HB3 -0.04 -0.01 0.08 -0.04 3.93 3.92 1naiA1 SER 123 H -0.36 0.42 0.35 -0.55 8.46 8.33 1naiA1 SER 123 HA -0.66 0.13 0.64 -0.75 4.49 3.84 1naiA1 SER 123 HB2 -0.15 0.03 -0.10 -0.04 3.95 3.69 1naiA1 SER 123 HB3 -0.20 -0.02 -0.37 -0.04 3.93 3.31 1naiA1 SER 124 H -0.26 0.25 0.16 -0.55 8.46 8.07 1naiA1 SER 124 HA -0.47 0.17 0.85 -0.75 4.49 4.29 1naiA1 SER 124 HB2 -0.08 0.19 0.09 -0.04 3.95 4.11 1naiA1 SER 124 HB3 -0.16 0.02 -0.02 -0.04 3.93 3.72 1naiA1 ALA 125 H -0.38 0.72 0.23 -0.55 8.40 8.43 1naiA1 ALA 125 HA -0.20 0.14 0.49 -0.75 4.34 4.01 1naiA1 ALA 125 HB3 -1.54 0.02 -0.15 -0.04 1.41 -0.30 1naiA1 THR 126 H 0.04 0.08 -0.40 -0.55 8.28 7.46 1naiA1 THR 126 HA 0.20 0.11 0.32 -0.75 4.39 4.27 1naiA1 THR 126 HB 0.06 -0.07 0.07 -0.04 4.32 4.34 1naiA1 THR 126 HG23 0.26 0.00 0.03 -0.04 1.22 1.47 1naiA1 VAL 127 H -0.15 0.33 -0.42 -0.55 8.24 7.46 1naiA1 VAL 127 HA -0.13 0.05 0.32 -0.75 4.13 3.62 1naiA1 VAL 127 HB -0.22 0.04 0.06 -0.04 2.12 1.96 1naiA1 VAL 127 HG13 -0.14 0.01 -0.01 -0.04 0.97 0.79 1naiA1 VAL 127 HG23 -0.52 0.04 -0.10 -0.04 0.95 0.34 1naiA1 TYR 128 H -0.14 0.34 -0.42 -0.55 8.29 7.51 1naiA1 TYR 128 HA -0.19 0.10 0.39 -0.75 4.56 4.11 1naiA1 TYR 128 HB2 -0.90 0.04 -0.01 -0.04 3.06 2.14 1naiA1 TYR 128 HB3 -0.77 0.04 -0.01 -0.04 2.98 2.20 1naiA1 TYR 128 HD2 -0.13 0.16 -0.04 -0.04 7.15 7.11 1naiA1 TYR 128 HE2 -0.07 0.07 -0.16 -0.04 6.85 6.65 1naiA1 GLY 129 H -0.07 0.40 -0.51 -0.55 8.43 7.71 1naiA1 GLY 129 HA2 -0.04 -0.03 0.05 -0.51 4.01 3.47 1naiA1 GLY 129 HA3 -0.05 -0.08 0.01 -0.51 4.01 3.38 1naiA1 ASP 130 H -0.03 0.09 0.09 -0.55 8.40 8.02 1naiA1 ASP 130 HA -0.01 0.08 0.56 -0.75 4.63 4.50 1naiA1 ASP 130 HB2 -0.01 -0.02 0.16 -0.04 2.71 2.81 1naiA1 ASP 130 HB3 -0.00 0.02 0.19 -0.04 2.70 2.87 1naiA1 ASN 131 H 0.06 0.28 0.08 -0.55 8.53 8.40 1naiA1 ASN 131 HA 0.03 0.36 1.38 -0.75 4.76 5.78 1naiA1 ASN 131 HB2 0.00 0.16 -0.18 -0.04 2.88 2.82 1naiA1 ASN 131 HB3 0.35 -0.01 -0.01 -0.04 2.79 3.08 1naiA1 ASN 131 HD21 -0.36 -0.04 0.02 -0.04 7.03 6.61 1naiA1 ASN 131 HD22 0.02 0.11 -0.03 -0.04 7.74 7.80 1naiA1 PRO 132 HA 0.03 0.12 0.57 -0.51 4.44 4.64 1naiA1 PRO 132 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 1naiA1 PRO 132 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 1naiA1 PRO 132 HG2 -0.01 0.03 0.05 -0.04 2.03 2.07 1naiA1 PRO 132 HG3 0.01 0.02 -0.02 -0.04 2.03 1.99 1naiA1 PRO 132 HD2 -0.02 0.10 0.22 -0.04 3.68 3.94 1naiA1 PRO 132 HD3 0.01 0.40 0.03 -0.04 3.65 4.05 1naiA1 LYS 133 H 0.03 0.09 -0.34 -0.55 8.42 7.64 1naiA1 LYS 133 HA -0.00 0.14 0.68 -0.75 4.32 4.38 1naiA1 LYS 133 HB2 -0.25 -0.03 0.11 -0.04 1.87 1.66 1naiA1 LYS 133 HB3 -0.05 0.03 0.02 -0.04 1.79 1.75 1naiA1 LYS 133 HG2 -0.07 0.02 -0.02 -0.04 1.46 1.34 1naiA1 LYS 133 HG3 -0.07 0.02 -0.03 -0.04 1.46 1.34 1naiA1 LYS 133 HD2 -0.15 -0.01 -0.02 -0.04 1.69 1.48 1naiA1 LYS 133 HD3 -0.29 -0.01 0.01 -0.04 1.68 1.35 1naiA1 LYS 133 HE2 -0.63 -0.01 -0.01 -0.04 2.99 2.30 1naiA1 LYS 133 HE3 -0.20 -0.01 -0.01 -0.04 2.99 2.73 1naiA1 ILE 134 H -0.12 0.31 0.12 -0.55 8.25 8.02 1naiA1 ILE 134 HA -0.48 0.03 0.59 -0.75 4.18 3.56 1naiA1 ILE 134 HB -1.24 -0.10 -0.08 -0.04 1.89 0.44 1naiA1 ILE 134 HG12 -0.21 0.11 -0.04 -0.04 1.49 1.31 1naiA1 ILE 134 HG13 -0.21 0.04 0.12 -0.04 1.21 1.12 1naiA1 ILE 134 HG23 -0.61 0.05 0.01 -0.04 0.93 0.34 1naiA1 ILE 134 HD13 -0.27 -0.02 -0.11 -0.04 0.88 0.44 1naiA1 PRO 135 HA -1.10 0.03 0.38 -0.51 4.44 3.24 1naiA1 PRO 135 HB2 -0.34 -0.06 -0.47 -0.04 2.28 1.37 1naiA1 PRO 135 HB3 -1.55 -0.06 -0.26 -0.04 2.02 0.11 1naiA1 PRO 135 HG2 -0.11 -0.02 -0.11 -0.04 2.03 1.75 1naiA1 PRO 135 HG3 0.14 0.06 -0.04 -0.04 2.03 2.14 1naiA1 PRO 135 HD2 -0.11 0.10 0.13 -0.04 3.68 3.77 1naiA1 PRO 135 HD3 -0.14 0.10 0.24 -0.04 3.65 3.81 1naiA1 TYR 136 H -0.54 0.43 0.34 -0.55 8.29 7.96 1naiA1 TYR 136 HA -0.79 0.27 0.68 -0.75 4.56 3.96 1naiA1 TYR 136 HB2 -0.80 -0.17 0.04 -0.04 3.06 2.09 1naiA1 TYR 136 HB3 -1.80 0.11 -0.01 -0.04 2.98 1.24 1naiA1 TYR 136 HD2 0.12 0.05 -0.04 -0.04 7.15 7.23 1naiA1 TYR 136 HE2 0.06 0.03 -0.08 -0.04 6.85 6.82 1naiA1 VAL 137 H -1.79 0.31 0.24 -0.55 8.24 6.46 1naiA1 VAL 137 HA -0.25 0.10 0.89 -0.75 4.13 4.11 1naiA1 VAL 137 HB -0.68 0.05 0.08 -0.04 2.12 1.53 1naiA1 VAL 137 HG13 -0.08 -0.04 0.06 -0.04 0.97 0.86 1naiA1 VAL 137 HG23 -0.39 0.07 -0.16 -0.04 0.95 0.43 1naiA1 GLU 138 H -0.03 0.13 0.17 -0.55 8.60 8.33 1naiA1 GLU 138 HA 0.15 0.09 0.30 -0.75 4.29 4.09 1naiA1 GLU 138 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1naiA1 GLU 138 HB3 -0.02 0.10 0.04 -0.04 1.99 2.07 1naiA1 GLU 138 HG2 -0.04 0.27 -0.26 -0.04 2.34 2.27 1naiA1 GLU 138 HG3 0.08 -0.04 -0.08 -0.04 2.34 2.25 1naiA1 SER 139 H 0.02 -0.06 -0.34 -0.55 8.46 7.53 1naiA1 SER 139 HA 0.06 0.15 0.48 -0.75 4.49 4.43 1naiA1 SER 139 HB2 0.08 0.05 0.07 -0.04 3.95 4.11 1naiA1 SER 139 HB3 0.05 -0.04 0.04 -0.04 3.93 3.94 1naiA1 PHE 140 H 0.23 0.35 -0.34 -0.55 8.34 8.03 1naiA1 PHE 140 HA 0.04 0.04 0.48 -0.75 4.62 4.42 1naiA1 PHE 140 HB2 0.18 0.08 0.12 -0.04 3.15 3.49 1naiA1 PHE 140 HB3 0.09 0.18 -0.05 -0.04 3.06 3.24 1naiA1 PHE 140 HD2 0.01 -0.01 -0.01 -0.04 7.28 7.23 1naiA1 PHE 140 HE2 0.04 0.36 0.02 -0.04 7.38 7.75 1naiA1 PHE 140 HZ -0.04 0.01 -0.14 -0.04 7.32 7.12 1naiA1 PRO 141 HA 0.04 0.05 0.45 -0.51 4.44 4.46 1naiA1 PRO 141 HB2 -0.01 0.18 -0.02 -0.04 2.28 2.40 1naiA1 PRO 141 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 1naiA1 PRO 141 HG2 -0.03 0.00 0.08 -0.04 2.03 2.04 1naiA1 PRO 141 HG3 -0.00 0.01 0.10 -0.04 2.03 2.10 1naiA1 PRO 141 HD2 -0.03 0.03 0.21 -0.04 3.68 3.85 1naiA1 PRO 141 HD3 0.04 0.16 0.27 -0.04 3.65 4.08 1naiA1 THR 142 H -0.03 0.02 0.13 -0.55 8.28 7.85 1naiA1 THR 142 HA -0.07 0.05 0.42 -0.75 4.39 4.04 1naiA1 THR 142 HB -0.13 0.18 0.15 -0.04 4.32 4.48 1naiA1 THR 142 HG23 -0.21 -0.03 -0.04 -0.04 1.22 0.89 1naiA1 GLY 143 H -0.07 0.32 -0.02 -0.55 8.43 8.12 1naiA1 GLY 143 HA2 -0.03 0.19 0.81 -0.51 4.01 4.46 1naiA1 GLY 143 HA3 -0.04 0.02 0.19 -0.51 4.01 3.67 1naiA1 THR 144 H -0.03 0.10 0.09 -0.55 8.28 7.90 1naiA1 THR 144 HA -0.03 0.25 0.86 -0.75 4.39 4.72 1naiA1 THR 144 HB -0.02 -0.07 0.20 -0.04 4.32 4.39 1naiA1 THR 144 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.01 1naiA1 PRO 145 HA -0.02 0.01 0.35 -0.51 4.44 4.28 1naiA1 PRO 145 HB2 -0.01 -0.04 -0.26 -0.04 2.28 1.93 1naiA1 PRO 145 HB3 -0.02 -0.09 -0.12 -0.04 2.02 1.75 1naiA1 PRO 145 HG2 -0.04 0.02 -0.23 -0.04 2.03 1.73 1naiA1 PRO 145 HG3 -0.07 0.05 -0.13 -0.04 2.03 1.84 1naiA1 PRO 145 HD2 -0.03 0.09 0.19 -0.04 3.68 3.89 1naiA1 PRO 145 HD3 -0.05 0.46 0.02 -0.04 3.65 4.04 1naiA1 GLN 146 H 0.01 0.07 0.18 -0.55 8.47 8.18 1naiA1 GLN 146 HA 0.01 0.16 0.47 -0.75 4.36 4.24 1naiA1 GLN 146 HB2 0.02 -0.00 0.20 -0.04 2.15 2.32 1naiA1 GLN 146 HB3 0.03 -0.11 0.08 -0.04 2.02 1.97 1naiA1 GLN 146 HG2 0.02 -0.03 -0.00 -0.04 2.40 2.34 1naiA1 GLN 146 HG3 0.01 0.04 0.09 -0.04 2.39 2.48 1naiA1 GLN 146 HE21 0.03 0.19 0.06 -0.04 6.97 7.21 1naiA1 GLN 146 HE22 0.02 -0.12 0.08 -0.04 7.69 7.63 1naiA1 SER 147 H 0.03 -0.08 -0.02 -0.55 8.46 7.85 1naiA1 SER 147 HA 0.01 0.41 0.96 -0.75 4.49 5.11 1naiA1 SER 147 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 1naiA1 SER 147 HB3 0.02 0.12 0.01 -0.04 3.93 4.04 1naiA1 PRO 148 HA 0.00 0.14 0.36 -0.51 4.44 4.44 1naiA1 PRO 148 HB2 -0.24 -0.02 -0.01 -0.04 2.28 1.97 1naiA1 PRO 148 HB3 -0.19 0.04 0.10 -0.04 2.02 1.93 1naiA1 PRO 148 HG2 -0.07 0.37 -0.16 -0.04 2.03 2.14 1naiA1 PRO 148 HG3 0.03 0.09 0.05 -0.04 2.03 2.16 1naiA1 PRO 148 HD2 -0.06 0.05 0.05 -0.04 3.68 3.67 1naiA1 PRO 148 HD3 -0.00 0.27 0.14 -0.04 3.65 4.01 1naiA1 TYR 149 H -0.01 0.13 -0.26 -0.55 8.29 7.59 1naiA1 TYR 149 HA 0.01 0.13 0.32 -0.75 4.56 4.26 1naiA1 TYR 149 HB2 -0.13 0.01 -0.13 -0.04 3.06 2.77 1naiA1 TYR 149 HB3 -0.06 -0.07 -0.00 -0.04 2.98 2.80 1naiA1 TYR 149 HD2 0.15 -0.02 -0.10 -0.04 7.15 7.13 1naiA1 TYR 149 HE2 0.06 0.07 0.01 -0.04 6.85 6.95 1naiA1 GLY 150 H 0.05 0.03 -0.24 -0.55 8.43 7.72 1naiA1 GLY 150 HA2 -0.28 0.03 0.30 -0.51 4.01 3.55 1naiA1 GLY 150 HA3 -0.03 -0.01 0.22 -0.51 4.01 3.68 1naiA1 LYS 151 H -0.03 0.55 -0.28 -0.55 8.42 8.11 1naiA1 LYS 151 HA -0.00 0.06 0.39 -0.75 4.32 4.02 1naiA1 LYS 151 HB2 0.13 -0.01 0.07 -0.04 1.87 2.02 1naiA1 LYS 151 HB3 0.15 -0.01 -0.03 -0.04 1.79 1.85 1naiA1 LYS 151 HG2 0.02 0.00 -0.04 -0.04 1.46 1.41 1naiA1 LYS 151 HG3 0.04 0.15 -0.22 -0.04 1.46 1.38 1naiA1 LYS 151 HD2 0.14 -0.07 -0.12 -0.04 1.69 1.59 1naiA1 LYS 151 HD3 0.07 -0.04 -0.06 -0.04 1.68 1.61 1naiA1 LYS 151 HE2 0.04 -0.05 -0.07 -0.04 2.99 2.87 1naiA1 LYS 151 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.90 1naiA1 SER 152 H -0.07 0.59 -0.21 -0.55 8.46 8.22 1naiA1 SER 152 HA 0.18 0.01 0.38 -0.75 4.49 4.31 1naiA1 SER 152 HB2 0.07 -0.09 0.04 -0.04 3.95 3.92 1naiA1 SER 152 HB3 -0.20 0.02 0.04 -0.04 3.93 3.75 1naiA1 LYS 153 H -0.20 0.39 -0.31 -0.55 8.42 7.74 1naiA1 LYS 153 HA 0.09 0.08 0.39 -0.75 4.32 4.12 1naiA1 LYS 153 HB2 -0.20 0.07 0.12 -0.04 1.87 1.82 1naiA1 LYS 153 HB3 -0.08 -0.08 0.03 -0.04 1.79 1.62 1naiA1 LYS 153 HG2 -0.78 0.19 0.04 -0.04 1.46 0.87 1naiA1 LYS 153 HG3 -0.41 -0.10 -0.04 -0.04 1.46 0.86 1naiA1 LYS 153 HD2 0.04 -0.03 -0.06 -0.04 1.69 1.60 1naiA1 LYS 153 HD3 -0.11 -0.01 -0.03 -0.04 1.68 1.48 1naiA1 LYS 153 HE2 -0.20 -0.05 -0.11 -0.04 2.99 2.59 1naiA1 LYS 153 HE3 -0.15 -0.08 0.04 -0.04 2.99 2.76 1naiA1 LEU 154 H -0.07 0.47 -0.05 -0.55 8.37 8.18 1naiA1 LEU 154 HA -0.05 0.01 0.48 -0.75 4.35 4.03 1naiA1 LEU 154 HB2 -0.08 -0.04 0.15 -0.04 1.64 1.62 1naiA1 LEU 154 HB3 -0.04 0.09 0.19 -0.04 1.64 1.83 1naiA1 LEU 154 HG -0.05 -0.02 -0.13 -0.04 1.64 1.40 1naiA1 LEU 154 HD13 -0.09 -0.02 0.07 -0.04 0.93 0.84 1naiA1 LEU 154 HD23 -0.06 0.02 0.07 -0.04 0.89 0.87 1naiA1 MET 155 H 0.00 0.63 -0.15 -0.55 8.47 8.41 1naiA1 MET 155 HA -0.03 0.02 0.37 -0.75 4.52 4.12 1naiA1 MET 155 HB2 0.05 0.08 0.17 -0.04 2.15 2.41 1naiA1 MET 155 HB3 -0.01 -0.05 0.00 -0.04 2.03 1.94 1naiA1 MET 155 HG2 -0.02 -0.02 0.02 -0.04 2.63 2.57 1naiA1 MET 155 HG3 0.04 0.20 0.03 -0.04 2.56 2.79 1naiA1 MET 155 HE3 -0.11 -0.01 -0.07 -0.04 2.10 1.87 1naiA1 VAL 156 H -0.01 0.53 -0.21 -0.55 8.24 8.01 1naiA1 VAL 156 HA -0.14 -0.00 0.43 -0.75 4.13 3.67 1naiA1 VAL 156 HB -0.08 0.09 0.14 -0.04 2.12 2.23 1naiA1 VAL 156 HG13 -0.80 -0.02 -0.11 -0.04 0.97 0.01 1naiA1 VAL 156 HG23 -0.02 0.05 0.02 -0.04 0.95 0.96 1naiA1 GLU 157 H -0.02 0.47 -0.18 -0.55 8.60 8.33 1naiA1 GLU 157 HA -0.04 -0.00 0.32 -0.75 4.29 3.82 1naiA1 GLU 157 HB2 -0.04 0.12 0.19 -0.04 2.09 2.32 1naiA1 GLU 157 HB3 -0.03 -0.02 -0.04 -0.04 1.99 1.85 1naiA1 GLU 157 HG2 0.19 -0.04 -0.01 -0.04 2.34 2.44 1naiA1 GLU 157 HG3 0.10 0.14 0.01 -0.04 2.34 2.55 1naiA1 GLN 158 H -0.07 0.71 -0.12 -0.55 8.47 8.45 1naiA1 GLN 158 HA -0.08 0.02 0.43 -0.75 4.36 3.97 1naiA1 GLN 158 HB2 -0.07 0.08 0.14 -0.04 2.15 2.26 1naiA1 GLN 158 HB3 -0.07 -0.05 0.00 -0.04 2.02 1.86 1naiA1 GLN 158 HG2 -0.06 -0.03 0.01 -0.04 2.40 2.28 1naiA1 GLN 158 HG3 -0.06 0.13 0.04 -0.04 2.39 2.46 1naiA1 GLN 158 HE21 -0.04 -0.04 -0.06 -0.04 6.97 6.79 1naiA1 GLN 158 HE22 -0.05 0.03 -0.05 -0.04 7.69 7.58 1naiA1 ILE 159 H -0.11 0.61 -0.10 -0.55 8.25 8.11 1naiA1 ILE 159 HA -0.13 -0.01 0.46 -0.75 4.18 3.75 1naiA1 ILE 159 HB -0.16 0.09 0.19 -0.04 1.89 1.97 1naiA1 ILE 159 HG12 -0.11 -0.04 0.02 -0.04 1.49 1.32 1naiA1 ILE 159 HG13 -0.09 0.07 0.06 -0.04 1.21 1.21 1naiA1 ILE 159 HG23 -0.18 -0.01 -0.13 -0.04 0.93 0.56 1naiA1 ILE 159 HD13 -0.08 -0.03 -0.08 -0.04 0.88 0.64 1naiA1 LEU 160 H -0.19 0.70 -0.03 -0.55 8.37 8.30 1naiA1 LEU 160 HA -0.30 0.00 0.37 -0.75 4.35 3.67 1naiA1 LEU 160 HB2 -0.12 0.11 0.08 -0.04 1.64 1.67 1naiA1 LEU 160 HB3 -0.10 -0.02 -0.06 -0.04 1.64 1.42 1naiA1 LEU 160 HG -0.29 0.09 0.05 -0.04 1.64 1.45 1naiA1 LEU 160 HD13 -0.21 -0.03 -0.13 -0.04 0.93 0.51 1naiA1 LEU 160 HD23 -0.41 -0.01 -0.06 -0.04 0.89 0.37 1naiA1 THR 161 H -0.12 0.48 -0.41 -0.55 8.28 7.68 1naiA1 THR 161 HA -0.10 0.02 0.42 -0.75 4.39 3.98 1naiA1 THR 161 HB -0.08 0.08 0.13 -0.04 4.32 4.40 1naiA1 THR 161 HG23 -0.07 -0.02 -0.05 -0.04 1.22 1.04 1naiA1 ASP 162 H -0.13 0.53 -0.04 -0.55 8.40 8.21 1naiA1 ASP 162 HA -0.10 0.02 0.51 -0.75 4.63 4.30 1naiA1 ASP 162 HB2 -0.13 0.14 0.22 -0.04 2.71 2.89 1naiA1 ASP 162 HB3 -0.12 -0.05 0.02 -0.04 2.70 2.51 1naiA1 LEU 163 H -0.22 0.52 -0.24 -0.55 8.37 7.88 1naiA1 LEU 163 HA -0.28 -0.01 0.31 -0.75 4.35 3.61 1naiA1 LEU 163 HB2 -0.41 -0.05 0.03 -0.04 1.64 1.18 1naiA1 LEU 163 HB3 -0.46 0.12 0.12 -0.04 1.64 1.38 1naiA1 LEU 163 HG -1.07 0.07 -0.40 -0.04 1.64 0.20 1naiA1 LEU 163 HD13 -0.57 -0.02 -0.03 -0.04 0.93 0.27 1naiA1 LEU 163 HD23 -1.27 -0.01 -0.08 -0.04 0.89 -0.51 1naiA1 GLN 164 H -0.23 0.60 -0.17 -0.55 8.47 8.13 1naiA1 GLN 164 HA -0.17 0.09 0.28 -0.75 4.36 3.81 1naiA1 GLN 164 HB2 -0.09 0.05 0.01 -0.04 2.15 2.08 1naiA1 GLN 164 HB3 -0.08 0.00 -0.03 -0.04 2.02 1.87 1naiA1 GLN 164 HG2 0.11 0.06 -0.06 -0.04 2.40 2.47 1naiA1 GLN 164 HG3 0.01 0.00 -0.27 -0.04 2.39 2.09 1naiA1 GLN 164 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1naiA1 GLN 164 HE22 0.08 0.37 0.04 -0.04 7.69 8.14 1naiA1 LYS 165 H -0.12 0.33 -0.43 -0.55 8.42 7.65 1naiA1 LYS 165 HA -0.05 0.01 0.39 -0.75 4.32 3.92 1naiA1 LYS 165 HB2 -0.08 0.12 0.17 -0.04 1.87 2.03 1naiA1 LYS 165 HB3 -0.08 0.06 0.07 -0.04 1.79 1.80 1naiA1 LYS 165 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 1naiA1 LYS 165 HG3 -0.05 -0.02 0.05 -0.04 1.46 1.39 1naiA1 LYS 165 HD2 -0.05 -0.03 -0.00 -0.04 1.69 1.57 1naiA1 LYS 165 HD3 -0.06 -0.00 0.01 -0.04 1.68 1.59 1naiA1 LYS 165 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 1naiA1 LYS 165 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 1naiA1 ALA 166 H -0.13 0.44 -0.17 -0.55 8.40 7.99 1naiA1 ALA 166 HA -0.06 0.02 0.59 -0.75 4.34 4.13 1naiA1 ALA 166 HB3 -0.12 -0.02 0.09 -0.04 1.41 1.32 1naiA1 GLN 167 H -0.14 0.44 -0.33 -0.55 8.47 7.89 1naiA1 GLN 167 HA 0.01 0.10 0.78 -0.75 4.36 4.50 1naiA1 GLN 167 HB2 -0.39 0.05 0.15 -0.04 2.15 1.91 1naiA1 GLN 167 HB3 0.12 -0.07 0.13 -0.04 2.02 2.16 1naiA1 GLN 167 HG2 -0.19 -0.04 -0.29 -0.04 2.40 1.84 1naiA1 GLN 167 HG3 -0.21 -0.05 -0.05 -0.04 2.39 2.04 1naiA1 GLN 167 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.85 1naiA1 GLN 167 HE22 -0.07 -0.07 -0.10 -0.04 7.69 7.41 1naiA1 PRO 168 HA 0.04 0.25 0.37 -0.51 4.44 4.60 1naiA1 PRO 168 HB2 0.03 -0.04 0.06 -0.04 2.28 2.29 1naiA1 PRO 168 HB3 0.01 0.03 0.13 -0.04 2.02 2.14 1naiA1 PRO 168 HG2 0.02 -0.05 0.01 -0.04 2.03 1.97 1naiA1 PRO 168 HG3 0.00 0.07 0.03 -0.04 2.03 2.09 1naiA1 PRO 168 HD2 0.03 0.02 0.04 -0.04 3.68 3.72 1naiA1 PRO 168 HD3 -0.01 0.25 -0.56 -0.04 3.65 3.29 1naiA1 ASP 169 H 0.16 0.06 -0.59 -0.55 8.40 7.48 1naiA1 ASP 169 HA 0.08 0.15 0.67 -0.75 4.63 4.77 1naiA1 ASP 169 HB2 0.04 0.01 0.11 -0.04 2.71 2.82 1naiA1 ASP 169 HB3 0.06 -0.05 0.03 -0.04 2.70 2.70 1naiA1 TRP 170 H 0.39 0.52 0.04 -0.55 7.97 8.37 1naiA1 TRP 170 HA 0.01 0.17 0.53 -0.75 4.62 4.58 1naiA1 TRP 170 HB2 -0.04 0.08 0.10 -0.04 3.23 3.33 1naiA1 TRP 170 HB3 -0.02 -0.06 -0.21 -0.04 3.23 2.90 1naiA1 TRP 170 HD1 -0.03 -0.01 0.05 -0.04 7.22 7.19 1naiA1 TRP 170 HE1 -0.05 -0.03 -0.05 -0.04 10.20 10.03 1naiA1 TRP 170 HE3 -0.05 0.02 -0.20 -0.04 7.59 7.31 1naiA1 TRP 170 HZ2 -0.10 -0.03 -0.10 -0.04 7.44 7.18 1naiA1 TRP 170 HZ3 -0.42 -0.10 -0.14 -0.04 7.13 6.43 1naiA1 TRP 170 HH2 -0.22 -0.08 -0.01 -0.04 7.19 6.83 1naiA1 SER 171 H 0.07 0.65 0.42 -0.55 8.46 9.05 1naiA1 SER 171 HA 0.19 0.20 0.99 -0.75 4.49 5.12 1naiA1 SER 171 HB2 0.17 0.08 -0.27 -0.04 3.95 3.89 1naiA1 SER 171 HB3 0.08 -0.19 0.24 -0.04 3.93 4.02 1naiA1 ILE 172 H 0.05 0.85 0.36 -0.55 8.25 8.96 1naiA1 ILE 172 HA 0.29 0.38 1.16 -0.75 4.18 5.25 1naiA1 ILE 172 HB 0.08 0.00 0.08 -0.04 1.89 2.01 1naiA1 ILE 172 HG12 0.50 -0.02 -0.10 -0.04 1.49 1.83 1naiA1 ILE 172 HG13 0.42 -0.01 -0.68 -0.04 1.21 0.90 1naiA1 ILE 172 HG23 0.21 -0.06 -0.29 -0.04 0.93 0.76 1naiA1 ILE 172 HD13 0.00 -0.03 -0.12 -0.04 0.88 0.70 1naiA1 ALA 173 H 0.19 0.69 0.45 -0.55 8.40 9.19 1naiA1 ALA 173 HA 0.19 0.31 1.16 -0.75 4.34 5.25 1naiA1 ALA 173 HB3 0.11 -0.03 0.02 -0.04 1.41 1.46 1naiA1 LEU 174 H 0.08 0.76 0.26 -0.55 8.37 8.93 1naiA1 LEU 174 HA 0.15 0.17 0.99 -0.75 4.35 4.90 1naiA1 LEU 174 HB2 0.01 -0.08 0.13 -0.04 1.64 1.65 1naiA1 LEU 174 HB3 0.09 -0.05 0.00 -0.04 1.64 1.63 1naiA1 LEU 174 HG 0.04 0.07 -0.25 -0.04 1.64 1.46 1naiA1 LEU 174 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.80 1naiA1 LEU 174 HD23 0.19 0.04 -0.22 -0.04 0.89 0.85 1naiA1 LEU 175 H -0.06 0.60 0.16 -0.55 8.37 8.52 1naiA1 LEU 175 HA -0.01 0.27 0.88 -0.75 4.35 4.74 1naiA1 LEU 175 HB2 -0.14 -0.01 0.10 -0.04 1.64 1.54 1naiA1 LEU 175 HB3 -0.17 -0.03 -0.08 -0.04 1.64 1.32 1naiA1 LEU 175 HG -0.16 0.01 -0.21 -0.04 1.64 1.24 1naiA1 LEU 175 HD13 -0.68 0.00 -0.19 -0.04 0.93 0.02 1naiA1 LEU 175 HD23 -0.06 0.02 -0.24 -0.04 0.89 0.58 1naiA1 ARG 176 H -0.01 0.65 0.19 -0.55 8.46 8.73 1naiA1 ARG 176 HA -0.26 0.05 0.56 -0.75 4.34 3.94 1naiA1 ARG 176 HB2 -0.00 -0.04 -0.04 -0.04 1.90 1.77 1naiA1 ARG 176 HB3 -0.15 -0.07 -0.33 -0.04 1.80 1.21 1naiA1 ARG 176 HG2 -0.19 -0.04 -0.22 -0.04 1.67 1.18 1naiA1 ARG 176 HG3 -0.09 0.11 -0.25 -0.04 1.67 1.40 1naiA1 ARG 176 HD2 -0.09 -0.01 -0.18 -0.04 3.22 2.90 1naiA1 ARG 176 HD3 -0.46 -0.05 -0.16 -0.04 3.22 2.52 1naiA1 TYR 177 H -0.63 0.28 0.02 -0.55 8.29 7.41 1naiA1 TYR 177 HA -0.07 0.23 0.96 -0.75 4.56 4.93 1naiA1 TYR 177 HB2 0.07 -0.11 0.04 -0.04 3.06 3.02 1naiA1 TYR 177 HB3 0.01 0.07 -0.13 -0.04 2.98 2.88 1naiA1 TYR 177 HD2 0.03 -0.01 -0.35 -0.04 7.15 6.79 1naiA1 TYR 177 HE2 0.10 -0.03 -0.04 -0.04 6.85 6.84 1naiA1 PHE 178 H 0.30 0.15 0.07 -0.55 8.34 8.30 1naiA1 PHE 178 HA 0.17 0.18 1.21 -0.75 4.62 5.43 1naiA1 PHE 178 HB2 0.13 0.00 0.23 -0.04 3.15 3.47 1naiA1 PHE 178 HB3 0.07 0.08 0.21 -0.04 3.06 3.38 1naiA1 PHE 178 HD2 0.23 0.01 -0.00 -0.04 7.28 7.48 1naiA1 PHE 178 HE2 0.27 0.01 -0.36 -0.04 7.38 7.27 1naiA1 PHE 178 HZ 0.51 0.20 -0.13 -0.04 7.32 7.86 1naiA1 ASN 179 H 0.22 0.35 0.25 -0.55 8.53 8.80 1naiA1 ASN 179 HA 0.22 0.34 1.23 -0.75 4.76 5.80 1naiA1 ASN 179 HB2 0.03 -0.08 0.17 -0.04 2.88 2.96 1naiA1 ASN 179 HB3 0.13 0.01 0.07 -0.04 2.79 2.95 1naiA1 ASN 179 HD21 -0.17 0.01 -0.01 -0.04 7.03 6.82 1naiA1 ASN 179 HD22 0.02 -0.04 0.00 -0.04 7.74 7.68 1naiA1 PRO 180 HA 0.10 0.30 0.57 -0.51 4.44 4.90 1naiA1 PRO 180 HB2 0.04 0.00 -0.06 -0.04 2.28 2.22 1naiA1 PRO 180 HB3 -0.09 0.03 0.02 -0.04 2.02 1.94 1naiA1 PRO 180 HG2 0.25 -0.01 0.10 -0.04 2.03 2.33 1naiA1 PRO 180 HG3 0.19 0.08 0.04 -0.04 2.03 2.30 1naiA1 PRO 180 HD2 0.23 0.07 0.31 -0.04 3.68 4.25 1naiA1 PRO 180 HD3 0.33 0.31 0.03 -0.04 3.65 4.28 1naiA1 VAL 181 H 0.05 0.50 0.40 -0.55 8.24 8.64 1naiA1 VAL 181 HA 0.18 0.17 0.68 -0.75 4.13 4.41 1naiA1 VAL 181 HB 0.09 -0.03 0.12 -0.04 2.12 2.26 1naiA1 VAL 181 HG13 0.21 0.02 -0.29 -0.04 0.97 0.87 1naiA1 VAL 181 HG23 0.09 -0.01 -0.24 -0.04 0.95 0.75 1naiA1 GLY 182 H 0.05 0.17 0.18 -0.55 8.43 8.28 1naiA1 GLY 182 HA2 -0.02 0.29 0.42 -0.51 4.01 4.19 1naiA1 GLY 182 HA3 -0.60 0.01 0.82 -0.51 4.01 3.73 1naiA1 ALA 183 H 0.01 0.33 0.17 -0.55 8.40 8.35 1naiA1 ALA 183 HA -0.06 0.01 0.49 -0.75 4.34 4.02 1naiA1 ALA 183 HB3 0.07 0.18 -0.04 -0.04 1.41 1.58 1naiA1 HIS 184 H 0.60 0.17 0.02 -0.55 8.41 8.66 1naiA1 HIS 184 HA 0.21 0.07 0.41 -0.75 4.63 4.57 1naiA1 HIS 184 HB2 0.06 0.03 0.08 -0.04 3.26 3.40 1naiA1 HIS 184 HB3 0.07 -0.13 0.07 -0.04 3.20 3.18 1naiA1 HIS 184 HD2 0.07 -0.00 0.00 -0.04 6.97 6.99 1naiA1 HIS 184 HE1 0.04 0.12 0.00 -0.04 7.75 7.86 1naiA1 PRO 185 HA 0.12 0.09 0.41 -0.51 4.44 4.55 1naiA1 PRO 185 HB2 -0.02 0.10 0.01 -0.04 2.28 2.32 1naiA1 PRO 185 HB3 -0.05 -0.01 0.14 -0.04 2.02 2.05 1naiA1 PRO 185 HG2 -0.36 0.11 0.06 -0.04 2.03 1.81 1naiA1 PRO 185 HG3 -0.22 0.04 0.09 -0.04 2.03 1.89 1naiA1 PRO 185 HD2 -1.88 0.10 0.20 -0.04 3.68 2.07 1naiA1 PRO 185 HD3 -0.29 0.07 0.24 -0.04 3.65 3.62 1naiA1 SER 186 H 0.59 0.03 -0.37 -0.55 8.46 8.16 1naiA1 SER 186 HA 0.25 0.14 0.39 -0.75 4.49 4.52 1naiA1 SER 186 HB2 0.17 0.10 0.06 -0.04 3.95 4.24 1naiA1 SER 186 HB3 0.37 0.04 0.05 -0.04 3.93 4.35 1naiA1 GLY 187 H 0.32 0.50 -0.37 -0.55 8.43 8.34 1naiA1 GLY 187 HA2 0.18 0.01 0.18 -0.51 4.01 3.87 1naiA1 GLY 187 HA3 -0.46 0.17 0.36 -0.51 4.01 3.57 1naiA1 ASP 188 H 0.17 -0.11 -0.52 -0.55 8.40 7.40 1naiA1 ASP 188 HA 0.19 0.29 0.68 -0.75 4.63 5.03 1naiA1 ASP 188 HB2 0.06 -0.09 -0.06 -0.04 2.71 2.57 1naiA1 ASP 188 HB3 0.05 -0.01 0.05 -0.04 2.70 2.75 1naiA1 MET 189 H -0.03 0.13 -0.07 -0.55 8.47 7.96 1naiA1 MET 189 HA -0.53 0.25 0.70 -0.75 4.52 4.18 1naiA1 MET 189 HB2 -0.29 -0.17 -0.01 -0.04 2.15 1.63 1naiA1 MET 189 HB3 -0.47 -0.00 0.01 -0.04 2.03 1.53 1naiA1 MET 189 HG2 -0.14 0.19 -0.12 -0.04 2.63 2.52 1naiA1 MET 189 HG3 -0.29 -0.04 -0.24 -0.04 2.56 1.94 1naiA1 MET 189 HE3 -0.77 -0.01 -0.21 -0.04 2.10 1.07 1naiA1 GLY 190 H -0.95 0.36 0.14 -0.55 8.43 7.44 1naiA1 GLY 190 HA2 -0.22 -0.05 0.39 -0.51 4.01 3.63 1naiA1 GLY 190 HA3 -1.83 0.17 0.36 -0.51 4.01 2.19 1naiA1 GLU 191 H -0.31 0.18 0.14 -0.55 8.60 8.06 1naiA1 GLU 191 HA -0.41 -0.04 0.58 -0.75 4.29 3.67 1naiA1 GLU 191 HB2 -1.34 -0.01 0.12 -0.04 2.09 0.82 1naiA1 GLU 191 HB3 -0.25 0.05 0.17 -0.04 1.99 1.93 1naiA1 GLU 191 HG2 -0.20 0.08 -0.14 -0.04 2.34 2.04 1naiA1 GLU 191 HG3 -0.58 -0.07 0.05 -0.04 2.34 1.71 1naiA1 ASP 192 H 0.05 0.06 0.12 -0.55 8.40 8.08 1naiA1 ASP 192 HA 0.25 0.34 0.97 -0.75 4.63 5.43 1naiA1 ASP 192 HB2 0.45 0.03 -0.04 -0.04 2.71 3.10 1naiA1 ASP 192 HB3 0.27 -0.06 0.24 -0.04 2.70 3.11 1naiA1 PRO 193 HA 0.03 -0.04 0.37 -0.51 4.44 4.30 1naiA1 PRO 193 HB2 0.02 0.22 -0.26 -0.04 2.28 2.22 1naiA1 PRO 193 HB3 0.01 -0.15 0.01 -0.04 2.02 1.85 1naiA1 PRO 193 HG2 0.01 0.15 -0.01 -0.04 2.03 2.14 1naiA1 PRO 193 HG3 -0.00 -0.12 -0.02 -0.04 2.03 1.85 1naiA1 PRO 193 HD2 0.07 0.25 0.06 -0.04 3.68 4.03 1naiA1 PRO 193 HD3 0.03 0.03 -0.44 -0.04 3.65 3.23 1naiA1 GLN 194 H 0.04 0.07 0.12 -0.55 8.47 8.15 1naiA1 GLN 194 HA 0.03 0.20 0.80 -0.75 4.36 4.64 1naiA1 GLN 194 HB2 0.03 -0.07 0.20 -0.04 2.15 2.27 1naiA1 GLN 194 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 1naiA1 GLN 194 HG2 0.05 -0.00 0.04 -0.04 2.40 2.45 1naiA1 GLN 194 HG3 0.04 -0.02 -0.00 -0.04 2.39 2.37 1naiA1 GLN 194 HE21 0.08 0.05 -0.13 -0.04 6.97 6.94 1naiA1 GLN 194 HE22 0.09 0.07 -0.08 -0.04 7.69 7.72 1naiA1 GLY 195 H 0.01 0.26 0.05 -0.55 8.43 8.20 1naiA1 GLY 195 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 1naiA1 GLY 195 HA3 0.02 0.17 0.82 -0.51 4.01 4.51 1naiA1 ILE 196 H 0.03 0.08 0.09 -0.55 8.25 7.91 1naiA1 ILE 196 HA 0.03 0.13 0.39 -0.75 4.18 3.98 1naiA1 ILE 196 HB 0.07 -0.08 0.12 -0.04 1.89 1.95 1naiA1 ILE 196 HG12 0.05 0.06 0.04 -0.04 1.49 1.60 1naiA1 ILE 196 HG13 0.04 -0.05 0.12 -0.04 1.21 1.27 1naiA1 ILE 196 HG23 0.18 0.04 -0.10 -0.04 0.93 1.01 1naiA1 ILE 196 HD13 0.08 0.00 0.02 -0.04 0.88 0.94 1naiA1 PRO 197 HA 0.05 -0.02 0.35 -0.51 4.44 4.30 1naiA1 PRO 197 HB2 0.12 -0.00 -0.13 -0.04 2.28 2.22 1naiA1 PRO 197 HB3 0.04 -0.08 -0.03 -0.04 2.02 1.90 1naiA1 PRO 197 HG2 -0.07 0.09 -0.17 -0.04 2.03 1.84 1naiA1 PRO 197 HG3 -0.01 0.13 -0.04 -0.04 2.03 2.07 1naiA1 PRO 197 HD2 -0.08 0.03 0.16 -0.04 3.68 3.74 1naiA1 PRO 197 HD3 -0.03 0.35 0.22 -0.04 3.65 4.15 1naiA1 ASN 198 H 0.05 0.04 0.17 -0.55 8.53 8.24 1naiA1 ASN 198 HA 0.04 0.12 0.44 -0.75 4.76 4.61 1naiA1 ASN 198 HB2 0.03 -0.10 0.22 -0.04 2.88 2.99 1naiA1 ASN 198 HB3 0.01 -0.03 0.01 -0.04 2.79 2.75 1naiA1 ASN 198 HD21 0.02 -0.05 0.04 -0.04 7.03 7.00 1naiA1 ASN 198 HD22 0.02 0.10 0.04 -0.04 7.74 7.87 1naiA1 ASN 199 H 0.05 0.02 0.08 -0.55 8.53 8.13 1naiA1 ASN 199 HA 0.07 0.12 0.68 -0.75 4.76 4.87 1naiA1 ASN 199 HB2 0.06 0.02 0.07 -0.04 2.88 3.00 1naiA1 ASN 199 HB3 0.12 -0.03 0.11 -0.04 2.79 2.94 1naiA1 ASN 199 HD21 0.06 0.04 0.03 -0.04 7.03 7.11 1naiA1 ASN 199 HD22 0.09 -0.00 0.04 -0.04 7.74 7.82 1naiA1 LEU 200 H 0.10 0.12 0.15 -0.55 8.37 8.20 1naiA1 LEU 200 HA 0.03 0.14 0.34 -0.75 4.35 4.10 1naiA1 LEU 200 HB2 0.10 0.03 0.15 -0.04 1.64 1.88 1naiA1 LEU 200 HB3 0.09 -0.11 0.12 -0.04 1.64 1.70 1naiA1 LEU 200 HG -0.06 0.02 -0.25 -0.04 1.64 1.32 1naiA1 LEU 200 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 1naiA1 LEU 200 HD23 -0.05 0.00 -0.01 -0.04 0.89 0.79 1naiA1 MET 201 H 0.05 0.06 -0.03 -0.55 8.47 8.01 1naiA1 MET 201 HA -0.10 0.09 0.44 -0.75 4.52 4.20 1naiA1 MET 201 HB2 0.01 -0.04 0.08 -0.04 2.15 2.16 1naiA1 MET 201 HB3 0.05 0.04 0.07 -0.04 2.03 2.15 1naiA1 MET 201 HG2 0.11 -0.08 -0.04 -0.04 2.63 2.58 1naiA1 MET 201 HG3 0.10 0.07 -0.13 -0.04 2.56 2.56 1naiA1 MET 201 HE3 0.01 -0.02 -0.13 -0.04 2.10 1.92 1naiA1 PRO 202 HA -0.00 0.13 0.41 -0.51 4.44 4.47 1naiA1 PRO 202 HB2 0.02 0.09 -0.11 -0.04 2.28 2.23 1naiA1 PRO 202 HB3 0.00 0.10 0.05 -0.04 2.02 2.13 1naiA1 PRO 202 HG2 0.04 0.05 -0.04 -0.04 2.03 2.04 1naiA1 PRO 202 HG3 -0.03 0.01 0.03 -0.04 2.03 2.00 1naiA1 PRO 202 HD2 0.05 -0.12 -0.26 -0.04 3.68 3.31 1naiA1 PRO 202 HD3 0.02 0.10 0.04 -0.04 3.65 3.77 1naiA1 TYR 203 H 0.11 0.41 -0.28 -0.55 8.29 7.98 1naiA1 TYR 203 HA -0.02 0.08 0.38 -0.75 4.56 4.24 1naiA1 TYR 203 HB2 -0.01 0.15 -0.03 -0.04 3.06 3.14 1naiA1 TYR 203 HB3 -0.03 -0.00 0.10 -0.04 2.98 3.00 1naiA1 TYR 203 HD2 -0.01 0.10 -0.22 -0.04 7.15 6.98 1naiA1 TYR 203 HE2 0.03 0.01 -0.14 -0.04 6.85 6.70 1naiA1 ILE 204 H 0.05 0.70 -0.07 -0.55 8.25 8.38 1naiA1 ILE 204 HA 0.02 -0.01 0.33 -0.75 4.18 3.76 1naiA1 ILE 204 HB -0.30 0.19 0.18 -0.04 1.89 1.93 1naiA1 ILE 204 HG12 -0.03 -0.02 -0.01 -0.04 1.49 1.38 1naiA1 ILE 204 HG13 -0.00 0.09 0.06 -0.04 1.21 1.32 1naiA1 ILE 204 HG23 -0.54 -0.01 -0.20 -0.04 0.93 0.14 1naiA1 ILE 204 HD13 -0.10 -0.05 -0.19 -0.04 0.88 0.50 1naiA1 ALA 205 H -0.26 0.35 -0.33 -0.55 8.40 7.61 1naiA1 ALA 205 HA -0.35 0.04 0.42 -0.75 4.34 3.69 1naiA1 ALA 205 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 1naiA1 GLN 206 H -0.12 0.51 -0.27 -0.55 8.47 8.04 1naiA1 GLN 206 HA -0.04 0.07 0.55 -0.75 4.36 4.18 1naiA1 GLN 206 HB2 -0.28 0.06 0.13 -0.04 2.15 2.03 1naiA1 GLN 206 HB3 -0.15 -0.08 0.00 -0.04 2.02 1.75 1naiA1 GLN 206 HG2 -0.06 0.02 -0.01 -0.04 2.40 2.31 1naiA1 GLN 206 HG3 -0.07 0.15 0.04 -0.04 2.39 2.47 1naiA1 GLN 206 HE21 -0.03 0.08 -0.02 -0.04 6.97 6.97 1naiA1 GLN 206 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.61 1naiA1 VAL 207 H -0.12 0.39 -0.15 -0.55 8.24 7.81 1naiA1 VAL 207 HA -0.05 -0.02 0.28 -0.75 4.13 3.59 1naiA1 VAL 207 HB 0.01 0.08 0.07 -0.04 2.12 2.24 1naiA1 VAL 207 HG13 0.05 0.08 -0.28 -0.04 0.97 0.77 1naiA1 VAL 207 HG23 0.08 -0.03 -0.29 -0.04 0.95 0.67 1naiA1 ALA 208 H 0.01 0.48 -0.23 -0.55 8.40 8.11 1naiA1 ALA 208 HA 0.07 0.02 0.33 -0.75 4.34 4.01 1naiA1 ALA 208 HB3 0.22 0.02 0.07 -0.04 1.41 1.67 1naiA1 VAL 209 H 0.20 0.50 -0.10 -0.55 8.24 8.29 1naiA1 VAL 209 HA 0.27 0.06 0.41 -0.75 4.13 4.12 1naiA1 VAL 209 HB 0.15 0.16 0.18 -0.04 2.12 2.58 1naiA1 VAL 209 HG13 -0.00 0.03 -0.04 -0.04 0.97 0.92 1naiA1 VAL 209 HG23 -0.03 -0.00 0.09 -0.04 0.95 0.97 1naiA1 GLY 210 H 0.05 0.35 -0.68 -0.55 8.43 7.60 1naiA1 GLY 210 HA2 0.02 0.06 0.31 -0.51 4.01 3.90 1naiA1 GLY 210 HA3 0.02 0.14 0.89 -0.51 4.01 4.56 1naiA1 ARG 211 H -0.01 0.15 -0.16 -0.55 8.46 7.88 1naiA1 ARG 211 HA -0.03 0.03 0.35 -0.75 4.34 3.93 1naiA1 ARG 211 HB2 -0.07 -0.03 0.04 -0.04 1.90 1.80 1naiA1 ARG 211 HB3 -0.06 -0.08 0.04 -0.04 1.80 1.66 1naiA1 ARG 211 HG2 -0.04 -0.02 -0.01 -0.04 1.67 1.56 1naiA1 ARG 211 HG3 -0.03 0.05 -0.04 -0.04 1.67 1.61 1naiA1 ARG 211 HD2 -0.06 0.07 0.02 -0.04 3.22 3.21 1naiA1 ARG 211 HD3 -0.06 -0.00 0.03 -0.04 3.22 3.15 1naiA1 ARG 212 H -0.05 0.40 -0.32 -0.55 8.46 7.93 1naiA1 ARG 212 HA -0.04 0.15 0.93 -0.75 4.34 4.63 1naiA1 ARG 212 HB2 -0.25 -0.03 -0.36 -0.04 1.90 1.22 1naiA1 ARG 212 HB3 -0.10 -0.07 -0.15 -0.04 1.80 1.44 1naiA1 ARG 212 HG2 -0.14 -0.04 -0.02 -0.04 1.67 1.43 1naiA1 ARG 212 HG3 -0.18 0.11 -0.33 -0.04 1.67 1.22 1naiA1 ARG 212 HD2 -1.32 0.03 -0.07 -0.04 3.22 1.82 1naiA1 ARG 212 HD3 -1.02 -0.05 -0.04 -0.04 3.22 2.07 1naiA1 ASP 213 H 0.04 0.05 0.09 -0.55 8.40 8.03 1naiA1 ASP 213 HA 0.02 0.25 0.63 -0.75 4.63 4.78 1naiA1 ASP 213 HB2 0.02 0.03 0.05 -0.04 2.71 2.77 1naiA1 ASP 213 HB3 0.04 -0.08 0.12 -0.04 2.70 2.74 1naiA1 SER 214 H 0.14 0.14 0.06 -0.55 8.46 8.26 1naiA1 SER 214 HA 0.12 0.30 0.50 -0.75 4.49 4.65 1naiA1 SER 214 HB2 0.08 0.12 -0.33 -0.04 3.95 3.78 1naiA1 SER 214 HB3 0.13 -0.08 -0.20 -0.04 3.93 3.74 1naiA1 LEU 215 H 0.14 0.69 0.29 -0.55 8.37 8.94 1naiA1 LEU 215 HA 0.12 0.08 0.68 -0.75 4.35 4.48 1naiA1 LEU 215 HB2 0.14 0.00 -0.00 -0.04 1.64 1.74 1naiA1 LEU 215 HB3 0.06 0.09 0.12 -0.04 1.64 1.88 1naiA1 LEU 215 HG -0.17 -0.01 -0.68 -0.04 1.64 0.74 1naiA1 LEU 215 HD13 -0.23 -0.03 -0.01 -0.04 0.93 0.62 1naiA1 LEU 215 HD23 -0.11 -0.03 -0.11 -0.04 0.89 0.60 1naiA1 ALA 216 H -0.21 0.16 0.16 -0.55 8.40 7.97 1naiA1 ALA 216 HA -1.10 0.20 0.64 -0.75 4.34 3.33 1naiA1 ALA 216 HB3 -0.12 0.00 0.00 -0.04 1.41 1.26 1naiA1 ILE 217 H -0.48 0.67 0.33 -0.55 8.25 8.22 1naiA1 ILE 217 HA -0.08 0.10 0.86 -0.75 4.18 4.30 1naiA1 ILE 217 HB -0.31 0.01 0.12 -0.04 1.89 1.67 1naiA1 ILE 217 HG12 -0.21 -0.04 -0.12 -0.04 1.49 1.07 1naiA1 ILE 217 HG13 -0.34 0.13 -0.23 -0.04 1.21 0.72 1naiA1 ILE 217 HG23 0.12 -0.00 -0.13 -0.04 0.93 0.87 1naiA1 ILE 217 HD13 -0.68 -0.02 -0.13 -0.04 0.88 0.01 1naiA1 PHE 218 H 0.20 0.21 0.03 -0.55 8.34 8.23 1naiA1 PHE 218 HA 0.06 0.06 0.29 -0.75 4.62 4.28 1naiA1 PHE 218 HB2 0.02 0.00 0.14 -0.04 3.15 3.27 1naiA1 PHE 218 HB3 0.07 0.00 0.11 -0.04 3.06 3.19 1naiA1 PHE 218 HD2 -0.01 0.20 -0.11 -0.04 7.28 7.32 1naiA1 PHE 218 HE2 0.01 0.04 -0.03 -0.04 7.38 7.36 1naiA1 PHE 218 HZ 0.03 0.02 -0.02 -0.04 7.32 7.31 1naiA1 GLY 219 H 0.04 0.63 0.16 -0.55 8.43 8.70 1naiA1 GLY 219 HA2 -0.05 -0.06 0.53 -0.51 4.01 3.92 1naiA1 GLY 219 HA3 0.04 0.12 0.78 -0.51 4.01 4.44 1naiA1 ASN 220 H -0.14 0.15 0.23 -0.55 8.53 8.22 1naiA1 ASN 220 HA -0.04 0.19 0.81 -0.75 4.76 4.96 1naiA1 ASN 220 HB2 -0.66 0.05 0.16 -0.04 2.88 2.39 1naiA1 ASN 220 HB3 -0.95 -0.03 -0.02 -0.04 2.79 1.74 1naiA1 ASN 220 HD21 -0.22 0.00 -0.06 -0.04 7.03 6.71 1naiA1 ASN 220 HD22 -0.36 0.03 0.01 -0.04 7.74 7.38 1naiA1 ASP 221 H -0.24 -0.09 0.10 -0.55 8.40 7.62 1naiA1 ASP 221 HA -0.12 0.18 0.64 -0.75 4.63 4.57 1naiA1 ASP 221 HB2 -0.27 -0.23 0.21 -0.04 2.71 2.38 1naiA1 ASP 221 HB3 -0.38 0.05 -0.13 -0.04 2.70 2.21 1naiA1 TYR 222 H -0.04 0.31 -0.06 -0.55 8.29 7.96 1naiA1 TYR 222 HA 0.01 0.12 0.41 -0.75 4.56 4.35 1naiA1 TYR 222 HB2 0.02 -0.02 -0.32 -0.04 3.06 2.70 1naiA1 TYR 222 HB3 0.03 0.02 -0.04 -0.04 2.98 2.95 1naiA1 TYR 222 HD2 0.03 0.06 -0.08 -0.04 7.15 7.12 1naiA1 TYR 222 HE2 0.06 0.12 0.00 -0.04 6.85 6.99 1naiA1 PRO 223 HA 0.06 0.18 0.42 -0.51 4.44 4.59 1naiA1 PRO 223 HB2 0.08 0.00 0.21 -0.04 2.28 2.53 1naiA1 PRO 223 HB3 0.06 0.05 0.14 -0.04 2.02 2.24 1naiA1 PRO 223 HG2 0.12 0.00 0.07 -0.04 2.03 2.18 1naiA1 PRO 223 HG3 0.10 0.07 0.08 -0.04 2.03 2.24 1naiA1 PRO 223 HD2 0.35 0.03 0.14 -0.04 3.68 4.16 1naiA1 PRO 223 HD3 0.19 0.19 0.17 -0.04 3.65 4.16 1naiA1 THR 224 H 0.10 0.58 -0.73 -0.55 8.28 7.67 1naiA1 THR 224 HA 0.06 0.22 0.84 -0.75 4.39 4.75 1naiA1 THR 224 HB 0.04 -0.13 0.03 -0.04 4.32 4.21 1naiA1 THR 224 HG23 0.05 0.02 -0.25 -0.04 1.22 1.00 1naiA1 GLU 225 H 0.02 0.14 0.10 -0.55 8.60 8.32 1naiA1 GLU 225 HA 0.01 0.14 0.36 -0.75 4.29 4.06 1naiA1 GLU 225 HB2 0.00 0.05 0.12 -0.04 2.09 2.23 1naiA1 GLU 225 HB3 -0.00 -0.11 0.12 -0.04 1.99 1.96 1naiA1 GLU 225 HG2 0.00 0.06 -0.09 -0.04 2.34 2.27 1naiA1 GLU 225 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 1naiA1 ASP 226 H 0.02 -0.06 -0.23 -0.55 8.40 7.58 1naiA1 ASP 226 HA 0.01 0.39 1.10 -0.75 4.63 5.37 1naiA1 ASP 226 HB2 0.02 0.08 0.15 -0.04 2.71 2.92 1naiA1 ASP 226 HB3 0.01 0.01 -0.04 -0.04 2.70 2.64 1naiA1 GLY 227 H 0.04 0.07 -0.30 -0.55 8.43 7.69 1naiA1 GLY 227 HA2 0.05 0.29 0.22 -0.51 4.01 4.06 1naiA1 GLY 227 HA3 -0.01 0.33 0.50 -0.51 4.01 4.33 1naiA1 THR 228 H 0.07 -0.07 -0.40 -0.55 8.28 7.32 1naiA1 THR 228 HA 0.22 0.41 0.85 -0.75 4.39 5.10 1naiA1 THR 228 HB 0.11 0.01 0.16 -0.04 4.32 4.55 1naiA1 THR 228 HG23 0.17 0.09 -0.06 -0.04 1.22 1.38 1naiA1 GLY 229 H 0.11 0.17 0.15 -0.55 8.43 8.31 1naiA1 GLY 229 HA2 -0.21 0.31 0.53 -0.51 4.01 4.13 1naiA1 GLY 229 HA3 -0.11 0.05 0.33 -0.51 4.01 3.77 1naiA1 VAL 230 H -0.12 0.66 0.38 -0.55 8.24 8.61 1naiA1 VAL 230 HA -0.03 0.17 0.69 -0.75 4.13 4.20 1naiA1 VAL 230 HB 0.01 0.06 0.21 -0.04 2.12 2.35 1naiA1 VAL 230 HG13 -0.06 -0.02 -0.26 -0.04 0.97 0.59 1naiA1 VAL 230 HG23 -0.02 0.00 -0.15 -0.04 0.95 0.75 1naiA1 ARG 231 H -0.01 0.64 0.36 -0.55 8.46 8.89 1naiA1 ARG 231 HA -0.49 0.37 0.89 -0.75 4.34 4.36 1naiA1 ARG 231 HB2 -0.51 -0.01 -0.03 -0.04 1.90 1.31 1naiA1 ARG 231 HB3 -0.57 -0.06 0.14 -0.04 1.80 1.27 1naiA1 ARG 231 HG2 -0.27 -0.05 -0.80 -0.04 1.67 0.50 1naiA1 ARG 231 HG3 -0.15 -0.03 -0.14 -0.04 1.67 1.31 1naiA1 ARG 231 HD2 -0.39 -0.06 -0.01 -0.04 3.22 2.72 1naiA1 ARG 231 HD3 -1.20 0.08 0.07 -0.04 3.22 2.13 1naiA1 ASP 232 H -0.31 0.17 0.25 -0.55 8.40 7.97 1naiA1 ASP 232 HA -0.00 0.27 1.10 -0.75 4.63 5.24 1naiA1 ASP 232 HB2 0.30 0.00 0.16 -0.04 2.71 3.13 1naiA1 ASP 232 HB3 0.33 0.00 0.21 -0.04 2.70 3.20 1naiA1 TYR 233 H 0.17 0.27 0.25 -0.55 8.29 8.44 1naiA1 TYR 233 HA 0.13 0.35 1.12 -0.75 4.56 5.40 1naiA1 TYR 233 HB2 0.05 -0.04 0.08 -0.04 3.06 3.11 1naiA1 TYR 233 HB3 0.07 0.04 0.01 -0.04 2.98 3.05 1naiA1 TYR 233 HD2 0.03 0.05 -0.05 -0.04 7.15 7.14 1naiA1 TYR 233 HE2 -0.01 0.07 -0.03 -0.04 6.85 6.83 1naiA1 ILE 234 H 0.20 0.65 0.12 -0.55 8.25 8.67 1naiA1 ILE 234 HA 0.18 0.18 0.95 -0.75 4.18 4.74 1naiA1 ILE 234 HB 0.22 -0.09 -0.15 -0.04 1.89 1.82 1naiA1 ILE 234 HG12 0.16 0.08 -0.45 -0.04 1.49 1.24 1naiA1 ILE 234 HG13 0.22 -0.06 -0.04 -0.04 1.21 1.29 1naiA1 ILE 234 HG23 0.13 0.00 -0.24 -0.04 0.93 0.78 1naiA1 ILE 234 HD13 0.36 0.01 -0.37 -0.04 0.88 0.84 1naiA1 HIS 235 H 0.21 0.17 0.06 -0.55 8.41 8.31 1naiA1 HIS 235 HA 0.06 0.28 0.54 -0.75 4.63 4.76 1naiA1 HIS 235 HB2 0.04 0.08 0.06 -0.04 3.26 3.40 1naiA1 HIS 235 HB3 0.03 -0.16 0.12 -0.04 3.20 3.15 1naiA1 HIS 235 HD2 0.03 -0.01 -0.15 -0.04 6.97 6.80 1naiA1 HIS 235 HE1 -0.02 0.25 -0.09 -0.04 7.75 7.84 1naiA1 VAL 236 H -0.34 0.94 0.36 -0.55 8.24 8.65 1naiA1 VAL 236 HA -0.21 0.01 0.32 -0.75 4.13 3.50 1naiA1 VAL 236 HB -0.44 0.03 -0.10 -0.04 2.12 1.57 1naiA1 VAL 236 HG13 -0.64 0.02 -0.38 -0.04 0.97 -0.07 1naiA1 VAL 236 HG23 -0.87 0.01 -0.13 -0.04 0.95 -0.09 1naiA1 MET 237 H 0.83 0.09 -0.33 -0.55 8.47 8.52 1naiA1 MET 237 HA 0.07 0.14 0.35 -0.75 4.52 4.34 1naiA1 MET 237 HB2 -0.10 -0.08 0.00 -0.04 2.15 1.93 1naiA1 MET 237 HB3 -0.01 0.12 -0.03 -0.04 2.03 2.07 1naiA1 MET 237 HG2 0.24 -0.11 -0.20 -0.04 2.63 2.52 1naiA1 MET 237 HG3 0.02 0.09 -0.02 -0.04 2.56 2.61 1naiA1 MET 237 HE3 -0.04 0.04 -0.00 -0.04 2.10 2.05 1naiA1 ASP 238 H 0.19 0.13 -0.27 -0.55 8.40 7.91 1naiA1 ASP 238 HA 0.20 0.15 0.38 -0.75 4.63 4.61 1naiA1 ASP 238 HB2 0.21 0.05 0.11 -0.04 2.71 3.04 1naiA1 ASP 238 HB3 0.36 0.04 -0.10 -0.04 2.70 2.96 1naiA1 LEU 239 H 0.12 0.45 -0.23 -0.55 8.37 8.16 1naiA1 LEU 239 HA 0.05 0.02 0.28 -0.75 4.35 3.95 1naiA1 LEU 239 HB2 -0.06 -0.05 -0.13 -0.04 1.64 1.36 1naiA1 LEU 239 HB3 -0.17 0.11 0.04 -0.04 1.64 1.58 1naiA1 LEU 239 HG -0.31 0.06 -0.21 -0.04 1.64 1.14 1naiA1 LEU 239 HD13 -0.36 -0.01 -0.14 -0.04 0.93 0.39 1naiA1 LEU 239 HD23 -0.63 -0.02 -0.10 -0.04 0.89 0.10 1naiA1 ALA 240 H -0.03 0.61 -0.17 -0.55 8.40 8.27 1naiA1 ALA 240 HA -0.06 0.00 0.24 -0.75 4.34 3.76 1naiA1 ALA 240 HB3 0.01 0.04 -0.11 -0.04 1.41 1.30 1naiA1 ASP 241 H 0.15 0.39 -0.39 -0.55 8.40 8.01 1naiA1 ASP 241 HA 0.13 0.07 0.40 -0.75 4.63 4.48 1naiA1 ASP 241 HB2 0.32 -0.04 0.11 -0.04 2.71 3.06 1naiA1 ASP 241 HB3 0.26 0.02 -0.01 -0.04 2.70 2.93 1naiA1 GLY 242 H 0.15 0.57 -0.17 -0.55 8.43 8.43 1naiA1 GLY 242 HA2 -0.92 0.02 0.29 -0.51 4.01 2.90 1naiA1 GLY 242 HA3 -1.02 -0.03 0.22 -0.51 4.01 2.66 1naiA1 HIS 243 H 0.10 0.43 -0.44 -0.55 8.41 7.96 1naiA1 HIS 243 HA -0.15 -0.01 0.32 -0.75 4.63 4.03 1naiA1 HIS 243 HB2 0.02 0.15 0.07 -0.04 3.26 3.46 1naiA1 HIS 243 HB3 -0.00 -0.02 -0.12 -0.04 3.20 3.02 1naiA1 HIS 243 HD2 -0.31 -0.00 -0.18 -0.04 6.97 6.44 1naiA1 HIS 243 HE1 -0.24 -0.08 -0.17 -0.04 7.75 7.21 1naiA1 VAL 244 H 0.07 0.45 -0.12 -0.55 8.24 8.08 1naiA1 VAL 244 HA 0.00 0.03 0.38 -0.75 4.13 3.79 1naiA1 VAL 244 HB 0.07 0.07 0.12 -0.04 2.12 2.35 1naiA1 VAL 244 HG13 0.09 0.02 -0.14 -0.04 0.97 0.90 1naiA1 VAL 244 HG23 0.07 0.03 -0.10 -0.04 0.95 0.91 1naiA1 VAL 245 H -0.00 0.51 -0.12 -0.55 8.24 8.08 1naiA1 VAL 245 HA 0.01 0.06 0.36 -0.75 4.13 3.81 1naiA1 VAL 245 HB -0.08 -0.01 0.06 -0.04 2.12 2.05 1naiA1 VAL 245 HG13 0.01 0.01 -0.15 -0.04 0.97 0.80 1naiA1 VAL 245 HG23 0.15 0.04 -0.02 -0.04 0.95 1.09 1naiA1 ALA 246 H -0.18 0.52 -0.18 -0.55 8.40 8.02 1naiA1 ALA 246 HA -0.17 0.03 0.32 -0.75 4.34 3.77 1naiA1 ALA 246 HB3 -0.22 -0.00 0.01 -0.04 1.41 1.15 1naiA1 MET 247 H -0.09 0.45 -0.36 -0.55 8.47 7.92 1naiA1 MET 247 HA -0.07 -0.03 0.32 -0.75 4.52 3.99 1naiA1 MET 247 HB2 -0.09 -0.09 -0.01 -0.04 2.15 1.92 1naiA1 MET 247 HB3 -0.09 0.13 0.10 -0.04 2.03 2.13 1naiA1 MET 247 HG2 -0.12 0.08 -0.37 -0.04 2.63 2.18 1naiA1 MET 247 HG3 -0.10 -0.11 -0.14 -0.04 2.56 2.17 1naiA1 MET 247 HE3 -0.73 0.03 -0.14 -0.04 2.10 1.22 1naiA1 GLU 248 H -0.03 0.64 -0.00 -0.55 8.60 8.66 1naiA1 GLU 248 HA 0.00 0.05 0.47 -0.75 4.29 4.06 1naiA1 GLU 248 HB2 0.03 -0.01 0.10 -0.04 2.09 2.17 1naiA1 GLU 248 HB3 0.06 -0.03 0.01 -0.04 1.99 1.99 1naiA1 GLU 248 HG2 0.21 0.01 -0.00 -0.04 2.34 2.52 1naiA1 GLU 248 HG3 0.04 0.12 0.07 -0.04 2.34 2.52 1naiA1 LYS 249 H -0.04 0.84 0.00 -0.55 8.42 8.68 1naiA1 LYS 249 HA -0.02 0.10 0.53 -0.75 4.32 4.18 1naiA1 LYS 249 HB2 -0.07 -0.02 0.01 -0.04 1.87 1.75 1naiA1 LYS 249 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.73 1naiA1 LYS 249 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.36 1naiA1 LYS 249 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 1naiA1 LYS 249 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.59 1naiA1 LYS 249 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 1naiA1 LYS 249 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 1naiA1 LYS 249 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 1naiA1 LEU 250 H -0.06 0.44 -0.28 -0.55 8.37 7.92 1naiA1 LEU 250 HA -0.13 0.23 0.95 -0.75 4.35 4.64 1naiA1 LEU 250 HB2 -0.05 0.07 -0.01 -0.04 1.64 1.60 1naiA1 LEU 250 HB3 -0.26 -0.05 0.02 -0.04 1.64 1.31 1naiA1 LEU 250 HG -0.12 -0.04 -0.18 -0.04 1.64 1.26 1naiA1 LEU 250 HD13 0.03 -0.05 -0.09 -0.04 0.93 0.78 1naiA1 LEU 250 HD23 -0.39 0.01 -0.14 -0.04 0.89 0.33 1naiA1 ALA 251 H -0.03 0.32 -0.22 -0.55 8.40 7.92 1naiA1 ALA 251 HA -0.01 -0.11 0.42 -0.75 4.34 3.89 1naiA1 ALA 251 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1naiA1 ASN 252 H -0.00 0.07 0.20 -0.55 8.53 8.25 1naiA1 ASN 252 HA -0.00 0.01 0.34 -0.75 4.76 4.36 1naiA1 ASN 252 HB2 -0.00 0.14 0.00 -0.04 2.88 2.98 1naiA1 ASN 252 HB3 -0.00 -0.06 0.19 -0.04 2.79 2.88 1naiA1 ASN 252 HD21 -0.02 -0.02 -0.09 -0.04 7.03 6.86 1naiA1 ASN 252 HD22 -0.01 0.08 -0.18 -0.04 7.74 7.59 1naiA1 LYS 253 H 0.04 0.56 -0.37 -0.55 8.42 8.11 1naiA1 LYS 253 HA 0.05 0.12 0.88 -0.75 4.32 4.62 1naiA1 LYS 253 HB2 -0.06 0.07 0.16 -0.04 1.87 2.00 1naiA1 LYS 253 HB3 0.04 -0.07 0.02 -0.04 1.79 1.73 1naiA1 LYS 253 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.37 1naiA1 LYS 253 HG3 -0.01 0.15 -0.17 -0.04 1.46 1.38 1naiA1 LYS 253 HD2 -0.01 -0.07 0.01 -0.04 1.69 1.58 1naiA1 LYS 253 HD3 -0.06 0.18 0.07 -0.04 1.68 1.82 1naiA1 LYS 253 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.84 1naiA1 LYS 253 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1naiA1 PRO 254 HA 0.13 0.15 0.24 -0.51 4.44 4.45 1naiA1 PRO 254 HB2 0.07 -0.11 0.01 -0.04 2.28 2.21 1naiA1 PRO 254 HB3 0.08 0.30 0.09 -0.04 2.02 2.45 1naiA1 PRO 254 HG2 0.05 -0.08 0.08 -0.04 2.03 2.04 1naiA1 PRO 254 HG3 0.05 0.07 0.04 -0.04 2.03 2.16 1naiA1 PRO 254 HD2 0.07 -0.01 0.21 -0.04 3.68 3.91 1naiA1 PRO 254 HD3 0.06 0.47 0.04 -0.04 3.65 4.18 1naiA1 GLY 255 H 0.05 0.58 0.37 -0.55 8.43 8.88 1naiA1 GLY 255 HA2 -0.08 -0.03 0.32 -0.51 4.01 3.72 1naiA1 GLY 255 HA3 -0.14 0.15 0.80 -0.51 4.01 4.30 1naiA1 VAL 256 H -0.21 0.16 0.13 -0.55 8.24 7.77 1naiA1 VAL 256 HA -0.20 0.31 0.92 -0.75 4.13 4.40 1naiA1 VAL 256 HB -0.11 -0.03 0.19 -0.04 2.12 2.12 1naiA1 VAL 256 HG13 -0.07 -0.03 -0.13 -0.04 0.97 0.70 1naiA1 VAL 256 HG23 -0.08 0.00 -0.09 -0.04 0.95 0.74 1naiA1 HIS 257 H -0.20 0.91 0.27 -0.55 8.41 8.84 1naiA1 HIS 257 HA -0.13 0.11 0.83 -0.75 4.63 4.68 1naiA1 HIS 257 HB2 0.13 -0.11 0.07 -0.04 3.26 3.31 1naiA1 HIS 257 HB3 0.10 -0.01 -0.06 -0.04 3.20 3.19 1naiA1 HIS 257 HD2 0.08 -0.13 -0.30 -0.04 6.97 6.58 1naiA1 HIS 257 HE1 0.04 0.15 -0.33 -0.04 7.75 7.57 1naiA1 ILE 258 H -0.24 0.24 0.15 -0.55 8.25 7.86 1naiA1 ILE 258 HA -0.07 0.20 0.97 -0.75 4.18 4.53 1naiA1 ILE 258 HB -0.13 -0.02 0.12 -0.04 1.89 1.82 1naiA1 ILE 258 HG12 -0.06 -0.02 -0.17 -0.04 1.49 1.20 1naiA1 ILE 258 HG13 -0.10 0.10 -0.14 -0.04 1.21 1.03 1naiA1 ILE 258 HG23 -0.06 -0.02 -0.08 -0.04 0.93 0.72 1naiA1 ILE 258 HD13 -0.07 0.01 -0.03 -0.04 0.88 0.75 1naiA1 TYR 259 H 0.05 0.66 0.33 -0.55 8.29 8.79 1naiA1 TYR 259 HA 0.02 0.10 0.96 -0.75 4.56 4.88 1naiA1 TYR 259 HB2 -0.09 0.01 -0.05 -0.04 3.06 2.88 1naiA1 TYR 259 HB3 -0.07 0.01 -0.19 -0.04 2.98 2.68 1naiA1 TYR 259 HD2 0.00 -0.09 -0.21 -0.04 7.15 6.82 1naiA1 TYR 259 HE2 0.02 0.06 -0.23 -0.04 6.85 6.65 1naiA1 ASN 260 H 0.16 0.11 0.16 -0.55 8.53 8.41 1naiA1 ASN 260 HA 0.08 0.15 0.69 -0.75 4.76 4.93 1naiA1 ASN 260 HB2 0.14 0.04 0.16 -0.04 2.88 3.17 1naiA1 ASN 260 HB3 0.14 -0.10 -0.18 -0.04 2.79 2.61 1naiA1 ASN 260 HD21 -0.01 -0.04 -0.22 -0.04 7.03 6.72 1naiA1 ASN 260 HD22 0.03 0.34 0.23 -0.04 7.74 8.29 1naiA1 LEU 261 H 0.09 0.73 0.18 -0.55 8.37 8.82 1naiA1 LEU 261 HA -0.04 0.18 0.79 -0.75 4.35 4.53 1naiA1 LEU 261 HB2 0.05 -0.04 -0.06 -0.04 1.64 1.55 1naiA1 LEU 261 HB3 -0.21 -0.04 -0.11 -0.04 1.64 1.23 1naiA1 LEU 261 HG -0.18 0.03 -0.29 -0.04 1.64 1.17 1naiA1 LEU 261 HD13 -0.51 0.02 -0.19 -0.04 0.93 0.21 1naiA1 LEU 261 HD23 -0.93 0.07 -0.24 -0.04 0.89 -0.25 1naiA1 GLY 262 H 0.50 0.43 0.06 -0.55 8.43 8.87 1naiA1 GLY 262 HA2 0.29 0.04 0.33 -0.51 4.01 4.16 1naiA1 GLY 262 HA3 0.27 -0.05 0.28 -0.51 4.01 4.00 1naiA1 ALA 263 H 0.19 0.14 0.12 -0.55 8.40 8.30 1naiA1 ALA 263 HA 0.07 0.14 0.66 -0.75 4.34 4.46 1naiA1 ALA 263 HB3 0.07 0.03 0.18 -0.04 1.41 1.64 1naiA1 GLY 264 H 0.20 -0.06 -0.11 -0.55 8.43 7.92 1naiA1 GLY 264 HA2 0.27 0.36 0.37 -0.51 4.01 4.50 1naiA1 GLY 264 HA3 0.13 0.14 0.62 -0.51 4.01 4.39 1naiA1 VAL 265 H -0.03 0.03 -0.13 -0.55 8.24 7.57 1naiA1 VAL 265 HA -0.85 0.23 0.77 -0.75 4.13 3.53 1naiA1 VAL 265 HB -0.34 0.04 0.07 -0.04 2.12 1.85 1naiA1 VAL 265 HG13 -0.11 0.04 -0.29 -0.04 0.97 0.57 1naiA1 VAL 265 HG23 -0.10 -0.03 -0.21 -0.04 0.95 0.56 1naiA1 GLY 266 H -1.05 0.20 0.11 -0.55 8.43 7.14 1naiA1 GLY 266 HA2 -0.17 0.22 0.81 -0.51 4.01 4.35 1naiA1 GLY 266 HA3 -0.46 0.01 0.13 -0.51 4.01 3.18 1naiA1 ASN 267 H 0.01 0.80 0.44 -0.55 8.53 9.23 1naiA1 ASN 267 HA -0.06 0.13 0.79 -0.75 4.76 4.86 1naiA1 ASN 267 HB2 0.17 -0.02 0.08 -0.04 2.88 3.07 1naiA1 ASN 267 HB3 -0.01 0.00 0.02 -0.04 2.79 2.75 1naiA1 ASN 267 HD21 -0.05 0.01 0.02 -0.04 7.03 6.97 1naiA1 ASN 267 HD22 -0.05 -0.06 0.10 -0.04 7.74 7.69 1naiA1 SER 268 H -0.03 0.10 0.13 -0.55 8.46 8.11 1naiA1 SER 268 HA 0.01 0.45 0.63 -0.75 4.49 4.82 1naiA1 SER 268 HB2 0.01 0.02 -0.05 -0.04 3.95 3.89 1naiA1 SER 268 HB3 -0.01 0.06 0.03 -0.04 3.93 3.96 1naiA1 VAL 269 H 0.01 0.25 0.11 -0.55 8.24 8.06 1naiA1 VAL 269 HA -0.03 0.10 0.41 -0.75 4.13 3.86 1naiA1 VAL 269 HB -0.01 -0.01 0.12 -0.04 2.12 2.18 1naiA1 VAL 269 HG13 -0.10 0.01 -0.08 -0.04 0.97 0.76 1naiA1 VAL 269 HG23 0.03 0.06 0.11 -0.04 0.95 1.11 1naiA1 LEU 270 H -0.04 0.10 -0.09 -0.55 8.37 7.79 1naiA1 LEU 270 HA -0.20 0.13 0.35 -0.75 4.35 3.88 1naiA1 LEU 270 HB2 -0.02 -0.08 0.04 -0.04 1.64 1.54 1naiA1 LEU 270 HB3 -0.04 0.09 -0.04 -0.04 1.64 1.60 1naiA1 LEU 270 HG -0.00 -0.07 0.02 -0.04 1.64 1.55 1naiA1 LEU 270 HD13 0.10 0.04 0.00 -0.04 0.93 1.03 1naiA1 LEU 270 HD23 -0.35 0.02 -0.03 -0.04 0.89 0.49 1naiA1 ASP 271 H -0.05 -0.02 -0.42 -0.55 8.40 7.37 1naiA1 ASP 271 HA -0.04 0.10 0.34 -0.75 4.63 4.27 1naiA1 ASP 271 HB2 -0.05 0.15 0.06 -0.04 2.71 2.83 1naiA1 ASP 271 HB3 -0.05 0.03 -0.03 -0.04 2.70 2.61 1naiA1 VAL 272 H -0.10 0.45 -0.30 -0.55 8.24 7.74 1naiA1 VAL 272 HA -0.12 -0.01 0.45 -0.75 4.13 3.70 1naiA1 VAL 272 HB -0.19 0.13 0.13 -0.04 2.12 2.15 1naiA1 VAL 272 HG13 -0.23 -0.02 -0.12 -0.04 0.97 0.56 1naiA1 VAL 272 HG23 -0.54 0.03 -0.05 -0.04 0.95 0.35 1naiA1 VAL 273 H -0.10 0.61 -0.01 -0.55 8.24 8.18 1naiA1 VAL 273 HA -0.01 0.04 0.42 -0.75 4.13 3.82 1naiA1 VAL 273 HB -0.17 0.02 0.16 -0.04 2.12 2.09 1naiA1 VAL 273 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 1naiA1 VAL 273 HG23 -0.18 0.02 -0.04 -0.04 0.95 0.71 1naiA1 ASN 274 H -0.04 0.80 -0.08 -0.55 8.53 8.66 1naiA1 ASN 274 HA 0.01 0.02 0.39 -0.75 4.76 4.44 1naiA1 ASN 274 HB2 -0.02 0.02 0.08 -0.04 2.88 2.92 1naiA1 ASN 274 HB3 -0.01 -0.01 0.03 -0.04 2.79 2.76 1naiA1 ASN 274 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 1naiA1 ASN 274 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.58 1naiA1 ALA 275 H -0.01 0.46 -0.29 -0.55 8.40 8.01 1naiA1 ALA 275 HA -0.03 0.01 0.40 -0.75 4.34 3.97 1naiA1 ALA 275 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 1naiA1 PHE 276 H 0.12 0.50 -0.21 -0.55 8.34 8.20 1naiA1 PHE 276 HA -0.06 -0.01 0.53 -0.75 4.62 4.33 1naiA1 PHE 276 HB2 -0.04 -0.01 0.10 -0.04 3.15 3.16 1naiA1 PHE 276 HB3 -0.05 0.08 0.06 -0.04 3.06 3.10 1naiA1 PHE 276 HD2 -0.05 -0.02 -0.11 -0.04 7.28 7.06 1naiA1 PHE 276 HE2 0.09 0.01 -0.01 -0.04 7.38 7.43 1naiA1 PHE 276 HZ 0.49 0.05 -0.06 -0.04 7.32 7.76 1naiA1 SER 277 H 0.07 0.66 0.04 -0.55 8.46 8.68 1naiA1 SER 277 HA -0.03 0.23 0.40 -0.75 4.49 4.33 1naiA1 SER 277 HB2 -0.01 0.04 0.08 -0.04 3.95 4.02 1naiA1 SER 277 HB3 -0.02 -0.02 -0.15 -0.04 3.93 3.70 1naiA1 LYS 278 H -0.07 0.44 -0.34 -0.55 8.42 7.89 1naiA1 LYS 278 HA -0.10 0.02 0.39 -0.75 4.32 3.87 1naiA1 LYS 278 HB2 -0.06 0.04 0.10 -0.04 1.87 1.91 1naiA1 LYS 278 HB3 -0.08 0.11 0.15 -0.04 1.79 1.93 1naiA1 LYS 278 HG2 -0.07 0.00 -0.09 -0.04 1.46 1.26 1naiA1 LYS 278 HG3 -0.06 -0.00 0.03 -0.04 1.46 1.39 1naiA1 LYS 278 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.58 1naiA1 LYS 278 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1naiA1 LYS 278 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.87 1naiA1 LYS 278 HE3 -0.05 0.02 -0.00 -0.04 2.99 2.92 1naiA1 ALA 279 H -0.26 0.35 -0.07 -0.55 8.40 7.87 1naiA1 ALA 279 HA -0.20 0.01 0.40 -0.75 4.34 3.79 1naiA1 ALA 279 HB3 -0.41 -0.03 -0.02 -0.04 1.41 0.91 1naiA1 CYS 280 H -0.66 0.54 -0.15 -0.55 8.50 7.68 1naiA1 CYS 280 HA -1.82 0.16 0.79 -0.75 4.58 2.95 1naiA1 CYS 280 HB2 -2.71 0.01 0.09 -0.04 2.97 0.32 1naiA1 CYS 280 HB3 -1.61 -0.10 0.02 -0.04 2.97 1.24 1naiA1 GLY 281 H -0.32 0.24 -0.38 -0.55 8.43 7.42 1naiA1 GLY 281 HA2 -0.14 -0.04 0.28 -0.51 4.01 3.60 1naiA1 GLY 281 HA3 -0.14 0.02 0.35 -0.51 4.01 3.73 1naiA1 LYS 282 H -0.19 0.41 -0.06 -0.55 8.42 8.03 1naiA1 LYS 282 HA -0.06 0.02 0.49 -0.75 4.32 4.02 1naiA1 LYS 282 HB2 -0.04 -0.04 0.07 -0.04 1.87 1.81 1naiA1 LYS 282 HB3 -0.07 0.22 -0.31 -0.04 1.79 1.59 1naiA1 LYS 282 HG2 -0.20 0.02 -0.27 -0.04 1.46 0.97 1naiA1 LYS 282 HG3 -0.08 -0.05 -0.35 -0.04 1.46 0.95 1naiA1 LYS 282 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 1naiA1 LYS 282 HD3 -0.02 0.04 -0.07 -0.04 1.68 1.58 1naiA1 LYS 282 HE2 0.02 0.10 0.04 -0.04 2.99 3.11 1naiA1 LYS 282 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.85 1naiA1 PRO 283 HA -0.00 -0.07 0.38 -0.51 4.44 4.23 1naiA1 PRO 283 HB2 -0.02 0.04 -0.12 -0.04 2.28 2.14 1naiA1 PRO 283 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.00 1naiA1 PRO 283 HG2 -0.02 0.05 0.06 -0.04 2.03 2.08 1naiA1 PRO 283 HG3 -0.02 0.02 0.07 -0.04 2.03 2.05 1naiA1 PRO 283 HD2 -0.03 0.17 0.13 -0.04 3.68 3.91 1naiA1 PRO 283 HD3 -0.03 0.14 0.19 -0.04 3.65 3.90 1naiA1 VAL 284 H 0.05 0.02 0.18 -0.55 8.24 7.94 1naiA1 VAL 284 HA 0.04 0.20 0.59 -0.75 4.13 4.20 1naiA1 VAL 284 HB 0.10 -0.12 0.11 -0.04 2.12 2.18 1naiA1 VAL 284 HG13 0.07 -0.01 -0.20 -0.04 0.97 0.79 1naiA1 VAL 284 HG23 0.10 0.02 -0.04 -0.04 0.95 0.98 1naiA1 ASN 285 H 0.03 0.26 0.15 -0.55 8.53 8.42 1naiA1 ASN 285 HA -0.09 0.04 0.55 -0.75 4.76 4.50 1naiA1 ASN 285 HB2 -0.01 0.08 0.17 -0.04 2.88 3.08 1naiA1 ASN 285 HB3 0.03 0.12 0.25 -0.04 2.79 3.15 1naiA1 ASN 285 HD21 -0.01 -0.13 -0.11 -0.04 7.03 6.74 1naiA1 ASN 285 HD22 0.01 0.60 0.07 -0.04 7.74 8.38 1naiA1 TYR 286 H -0.34 0.32 0.29 -0.55 8.29 8.01 1naiA1 TYR 286 HA -0.04 -0.00 0.75 -0.75 4.56 4.52 1naiA1 TYR 286 HB2 -0.27 0.07 0.11 -0.04 3.06 2.93 1naiA1 TYR 286 HB3 -0.11 -0.00 -0.20 -0.04 2.98 2.62 1naiA1 TYR 286 HD2 -0.35 0.09 -0.28 -0.04 7.15 6.56 1naiA1 TYR 286 HE2 -0.17 -0.01 -0.07 -0.04 6.85 6.56 1naiA1 HIS 287 H -0.27 0.79 0.38 -0.55 8.41 8.77 1naiA1 HIS 287 HA -0.18 0.12 0.61 -0.75 4.63 4.43 1naiA1 HIS 287 HB2 -0.05 -0.01 0.13 -0.04 3.26 3.30 1naiA1 HIS 287 HB3 -0.08 0.08 -0.09 -0.04 3.20 3.07 1naiA1 HIS 287 HD2 -0.07 0.26 -0.31 -0.04 6.97 6.80 1naiA1 HIS 287 HE1 0.01 0.06 -0.34 -0.04 7.75 7.43 1naiA1 PHE 288 H 0.14 0.18 0.18 -0.55 8.34 8.30 1naiA1 PHE 288 HA -0.14 0.11 1.01 -0.75 4.62 4.85 1naiA1 PHE 288 HB2 0.01 -0.00 0.10 -0.04 3.15 3.22 1naiA1 PHE 288 HB3 -0.05 0.06 0.06 -0.04 3.06 3.10 1naiA1 PHE 288 HD2 0.01 0.06 -0.01 -0.04 7.28 7.30 1naiA1 PHE 288 HE2 0.06 -0.02 -0.04 -0.04 7.38 7.33 1naiA1 PHE 288 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.29 1naiA1 ALA 289 H -0.12 0.74 0.34 -0.55 8.40 8.81 1naiA1 ALA 289 HA -0.14 0.18 0.66 -0.75 4.34 4.28 1naiA1 ALA 289 HB3 -0.96 0.00 -0.12 -0.04 1.41 0.29 1naiA1 PRO 290 HA -0.00 0.08 1.00 -0.51 4.44 5.00 1naiA1 PRO 290 HB2 0.06 0.09 0.00 -0.04 2.28 2.40 1naiA1 PRO 290 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1naiA1 PRO 290 HG2 0.05 0.07 0.03 -0.04 2.03 2.14 1naiA1 PRO 290 HG3 0.01 0.07 -0.04 -0.04 2.03 2.03 1naiA1 PRO 290 HD2 -0.01 0.13 0.18 -0.04 3.68 3.93 1naiA1 PRO 290 HD3 -0.05 0.17 0.05 -0.04 3.65 3.78 1naiA1 ARG 291 H 0.03 0.06 0.08 -0.55 8.46 8.08 1naiA1 ARG 291 HA 0.28 0.02 0.09 -0.75 4.34 3.98 1naiA1 ARG 291 HB2 0.09 0.02 0.07 -0.04 1.90 2.03 1naiA1 ARG 291 HB3 0.19 0.10 0.01 -0.04 1.80 2.06 1naiA1 ARG 291 HG2 -0.16 -0.10 0.15 -0.04 1.67 1.52 1naiA1 ARG 291 HG3 -0.05 -0.03 0.14 -0.04 1.67 1.68 1naiA1 ARG 291 HD2 -0.09 0.04 0.01 -0.04 3.22 3.14 1naiA1 ARG 291 HD3 -0.14 0.08 -0.00 -0.04 3.22 3.12 1naiA1 ARG 292 H 0.29 0.06 0.08 -0.55 8.46 8.34 1naiA1 ARG 292 HA -0.25 0.10 0.44 -0.75 4.34 3.88 1naiA1 ARG 292 HB2 -0.98 0.03 0.12 -0.04 1.90 1.03 1naiA1 ARG 292 HB3 -0.10 -0.03 0.13 -0.04 1.80 1.76 1naiA1 ARG 292 HG2 -0.09 -0.02 -0.32 -0.04 1.67 1.20 1naiA1 ARG 292 HG3 -0.24 -0.05 0.04 -0.04 1.67 1.38 1naiA1 ARG 292 HD2 -0.18 -0.00 0.01 -0.04 3.22 3.00 1naiA1 ARG 292 HD3 -0.28 0.01 0.02 -0.04 3.22 2.94 1naiA1 GLU 293 H -0.12 0.11 0.16 -0.55 8.60 8.21 1naiA1 GLU 293 HA 0.01 0.08 0.52 -0.75 4.29 4.15 1naiA1 GLU 293 HB2 -0.05 -0.02 0.19 -0.04 2.09 2.17 1naiA1 GLU 293 HB3 -0.02 0.01 0.06 -0.04 1.99 1.99 1naiA1 GLU 293 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 1naiA1 GLU 293 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 1naiA1 GLY 294 H 0.04 0.23 0.22 -0.55 8.43 8.36 1naiA1 GLY 294 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 1naiA1 GLY 294 HA3 0.02 0.10 0.69 -0.51 4.01 4.32 1naiA1 ASP 295 H 0.06 0.29 -0.21 -0.55 8.40 7.99 1naiA1 ASP 295 HA 0.08 0.02 0.49 -0.75 4.63 4.46 1naiA1 ASP 295 HB2 0.11 0.17 0.03 -0.04 2.71 2.98 1naiA1 ASP 295 HB3 0.06 0.05 -0.08 -0.04 2.70 2.70 1naiA1 LEU 296 H 0.13 0.07 0.12 -0.55 8.37 8.15 1naiA1 LEU 296 HA 0.06 0.21 0.72 -0.75 4.35 4.59 1naiA1 LEU 296 HB2 0.30 -0.07 -0.08 -0.04 1.64 1.74 1naiA1 LEU 296 HB3 0.10 0.05 0.01 -0.04 1.64 1.76 1naiA1 LEU 296 HG 0.05 0.01 -0.14 -0.04 1.64 1.52 1naiA1 LEU 296 HD13 -0.13 0.01 -0.07 -0.04 0.93 0.70 1naiA1 LEU 296 HD23 0.04 0.02 -0.07 -0.04 0.89 0.84 1naiA1 PRO 297 HA -0.94 0.03 0.31 -0.51 4.44 3.33 1naiA1 PRO 297 HB2 -0.01 0.06 -0.12 -0.04 2.28 2.17 1naiA1 PRO 297 HB3 0.07 -0.03 0.05 -0.04 2.02 2.07 1naiA1 PRO 297 HG2 0.05 0.10 0.08 -0.04 2.03 2.22 1naiA1 PRO 297 HG3 0.14 0.06 0.09 -0.04 2.03 2.27 1naiA1 PRO 297 HD2 0.05 0.13 0.15 -0.04 3.68 3.97 1naiA1 PRO 297 HD3 0.07 0.16 0.20 -0.04 3.65 4.04 1naiA1 ALA 298 H 0.02 0.25 -0.07 -0.55 8.40 8.05 1naiA1 ALA 298 HA -0.14 0.30 0.66 -0.75 4.34 4.41 1naiA1 ALA 298 HB3 0.11 0.01 -0.14 -0.04 1.41 1.35 1naiA1 TYR 299 H -0.27 0.57 0.19 -0.55 8.29 8.23 1naiA1 TYR 299 HA -0.40 0.11 0.44 -0.75 4.56 3.95 1naiA1 TYR 299 HB2 -0.70 -0.03 0.07 -0.04 3.06 2.36 1naiA1 TYR 299 HB3 -0.26 0.26 0.02 -0.04 2.98 2.96 1naiA1 TYR 299 HD2 -0.50 -0.02 -0.35 -0.04 7.15 6.25 1naiA1 TYR 299 HE2 -0.70 -0.08 -0.06 -0.04 6.85 5.97 1naiA1 TRP 300 H -0.60 0.35 0.17 -0.55 7.97 7.34 1naiA1 TRP 300 HA 0.03 0.02 0.43 -0.75 4.62 4.34 1naiA1 TRP 300 HB2 0.03 -0.12 -0.07 -0.04 3.23 3.03 1naiA1 TRP 300 HB3 -0.09 0.08 -0.34 -0.04 3.23 2.84 1naiA1 TRP 300 HD1 0.01 0.27 -0.47 -0.04 7.22 6.99 1naiA1 TRP 300 HE1 -0.02 0.13 -0.11 -0.04 10.20 10.17 1naiA1 TRP 300 HE3 -0.14 -0.06 -0.64 -0.04 7.59 6.71 1naiA1 TRP 300 HZ2 -0.02 0.09 -0.09 -0.04 7.44 7.38 1naiA1 TRP 300 HZ3 -0.07 0.02 -0.23 -0.04 7.13 6.81 1naiA1 TRP 300 HH2 -0.03 0.07 -0.12 -0.04 7.19 7.08 1naiA1 ALA 301 H 0.48 0.03 0.06 -0.55 8.40 8.42 1naiA1 ALA 301 HA 0.08 0.20 0.69 -0.75 4.34 4.55 1naiA1 ALA 301 HB3 0.25 -0.02 -0.14 -0.04 1.41 1.46 1naiA1 ASP 302 H -0.03 0.76 0.23 -0.55 8.40 8.81 1naiA1 ASP 302 HA 0.13 0.16 0.78 -0.75 4.63 4.95 1naiA1 ASP 302 HB2 -0.10 0.09 -0.15 -0.04 2.71 2.51 1naiA1 ASP 302 HB3 -0.09 0.02 0.12 -0.04 2.70 2.71 1naiA1 ALA 303 H 0.15 0.26 -0.01 -0.55 8.40 8.26 1naiA1 ALA 303 HA 0.18 0.21 0.97 -0.75 4.34 4.94 1naiA1 ALA 303 HB3 0.28 0.01 -0.02 -0.04 1.41 1.64 1naiA1 SER 304 H 0.10 0.14 -0.21 -0.55 8.46 7.94 1naiA1 SER 304 HA 0.09 0.14 0.42 -0.75 4.49 4.39 1naiA1 SER 304 HB2 0.07 -0.01 0.04 -0.04 3.95 4.01 1naiA1 SER 304 HB3 0.07 0.09 0.02 -0.04 3.93 4.06 1naiA1 LYS 305 H 0.12 0.07 -0.12 -0.55 8.42 7.94 1naiA1 LYS 305 HA 0.14 0.12 0.44 -0.75 4.32 4.27 1naiA1 LYS 305 HB2 0.09 -0.02 0.13 -0.04 1.87 2.03 1naiA1 LYS 305 HB3 0.18 -0.06 0.15 -0.04 1.79 2.02 1naiA1 LYS 305 HG2 0.37 0.04 -0.16 -0.04 1.46 1.66 1naiA1 LYS 305 HG3 0.12 0.03 0.06 -0.04 1.46 1.63 1naiA1 LYS 305 HD2 -0.02 -0.10 0.06 -0.04 1.69 1.59 1naiA1 LYS 305 HD3 -0.10 0.06 0.13 -0.04 1.68 1.73 1naiA1 LYS 305 HE2 -0.45 0.02 -0.01 -0.04 2.99 2.50 1naiA1 LYS 305 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.89 1naiA1 ALA 306 H 0.25 0.09 -0.18 -0.55 8.40 8.01 1naiA1 ALA 306 HA -0.07 0.08 0.39 -0.75 4.34 3.99 1naiA1 ALA 306 HB3 0.21 0.03 0.05 -0.04 1.41 1.67 1naiA1 ASP 307 H 0.19 0.21 -0.20 -0.55 8.40 8.06 1naiA1 ASP 307 HA 0.10 0.14 0.37 -0.75 4.63 4.48 1naiA1 ASP 307 HB2 0.09 0.05 0.19 -0.04 2.71 2.99 1naiA1 ASP 307 HB3 0.08 0.07 0.22 -0.04 2.70 3.02 1naiA1 ARG 308 H 0.10 0.54 -0.06 -0.55 8.46 8.49 1naiA1 ARG 308 HA 0.05 0.04 0.40 -0.75 4.34 4.08 1naiA1 ARG 308 HB2 0.07 -0.03 0.13 -0.04 1.90 2.03 1naiA1 ARG 308 HB3 0.10 0.02 0.23 -0.04 1.80 2.12 1naiA1 ARG 308 HG2 0.06 -0.08 -0.01 -0.04 1.67 1.60 1naiA1 ARG 308 HG3 0.07 0.05 -0.15 -0.04 1.67 1.60 1naiA1 ARG 308 HD2 0.05 0.06 0.03 -0.04 3.22 3.32 1naiA1 ARG 308 HD3 0.04 -0.05 0.02 -0.04 3.22 3.19 1naiA1 GLU 309 H 0.13 0.77 0.11 -0.55 8.60 9.07 1naiA1 GLU 309 HA 0.08 0.13 0.64 -0.75 4.29 4.39 1naiA1 GLU 309 HB2 0.31 0.01 0.05 -0.04 2.09 2.42 1naiA1 GLU 309 HB3 0.20 0.02 -0.02 -0.04 1.99 2.15 1naiA1 GLU 309 HG2 0.11 0.02 -0.02 -0.04 2.34 2.41 1naiA1 GLU 309 HG3 0.15 -0.05 0.08 -0.04 2.34 2.48 1naiA1 LEU 310 H 0.02 0.46 -0.01 -0.55 8.37 8.29 1naiA1 LEU 310 HA -0.03 0.25 0.88 -0.75 4.35 4.69 1naiA1 LEU 310 HB2 -0.10 0.03 0.08 -0.04 1.64 1.61 1naiA1 LEU 310 HB3 -0.06 -0.05 -0.03 -0.04 1.64 1.45 1naiA1 LEU 310 HG -0.56 -0.06 -0.22 -0.04 1.64 0.76 1naiA1 LEU 310 HD13 -0.76 -0.04 -0.11 -0.04 0.93 -0.02 1naiA1 LEU 310 HD23 -0.16 0.06 -0.14 -0.04 0.89 0.60 1naiA1 ASN 311 H 0.06 0.24 -0.24 -0.55 8.53 8.04 1naiA1 ASN 311 HA 0.04 0.23 0.41 -0.75 4.76 4.69 1naiA1 ASN 311 HB2 0.03 -0.01 -0.29 -0.04 2.88 2.57 1naiA1 ASN 311 HB3 0.04 0.12 0.16 -0.04 2.79 3.07 1naiA1 ASN 311 HD21 0.00 -0.08 0.03 -0.04 7.03 6.94 1naiA1 ASN 311 HD22 0.02 0.03 0.04 -0.04 7.74 7.78 1naiA1 TRP 312 H 0.22 0.31 -0.28 -0.55 7.97 7.67 1naiA1 TRP 312 HA -0.03 0.22 0.95 -0.75 4.62 5.02 1naiA1 TRP 312 HB2 -0.07 0.15 -0.22 -0.04 3.23 3.05 1naiA1 TRP 312 HB3 -0.09 -0.07 -0.16 -0.04 3.23 2.87 1naiA1 TRP 312 HD1 -0.02 0.10 -0.20 -0.04 7.22 7.06 1naiA1 TRP 312 HE1 0.00 0.06 -0.06 -0.04 10.20 10.15 1naiA1 TRP 312 HE3 -0.02 -0.01 -0.34 -0.04 7.59 7.18 1naiA1 TRP 312 HZ2 0.02 -0.09 -0.38 -0.04 7.44 6.95 1naiA1 TRP 312 HZ3 0.04 -0.03 0.03 -0.04 7.13 7.12 1naiA1 TRP 312 HH2 0.05 -0.16 -0.18 -0.04 7.19 6.86 1naiA1 ARG 313 H -1.07 0.37 0.13 -0.55 8.46 7.33 1naiA1 ARG 313 HA -1.07 0.04 0.47 -0.75 4.34 3.03 1naiA1 ARG 313 HB2 -0.30 -0.07 0.13 -0.04 1.90 1.63 1naiA1 ARG 313 HB3 -0.22 0.08 -0.11 -0.04 1.80 1.51 1naiA1 ARG 313 HG2 -0.33 -0.03 -0.11 -0.04 1.67 1.15 1naiA1 ARG 313 HG3 -0.28 0.20 -0.23 -0.04 1.67 1.32 1naiA1 ARG 313 HD2 -0.12 0.00 -0.08 -0.04 3.22 2.97 1naiA1 ARG 313 HD3 -0.12 -0.04 -0.07 -0.04 3.22 2.95 1naiA1 VAL 314 H -0.54 0.13 0.13 -0.55 8.24 7.42 1naiA1 VAL 314 HA -0.42 0.03 0.47 -0.75 4.13 3.44 1naiA1 VAL 314 HB -0.05 -0.13 0.12 -0.04 2.12 2.02 1naiA1 VAL 314 HG13 0.01 0.00 -0.12 -0.04 0.97 0.83 1naiA1 VAL 314 HG23 -0.10 0.02 -0.01 -0.04 0.95 0.82 1naiA1 THR 315 H -0.14 -0.13 0.25 -0.55 8.28 7.71 1naiA1 THR 315 HA -0.13 0.28 0.87 -0.75 4.39 4.66 1naiA1 THR 315 HB -0.10 0.02 0.12 -0.04 4.32 4.32 1naiA1 THR 315 HG23 -0.16 0.06 -0.12 -0.04 1.22 0.95 1naiA1 ARG 316 H -0.08 -0.14 0.19 -0.55 8.46 7.88 1naiA1 ARG 316 HA -0.09 0.25 0.85 -0.75 4.34 4.59 1naiA1 ARG 316 HB2 -0.09 -0.15 0.13 -0.04 1.90 1.74 1naiA1 ARG 316 HB3 -0.13 0.02 0.07 -0.04 1.80 1.72 1naiA1 ARG 316 HG2 -0.59 0.05 0.00 -0.04 1.67 1.09 1naiA1 ARG 316 HG3 -0.21 0.15 -0.08 -0.04 1.67 1.49 1naiA1 ARG 316 HD2 -0.15 -0.06 -0.03 -0.04 3.22 2.93 1naiA1 ARG 316 HD3 -0.32 -0.19 -0.01 -0.04 3.22 2.65 1naiA1 THR 317 H -0.01 0.13 0.18 -0.55 8.28 8.03 1naiA1 THR 317 HA 0.01 0.29 0.80 -0.75 4.39 4.74 1naiA1 THR 317 HB -0.00 -0.06 0.16 -0.04 4.32 4.37 1naiA1 THR 317 HG23 -0.03 0.08 -0.01 -0.04 1.22 1.22 1naiA1 LEU 318 H 0.02 0.26 0.16 -0.55 8.37 8.26 1naiA1 LEU 318 HA 0.06 0.06 0.38 -0.75 4.35 4.10 1naiA1 LEU 318 HB2 0.01 0.05 0.11 -0.04 1.64 1.77 1naiA1 LEU 318 HB3 -0.01 0.02 0.11 -0.04 1.64 1.73 1naiA1 LEU 318 HG -0.02 0.01 -0.23 -0.04 1.64 1.36 1naiA1 LEU 318 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.78 1naiA1 LEU 318 HD23 -0.05 0.02 -0.12 -0.04 0.89 0.70 1naiA1 ASP 319 H 0.00 0.11 -0.10 -0.55 8.40 7.87 1naiA1 ASP 319 HA -0.01 0.14 0.41 -0.75 4.63 4.43 1naiA1 ASP 319 HB2 -0.01 -0.06 0.09 -0.04 2.71 2.69 1naiA1 ASP 319 HB3 -0.02 0.11 -0.02 -0.04 2.70 2.74 1naiA1 GLU 320 H 0.03 0.01 -0.29 -0.55 8.60 7.81 1naiA1 GLU 320 HA 0.05 0.14 0.51 -0.75 4.29 4.24 1naiA1 GLU 320 HB2 0.05 -0.03 0.12 -0.04 2.09 2.19 1naiA1 GLU 320 HB3 0.02 0.09 0.10 -0.04 1.99 2.16 1naiA1 GLU 320 HG2 -0.01 0.14 0.03 -0.04 2.34 2.46 1naiA1 GLU 320 HG3 0.00 -0.14 0.09 -0.04 2.34 2.25 1naiA1 MET 321 H 0.14 0.48 -0.24 -0.55 8.47 8.31 1naiA1 MET 321 HA 0.13 -0.06 0.35 -0.75 4.52 4.18 1naiA1 MET 321 HB2 0.08 0.22 0.10 -0.04 2.15 2.51 1naiA1 MET 321 HB3 0.06 -0.11 -0.14 -0.04 2.03 1.79 1naiA1 MET 321 HG2 0.15 -0.12 -0.11 -0.04 2.63 2.51 1naiA1 MET 321 HG3 0.19 0.35 -0.05 -0.04 2.56 3.01 1naiA1 MET 321 HE3 0.13 0.03 -0.27 -0.04 2.10 1.94 1naiA1 ALA 322 H 0.08 0.45 -0.28 -0.55 8.40 8.10 1naiA1 ALA 322 HA 0.24 -0.01 0.44 -0.75 4.34 4.25 1naiA1 ALA 322 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 1naiA1 GLN 323 H 0.04 0.57 0.03 -0.55 8.47 8.56 1naiA1 GLN 323 HA 0.04 0.12 0.39 -0.75 4.36 4.15 1naiA1 GLN 323 HB2 0.05 -0.06 0.23 -0.04 2.15 2.33 1naiA1 GLN 323 HB3 0.04 0.04 0.01 -0.04 2.02 2.06 1naiA1 GLN 323 HG2 -0.02 0.09 0.06 -0.04 2.40 2.49 1naiA1 GLN 323 HG3 -0.03 0.02 0.10 -0.04 2.39 2.44 1naiA1 GLN 323 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 1naiA1 GLN 323 HE22 0.00 0.04 0.00 -0.04 7.69 7.69 1naiA1 ASP 324 H 0.16 0.67 -0.10 -0.55 8.40 8.57 1naiA1 ASP 324 HA 0.25 0.12 0.39 -0.75 4.63 4.64 1naiA1 ASP 324 HB2 0.24 0.00 0.20 -0.04 2.71 3.11 1naiA1 ASP 324 HB3 0.25 -0.01 0.06 -0.04 2.70 2.96 1naiA1 THR 325 H 0.23 0.37 -0.32 -0.55 8.28 8.02 1naiA1 THR 325 HA 0.33 -0.01 0.43 -0.75 4.39 4.38 1naiA1 THR 325 HB 0.47 0.20 0.22 -0.04 4.32 5.17 1naiA1 THR 325 HG23 0.40 -0.00 -0.13 -0.04 1.22 1.45 1naiA1 TRP 326 H 0.34 0.62 -0.05 -0.55 7.97 8.34 1naiA1 TRP 326 HA 0.19 0.01 0.35 -0.75 4.62 4.40 1naiA1 TRP 326 HB2 -0.47 -0.05 0.03 -0.04 3.23 2.69 1naiA1 TRP 326 HB3 -0.10 0.09 0.09 -0.04 3.23 3.26 1naiA1 TRP 326 HD1 -0.03 0.01 -0.08 -0.04 7.22 7.08 1naiA1 TRP 326 HE1 -0.01 0.01 0.00 -0.04 10.20 10.16 1naiA1 TRP 326 HE3 0.34 -0.10 0.01 -0.04 7.59 7.81 1naiA1 TRP 326 HZ2 0.01 0.03 0.01 -0.04 7.44 7.45 1naiA1 TRP 326 HZ3 0.16 -0.00 -0.05 -0.04 7.13 7.20 1naiA1 TRP 326 HH2 0.04 0.07 -0.10 -0.04 7.19 7.16 1naiA1 HIS 327 H 0.34 0.46 -0.36 -0.55 8.41 8.31 1naiA1 HIS 327 HA -0.11 0.06 0.44 -0.75 4.63 4.26 1naiA1 HIS 327 HB2 0.12 0.10 0.11 -0.04 3.26 3.56 1naiA1 HIS 327 HB3 0.16 0.08 0.15 -0.04 3.20 3.54 1naiA1 HIS 327 HD2 -0.00 -0.01 0.04 -0.04 6.97 6.96 1naiA1 HIS 327 HE1 0.10 0.11 -0.27 -0.04 7.75 7.64 1naiA1 TRP 328 H 0.33 0.41 -0.12 -0.55 7.97 8.04 1naiA1 TRP 328 HA -0.13 0.33 0.53 -0.75 4.62 4.60 1naiA1 TRP 328 HB2 0.02 -0.03 -0.05 -0.04 3.23 3.13 1naiA1 TRP 328 HB3 0.05 0.03 0.17 -0.04 3.23 3.44 1naiA1 TRP 328 HD1 0.00 -0.04 -0.03 -0.04 7.22 7.11 1naiA1 TRP 328 HE1 -0.09 0.38 -0.17 -0.04 10.20 10.28 1naiA1 TRP 328 HE3 -0.19 0.27 -0.39 -0.04 7.59 7.24 1naiA1 TRP 328 HZ2 -0.34 -0.06 -0.27 -0.04 7.44 6.72 1naiA1 TRP 328 HZ3 -0.91 0.18 -0.37 -0.04 7.13 5.99 1naiA1 TRP 328 HH2 -1.61 -0.05 -0.24 -0.04 7.19 5.25 1naiA1 GLN 329 H 0.01 0.56 -0.12 -0.55 8.47 8.37 1naiA1 GLN 329 HA -0.62 0.04 0.26 -0.75 4.36 3.28 1naiA1 GLN 329 HB2 0.02 -0.11 0.05 -0.04 2.15 2.07 1naiA1 GLN 329 HB3 -0.11 0.07 0.12 -0.04 2.02 2.06 1naiA1 GLN 329 HG2 0.10 -0.03 -0.03 -0.04 2.40 2.39 1naiA1 GLN 329 HG3 -0.36 0.07 -0.23 -0.04 2.39 1.83 1naiA1 GLN 329 HE21 -0.16 0.02 0.04 -0.04 6.97 6.83 1naiA1 GLN 329 HE22 -0.24 0.02 0.06 -0.04 7.69 7.50 1naiA1 SER 330 H -0.51 0.36 -0.46 -0.55 8.46 7.30 1naiA1 SER 330 HA -0.56 0.04 0.52 -0.75 4.49 3.74 1naiA1 SER 330 HB2 -0.61 0.09 0.20 -0.04 3.95 3.60 1naiA1 SER 330 HB3 -0.46 -0.08 0.03 -0.04 3.93 3.38 1naiA1 ARG 331 H -0.34 0.56 -0.02 -0.55 8.46 8.11 1naiA1 ARG 331 HA -0.32 0.03 0.59 -0.75 4.34 3.90 1naiA1 ARG 331 HB2 -0.12 0.19 0.08 -0.04 1.90 2.01 1naiA1 ARG 331 HB3 -0.40 -0.12 0.10 -0.04 1.80 1.34 1naiA1 ARG 331 HG2 -0.21 -0.10 0.03 -0.04 1.67 1.34 1naiA1 ARG 331 HG3 -0.42 0.42 0.20 -0.04 1.67 1.83 1naiA1 ARG 331 HD2 -0.10 -0.10 0.01 -0.04 3.22 3.00 1naiA1 ARG 331 HD3 -0.75 -0.04 0.02 -0.04 3.22 2.40 1naiA1 HIS 332 H -0.46 0.39 -0.47 -0.55 8.41 7.32 1naiA1 HIS 332 HA -0.35 0.10 0.73 -0.75 4.63 4.36 1naiA1 HIS 332 HB2 -1.37 0.05 0.05 -0.04 3.26 1.95 1naiA1 HIS 332 HB3 -0.66 -0.03 0.03 -0.04 3.20 2.50 1naiA1 HIS 332 HD2 -0.04 0.33 -0.01 -0.04 6.97 7.21 1naiA1 HIS 332 HE1 -0.01 -0.08 -0.02 -0.04 7.75 7.61 1naiA1 PRO 333 HA -0.33 0.19 0.44 -0.51 4.44 4.24 1naiA1 PRO 333 HB2 -0.16 -0.05 -0.05 -0.04 2.28 1.98 1naiA1 PRO 333 HB3 -0.21 0.08 0.14 -0.04 2.02 1.99 1naiA1 PRO 333 HG2 -0.17 -0.06 0.01 -0.04 2.03 1.78 1naiA1 PRO 333 HG3 -0.19 0.08 0.04 -0.04 2.03 1.92 1naiA1 PRO 333 HD2 -0.26 0.07 0.00 -0.04 3.68 3.46 1naiA1 PRO 333 HD3 -0.31 0.32 -0.39 -0.04 3.65 3.23 1naiA1 GLN 334 H -0.20 0.14 -0.40 -0.55 8.47 7.47 1naiA1 GLN 334 HA -0.11 0.18 0.89 -0.75 4.36 4.56 1naiA1 GLN 334 HB2 -0.08 0.04 -0.05 -0.04 2.15 2.03 1naiA1 GLN 334 HB3 -0.05 -0.06 0.11 -0.04 2.02 1.98 1naiA1 GLN 334 HG2 -0.09 0.00 -0.09 -0.04 2.40 2.18 1naiA1 GLN 334 HG3 -0.06 -0.05 -0.03 -0.04 2.39 2.21 1naiA1 GLN 334 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.84 1naiA1 GLN 334 HE22 -0.05 -0.04 0.02 -0.04 7.69 7.58 1naiA1 GLY 335 H -0.39 0.55 -0.37 -0.55 8.43 7.68 1naiA1 GLY 335 HA2 -0.57 0.07 0.21 -0.51 4.01 3.22 1naiA1 GLY 335 HA3 -0.06 -0.06 0.25 -0.51 4.01 3.63 1naiA1 TYR 336 H 0.21 -0.01 0.10 -0.55 8.29 8.04 1naiA1 TYR 336 HA 0.08 0.17 0.45 -0.75 4.56 4.50 1naiA1 TYR 336 HB2 0.06 -0.11 0.06 -0.04 3.06 3.03 1naiA1 TYR 336 HB3 0.03 0.02 -0.01 -0.04 2.98 2.99 1naiA1 TYR 336 HD2 0.08 0.04 -0.01 -0.04 7.15 7.22 1naiA1 TYR 336 HE2 -0.11 0.07 0.07 -0.04 6.85 6.84 1naiA1 PRO 337 HA 0.05 0.09 0.49 -0.51 4.44 4.56 1naiA1 PRO 337 HB2 0.04 0.12 -0.05 -0.04 2.28 2.35 1naiA1 PRO 337 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 1naiA1 PRO 337 HG2 0.07 -0.04 0.08 -0.04 2.03 2.10 1naiA1 PRO 337 HG3 0.08 0.07 0.08 -0.04 2.03 2.22 1naiA1 PRO 337 HD2 0.21 -0.08 0.13 -0.04 3.68 3.91 1naiA1 PRO 337 HD3 0.19 0.20 0.20 -0.04 3.65 4.20 1naiA1 ASP 338 H 0.03 0.12 0.08 -0.55 8.40 8.09 1naiA1 ASP 338 HA 0.03 0.09 0.32 -0.75 4.63 4.31 1naiA1 ASP 338 HB2 0.02 0.02 0.10 -0.04 2.71 2.80 1naiA1 ASP 338 HB3 0.02 -0.01 0.07 -0.04 2.70 2.73