============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 12 0.840 15.424 34.967 13.895 -99.200 -91.000 PHE 18 1.000 27.779 20.910 -3.283 -99.200 -91.000 HIS 20 0.900 26.473 25.046 -11.303 -99.200 -91.000 TYR 38 0.840 7.768 34.629 16.302 -99.200 -91.000 PHE 41 1.000 -2.677 29.876 12.474 -99.200 -91.000 PHE 65 1.000 6.378 32.934 20.916 -99.200 -91.000 PHE 75 1.000 -1.776 19.873 28.382 -99.200 -91.000 HIS 86 0.900 7.500 31.191 31.609 -99.200 -91.000 TRP 87 1.040 5.376 29.285 24.617 -99.200 -91.000 TRP6 87 1.020 5.171 26.945 24.840 -99.200 -91.000 PHE 89 1.000 2.107 29.720 21.718 -99.200 -91.000 TYR 104 0.840 -7.214 30.800 8.908 -99.200 -91.000 PHE 111 1.000 -3.868 24.968 12.851 -99.200 -91.000 TYR 112 0.840 -2.601 16.524 17.117 -99.200 -91.000 TYR 131 0.840 18.959 31.037 -5.156 -99.200 -91.000 TYR 146 0.840 18.483 18.965 22.958 -99.200 -91.000 PHE 147 1.000 14.381 18.011 19.060 -99.200 -91.000 TYR 180 0.840 33.212 26.448 9.764 -99.200 -91.000 PHE 195 1.000 29.724 29.044 22.933 -99.200 -91.000 PHE 202 1.000 25.671 27.786 25.791 -99.200 -91.000 PHE 214 1.000 30.604 14.048 11.787 -99.200 -91.000 HIS 224 0.900 13.379 27.105 28.840 -99.200 -91.000 PHE 230 1.000 22.662 36.919 25.347 -99.200 -91.000 HIS 237 0.900 19.783 50.633 30.244 -99.200 -91.000 PHE 238 1.000 17.433 51.347 25.913 -99.200 -91.000 PHE 242 1.000 8.849 56.453 28.136 -99.200 -91.000 HIS 246 0.900 10.028 60.224 28.634 -99.200 -91.000 TYR 285 0.840 2.387 54.379 28.934 -99.200 -91.000 PHE 290 1.000 13.026 55.431 25.672 -99.200 -91.000 TYR 291 0.840 12.833 59.993 18.251 -99.200 -91.000 PHE 299 1.000 24.373 43.481 23.990 -99.200 -91.000 PHE 307 1.000 26.977 38.816 26.662 -99.200 -91.000 HIS 329 0.900 42.250 16.917 17.930 -99.200 -91.000 PHE 350 1.000 36.997 27.165 29.303 -99.200 -91.000 PHE 351 1.000 37.919 25.433 24.574 -99.200 -91.000 TYR 368 0.840 28.534 26.165 3.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ngaA1 GLY 4 HA2 -0.00 -0.05 0.19 -0.51 4.01 3.64 1ngaA1 GLY 4 HA3 0.00 0.12 0.19 -0.51 4.01 3.81 1ngaA1 PRO 5 HA 0.01 0.06 0.59 -0.51 4.44 4.58 1ngaA1 PRO 5 HB2 0.02 0.10 0.06 -0.04 2.28 2.42 1ngaA1 PRO 5 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.09 1ngaA1 PRO 5 HG2 0.01 -0.01 -0.03 -0.04 2.03 1.96 1ngaA1 PRO 5 HG3 -0.00 0.00 0.02 -0.04 2.03 2.01 1ngaA1 PRO 5 HD2 0.00 0.09 0.10 -0.04 3.68 3.83 1ngaA1 PRO 5 HD3 -0.01 0.10 0.10 -0.04 3.65 3.81 1ngaA1 ALA 6 H 0.01 0.09 0.16 -0.55 8.40 8.12 1ngaA1 ALA 6 HA 0.00 0.23 0.64 -0.75 4.34 4.46 1ngaA1 ALA 6 HB3 -0.00 -0.02 -0.07 -0.04 1.41 1.28 1ngaA1 VAL 7 H -0.00 0.40 0.29 -0.55 8.24 8.39 1ngaA1 VAL 7 HA -0.00 0.20 1.06 -0.75 4.13 4.63 1ngaA1 VAL 7 HB -0.01 0.02 0.06 -0.04 2.12 2.14 1ngaA1 VAL 7 HG13 0.00 0.03 -0.21 -0.04 0.97 0.75 1ngaA1 VAL 7 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.79 1ngaA1 GLY 8 H -0.02 0.74 0.37 -0.55 8.43 8.98 1ngaA1 GLY 8 HA2 -0.02 0.22 0.91 -0.51 4.01 4.62 1ngaA1 GLY 8 HA3 -0.02 -0.08 0.01 -0.51 4.01 3.41 1ngaA1 ILE 9 H -0.02 0.87 0.37 -0.55 8.25 8.93 1ngaA1 ILE 9 HA -0.01 0.26 1.28 -0.75 4.18 4.96 1ngaA1 ILE 9 HB -0.01 -0.02 0.05 -0.04 1.89 1.87 1ngaA1 ILE 9 HG12 -0.01 0.04 -0.20 -0.04 1.49 1.27 1ngaA1 ILE 9 HG13 -0.01 -0.03 -0.51 -0.04 1.21 0.61 1ngaA1 ILE 9 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.62 1ngaA1 ILE 9 HD13 -0.01 0.01 -0.18 -0.04 0.88 0.67 1ngaA1 ASP 10 H -0.00 0.78 0.31 -0.55 8.40 8.94 1ngaA1 ASP 10 HA -0.02 0.06 0.72 -0.75 4.63 4.64 1ngaA1 ASP 10 HB2 -0.00 -0.06 -0.14 -0.04 2.71 2.46 1ngaA1 ASP 10 HB3 0.01 0.09 0.24 -0.04 2.70 3.00 1ngaA1 LEU 11 H -0.02 0.28 0.06 -0.55 8.37 8.14 1ngaA1 LEU 11 HA 0.01 0.09 0.71 -0.75 4.35 4.40 1ngaA1 LEU 11 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 1ngaA1 LEU 11 HB3 -0.00 0.02 0.21 -0.04 1.64 1.82 1ngaA1 LEU 11 HG 0.00 0.03 -0.06 -0.04 1.64 1.57 1ngaA1 LEU 11 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.87 1ngaA1 LEU 11 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1ngaA1 GLY 12 H 0.03 0.23 0.04 -0.55 8.43 8.19 1ngaA1 GLY 12 HA2 0.01 0.05 0.49 -0.51 4.01 4.06 1ngaA1 GLY 12 HA3 0.06 0.24 0.40 -0.51 4.01 4.19 1ngaA1 THR 13 H 0.06 0.06 0.18 -0.55 8.28 8.03 1ngaA1 THR 13 HA 0.09 0.12 0.45 -0.75 4.39 4.30 1ngaA1 THR 13 HB 0.09 -0.19 0.13 -0.04 4.32 4.31 1ngaA1 THR 13 HG23 0.14 0.02 -0.07 -0.04 1.22 1.27 1ngaA1 THR 14 H 0.11 -0.12 0.03 -0.55 8.28 7.75 1ngaA1 THR 14 HA 0.07 0.30 1.02 -0.75 4.39 5.02 1ngaA1 THR 14 HB 0.02 0.11 0.03 -0.04 4.32 4.45 1ngaA1 THR 14 HG23 0.11 0.00 -0.20 -0.04 1.22 1.09 1ngaA1 TYR 15 H 0.19 -0.06 0.11 -0.55 8.29 7.98 1ngaA1 TYR 15 HA 0.03 0.27 0.83 -0.75 4.56 4.93 1ngaA1 TYR 15 HB2 0.02 -0.15 0.02 -0.04 3.06 2.90 1ngaA1 TYR 15 HB3 0.00 0.15 -0.06 -0.04 2.98 3.03 1ngaA1 TYR 15 HD2 -0.00 -0.12 -0.33 -0.04 7.15 6.66 1ngaA1 TYR 15 HE2 -0.03 0.02 -0.09 -0.04 6.85 6.71 1ngaA1 SER 16 H 0.12 0.72 0.31 -0.55 8.46 9.06 1ngaA1 SER 16 HA 0.05 0.12 0.97 -0.75 4.49 4.88 1ngaA1 SER 16 HB2 0.03 0.06 0.06 -0.04 3.95 4.05 1ngaA1 SER 16 HB3 0.02 0.13 0.18 -0.04 3.93 4.22 1ngaA1 CYS 17 H 0.02 0.53 0.39 -0.55 8.50 8.89 1ngaA1 CYS 17 HA 0.01 0.19 0.78 -0.75 4.58 4.80 1ngaA1 CYS 17 HB2 0.02 0.02 -0.16 -0.04 2.97 2.81 1ngaA1 CYS 17 HB3 0.02 -0.18 0.07 -0.04 2.97 2.83 1ngaA1 VAL 18 H -0.03 0.38 0.25 -0.55 8.24 8.30 1ngaA1 VAL 18 HA -0.02 0.27 1.18 -0.75 4.13 4.81 1ngaA1 VAL 18 HB -0.02 -0.08 -0.07 -0.04 2.12 1.91 1ngaA1 VAL 18 HG13 -0.04 0.01 0.03 -0.04 0.97 0.93 1ngaA1 VAL 18 HG23 -0.03 0.04 -0.14 -0.04 0.95 0.78 1ngaA1 GLY 19 H -0.04 0.63 0.39 -0.55 8.43 8.87 1ngaA1 GLY 19 HA2 -0.11 0.26 1.12 -0.51 4.01 4.77 1ngaA1 GLY 19 HA3 -0.08 -0.06 0.20 -0.51 4.01 3.56 1ngaA1 VAL 20 H -0.11 0.59 0.32 -0.55 8.24 8.49 1ngaA1 VAL 20 HA -0.01 0.13 0.97 -0.75 4.13 4.47 1ngaA1 VAL 20 HB -0.02 -0.00 -0.12 -0.04 2.12 1.94 1ngaA1 VAL 20 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 1ngaA1 VAL 20 HG23 0.02 0.09 -0.11 -0.04 0.95 0.91 1ngaA1 PHE 21 H 0.12 0.29 0.15 -0.55 8.34 8.34 1ngaA1 PHE 21 HA -0.11 0.16 0.80 -0.75 4.62 4.71 1ngaA1 PHE 21 HB2 -0.08 -0.03 -0.19 -0.04 3.15 2.80 1ngaA1 PHE 21 HB3 -0.06 0.04 0.15 -0.04 3.06 3.15 1ngaA1 PHE 21 HD2 -0.07 -0.01 -0.23 -0.04 7.28 6.92 1ngaA1 PHE 21 HE2 -0.01 0.05 -0.15 -0.04 7.38 7.23 1ngaA1 PHE 21 HZ 0.01 0.03 -0.05 -0.04 7.32 7.27 1ngaA1 GLN 22 H -0.43 0.91 0.25 -0.55 8.47 8.65 1ngaA1 GLN 22 HA -0.24 0.08 0.80 -0.75 4.36 4.24 1ngaA1 GLN 22 HB2 -0.09 -0.01 -0.35 -0.04 2.15 1.65 1ngaA1 GLN 22 HB3 -0.13 -0.00 0.03 -0.04 2.02 1.88 1ngaA1 GLN 22 HG2 -0.43 -0.03 -0.07 -0.04 2.40 1.83 1ngaA1 GLN 22 HG3 -0.24 0.03 0.07 -0.04 2.39 2.21 1ngaA1 GLN 22 HE21 0.06 0.05 -0.06 -0.04 6.97 6.98 1ngaA1 GLN 22 HE22 0.03 -0.04 -0.07 -0.04 7.69 7.56 1ngaA1 HIS 23 H -0.29 0.18 0.11 -0.55 8.41 7.86 1ngaA1 HIS 23 HA -0.10 0.04 0.35 -0.75 4.63 4.17 1ngaA1 HIS 23 HB2 -0.12 0.23 0.07 -0.04 3.26 3.40 1ngaA1 HIS 23 HB3 -0.08 -0.01 0.24 -0.04 3.20 3.31 1ngaA1 HIS 23 HD2 -0.03 -0.00 0.05 -0.04 6.97 6.94 1ngaA1 HIS 23 HE1 -0.03 0.03 -0.02 -0.04 7.75 7.68 1ngaA1 GLY 24 H -0.45 0.09 -0.10 -0.55 8.43 7.41 1ngaA1 GLY 24 HA2 0.03 0.00 0.25 -0.51 4.01 3.78 1ngaA1 GLY 24 HA3 -0.04 0.09 0.35 -0.51 4.01 3.90 1ngaA1 LYS 25 H -0.47 0.27 -0.95 -0.55 8.42 6.71 1ngaA1 LYS 25 HA -0.15 0.14 0.83 -0.75 4.32 4.39 1ngaA1 LYS 25 HB2 -0.13 0.14 0.01 -0.04 1.87 1.84 1ngaA1 LYS 25 HB3 -0.10 -0.02 -0.00 -0.04 1.79 1.63 1ngaA1 LYS 25 HG2 -0.04 -0.03 -0.04 -0.04 1.46 1.31 1ngaA1 LYS 25 HG3 -0.08 0.03 -0.25 -0.04 1.46 1.13 1ngaA1 LYS 25 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1ngaA1 LYS 25 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.56 1ngaA1 LYS 25 HE2 -0.03 0.04 0.08 -0.04 2.99 3.04 1ngaA1 LYS 25 HE3 -0.02 0.11 0.11 -0.04 2.99 3.15 1ngaA1 VAL 26 H -0.20 0.19 0.14 -0.55 8.24 7.81 1ngaA1 VAL 26 HA -0.21 0.26 0.98 -0.75 4.13 4.41 1ngaA1 VAL 26 HB -1.13 -0.03 0.07 -0.04 2.12 1.00 1ngaA1 VAL 26 HG13 -0.45 -0.03 -0.30 -0.04 0.97 0.15 1ngaA1 VAL 26 HG23 -0.12 0.01 -0.18 -0.04 0.95 0.63 1ngaA1 GLU 27 H -0.15 0.74 0.29 -0.55 8.60 8.93 1ngaA1 GLU 27 HA -0.12 0.15 1.01 -0.75 4.29 4.58 1ngaA1 GLU 27 HB2 -0.21 0.02 -0.06 -0.04 2.09 1.80 1ngaA1 GLU 27 HB3 -0.05 0.03 0.01 -0.04 1.99 1.95 1ngaA1 GLU 27 HG2 -0.09 0.02 0.01 -0.04 2.34 2.25 1ngaA1 GLU 27 HG3 -0.06 -0.04 0.09 -0.04 2.34 2.29 1ngaA1 ILE 28 H -0.09 0.19 0.11 -0.55 8.25 7.91 1ngaA1 ILE 28 HA -0.10 0.08 0.76 -0.75 4.18 4.16 1ngaA1 ILE 28 HB -0.04 -0.01 0.17 -0.04 1.89 1.96 1ngaA1 ILE 28 HG12 0.00 0.03 -0.07 -0.04 1.49 1.42 1ngaA1 ILE 28 HG13 0.05 -0.07 -0.02 -0.04 1.21 1.12 1ngaA1 ILE 28 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.76 1ngaA1 ILE 28 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.64 1ngaA1 ILE 29 H -0.17 0.50 0.34 -0.55 8.25 8.37 1ngaA1 ILE 29 HA -0.36 0.06 0.60 -0.75 4.18 3.73 1ngaA1 ILE 29 HB -0.16 -0.05 0.03 -0.04 1.89 1.68 1ngaA1 ILE 29 HG12 -1.05 0.03 -0.07 -0.04 1.49 0.35 1ngaA1 ILE 29 HG13 -0.36 0.00 -0.03 -0.04 1.21 0.78 1ngaA1 ILE 29 HG23 -0.21 0.07 -0.13 -0.04 0.93 0.61 1ngaA1 ILE 29 HD13 -0.12 -0.01 -0.09 -0.04 0.88 0.63 1ngaA1 ALA 30 H -0.11 0.13 0.16 -0.55 8.40 8.04 1ngaA1 ALA 30 HA -0.03 0.21 0.68 -0.75 4.34 4.44 1ngaA1 ALA 30 HB3 -0.01 -0.04 -0.13 -0.04 1.41 1.20 1ngaA1 ASN 31 H -0.00 0.44 0.16 -0.55 8.53 8.58 1ngaA1 ASN 31 HA 0.01 0.27 0.69 -0.75 4.76 4.97 1ngaA1 ASN 31 HB2 0.00 -0.12 0.21 -0.04 2.88 2.93 1ngaA1 ASN 31 HB3 0.00 0.10 0.03 -0.04 2.79 2.88 1ngaA1 ASN 31 HD21 0.01 -0.01 0.07 -0.04 7.03 7.06 1ngaA1 ASN 31 HD22 0.01 0.02 -0.00 -0.04 7.74 7.73 1ngaA1 ASP 32 H 0.00 0.14 0.17 -0.55 8.40 8.16 1ngaA1 ASP 32 HA 0.01 0.18 0.36 -0.75 4.63 4.43 1ngaA1 ASP 32 HB2 -0.00 -0.14 0.16 -0.04 2.71 2.68 1ngaA1 ASP 32 HB3 0.00 0.07 0.01 -0.04 2.70 2.74 1ngaA1 GLN 33 H 0.00 -0.02 -0.08 -0.55 8.47 7.83 1ngaA1 GLN 33 HA 0.00 0.20 0.53 -0.75 4.36 4.34 1ngaA1 GLN 33 HB2 0.00 -0.11 0.07 -0.04 2.15 2.07 1ngaA1 GLN 33 HB3 -0.00 0.07 0.14 -0.04 2.02 2.19 1ngaA1 GLN 33 HG2 -0.00 0.09 -0.01 -0.04 2.40 2.44 1ngaA1 GLN 33 HG3 -0.00 -0.11 0.06 -0.04 2.39 2.30 1ngaA1 GLN 33 HE21 -0.01 0.06 -0.09 -0.04 6.97 6.89 1ngaA1 GLN 33 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.56 1ngaA1 GLY 34 H 0.01 0.45 -0.73 -0.55 8.43 7.61 1ngaA1 GLY 34 HA2 0.01 0.14 0.22 -0.51 4.01 3.86 1ngaA1 GLY 34 HA3 0.00 0.12 0.51 -0.51 4.01 4.13 1ngaA1 ASN 35 H 0.00 -0.09 -0.25 -0.55 8.53 7.64 1ngaA1 ASN 35 HA -0.01 0.15 0.61 -0.75 4.76 4.76 1ngaA1 ASN 35 HB2 0.02 -0.06 0.11 -0.04 2.88 2.90 1ngaA1 ASN 35 HB3 0.01 0.02 0.16 -0.04 2.79 2.95 1ngaA1 ASN 35 HD21 0.01 0.05 0.01 -0.04 7.03 7.06 1ngaA1 ASN 35 HD22 0.02 -0.07 0.07 -0.04 7.74 7.72 1ngaA1 ARG 36 H -0.02 0.13 0.17 -0.55 8.46 8.19 1ngaA1 ARG 36 HA -0.02 0.27 0.64 -0.75 4.34 4.47 1ngaA1 ARG 36 HB2 -0.02 -0.07 0.05 -0.04 1.90 1.82 1ngaA1 ARG 36 HB3 -0.02 -0.03 0.02 -0.04 1.80 1.73 1ngaA1 ARG 36 HG2 -0.03 0.13 -0.14 -0.04 1.67 1.59 1ngaA1 ARG 36 HG3 -0.02 0.04 -0.13 -0.04 1.67 1.51 1ngaA1 ARG 36 HD2 -0.01 0.06 0.00 -0.04 3.22 3.23 1ngaA1 ARG 36 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.13 1ngaA1 THR 37 H 0.01 0.13 -0.08 -0.55 8.28 7.79 1ngaA1 THR 37 HA 0.04 0.30 0.82 -0.75 4.39 4.79 1ngaA1 THR 37 HB 0.10 -0.02 0.03 -0.04 4.32 4.38 1ngaA1 THR 37 HG23 -0.02 -0.03 -0.23 -0.04 1.22 0.90 1ngaA1 THR 38 H 0.10 0.57 0.27 -0.55 8.28 8.67 1ngaA1 THR 38 HA 0.10 0.19 0.98 -0.75 4.39 4.91 1ngaA1 THR 38 HB 0.01 -0.11 0.17 -0.04 4.32 4.34 1ngaA1 THR 38 HG23 0.02 0.04 -0.21 -0.04 1.22 1.03 1ngaA1 PRO 39 HA -0.56 0.26 0.67 -0.51 4.44 4.30 1ngaA1 PRO 39 HB2 -0.26 -0.05 -0.02 -0.04 2.28 1.90 1ngaA1 PRO 39 HB3 -0.64 0.10 0.09 -0.04 2.02 1.53 1ngaA1 PRO 39 HG2 -0.22 0.05 0.01 -0.04 2.03 1.83 1ngaA1 PRO 39 HG3 -0.33 0.07 0.04 -0.04 2.03 1.77 1ngaA1 PRO 39 HD2 -0.05 -0.07 0.14 -0.04 3.68 3.66 1ngaA1 PRO 39 HD3 0.08 0.23 0.20 -0.04 3.65 4.12 1ngaA1 SER 40 H -0.06 0.59 0.06 -0.55 8.46 8.50 1ngaA1 SER 40 HA 0.01 0.14 0.56 -0.75 4.49 4.44 1ngaA1 SER 40 HB2 0.05 0.00 -0.07 -0.04 3.95 3.89 1ngaA1 SER 40 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 1ngaA1 TYR 41 H 0.12 0.33 -0.51 -0.55 8.29 7.69 1ngaA1 TYR 41 HA -0.05 0.37 1.01 -0.75 4.56 5.14 1ngaA1 TYR 41 HB2 -0.10 -0.07 -0.01 -0.04 3.06 2.84 1ngaA1 TYR 41 HB3 -0.07 0.03 -0.21 -0.04 2.98 2.69 1ngaA1 TYR 41 HD2 -0.07 -0.08 -0.40 -0.04 7.15 6.56 1ngaA1 TYR 41 HE2 -0.18 -0.00 -0.05 -0.04 6.85 6.58 1ngaA1 VAL 42 H -0.15 0.71 0.29 -0.55 8.24 8.53 1ngaA1 VAL 42 HA -0.22 0.25 0.99 -0.75 4.13 4.39 1ngaA1 VAL 42 HB -0.29 -0.06 0.08 -0.04 2.12 1.81 1ngaA1 VAL 42 HG13 -0.66 0.02 -0.06 -0.04 0.97 0.22 1ngaA1 VAL 42 HG23 -0.18 -0.00 -0.24 -0.04 0.95 0.49 1ngaA1 ALA 43 H -0.34 0.71 0.35 -0.55 8.40 8.57 1ngaA1 ALA 43 HA -0.16 0.35 1.19 -0.75 4.34 4.95 1ngaA1 ALA 43 HB3 -0.04 -0.02 -0.04 -0.04 1.41 1.26 1ngaA1 PHE 44 H 0.11 0.69 0.31 -0.55 8.34 8.90 1ngaA1 PHE 44 HA -0.01 0.17 1.10 -0.75 4.62 5.12 1ngaA1 PHE 44 HB2 0.06 0.01 0.12 -0.04 3.15 3.30 1ngaA1 PHE 44 HB3 0.12 0.01 0.03 -0.04 3.06 3.18 1ngaA1 PHE 44 HD2 -0.38 0.09 -0.06 -0.04 7.28 6.89 1ngaA1 PHE 44 HE2 -0.40 -0.01 -0.14 -0.04 7.38 6.79 1ngaA1 PHE 44 HZ -0.82 -0.04 -0.15 -0.04 7.32 6.27 1ngaA1 THR 45 H 0.25 0.72 0.32 -0.55 8.28 9.03 1ngaA1 THR 45 HA 0.14 0.26 0.92 -0.75 4.39 4.96 1ngaA1 THR 45 HB 0.08 -0.09 0.20 -0.04 4.32 4.47 1ngaA1 THR 45 HG23 0.06 0.04 -0.20 -0.04 1.22 1.08 1ngaA1 ASP 46 H 0.07 0.18 0.18 -0.55 8.40 8.28 1ngaA1 ASP 46 HA 0.03 -0.05 0.51 -0.75 4.63 4.36 1ngaA1 ASP 46 HB2 0.03 -0.04 0.16 -0.04 2.71 2.81 1ngaA1 ASP 46 HB3 0.01 0.08 -0.00 -0.04 2.70 2.74 1ngaA1 THR 47 H 0.06 -0.02 -0.04 -0.55 8.28 7.73 1ngaA1 THR 47 HA -0.00 0.30 0.92 -0.75 4.39 4.85 1ngaA1 THR 47 HB 0.03 0.05 0.01 -0.04 4.32 4.36 1ngaA1 THR 47 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 1ngaA1 GLU 48 H 0.15 -0.02 -0.10 -0.55 8.60 8.08 1ngaA1 GLU 48 HA 0.26 0.24 0.62 -0.75 4.29 4.65 1ngaA1 GLU 48 HB2 0.07 0.02 0.09 -0.04 2.09 2.23 1ngaA1 GLU 48 HB3 0.07 0.06 -0.40 -0.04 1.99 1.68 1ngaA1 GLU 48 HG2 0.05 -0.08 -0.42 -0.04 2.34 1.85 1ngaA1 GLU 48 HG3 0.02 0.08 -0.31 -0.04 2.34 2.09 1ngaA1 ARG 49 H 0.06 0.28 0.13 -0.55 8.46 8.37 1ngaA1 ARG 49 HA -0.26 0.30 0.96 -0.75 4.34 4.59 1ngaA1 ARG 49 HB2 -0.27 0.01 -0.01 -0.04 1.90 1.60 1ngaA1 ARG 49 HB3 -0.09 -0.02 0.17 -0.04 1.80 1.82 1ngaA1 ARG 49 HG2 -0.28 -0.03 -0.15 -0.04 1.67 1.17 1ngaA1 ARG 49 HG3 -0.69 0.06 -0.01 -0.04 1.67 0.99 1ngaA1 ARG 49 HD2 -0.17 -0.01 -0.06 -0.04 3.22 2.94 1ngaA1 ARG 49 HD3 -0.06 -0.00 -0.06 -0.04 3.22 3.06 1ngaA1 LEU 50 H -0.24 0.75 0.28 -0.55 8.37 8.61 1ngaA1 LEU 50 HA -0.09 0.17 0.87 -0.75 4.35 4.55 1ngaA1 LEU 50 HB2 -0.10 0.02 -0.01 -0.04 1.64 1.51 1ngaA1 LEU 50 HB3 -0.07 -0.12 -0.37 -0.04 1.64 1.05 1ngaA1 LEU 50 HG -0.02 0.03 -0.26 -0.04 1.64 1.34 1ngaA1 LEU 50 HD13 -0.02 -0.00 -0.21 -0.04 0.93 0.65 1ngaA1 LEU 50 HD23 -0.01 0.01 -0.21 -0.04 0.89 0.64 1ngaA1 ILE 51 H -0.08 0.23 0.13 -0.55 8.25 7.99 1ngaA1 ILE 51 HA -0.11 0.31 1.05 -0.75 4.18 4.67 1ngaA1 ILE 51 HB -0.07 -0.02 0.06 -0.04 1.89 1.81 1ngaA1 ILE 51 HG12 -0.20 0.05 -0.16 -0.04 1.49 1.14 1ngaA1 ILE 51 HG13 -0.16 -0.11 -0.64 -0.04 1.21 0.26 1ngaA1 ILE 51 HG23 -0.08 0.05 -0.09 -0.04 0.93 0.77 1ngaA1 ILE 51 HD13 -0.11 0.04 -0.09 -0.04 0.88 0.68 1ngaA1 GLY 52 H -0.03 0.69 0.29 -0.55 8.43 8.83 1ngaA1 GLY 52 HA2 -0.03 0.33 0.43 -0.51 4.01 4.23 1ngaA1 GLY 52 HA3 -0.03 0.08 0.70 -0.51 4.01 4.26 1ngaA1 ASP 53 H -0.03 0.20 0.25 -0.55 8.40 8.28 1ngaA1 ASP 53 HA -0.08 0.05 0.44 -0.75 4.63 4.28 1ngaA1 ASP 53 HB2 -0.02 -0.01 0.17 -0.04 2.71 2.81 1ngaA1 ASP 53 HB3 -0.02 0.09 0.04 -0.04 2.70 2.76 1ngaA1 ALA 54 H -0.03 0.18 -0.21 -0.55 8.40 7.79 1ngaA1 ALA 54 HA -0.02 0.11 0.31 -0.75 4.34 3.99 1ngaA1 ALA 54 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.35 1ngaA1 ALA 55 H -0.04 0.15 -0.76 -0.55 8.40 7.20 1ngaA1 ALA 55 HA -0.01 0.09 0.25 -0.75 4.34 3.91 1ngaA1 ALA 55 HB3 0.00 0.04 -0.38 -0.04 1.41 1.03 1ngaA1 LYS 56 H -0.08 0.49 -0.05 -0.55 8.42 8.22 1ngaA1 LYS 56 HA -0.12 0.03 0.27 -0.75 4.32 3.74 1ngaA1 LYS 56 HB2 -0.70 -0.05 0.05 -0.04 1.87 1.13 1ngaA1 LYS 56 HB3 -0.27 0.05 0.07 -0.04 1.79 1.60 1ngaA1 LYS 56 HG2 -0.28 0.04 -0.12 -0.04 1.46 1.05 1ngaA1 LYS 56 HG3 -0.72 -0.01 0.03 -0.04 1.46 0.73 1ngaA1 LYS 56 HD2 -0.96 -0.05 -0.01 -0.04 1.69 0.63 1ngaA1 LYS 56 HD3 -0.36 -0.00 -0.01 -0.04 1.68 1.26 1ngaA1 LYS 56 HE2 -0.36 0.01 -0.03 -0.04 2.99 2.58 1ngaA1 LYS 56 HE3 -0.28 -0.06 -0.03 -0.04 2.99 2.58 1ngaA1 ASN 57 H -0.06 0.60 -0.34 -0.55 8.53 8.18 1ngaA1 ASN 57 HA -0.04 0.01 0.37 -0.75 4.76 4.35 1ngaA1 ASN 57 HB2 -0.02 0.08 0.05 -0.04 2.88 2.95 1ngaA1 ASN 57 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.77 1ngaA1 ASN 57 HD21 -0.02 -0.08 -0.06 -0.04 7.03 6.83 1ngaA1 ASN 57 HD22 -0.02 -0.03 -0.16 -0.04 7.74 7.49 1ngaA1 GLN 58 H 0.01 0.48 -0.59 -0.55 8.47 7.82 1ngaA1 GLN 58 HA 0.02 0.16 0.88 -0.75 4.36 4.67 1ngaA1 GLN 58 HB2 0.03 -0.09 0.12 -0.04 2.15 2.17 1ngaA1 GLN 58 HB3 0.02 0.02 -0.11 -0.04 2.02 1.91 1ngaA1 GLN 58 HG2 0.01 -0.06 -0.05 -0.04 2.40 2.26 1ngaA1 GLN 58 HG3 0.02 0.30 0.06 -0.04 2.39 2.73 1ngaA1 GLN 58 HE21 0.07 -0.01 -0.21 -0.04 6.97 6.78 1ngaA1 GLN 58 HE22 0.07 0.47 -0.19 -0.04 7.69 8.00 1ngaA1 VAL 59 H 0.04 0.45 -0.11 -0.55 8.24 8.08 1ngaA1 VAL 59 HA 0.13 0.11 0.20 -0.75 4.13 3.81 1ngaA1 VAL 59 HB 0.19 -0.00 0.08 -0.04 2.12 2.35 1ngaA1 VAL 59 HG13 0.04 0.05 0.03 -0.04 0.97 1.06 1ngaA1 VAL 59 HG23 0.23 0.01 -0.11 -0.04 0.95 1.03 1ngaA1 ALA 60 H 0.05 0.14 -0.20 -0.55 8.40 7.85 1ngaA1 ALA 60 HA 0.08 0.09 0.34 -0.75 4.34 4.09 1ngaA1 ALA 60 HB3 0.04 0.00 0.01 -0.04 1.41 1.42 1ngaA1 MET 61 H 0.05 0.16 -0.52 -0.55 8.47 7.62 1ngaA1 MET 61 HA 0.05 0.09 0.63 -0.75 4.52 4.53 1ngaA1 MET 61 HB2 0.04 -0.06 0.03 -0.04 2.15 2.12 1ngaA1 MET 61 HB3 0.04 0.14 0.10 -0.04 2.03 2.27 1ngaA1 MET 61 HG2 0.04 -0.01 -0.10 -0.04 2.63 2.52 1ngaA1 MET 61 HG3 0.04 -0.02 0.09 -0.04 2.56 2.63 1ngaA1 MET 61 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.08 1ngaA1 ASN 62 H 0.08 0.36 -0.14 -0.55 8.53 8.28 1ngaA1 ASN 62 HA 0.08 0.13 0.83 -0.75 4.76 5.04 1ngaA1 ASN 62 HB2 0.07 -0.03 -0.15 -0.04 2.88 2.73 1ngaA1 ASN 62 HB3 0.08 0.04 0.05 -0.04 2.79 2.91 1ngaA1 ASN 62 HD21 0.12 0.51 0.12 -0.04 7.03 7.74 1ngaA1 ASN 62 HD22 0.08 -0.09 -0.12 -0.04 7.74 7.56 1ngaA1 PRO 63 HA 0.18 0.09 0.44 -0.51 4.44 4.64 1ngaA1 PRO 63 HB2 0.13 0.04 0.02 -0.04 2.28 2.43 1ngaA1 PRO 63 HB3 0.13 0.04 0.09 -0.04 2.02 2.23 1ngaA1 PRO 63 HG2 0.09 -0.12 0.11 -0.04 2.03 2.07 1ngaA1 PRO 63 HG3 0.08 0.04 0.04 -0.04 2.03 2.15 1ngaA1 PRO 63 HD2 0.08 0.20 -0.18 -0.04 3.68 3.73 1ngaA1 PRO 63 HD3 0.09 0.23 -0.38 -0.04 3.65 3.55 1ngaA1 THR 64 H 0.11 0.11 -0.03 -0.55 8.28 7.92 1ngaA1 THR 64 HA 0.15 0.35 0.37 -0.75 4.39 4.51 1ngaA1 THR 64 HB 0.09 -0.02 0.13 -0.04 4.32 4.48 1ngaA1 THR 64 HG23 0.07 0.06 0.11 -0.04 1.22 1.42 1ngaA1 ASN 65 H 0.13 0.17 -0.40 -0.55 8.53 7.88 1ngaA1 ASN 65 HA 0.15 0.17 0.97 -0.75 4.76 5.29 1ngaA1 ASN 65 HB2 0.14 0.06 0.15 -0.04 2.88 3.19 1ngaA1 ASN 65 HB3 0.22 0.01 0.34 -0.04 2.79 3.32 1ngaA1 ASN 65 HD21 0.08 -0.03 -0.01 -0.04 7.03 7.03 1ngaA1 ASN 65 HD22 0.10 0.02 0.03 -0.04 7.74 7.86 1ngaA1 THR 66 H 0.15 0.43 -0.25 -0.55 8.28 8.06 1ngaA1 THR 66 HA 0.02 0.11 1.06 -0.75 4.39 4.83 1ngaA1 THR 66 HB 0.20 0.07 0.17 -0.04 4.32 4.72 1ngaA1 THR 66 HG23 0.20 -0.06 -0.24 -0.04 1.22 1.08 1ngaA1 VAL 67 H -0.16 0.71 0.30 -0.55 8.24 8.54 1ngaA1 VAL 67 HA -0.97 0.16 0.86 -0.75 4.13 3.43 1ngaA1 VAL 67 HB -0.31 -0.04 0.08 -0.04 2.12 1.80 1ngaA1 VAL 67 HG13 -0.92 -0.02 -0.09 -0.04 0.97 -0.10 1ngaA1 VAL 67 HG23 -0.23 0.03 -0.17 -0.04 0.95 0.54 1ngaA1 PHE 68 H -1.13 0.34 0.24 -0.55 8.34 7.24 1ngaA1 PHE 68 HA -0.46 0.24 0.70 -0.75 4.62 4.35 1ngaA1 PHE 68 HB2 -0.54 -0.10 0.16 -0.04 3.15 2.63 1ngaA1 PHE 68 HB3 -1.57 0.06 -0.14 -0.04 3.06 1.38 1ngaA1 PHE 68 HD2 -0.13 -0.01 -0.23 -0.04 7.28 6.87 1ngaA1 PHE 68 HE2 0.30 0.05 -0.03 -0.04 7.38 7.66 1ngaA1 PHE 68 HZ 0.28 0.09 0.02 -0.04 7.32 7.66 1ngaA1 ASP 69 H 0.14 0.27 0.22 -0.55 8.40 8.49 1ngaA1 ASP 69 HA 0.17 0.04 0.41 -0.75 4.63 4.49 1ngaA1 ASP 69 HB2 0.04 0.17 -0.35 -0.04 2.71 2.52 1ngaA1 ASP 69 HB3 0.42 -0.02 0.21 -0.04 2.70 3.27 1ngaA1 ALA 70 H -0.13 0.17 -0.33 -0.55 8.40 7.56 1ngaA1 ALA 70 HA -0.18 0.13 0.33 -0.75 4.34 3.86 1ngaA1 ALA 70 HB3 -0.12 0.04 -0.01 -0.04 1.41 1.28 1ngaA1 LYS 71 H 0.05 0.10 -0.31 -0.55 8.42 7.70 1ngaA1 LYS 71 HA 0.12 0.08 0.33 -0.75 4.32 4.10 1ngaA1 LYS 71 HB2 0.09 0.07 -0.04 -0.04 1.87 1.95 1ngaA1 LYS 71 HB3 0.14 -0.05 -0.04 -0.04 1.79 1.80 1ngaA1 LYS 71 HG2 0.33 -0.00 -0.07 -0.04 1.46 1.67 1ngaA1 LYS 71 HG3 0.25 0.05 0.02 -0.04 1.46 1.73 1ngaA1 LYS 71 HD2 0.05 0.18 -0.24 -0.04 1.69 1.64 1ngaA1 LYS 71 HD3 0.06 -0.20 -0.11 -0.04 1.68 1.38 1ngaA1 LYS 71 HE2 -0.24 -0.08 0.00 -0.04 2.99 2.63 1ngaA1 LYS 71 HE3 -0.15 0.09 0.04 -0.04 2.99 2.94 1ngaA1 ARG 72 H 0.17 0.36 -0.38 -0.55 8.46 8.06 1ngaA1 ARG 72 HA 0.21 0.05 0.43 -0.75 4.34 4.27 1ngaA1 ARG 72 HB2 0.50 0.20 0.06 -0.04 1.90 2.62 1ngaA1 ARG 72 HB3 0.34 -0.02 0.03 -0.04 1.80 2.11 1ngaA1 ARG 72 HG2 0.19 -0.03 -0.01 -0.04 1.67 1.77 1ngaA1 ARG 72 HG3 0.26 -0.13 0.03 -0.04 1.67 1.79 1ngaA1 ARG 72 HD2 0.64 0.06 0.01 -0.04 3.22 3.89 1ngaA1 ARG 72 HD3 0.27 0.02 -0.00 -0.04 3.22 3.46 1ngaA1 LEU 73 H 0.09 0.25 -0.38 -0.55 8.37 7.79 1ngaA1 LEU 73 HA 0.15 0.12 0.70 -0.75 4.35 4.55 1ngaA1 LEU 73 HB2 -0.00 0.05 0.15 -0.04 1.64 1.80 1ngaA1 LEU 73 HB3 0.06 -0.06 -0.11 -0.04 1.64 1.49 1ngaA1 LEU 73 HG 0.08 -0.02 -0.10 -0.04 1.64 1.56 1ngaA1 LEU 73 HD13 0.40 -0.00 -0.14 -0.04 0.93 1.15 1ngaA1 LEU 73 HD23 -0.36 0.02 -0.09 -0.04 0.89 0.42 1ngaA1 ILE 74 H 0.04 0.49 0.07 -0.55 8.25 8.30 1ngaA1 ILE 74 HA 0.02 -0.13 0.34 -0.75 4.18 3.66 1ngaA1 ILE 74 HB 0.04 0.10 0.04 -0.04 1.89 2.03 1ngaA1 ILE 74 HG12 0.01 -0.04 -0.11 -0.04 1.49 1.31 1ngaA1 ILE 74 HG13 0.02 -0.13 -0.17 -0.04 1.21 0.88 1ngaA1 ILE 74 HG23 0.02 0.05 -0.09 -0.04 0.93 0.87 1ngaA1 ILE 74 HD13 0.05 0.03 -0.20 -0.04 0.88 0.72 1ngaA1 GLY 75 H -0.02 0.07 0.16 -0.55 8.43 8.09 1ngaA1 GLY 75 HA2 -0.05 0.01 0.26 -0.51 4.01 3.72 1ngaA1 GLY 75 HA3 -0.11 -0.04 0.13 -0.51 4.01 3.47 1ngaA1 ARG 76 H 0.00 0.46 -0.23 -0.55 8.46 8.14 1ngaA1 ARG 76 HA -0.01 0.11 0.96 -0.75 4.34 4.65 1ngaA1 ARG 76 HB2 0.04 0.21 0.09 -0.04 1.90 2.19 1ngaA1 ARG 76 HB3 0.02 -0.16 0.22 -0.04 1.80 1.84 1ngaA1 ARG 76 HG2 -0.03 -0.10 -0.02 -0.04 1.67 1.48 1ngaA1 ARG 76 HG3 -0.05 0.18 -0.20 -0.04 1.67 1.57 1ngaA1 ARG 76 HD2 0.06 0.27 0.07 -0.04 3.22 3.58 1ngaA1 ARG 76 HD3 0.03 -0.21 0.06 -0.04 3.22 3.07 1ngaA1 ARG 77 H 0.03 0.05 0.24 -0.55 8.46 8.23 1ngaA1 ARG 77 HA 0.09 0.29 0.95 -0.75 4.34 4.91 1ngaA1 ARG 77 HB2 0.04 -0.09 0.14 -0.04 1.90 1.95 1ngaA1 ARG 77 HB3 0.08 -0.04 0.16 -0.04 1.80 1.96 1ngaA1 ARG 77 HG2 0.04 0.10 -0.02 -0.04 1.67 1.75 1ngaA1 ARG 77 HG3 0.02 -0.02 -0.11 -0.04 1.67 1.52 1ngaA1 ARG 77 HD2 0.02 0.04 -0.00 -0.04 3.22 3.24 1ngaA1 ARG 77 HD3 0.02 -0.04 0.02 -0.04 3.22 3.19 1ngaA1 PHE 78 H 0.24 0.92 0.32 -0.55 8.34 9.26 1ngaA1 PHE 78 HA 0.06 0.08 0.36 -0.75 4.62 4.37 1ngaA1 PHE 78 HB2 0.05 0.02 -0.32 -0.04 3.15 2.86 1ngaA1 PHE 78 HB3 0.04 -0.06 -0.05 -0.04 3.06 2.95 1ngaA1 PHE 78 HD2 0.04 -0.01 -0.26 -0.04 7.28 7.02 1ngaA1 PHE 78 HE2 0.04 0.05 -0.29 -0.04 7.38 7.14 1ngaA1 PHE 78 HZ 0.02 0.09 -0.06 -0.04 7.32 7.33 1ngaA1 ASP 79 H 0.15 0.06 -0.21 -0.55 8.40 7.86 1ngaA1 ASP 79 HA 0.06 0.17 0.43 -0.75 4.63 4.53 1ngaA1 ASP 79 HB2 0.05 0.02 0.04 -0.04 2.71 2.78 1ngaA1 ASP 79 HB3 0.11 0.02 0.05 -0.04 2.70 2.83 1ngaA1 ASP 80 H 0.02 0.29 -0.45 -0.55 8.40 7.70 1ngaA1 ASP 80 HA 0.00 0.00 0.40 -0.75 4.63 4.28 1ngaA1 ASP 80 HB2 0.01 0.52 0.27 -0.04 2.71 3.46 1ngaA1 ASP 80 HB3 -0.00 -0.32 0.09 -0.04 2.70 2.43 1ngaA1 ALA 81 H -0.01 0.15 0.24 -0.55 8.40 8.23 1ngaA1 ALA 81 HA -0.05 0.15 0.40 -0.75 4.34 4.09 1ngaA1 ALA 81 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1ngaA1 VAL 82 H -0.01 0.01 -0.30 -0.55 8.24 7.40 1ngaA1 VAL 82 HA -0.00 0.08 0.37 -0.75 4.13 3.83 1ngaA1 VAL 82 HB 0.03 -0.03 0.09 -0.04 2.12 2.17 1ngaA1 VAL 82 HG13 0.08 0.02 -0.06 -0.04 0.97 0.97 1ngaA1 VAL 82 HG23 0.02 -0.01 0.05 -0.04 0.95 0.97 1ngaA1 VAL 83 H -0.01 0.07 -0.15 -0.55 8.24 7.60 1ngaA1 VAL 83 HA 0.05 0.01 0.30 -0.75 4.13 3.73 1ngaA1 VAL 83 HB -0.12 0.24 0.10 -0.04 2.12 2.29 1ngaA1 VAL 83 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.74 1ngaA1 VAL 83 HG23 0.05 -0.00 0.05 -0.04 0.95 1.01 1ngaA1 GLN 84 H -0.13 0.53 -0.22 -0.55 8.47 8.10 1ngaA1 GLN 84 HA -0.22 0.02 0.32 -0.75 4.36 3.72 1ngaA1 GLN 84 HB2 -0.10 0.03 0.11 -0.04 2.15 2.15 1ngaA1 GLN 84 HB3 -0.11 -0.03 -0.02 -0.04 2.02 1.82 1ngaA1 GLN 84 HG2 -0.16 0.18 -0.13 -0.04 2.40 2.25 1ngaA1 GLN 84 HG3 -0.08 -0.06 -0.05 -0.04 2.39 2.16 1ngaA1 GLN 84 HE21 -1.04 -0.12 -0.06 -0.04 6.97 5.72 1ngaA1 GLN 84 HE22 -0.65 0.58 0.08 -0.04 7.69 7.66 1ngaA1 SER 85 H -0.11 0.51 -0.18 -0.55 8.46 8.13 1ngaA1 SER 85 HA -0.14 0.03 0.45 -0.75 4.49 4.07 1ngaA1 SER 85 HB2 -0.09 0.04 0.19 -0.04 3.95 4.04 1ngaA1 SER 85 HB3 -0.10 -0.07 0.04 -0.04 3.93 3.77 1ngaA1 ASP 86 H -0.19 0.66 0.00 -0.55 8.40 8.32 1ngaA1 ASP 86 HA -0.32 0.00 0.35 -0.75 4.63 3.91 1ngaA1 ASP 86 HB2 -0.35 0.07 0.11 -0.04 2.71 2.50 1ngaA1 ASP 86 HB3 -1.09 -0.07 -0.04 -0.04 2.70 1.47 1ngaA1 MET 87 H -0.41 0.70 -0.02 -0.55 8.47 8.19 1ngaA1 MET 87 HA -0.42 -0.04 0.37 -0.75 4.52 3.67 1ngaA1 MET 87 HB2 0.08 -0.01 0.12 -0.04 2.15 2.30 1ngaA1 MET 87 HB3 0.18 -0.06 0.11 -0.04 2.03 2.21 1ngaA1 MET 87 HG2 -0.19 0.24 0.12 -0.04 2.63 2.76 1ngaA1 MET 87 HG3 -0.13 0.01 -0.05 -0.04 2.56 2.35 1ngaA1 MET 87 HE3 0.10 -0.01 0.01 -0.04 2.10 2.15 1ngaA1 LYS 88 H -0.39 0.34 -0.50 -0.55 8.42 7.31 1ngaA1 LYS 88 HA -0.24 0.05 0.37 -0.75 4.32 3.75 1ngaA1 LYS 88 HB2 -0.57 0.17 0.09 -0.04 1.87 1.52 1ngaA1 LYS 88 HB3 -0.38 -0.08 0.16 -0.04 1.79 1.45 1ngaA1 LYS 88 HG2 -0.17 -0.06 0.04 -0.04 1.46 1.23 1ngaA1 LYS 88 HG3 -0.22 0.24 0.11 -0.04 1.46 1.54 1ngaA1 LYS 88 HD2 -0.19 0.00 0.06 -0.04 1.69 1.52 1ngaA1 LYS 88 HD3 -0.16 -0.06 0.04 -0.04 1.68 1.46 1ngaA1 LYS 88 HE2 -0.09 -0.03 0.01 -0.04 2.99 2.84 1ngaA1 LYS 88 HE3 -0.11 0.07 -0.01 -0.04 2.99 2.90 1ngaA1 HIS 89 H -0.52 0.38 -0.48 -0.55 8.41 7.24 1ngaA1 HIS 89 HA -0.13 0.16 0.95 -0.75 4.63 4.86 1ngaA1 HIS 89 HB2 -0.46 0.07 0.06 -0.04 3.26 2.89 1ngaA1 HIS 89 HB3 -0.13 -0.12 0.09 -0.04 3.20 3.00 1ngaA1 HIS 89 HD2 -0.36 0.02 0.00 -0.04 6.97 6.59 1ngaA1 HIS 89 HE1 -0.11 -0.05 -0.03 -0.04 7.75 7.51 1ngaA1 TRP 90 H -0.25 0.25 0.04 -0.55 7.97 7.46 1ngaA1 TRP 90 HA -0.24 0.09 0.71 -0.75 4.62 4.43 1ngaA1 TRP 90 HB2 -0.76 0.15 0.18 -0.04 3.23 2.76 1ngaA1 TRP 90 HB3 -2.07 -0.10 0.11 -0.04 3.23 1.13 1ngaA1 TRP 90 HD1 -0.17 0.03 -0.09 -0.04 7.22 6.96 1ngaA1 TRP 90 HE1 0.15 -0.11 -0.08 -0.04 10.20 10.11 1ngaA1 TRP 90 HE3 -0.24 0.09 0.01 -0.04 7.59 7.41 1ngaA1 TRP 90 HZ2 0.11 -0.07 -0.04 -0.04 7.44 7.40 1ngaA1 TRP 90 HZ3 0.01 -0.01 -0.06 -0.04 7.13 7.03 1ngaA1 TRP 90 HH2 0.06 -0.03 -0.16 -0.04 7.19 7.02 1ngaA1 PRO 91 HA 0.04 0.12 0.56 -0.51 4.44 4.64 1ngaA1 PRO 91 HB2 0.15 -0.06 -0.11 -0.04 2.28 2.22 1ngaA1 PRO 91 HB3 0.15 -0.01 0.06 -0.04 2.02 2.17 1ngaA1 PRO 91 HG2 0.28 0.22 0.04 -0.04 2.03 2.52 1ngaA1 PRO 91 HG3 0.39 -0.04 0.08 -0.04 2.03 2.42 1ngaA1 PRO 91 HD2 -0.10 0.01 0.26 -0.04 3.68 3.81 1ngaA1 PRO 91 HD3 0.31 0.16 0.22 -0.04 3.65 4.30 1ngaA1 PHE 92 H -0.62 -0.00 -0.14 -0.55 8.34 7.02 1ngaA1 PHE 92 HA 0.02 0.23 0.96 -0.75 4.62 5.08 1ngaA1 PHE 92 HB2 -0.06 0.02 0.05 -0.04 3.15 3.12 1ngaA1 PHE 92 HB3 -0.06 0.12 -0.05 -0.04 3.06 3.02 1ngaA1 PHE 92 HD2 -0.27 0.20 -0.14 -0.04 7.28 7.03 1ngaA1 PHE 92 HE2 -1.43 -0.06 -0.02 -0.04 7.38 5.83 1ngaA1 PHE 92 HZ -2.30 0.05 0.01 -0.04 7.32 5.03 1ngaA1 MET 93 H 0.18 0.29 0.25 -0.55 8.47 8.65 1ngaA1 MET 93 HA 0.09 0.16 0.64 -0.75 4.52 4.66 1ngaA1 MET 93 HB2 0.08 0.16 0.23 -0.04 2.15 2.57 1ngaA1 MET 93 HB3 0.07 -0.07 -0.07 -0.04 2.03 1.93 1ngaA1 MET 93 HG2 0.06 0.05 -0.04 -0.04 2.63 2.66 1ngaA1 MET 93 HG3 0.05 -0.03 -0.00 -0.04 2.56 2.54 1ngaA1 MET 93 HE3 0.03 -0.02 -0.05 -0.04 2.10 2.01 1ngaA1 VAL 94 H 0.15 0.30 0.23 -0.55 8.24 8.37 1ngaA1 VAL 94 HA 0.18 0.30 1.00 -0.75 4.13 4.85 1ngaA1 VAL 94 HB 0.25 0.00 0.13 -0.04 2.12 2.47 1ngaA1 VAL 94 HG13 0.30 -0.02 -0.10 -0.04 0.97 1.11 1ngaA1 VAL 94 HG23 0.33 0.02 -0.15 -0.04 0.95 1.11 1ngaA1 VAL 95 H 0.12 0.71 0.34 -0.55 8.24 8.86 1ngaA1 VAL 95 HA 0.06 0.19 0.95 -0.75 4.13 4.58 1ngaA1 VAL 95 HB -0.08 0.03 0.05 -0.04 2.12 2.07 1ngaA1 VAL 95 HG13 0.01 0.00 -0.21 -0.04 0.97 0.73 1ngaA1 VAL 95 HG23 -0.06 0.02 -0.22 -0.04 0.95 0.65 1ngaA1 ASN 96 H -0.49 0.16 0.14 -0.55 8.53 7.79 1ngaA1 ASN 96 HA -0.46 0.18 0.62 -0.75 4.76 4.35 1ngaA1 ASN 96 HB2 -2.01 0.06 0.01 -0.04 2.88 0.90 1ngaA1 ASN 96 HB3 -0.54 0.02 0.07 -0.04 2.79 2.30 1ngaA1 ASN 96 HD21 -0.05 -0.04 -0.04 -0.04 7.03 6.85 1ngaA1 ASN 96 HD22 -0.28 0.10 -0.06 -0.04 7.74 7.46 1ngaA1 ASP 97 H -0.05 0.54 -0.00 -0.55 8.40 8.34 1ngaA1 ASP 97 HA -0.07 0.13 0.73 -0.75 4.63 4.68 1ngaA1 ASP 97 HB2 -0.09 0.03 -0.30 -0.04 2.71 2.32 1ngaA1 ASP 97 HB3 0.06 0.01 0.08 -0.04 2.70 2.81 1ngaA1 ALA 98 H -0.04 0.20 -0.00 -0.55 8.40 8.00 1ngaA1 ALA 98 HA -0.01 0.05 0.31 -0.75 4.34 3.94 1ngaA1 ALA 98 HB3 0.02 0.07 0.06 -0.04 1.41 1.52 1ngaA1 GLY 99 H -0.02 0.04 -0.20 -0.55 8.43 7.71 1ngaA1 GLY 99 HA2 0.07 -0.04 0.33 -0.51 4.01 3.85 1ngaA1 GLY 99 HA3 0.05 0.23 0.68 -0.51 4.01 4.46 1ngaA1 ARG 100 H 0.09 0.46 -0.56 -0.55 8.46 7.89 1ngaA1 ARG 100 HA 0.13 0.13 0.76 -0.75 4.34 4.62 1ngaA1 ARG 100 HB2 0.30 0.12 0.12 -0.04 1.90 2.39 1ngaA1 ARG 100 HB3 0.23 0.06 0.09 -0.04 1.80 2.14 1ngaA1 ARG 100 HG2 0.04 -0.07 -0.06 -0.04 1.67 1.54 1ngaA1 ARG 100 HG3 0.02 0.07 0.04 -0.04 1.67 1.76 1ngaA1 ARG 100 HD2 -0.04 0.03 0.06 -0.04 3.22 3.23 1ngaA1 ARG 100 HD3 -0.07 -0.02 0.01 -0.04 3.22 3.09 1ngaA1 PRO 101 HA 0.37 0.25 0.68 -0.51 4.44 5.22 1ngaA1 PRO 101 HB2 0.23 0.04 -0.05 -0.04 2.28 2.45 1ngaA1 PRO 101 HB3 0.31 -0.00 -0.03 -0.04 2.02 2.25 1ngaA1 PRO 101 HG2 0.16 -0.05 0.02 -0.04 2.03 2.13 1ngaA1 PRO 101 HG3 0.14 0.08 -0.15 -0.04 2.03 2.06 1ngaA1 PRO 101 HD2 0.15 0.18 0.30 -0.04 3.68 4.26 1ngaA1 PRO 101 HD3 0.19 -0.06 0.06 -0.04 3.65 3.79 1ngaA1 LYS 102 H 0.15 0.50 0.33 -0.55 8.42 8.85 1ngaA1 LYS 102 HA 0.02 0.15 0.77 -0.75 4.32 4.51 1ngaA1 LYS 102 HB2 -0.10 -0.03 -0.13 -0.04 1.87 1.57 1ngaA1 LYS 102 HB3 -0.20 -0.01 -0.18 -0.04 1.79 1.36 1ngaA1 LYS 102 HG2 -0.46 0.01 -0.18 -0.04 1.46 0.79 1ngaA1 LYS 102 HG3 -0.10 0.04 -0.55 -0.04 1.46 0.81 1ngaA1 LYS 102 HD2 -0.74 -0.00 -0.17 -0.04 1.69 0.74 1ngaA1 LYS 102 HD3 -0.32 -0.00 -0.23 -0.04 1.68 1.09 1ngaA1 LYS 102 HE2 -0.43 -0.02 -0.51 -0.04 2.99 1.98 1ngaA1 LYS 102 HE3 -1.16 -0.12 -0.34 -0.04 2.99 1.33 1ngaA1 VAL 103 H 0.00 0.56 0.29 -0.55 8.24 8.54 1ngaA1 VAL 103 HA 0.07 0.33 0.95 -0.75 4.13 4.73 1ngaA1 VAL 103 HB -0.03 -0.10 0.11 -0.04 2.12 2.06 1ngaA1 VAL 103 HG13 -0.19 0.03 -0.14 -0.04 0.97 0.63 1ngaA1 VAL 103 HG23 -0.14 -0.01 -0.06 -0.04 0.95 0.70 1ngaA1 GLN 104 H 0.07 0.74 0.25 -0.55 8.47 8.97 1ngaA1 GLN 104 HA -0.08 0.22 1.19 -0.75 4.36 4.93 1ngaA1 GLN 104 HB2 -0.03 -0.07 -0.16 -0.04 2.15 1.85 1ngaA1 GLN 104 HB3 0.02 -0.05 0.04 -0.04 2.02 1.99 1ngaA1 GLN 104 HG2 -0.03 0.03 -0.24 -0.04 2.40 2.12 1ngaA1 GLN 104 HG3 -0.09 0.03 -0.21 -0.04 2.39 2.09 1ngaA1 GLN 104 HE21 -0.05 -0.02 -0.11 -0.04 6.97 6.75 1ngaA1 GLN 104 HE22 -0.09 -0.01 -0.18 -0.04 7.69 7.37 1ngaA1 VAL 105 H -0.10 0.83 0.41 -0.55 8.24 8.83 1ngaA1 VAL 105 HA 0.03 0.22 0.91 -0.75 4.13 4.54 1ngaA1 VAL 105 HB 0.06 -0.01 0.09 -0.04 2.12 2.21 1ngaA1 VAL 105 HG13 0.08 0.02 -0.23 -0.04 0.97 0.79 1ngaA1 VAL 105 HG23 -0.58 -0.01 -0.22 -0.04 0.95 0.10 1ngaA1 GLU 106 H 0.07 0.23 0.08 -0.55 8.60 8.43 1ngaA1 GLU 106 HA 0.02 0.20 0.76 -0.75 4.29 4.52 1ngaA1 GLU 106 HB2 0.04 0.01 -0.11 -0.04 2.09 1.98 1ngaA1 GLU 106 HB3 0.07 -0.01 0.07 -0.04 1.99 2.08 1ngaA1 GLU 106 HG2 0.04 -0.15 -0.43 -0.04 2.34 1.76 1ngaA1 GLU 106 HG3 0.02 0.08 -0.46 -0.04 2.34 1.94 1ngaA1 TYR 107 H 0.10 0.68 0.10 -0.55 8.29 8.62 1ngaA1 TYR 107 HA 0.12 0.17 0.78 -0.75 4.56 4.87 1ngaA1 TYR 107 HB2 -0.06 -0.05 -0.11 -0.04 3.06 2.80 1ngaA1 TYR 107 HB3 -0.02 0.05 0.06 -0.04 2.98 3.03 1ngaA1 TYR 107 HD2 0.15 0.04 -0.02 -0.04 7.15 7.27 1ngaA1 TYR 107 HE2 0.11 -0.07 -0.26 -0.04 6.85 6.59 1ngaA1 LYS 108 H 0.05 0.51 0.08 -0.55 8.42 8.50 1ngaA1 LYS 108 HA -0.09 0.12 0.52 -0.75 4.32 4.11 1ngaA1 LYS 108 HB2 -0.39 0.11 -0.00 -0.04 1.87 1.54 1ngaA1 LYS 108 HB3 -0.21 -0.04 0.24 -0.04 1.79 1.75 1ngaA1 LYS 108 HG2 -0.29 0.47 0.10 -0.04 1.46 1.70 1ngaA1 LYS 108 HG3 -1.26 -0.12 -0.24 -0.04 1.46 -0.20 1ngaA1 LYS 108 HD2 -0.63 -0.04 -0.09 -0.04 1.69 0.90 1ngaA1 LYS 108 HD3 -0.25 -0.03 0.01 -0.04 1.68 1.37 1ngaA1 LYS 108 HE2 -0.11 0.08 -0.03 -0.04 2.99 2.89 1ngaA1 LYS 108 HE3 -0.25 -0.06 -0.19 -0.04 2.99 2.44 1ngaA1 GLY 109 H 0.01 0.07 -0.30 -0.55 8.43 7.66 1ngaA1 GLY 109 HA2 0.00 -0.03 0.21 -0.51 4.01 3.68 1ngaA1 GLY 109 HA3 -0.02 0.07 0.25 -0.51 4.01 3.80 1ngaA1 GLU 110 H -0.04 0.47 -1.05 -0.55 8.60 7.43 1ngaA1 GLU 110 HA -0.03 0.05 0.74 -0.75 4.29 4.30 1ngaA1 GLU 110 HB2 -0.06 0.13 0.10 -0.04 2.09 2.23 1ngaA1 GLU 110 HB3 -0.03 -0.01 -0.04 -0.04 1.99 1.86 1ngaA1 GLU 110 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.26 1ngaA1 GLU 110 HG3 -0.04 -0.03 0.00 -0.04 2.34 2.24 1ngaA1 THR 111 H -0.03 0.12 0.14 -0.55 8.28 7.96 1ngaA1 THR 111 HA -0.03 0.11 0.60 -0.75 4.39 4.31 1ngaA1 THR 111 HB -0.05 -0.04 0.11 -0.04 4.32 4.30 1ngaA1 THR 111 HG23 -0.05 0.00 -0.19 -0.04 1.22 0.94 1ngaA1 LYS 112 H -0.11 0.85 0.46 -0.55 8.42 9.06 1ngaA1 LYS 112 HA -0.24 0.11 0.84 -0.75 4.32 4.28 1ngaA1 LYS 112 HB2 -0.20 -0.03 -0.02 -0.04 1.87 1.59 1ngaA1 LYS 112 HB3 -0.60 -0.00 -0.02 -0.04 1.79 1.12 1ngaA1 LYS 112 HG2 -0.17 -0.02 -0.03 -0.04 1.46 1.19 1ngaA1 LYS 112 HG3 -0.10 0.13 -0.66 -0.04 1.46 0.79 1ngaA1 LYS 112 HD2 0.12 0.07 -0.10 -0.04 1.69 1.74 1ngaA1 LYS 112 HD3 0.12 -0.05 -0.09 -0.04 1.68 1.62 1ngaA1 LYS 112 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.87 1ngaA1 LYS 112 HE3 -0.01 -0.00 -0.13 -0.04 2.99 2.80 1ngaA1 SER 113 H -0.46 0.23 0.19 -0.55 8.46 7.87 1ngaA1 SER 113 HA -0.25 0.38 1.13 -0.75 4.49 5.01 1ngaA1 SER 113 HB2 -0.19 -0.00 -0.21 -0.04 3.95 3.50 1ngaA1 SER 113 HB3 -0.19 -0.02 -0.18 -0.04 3.93 3.49 1ngaA1 PHE 114 H -0.05 0.60 0.31 -0.55 8.34 8.65 1ngaA1 PHE 114 HA -0.16 0.19 0.97 -0.75 4.62 4.86 1ngaA1 PHE 114 HB2 -0.11 -0.03 -0.03 -0.04 3.15 2.93 1ngaA1 PHE 114 HB3 -0.05 -0.03 -0.02 -0.04 3.06 2.92 1ngaA1 PHE 114 HD2 -0.18 0.00 -0.13 -0.04 7.28 6.93 1ngaA1 PHE 114 HE2 -0.57 0.02 -0.16 -0.04 7.38 6.63 1ngaA1 PHE 114 HZ -0.30 0.02 -0.13 -0.04 7.32 6.86 1ngaA1 TYR 115 H 0.14 0.16 0.17 -0.55 8.29 8.21 1ngaA1 TYR 115 HA 0.04 0.32 0.73 -0.75 4.56 4.90 1ngaA1 TYR 115 HB2 0.04 -0.03 0.17 -0.04 3.06 3.20 1ngaA1 TYR 115 HB3 0.03 -0.08 0.08 -0.04 2.98 2.97 1ngaA1 TYR 115 HD2 0.02 0.09 0.07 -0.04 7.15 7.29 1ngaA1 TYR 115 HE2 0.00 0.03 -0.04 -0.04 6.85 6.80 1ngaA1 PRO 116 HA 0.00 0.05 0.36 -0.51 4.44 4.34 1ngaA1 PRO 116 HB2 0.03 -0.00 -0.01 -0.04 2.28 2.26 1ngaA1 PRO 116 HB3 0.02 0.08 0.05 -0.04 2.02 2.13 1ngaA1 PRO 116 HG2 0.08 -0.11 0.07 -0.04 2.03 2.03 1ngaA1 PRO 116 HG3 0.09 0.18 -0.11 -0.04 2.03 2.14 1ngaA1 PRO 116 HD2 0.31 0.17 0.29 -0.04 3.68 4.40 1ngaA1 PRO 116 HD3 0.14 0.25 0.13 -0.04 3.65 4.14 1ngaA1 GLU 117 H 0.08 0.14 -0.31 -0.55 8.60 7.97 1ngaA1 GLU 117 HA 0.02 0.07 0.39 -0.75 4.29 4.01 1ngaA1 GLU 117 HB2 0.02 0.07 -0.01 -0.04 2.09 2.13 1ngaA1 GLU 117 HB3 0.01 -0.01 0.08 -0.04 1.99 2.04 1ngaA1 GLU 117 HG2 0.09 -0.06 -0.06 -0.04 2.34 2.26 1ngaA1 GLU 117 HG3 0.00 0.09 -0.07 -0.04 2.34 2.32 1ngaA1 GLU 118 H 0.11 0.46 -0.23 -0.55 8.60 8.39 1ngaA1 GLU 118 HA 0.04 0.14 0.49 -0.75 4.29 4.20 1ngaA1 GLU 118 HB2 0.17 0.06 0.09 -0.04 2.09 2.37 1ngaA1 GLU 118 HB3 0.12 0.05 -0.00 -0.04 1.99 2.12 1ngaA1 GLU 118 HG2 0.13 0.07 0.00 -0.04 2.34 2.50 1ngaA1 GLU 118 HG3 0.21 -0.11 0.07 -0.04 2.34 2.47 1ngaA1 VAL 119 H -0.02 0.27 -0.20 -0.55 8.24 7.74 1ngaA1 VAL 119 HA -0.17 0.10 0.37 -0.75 4.13 3.67 1ngaA1 VAL 119 HB -0.10 0.06 0.08 -0.04 2.12 2.11 1ngaA1 VAL 119 HG13 -0.19 -0.01 -0.17 -0.04 0.97 0.56 1ngaA1 VAL 119 HG23 -0.12 0.02 -0.11 -0.04 0.95 0.70 1ngaA1 SER 120 H -0.03 0.46 -0.16 -0.55 8.46 8.19 1ngaA1 SER 120 HA -0.04 -0.01 0.31 -0.75 4.49 3.99 1ngaA1 SER 120 HB2 0.00 0.10 0.07 -0.04 3.95 4.09 1ngaA1 SER 120 HB3 0.00 -0.00 -0.03 -0.04 3.93 3.86 1ngaA1 SER 121 H -0.02 0.43 -0.32 -0.55 8.46 8.01 1ngaA1 SER 121 HA -0.01 0.07 0.29 -0.75 4.49 4.08 1ngaA1 SER 121 HB2 -0.00 0.02 -0.04 -0.04 3.95 3.89 1ngaA1 SER 121 HB3 0.00 0.03 0.20 -0.04 3.93 4.13 1ngaA1 MET 122 H -0.07 0.35 -0.56 -0.55 8.47 7.64 1ngaA1 MET 122 HA -0.07 0.06 0.42 -0.75 4.52 4.18 1ngaA1 MET 122 HB2 -0.14 0.24 0.16 -0.04 2.15 2.37 1ngaA1 MET 122 HB3 -0.15 -0.08 -0.00 -0.04 2.03 1.75 1ngaA1 MET 122 HG2 -0.12 -0.03 -0.01 -0.04 2.63 2.43 1ngaA1 MET 122 HG3 -0.13 0.35 0.08 -0.04 2.56 2.82 1ngaA1 MET 122 HE3 -0.62 0.01 -0.24 -0.04 2.10 1.21 1ngaA1 VAL 123 H -0.06 0.37 -0.10 -0.55 8.24 7.89 1ngaA1 VAL 123 HA -0.05 -0.01 0.38 -0.75 4.13 3.70 1ngaA1 VAL 123 HB -0.03 0.11 0.10 -0.04 2.12 2.27 1ngaA1 VAL 123 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.79 1ngaA1 VAL 123 HG23 -0.05 0.03 -0.09 -0.04 0.95 0.80 1ngaA1 LEU 124 H -0.03 0.71 -0.14 -0.55 8.37 8.37 1ngaA1 LEU 124 HA -0.01 -0.07 0.30 -0.75 4.35 3.81 1ngaA1 LEU 124 HB2 -0.01 0.09 0.05 -0.04 1.64 1.73 1ngaA1 LEU 124 HB3 -0.01 0.10 -0.10 -0.04 1.64 1.58 1ngaA1 LEU 124 HG -0.00 0.00 -0.10 -0.04 1.64 1.50 1ngaA1 LEU 124 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.74 1ngaA1 LEU 124 HD23 0.00 0.01 -0.33 -0.04 0.89 0.53 1ngaA1 THR 125 H -0.03 0.52 -0.33 -0.55 8.28 7.89 1ngaA1 THR 125 HA -0.01 0.12 0.46 -0.75 4.39 4.20 1ngaA1 THR 125 HB -0.03 0.13 0.22 -0.04 4.32 4.60 1ngaA1 THR 125 HG23 -0.02 -0.03 -0.06 -0.04 1.22 1.08 1ngaA1 LYS 126 H -0.03 0.45 -0.18 -0.55 8.42 8.11 1ngaA1 LYS 126 HA -0.02 -0.00 0.35 -0.75 4.32 3.90 1ngaA1 LYS 126 HB2 -0.04 0.04 0.11 -0.04 1.87 1.94 1ngaA1 LYS 126 HB3 -0.02 0.19 0.15 -0.04 1.79 2.06 1ngaA1 LYS 126 HG2 -0.02 -0.09 -0.09 -0.04 1.46 1.21 1ngaA1 LYS 126 HG3 -0.01 -0.04 -0.15 -0.04 1.46 1.21 1ngaA1 LYS 126 HD2 -0.02 0.01 0.07 -0.04 1.69 1.71 1ngaA1 LYS 126 HD3 -0.03 0.03 0.02 -0.04 1.68 1.65 1ngaA1 LYS 126 HE2 -0.02 0.01 0.07 -0.04 2.99 3.02 1ngaA1 LYS 126 HE3 -0.03 0.08 0.06 -0.04 2.99 3.06 1ngaA1 MET 127 H -0.01 0.49 -0.21 -0.55 8.47 8.19 1ngaA1 MET 127 HA -0.01 -0.04 0.34 -0.75 4.52 4.06 1ngaA1 MET 127 HB2 -0.01 0.19 0.07 -0.04 2.15 2.36 1ngaA1 MET 127 HB3 -0.01 -0.04 -0.08 -0.04 2.03 1.86 1ngaA1 MET 127 HG2 -0.01 0.17 -0.08 -0.04 2.63 2.68 1ngaA1 MET 127 HG3 -0.00 -0.07 -0.14 -0.04 2.56 2.31 1ngaA1 MET 127 HE3 0.01 -0.02 -0.10 -0.04 2.10 1.94 1ngaA1 LYS 128 H -0.01 0.55 -0.23 -0.55 8.42 8.18 1ngaA1 LYS 128 HA -0.00 -0.02 0.35 -0.75 4.32 3.90 1ngaA1 LYS 128 HB2 -0.00 0.08 0.12 -0.04 1.87 2.03 1ngaA1 LYS 128 HB3 -0.00 0.16 0.22 -0.04 1.79 2.12 1ngaA1 LYS 128 HG2 0.00 -0.12 -0.05 -0.04 1.46 1.25 1ngaA1 LYS 128 HG3 0.00 0.00 -0.01 -0.04 1.46 1.42 1ngaA1 LYS 128 HD2 -0.00 0.06 -0.01 -0.04 1.69 1.70 1ngaA1 LYS 128 HD3 -0.00 -0.08 0.03 -0.04 1.68 1.59 1ngaA1 LYS 128 HE2 0.00 0.07 0.00 -0.04 2.99 3.02 1ngaA1 LYS 128 HE3 0.00 0.04 0.05 -0.04 2.99 3.04 1ngaA1 GLU 129 H -0.00 0.62 -0.07 -0.55 8.60 8.59 1ngaA1 GLU 129 HA 0.01 0.02 0.32 -0.75 4.29 3.89 1ngaA1 GLU 129 HB2 -0.00 0.01 0.01 -0.04 2.09 2.07 1ngaA1 GLU 129 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 1ngaA1 GLU 129 HG2 -0.01 0.59 0.18 -0.04 2.34 3.06 1ngaA1 GLU 129 HG3 -0.01 -0.13 -0.01 -0.04 2.34 2.15 1ngaA1 ILE 130 H 0.00 0.50 -0.25 -0.55 8.25 7.95 1ngaA1 ILE 130 HA 0.02 -0.03 0.46 -0.75 4.18 3.88 1ngaA1 ILE 130 HB -0.01 0.17 0.15 -0.04 1.89 2.16 1ngaA1 ILE 130 HG12 0.00 -0.16 0.05 -0.04 1.49 1.34 1ngaA1 ILE 130 HG13 -0.00 0.27 0.10 -0.04 1.21 1.54 1ngaA1 ILE 130 HG23 -0.01 0.00 -0.26 -0.04 0.93 0.62 1ngaA1 ILE 130 HD13 -0.01 -0.06 -0.13 -0.04 0.88 0.65 1ngaA1 ALA 131 H 0.01 0.60 -0.07 -0.55 8.40 8.40 1ngaA1 ALA 131 HA 0.03 -0.02 0.35 -0.75 4.34 3.95 1ngaA1 ALA 131 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 1ngaA1 GLU 132 H 0.03 0.68 -0.04 -0.55 8.60 8.72 1ngaA1 GLU 132 HA 0.03 0.12 0.41 -0.75 4.29 4.10 1ngaA1 GLU 132 HB2 0.02 0.03 0.13 -0.04 2.09 2.22 1ngaA1 GLU 132 HB3 0.01 -0.06 -0.01 -0.04 1.99 1.89 1ngaA1 GLU 132 HG2 0.01 0.06 0.21 -0.04 2.34 2.58 1ngaA1 GLU 132 HG3 0.01 0.21 0.13 -0.04 2.34 2.65 1ngaA1 ALA 133 H 0.04 0.61 -0.18 -0.55 8.40 8.32 1ngaA1 ALA 133 HA 0.02 -0.02 0.40 -0.75 4.34 3.99 1ngaA1 ALA 133 HB3 0.04 0.00 0.11 -0.04 1.41 1.52 1ngaA1 TYR 134 H 0.16 0.43 -0.21 -0.55 8.29 8.11 1ngaA1 TYR 134 HA -0.01 -0.01 0.44 -0.75 4.56 4.23 1ngaA1 TYR 134 HB2 -0.01 0.01 0.13 -0.04 3.06 3.14 1ngaA1 TYR 134 HB3 -0.01 0.13 0.23 -0.04 2.98 3.28 1ngaA1 TYR 134 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.05 1ngaA1 TYR 134 HE2 -0.03 -0.03 -0.05 -0.04 6.85 6.71 1ngaA1 LEU 135 H 0.15 0.77 0.11 -0.55 8.37 8.85 1ngaA1 LEU 135 HA -0.07 0.01 0.40 -0.75 4.35 3.93 1ngaA1 LEU 135 HB2 0.04 0.03 0.02 -0.04 1.64 1.69 1ngaA1 LEU 135 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.55 1ngaA1 LEU 135 HG 0.18 0.10 0.03 -0.04 1.64 1.91 1ngaA1 LEU 135 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.77 1ngaA1 LEU 135 HD23 0.14 -0.03 -0.06 -0.04 0.89 0.90 1ngaA1 GLY 136 H -0.01 0.55 -0.29 -0.55 8.43 8.13 1ngaA1 GLY 136 HA2 -0.02 0.01 0.28 -0.51 4.01 3.77 1ngaA1 GLY 136 HA3 -0.04 0.02 0.48 -0.51 4.01 3.96 1ngaA1 LYS 137 H 0.00 0.28 -0.01 -0.55 8.42 8.14 1ngaA1 LYS 137 HA -0.00 0.05 0.57 -0.75 4.32 4.18 1ngaA1 LYS 137 HB2 -0.01 0.12 -0.25 -0.04 1.87 1.69 1ngaA1 LYS 137 HB3 -0.00 -0.01 -0.19 -0.04 1.79 1.54 1ngaA1 LYS 137 HG2 -0.00 0.03 0.01 -0.04 1.46 1.46 1ngaA1 LYS 137 HG3 0.00 0.16 0.03 -0.04 1.46 1.61 1ngaA1 LYS 137 HD2 -0.00 -0.13 0.19 -0.04 1.69 1.70 1ngaA1 LYS 137 HD3 -0.00 0.04 0.09 -0.04 1.68 1.77 1ngaA1 LYS 137 HE2 -0.00 -0.05 0.05 -0.04 2.99 2.95 1ngaA1 LYS 137 HE3 -0.00 0.07 0.05 -0.04 2.99 3.07 1ngaA1 THR 138 H 0.00 0.12 0.11 -0.55 8.28 7.97 1ngaA1 THR 138 HA 0.01 0.04 0.54 -0.75 4.39 4.22 1ngaA1 THR 138 HB 0.00 0.03 -0.09 -0.04 4.32 4.22 1ngaA1 THR 138 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 1ngaA1 VAL 139 H 0.01 0.16 0.18 -0.55 8.24 8.03 1ngaA1 VAL 139 HA 0.01 0.21 0.72 -0.75 4.13 4.31 1ngaA1 VAL 139 HB 0.01 -0.04 0.13 -0.04 2.12 2.18 1ngaA1 VAL 139 HG13 0.00 0.01 -0.20 -0.04 0.97 0.75 1ngaA1 VAL 139 HG23 0.02 0.03 -0.16 -0.04 0.95 0.80 1ngaA1 THR 140 H 0.00 0.16 0.11 -0.55 8.28 8.00 1ngaA1 THR 140 HA 0.00 0.31 1.01 -0.75 4.39 4.96 1ngaA1 THR 140 HB 0.00 -0.01 0.12 -0.04 4.32 4.38 1ngaA1 THR 140 HG23 0.00 0.00 -0.08 -0.04 1.22 1.10 1ngaA1 ASN 141 H 0.00 0.14 0.16 -0.55 8.53 8.29 1ngaA1 ASN 141 HA -0.00 0.26 0.67 -0.75 4.76 4.93 1ngaA1 ASN 141 HB2 -0.00 -0.00 0.12 -0.04 2.88 2.95 1ngaA1 ASN 141 HB3 -0.00 0.02 0.08 -0.04 2.79 2.84 1ngaA1 ASN 141 HD21 -0.00 0.01 0.04 -0.04 7.03 7.04 1ngaA1 ASN 141 HD22 -0.00 0.06 0.04 -0.04 7.74 7.80 1ngaA1 ALA 142 H -0.01 0.52 0.41 -0.55 8.40 8.77 1ngaA1 ALA 142 HA -0.01 0.20 0.78 -0.75 4.34 4.56 1ngaA1 ALA 142 HB3 -0.01 0.01 -0.22 -0.04 1.41 1.15 1ngaA1 VAL 143 H -0.01 0.63 0.35 -0.55 8.24 8.66 1ngaA1 VAL 143 HA -0.02 0.18 0.98 -0.75 4.13 4.52 1ngaA1 VAL 143 HB -0.02 0.02 0.18 -0.04 2.12 2.25 1ngaA1 VAL 143 HG13 -0.03 0.00 -0.12 -0.04 0.97 0.78 1ngaA1 VAL 143 HG23 -0.02 -0.00 -0.16 -0.04 0.95 0.72 1ngaA1 VAL 144 H -0.02 0.42 0.25 -0.55 8.24 8.34 1ngaA1 VAL 144 HA -0.02 0.28 1.03 -0.75 4.13 4.67 1ngaA1 VAL 144 HB -0.01 -0.01 0.02 -0.04 2.12 2.08 1ngaA1 VAL 144 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.92 1ngaA1 VAL 144 HG23 -0.01 0.00 -0.19 -0.04 0.95 0.71 1ngaA1 THR 145 H -0.04 0.29 0.33 -0.55 8.28 8.32 1ngaA1 THR 145 HA -0.07 0.41 0.98 -0.75 4.39 4.95 1ngaA1 THR 145 HB -0.09 -0.10 -0.07 -0.04 4.32 4.03 1ngaA1 THR 145 HG23 -0.05 0.03 -0.21 -0.04 1.22 0.94 1ngaA1 VAL 146 H -0.15 0.48 0.27 -0.55 8.24 8.29 1ngaA1 VAL 146 HA -0.38 0.13 0.68 -0.75 4.13 3.82 1ngaA1 VAL 146 HB -0.08 0.01 -0.30 -0.04 2.12 1.71 1ngaA1 VAL 146 HG13 -0.15 -0.02 -0.20 -0.04 0.97 0.56 1ngaA1 VAL 146 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.85 1ngaA1 PRO 147 HA -0.37 -0.03 0.58 -0.51 4.44 4.11 1ngaA1 PRO 147 HB2 -1.51 -0.00 -0.02 -0.04 2.28 0.70 1ngaA1 PRO 147 HB3 -0.79 0.02 0.09 -0.04 2.02 1.30 1ngaA1 PRO 147 HG2 -0.72 0.10 0.03 -0.04 2.03 1.40 1ngaA1 PRO 147 HG3 -0.43 -0.00 0.04 -0.04 2.03 1.59 1ngaA1 PRO 147 HD2 -2.62 0.16 0.16 -0.04 3.68 1.33 1ngaA1 PRO 147 HD3 -0.80 0.20 0.16 -0.04 3.65 3.17 1ngaA1 ALA 148 H -0.21 0.11 0.19 -0.55 8.40 7.93 1ngaA1 ALA 148 HA -0.10 0.13 0.41 -0.75 4.34 4.02 1ngaA1 ALA 148 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1ngaA1 TYR 149 H -0.39 -0.05 -0.25 -0.55 8.29 7.04 1ngaA1 TYR 149 HA 0.06 0.23 0.46 -0.75 4.56 4.55 1ngaA1 TYR 149 HB2 0.07 0.04 0.05 -0.04 3.06 3.18 1ngaA1 TYR 149 HB3 0.03 0.01 -0.01 -0.04 2.98 2.97 1ngaA1 TYR 149 HD2 0.10 0.01 -0.18 -0.04 7.15 7.04 1ngaA1 TYR 149 HE2 0.15 0.01 -0.07 -0.04 6.85 6.90 1ngaA1 PHE 150 H -0.10 0.26 -0.54 -0.55 8.34 7.41 1ngaA1 PHE 150 HA 0.00 -0.04 0.40 -0.75 4.62 4.23 1ngaA1 PHE 150 HB2 -0.15 0.19 0.00 -0.04 3.15 3.15 1ngaA1 PHE 150 HB3 -0.06 0.04 -0.13 -0.04 3.06 2.87 1ngaA1 PHE 150 HD2 -0.14 -0.02 -0.19 -0.04 7.28 6.88 1ngaA1 PHE 150 HE2 0.05 0.00 -0.04 -0.04 7.38 7.35 1ngaA1 PHE 150 HZ 0.02 0.07 -0.00 -0.04 7.32 7.37 1ngaA1 ASN 151 H -0.00 0.03 0.19 -0.55 8.53 8.20 1ngaA1 ASN 151 HA 0.05 0.25 0.61 -0.75 4.76 4.91 1ngaA1 ASN 151 HB2 0.01 -0.07 0.23 -0.04 2.88 3.01 1ngaA1 ASN 151 HB3 0.03 0.14 0.16 -0.04 2.79 3.08 1ngaA1 ASN 151 HD21 -0.05 0.07 0.06 -0.04 7.03 7.08 1ngaA1 ASN 151 HD22 -0.00 0.09 0.09 -0.04 7.74 7.87 1ngaA1 ASP 152 H 0.01 0.20 0.17 -0.55 8.40 8.23 1ngaA1 ASP 152 HA 0.01 0.14 0.37 -0.75 4.63 4.40 1ngaA1 ASP 152 HB2 -0.00 -0.03 0.13 -0.04 2.71 2.77 1ngaA1 ASP 152 HB3 0.00 0.06 0.04 -0.04 2.70 2.76 1ngaA1 SER 153 H -0.02 0.10 -0.07 -0.55 8.46 7.93 1ngaA1 SER 153 HA -0.03 0.10 0.48 -0.75 4.49 4.29 1ngaA1 SER 153 HB2 -0.05 0.01 0.17 -0.04 3.95 4.04 1ngaA1 SER 153 HB3 -0.04 0.10 0.12 -0.04 3.93 4.08 1ngaA1 GLN 154 H -0.12 0.07 -0.19 -0.55 8.47 7.69 1ngaA1 GLN 154 HA -0.18 0.02 0.25 -0.75 4.36 3.70 1ngaA1 GLN 154 HB2 -0.39 0.03 0.03 -0.04 2.15 1.78 1ngaA1 GLN 154 HB3 -1.18 0.03 -0.05 -0.04 2.02 0.78 1ngaA1 GLN 154 HG2 -0.43 0.32 -0.01 -0.04 2.40 2.24 1ngaA1 GLN 154 HG3 -0.24 -0.07 0.03 -0.04 2.39 2.06 1ngaA1 GLN 154 HE21 -0.17 -0.04 -0.03 -0.04 6.97 6.69 1ngaA1 GLN 154 HE22 -0.52 0.19 -0.04 -0.04 7.69 7.29 1ngaA1 ARG 155 H -0.00 0.47 -0.33 -0.55 8.46 8.05 1ngaA1 ARG 155 HA 0.12 0.03 0.37 -0.75 4.34 4.10 1ngaA1 ARG 155 HB2 0.03 0.05 0.06 -0.04 1.90 2.00 1ngaA1 ARG 155 HB3 0.04 -0.01 -0.05 -0.04 1.80 1.74 1ngaA1 ARG 155 HG2 0.10 -0.06 -0.12 -0.04 1.67 1.55 1ngaA1 ARG 155 HG3 0.13 0.04 -0.22 -0.04 1.67 1.59 1ngaA1 ARG 155 HD2 0.04 -0.07 -0.18 -0.04 3.22 2.96 1ngaA1 ARG 155 HD3 0.03 -0.01 -0.09 -0.04 3.22 3.10 1ngaA1 GLN 156 H -0.00 0.54 -0.17 -0.55 8.47 8.28 1ngaA1 GLN 156 HA 0.00 0.04 0.39 -0.75 4.36 4.04 1ngaA1 GLN 156 HB2 -0.02 0.15 0.33 -0.04 2.15 2.57 1ngaA1 GLN 156 HB3 -0.02 -0.05 0.05 -0.04 2.02 1.96 1ngaA1 GLN 156 HG2 -0.00 -0.00 0.06 -0.04 2.40 2.41 1ngaA1 GLN 156 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.34 1ngaA1 GLN 156 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1ngaA1 GLN 156 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 1ngaA1 ALA 157 H -0.02 0.68 -0.01 -0.55 8.40 8.50 1ngaA1 ALA 157 HA -0.01 -0.01 0.34 -0.75 4.34 3.91 1ngaA1 ALA 157 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1ngaA1 THR 158 H 0.04 0.50 -0.39 -0.55 8.28 7.88 1ngaA1 THR 158 HA 0.05 -0.04 0.37 -0.75 4.39 4.01 1ngaA1 THR 158 HB 0.08 0.17 0.10 -0.04 4.32 4.63 1ngaA1 THR 158 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 1ngaA1 LYS 159 H 0.02 0.54 -0.16 -0.55 8.42 8.26 1ngaA1 LYS 159 HA 0.01 0.00 0.36 -0.75 4.32 3.93 1ngaA1 LYS 159 HB2 0.01 0.03 0.12 -0.04 1.87 1.99 1ngaA1 LYS 159 HB3 0.00 0.16 0.24 -0.04 1.79 2.15 1ngaA1 LYS 159 HG2 0.00 -0.06 -0.11 -0.04 1.46 1.25 1ngaA1 LYS 159 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 1ngaA1 LYS 159 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.66 1ngaA1 LYS 159 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1ngaA1 LYS 159 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1ngaA1 LYS 159 HE3 -0.00 0.05 0.03 -0.04 2.99 3.03 1ngaA1 ASP 160 H 0.00 0.65 -0.04 -0.55 8.40 8.46 1ngaA1 ASP 160 HA -0.00 0.02 0.43 -0.75 4.63 4.33 1ngaA1 ASP 160 HB2 -0.01 0.03 0.14 -0.04 2.71 2.83 1ngaA1 ASP 160 HB3 -0.01 -0.05 -0.01 -0.04 2.70 2.59 1ngaA1 ALA 161 H 0.01 0.64 -0.12 -0.55 8.40 8.38 1ngaA1 ALA 161 HA 0.01 0.03 0.33 -0.75 4.34 3.96 1ngaA1 ALA 161 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1ngaA1 GLY 162 H 0.01 0.34 -0.55 -0.55 8.43 7.69 1ngaA1 GLY 162 HA2 0.00 -0.02 0.32 -0.51 4.01 3.81 1ngaA1 GLY 162 HA3 0.00 0.06 0.28 -0.51 4.01 3.83 1ngaA1 THR 163 H 0.00 0.44 0.10 -0.55 8.28 8.28 1ngaA1 THR 163 HA 0.00 0.24 0.43 -0.75 4.39 4.31 1ngaA1 THR 163 HB 0.00 -0.04 0.06 -0.04 4.32 4.30 1ngaA1 THR 163 HG23 0.00 0.05 0.08 -0.04 1.22 1.31 1ngaA1 ILE 164 H 0.01 0.60 -0.11 -0.55 8.25 8.20 1ngaA1 ILE 164 HA 0.01 0.06 0.41 -0.75 4.18 3.92 1ngaA1 ILE 164 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 1ngaA1 ILE 164 HG12 0.01 0.18 0.03 -0.04 1.49 1.67 1ngaA1 ILE 164 HG13 0.01 0.03 -0.17 -0.04 1.21 1.03 1ngaA1 ILE 164 HG23 0.02 0.01 -0.01 -0.04 0.93 0.91 1ngaA1 ILE 164 HD13 0.04 -0.03 -0.15 -0.04 0.88 0.70 1ngaA1 ALA 165 H 0.00 0.38 -0.59 -0.55 8.40 7.64 1ngaA1 ALA 165 HA -0.00 0.06 0.63 -0.75 4.34 4.27 1ngaA1 ALA 165 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.45 1ngaA1 GLY 166 H 0.00 0.46 -0.37 -0.55 8.43 7.98 1ngaA1 GLY 166 HA2 0.00 0.01 0.26 -0.51 4.01 3.77 1ngaA1 GLY 166 HA3 0.00 0.03 0.45 -0.51 4.01 3.98 1ngaA1 LEU 167 H 0.00 0.40 -0.05 -0.55 8.37 8.18 1ngaA1 LEU 167 HA -0.00 0.29 0.82 -0.75 4.35 4.71 1ngaA1 LEU 167 HB2 -0.00 0.08 -0.07 -0.04 1.64 1.61 1ngaA1 LEU 167 HB3 -0.00 -0.17 -0.22 -0.04 1.64 1.21 1ngaA1 LEU 167 HG -0.00 -0.04 -0.25 -0.04 1.64 1.31 1ngaA1 LEU 167 HD13 -0.00 0.04 -0.20 -0.04 0.93 0.73 1ngaA1 LEU 167 HD23 -0.00 -0.04 -0.16 -0.04 0.89 0.64 1ngaA1 ASN 168 H -0.00 0.72 0.09 -0.55 8.53 8.80 1ngaA1 ASN 168 HA -0.00 0.08 0.67 -0.75 4.76 4.75 1ngaA1 ASN 168 HB2 -0.00 0.02 -0.03 -0.04 2.88 2.83 1ngaA1 ASN 168 HB3 -0.00 -0.03 -0.04 -0.04 2.79 2.68 1ngaA1 ASN 168 HD21 -0.00 0.03 -0.07 -0.04 7.03 6.95 1ngaA1 ASN 168 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 1ngaA1 VAL 169 H -0.00 0.23 -0.02 -0.55 8.24 7.90 1ngaA1 VAL 169 HA -0.01 0.15 0.56 -0.75 4.13 4.08 1ngaA1 VAL 169 HB -0.00 -0.02 0.13 -0.04 2.12 2.19 1ngaA1 VAL 169 HG13 -0.00 -0.04 -0.18 -0.04 0.97 0.70 1ngaA1 VAL 169 HG23 -0.00 0.04 -0.03 -0.04 0.95 0.92 1ngaA1 LEU 170 H -0.01 0.52 0.47 -0.55 8.37 8.81 1ngaA1 LEU 170 HA -0.01 0.03 0.41 -0.75 4.35 4.03 1ngaA1 LEU 170 HB2 -0.01 0.07 0.13 -0.04 1.64 1.79 1ngaA1 LEU 170 HB3 -0.01 -0.02 -0.09 -0.04 1.64 1.48 1ngaA1 LEU 170 HG -0.01 0.04 -0.01 -0.04 1.64 1.62 1ngaA1 LEU 170 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1ngaA1 LEU 170 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 1ngaA1 ARG 171 H -0.01 0.23 0.03 -0.55 8.46 8.16 1ngaA1 ARG 171 HA -0.01 0.09 0.43 -0.75 4.34 4.09 1ngaA1 ARG 171 HB2 -0.01 0.23 -0.24 -0.04 1.90 1.84 1ngaA1 ARG 171 HB3 -0.02 -0.07 -0.16 -0.04 1.80 1.50 1ngaA1 ARG 171 HG2 -0.03 -0.09 -0.32 -0.04 1.67 1.19 1ngaA1 ARG 171 HG3 -0.02 -0.06 -0.00 -0.04 1.67 1.55 1ngaA1 ARG 171 HD2 -0.02 0.00 -0.08 -0.04 3.22 3.08 1ngaA1 ARG 171 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.08 1ngaA1 ILE 172 H -0.01 0.22 0.08 -0.55 8.25 7.99 1ngaA1 ILE 172 HA -0.02 0.35 0.94 -0.75 4.18 4.69 1ngaA1 ILE 172 HB -0.00 -0.03 0.13 -0.04 1.89 1.95 1ngaA1 ILE 172 HG12 -0.00 -0.04 -0.19 -0.04 1.49 1.22 1ngaA1 ILE 172 HG13 0.01 0.03 -0.05 -0.04 1.21 1.17 1ngaA1 ILE 172 HG23 -0.00 -0.01 -0.20 -0.04 0.93 0.68 1ngaA1 ILE 172 HD13 0.00 0.01 -0.13 -0.04 0.88 0.72 1ngaA1 ILE 173 H -0.05 0.44 0.16 -0.55 8.25 8.25 1ngaA1 ILE 173 HA -0.06 0.22 0.97 -0.75 4.18 4.55 1ngaA1 ILE 173 HB -0.11 -0.04 -0.00 -0.04 1.89 1.69 1ngaA1 ILE 173 HG12 -0.06 0.06 -0.12 -0.04 1.49 1.33 1ngaA1 ILE 173 HG13 -0.08 -0.06 -0.30 -0.04 1.21 0.73 1ngaA1 ILE 173 HG23 -0.06 0.02 -0.25 -0.04 0.93 0.61 1ngaA1 ILE 173 HD13 -0.08 -0.01 -0.20 -0.04 0.88 0.56 1ngaA1 ASN 174 H -0.10 0.14 0.10 -0.55 8.53 8.13 1ngaA1 ASN 174 HA -0.13 0.40 0.47 -0.75 4.76 4.74 1ngaA1 ASN 174 HB2 -0.12 -0.12 0.06 -0.04 2.88 2.66 1ngaA1 ASN 174 HB3 -0.11 -0.12 0.03 -0.04 2.79 2.55 1ngaA1 ASN 174 HD21 -0.03 0.14 0.05 -0.04 7.03 7.15 1ngaA1 ASN 174 HD22 -0.05 -0.10 0.03 -0.04 7.74 7.58 1ngaA1 SER 175 H -0.15 0.41 0.22 -0.55 8.46 8.39 1ngaA1 SER 175 HA -0.08 0.11 0.38 -0.75 4.49 4.15 1ngaA1 SER 175 HB2 -0.06 -0.04 -0.06 -0.04 3.95 3.74 1ngaA1 SER 175 HB3 -0.10 0.03 -0.07 -0.04 3.93 3.75 1ngaA1 PRO 176 HA -0.01 0.08 0.36 -0.51 4.44 4.36 1ngaA1 PRO 176 HB2 -0.00 0.12 -0.10 -0.04 2.28 2.26 1ngaA1 PRO 176 HB3 -0.01 0.06 0.04 -0.04 2.02 2.07 1ngaA1 PRO 176 HG2 -0.07 0.01 -0.02 -0.04 2.03 1.91 1ngaA1 PRO 176 HG3 -0.04 0.08 0.04 -0.04 2.03 2.08 1ngaA1 PRO 176 HD2 -0.11 -0.00 0.10 -0.04 3.68 3.63 1ngaA1 PRO 176 HD3 -0.07 0.10 0.09 -0.04 3.65 3.73 1ngaA1 THR 177 H -0.14 0.14 -0.37 -0.55 8.28 7.36 1ngaA1 THR 177 HA -0.38 0.07 0.23 -0.75 4.39 3.55 1ngaA1 THR 177 HB -0.29 0.15 -0.03 -0.04 4.32 4.11 1ngaA1 THR 177 HG23 -1.16 0.02 -0.13 -0.04 1.22 -0.10 1ngaA1 ALA 178 H -0.12 0.32 -0.40 -0.55 8.40 7.65 1ngaA1 ALA 178 HA -0.08 0.08 0.26 -0.75 4.34 3.85 1ngaA1 ALA 178 HB3 -0.05 0.04 -0.01 -0.04 1.41 1.35 1ngaA1 ALA 179 H -0.02 0.52 -0.22 -0.55 8.40 8.14 1ngaA1 ALA 179 HA 0.05 0.02 0.18 -0.75 4.34 3.83 1ngaA1 ALA 179 HB3 0.06 0.02 -0.04 -0.04 1.41 1.41 1ngaA1 ALA 180 H 0.05 0.47 -0.31 -0.55 8.40 8.06 1ngaA1 ALA 180 HA 0.17 0.03 0.27 -0.75 4.34 4.05 1ngaA1 ALA 180 HB3 0.27 0.04 -0.06 -0.04 1.41 1.62 1ngaA1 ILE 181 H 0.06 0.55 -0.20 -0.55 8.25 8.12 1ngaA1 ILE 181 HA 0.15 -0.08 0.24 -0.75 4.18 3.74 1ngaA1 ILE 181 HB 0.02 0.09 0.07 -0.04 1.89 2.02 1ngaA1 ILE 181 HG12 0.17 -0.03 -0.06 -0.04 1.49 1.52 1ngaA1 ILE 181 HG13 0.01 0.10 0.01 -0.04 1.21 1.28 1ngaA1 ILE 181 HG23 0.05 -0.00 -0.13 -0.04 0.93 0.81 1ngaA1 ILE 181 HD13 -0.10 -0.02 -0.14 -0.04 0.88 0.57 1ngaA1 ALA 182 H 0.05 0.38 -0.45 -0.55 8.40 7.83 1ngaA1 ALA 182 HA 0.09 0.04 0.31 -0.75 4.34 4.04 1ngaA1 ALA 182 HB3 -0.27 0.02 0.04 -0.04 1.41 1.17 1ngaA1 TYR 183 H 0.12 0.37 -0.28 -0.55 8.29 7.94 1ngaA1 TYR 183 HA -0.06 0.14 0.65 -0.75 4.56 4.53 1ngaA1 TYR 183 HB2 -0.01 0.07 0.10 -0.04 3.06 3.18 1ngaA1 TYR 183 HB3 -0.01 -0.01 0.13 -0.04 2.98 3.04 1ngaA1 TYR 183 HD2 -0.05 0.12 -0.01 -0.04 7.15 7.18 1ngaA1 TYR 183 HE2 -0.06 -0.03 -0.03 -0.04 6.85 6.69 1ngaA1 GLY 184 H 0.08 0.40 -0.66 -0.55 8.43 7.70 1ngaA1 GLY 184 HA2 0.08 0.04 0.26 -0.51 4.01 3.88 1ngaA1 GLY 184 HA3 0.07 0.09 0.35 -0.51 4.01 4.01 1ngaA1 LEU 185 H 0.13 0.37 -0.46 -0.55 8.37 7.87 1ngaA1 LEU 185 HA 0.04 0.16 0.23 -0.75 4.35 4.02 1ngaA1 LEU 185 HB2 0.13 -0.09 -0.14 -0.04 1.64 1.50 1ngaA1 LEU 185 HB3 0.04 -0.01 0.01 -0.04 1.64 1.64 1ngaA1 LEU 185 HG 0.14 0.04 -0.09 -0.04 1.64 1.68 1ngaA1 LEU 185 HD13 0.02 -0.04 -0.10 -0.04 0.93 0.78 1ngaA1 LEU 185 HD23 0.03 0.02 -0.11 -0.04 0.89 0.79 1ngaA1 ASP 186 H 0.09 0.04 -0.88 -0.55 8.40 7.10 1ngaA1 ASP 186 HA -0.14 0.13 0.57 -0.75 4.63 4.43 1ngaA1 ASP 186 HB2 0.08 0.02 -0.02 -0.04 2.71 2.75 1ngaA1 ASP 186 HB3 0.36 -0.07 -0.18 -0.04 2.70 2.77 1ngaA1 LYS 187 H 0.02 0.44 -0.20 -0.55 8.42 8.13 1ngaA1 LYS 187 HA 0.00 -0.01 0.40 -0.75 4.32 3.95 1ngaA1 LYS 187 HB2 0.01 0.12 0.08 -0.04 1.87 2.05 1ngaA1 LYS 187 HB3 0.00 0.03 -0.15 -0.04 1.79 1.64 1ngaA1 LYS 187 HG2 0.02 -0.03 0.01 -0.04 1.46 1.41 1ngaA1 LYS 187 HG3 0.03 -0.00 0.05 -0.04 1.46 1.50 1ngaA1 LYS 187 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 1ngaA1 LYS 187 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.62 1ngaA1 LYS 187 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1ngaA1 LYS 187 HE3 0.04 -0.00 -0.00 -0.04 2.99 2.99 1ngaA1 LYS 188 H -0.01 0.12 0.12 -0.55 8.42 8.10 1ngaA1 LYS 188 HA -0.04 -0.07 0.33 -0.75 4.32 3.79 1ngaA1 LYS 188 HB2 -0.01 0.04 0.15 -0.04 1.87 2.01 1ngaA1 LYS 188 HB3 -0.02 -0.09 0.03 -0.04 1.79 1.67 1ngaA1 LYS 188 HG2 -0.03 -0.17 -0.24 -0.04 1.46 0.97 1ngaA1 LYS 188 HG3 -0.02 0.10 -0.05 -0.04 1.46 1.44 1ngaA1 LYS 188 HD2 -0.01 0.15 -0.00 -0.04 1.69 1.78 1ngaA1 LYS 188 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1ngaA1 LYS 188 HE2 -0.01 0.01 0.02 -0.04 2.99 2.98 1ngaA1 LYS 188 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.91 1ngaA1 VAL 189 H -0.04 0.13 0.19 -0.55 8.24 7.98 1ngaA1 VAL 189 HA -0.02 0.22 0.81 -0.75 4.13 4.38 1ngaA1 VAL 189 HB -0.04 -0.00 0.10 -0.04 2.12 2.14 1ngaA1 VAL 189 HG13 -0.02 0.07 -0.12 -0.04 0.97 0.85 1ngaA1 VAL 189 HG23 -0.05 -0.00 -0.10 -0.04 0.95 0.75 1ngaA1 GLY 190 H -0.03 -0.03 -0.11 -0.55 8.43 7.72 1ngaA1 GLY 190 HA2 -0.02 -0.05 0.32 -0.51 4.01 3.75 1ngaA1 GLY 190 HA3 -0.02 0.10 0.39 -0.51 4.01 3.97 1ngaA1 ALA 191 H -0.03 0.09 0.03 -0.55 8.40 7.94 1ngaA1 ALA 191 HA -0.02 0.01 0.36 -0.75 4.34 3.93 1ngaA1 ALA 191 HB3 -0.05 0.09 -0.01 -0.04 1.41 1.40 1ngaA1 GLU 192 H -0.01 0.13 0.15 -0.55 8.60 8.33 1ngaA1 GLU 192 HA -0.01 0.13 0.65 -0.75 4.29 4.30 1ngaA1 GLU 192 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 1ngaA1 GLU 192 HB3 0.04 0.02 0.11 -0.04 1.99 2.12 1ngaA1 GLU 192 HG2 0.04 0.03 -0.18 -0.04 2.34 2.19 1ngaA1 GLU 192 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.20 1ngaA1 ARG 193 H 0.00 0.51 0.36 -0.55 8.46 8.79 1ngaA1 ARG 193 HA 0.32 0.19 1.02 -0.75 4.34 5.11 1ngaA1 ARG 193 HB2 -0.00 0.07 -0.05 -0.04 1.90 1.87 1ngaA1 ARG 193 HB3 -0.02 0.05 0.15 -0.04 1.80 1.95 1ngaA1 ARG 193 HG2 0.03 -0.09 -0.24 -0.04 1.67 1.33 1ngaA1 ARG 193 HG3 0.17 0.03 -0.18 -0.04 1.67 1.65 1ngaA1 ARG 193 HD2 0.03 -0.06 -0.10 -0.04 3.22 3.04 1ngaA1 ARG 193 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1ngaA1 ASN 194 H 0.26 0.22 0.26 -0.55 8.53 8.73 1ngaA1 ASN 194 HA -0.00 0.32 1.11 -0.75 4.76 5.44 1ngaA1 ASN 194 HB2 -0.37 0.02 0.34 -0.04 2.88 2.84 1ngaA1 ASN 194 HB3 -0.09 0.00 0.03 -0.04 2.79 2.69 1ngaA1 ASN 194 HD21 -0.04 -0.05 -0.02 -0.04 7.03 6.88 1ngaA1 ASN 194 HD22 -0.24 0.46 0.07 -0.04 7.74 7.99 1ngaA1 VAL 195 H 0.02 0.71 0.41 -0.55 8.24 8.83 1ngaA1 VAL 195 HA -0.02 0.25 1.08 -0.75 4.13 4.68 1ngaA1 VAL 195 HB 0.06 -0.12 -0.02 -0.04 2.12 2.01 1ngaA1 VAL 195 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 1ngaA1 VAL 195 HG23 0.04 0.02 -0.27 -0.04 0.95 0.70 1ngaA1 LEU 196 H -0.06 0.70 0.37 -0.55 8.37 8.84 1ngaA1 LEU 196 HA 0.03 0.25 1.17 -0.75 4.35 5.04 1ngaA1 LEU 196 HB2 -0.02 0.03 -0.03 -0.04 1.64 1.57 1ngaA1 LEU 196 HB3 -0.13 0.00 0.19 -0.04 1.64 1.66 1ngaA1 LEU 196 HG 0.09 0.02 -0.11 -0.04 1.64 1.60 1ngaA1 LEU 196 HD13 0.23 0.01 -0.11 -0.04 0.93 1.01 1ngaA1 LEU 196 HD23 0.12 -0.03 -0.31 -0.04 0.89 0.63 1ngaA1 ILE 197 H 0.04 0.84 0.36 -0.55 8.25 8.94 1ngaA1 ILE 197 HA 0.06 0.19 0.93 -0.75 4.18 4.61 1ngaA1 ILE 197 HB 0.03 -0.12 0.21 -0.04 1.89 1.97 1ngaA1 ILE 197 HG12 0.05 0.08 -0.12 -0.04 1.49 1.46 1ngaA1 ILE 197 HG13 0.04 -0.15 -0.04 -0.04 1.21 1.01 1ngaA1 ILE 197 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 1ngaA1 ILE 197 HD13 0.06 0.01 -0.16 -0.04 0.88 0.75 1ngaA1 PHE 198 H 0.20 0.71 0.27 -0.55 8.34 8.97 1ngaA1 PHE 198 HA 0.08 0.11 0.87 -0.75 4.62 4.92 1ngaA1 PHE 198 HB2 0.06 0.03 -0.03 -0.04 3.15 3.17 1ngaA1 PHE 198 HB3 0.05 0.05 0.23 -0.04 3.06 3.35 1ngaA1 PHE 198 HD2 0.14 -0.03 -0.04 -0.04 7.28 7.31 1ngaA1 PHE 198 HE2 0.15 0.02 -0.12 -0.04 7.38 7.39 1ngaA1 PHE 198 HZ -0.05 0.01 -0.11 -0.04 7.32 7.13 1ngaA1 ASP 199 H -0.12 0.83 0.23 -0.55 8.40 8.79 1ngaA1 ASP 199 HA 0.06 0.37 0.95 -0.75 4.63 5.26 1ngaA1 ASP 199 HB2 0.01 -0.01 -0.11 -0.04 2.71 2.56 1ngaA1 ASP 199 HB3 -0.03 -0.01 0.24 -0.04 2.70 2.86 1ngaA1 LEU 200 H 0.06 0.58 0.19 -0.55 8.37 8.65 1ngaA1 LEU 200 HA 0.14 0.18 0.99 -0.75 4.35 4.90 1ngaA1 LEU 200 HB2 -0.26 0.06 -0.07 -0.04 1.64 1.33 1ngaA1 LEU 200 HB3 0.07 -0.02 0.10 -0.04 1.64 1.75 1ngaA1 LEU 200 HG 0.07 -0.08 -0.19 -0.04 1.64 1.40 1ngaA1 LEU 200 HD13 -0.29 0.02 -0.18 -0.04 0.93 0.44 1ngaA1 LEU 200 HD23 0.15 0.02 -0.17 -0.04 0.89 0.86 1ngaA1 GLY 201 H 0.07 0.71 0.23 -0.55 8.43 8.90 1ngaA1 GLY 201 HA2 0.05 -0.04 0.70 -0.51 4.01 4.22 1ngaA1 GLY 201 HA3 0.06 -0.06 0.47 -0.51 4.01 3.97 1ngaA1 GLY 202 H 0.09 0.09 0.24 -0.55 8.43 8.31 1ngaA1 GLY 202 HA2 0.07 0.11 0.57 -0.51 4.01 4.25 1ngaA1 GLY 202 HA3 0.14 0.08 0.36 -0.51 4.01 4.09 1ngaA1 GLY 203 H 0.06 -0.10 0.07 -0.55 8.43 7.92 1ngaA1 GLY 203 HA2 0.00 0.11 0.64 -0.51 4.01 4.25 1ngaA1 GLY 203 HA3 0.06 0.11 0.18 -0.51 4.01 3.84 1ngaA1 THR 204 H 0.05 -0.23 0.09 -0.55 8.28 7.63 1ngaA1 THR 204 HA 0.03 0.30 0.95 -0.75 4.39 4.91 1ngaA1 THR 204 HB 0.07 0.07 -0.01 -0.04 4.32 4.41 1ngaA1 THR 204 HG23 0.03 0.03 -0.10 -0.04 1.22 1.14 1ngaA1 PHE 205 H 0.11 0.61 0.32 -0.55 8.34 8.84 1ngaA1 PHE 205 HA -0.10 0.22 1.13 -0.75 4.62 5.12 1ngaA1 PHE 205 HB2 -0.05 0.10 -0.01 -0.04 3.15 3.14 1ngaA1 PHE 205 HB3 -0.05 -0.10 0.29 -0.04 3.06 3.15 1ngaA1 PHE 205 HD2 -0.17 0.04 -0.09 -0.04 7.28 7.02 1ngaA1 PHE 205 HE2 -0.77 0.06 -0.12 -0.04 7.38 6.51 1ngaA1 PHE 205 HZ -0.07 0.12 -0.08 -0.04 7.32 7.25 1ngaA1 ASP 206 H -0.08 0.85 0.36 -0.55 8.40 8.99 1ngaA1 ASP 206 HA -0.31 0.29 1.23 -0.75 4.63 5.08 1ngaA1 ASP 206 HB2 -0.03 -0.06 0.11 -0.04 2.71 2.69 1ngaA1 ASP 206 HB3 -0.03 0.01 -0.02 -0.04 2.70 2.62 1ngaA1 VAL 207 H -0.30 0.81 0.37 -0.55 8.24 8.57 1ngaA1 VAL 207 HA -0.12 0.35 1.08 -0.75 4.13 4.69 1ngaA1 VAL 207 HB -0.18 -0.07 -0.01 -0.04 2.12 1.82 1ngaA1 VAL 207 HG13 0.06 0.01 -0.17 -0.04 0.97 0.83 1ngaA1 VAL 207 HG23 -0.48 -0.02 -0.25 -0.04 0.95 0.16 1ngaA1 SER 208 H 0.00 0.60 0.35 -0.55 8.46 8.87 1ngaA1 SER 208 HA 0.01 0.29 1.08 -0.75 4.49 5.12 1ngaA1 SER 208 HB2 0.01 -0.10 0.11 -0.04 3.95 3.93 1ngaA1 SER 208 HB3 0.02 0.07 0.05 -0.04 3.93 4.03 1ngaA1 ILE 209 H 0.03 0.61 0.28 -0.55 8.25 8.62 1ngaA1 ILE 209 HA 0.04 0.34 1.19 -0.75 4.18 5.00 1ngaA1 ILE 209 HB 0.04 -0.07 0.15 -0.04 1.89 1.96 1ngaA1 ILE 209 HG12 0.06 0.04 -0.12 -0.04 1.49 1.44 1ngaA1 ILE 209 HG13 0.05 -0.13 -0.30 -0.04 1.21 0.79 1ngaA1 ILE 209 HG23 0.03 0.02 -0.12 -0.04 0.93 0.82 1ngaA1 ILE 209 HD13 0.08 0.06 -0.31 -0.04 0.88 0.67 1ngaA1 LEU 210 H 0.05 0.62 0.36 -0.55 8.37 8.85 1ngaA1 LEU 210 HA 0.08 0.20 1.16 -0.75 4.35 5.04 1ngaA1 LEU 210 HB2 0.14 -0.01 -0.00 -0.04 1.64 1.73 1ngaA1 LEU 210 HB3 0.23 0.02 -0.05 -0.04 1.64 1.80 1ngaA1 LEU 210 HG 0.09 -0.00 -0.22 -0.04 1.64 1.46 1ngaA1 LEU 210 HD13 0.25 -0.02 -0.31 -0.04 0.93 0.81 1ngaA1 LEU 210 HD23 0.09 -0.02 -0.18 -0.04 0.89 0.73 1ngaA1 THR 211 H 0.06 0.68 0.44 -0.55 8.28 8.91 1ngaA1 THR 211 HA 0.01 0.32 1.02 -0.75 4.39 4.99 1ngaA1 THR 211 HB 0.02 -0.02 0.19 -0.04 4.32 4.47 1ngaA1 THR 211 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 1ngaA1 ILE 212 H -0.04 0.79 0.36 -0.55 8.25 8.80 1ngaA1 ILE 212 HA -0.23 0.37 1.03 -0.75 4.18 4.60 1ngaA1 ILE 212 HB -0.19 0.05 0.10 -0.04 1.89 1.81 1ngaA1 ILE 212 HG12 -0.86 -0.06 -0.24 -0.04 1.49 0.29 1ngaA1 ILE 212 HG13 -0.12 -0.08 -0.47 -0.04 1.21 0.50 1ngaA1 ILE 212 HG23 -0.60 -0.03 -0.28 -0.04 0.93 -0.01 1ngaA1 ILE 212 HD13 -0.11 0.00 -0.24 -0.04 0.88 0.50 1ngaA1 GLU 213 H -0.11 0.67 0.24 -0.55 8.60 8.85 1ngaA1 GLU 213 HA -0.06 0.19 0.82 -0.75 4.29 4.49 1ngaA1 GLU 213 HB2 -0.02 -0.00 -0.10 -0.04 2.09 1.92 1ngaA1 GLU 213 HB3 -0.03 0.06 0.06 -0.04 1.99 2.04 1ngaA1 GLU 213 HG2 -0.02 0.03 -0.13 -0.04 2.34 2.19 1ngaA1 GLU 213 HG3 -0.03 -0.07 -0.06 -0.04 2.34 2.15 1ngaA1 ASP 214 H -0.05 0.17 0.10 -0.55 8.40 8.07 1ngaA1 ASP 214 HA -0.03 -0.01 0.32 -0.75 4.63 4.16 1ngaA1 ASP 214 HB2 -0.02 -0.05 -0.20 -0.04 2.71 2.39 1ngaA1 ASP 214 HB3 -0.02 0.14 0.04 -0.04 2.70 2.82 1ngaA1 GLY 215 H -0.11 -0.00 -0.60 -0.55 8.43 7.17 1ngaA1 GLY 215 HA2 -0.11 0.13 0.22 -0.51 4.01 3.74 1ngaA1 GLY 215 HA3 -0.03 0.18 0.78 -0.51 4.01 4.43 1ngaA1 ILE 216 H -0.09 0.40 -0.11 -0.55 8.25 7.90 1ngaA1 ILE 216 HA 0.08 0.13 0.91 -0.75 4.18 4.55 1ngaA1 ILE 216 HB -0.01 0.11 0.16 -0.04 1.89 2.11 1ngaA1 ILE 216 HG12 0.04 0.03 -0.10 -0.04 1.49 1.42 1ngaA1 ILE 216 HG13 0.00 0.01 -0.32 -0.04 1.21 0.87 1ngaA1 ILE 216 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.82 1ngaA1 ILE 216 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.81 1ngaA1 PHE 217 H 0.37 0.14 0.14 -0.55 8.34 8.44 1ngaA1 PHE 217 HA 0.01 0.24 0.81 -0.75 4.62 4.92 1ngaA1 PHE 217 HB2 0.01 -0.02 0.04 -0.04 3.15 3.14 1ngaA1 PHE 217 HB3 0.01 -0.06 -0.08 -0.04 3.06 2.89 1ngaA1 PHE 217 HD2 0.01 0.00 -0.08 -0.04 7.28 7.17 1ngaA1 PHE 217 HE2 0.01 0.03 -0.15 -0.04 7.38 7.23 1ngaA1 PHE 217 HZ 0.02 -0.04 -0.22 -0.04 7.32 7.03 1ngaA1 GLU 218 H 0.13 0.39 0.28 -0.55 8.60 8.85 1ngaA1 GLU 218 HA 0.08 0.11 0.76 -0.75 4.29 4.49 1ngaA1 GLU 218 HB2 0.04 0.06 -0.13 -0.04 2.09 2.02 1ngaA1 GLU 218 HB3 0.04 -0.03 0.19 -0.04 1.99 2.15 1ngaA1 GLU 218 HG2 0.04 0.05 -0.25 -0.04 2.34 2.14 1ngaA1 GLU 218 HG3 0.04 0.01 0.00 -0.04 2.34 2.35 1ngaA1 VAL 219 H 0.06 0.19 0.08 -0.55 8.24 8.02 1ngaA1 VAL 219 HA 0.06 0.09 0.86 -0.75 4.13 4.39 1ngaA1 VAL 219 HB 0.04 0.05 0.16 -0.04 2.12 2.33 1ngaA1 VAL 219 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.84 1ngaA1 VAL 219 HG23 0.03 -0.02 -0.00 -0.04 0.95 0.92 1ngaA1 LYS 220 H 0.04 0.44 0.37 -0.55 8.42 8.73 1ngaA1 LYS 220 HA 0.03 0.06 0.50 -0.75 4.32 4.16 1ngaA1 LYS 220 HB2 0.03 0.01 0.08 -0.04 1.87 1.95 1ngaA1 LYS 220 HB3 0.03 0.04 -0.01 -0.04 1.79 1.81 1ngaA1 LYS 220 HG2 0.03 -0.04 -0.04 -0.04 1.46 1.37 1ngaA1 LYS 220 HG3 0.02 0.00 -0.08 -0.04 1.46 1.36 1ngaA1 LYS 220 HD2 0.02 0.12 0.04 -0.04 1.69 1.83 1ngaA1 LYS 220 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1ngaA1 LYS 220 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.88 1ngaA1 LYS 220 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1ngaA1 SER 221 H 0.03 0.30 0.21 -0.55 8.46 8.46 1ngaA1 SER 221 HA 0.03 0.14 0.53 -0.75 4.49 4.43 1ngaA1 SER 221 HB2 0.03 0.16 -0.28 -0.04 3.95 3.82 1ngaA1 SER 221 HB3 0.03 -0.05 -0.03 -0.04 3.93 3.84 1ngaA1 THR 222 H 0.01 0.37 0.25 -0.55 8.28 8.37 1ngaA1 THR 222 HA -0.00 0.28 0.92 -0.75 4.39 4.84 1ngaA1 THR 222 HB 0.04 -0.04 0.13 -0.04 4.32 4.42 1ngaA1 THR 222 HG23 0.05 -0.04 -0.16 -0.04 1.22 1.03 1ngaA1 ALA 223 H -0.08 0.64 0.48 -0.55 8.40 8.90 1ngaA1 ALA 223 HA -0.07 0.10 0.55 -0.75 4.34 4.16 1ngaA1 ALA 223 HB3 -0.06 0.03 0.05 -0.04 1.41 1.40 1ngaA1 GLY 224 H -0.12 0.30 0.26 -0.55 8.43 8.33 1ngaA1 GLY 224 HA2 -0.51 0.02 0.25 -0.51 4.01 3.26 1ngaA1 GLY 224 HA3 -0.37 0.31 1.00 -0.51 4.01 4.44 1ngaA1 ASP 225 H -0.04 0.65 0.33 -0.55 8.40 8.80 1ngaA1 ASP 225 HA 0.01 0.11 0.76 -0.75 4.63 4.76 1ngaA1 ASP 225 HB2 0.15 0.13 -0.21 -0.04 2.71 2.74 1ngaA1 ASP 225 HB3 0.20 -0.02 0.08 -0.04 2.70 2.92 1ngaA1 THR 226 H -0.02 0.24 0.13 -0.55 8.28 8.08 1ngaA1 THR 226 HA -0.06 -0.00 0.53 -0.75 4.39 4.10 1ngaA1 THR 226 HB -0.17 0.03 0.13 -0.04 4.32 4.27 1ngaA1 THR 226 HG23 -0.14 0.00 0.01 -0.04 1.22 1.05 1ngaA1 HIS 227 H 0.07 -0.00 -0.50 -0.55 8.41 7.44 1ngaA1 HIS 227 HA 0.02 0.31 0.86 -0.75 4.63 5.06 1ngaA1 HIS 227 HB2 -0.02 -0.03 0.07 -0.04 3.26 3.23 1ngaA1 HIS 227 HB3 -0.04 0.02 0.17 -0.04 3.20 3.31 1ngaA1 HIS 227 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.89 1ngaA1 HIS 227 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.62 1ngaA1 LEU 228 H 0.03 0.37 -0.23 -0.55 8.37 8.00 1ngaA1 LEU 228 HA -0.02 0.10 0.63 -0.75 4.35 4.30 1ngaA1 LEU 228 HB2 0.07 0.02 -0.23 -0.04 1.64 1.47 1ngaA1 LEU 228 HB3 0.11 -0.03 0.02 -0.04 1.64 1.70 1ngaA1 LEU 228 HG 0.04 0.05 -0.08 -0.04 1.64 1.61 1ngaA1 LEU 228 HD13 -0.12 -0.00 -0.27 -0.04 0.93 0.50 1ngaA1 LEU 228 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1ngaA1 GLY 229 H -0.21 0.23 0.04 -0.55 8.43 7.96 1ngaA1 GLY 229 HA2 -0.13 0.19 0.12 -0.51 4.01 3.67 1ngaA1 GLY 229 HA3 -0.08 -0.15 -0.39 -0.51 4.01 2.89 1ngaA1 GLY 230 H -0.10 0.50 0.30 -0.55 8.43 8.59 1ngaA1 GLY 230 HA2 -0.34 0.07 0.36 -0.51 4.01 3.59 1ngaA1 GLY 230 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1ngaA1 GLU 231 H -0.08 0.54 -0.16 -0.55 8.60 8.35 1ngaA1 GLU 231 HA 0.02 0.06 0.47 -0.75 4.29 4.08 1ngaA1 GLU 231 HB2 -0.01 -0.00 0.06 -0.04 2.09 2.09 1ngaA1 GLU 231 HB3 0.02 0.05 -0.01 -0.04 1.99 2.01 1ngaA1 GLU 231 HG2 0.04 -0.00 0.01 -0.04 2.34 2.34 1ngaA1 GLU 231 HG3 0.04 0.10 0.05 -0.04 2.34 2.48 1ngaA1 ASP 232 H -0.21 0.26 -0.16 -0.55 8.40 7.74 1ngaA1 ASP 232 HA -0.02 0.08 0.41 -0.75 4.63 4.35 1ngaA1 ASP 232 HB2 -0.29 0.11 0.09 -0.04 2.71 2.57 1ngaA1 ASP 232 HB3 -0.03 0.04 0.05 -0.04 2.70 2.72 1ngaA1 PHE 233 H -0.32 0.22 -0.35 -0.55 8.34 7.34 1ngaA1 PHE 233 HA -0.03 0.09 0.43 -0.75 4.62 4.35 1ngaA1 PHE 233 HB2 0.23 0.13 0.06 -0.04 3.15 3.53 1ngaA1 PHE 233 HB3 0.21 0.01 -0.01 -0.04 3.06 3.23 1ngaA1 PHE 233 HD2 0.11 0.00 -0.11 -0.04 7.28 7.25 1ngaA1 PHE 233 HE2 0.09 -0.01 -0.15 -0.04 7.38 7.27 1ngaA1 PHE 233 HZ 0.11 0.02 -0.22 -0.04 7.32 7.20 1ngaA1 ASP 234 H 0.15 0.35 -0.18 -0.55 8.40 8.17 1ngaA1 ASP 234 HA 0.22 0.03 0.32 -0.75 4.63 4.45 1ngaA1 ASP 234 HB2 0.09 0.18 0.19 -0.04 2.71 3.12 1ngaA1 ASP 234 HB3 0.11 -0.02 0.02 -0.04 2.70 2.77 1ngaA1 ASN 235 H 0.08 0.54 -0.12 -0.55 8.53 8.49 1ngaA1 ASN 235 HA 0.08 -0.00 0.40 -0.75 4.76 4.49 1ngaA1 ASN 235 HB2 0.04 0.14 0.12 -0.04 2.88 3.14 1ngaA1 ASN 235 HB3 0.04 -0.02 0.02 -0.04 2.79 2.79 1ngaA1 ASN 235 HD21 0.02 -0.04 -0.12 -0.04 7.03 6.86 1ngaA1 ASN 235 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1ngaA1 ARG 236 H 0.08 0.42 -0.26 -0.55 8.46 8.15 1ngaA1 ARG 236 HA 0.03 0.00 0.37 -0.75 4.34 3.98 1ngaA1 ARG 236 HB2 0.02 0.15 0.09 -0.04 1.90 2.11 1ngaA1 ARG 236 HB3 -0.06 0.02 -0.01 -0.04 1.80 1.70 1ngaA1 ARG 236 HG2 0.03 0.15 0.13 -0.04 1.67 1.94 1ngaA1 ARG 236 HG3 -0.05 -0.06 0.05 -0.04 1.67 1.56 1ngaA1 ARG 236 HD2 -0.07 0.18 0.14 -0.04 3.22 3.43 1ngaA1 ARG 236 HD3 -0.01 -0.09 0.06 -0.04 3.22 3.14 1ngaA1 MET 237 H 0.15 0.39 -0.37 -0.55 8.47 8.10 1ngaA1 MET 237 HA 0.08 0.02 0.47 -0.75 4.52 4.34 1ngaA1 MET 237 HB2 0.25 0.19 0.14 -0.04 2.15 2.69 1ngaA1 MET 237 HB3 0.35 -0.08 -0.01 -0.04 2.03 2.25 1ngaA1 MET 237 HG2 0.29 -0.06 -0.02 -0.04 2.63 2.79 1ngaA1 MET 237 HG3 0.31 0.19 0.02 -0.04 2.56 3.04 1ngaA1 MET 237 HE3 0.24 -0.02 -0.07 -0.04 2.10 2.21 1ngaA1 VAL 238 H 0.16 0.51 -0.07 -0.55 8.24 8.29 1ngaA1 VAL 238 HA 0.26 -0.01 0.32 -0.75 4.13 3.94 1ngaA1 VAL 238 HB 0.10 0.13 0.22 -0.04 2.12 2.53 1ngaA1 VAL 238 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.86 1ngaA1 VAL 238 HG23 0.13 0.04 -0.08 -0.04 0.95 1.00 1ngaA1 ASN 239 H 0.09 0.75 -0.01 -0.55 8.53 8.81 1ngaA1 ASN 239 HA 0.05 -0.03 0.33 -0.75 4.76 4.36 1ngaA1 ASN 239 HB2 0.04 0.12 0.11 -0.04 2.88 3.11 1ngaA1 ASN 239 HB3 0.03 -0.03 0.03 -0.04 2.79 2.78 1ngaA1 ASN 239 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 1ngaA1 ASN 239 HD22 0.03 0.01 -0.08 -0.04 7.74 7.66 1ngaA1 HIS 240 H 0.12 0.42 -0.41 -0.55 8.41 7.98 1ngaA1 HIS 240 HA -0.05 0.01 0.41 -0.75 4.63 4.24 1ngaA1 HIS 240 HB2 -0.13 0.03 0.14 -0.04 3.26 3.26 1ngaA1 HIS 240 HB3 -0.22 0.18 0.23 -0.04 3.20 3.35 1ngaA1 HIS 240 HD2 -1.52 0.02 -0.07 -0.04 6.97 5.34 1ngaA1 HIS 240 HE1 -0.09 -0.01 0.00 -0.04 7.75 7.61 1ngaA1 PHE 241 H 0.13 0.61 -0.07 -0.55 8.34 8.45 1ngaA1 PHE 241 HA -0.03 0.02 0.54 -0.75 4.62 4.40 1ngaA1 PHE 241 HB2 0.19 0.13 0.11 -0.04 3.15 3.53 1ngaA1 PHE 241 HB3 0.45 -0.06 -0.01 -0.04 3.06 3.40 1ngaA1 PHE 241 HD2 0.21 0.01 -0.07 -0.04 7.28 7.39 1ngaA1 PHE 241 HE2 0.12 -0.01 -0.08 -0.04 7.38 7.37 1ngaA1 PHE 241 HZ 0.12 -0.04 -0.27 -0.04 7.32 7.08 1ngaA1 ILE 242 H 0.12 0.58 -0.16 -0.55 8.25 8.24 1ngaA1 ILE 242 HA -0.00 -0.01 0.45 -0.75 4.18 3.86 1ngaA1 ILE 242 HB 0.03 0.17 0.14 -0.04 1.89 2.19 1ngaA1 ILE 242 HG12 -0.06 -0.10 -0.06 -0.04 1.49 1.23 1ngaA1 ILE 242 HG13 0.05 0.15 -0.03 -0.04 1.21 1.33 1ngaA1 ILE 242 HG23 -0.02 -0.04 -0.11 -0.04 0.93 0.72 1ngaA1 ILE 242 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.70 1ngaA1 ALA 243 H 0.01 0.49 -0.20 -0.55 8.40 8.15 1ngaA1 ALA 243 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 1ngaA1 ALA 243 HB3 -0.03 0.07 0.12 -0.04 1.41 1.53 1ngaA1 GLU 244 H -0.02 0.35 -0.20 -0.55 8.60 8.19 1ngaA1 GLU 244 HA 0.02 0.03 0.43 -0.75 4.29 4.02 1ngaA1 GLU 244 HB2 -0.09 0.04 0.12 -0.04 2.09 2.13 1ngaA1 GLU 244 HB3 0.36 0.07 0.17 -0.04 1.99 2.55 1ngaA1 GLU 244 HG2 0.32 -0.01 -0.24 -0.04 2.34 2.37 1ngaA1 GLU 244 HG3 0.11 -0.02 0.06 -0.04 2.34 2.45 1ngaA1 PHE 245 H 0.19 0.65 -0.10 -0.55 8.34 8.53 1ngaA1 PHE 245 HA -0.05 0.02 0.46 -0.75 4.62 4.29 1ngaA1 PHE 245 HB2 -0.63 0.08 0.14 -0.04 3.15 2.71 1ngaA1 PHE 245 HB3 -0.21 0.08 0.17 -0.04 3.06 3.06 1ngaA1 PHE 245 HD2 -1.10 0.13 -0.08 -0.04 7.28 6.19 1ngaA1 PHE 245 HE2 -0.12 -0.01 -0.12 -0.04 7.38 7.09 1ngaA1 PHE 245 HZ -0.21 -0.00 -0.03 -0.04 7.32 7.03 1ngaA1 LYS 246 H 0.10 0.52 -0.19 -0.55 8.42 8.29 1ngaA1 LYS 246 HA 0.08 -0.12 0.24 -0.75 4.32 3.76 1ngaA1 LYS 246 HB2 0.04 -0.01 -0.03 -0.04 1.87 1.82 1ngaA1 LYS 246 HB3 0.02 0.16 0.08 -0.04 1.79 2.02 1ngaA1 LYS 246 HG2 0.01 0.05 -0.21 -0.04 1.46 1.27 1ngaA1 LYS 246 HG3 0.02 -0.09 -0.18 -0.04 1.46 1.17 1ngaA1 LYS 246 HD2 0.01 0.02 -0.10 -0.04 1.69 1.57 1ngaA1 LYS 246 HD3 0.01 -0.11 -0.20 -0.04 1.68 1.33 1ngaA1 LYS 246 HE2 0.00 0.05 -0.08 -0.04 2.99 2.92 1ngaA1 LYS 246 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 1ngaA1 ARG 247 H -0.01 0.41 -0.21 -0.55 8.46 8.09 1ngaA1 ARG 247 HA -0.03 0.03 0.46 -0.75 4.34 4.05 1ngaA1 ARG 247 HB2 -0.03 0.10 0.19 -0.04 1.90 2.11 1ngaA1 ARG 247 HB3 -0.03 -0.03 0.03 -0.04 1.80 1.73 1ngaA1 ARG 247 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.61 1ngaA1 ARG 247 HG3 -0.01 0.26 0.09 -0.04 1.67 1.97 1ngaA1 ARG 247 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1ngaA1 ARG 247 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1ngaA1 LYS 248 H -0.18 0.43 -0.09 -0.55 8.42 8.02 1ngaA1 LYS 248 HA -0.20 0.07 0.51 -0.75 4.32 3.94 1ngaA1 LYS 248 HB2 -0.77 0.04 0.16 -0.04 1.87 1.25 1ngaA1 LYS 248 HB3 -0.59 -0.05 0.07 -0.04 1.79 1.19 1ngaA1 LYS 248 HG2 -0.11 -0.04 0.04 -0.04 1.46 1.31 1ngaA1 LYS 248 HG3 -0.09 0.13 0.13 -0.04 1.46 1.59 1ngaA1 LYS 248 HD2 0.06 -0.02 -0.00 -0.04 1.69 1.69 1ngaA1 LYS 248 HD3 -0.06 -0.02 0.04 -0.04 1.68 1.60 1ngaA1 LYS 248 HE2 0.03 -0.02 0.03 -0.04 2.99 2.98 1ngaA1 LYS 248 HE3 0.08 0.00 0.02 -0.04 2.99 3.05 1ngaA1 HIS 249 H -0.34 0.61 0.04 -0.55 8.41 8.18 1ngaA1 HIS 249 HA -0.13 0.24 1.02 -0.75 4.63 5.01 1ngaA1 HIS 249 HB2 -0.53 -0.02 0.03 -0.04 3.26 2.70 1ngaA1 HIS 249 HB3 -0.19 -0.06 0.11 -0.04 3.20 3.03 1ngaA1 HIS 249 HD2 -0.16 0.04 -0.05 -0.04 6.97 6.76 1ngaA1 HIS 249 HE1 -0.20 -0.03 -0.00 -0.04 7.75 7.47 1ngaA1 LYS 250 H -0.04 0.46 -0.08 -0.55 8.42 8.21 1ngaA1 LYS 250 HA 0.01 0.18 0.36 -0.75 4.32 4.12 1ngaA1 LYS 250 HB2 0.03 0.18 0.01 -0.04 1.87 2.06 1ngaA1 LYS 250 HB3 0.02 -0.09 0.21 -0.04 1.79 1.89 1ngaA1 LYS 250 HG2 0.00 -0.07 -0.03 -0.04 1.46 1.32 1ngaA1 LYS 250 HG3 -0.01 0.07 0.00 -0.04 1.46 1.49 1ngaA1 LYS 250 HD2 -0.03 -0.21 -0.71 -0.04 1.69 0.70 1ngaA1 LYS 250 HD3 0.00 -0.02 -0.25 -0.04 1.68 1.38 1ngaA1 LYS 250 HE2 -0.04 0.05 -0.07 -0.04 2.99 2.89 1ngaA1 LYS 250 HE3 -0.01 -0.10 -0.04 -0.04 2.99 2.79 1ngaA1 LYS 251 H 0.13 0.09 -0.46 -0.55 8.42 7.62 1ngaA1 LYS 251 HA 0.08 0.19 0.92 -0.75 4.32 4.77 1ngaA1 LYS 251 HB2 0.37 0.01 -0.09 -0.04 1.87 2.11 1ngaA1 LYS 251 HB3 0.14 -0.08 -0.21 -0.04 1.79 1.60 1ngaA1 LYS 251 HG2 0.44 -0.08 -0.11 -0.04 1.46 1.68 1ngaA1 LYS 251 HG3 0.25 0.01 -0.05 -0.04 1.46 1.62 1ngaA1 LYS 251 HD2 0.13 0.11 -0.44 -0.04 1.69 1.45 1ngaA1 LYS 251 HD3 0.17 0.02 -0.08 -0.04 1.68 1.75 1ngaA1 LYS 251 HE2 0.11 -0.00 -0.04 -0.04 2.99 3.01 1ngaA1 LYS 251 HE3 0.08 0.04 -0.02 -0.04 2.99 3.05 1ngaA1 ASP 252 H -0.02 0.25 0.06 -0.55 8.40 8.15 1ngaA1 ASP 252 HA -0.06 0.12 0.65 -0.75 4.63 4.59 1ngaA1 ASP 252 HB2 -0.02 0.09 0.06 -0.04 2.71 2.80 1ngaA1 ASP 252 HB3 -0.04 0.03 0.20 -0.04 2.70 2.85 1ngaA1 ILE 253 H -0.28 0.29 0.10 -0.55 8.25 7.81 1ngaA1 ILE 253 HA -0.78 0.13 0.58 -0.75 4.18 3.35 1ngaA1 ILE 253 HB -0.49 -0.01 0.09 -0.04 1.89 1.44 1ngaA1 ILE 253 HG12 -0.34 0.03 0.01 -0.04 1.49 1.14 1ngaA1 ILE 253 HG13 -0.23 0.01 -0.36 -0.04 1.21 0.59 1ngaA1 ILE 253 HG23 -1.02 0.05 -0.12 -0.04 0.93 -0.20 1ngaA1 ILE 253 HD13 -0.42 0.00 -0.16 -0.04 0.88 0.26 1ngaA1 SER 254 H -0.14 0.08 -0.46 -0.55 8.46 7.40 1ngaA1 SER 254 HA -0.06 0.07 0.21 -0.75 4.49 3.95 1ngaA1 SER 254 HB2 -0.04 0.02 -0.04 -0.04 3.95 3.86 1ngaA1 SER 254 HB3 -0.02 0.06 -0.02 -0.04 3.93 3.90 1ngaA1 GLU 255 H -0.05 0.11 -0.28 -0.55 8.60 7.83 1ngaA1 GLU 255 HA 0.01 0.13 0.45 -0.75 4.29 4.13 1ngaA1 GLU 255 HB2 0.03 0.01 -0.00 -0.04 2.09 2.09 1ngaA1 GLU 255 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1ngaA1 GLU 255 HG2 0.03 0.03 0.02 -0.04 2.34 2.39 1ngaA1 GLU 255 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 1ngaA1 ASN 256 H -0.00 0.17 -0.23 -0.55 8.53 7.92 1ngaA1 ASN 256 HA 0.07 0.07 0.51 -0.75 4.76 4.66 1ngaA1 ASN 256 HB2 0.31 0.03 0.15 -0.04 2.88 3.32 1ngaA1 ASN 256 HB3 0.09 0.10 0.26 -0.04 2.79 3.21 1ngaA1 ASN 256 HD21 0.06 0.10 0.11 -0.04 7.03 7.26 1ngaA1 ASN 256 HD22 0.28 0.01 0.14 -0.04 7.74 8.13 1ngaA1 LYS 257 H 0.04 0.38 0.35 -0.55 8.42 8.63 1ngaA1 LYS 257 HA 0.03 0.08 0.29 -0.75 4.32 3.97 1ngaA1 LYS 257 HB2 0.04 -0.00 0.20 -0.04 1.87 2.07 1ngaA1 LYS 257 HB3 0.05 0.02 0.05 -0.04 1.79 1.87 1ngaA1 LYS 257 HG2 0.05 0.02 0.08 -0.04 1.46 1.56 1ngaA1 LYS 257 HG3 0.05 -0.03 0.08 -0.04 1.46 1.52 1ngaA1 LYS 257 HD2 0.03 0.13 0.09 -0.04 1.69 1.90 1ngaA1 LYS 257 HD3 0.03 -0.02 0.15 -0.04 1.68 1.80 1ngaA1 LYS 257 HE2 0.02 -0.03 0.07 -0.04 2.99 3.01 1ngaA1 LYS 257 HE3 0.03 -0.02 0.04 -0.04 2.99 3.00 1ngaA1 ARG 258 H 0.04 0.03 -0.38 -0.55 8.46 7.59 1ngaA1 ARG 258 HA 0.04 0.14 0.59 -0.75 4.34 4.36 1ngaA1 ARG 258 HB2 0.04 0.11 0.08 -0.04 1.90 2.08 1ngaA1 ARG 258 HB3 0.04 -0.06 0.11 -0.04 1.80 1.85 1ngaA1 ARG 258 HG2 0.03 0.04 -0.29 -0.04 1.67 1.40 1ngaA1 ARG 258 HG3 0.03 -0.04 -0.05 -0.04 1.67 1.57 1ngaA1 ARG 258 HD2 0.03 0.03 -0.04 -0.04 3.22 3.19 1ngaA1 ARG 258 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 1ngaA1 ALA 259 H 0.04 0.11 0.03 -0.55 8.40 8.03 1ngaA1 ALA 259 HA 0.01 0.10 0.41 -0.75 4.34 4.11 1ngaA1 ALA 259 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 1ngaA1 VAL 260 H -0.00 0.52 -0.25 -0.55 8.24 7.95 1ngaA1 VAL 260 HA -0.01 -0.01 0.32 -0.75 4.13 3.67 1ngaA1 VAL 260 HB 0.02 0.11 0.01 -0.04 2.12 2.21 1ngaA1 VAL 260 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 1ngaA1 VAL 260 HG23 -0.03 0.06 -0.11 -0.04 0.95 0.83 1ngaA1 ARG 261 H 0.03 0.49 -0.17 -0.55 8.46 8.26 1ngaA1 ARG 261 HA 0.04 -0.03 0.41 -0.75 4.34 4.02 1ngaA1 ARG 261 HB2 0.04 0.15 0.24 -0.04 1.90 2.30 1ngaA1 ARG 261 HB3 0.05 -0.12 0.04 -0.04 1.80 1.72 1ngaA1 ARG 261 HG2 0.06 -0.10 0.05 -0.04 1.67 1.65 1ngaA1 ARG 261 HG3 0.06 0.33 0.19 -0.04 1.67 2.20 1ngaA1 ARG 261 HD2 0.07 0.02 0.02 -0.04 3.22 3.30 1ngaA1 ARG 261 HD3 0.09 -0.11 -0.09 -0.04 3.22 3.06 1ngaA1 ARG 262 H 0.03 0.61 -0.26 -0.55 8.46 8.28 1ngaA1 ARG 262 HA 0.03 0.02 0.52 -0.75 4.34 4.15 1ngaA1 ARG 262 HB2 0.02 0.16 0.13 -0.04 1.90 2.17 1ngaA1 ARG 262 HB3 0.03 -0.05 0.00 -0.04 1.80 1.74 1ngaA1 ARG 262 HG2 0.03 -0.10 -0.02 -0.04 1.67 1.54 1ngaA1 ARG 262 HG3 0.03 0.15 -0.08 -0.04 1.67 1.72 1ngaA1 ARG 262 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 1ngaA1 ARG 262 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1ngaA1 LEU 263 H 0.03 0.54 -0.12 -0.55 8.37 8.27 1ngaA1 LEU 263 HA 0.05 0.01 0.42 -0.75 4.35 4.08 1ngaA1 LEU 263 HB2 0.03 0.09 0.10 -0.04 1.64 1.81 1ngaA1 LEU 263 HB3 0.05 0.15 0.16 -0.04 1.64 1.97 1ngaA1 LEU 263 HG 0.16 -0.06 -0.16 -0.04 1.64 1.55 1ngaA1 LEU 263 HD13 0.13 -0.01 -0.04 -0.04 0.93 0.97 1ngaA1 LEU 263 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.87 1ngaA1 ARG 264 H 0.05 0.60 -0.16 -0.55 8.46 8.40 1ngaA1 ARG 264 HA 0.10 -0.01 0.35 -0.75 4.34 4.02 1ngaA1 ARG 264 HB2 0.06 0.11 0.08 -0.04 1.90 2.11 1ngaA1 ARG 264 HB3 0.05 0.15 0.10 -0.04 1.80 2.05 1ngaA1 ARG 264 HG2 0.06 -0.09 -0.10 -0.04 1.67 1.50 1ngaA1 ARG 264 HG3 0.08 -0.04 -0.07 -0.04 1.67 1.60 1ngaA1 ARG 264 HD2 0.03 0.02 -0.05 -0.04 3.22 3.19 1ngaA1 ARG 264 HD3 0.05 -0.05 -0.04 -0.04 3.22 3.13 1ngaA1 THR 265 H 0.03 0.48 -0.25 -0.55 8.28 8.00 1ngaA1 THR 265 HA 0.02 -0.03 0.42 -0.75 4.39 4.04 1ngaA1 THR 265 HB 0.02 0.18 0.15 -0.04 4.32 4.63 1ngaA1 THR 265 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 1ngaA1 ALA 266 H 0.03 0.45 -0.31 -0.55 8.40 8.02 1ngaA1 ALA 266 HA 0.00 0.03 0.44 -0.75 4.34 4.06 1ngaA1 ALA 266 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1ngaA1 CYS 267 H 0.07 0.48 -0.24 -0.55 8.50 8.27 1ngaA1 CYS 267 HA 0.11 0.02 0.46 -0.75 4.58 4.42 1ngaA1 CYS 267 HB2 0.14 0.12 0.17 -0.04 2.97 3.36 1ngaA1 CYS 267 HB3 0.20 -0.06 -0.01 -0.04 2.97 3.05 1ngaA1 GLU 268 H 0.07 0.65 -0.02 -0.55 8.60 8.75 1ngaA1 GLU 268 HA 0.08 -0.02 0.40 -0.75 4.29 4.00 1ngaA1 GLU 268 HB2 0.06 0.09 0.13 -0.04 2.09 2.33 1ngaA1 GLU 268 HB3 0.04 0.14 0.09 -0.04 1.99 2.22 1ngaA1 GLU 268 HG2 0.08 -0.06 0.02 -0.04 2.34 2.34 1ngaA1 GLU 268 HG3 0.07 -0.03 -0.02 -0.04 2.34 2.32 1ngaA1 ARG 269 H 0.02 0.38 -0.42 -0.55 8.46 7.89 1ngaA1 ARG 269 HA -0.01 0.01 0.41 -0.75 4.34 3.99 1ngaA1 ARG 269 HB2 -0.00 0.17 0.14 -0.04 1.90 2.17 1ngaA1 ARG 269 HB3 -0.01 0.13 0.07 -0.04 1.80 1.95 1ngaA1 ARG 269 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.60 1ngaA1 ARG 269 HG3 -0.01 0.02 0.02 -0.04 1.67 1.65 1ngaA1 ARG 269 HD2 -0.03 0.05 -0.10 -0.04 3.22 3.10 1ngaA1 ARG 269 HD3 -0.02 -0.08 -0.10 -0.04 3.22 2.98 1ngaA1 ALA 270 H 0.00 0.46 -0.12 -0.55 8.40 8.19 1ngaA1 ALA 270 HA -0.03 0.02 0.42 -0.75 4.34 3.99 1ngaA1 ALA 270 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1ngaA1 LYS 271 H -0.02 0.70 -0.23 -0.55 8.42 8.31 1ngaA1 LYS 271 HA -0.45 -0.03 0.23 -0.75 4.32 3.32 1ngaA1 LYS 271 HB2 0.02 0.04 0.03 -0.04 1.87 1.93 1ngaA1 LYS 271 HB3 0.00 0.20 0.13 -0.04 1.79 2.08 1ngaA1 LYS 271 HG2 -0.04 0.01 -0.28 -0.04 1.46 1.11 1ngaA1 LYS 271 HG3 -0.22 -0.04 -0.07 -0.04 1.46 1.09 1ngaA1 LYS 271 HD2 0.46 -0.06 -0.06 -0.04 1.69 1.99 1ngaA1 LYS 271 HD3 0.32 -0.02 -0.10 -0.04 1.68 1.84 1ngaA1 LYS 271 HE2 0.10 0.11 0.04 -0.04 2.99 3.19 1ngaA1 LYS 271 HE3 0.11 -0.00 -0.08 -0.04 2.99 2.97 1ngaA1 ARG 272 H -0.05 0.42 -0.27 -0.55 8.46 8.01 1ngaA1 ARG 272 HA -0.05 -0.00 0.32 -0.75 4.34 3.85 1ngaA1 ARG 272 HB2 -0.04 0.17 0.13 -0.04 1.90 2.13 1ngaA1 ARG 272 HB3 -0.04 -0.04 0.02 -0.04 1.80 1.70 1ngaA1 ARG 272 HG2 -0.03 -0.10 0.01 -0.04 1.67 1.52 1ngaA1 ARG 272 HG3 -0.02 0.35 0.13 -0.04 1.67 2.09 1ngaA1 ARG 272 HD2 -0.03 0.04 0.00 -0.04 3.22 3.18 1ngaA1 ARG 272 HD3 -0.06 -0.04 -0.00 -0.04 3.22 3.08 1ngaA1 THR 273 H -0.06 0.41 -0.24 -0.55 8.28 7.84 1ngaA1 THR 273 HA -0.04 0.02 0.43 -0.75 4.39 4.04 1ngaA1 THR 273 HB -0.05 0.15 0.16 -0.04 4.32 4.54 1ngaA1 THR 273 HG23 -0.03 -0.03 -0.01 -0.04 1.22 1.10 1ngaA1 LEU 274 H -0.14 0.53 -0.25 -0.55 8.37 7.96 1ngaA1 LEU 274 HA -0.07 0.10 0.31 -0.75 4.35 3.92 1ngaA1 LEU 274 HB2 -0.38 0.23 0.09 -0.04 1.64 1.54 1ngaA1 LEU 274 HB3 -0.27 -0.08 -0.01 -0.04 1.64 1.23 1ngaA1 LEU 274 HG -0.07 -0.12 -0.23 -0.04 1.64 1.17 1ngaA1 LEU 274 HD13 -0.05 0.04 -0.30 -0.04 0.93 0.58 1ngaA1 LEU 274 HD23 -0.34 -0.02 -0.24 -0.04 0.89 0.24 1ngaA1 SER 275 H -0.08 0.41 -0.59 -0.55 8.46 7.65 1ngaA1 SER 275 HA -0.03 0.00 0.67 -0.75 4.49 4.37 1ngaA1 SER 275 HB2 -0.04 0.20 0.12 -0.04 3.95 4.19 1ngaA1 SER 275 HB3 -0.02 0.08 0.11 -0.04 3.93 4.06 1ngaA1 SER 276 H -0.04 0.33 -0.11 -0.55 8.46 8.10 1ngaA1 SER 276 HA -0.02 0.17 0.95 -0.75 4.49 4.84 1ngaA1 SER 276 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.91 1ngaA1 SER 276 HB3 -0.02 -0.00 -0.03 -0.04 3.93 3.83 1ngaA1 SER 277 H -0.03 0.55 0.32 -0.55 8.46 8.75 1ngaA1 SER 277 HA -0.01 0.17 0.92 -0.75 4.49 4.82 1ngaA1 SER 277 HB2 -0.02 0.06 0.01 -0.04 3.95 3.95 1ngaA1 SER 277 HB3 -0.01 -0.10 0.19 -0.04 3.93 3.96 1ngaA1 THR 278 H -0.01 0.16 0.19 -0.55 8.28 8.07 1ngaA1 THR 278 HA 0.00 0.20 0.76 -0.75 4.39 4.60 1ngaA1 THR 278 HB 0.01 -0.10 0.17 -0.04 4.32 4.36 1ngaA1 THR 278 HG23 0.01 0.03 0.02 -0.04 1.22 1.23 1ngaA1 GLN 279 H -0.01 0.25 -0.07 -0.55 8.47 8.10 1ngaA1 GLN 279 HA 0.01 0.08 0.53 -0.75 4.36 4.22 1ngaA1 GLN 279 HB2 0.02 0.16 0.12 -0.04 2.15 2.41 1ngaA1 GLN 279 HB3 0.02 -0.02 0.10 -0.04 2.02 2.09 1ngaA1 GLN 279 HG2 0.00 -0.10 -0.13 -0.04 2.40 2.14 1ngaA1 GLN 279 HG3 0.00 0.03 -0.16 -0.04 2.39 2.21 1ngaA1 GLN 279 HE21 0.01 0.02 -0.06 -0.04 6.97 6.90 1ngaA1 GLN 279 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 1ngaA1 ALA 280 H 0.02 0.55 0.32 -0.55 8.40 8.74 1ngaA1 ALA 280 HA -0.02 0.15 0.78 -0.75 4.34 4.50 1ngaA1 ALA 280 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.35 1ngaA1 SER 281 H -0.04 0.17 0.19 -0.55 8.46 8.24 1ngaA1 SER 281 HA -0.04 0.15 1.17 -0.75 4.49 5.02 1ngaA1 SER 281 HB2 -0.10 0.12 0.06 -0.04 3.95 3.98 1ngaA1 SER 281 HB3 -0.05 -0.02 0.03 -0.04 3.93 3.85 1ngaA1 ILE 282 H -0.15 0.67 0.09 -0.55 8.25 8.31 1ngaA1 ILE 282 HA -0.13 0.16 0.80 -0.75 4.18 4.26 1ngaA1 ILE 282 HB -0.46 -0.10 0.01 -0.04 1.89 1.30 1ngaA1 ILE 282 HG12 -0.15 -0.06 -0.30 -0.04 1.49 0.93 1ngaA1 ILE 282 HG13 -0.76 0.00 -0.19 -0.04 1.21 0.23 1ngaA1 ILE 282 HG23 -0.24 0.02 -0.16 -0.04 0.93 0.51 1ngaA1 ILE 282 HD13 -0.05 0.03 -0.26 -0.04 0.88 0.56 1ngaA1 GLU 283 H -0.14 0.24 0.02 -0.55 8.60 8.19 1ngaA1 GLU 283 HA -0.33 0.19 1.01 -0.75 4.29 4.40 1ngaA1 GLU 283 HB2 -0.35 -0.02 -0.06 -0.04 2.09 1.62 1ngaA1 GLU 283 HB3 -0.23 0.01 0.16 -0.04 1.99 1.89 1ngaA1 GLU 283 HG2 -1.55 0.02 -0.09 -0.04 2.34 0.67 1ngaA1 GLU 283 HG3 -1.04 0.00 -0.03 -0.04 2.34 1.23 1ngaA1 ILE 284 H 0.24 0.84 0.14 -0.55 8.25 8.92 1ngaA1 ILE 284 HA 0.09 0.19 0.98 -0.75 4.18 4.69 1ngaA1 ILE 284 HB 0.23 -0.08 0.12 -0.04 1.89 2.12 1ngaA1 ILE 284 HG12 0.04 0.08 -0.17 -0.04 1.49 1.40 1ngaA1 ILE 284 HG13 0.03 -0.09 -0.40 -0.04 1.21 0.71 1ngaA1 ILE 284 HG23 0.09 0.03 -0.21 -0.04 0.93 0.79 1ngaA1 ILE 284 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.82 1ngaA1 ASP 285 H 0.13 0.20 0.03 -0.55 8.40 8.21 1ngaA1 ASP 285 HA 0.15 -0.02 0.58 -0.75 4.63 4.58 1ngaA1 ASP 285 HB2 0.09 0.02 0.09 -0.04 2.71 2.87 1ngaA1 ASP 285 HB3 0.07 0.06 -0.06 -0.04 2.70 2.73 1ngaA1 SER 286 H 0.04 0.06 -0.10 -0.55 8.46 7.91 1ngaA1 SER 286 HA 0.03 -0.01 -0.25 -0.75 4.49 3.51 1ngaA1 SER 286 HB2 0.02 0.10 -0.18 -0.04 3.95 3.85 1ngaA1 SER 286 HB3 0.00 0.11 0.00 -0.04 3.93 4.00 1ngaA1 LEU 287 H 0.09 0.42 0.03 -0.55 8.37 8.37 1ngaA1 LEU 287 HA 0.02 0.09 0.41 -0.75 4.35 4.13 1ngaA1 LEU 287 HB2 0.11 -0.03 0.03 -0.04 1.64 1.71 1ngaA1 LEU 287 HB3 -0.08 0.00 0.09 -0.04 1.64 1.61 1ngaA1 LEU 287 HG -0.29 -0.05 -0.21 -0.04 1.64 1.05 1ngaA1 LEU 287 HD13 -0.01 0.03 0.02 -0.04 0.93 0.93 1ngaA1 LEU 287 HD23 -0.43 -0.01 -0.07 -0.04 0.89 0.34 1ngaA1 TYR 288 H 0.07 0.29 -0.00 -0.55 8.29 8.10 1ngaA1 TYR 288 HA -0.09 0.16 0.76 -0.75 4.56 4.63 1ngaA1 TYR 288 HB2 -0.41 -0.01 -0.18 -0.04 3.06 2.42 1ngaA1 TYR 288 HB3 -0.09 -0.01 -0.05 -0.04 2.98 2.80 1ngaA1 TYR 288 HD2 -0.02 0.05 -0.03 -0.04 7.15 7.11 1ngaA1 TYR 288 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.78 1ngaA1 GLU 289 H -0.52 0.14 0.07 -0.55 8.60 7.75 1ngaA1 GLU 289 HA -0.22 0.07 0.32 -0.75 4.29 3.70 1ngaA1 GLU 289 HB2 -0.03 -0.10 0.36 -0.04 2.09 2.28 1ngaA1 GLU 289 HB3 -0.09 0.05 0.17 -0.04 1.99 2.08 1ngaA1 GLU 289 HG2 -0.16 -0.12 -0.47 -0.04 2.34 1.55 1ngaA1 GLU 289 HG3 0.03 0.07 -0.08 -0.04 2.34 2.33 1ngaA1 GLY 290 H -0.03 0.12 0.20 -0.55 8.43 8.18 1ngaA1 GLY 290 HA2 -0.02 0.23 0.79 -0.51 4.01 4.50 1ngaA1 GLY 290 HA3 -0.02 0.01 0.29 -0.51 4.01 3.78 1ngaA1 ILE 291 H 0.02 0.61 0.08 -0.55 8.25 8.42 1ngaA1 ILE 291 HA -0.04 0.10 0.68 -0.75 4.18 4.16 1ngaA1 ILE 291 HB 0.17 -0.01 0.15 -0.04 1.89 2.16 1ngaA1 ILE 291 HG12 -0.09 0.04 0.03 -0.04 1.49 1.43 1ngaA1 ILE 291 HG13 -0.00 -0.16 0.11 -0.04 1.21 1.12 1ngaA1 ILE 291 HG23 -0.54 0.02 -0.12 -0.04 0.93 0.25 1ngaA1 ILE 291 HD13 -0.08 0.01 0.01 -0.04 0.88 0.78 1ngaA1 ASP 292 H -0.07 0.21 0.25 -0.55 8.40 8.25 1ngaA1 ASP 292 HA 0.06 -0.02 0.76 -0.75 4.63 4.69 1ngaA1 ASP 292 HB2 -0.43 0.02 0.13 -0.04 2.71 2.39 1ngaA1 ASP 292 HB3 -0.45 0.06 -0.04 -0.04 2.70 2.23 1ngaA1 PHE 293 H 0.33 0.65 0.28 -0.55 8.34 9.05 1ngaA1 PHE 293 HA 0.22 0.16 0.85 -0.75 4.62 5.09 1ngaA1 PHE 293 HB2 0.28 -0.03 0.04 -0.04 3.15 3.41 1ngaA1 PHE 293 HB3 0.13 -0.05 0.17 -0.04 3.06 3.28 1ngaA1 PHE 293 HD2 0.17 0.02 -0.01 -0.04 7.28 7.42 1ngaA1 PHE 293 HE2 0.10 0.00 -0.08 -0.04 7.38 7.37 1ngaA1 PHE 293 HZ 0.32 -0.02 -0.05 -0.04 7.32 7.54 1ngaA1 TYR 294 H 0.20 0.30 0.11 -0.55 8.29 8.35 1ngaA1 TYR 294 HA -0.13 0.30 1.08 -0.75 4.56 5.06 1ngaA1 TYR 294 HB2 0.01 0.01 0.14 -0.04 3.06 3.17 1ngaA1 TYR 294 HB3 -0.04 0.02 0.04 -0.04 2.98 2.96 1ngaA1 TYR 294 HD2 0.01 0.07 -0.55 -0.04 7.15 6.65 1ngaA1 TYR 294 HE2 0.02 -0.02 -0.30 -0.04 6.85 6.51 1ngaA1 THR 295 H -0.22 0.70 0.32 -0.55 8.28 8.54 1ngaA1 THR 295 HA -0.06 0.13 0.57 -0.75 4.39 4.28 1ngaA1 THR 295 HB -0.42 0.09 -0.18 -0.04 4.32 3.77 1ngaA1 THR 295 HG23 -0.77 -0.00 -0.14 -0.04 1.22 0.27 1ngaA1 SER 296 H 0.09 0.33 0.25 -0.55 8.46 8.58 1ngaA1 SER 296 HA 0.03 0.05 0.64 -0.75 4.49 4.45 1ngaA1 SER 296 HB2 0.03 0.12 0.05 -0.04 3.95 4.12 1ngaA1 SER 296 HB3 -0.01 0.05 -0.02 -0.04 3.93 3.91 1ngaA1 ILE 297 H 0.11 0.64 0.38 -0.55 8.25 8.83 1ngaA1 ILE 297 HA 0.14 0.18 0.92 -0.75 4.18 4.66 1ngaA1 ILE 297 HB 0.12 0.03 -0.15 -0.04 1.89 1.85 1ngaA1 ILE 297 HG12 0.38 0.03 -0.12 -0.04 1.49 1.74 1ngaA1 ILE 297 HG13 0.49 -0.06 -0.29 -0.04 1.21 1.30 1ngaA1 ILE 297 HG23 0.03 -0.01 0.03 -0.04 0.93 0.94 1ngaA1 ILE 297 HD13 0.09 0.04 -0.06 -0.04 0.88 0.92 1ngaA1 THR 298 H 0.05 0.11 0.22 -0.55 8.28 8.12 1ngaA1 THR 298 HA 0.03 0.31 1.11 -0.75 4.39 5.10 1ngaA1 THR 298 HB 0.03 0.06 0.24 -0.04 4.32 4.60 1ngaA1 THR 298 HG23 0.03 0.03 -0.04 -0.04 1.22 1.20 1ngaA1 ARG 299 H 0.04 0.95 0.34 -0.55 8.46 9.24 1ngaA1 ARG 299 HA 0.12 0.07 0.41 -0.75 4.34 4.18 1ngaA1 ARG 299 HB2 0.03 0.18 0.23 -0.04 1.90 2.30 1ngaA1 ARG 299 HB3 0.04 -0.05 0.20 -0.04 1.80 1.95 1ngaA1 ARG 299 HG2 0.10 -0.12 -0.11 -0.04 1.67 1.51 1ngaA1 ARG 299 HG3 0.11 0.05 0.10 -0.04 1.67 1.88 1ngaA1 ARG 299 HD2 0.03 -0.06 -0.01 -0.04 3.22 3.14 1ngaA1 ARG 299 HD3 0.04 -0.09 0.01 -0.04 3.22 3.14 1ngaA1 ALA 300 H 0.04 0.14 -0.09 -0.55 8.40 7.94 1ngaA1 ALA 300 HA 0.03 0.10 0.36 -0.75 4.34 4.08 1ngaA1 ALA 300 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1ngaA1 ARG 301 H 0.02 0.06 -0.19 -0.55 8.46 7.79 1ngaA1 ARG 301 HA -0.07 0.08 0.43 -0.75 4.34 4.04 1ngaA1 ARG 301 HB2 -0.02 -0.11 0.20 -0.04 1.90 1.93 1ngaA1 ARG 301 HB3 -0.17 0.06 0.00 -0.04 1.80 1.65 1ngaA1 ARG 301 HG2 -0.05 0.01 0.02 -0.04 1.67 1.61 1ngaA1 ARG 301 HG3 -0.02 -0.01 0.07 -0.04 1.67 1.67 1ngaA1 ARG 301 HD2 -0.03 0.04 0.02 -0.04 3.22 3.21 1ngaA1 ARG 301 HD3 -0.14 0.02 0.04 -0.04 3.22 3.09 1ngaA1 PHE 302 H 0.15 0.52 -0.16 -0.55 8.34 8.30 1ngaA1 PHE 302 HA -0.09 0.02 0.34 -0.75 4.62 4.14 1ngaA1 PHE 302 HB2 0.01 -0.01 0.02 -0.04 3.15 3.12 1ngaA1 PHE 302 HB3 0.01 0.12 0.18 -0.04 3.06 3.32 1ngaA1 PHE 302 HD2 0.05 0.01 -0.07 -0.04 7.28 7.24 1ngaA1 PHE 302 HE2 0.13 -0.01 -0.12 -0.04 7.38 7.34 1ngaA1 PHE 302 HZ 0.19 -0.04 -0.09 -0.04 7.32 7.34 1ngaA1 GLU 303 H 0.10 0.69 -0.09 -0.55 8.60 8.76 1ngaA1 GLU 303 HA -0.09 -0.03 0.27 -0.75 4.29 3.69 1ngaA1 GLU 303 HB2 0.03 0.15 0.15 -0.04 2.09 2.38 1ngaA1 GLU 303 HB3 0.06 -0.05 -0.01 -0.04 1.99 1.94 1ngaA1 GLU 303 HG2 0.19 -0.11 0.01 -0.04 2.34 2.39 1ngaA1 GLU 303 HG3 0.23 0.13 0.08 -0.04 2.34 2.74 1ngaA1 GLU 304 H -0.10 0.44 -0.21 -0.55 8.60 8.18 1ngaA1 GLU 304 HA -0.13 0.00 0.50 -0.75 4.29 3.91 1ngaA1 GLU 304 HB2 -0.08 -0.04 0.10 -0.04 2.09 2.02 1ngaA1 GLU 304 HB3 -0.07 0.02 0.12 -0.04 1.99 2.02 1ngaA1 GLU 304 HG2 -0.08 -0.08 0.09 -0.04 2.34 2.24 1ngaA1 GLU 304 HG3 -0.14 0.34 0.19 -0.04 2.34 2.70 1ngaA1 LEU 305 H -0.25 0.58 -0.15 -0.55 8.37 8.00 1ngaA1 LEU 305 HA -0.18 0.02 0.39 -0.75 4.35 3.82 1ngaA1 LEU 305 HB2 -0.29 0.14 0.09 -0.04 1.64 1.53 1ngaA1 LEU 305 HB3 -0.18 -0.06 0.01 -0.04 1.64 1.37 1ngaA1 LEU 305 HG -0.27 0.28 0.01 -0.04 1.64 1.62 1ngaA1 LEU 305 HD13 -0.30 -0.01 -0.10 -0.04 0.93 0.48 1ngaA1 LEU 305 HD23 -0.28 -0.02 0.01 -0.04 0.89 0.57 1ngaA1 ASN 306 H -0.56 0.36 -0.47 -0.55 8.53 7.32 1ngaA1 ASN 306 HA -0.44 0.14 0.86 -0.75 4.76 4.57 1ngaA1 ASN 306 HB2 -1.85 0.11 0.01 -0.04 2.88 1.11 1ngaA1 ASN 306 HB3 -1.60 -0.15 0.11 -0.04 2.79 1.11 1ngaA1 ASN 306 HD21 -0.43 0.03 -0.06 -0.04 7.03 6.53 1ngaA1 ASN 306 HD22 -1.30 0.29 -0.05 -0.04 7.74 6.64 1ngaA1 ALA 307 H -0.34 0.40 -0.17 -0.55 8.40 7.75 1ngaA1 ALA 307 HA -0.19 0.04 0.36 -0.75 4.34 3.80 1ngaA1 ALA 307 HB3 -0.11 0.02 0.12 -0.04 1.41 1.39 1ngaA1 ASP 308 H -0.15 0.19 -0.16 -0.55 8.40 7.73 1ngaA1 ASP 308 HA -0.04 0.08 0.44 -0.75 4.63 4.35 1ngaA1 ASP 308 HB2 -0.03 0.02 0.00 -0.04 2.71 2.66 1ngaA1 ASP 308 HB3 -0.05 0.04 0.07 -0.04 2.70 2.71 1ngaA1 LEU 309 H -0.17 0.15 -0.27 -0.55 8.37 7.53 1ngaA1 LEU 309 HA 0.03 0.04 0.35 -0.75 4.35 4.02 1ngaA1 LEU 309 HB2 -0.21 0.11 0.13 -0.04 1.64 1.63 1ngaA1 LEU 309 HB3 0.24 -0.02 -0.11 -0.04 1.64 1.70 1ngaA1 LEU 309 HG 0.13 -0.03 -0.03 -0.04 1.64 1.66 1ngaA1 LEU 309 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 1ngaA1 LEU 309 HD23 0.13 0.00 -0.07 -0.04 0.89 0.92 1ngaA1 PHE 310 H -0.24 0.65 -0.08 -0.55 8.34 8.12 1ngaA1 PHE 310 HA -0.11 -0.01 0.31 -0.75 4.62 4.06 1ngaA1 PHE 310 HB2 -0.14 0.11 0.09 -0.04 3.15 3.17 1ngaA1 PHE 310 HB3 -0.12 -0.01 -0.09 -0.04 3.06 2.80 1ngaA1 PHE 310 HD2 -0.32 -0.01 -0.13 -0.04 7.28 6.78 1ngaA1 PHE 310 HE2 -1.39 -0.04 -0.09 -0.04 7.38 5.82 1ngaA1 PHE 310 HZ -0.70 -0.00 -0.10 -0.04 7.32 6.48 1ngaA1 ARG 311 H 0.07 0.61 -0.07 -0.55 8.46 8.52 1ngaA1 ARG 311 HA 0.04 0.01 0.32 -0.75 4.34 3.96 1ngaA1 ARG 311 HB2 0.02 0.05 0.13 -0.04 1.90 2.06 1ngaA1 ARG 311 HB3 0.01 0.05 0.16 -0.04 1.80 1.98 1ngaA1 ARG 311 HG2 0.02 -0.03 -0.17 -0.04 1.67 1.45 1ngaA1 ARG 311 HG3 0.02 -0.02 0.02 -0.04 1.67 1.66 1ngaA1 ARG 311 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.14 1ngaA1 ARG 311 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1ngaA1 GLY 312 H 0.03 0.62 -0.22 -0.55 8.43 8.32 1ngaA1 GLY 312 HA2 0.03 -0.05 0.33 -0.51 4.01 3.81 1ngaA1 GLY 312 HA3 0.04 0.07 0.30 -0.51 4.01 3.90 1ngaA1 THR 313 H 0.05 0.51 -0.67 -0.55 8.28 7.62 1ngaA1 THR 313 HA 0.00 -0.07 0.35 -0.75 4.39 3.92 1ngaA1 THR 313 HB 0.07 0.30 0.13 -0.04 4.32 4.78 1ngaA1 THR 313 HG23 0.22 -0.05 -0.16 -0.04 1.22 1.19 1ngaA1 LEU 314 H 0.03 0.59 -0.20 -0.55 8.37 8.24 1ngaA1 LEU 314 HA -0.09 0.02 0.43 -0.75 4.35 3.95 1ngaA1 LEU 314 HB2 -0.08 0.07 0.08 -0.04 1.64 1.67 1ngaA1 LEU 314 HB3 -0.45 -0.05 0.03 -0.04 1.64 1.13 1ngaA1 LEU 314 HG -0.03 0.10 0.05 -0.04 1.64 1.71 1ngaA1 LEU 314 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1ngaA1 LEU 314 HD23 -0.22 -0.02 -0.15 -0.04 0.89 0.46 1ngaA1 ASP 315 H 0.03 0.31 -0.15 -0.55 8.40 8.04 1ngaA1 ASP 315 HA 0.01 0.00 0.36 -0.75 4.63 4.25 1ngaA1 ASP 315 HB2 0.06 0.19 0.14 -0.04 2.71 3.05 1ngaA1 ASP 315 HB3 0.03 -0.05 0.01 -0.04 2.70 2.65 1ngaA1 PRO 316 HA 0.01 0.02 0.47 -0.51 4.44 4.43 1ngaA1 PRO 316 HB2 0.02 0.10 -0.08 -0.04 2.28 2.27 1ngaA1 PRO 316 HB3 -0.09 -0.14 0.05 -0.04 2.02 1.80 1ngaA1 PRO 316 HG2 0.36 0.01 -0.02 -0.04 2.03 2.33 1ngaA1 PRO 316 HG3 0.10 0.02 0.02 -0.04 2.03 2.13 1ngaA1 PRO 316 HD2 0.24 0.46 -0.22 -0.04 3.68 4.12 1ngaA1 PRO 316 HD3 0.12 0.19 0.10 -0.04 3.65 4.01 1ngaA1 VAL 317 H 0.06 0.36 -0.43 -0.55 8.24 7.68 1ngaA1 VAL 317 HA 0.09 -0.02 0.38 -0.75 4.13 3.82 1ngaA1 VAL 317 HB -0.28 0.21 0.14 -0.04 2.12 2.14 1ngaA1 VAL 317 HG13 0.18 -0.01 -0.13 -0.04 0.97 0.96 1ngaA1 VAL 317 HG23 0.27 0.03 -0.02 -0.04 0.95 1.20 1ngaA1 GLU 318 H -0.05 0.53 -0.04 -0.55 8.60 8.49 1ngaA1 GLU 318 HA 0.13 0.03 0.39 -0.75 4.29 4.08 1ngaA1 GLU 318 HB2 0.04 0.12 0.15 -0.04 2.09 2.36 1ngaA1 GLU 318 HB3 0.08 -0.04 0.02 -0.04 1.99 2.00 1ngaA1 GLU 318 HG2 0.29 -0.02 0.01 -0.04 2.34 2.58 1ngaA1 GLU 318 HG3 -0.06 0.15 -0.02 -0.04 2.34 2.37 1ngaA1 LYS 319 H 0.03 0.47 -0.16 -0.55 8.42 8.20 1ngaA1 LYS 319 HA 0.03 0.02 0.39 -0.75 4.32 4.00 1ngaA1 LYS 319 HB2 0.02 0.03 0.11 -0.04 1.87 1.99 1ngaA1 LYS 319 HB3 0.01 0.07 0.16 -0.04 1.79 1.99 1ngaA1 LYS 319 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 1ngaA1 LYS 319 HG3 0.01 0.00 -0.14 -0.04 1.46 1.30 1ngaA1 LYS 319 HD2 0.02 -0.01 0.05 -0.04 1.69 1.71 1ngaA1 LYS 319 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1ngaA1 LYS 319 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1ngaA1 LYS 319 HE3 0.00 -0.02 0.02 -0.04 2.99 2.96 1ngaA1 ALA 320 H 0.03 0.55 -0.20 -0.55 8.40 8.22 1ngaA1 ALA 320 HA 0.02 -0.02 0.24 -0.75 4.34 3.83 1ngaA1 ALA 320 HB3 0.04 0.02 -0.08 -0.04 1.41 1.34 1ngaA1 LEU 321 H 0.08 0.46 -0.32 -0.55 8.37 8.05 1ngaA1 LEU 321 HA 0.08 -0.02 0.31 -0.75 4.35 3.97 1ngaA1 LEU 321 HB2 0.11 0.12 0.17 -0.04 1.64 2.00 1ngaA1 LEU 321 HB3 0.07 0.08 0.02 -0.04 1.64 1.76 1ngaA1 LEU 321 HG 0.11 -0.02 -0.33 -0.04 1.64 1.36 1ngaA1 LEU 321 HD13 0.20 -0.01 -0.16 -0.04 0.93 0.93 1ngaA1 LEU 321 HD23 0.18 0.01 -0.11 -0.04 0.89 0.94 1ngaA1 ARG 322 H 0.05 0.54 -0.01 -0.55 8.46 8.49 1ngaA1 ARG 322 HA 0.03 0.01 0.27 -0.75 4.34 3.90 1ngaA1 ARG 322 HB2 0.02 -0.05 0.07 -0.04 1.90 1.91 1ngaA1 ARG 322 HB3 0.03 0.03 0.13 -0.04 1.80 1.96 1ngaA1 ARG 322 HG2 0.03 0.08 0.16 -0.04 1.67 1.89 1ngaA1 ARG 322 HG3 0.02 0.04 -0.23 -0.04 1.67 1.46 1ngaA1 ARG 322 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.13 1ngaA1 ARG 322 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 1ngaA1 ASP 323 H 0.03 0.60 -0.17 -0.55 8.40 8.31 1ngaA1 ASP 323 HA 0.02 0.01 0.51 -0.75 4.63 4.41 1ngaA1 ASP 323 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 1ngaA1 ASP 323 HB3 0.02 -0.02 0.08 -0.04 2.70 2.74 1ngaA1 ALA 324 H 0.03 0.50 -0.16 -0.55 8.40 8.22 1ngaA1 ALA 324 HA 0.02 0.08 0.28 -0.75 4.34 3.98 1ngaA1 ALA 324 HB3 0.03 -0.04 0.02 -0.04 1.41 1.38 1ngaA1 LYS 325 H 0.02 0.24 -0.70 -0.55 8.42 7.42 1ngaA1 LYS 325 HA 0.02 0.02 0.25 -0.75 4.32 3.85 1ngaA1 LYS 325 HB2 0.02 0.18 0.13 -0.04 1.87 2.15 1ngaA1 LYS 325 HB3 0.01 -0.12 0.20 -0.04 1.79 1.84 1ngaA1 LYS 325 HG2 0.02 0.22 -0.20 -0.04 1.46 1.45 1ngaA1 LYS 325 HG3 0.01 -0.11 -0.01 -0.04 1.46 1.31 1ngaA1 LYS 325 HD2 0.01 -0.13 0.04 -0.04 1.69 1.57 1ngaA1 LYS 325 HD3 0.02 0.14 0.10 -0.04 1.68 1.88 1ngaA1 LYS 325 HE2 0.01 -0.10 0.04 -0.04 2.99 2.90 1ngaA1 LYS 325 HE3 0.01 -0.12 0.04 -0.04 2.99 2.89 1ngaA1 LEU 326 H 0.03 0.46 -0.11 -0.55 8.37 8.20 1ngaA1 LEU 326 HA 0.01 0.16 0.84 -0.75 4.35 4.61 1ngaA1 LEU 326 HB2 0.04 -0.02 -0.09 -0.04 1.64 1.52 1ngaA1 LEU 326 HB3 0.02 0.02 -0.10 -0.04 1.64 1.54 1ngaA1 LEU 326 HG 0.01 0.17 -0.36 -0.04 1.64 1.42 1ngaA1 LEU 326 HD13 -0.00 -0.02 -0.15 -0.04 0.93 0.71 1ngaA1 LEU 326 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 1ngaA1 ASP 327 H 0.01 0.14 0.10 -0.55 8.40 8.10 1ngaA1 ASP 327 HA 0.01 0.20 0.73 -0.75 4.63 4.81 1ngaA1 ASP 327 HB2 -0.00 0.10 0.02 -0.04 2.71 2.79 1ngaA1 ASP 327 HB3 0.00 -0.02 0.05 -0.04 2.70 2.69 1ngaA1 LYS 328 H -0.04 0.18 0.12 -0.55 8.42 8.12 1ngaA1 LYS 328 HA 0.09 0.09 0.32 -0.75 4.32 4.06 1ngaA1 LYS 328 HB2 -0.26 -0.00 0.14 -0.04 1.87 1.71 1ngaA1 LYS 328 HB3 -0.15 -0.04 0.11 -0.04 1.79 1.68 1ngaA1 LYS 328 HG2 -0.14 0.04 -0.08 -0.04 1.46 1.24 1ngaA1 LYS 328 HG3 -0.88 -0.02 0.03 -0.04 1.46 0.55 1ngaA1 LYS 328 HD2 -0.36 -0.08 0.03 -0.04 1.69 1.24 1ngaA1 LYS 328 HD3 -0.66 0.37 0.27 -0.04 1.68 1.62 1ngaA1 LYS 328 HE2 -1.71 -0.07 0.02 -0.04 2.99 1.18 1ngaA1 LYS 328 HE3 -0.55 -0.12 0.05 -0.04 2.99 2.33 1ngaA1 SER 329 H -0.00 -0.01 -0.27 -0.55 8.46 7.63 1ngaA1 SER 329 HA 0.05 0.20 0.38 -0.75 4.49 4.36 1ngaA1 SER 329 HB2 0.02 0.06 0.05 -0.04 3.95 4.04 1ngaA1 SER 329 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 1ngaA1 GLN 330 H 0.02 0.28 -0.42 -0.55 8.47 7.80 1ngaA1 GLN 330 HA -0.03 0.15 0.55 -0.75 4.36 4.27 1ngaA1 GLN 330 HB2 -0.01 0.04 0.09 -0.04 2.15 2.22 1ngaA1 GLN 330 HB3 -0.05 0.01 0.11 -0.04 2.02 2.04 1ngaA1 GLN 330 HG2 0.01 0.06 -0.01 -0.04 2.40 2.42 1ngaA1 GLN 330 HG3 0.00 -0.12 -0.03 -0.04 2.39 2.21 1ngaA1 GLN 330 HE21 0.01 0.09 0.05 -0.04 6.97 7.08 1ngaA1 GLN 330 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 1ngaA1 ILE 331 H 0.01 0.30 -0.33 -0.55 8.25 7.68 1ngaA1 ILE 331 HA -0.26 0.03 0.77 -0.75 4.18 3.97 1ngaA1 ILE 331 HB -0.08 -0.06 -0.15 -0.04 1.89 1.56 1ngaA1 ILE 331 HG12 -0.03 -0.05 -0.06 -0.04 1.49 1.31 1ngaA1 ILE 331 HG13 -0.03 0.13 0.03 -0.04 1.21 1.29 1ngaA1 ILE 331 HG23 0.08 0.01 -0.16 -0.04 0.93 0.82 1ngaA1 ILE 331 HD13 -0.28 -0.04 -0.38 -0.04 0.88 0.14 1ngaA1 HIS 332 H -0.35 0.31 0.34 -0.55 8.41 8.17 1ngaA1 HIS 332 HA -0.02 0.16 0.64 -0.75 4.63 4.65 1ngaA1 HIS 332 HB2 -0.03 0.00 0.20 -0.04 3.26 3.40 1ngaA1 HIS 332 HB3 -0.02 -0.02 0.10 -0.04 3.20 3.21 1ngaA1 HIS 332 HD2 -0.00 0.04 -0.09 -0.04 6.97 6.88 1ngaA1 HIS 332 HE1 -0.01 0.04 0.08 -0.04 7.75 7.83 1ngaA1 ASP 333 H -0.02 0.32 0.25 -0.55 8.40 8.40 1ngaA1 ASP 333 HA -0.07 0.25 0.90 -0.75 4.63 4.96 1ngaA1 ASP 333 HB2 -0.02 -0.08 0.02 -0.04 2.71 2.59 1ngaA1 ASP 333 HB3 -0.08 -0.03 -0.05 -0.04 2.70 2.50 1ngaA1 ILE 334 H -0.15 0.32 0.16 -0.55 8.25 8.03 1ngaA1 ILE 334 HA -0.15 0.18 1.04 -0.75 4.18 4.50 1ngaA1 ILE 334 HB -0.21 0.00 0.14 -0.04 1.89 1.78 1ngaA1 ILE 334 HG12 -0.59 -0.00 -0.15 -0.04 1.49 0.71 1ngaA1 ILE 334 HG13 -0.32 -0.01 -0.33 -0.04 1.21 0.51 1ngaA1 ILE 334 HG23 -0.21 -0.01 -0.12 -0.04 0.93 0.55 1ngaA1 ILE 334 HD13 -0.71 0.03 -0.12 -0.04 0.88 0.03 1ngaA1 VAL 335 H -0.05 0.58 0.31 -0.55 8.24 8.53 1ngaA1 VAL 335 HA -0.18 0.25 1.23 -0.75 4.13 4.67 1ngaA1 VAL 335 HB -0.30 0.06 0.06 -0.04 2.12 1.89 1ngaA1 VAL 335 HG13 -0.09 0.02 -0.21 -0.04 0.97 0.64 1ngaA1 VAL 335 HG23 0.07 -0.02 -0.23 -0.04 0.95 0.73 1ngaA1 LEU 336 H -0.04 0.62 0.32 -0.55 8.37 8.72 1ngaA1 LEU 336 HA 0.16 0.16 0.95 -0.75 4.35 4.87 1ngaA1 LEU 336 HB2 0.04 0.06 0.23 -0.04 1.64 1.93 1ngaA1 LEU 336 HB3 0.09 -0.04 0.02 -0.04 1.64 1.68 1ngaA1 LEU 336 HG -0.04 0.00 -0.05 -0.04 1.64 1.51 1ngaA1 LEU 336 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 1ngaA1 LEU 336 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 1ngaA1 VAL 337 H 0.17 0.77 0.44 -0.55 8.24 9.08 1ngaA1 VAL 337 HA 0.08 0.20 0.92 -0.75 4.13 4.58 1ngaA1 VAL 337 HB 0.07 -0.06 -0.08 -0.04 2.12 2.00 1ngaA1 VAL 337 HG13 0.04 -0.04 -0.03 -0.04 0.97 0.90 1ngaA1 VAL 337 HG23 0.08 0.03 -0.31 -0.04 0.95 0.70 1ngaA1 GLY 338 H 0.05 0.53 -0.10 -0.55 8.43 8.36 1ngaA1 GLY 338 HA2 0.04 -0.11 0.27 -0.51 4.01 3.70 1ngaA1 GLY 338 HA3 0.06 0.16 0.34 -0.51 4.01 4.06 1ngaA1 GLY 339 H 0.02 0.04 0.11 -0.55 8.43 8.05 1ngaA1 GLY 339 HA2 -0.00 0.06 0.27 -0.51 4.01 3.83 1ngaA1 GLY 339 HA3 -0.03 0.03 0.31 -0.51 4.01 3.81 1ngaA1 SER 340 H 0.07 0.25 -0.13 -0.55 8.46 8.11 1ngaA1 SER 340 HA 0.15 0.09 0.42 -0.75 4.49 4.39 1ngaA1 SER 340 HB2 0.14 0.24 0.00 -0.04 3.95 4.29 1ngaA1 SER 340 HB3 0.36 -0.01 0.00 -0.04 3.93 4.24 1ngaA1 THR 341 H 0.10 0.44 -0.33 -0.55 8.28 7.94 1ngaA1 THR 341 HA 0.11 0.06 0.40 -0.75 4.39 4.21 1ngaA1 THR 341 HB 0.13 0.01 0.09 -0.04 4.32 4.50 1ngaA1 THR 341 HG23 0.33 -0.00 0.10 -0.04 1.22 1.61 1ngaA1 ARG 342 H 0.04 0.28 -0.55 -0.55 8.46 7.68 1ngaA1 ARG 342 HA 0.01 0.13 0.50 -0.75 4.34 4.22 1ngaA1 ARG 342 HB2 0.01 0.05 0.03 -0.04 1.90 1.94 1ngaA1 ARG 342 HB3 -0.00 0.03 0.11 -0.04 1.80 1.90 1ngaA1 ARG 342 HG2 0.01 0.02 -0.01 -0.04 1.67 1.66 1ngaA1 ARG 342 HG3 0.02 -0.04 -0.02 -0.04 1.67 1.59 1ngaA1 ARG 342 HD2 -0.01 -0.23 0.01 -0.04 3.22 2.95 1ngaA1 ARG 342 HD3 -0.01 0.06 0.06 -0.04 3.22 3.28 1ngaA1 ILE 343 H 0.00 0.31 -0.40 -0.55 8.25 7.61 1ngaA1 ILE 343 HA -0.01 0.18 0.56 -0.75 4.18 4.16 1ngaA1 ILE 343 HB -0.18 0.01 0.14 -0.04 1.89 1.82 1ngaA1 ILE 343 HG12 0.10 0.05 -0.04 -0.04 1.49 1.56 1ngaA1 ILE 343 HG13 0.08 0.05 0.06 -0.04 1.21 1.36 1ngaA1 ILE 343 HG23 -0.15 -0.07 -0.08 -0.04 0.93 0.59 1ngaA1 ILE 343 HD13 0.24 -0.03 -0.01 -0.04 0.88 1.04 1ngaA1 PRO 344 HA -0.04 0.10 0.41 -0.51 4.44 4.40 1ngaA1 PRO 344 HB2 -0.01 -0.07 0.10 -0.04 2.28 2.26 1ngaA1 PRO 344 HB3 -0.02 0.04 0.08 -0.04 2.02 2.09 1ngaA1 PRO 344 HG2 -0.01 0.12 0.12 -0.04 2.03 2.22 1ngaA1 PRO 344 HG3 -0.02 0.17 0.18 -0.04 2.03 2.32 1ngaA1 PRO 344 HD2 0.00 0.01 0.24 -0.04 3.68 3.89 1ngaA1 PRO 344 HD3 -0.02 0.35 0.47 -0.04 3.65 4.41 1ngaA1 LYS 345 H -0.09 0.17 -0.14 -0.55 8.42 7.81 1ngaA1 LYS 345 HA -0.07 0.07 0.35 -0.75 4.32 3.93 1ngaA1 LYS 345 HB2 -0.01 0.03 0.06 -0.04 1.87 1.91 1ngaA1 LYS 345 HB3 -0.32 0.00 -0.03 -0.04 1.79 1.40 1ngaA1 LYS 345 HG2 0.13 0.02 -0.04 -0.04 1.46 1.53 1ngaA1 LYS 345 HG3 -0.04 -0.00 -0.13 -0.04 1.46 1.25 1ngaA1 LYS 345 HD2 -0.02 -0.05 0.10 -0.04 1.69 1.67 1ngaA1 LYS 345 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1ngaA1 LYS 345 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 1ngaA1 LYS 345 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1ngaA1 ILE 346 H -0.29 0.23 -0.43 -0.55 8.25 7.21 1ngaA1 ILE 346 HA -0.23 0.04 0.42 -0.75 4.18 3.66 1ngaA1 ILE 346 HB -0.15 0.28 0.08 -0.04 1.89 2.07 1ngaA1 ILE 346 HG12 -0.82 -0.11 -0.04 -0.04 1.49 0.47 1ngaA1 ILE 346 HG13 -0.25 0.08 -0.03 -0.04 1.21 0.98 1ngaA1 ILE 346 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1ngaA1 ILE 346 HD13 -0.30 -0.01 -0.06 -0.04 0.88 0.47 1ngaA1 GLN 347 H -0.10 0.41 -0.13 -0.55 8.47 8.10 1ngaA1 GLN 347 HA -0.11 0.03 0.43 -0.75 4.36 3.96 1ngaA1 GLN 347 HB2 -0.05 0.09 0.13 -0.04 2.15 2.27 1ngaA1 GLN 347 HB3 -0.05 -0.03 0.00 -0.04 2.02 1.90 1ngaA1 GLN 347 HG2 -0.05 -0.06 0.01 -0.04 2.40 2.26 1ngaA1 GLN 347 HG3 -0.05 0.18 -0.05 -0.04 2.39 2.43 1ngaA1 GLN 347 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.85 1ngaA1 GLN 347 HE22 -0.01 0.42 0.12 -0.04 7.69 8.18 1ngaA1 LYS 348 H -0.06 0.58 -0.10 -0.55 8.42 8.28 1ngaA1 LYS 348 HA -0.02 0.05 0.35 -0.75 4.32 3.95 1ngaA1 LYS 348 HB2 -0.03 0.04 0.07 -0.04 1.87 1.91 1ngaA1 LYS 348 HB3 -0.03 0.04 0.12 -0.04 1.79 1.88 1ngaA1 LYS 348 HG2 -0.01 -0.02 -0.25 -0.04 1.46 1.15 1ngaA1 LYS 348 HG3 -0.01 0.00 -0.01 -0.04 1.46 1.41 1ngaA1 LYS 348 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 1ngaA1 LYS 348 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 1ngaA1 LYS 348 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.93 1ngaA1 LYS 348 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1ngaA1 LEU 349 H -0.06 0.48 -0.21 -0.55 8.37 8.04 1ngaA1 LEU 349 HA 0.01 -0.02 0.31 -0.75 4.35 3.90 1ngaA1 LEU 349 HB2 -0.06 0.34 0.21 -0.04 1.64 2.09 1ngaA1 LEU 349 HB3 -0.05 0.05 -0.02 -0.04 1.64 1.58 1ngaA1 LEU 349 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 1ngaA1 LEU 349 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1ngaA1 LEU 349 HD23 0.01 0.00 -0.23 -0.04 0.89 0.63 1ngaA1 LEU 350 H -0.09 0.52 -0.25 -0.55 8.37 8.01 1ngaA1 LEU 350 HA 0.02 0.01 0.42 -0.75 4.35 4.05 1ngaA1 LEU 350 HB2 -0.27 0.20 0.12 -0.04 1.64 1.65 1ngaA1 LEU 350 HB3 -0.13 0.05 -0.12 -0.04 1.64 1.40 1ngaA1 LEU 350 HG -0.77 -0.03 -0.05 -0.04 1.64 0.74 1ngaA1 LEU 350 HD13 -0.64 -0.01 -0.09 -0.04 0.93 0.15 1ngaA1 LEU 350 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.94 1ngaA1 GLN 351 H -0.00 0.54 -0.18 -0.55 8.47 8.28 1ngaA1 GLN 351 HA 0.08 0.10 0.37 -0.75 4.36 4.16 1ngaA1 GLN 351 HB2 -0.01 0.21 0.13 -0.04 2.15 2.44 1ngaA1 GLN 351 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 1ngaA1 GLN 351 HG2 0.01 -0.14 -0.15 -0.04 2.40 2.08 1ngaA1 GLN 351 HG3 0.01 0.32 -0.10 -0.04 2.39 2.58 1ngaA1 GLN 351 HE21 -0.02 -0.06 -0.07 -0.04 6.97 6.78 1ngaA1 GLN 351 HE22 -0.01 -0.00 -0.06 -0.04 7.69 7.58 1ngaA1 ASP 352 H 0.04 0.74 -0.04 -0.55 8.40 8.59 1ngaA1 ASP 352 HA 0.02 -0.02 0.34 -0.75 4.63 4.22 1ngaA1 ASP 352 HB2 0.05 0.09 0.08 -0.04 2.71 2.89 1ngaA1 ASP 352 HB3 0.03 -0.04 -0.01 -0.04 2.70 2.63 1ngaA1 PHE 353 H 0.18 0.39 -0.39 -0.55 8.34 7.97 1ngaA1 PHE 353 HA -0.09 -0.01 0.40 -0.75 4.62 4.17 1ngaA1 PHE 353 HB2 -0.05 0.02 0.12 -0.04 3.15 3.20 1ngaA1 PHE 353 HB3 -0.04 0.17 0.13 -0.04 3.06 3.28 1ngaA1 PHE 353 HD2 -0.53 0.04 -0.09 -0.04 7.28 6.65 1ngaA1 PHE 353 HE2 -0.37 -0.02 -0.07 -0.04 7.38 6.88 1ngaA1 PHE 353 HZ -0.15 -0.04 -0.06 -0.04 7.32 7.02 1ngaA1 PHE 354 H 0.27 0.47 -0.24 -0.55 8.34 8.28 1ngaA1 PHE 354 HA -0.12 0.10 0.75 -0.75 4.62 4.58 1ngaA1 PHE 354 HB2 0.03 0.11 0.09 -0.04 3.15 3.34 1ngaA1 PHE 354 HB3 -0.00 -0.03 0.16 -0.04 3.06 3.15 1ngaA1 PHE 354 HD2 0.09 0.15 0.01 -0.04 7.28 7.48 1ngaA1 PHE 354 HE2 0.11 -0.02 -0.03 -0.04 7.38 7.40 1ngaA1 PHE 354 HZ 0.18 -0.05 -0.09 -0.04 7.32 7.31 1ngaA1 ASN 355 H -0.05 0.32 -0.80 -0.55 8.53 7.45 1ngaA1 ASN 355 HA -0.02 0.06 0.31 -0.75 4.76 4.35 1ngaA1 ASN 355 HB2 -0.02 0.05 -0.12 -0.04 2.88 2.75 1ngaA1 ASN 355 HB3 -0.03 -0.05 0.11 -0.04 2.79 2.78 1ngaA1 ASN 355 HD21 -0.15 -0.05 0.04 -0.04 7.03 6.83 1ngaA1 ASN 355 HD22 -0.07 0.07 0.08 -0.04 7.74 7.77 1ngaA1 GLY 356 H 0.04 0.52 -0.16 -0.55 8.43 8.28 1ngaA1 GLY 356 HA2 0.01 -0.08 0.19 -0.51 4.01 3.62 1ngaA1 GLY 356 HA3 0.01 0.05 0.49 -0.51 4.01 4.05 1ngaA1 LYS 357 H 0.07 0.41 -0.39 -0.55 8.42 7.95 1ngaA1 LYS 357 HA 0.01 -0.02 0.34 -0.75 4.32 3.89 1ngaA1 LYS 357 HB2 0.07 0.19 0.11 -0.04 1.87 2.20 1ngaA1 LYS 357 HB3 0.03 -0.10 0.00 -0.04 1.79 1.68 1ngaA1 LYS 357 HG2 -0.07 0.11 -0.08 -0.04 1.46 1.37 1ngaA1 LYS 357 HG3 -0.01 -0.10 0.11 -0.04 1.46 1.41 1ngaA1 LYS 357 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 1ngaA1 LYS 357 HD3 -0.09 -0.07 -0.05 -0.04 1.68 1.43 1ngaA1 LYS 357 HE2 -0.03 0.33 -0.06 -0.04 2.99 3.18 1ngaA1 LYS 357 HE3 -0.10 -0.20 -0.24 -0.04 2.99 2.41 1ngaA1 GLU 358 H -0.02 0.07 0.18 -0.55 8.60 8.29 1ngaA1 GLU 358 HA -0.03 0.06 0.56 -0.75 4.29 4.12 1ngaA1 GLU 358 HB2 -0.04 -0.02 0.01 -0.04 2.09 2.00 1ngaA1 GLU 358 HB3 -0.03 -0.00 0.09 -0.04 1.99 2.01 1ngaA1 GLU 358 HG2 -0.02 -0.02 0.06 -0.04 2.34 2.32 1ngaA1 GLU 358 HG3 -0.01 0.07 0.10 -0.04 2.34 2.46 1ngaA1 LEU 359 H -0.05 0.11 0.17 -0.55 8.37 8.05 1ngaA1 LEU 359 HA -0.12 0.17 0.74 -0.75 4.35 4.39 1ngaA1 LEU 359 HB2 -0.06 -0.03 0.09 -0.04 1.64 1.60 1ngaA1 LEU 359 HB3 -0.08 -0.01 -0.14 -0.04 1.64 1.38 1ngaA1 LEU 359 HG -0.12 -0.04 -0.09 -0.04 1.64 1.34 1ngaA1 LEU 359 HD13 -0.08 0.06 -0.26 -0.04 0.93 0.61 1ngaA1 LEU 359 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 1ngaA1 ASN 360 H -0.18 0.71 0.36 -0.55 8.53 8.88 1ngaA1 ASN 360 HA -0.20 0.08 0.81 -0.75 4.76 4.70 1ngaA1 ASN 360 HB2 -0.45 0.04 0.31 -0.04 2.88 2.74 1ngaA1 ASN 360 HB3 -1.16 -0.07 0.09 -0.04 2.79 1.62 1ngaA1 ASN 360 HD21 -0.14 0.05 0.01 -0.04 7.03 6.90 1ngaA1 ASN 360 HD22 -0.19 0.25 0.13 -0.04 7.74 7.89 1ngaA1 LYS 361 H -0.03 0.17 0.14 -0.55 8.42 8.14 1ngaA1 LYS 361 HA 0.12 0.12 0.39 -0.75 4.32 4.20 1ngaA1 LYS 361 HB2 0.03 0.00 0.15 -0.04 1.87 2.01 1ngaA1 LYS 361 HB3 -0.01 0.04 -0.29 -0.04 1.79 1.49 1ngaA1 LYS 361 HG2 0.01 0.01 -0.07 -0.04 1.46 1.38 1ngaA1 LYS 361 HG3 -0.00 0.02 -0.04 -0.04 1.46 1.40 1ngaA1 LYS 361 HD2 -0.04 -0.06 -0.35 -0.04 1.69 1.20 1ngaA1 LYS 361 HD3 -0.02 0.07 -0.12 -0.04 1.68 1.56 1ngaA1 LYS 361 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1ngaA1 LYS 361 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.90 1ngaA1 SER 362 H 0.22 0.08 0.13 -0.55 8.46 8.34 1ngaA1 SER 362 HA 0.05 0.15 0.53 -0.75 4.49 4.46 1ngaA1 SER 362 HB2 0.04 0.04 0.04 -0.04 3.95 4.03 1ngaA1 SER 362 HB3 0.06 0.03 0.10 -0.04 3.93 4.08 1ngaA1 ILE 363 H 0.16 0.02 -0.18 -0.55 8.25 7.70 1ngaA1 ILE 363 HA -0.07 0.14 0.67 -0.75 4.18 4.17 1ngaA1 ILE 363 HB -0.31 -0.03 -0.04 -0.04 1.89 1.47 1ngaA1 ILE 363 HG12 -0.49 0.06 -0.07 -0.04 1.49 0.95 1ngaA1 ILE 363 HG13 -0.44 -0.09 -0.12 -0.04 1.21 0.51 1ngaA1 ILE 363 HG23 -0.22 0.03 -0.22 -0.04 0.93 0.48 1ngaA1 ILE 363 HD13 -1.43 0.02 -0.14 -0.04 0.88 -0.71 1ngaA1 ASN 364 H 0.00 0.16 0.04 -0.55 8.53 8.18 1ngaA1 ASN 364 HA 0.02 0.20 0.31 -0.75 4.76 4.53 1ngaA1 ASN 364 HB2 0.01 -0.05 0.08 -0.04 2.88 2.87 1ngaA1 ASN 364 HB3 0.00 -0.14 -0.02 -0.04 2.79 2.59 1ngaA1 ASN 364 HD21 0.00 0.08 0.03 -0.04 7.03 7.10 1ngaA1 ASN 364 HD22 0.01 -0.04 0.03 -0.04 7.74 7.69 1ngaA1 PRO 365 HA 0.06 0.25 0.47 -0.51 4.44 4.71 1ngaA1 PRO 365 HB2 0.05 0.09 -0.33 -0.04 2.28 2.04 1ngaA1 PRO 365 HB3 0.08 0.03 -0.43 -0.04 2.02 1.66 1ngaA1 PRO 365 HG2 0.04 0.06 -0.16 -0.04 2.03 1.92 1ngaA1 PRO 365 HG3 0.05 0.18 -0.00 -0.04 2.03 2.22 1ngaA1 PRO 365 HD2 0.02 -0.00 0.08 -0.04 3.68 3.74 1ngaA1 PRO 365 HD3 0.03 0.25 0.15 -0.04 3.65 4.03 1ngaA1 ASP 366 H 0.01 0.25 -0.38 -0.55 8.40 7.73 1ngaA1 ASP 366 HA 0.01 -0.05 0.57 -0.75 4.63 4.40 1ngaA1 ASP 366 HB2 -0.05 0.03 0.03 -0.04 2.71 2.68 1ngaA1 ASP 366 HB3 -0.04 -0.13 -0.00 -0.04 2.70 2.49 1ngaA1 GLU 367 H 0.02 0.48 -0.48 -0.55 8.60 8.08 1ngaA1 GLU 367 HA 0.02 0.15 0.75 -0.75 4.29 4.46 1ngaA1 GLU 367 HB2 0.03 0.12 -0.05 -0.04 2.09 2.16 1ngaA1 GLU 367 HB3 0.05 0.01 0.03 -0.04 1.99 2.04 1ngaA1 GLU 367 HG2 0.00 0.12 -0.18 -0.04 2.34 2.24 1ngaA1 GLU 367 HG3 -0.00 -0.20 -0.32 -0.04 2.34 1.78 1ngaA1 ALA 368 H 0.02 0.19 -0.23 -0.55 8.40 7.85 1ngaA1 ALA 368 HA -0.05 0.10 0.23 -0.75 4.34 3.88 1ngaA1 ALA 368 HB3 0.04 0.05 0.04 -0.04 1.41 1.50 1ngaA1 VAL 369 H 0.03 0.11 -0.24 -0.55 8.24 7.59 1ngaA1 VAL 369 HA 0.01 0.09 0.20 -0.75 4.13 3.68 1ngaA1 VAL 369 HB 0.00 -0.01 -0.07 -0.04 2.12 2.01 1ngaA1 VAL 369 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 1ngaA1 VAL 369 HG23 0.00 0.02 -0.06 -0.04 0.95 0.87 1ngaA1 ALA 370 H 0.03 0.12 -0.40 -0.55 8.40 7.59 1ngaA1 ALA 370 HA 0.01 0.02 0.14 -0.75 4.34 3.76 1ngaA1 ALA 370 HB3 0.01 0.04 -0.15 -0.04 1.41 1.27 1ngaA1 TYR 371 H 0.14 0.54 -0.26 -0.55 8.29 8.16 1ngaA1 TYR 371 HA -0.02 0.01 0.24 -0.75 4.56 4.04 1ngaA1 TYR 371 HB2 -0.05 0.07 -0.01 -0.04 3.06 3.03 1ngaA1 TYR 371 HB3 -0.06 0.14 0.09 -0.04 2.98 3.11 1ngaA1 TYR 371 HD2 -0.05 -0.04 -0.24 -0.04 7.15 6.79 1ngaA1 TYR 371 HE2 -0.03 0.05 -0.00 -0.04 6.85 6.83 1ngaA1 GLY 372 H 0.13 0.50 -0.25 -0.55 8.43 8.26 1ngaA1 GLY 372 HA2 0.13 0.03 0.20 -0.51 4.01 3.86 1ngaA1 GLY 372 HA3 0.05 0.29 0.24 -0.51 4.01 4.07 1ngaA1 ALA 373 H 0.02 0.47 -0.30 -0.55 8.40 8.04 1ngaA1 ALA 373 HA -0.03 0.02 0.35 -0.75 4.34 3.93 1ngaA1 ALA 373 HB3 -0.02 0.02 -0.06 -0.04 1.41 1.31 1ngaA1 ALA 374 H -0.00 0.56 -0.29 -0.55 8.40 8.13 1ngaA1 ALA 374 HA -0.01 0.04 0.29 -0.75 4.34 3.91 1ngaA1 ALA 374 HB3 -0.04 0.03 -0.18 -0.04 1.41 1.18 1ngaA1 VAL 375 H -0.00 0.41 -0.29 -0.55 8.24 7.80 1ngaA1 VAL 375 HA -0.24 0.04 0.37 -0.75 4.13 3.55 1ngaA1 VAL 375 HB 0.01 0.10 0.04 -0.04 2.12 2.22 1ngaA1 VAL 375 HG13 -0.14 -0.00 -0.13 -0.04 0.97 0.66 1ngaA1 VAL 375 HG23 0.12 0.08 -0.07 -0.04 0.95 1.04 1ngaA1 GLN 376 H -0.04 0.49 -0.19 -0.55 8.47 8.19 1ngaA1 GLN 376 HA -0.06 0.02 0.31 -0.75 4.36 3.88 1ngaA1 GLN 376 HB2 -0.04 0.01 0.02 -0.04 2.15 2.10 1ngaA1 GLN 376 HB3 -0.04 0.06 0.06 -0.04 2.02 2.06 1ngaA1 GLN 376 HG2 -0.05 -0.07 -0.13 -0.04 2.40 2.11 1ngaA1 GLN 376 HG3 -0.04 0.03 -0.23 -0.04 2.39 2.11 1ngaA1 GLN 376 HE21 -0.01 0.02 -0.06 -0.04 6.97 6.89 1ngaA1 GLN 376 HE22 -0.03 0.01 -0.09 -0.04 7.69 7.54 1ngaA1 ALA 377 H -0.04 0.57 -0.31 -0.55 8.40 8.07 1ngaA1 ALA 377 HA -0.03 -0.01 0.26 -0.75 4.34 3.80 1ngaA1 ALA 377 HB3 -0.02 0.02 -0.16 -0.04 1.41 1.21 1ngaA1 ALA 378 H -0.09 0.44 -0.32 -0.55 8.40 7.88 1ngaA1 ALA 378 HA -0.03 0.01 0.36 -0.75 4.34 3.93 1ngaA1 ALA 378 HB3 -0.27 0.04 0.13 -0.04 1.41 1.27 1ngaA1 ILE 379 H -0.16 0.49 -0.09 -0.55 8.25 7.94 1ngaA1 ILE 379 HA -0.09 0.01 0.33 -0.75 4.18 3.67 1ngaA1 ILE 379 HB -0.06 -0.05 0.05 -0.04 1.89 1.79 1ngaA1 ILE 379 HG12 -0.06 0.11 0.11 -0.04 1.49 1.60 1ngaA1 ILE 379 HG13 -0.04 0.08 -0.35 -0.04 1.21 0.86 1ngaA1 ILE 379 HG23 -0.15 0.09 0.01 -0.04 0.93 0.85 1ngaA1 ILE 379 HD13 -0.02 -0.04 -0.06 -0.04 0.88 0.72 1ngaA1 LEU 380 H -0.05 0.41 -0.44 -0.55 8.37 7.74 1ngaA1 LEU 380 HA -0.02 0.03 0.51 -0.75 4.35 4.12 1ngaA1 LEU 380 HB2 -0.03 0.23 0.10 -0.04 1.64 1.90 1ngaA1 LEU 380 HB3 -0.02 -0.05 -0.08 -0.04 1.64 1.45 1ngaA1 LEU 380 HG -0.01 -0.02 0.01 -0.04 1.64 1.58 1ngaA1 LEU 380 HD13 -0.02 0.00 -0.08 -0.04 0.93 0.79 1ngaA1 LEU 380 HD23 -0.02 -0.03 -0.16 -0.04 0.89 0.64 1ngaA1 SER 381 H -0.03 0.42 -0.29 -0.55 8.46 8.01 1ngaA1 SER 381 HA -0.01 0.18 0.78 -0.75 4.49 4.68 1ngaA1 SER 381 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.97 1ngaA1 SER 381 HB3 -0.01 -0.05 -0.04 -0.04 3.93 3.79