============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 5 1.040 39.935 -7.283 33.185 -99.200 -91.000 TRP6 5 1.020 39.936 -7.457 35.544 -99.200 -91.000 PHE 37 1.000 52.956 -5.671 34.571 -99.200 -91.000 TRP 61 1.040 42.801 1.191 22.108 -99.200 -91.000 TRP6 61 1.020 44.836 2.143 22.846 -99.200 -91.000 HIS 70 0.900 32.496 22.594 39.039 -99.200 -91.000 HIS 72 0.900 27.074 23.042 41.054 -99.200 -91.000 PHE 75 1.000 19.447 18.994 39.622 -99.200 -91.000 PHE 83 1.000 16.162 25.013 26.901 -99.200 -91.000 TYR 92 0.840 16.384 37.858 36.518 -99.200 -91.000 TYR 142 0.840 21.799 23.887 42.981 -99.200 -91.000 TYR 171 0.840 29.393 24.215 53.980 -99.200 -91.000 HIS 175 0.900 25.862 27.602 43.801 -99.200 -91.000 TYR 181 0.840 20.980 35.513 55.984 -99.200 -91.000 TYR 188 0.840 24.398 32.439 52.775 -99.200 -91.000 HIS 201 0.900 36.173 18.988 60.131 -99.200 -91.000 PHE 212 1.000 29.277 31.991 41.043 -99.200 -91.000 PHE 218 1.000 28.549 34.566 49.065 -99.200 -91.000 PHE 227 1.000 38.406 29.468 49.268 -99.200 -91.000 HIS 240 0.900 31.480 26.655 41.524 -99.200 -91.000 TYR 256 0.840 42.956 30.703 52.016 -99.200 -91.000 HIS 263 0.900 32.060 27.655 35.805 -99.200 -91.000 TYR 266 0.840 34.574 36.992 31.275 -99.200 -91.000 PHE 289 1.000 32.399 29.049 25.788 -99.200 -91.000 TYR 290 0.840 25.596 23.604 23.877 -99.200 -91.000 PHE 337 1.000 35.997 25.600 26.789 -99.200 -91.000 PHE 373 1.000 40.360 -2.442 34.812 -99.200 -91.000 TRP 376 1.040 36.937 3.353 27.066 -99.200 -91.000 TRP6 376 1.020 34.994 4.615 27.550 -99.200 -91.000 TYR 386 0.840 35.308 10.852 14.910 -99.200 -91.000 PHE 390 1.000 28.675 5.005 19.379 -99.200 -91.000 HIS 394 0.900 33.321 -5.343 26.292 -99.200 -91.000 PHE 398 1.000 34.266 1.986 42.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2puzA1 ALA 17 HA 0.01 -0.08 0.30 -0.75 4.34 3.81 2puzA1 ALA 17 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 2puzA1 THR 18 H 0.02 0.06 0.25 -0.55 8.28 8.06 2puzA1 THR 18 HA 0.06 0.43 1.21 -0.75 4.39 5.34 2puzA1 THR 18 HB 0.03 0.05 0.23 -0.04 4.32 4.59 2puzA1 THR 18 HG23 0.03 0.04 0.03 -0.04 1.22 1.29 2puzA1 ALA 19 H 0.09 0.54 0.40 -0.55 8.40 8.89 2puzA1 ALA 19 HA -0.10 0.05 0.60 -0.75 4.34 4.13 2puzA1 ALA 19 HB3 -0.10 0.04 -0.06 -0.04 1.41 1.25 2puzA1 LEU 20 H -0.27 0.48 0.22 -0.55 8.37 8.24 2puzA1 LEU 20 HA 0.16 0.34 1.17 -0.75 4.35 5.27 2puzA1 LEU 20 HB2 -0.08 0.01 0.14 -0.04 1.64 1.67 2puzA1 LEU 20 HB3 -0.00 -0.07 -0.08 -0.04 1.64 1.45 2puzA1 LEU 20 HG 0.02 -0.03 -0.30 -0.04 1.64 1.29 2puzA1 LEU 20 HD13 -0.01 0.04 -0.23 -0.04 0.93 0.68 2puzA1 LEU 20 HD23 0.09 0.03 -0.10 -0.04 0.89 0.86 2puzA1 TRP 21 H 0.34 0.57 0.26 -0.55 7.97 8.59 2puzA1 TRP 21 HA 0.03 0.18 0.96 -0.75 4.62 5.03 2puzA1 TRP 21 HB2 -0.07 -0.01 0.14 -0.04 3.23 3.25 2puzA1 TRP 21 HB3 -0.05 0.02 -0.03 -0.04 3.23 3.13 2puzA1 TRP 21 HD1 0.12 0.01 -0.14 -0.04 7.22 7.17 2puzA1 TRP 21 HE1 0.15 -0.01 -0.16 -0.04 10.20 10.14 2puzA1 TRP 21 HE3 0.11 0.11 -0.30 -0.04 7.59 7.48 2puzA1 TRP 21 HZ2 0.06 -0.03 -0.19 -0.04 7.44 7.25 2puzA1 TRP 21 HZ3 0.14 0.02 -0.22 -0.04 7.13 7.03 2puzA1 TRP 21 HH2 0.07 0.25 -0.14 -0.04 7.19 7.33 2puzA1 ARG 22 H 0.02 0.67 0.26 -0.55 8.46 8.86 2puzA1 ARG 22 HA 0.06 0.22 0.99 -0.75 4.34 4.85 2puzA1 ARG 22 HB2 -0.00 0.01 -0.00 -0.04 1.90 1.86 2puzA1 ARG 22 HB3 0.01 -0.08 0.10 -0.04 1.80 1.80 2puzA1 ARG 22 HG2 0.02 0.04 -0.08 -0.04 1.67 1.61 2puzA1 ARG 22 HG3 0.01 -0.08 -0.26 -0.04 1.67 1.30 2puzA1 ARG 22 HD2 -0.03 -0.02 -0.11 -0.04 3.22 3.02 2puzA1 ARG 22 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.09 2puzA1 ASN 23 H 0.01 0.18 0.18 -0.55 8.53 8.35 2puzA1 ASN 23 HA -0.02 0.03 0.42 -0.75 4.76 4.43 2puzA1 ASN 23 HB2 -0.01 0.04 0.02 -0.04 2.88 2.89 2puzA1 ASN 23 HB3 0.00 -0.08 0.19 -0.04 2.79 2.86 2puzA1 ASN 23 HD21 -0.02 0.10 -0.06 -0.04 7.03 7.01 2puzA1 ASN 23 HD22 -0.01 -0.05 0.05 -0.04 7.74 7.69 2puzA1 ALA 24 H -0.05 0.36 0.14 -0.55 8.40 8.31 2puzA1 ALA 24 HA -0.11 0.18 0.59 -0.75 4.34 4.25 2puzA1 ALA 24 HB3 -0.03 0.05 -0.26 -0.04 1.41 1.13 2puzA1 GLN 25 H -0.37 0.64 0.18 -0.55 8.47 8.38 2puzA1 GLN 25 HA -0.47 0.16 0.94 -0.75 4.36 4.24 2puzA1 GLN 25 HB2 -2.48 -0.04 0.03 -0.04 2.15 -0.39 2puzA1 GLN 25 HB3 -1.66 -0.04 0.03 -0.04 2.02 0.32 2puzA1 GLN 25 HG2 -0.48 -0.15 -0.19 -0.04 2.40 1.54 2puzA1 GLN 25 HG3 -0.74 0.31 -0.11 -0.04 2.39 1.81 2puzA1 GLN 25 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.90 2puzA1 GLN 25 HE22 -0.18 0.13 0.03 -0.04 7.69 7.63 2puzA1 LEU 26 H -0.23 0.63 0.30 -0.55 8.37 8.52 2puzA1 LEU 26 HA 0.06 0.31 1.13 -0.75 4.35 5.09 2puzA1 LEU 26 HB2 -0.05 -0.05 0.05 -0.04 1.64 1.54 2puzA1 LEU 26 HB3 -0.03 0.07 -0.11 -0.04 1.64 1.53 2puzA1 LEU 26 HG -0.11 -0.05 -0.32 -0.04 1.64 1.12 2puzA1 LEU 26 HD13 -0.13 0.03 -0.18 -0.04 0.93 0.61 2puzA1 LEU 26 HD23 -0.13 0.04 -0.32 -0.04 0.89 0.43 2puzA1 ALA 27 H 0.23 0.75 0.22 -0.55 8.40 9.05 2puzA1 ALA 27 HA 0.23 0.02 0.63 -0.75 4.34 4.47 2puzA1 ALA 27 HB3 0.19 -0.02 0.14 -0.04 1.41 1.68 2puzA1 THR 28 H 0.06 0.59 0.02 -0.55 8.28 8.40 2puzA1 THR 28 HA 0.02 0.04 0.55 -0.75 4.39 4.24 2puzA1 THR 28 HB -0.03 0.14 0.12 -0.04 4.32 4.51 2puzA1 THR 28 HG23 -0.04 0.02 -0.01 -0.04 1.22 1.15 2puzA1 LEU 29 H 0.04 0.60 -0.11 -0.55 8.37 8.36 2puzA1 LEU 29 HA 0.02 -0.04 0.06 -0.75 4.35 3.64 2puzA1 LEU 29 HB2 0.03 0.18 -0.14 -0.04 1.64 1.67 2puzA1 LEU 29 HB3 0.02 -0.06 0.26 -0.04 1.64 1.82 2puzA1 LEU 29 HG 0.02 -0.03 0.04 -0.04 1.64 1.63 2puzA1 LEU 29 HD13 0.05 0.04 -0.12 -0.04 0.93 0.85 2puzA1 LEU 29 HD23 0.01 -0.04 0.00 -0.04 0.89 0.82 2puzA1 ASN 30 H 0.01 -0.03 -0.50 -0.55 8.53 7.46 2puzA1 ASN 30 HA -0.00 0.16 0.35 -0.75 4.76 4.52 2puzA1 ASN 30 HB2 -0.02 0.11 -0.00 -0.04 2.88 2.93 2puzA1 ASN 30 HB3 -0.00 -0.09 0.07 -0.04 2.79 2.72 2puzA1 ASN 30 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 2puzA1 ASN 30 HD22 -0.03 0.07 0.01 -0.04 7.74 7.75 2puzA1 PRO 31 HA 0.00 0.13 0.36 -0.51 4.44 4.42 2puzA1 PRO 31 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 2puzA1 PRO 31 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2puzA1 PRO 31 HG2 0.00 -0.02 0.02 -0.04 2.03 1.99 2puzA1 PRO 31 HG3 0.00 0.07 0.05 -0.04 2.03 2.11 2puzA1 PRO 31 HD2 0.00 0.02 0.21 -0.04 3.68 3.87 2puzA1 PRO 31 HD3 0.00 0.28 0.26 -0.04 3.65 4.15 2puzA1 ALA 32 H 0.00 0.04 -0.46 -0.55 8.40 7.44 2puzA1 ALA 32 HA 0.00 0.12 0.49 -0.75 4.34 4.20 2puzA1 ALA 32 HB3 0.00 -0.01 0.02 -0.04 1.41 1.39 2puzA1 MET 33 H 0.00 0.54 -0.42 -0.55 8.47 8.05 2puzA1 MET 33 HA 0.01 0.13 0.86 -0.75 4.52 4.76 2puzA1 MET 33 HB2 0.01 0.11 0.02 -0.04 2.15 2.25 2puzA1 MET 33 HB3 0.01 -0.07 0.07 -0.04 2.03 2.00 2puzA1 MET 33 HG2 0.00 0.03 -0.06 -0.04 2.63 2.56 2puzA1 MET 33 HG3 -0.00 -0.05 -0.14 -0.04 2.56 2.32 2puzA1 MET 33 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.03 2puzA1 ASP 34 H 0.01 0.06 0.13 -0.55 8.40 8.05 2puzA1 ASP 34 HA 0.01 0.17 0.47 -0.75 4.63 4.53 2puzA1 ASP 34 HB2 0.01 -0.05 0.08 -0.04 2.71 2.71 2puzA1 ASP 34 HB3 0.01 -0.05 0.10 -0.04 2.70 2.72 2puzA1 GLY 35 H 0.00 0.13 0.15 -0.55 8.43 8.17 2puzA1 GLY 35 HA2 -0.00 0.03 0.35 -0.51 4.01 3.87 2puzA1 GLY 35 HA3 0.00 -0.07 0.41 -0.51 4.01 3.84 2puzA1 ILE 36 H 0.01 0.05 0.18 -0.55 8.25 7.94 2puzA1 ILE 36 HA 0.01 0.30 0.77 -0.75 4.18 4.50 2puzA1 ILE 36 HB 0.01 0.05 0.15 -0.04 1.89 2.05 2puzA1 ILE 36 HG12 -0.01 -0.07 0.09 -0.04 1.49 1.46 2puzA1 ILE 36 HG13 0.04 -0.01 -0.12 -0.04 1.21 1.08 2puzA1 ILE 36 HG23 -0.03 -0.00 -0.04 -0.04 0.93 0.82 2puzA1 ILE 36 HD13 -0.11 0.01 -0.01 -0.04 0.88 0.72 2puzA1 GLY 37 H 0.02 0.58 -0.26 -0.55 8.43 8.23 2puzA1 GLY 37 HA2 0.03 0.12 0.27 -0.51 4.01 3.92 2puzA1 GLY 37 HA3 0.02 -0.07 0.35 -0.51 4.01 3.80 2puzA1 ALA 38 H 0.08 -0.01 -0.02 -0.55 8.40 7.91 2puzA1 ALA 38 HA 0.21 0.40 0.76 -0.75 4.34 4.95 2puzA1 ALA 38 HB3 0.26 -0.03 0.06 -0.04 1.41 1.65 2puzA1 VAL 39 H 0.04 0.67 0.38 -0.55 8.24 8.78 2puzA1 VAL 39 HA -0.00 0.12 0.89 -0.75 4.13 4.38 2puzA1 VAL 39 HB -0.06 -0.09 0.09 -0.04 2.12 2.03 2puzA1 VAL 39 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 2puzA1 VAL 39 HG23 -0.02 0.06 -0.19 -0.04 0.95 0.76 2puzA1 GLU 40 H -0.04 0.15 0.12 -0.55 8.60 8.28 2puzA1 GLU 40 HA -0.21 0.07 0.63 -0.75 4.29 4.03 2puzA1 GLU 40 HB2 -0.05 -0.00 0.08 -0.04 2.09 2.08 2puzA1 GLU 40 HB3 -0.03 0.01 0.09 -0.04 1.99 2.02 2puzA1 GLU 40 HG2 -0.03 0.01 0.00 -0.04 2.34 2.28 2puzA1 GLU 40 HG3 -0.06 0.04 -0.10 -0.04 2.34 2.17 2puzA1 ASN 41 H -0.14 0.12 0.15 -0.55 8.53 8.11 2puzA1 ASN 41 HA -0.08 0.01 0.44 -0.75 4.76 4.38 2puzA1 ASN 41 HB2 -0.03 0.06 0.11 -0.04 2.88 2.98 2puzA1 ASN 41 HB3 -0.03 -0.02 0.20 -0.04 2.79 2.90 2puzA1 ASN 41 HD21 -0.03 0.02 0.03 -0.04 7.03 7.01 2puzA1 ASN 41 HD22 -0.03 -0.00 0.06 -0.04 7.74 7.73 2puzA1 ALA 42 H -0.10 0.81 0.20 -0.55 8.40 8.77 2puzA1 ALA 42 HA 0.01 0.10 0.93 -0.75 4.34 4.62 2puzA1 ALA 42 HB3 -0.08 -0.01 -0.21 -0.04 1.41 1.08 2puzA1 VAL 43 H 0.05 0.60 0.26 -0.55 8.24 8.60 2puzA1 VAL 43 HA 0.07 0.36 0.86 -0.75 4.13 4.66 2puzA1 VAL 43 HB 0.08 -0.09 -0.12 -0.04 2.12 1.95 2puzA1 VAL 43 HG13 0.27 0.02 -0.25 -0.04 0.97 0.97 2puzA1 VAL 43 HG23 0.12 0.02 -0.25 -0.04 0.95 0.80 2puzA1 ILE 44 H 0.16 0.46 0.27 -0.55 8.25 8.59 2puzA1 ILE 44 HA -0.01 0.31 1.05 -0.75 4.18 4.78 2puzA1 ILE 44 HB -0.07 -0.06 0.07 -0.04 1.89 1.79 2puzA1 ILE 44 HG12 -0.24 0.05 -0.09 -0.04 1.49 1.17 2puzA1 ILE 44 HG13 -0.21 -0.07 -0.37 -0.04 1.21 0.52 2puzA1 ILE 44 HG23 -0.20 0.01 -0.27 -0.04 0.93 0.42 2puzA1 ILE 44 HD13 -0.91 -0.00 -0.21 -0.04 0.88 -0.28 2puzA1 ALA 45 H 0.16 0.78 0.30 -0.55 8.40 9.10 2puzA1 ALA 45 HA 0.21 0.23 1.00 -0.75 4.34 5.02 2puzA1 ALA 45 HB3 0.19 -0.02 0.06 -0.04 1.41 1.59 2puzA1 VAL 46 H 0.27 0.76 0.39 -0.55 8.24 9.11 2puzA1 VAL 46 HA 0.16 0.29 1.22 -0.75 4.13 5.04 2puzA1 VAL 46 HB 0.49 -0.00 0.07 -0.04 2.12 2.64 2puzA1 VAL 46 HG13 0.16 0.02 -0.26 -0.04 0.97 0.84 2puzA1 VAL 46 HG23 0.27 -0.01 -0.27 -0.04 0.95 0.90 2puzA1 ARG 47 H 0.09 0.70 0.24 -0.55 8.46 8.93 2puzA1 ARG 47 HA 0.06 0.29 1.02 -0.75 4.34 4.96 2puzA1 ARG 47 HB2 0.06 -0.01 -0.08 -0.04 1.90 1.83 2puzA1 ARG 47 HB3 0.05 -0.03 0.05 -0.04 1.80 1.83 2puzA1 ARG 47 HG2 0.03 -0.04 -0.06 -0.04 1.67 1.56 2puzA1 ARG 47 HG3 0.03 0.08 -0.29 -0.04 1.67 1.45 2puzA1 ARG 47 HD2 0.03 0.05 0.01 -0.04 3.22 3.28 2puzA1 ARG 47 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 2puzA1 ASN 48 H 0.04 0.78 0.29 -0.55 8.53 9.10 2puzA1 ASN 48 HA 0.02 0.07 0.39 -0.75 4.76 4.49 2puzA1 ASN 48 HB2 0.01 0.12 0.01 -0.04 2.88 2.97 2puzA1 ASN 48 HB3 0.01 -0.01 0.21 -0.04 2.79 2.95 2puzA1 ASN 48 HD21 0.01 -0.02 0.04 -0.04 7.03 7.03 2puzA1 ASN 48 HD22 0.01 0.02 0.11 -0.04 7.74 7.84 2puzA1 GLY 49 H 0.04 0.09 -0.19 -0.55 8.43 7.83 2puzA1 GLY 49 HA2 -0.01 0.03 -0.06 -0.51 4.01 3.46 2puzA1 GLY 49 HA3 -0.05 0.12 0.32 -0.51 4.01 3.89 2puzA1 ARG 50 H 0.03 0.32 -0.68 -0.55 8.46 7.57 2puzA1 ARG 50 HA -0.01 0.16 0.94 -0.75 4.34 4.68 2puzA1 ARG 50 HB2 0.02 0.11 -0.00 -0.04 1.90 1.99 2puzA1 ARG 50 HB3 0.01 0.02 -0.07 -0.04 1.80 1.72 2puzA1 ARG 50 HG2 -0.01 0.06 -0.28 -0.04 1.67 1.40 2puzA1 ARG 50 HG3 0.00 -0.05 -0.02 -0.04 1.67 1.56 2puzA1 ARG 50 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.10 2puzA1 ARG 50 HD3 -0.00 0.16 -0.19 -0.04 3.22 3.14 2puzA1 ILE 51 H 0.02 0.78 0.09 -0.55 8.25 8.59 2puzA1 ILE 51 HA 0.06 0.11 0.66 -0.75 4.18 4.26 2puzA1 ILE 51 HB 0.01 0.13 0.05 -0.04 1.89 2.04 2puzA1 ILE 51 HG12 0.05 -0.07 -0.21 -0.04 1.49 1.22 2puzA1 ILE 51 HG13 0.03 0.06 -0.42 -0.04 1.21 0.83 2puzA1 ILE 51 HG23 -0.02 -0.04 -0.52 -0.04 0.93 0.31 2puzA1 ILE 51 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 2puzA1 ALA 52 H 0.10 0.75 0.39 -0.55 8.40 9.09 2puzA1 ALA 52 HA 0.07 0.09 0.68 -0.75 4.34 4.43 2puzA1 ALA 52 HB3 0.10 -0.01 -0.03 -0.04 1.41 1.42 2puzA1 PHE 53 H 0.15 0.36 0.24 -0.55 8.34 8.54 2puzA1 PHE 53 HA 0.01 0.15 0.62 -0.75 4.62 4.65 2puzA1 PHE 53 HB2 0.01 0.10 -0.19 -0.04 3.15 3.03 2puzA1 PHE 53 HB3 0.02 -0.07 -0.04 -0.04 3.06 2.93 2puzA1 PHE 53 HD2 0.01 0.00 -0.18 -0.04 7.28 7.07 2puzA1 PHE 53 HE2 -0.00 0.06 -0.27 -0.04 7.38 7.12 2puzA1 PHE 53 HZ -0.00 -0.05 -0.30 -0.04 7.32 6.92 2puzA1 ALA 54 H -0.95 0.25 -0.01 -0.55 8.40 7.14 2puzA1 ALA 54 HA -0.33 0.26 0.80 -0.75 4.34 4.32 2puzA1 ALA 54 HB3 -0.21 0.01 -0.12 -0.04 1.41 1.05 2puzA1 GLY 55 H -0.31 0.50 0.21 -0.55 8.43 8.28 2puzA1 GLY 55 HA2 -0.16 0.02 0.28 -0.51 4.01 3.64 2puzA1 GLY 55 HA3 -0.30 0.13 0.56 -0.51 4.01 3.89 2puzA1 PRO 56 HA 0.04 0.33 0.55 -0.51 4.44 4.86 2puzA1 PRO 56 HB2 0.10 -0.13 0.13 -0.04 2.28 2.34 2puzA1 PRO 56 HB3 0.04 0.07 0.17 -0.04 2.02 2.26 2puzA1 PRO 56 HG2 0.05 0.05 0.11 -0.04 2.03 2.21 2puzA1 PRO 56 HG3 0.02 0.08 0.13 -0.04 2.03 2.22 2puzA1 PRO 56 HD2 0.14 0.13 0.18 -0.04 3.68 4.08 2puzA1 PRO 56 HD3 -0.00 0.14 0.23 -0.04 3.65 3.99 2puzA1 GLU 57 H 0.05 0.65 0.42 -0.55 8.60 9.16 2puzA1 GLU 57 HA 0.11 0.10 0.36 -0.75 4.29 4.10 2puzA1 GLU 57 HB2 0.01 -0.00 0.03 -0.04 2.09 2.09 2puzA1 GLU 57 HB3 0.02 0.00 0.04 -0.04 1.99 2.01 2puzA1 GLU 57 HG2 0.05 -0.02 -0.61 -0.04 2.34 1.72 2puzA1 GLU 57 HG3 0.01 0.31 -0.45 -0.04 2.34 2.17 2puzA1 SER 58 H 0.03 0.05 -0.31 -0.55 8.46 7.69 2puzA1 SER 58 HA -0.01 0.15 0.52 -0.75 4.49 4.40 2puzA1 SER 58 HB2 -0.00 0.03 0.05 -0.04 3.95 3.98 2puzA1 SER 58 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 2puzA1 ASP 59 H 0.06 0.20 -0.33 -0.55 8.40 7.78 2puzA1 ASP 59 HA -0.03 0.11 0.51 -0.75 4.63 4.47 2puzA1 ASP 59 HB2 0.27 0.09 0.02 -0.04 2.71 3.05 2puzA1 ASP 59 HB3 0.15 -0.01 0.05 -0.04 2.70 2.85 2puzA1 LEU 60 H -0.15 0.14 -0.69 -0.55 8.37 7.12 2puzA1 LEU 60 HA -1.27 0.03 0.28 -0.75 4.35 2.65 2puzA1 LEU 60 HB2 -0.15 -0.05 -0.05 -0.04 1.64 1.35 2puzA1 LEU 60 HB3 -0.14 0.11 -0.02 -0.04 1.64 1.55 2puzA1 LEU 60 HG -0.17 0.06 -0.52 -0.04 1.64 0.97 2puzA1 LEU 60 HD13 -0.12 -0.00 -0.20 -0.04 0.93 0.57 2puzA1 LEU 60 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.64 2puzA1 PRO 61 HA -0.14 0.06 0.45 -0.51 4.44 4.30 2puzA1 PRO 61 HB2 -0.11 -0.05 -0.01 -0.04 2.28 2.06 2puzA1 PRO 61 HB3 -0.09 0.01 0.06 -0.04 2.02 1.96 2puzA1 PRO 61 HG2 -0.13 0.05 0.03 -0.04 2.03 1.95 2puzA1 PRO 61 HG3 -0.20 0.12 0.07 -0.04 2.03 1.98 2puzA1 PRO 61 HD2 -0.47 0.04 0.09 -0.04 3.68 3.30 2puzA1 PRO 61 HD3 -1.17 0.23 0.21 -0.04 3.65 2.87 2puzA1 ASP 62 H -0.07 0.19 0.17 -0.55 8.40 8.14 2puzA1 ASP 62 HA -0.05 0.12 0.35 -0.75 4.63 4.29 2puzA1 ASP 62 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.68 2puzA1 ASP 62 HB3 -0.03 0.03 0.06 -0.04 2.70 2.72 2puzA1 ASP 63 H -0.04 0.09 -0.26 -0.55 8.40 7.64 2puzA1 ASP 63 HA -0.02 0.08 0.39 -0.75 4.63 4.33 2puzA1 ASP 63 HB2 -0.01 0.06 0.09 -0.04 2.71 2.81 2puzA1 ASP 63 HB3 -0.02 -0.02 0.07 -0.04 2.70 2.70 2puzA1 LEU 64 H -0.05 0.47 -0.71 -0.55 8.37 7.53 2puzA1 LEU 64 HA -0.00 0.23 0.81 -0.75 4.35 4.63 2puzA1 LEU 64 HB2 -0.08 0.12 -0.06 -0.04 1.64 1.58 2puzA1 LEU 64 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 2puzA1 LEU 64 HG -0.02 -0.12 -0.40 -0.04 1.64 1.07 2puzA1 LEU 64 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.77 2puzA1 LEU 64 HD23 0.03 0.04 -0.05 -0.04 0.89 0.86 2puzA1 SER 65 H -0.04 0.22 -0.05 -0.55 8.46 8.04 2puzA1 SER 65 HA -0.04 -0.00 0.23 -0.75 4.49 3.93 2puzA1 SER 65 HB2 -0.03 0.18 0.15 -0.04 3.95 4.20 2puzA1 SER 65 HB3 -0.03 -0.07 0.02 -0.04 3.93 3.81 2puzA1 THR 66 H -0.02 0.09 -0.74 -0.55 8.28 7.07 2puzA1 THR 66 HA -0.02 0.19 0.87 -0.75 4.39 4.68 2puzA1 THR 66 HB -0.02 -0.03 -0.18 -0.04 4.32 4.05 2puzA1 THR 66 HG23 -0.01 -0.01 -0.22 -0.04 1.22 0.94 2puzA1 ALA 67 H -0.03 0.33 0.12 -0.55 8.40 8.27 2puzA1 ALA 67 HA -0.01 0.08 0.42 -0.75 4.34 4.08 2puzA1 ALA 67 HB3 -0.01 0.05 -0.20 -0.04 1.41 1.20 2puzA1 ASP 68 H -0.02 0.13 0.08 -0.55 8.40 8.04 2puzA1 ASP 68 HA -0.03 0.06 0.46 -0.75 4.63 4.37 2puzA1 ASP 68 HB2 -0.02 0.14 0.19 -0.04 2.71 2.97 2puzA1 ASP 68 HB3 -0.02 -0.01 0.13 -0.04 2.70 2.76 2puzA1 GLU 69 H -0.08 0.18 0.01 -0.55 8.60 8.16 2puzA1 GLU 69 HA -0.10 0.25 1.01 -0.75 4.29 4.69 2puzA1 GLU 69 HB2 -0.22 -0.05 0.05 -0.04 2.09 1.84 2puzA1 GLU 69 HB3 -0.17 0.01 0.08 -0.04 1.99 1.87 2puzA1 GLU 69 HG2 -0.06 0.07 -0.16 -0.04 2.34 2.14 2puzA1 GLU 69 HG3 -0.06 0.03 -0.01 -0.04 2.34 2.25 2puzA1 THR 70 H -0.16 0.30 0.18 -0.55 8.28 8.05 2puzA1 THR 70 HA -0.26 0.17 0.85 -0.75 4.39 4.40 2puzA1 THR 70 HB -0.10 -0.02 0.02 -0.04 4.32 4.18 2puzA1 THR 70 HG23 -0.08 -0.01 -0.10 -0.04 1.22 0.99 2puzA1 THR 71 H -0.38 0.65 0.32 -0.55 8.28 8.31 2puzA1 THR 71 HA -0.15 0.17 1.00 -0.75 4.39 4.65 2puzA1 THR 71 HB -0.88 0.02 0.13 -0.04 4.32 3.55 2puzA1 THR 71 HG23 0.09 -0.01 -0.29 -0.04 1.22 0.97 2puzA1 ASP 72 H -0.03 0.22 0.13 -0.55 8.40 8.18 2puzA1 ASP 72 HA 0.00 0.09 0.64 -0.75 4.63 4.61 2puzA1 ASP 72 HB2 -0.01 0.03 0.08 -0.04 2.71 2.76 2puzA1 ASP 72 HB3 0.00 0.04 0.20 -0.04 2.70 2.90 2puzA1 CYS 73 H 0.06 0.78 0.25 -0.55 8.50 9.05 2puzA1 CYS 73 HA 0.13 0.13 0.54 -0.75 4.58 4.62 2puzA1 CYS 73 HB2 0.07 0.21 -0.05 -0.04 2.97 3.16 2puzA1 CYS 73 HB3 0.11 -0.06 0.08 -0.04 2.97 3.05 2puzA1 GLY 74 H 0.01 0.00 -0.37 -0.55 8.43 7.53 2puzA1 GLY 74 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.76 2puzA1 GLY 74 HA3 -0.01 0.08 0.34 -0.51 4.01 3.91 2puzA1 GLY 75 H -0.02 0.47 -0.10 -0.55 8.43 8.24 2puzA1 GLY 75 HA2 -0.07 -0.09 0.17 -0.51 4.01 3.51 2puzA1 GLY 75 HA3 -0.04 0.02 0.42 -0.51 4.01 3.91 2puzA1 ARG 76 H -0.01 0.41 -0.35 -0.55 8.46 7.95 2puzA1 ARG 76 HA 0.11 0.08 0.54 -0.75 4.34 4.31 2puzA1 ARG 76 HB2 0.02 0.10 0.14 -0.04 1.90 2.13 2puzA1 ARG 76 HB3 0.14 0.08 0.17 -0.04 1.80 2.15 2puzA1 ARG 76 HG2 0.08 -0.01 0.20 -0.04 1.67 1.90 2puzA1 ARG 76 HG3 -0.02 0.01 0.02 -0.04 1.67 1.65 2puzA1 ARG 76 HD2 -0.29 -0.08 -0.15 -0.04 3.22 2.66 2puzA1 ARG 76 HD3 -0.27 -0.07 -0.05 -0.04 3.22 2.79 2puzA1 TRP 77 H 0.44 0.22 0.29 -0.55 7.97 8.37 2puzA1 TRP 77 HA 0.09 0.19 0.85 -0.75 4.62 4.99 2puzA1 TRP 77 HB2 0.17 -0.07 0.03 -0.04 3.23 3.32 2puzA1 TRP 77 HB3 0.16 0.01 -0.13 -0.04 3.23 3.23 2puzA1 TRP 77 HD1 0.06 0.23 -0.20 -0.04 7.22 7.27 2puzA1 TRP 77 HE1 0.02 0.25 -0.17 -0.04 10.20 10.26 2puzA1 TRP 77 HE3 0.05 0.12 -0.25 -0.04 7.59 7.47 2puzA1 TRP 77 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.40 2puzA1 TRP 77 HZ3 0.01 0.08 -0.38 -0.04 7.13 6.80 2puzA1 TRP 77 HH2 -0.00 -0.06 -0.08 -0.04 7.19 7.02 2puzA1 ILE 78 H 0.30 0.59 0.38 -0.55 8.25 8.97 2puzA1 ILE 78 HA 0.27 0.34 1.13 -0.75 4.18 5.17 2puzA1 ILE 78 HB -0.03 -0.07 0.00 -0.04 1.89 1.76 2puzA1 ILE 78 HG12 0.07 0.03 -0.20 -0.04 1.49 1.36 2puzA1 ILE 78 HG13 0.03 0.02 -0.37 -0.04 1.21 0.85 2puzA1 ILE 78 HG23 -0.16 0.01 -0.25 -0.04 0.93 0.48 2puzA1 ILE 78 HD13 -0.20 -0.01 -0.23 -0.04 0.88 0.39 2puzA1 THR 79 H 0.34 0.64 0.33 -0.55 8.28 9.04 2puzA1 THR 79 HA 0.21 0.23 0.94 -0.75 4.39 5.02 2puzA1 THR 79 HB 0.21 0.09 0.14 -0.04 4.32 4.71 2puzA1 THR 79 HG23 0.23 -0.05 -0.18 -0.04 1.22 1.17 2puzA1 PRO 80 HA 0.14 0.13 0.62 -0.51 4.44 4.82 2puzA1 PRO 80 HB2 0.08 0.07 -0.13 -0.04 2.28 2.26 2puzA1 PRO 80 HB3 0.07 -0.09 -0.18 -0.04 2.02 1.78 2puzA1 PRO 80 HG2 0.09 0.00 0.03 -0.04 2.03 2.11 2puzA1 PRO 80 HG3 0.06 0.14 0.01 -0.04 2.03 2.20 2puzA1 PRO 80 HD2 0.12 0.01 0.24 -0.04 3.68 4.00 2puzA1 PRO 80 HD3 0.09 0.24 0.20 -0.04 3.65 4.13 2puzA1 ALA 81 H 0.10 0.44 0.04 -0.55 8.40 8.44 2puzA1 ALA 81 HA 0.09 0.02 0.34 -0.75 4.34 4.04 2puzA1 ALA 81 HB3 0.04 0.00 -0.06 -0.04 1.41 1.35 2puzA1 LEU 82 H 0.13 0.31 0.08 -0.55 8.37 8.34 2puzA1 LEU 82 HA 0.10 0.28 0.60 -0.75 4.35 4.58 2puzA1 LEU 82 HB2 0.11 -0.13 -0.13 -0.04 1.64 1.45 2puzA1 LEU 82 HB3 0.10 -0.01 0.05 -0.04 1.64 1.74 2puzA1 LEU 82 HG 0.37 0.05 -0.06 -0.04 1.64 1.95 2puzA1 LEU 82 HD13 0.18 -0.03 -0.06 -0.04 0.93 0.98 2puzA1 LEU 82 HD23 0.23 0.03 -0.10 -0.04 0.89 1.01 2puzA1 ILE 83 H 0.05 0.66 0.37 -0.55 8.25 8.78 2puzA1 ILE 83 HA 0.03 0.18 1.01 -0.75 4.18 4.66 2puzA1 ILE 83 HB 0.03 -0.02 -0.04 -0.04 1.89 1.83 2puzA1 ILE 83 HG12 0.05 -0.03 -0.16 -0.04 1.49 1.30 2puzA1 ILE 83 HG13 0.05 0.12 -0.40 -0.04 1.21 0.95 2puzA1 ILE 83 HG23 0.03 -0.02 -0.40 -0.04 0.93 0.50 2puzA1 ILE 83 HD13 0.04 0.01 -0.14 -0.04 0.88 0.75 2puzA1 ASP 84 H 0.02 0.63 0.25 -0.55 8.40 8.76 2puzA1 ASP 84 HA 0.03 0.12 0.89 -0.75 4.63 4.92 2puzA1 ASP 84 HB2 0.03 0.05 0.06 -0.04 2.71 2.81 2puzA1 ASP 84 HB3 0.03 0.01 0.25 -0.04 2.70 2.95 2puzA1 CYS 85 H 0.03 0.30 0.01 -0.55 8.50 8.29 2puzA1 CYS 85 HA 0.01 0.16 0.48 -0.75 4.58 4.48 2puzA1 CYS 85 HB2 0.01 0.07 -0.03 -0.04 2.97 2.98 2puzA1 CYS 85 HB3 0.02 0.11 -0.08 -0.04 2.97 2.98 2puzA1 HIS 86 H 0.08 0.01 -0.47 -0.55 8.41 7.49 2puzA1 HIS 86 HA -0.08 0.20 0.55 -0.75 4.63 4.54 2puzA1 HIS 86 HB2 -0.09 0.17 -0.38 -0.04 3.26 2.93 2puzA1 HIS 86 HB3 -0.06 -0.15 -0.06 -0.04 3.20 2.89 2puzA1 HIS 86 HD2 0.06 -0.11 -0.57 -0.04 6.97 6.31 2puzA1 HIS 86 HE1 -1.03 -0.05 -0.15 -0.04 7.75 6.47 2puzA1 THR 87 H -0.12 0.38 0.01 -0.55 8.28 8.01 2puzA1 THR 87 HA 0.24 0.02 0.69 -0.75 4.39 4.58 2puzA1 THR 87 HB 0.13 0.01 0.15 -0.04 4.32 4.56 2puzA1 THR 87 HG23 0.06 0.01 -0.20 -0.04 1.22 1.05 2puzA1 HIS 88 H 0.34 0.79 -0.01 -0.55 8.41 8.98 2puzA1 HIS 88 HA 0.09 0.10 0.77 -0.75 4.63 4.83 2puzA1 HIS 88 HB2 0.27 0.05 0.14 -0.04 3.26 3.68 2puzA1 HIS 88 HB3 0.28 0.03 0.11 -0.04 3.20 3.58 2puzA1 HIS 88 HD2 0.22 -0.01 -0.45 -0.04 6.97 6.68 2puzA1 HIS 88 HE1 -0.39 -0.04 -0.12 -0.04 7.75 7.16 2puzA1 LEU 89 H 0.16 0.04 -0.21 -0.55 8.37 7.81 2puzA1 LEU 89 HA 0.27 0.06 0.24 -0.75 4.35 4.16 2puzA1 LEU 89 HB2 0.10 -0.06 0.04 -0.04 1.64 1.67 2puzA1 LEU 89 HB3 0.06 0.02 -0.04 -0.04 1.64 1.64 2puzA1 LEU 89 HG 0.03 -0.01 -0.01 -0.04 1.64 1.61 2puzA1 LEU 89 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.74 2puzA1 LEU 89 HD23 -0.01 0.03 -0.24 -0.04 0.89 0.62 2puzA1 VAL 90 H 0.18 0.03 -0.44 -0.55 8.24 7.47 2puzA1 VAL 90 HA -0.05 0.17 0.75 -0.75 4.13 4.25 2puzA1 VAL 90 HB 0.11 0.03 0.03 -0.04 2.12 2.24 2puzA1 VAL 90 HG13 0.07 -0.01 -0.21 -0.04 0.97 0.77 2puzA1 VAL 90 HG23 0.02 0.00 -0.17 -0.04 0.95 0.75 2puzA1 PHE 91 H -0.25 0.36 0.13 -0.55 8.34 8.04 2puzA1 PHE 91 HA 0.09 -0.05 0.34 -0.75 4.62 4.25 2puzA1 PHE 91 HB2 -0.24 -0.05 0.04 -0.04 3.15 2.85 2puzA1 PHE 91 HB3 0.09 0.20 -0.05 -0.04 3.06 3.26 2puzA1 PHE 91 HD2 0.04 0.29 -0.54 -0.04 7.28 7.03 2puzA1 PHE 91 HE2 0.02 0.06 -0.17 -0.04 7.38 7.24 2puzA1 PHE 91 HZ 0.00 -0.05 -0.18 -0.04 7.32 7.04 2puzA1 GLY 92 H 0.14 0.10 0.07 -0.55 8.43 8.20 2puzA1 GLY 92 HA2 0.00 0.14 0.73 -0.51 4.01 4.37 2puzA1 GLY 92 HA3 0.05 0.09 0.04 -0.51 4.01 3.68 2puzA1 GLY 93 H 0.03 0.10 0.11 -0.55 8.43 8.12 2puzA1 GLY 93 HA2 0.05 0.00 0.32 -0.51 4.01 3.87 2puzA1 GLY 93 HA3 0.05 0.03 0.35 -0.51 4.01 3.94 2puzA1 ASN 94 H 0.04 0.23 0.23 -0.55 8.53 8.48 2puzA1 ASN 94 HA 0.09 0.20 0.52 -0.75 4.76 4.82 2puzA1 ASN 94 HB2 0.04 -0.03 0.14 -0.04 2.88 2.99 2puzA1 ASN 94 HB3 0.10 0.18 -0.16 -0.04 2.79 2.87 2puzA1 ASN 94 HD21 0.02 0.02 -0.04 -0.04 7.03 6.98 2puzA1 ASN 94 HD22 0.03 0.08 -0.14 -0.04 7.74 7.67 2puzA1 ARG 95 H -0.03 0.30 0.09 -0.55 8.46 8.27 2puzA1 ARG 95 HA -0.01 0.16 0.91 -0.75 4.34 4.64 2puzA1 ARG 95 HB2 -0.05 0.36 0.14 -0.04 1.90 2.31 2puzA1 ARG 95 HB3 -0.02 -0.12 0.14 -0.04 1.80 1.77 2puzA1 ARG 95 HG2 -0.13 -0.06 -0.53 -0.04 1.67 0.90 2puzA1 ARG 95 HG3 -0.15 -0.06 -0.55 -0.04 1.67 0.88 2puzA1 ARG 95 HD2 -0.05 0.04 -0.07 -0.04 3.22 3.10 2puzA1 ARG 95 HD3 -0.11 -0.02 -0.21 -0.04 3.22 2.85 2puzA1 ALA 96 H 0.01 0.17 -0.15 -0.55 8.40 7.88 2puzA1 ALA 96 HA 0.01 0.16 0.48 -0.75 4.34 4.24 2puzA1 ALA 96 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 2puzA1 MET 97 H 0.03 0.12 -0.14 -0.55 8.47 7.93 2puzA1 MET 97 HA 0.05 0.11 0.35 -0.75 4.52 4.27 2puzA1 MET 97 HB2 0.02 0.05 0.07 -0.04 2.15 2.25 2puzA1 MET 97 HB3 0.01 -0.05 0.06 -0.04 2.03 2.02 2puzA1 MET 97 HG2 0.01 -0.05 -0.36 -0.04 2.63 2.19 2puzA1 MET 97 HG3 0.01 0.03 -0.02 -0.04 2.56 2.54 2puzA1 MET 97 HE3 -0.02 -0.04 -0.24 -0.04 2.10 1.77 2puzA1 GLU 98 H 0.03 0.13 -0.16 -0.55 8.60 8.05 2puzA1 GLU 98 HA 0.01 0.06 0.39 -0.75 4.29 3.99 2puzA1 GLU 98 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 2puzA1 GLU 98 HB3 -0.00 -0.04 0.09 -0.04 1.99 2.00 2puzA1 GLU 98 HG2 0.04 0.10 0.05 -0.04 2.34 2.49 2puzA1 GLU 98 HG3 0.05 0.12 -0.13 -0.04 2.34 2.35 2puzA1 PHE 99 H 0.18 0.23 -0.46 -0.55 8.34 7.74 2puzA1 PHE 99 HA -0.01 0.06 0.44 -0.75 4.62 4.34 2puzA1 PHE 99 HB2 -0.01 0.07 0.15 -0.04 3.15 3.31 2puzA1 PHE 99 HB3 -0.01 0.17 0.23 -0.04 3.06 3.42 2puzA1 PHE 99 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.19 2puzA1 PHE 99 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 2puzA1 PHE 99 HZ -0.00 0.01 -0.02 -0.04 7.32 7.26 2puzA1 GLU 100 H 0.19 0.54 -0.03 -0.55 8.60 8.75 2puzA1 GLU 100 HA -0.03 0.04 0.40 -0.75 4.29 3.94 2puzA1 GLU 100 HB2 0.13 0.01 0.12 -0.04 2.09 2.30 2puzA1 GLU 100 HB3 0.05 0.08 0.12 -0.04 1.99 2.20 2puzA1 GLU 100 HG2 0.01 -0.01 -0.13 -0.04 2.34 2.16 2puzA1 GLU 100 HG3 0.04 -0.01 0.03 -0.04 2.34 2.37 2puzA1 MET 101 H 0.00 0.50 -0.13 -0.55 8.47 8.30 2puzA1 MET 101 HA -0.03 0.04 0.39 -0.75 4.52 4.16 2puzA1 MET 101 HB2 -0.02 0.01 0.14 -0.04 2.15 2.24 2puzA1 MET 101 HB3 -0.03 -0.08 -0.07 -0.04 2.03 1.81 2puzA1 MET 101 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.55 2puzA1 MET 101 HG3 -0.00 0.17 -0.02 -0.04 2.56 2.67 2puzA1 MET 101 HE3 -0.03 0.03 -0.19 -0.04 2.10 1.87 2puzA1 ARG 102 H -0.08 0.69 -0.10 -0.55 8.46 8.42 2puzA1 ARG 102 HA -0.06 0.06 0.44 -0.75 4.34 4.03 2puzA1 ARG 102 HB2 -0.17 0.13 0.18 -0.04 1.90 2.00 2puzA1 ARG 102 HB3 -0.10 -0.02 0.01 -0.04 1.80 1.66 2puzA1 ARG 102 HG2 -0.02 -0.09 0.02 -0.04 1.67 1.54 2puzA1 ARG 102 HG3 -0.03 0.22 0.07 -0.04 1.67 1.88 2puzA1 ARG 102 HD2 -0.04 0.07 0.00 -0.04 3.22 3.21 2puzA1 ARG 102 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 2puzA1 LEU 103 H -0.23 0.45 -0.11 -0.55 8.37 7.93 2puzA1 LEU 103 HA -0.14 0.04 0.44 -0.75 4.35 3.93 2puzA1 LEU 103 HB2 -0.20 0.12 0.12 -0.04 1.64 1.63 2puzA1 LEU 103 HB3 -0.14 -0.05 0.07 -0.04 1.64 1.48 2puzA1 LEU 103 HG -0.54 0.06 0.10 -0.04 1.64 1.23 2puzA1 LEU 103 HD13 -0.49 -0.02 -0.01 -0.04 0.93 0.36 2puzA1 LEU 103 HD23 -0.20 -0.01 0.03 -0.04 0.89 0.67 2puzA1 ASN 104 H -0.08 0.30 -0.52 -0.55 8.53 7.68 2puzA1 ASN 104 HA -0.04 0.10 0.66 -0.75 4.76 4.73 2puzA1 ASN 104 HB2 -0.04 0.07 0.13 -0.04 2.88 3.00 2puzA1 ASN 104 HB3 -0.03 -0.08 0.12 -0.04 2.79 2.76 2puzA1 ASN 104 HD21 -0.01 -0.07 -0.05 -0.04 7.03 6.86 2puzA1 ASN 104 HD22 -0.02 -0.04 -0.11 -0.04 7.74 7.53 2puzA1 GLY 105 H -0.06 0.55 -0.36 -0.55 8.43 8.01 2puzA1 GLY 105 HA2 -0.04 0.03 0.28 -0.51 4.01 3.78 2puzA1 GLY 105 HA3 -0.03 0.07 0.62 -0.51 4.01 4.16 2puzA1 ALA 106 H -0.04 0.49 0.05 -0.55 8.40 8.35 2puzA1 ALA 106 HA -0.02 0.01 0.48 -0.75 4.34 4.05 2puzA1 ALA 106 HB3 -0.03 -0.03 -0.14 -0.04 1.41 1.17 2puzA1 THR 107 H -0.01 0.06 0.17 -0.55 8.28 7.95 2puzA1 THR 107 HA 0.02 0.28 0.62 -0.75 4.39 4.55 2puzA1 THR 107 HB 0.03 -0.07 0.18 -0.04 4.32 4.42 2puzA1 THR 107 HG23 0.00 0.07 0.07 -0.04 1.22 1.31 2puzA1 TYR 108 H 0.14 0.23 0.17 -0.55 8.29 8.27 2puzA1 TYR 108 HA -0.02 0.12 0.36 -0.75 4.56 4.26 2puzA1 TYR 108 HB2 -0.03 0.09 0.14 -0.04 3.06 3.23 2puzA1 TYR 108 HB3 -0.02 -0.02 0.13 -0.04 2.98 3.02 2puzA1 TYR 108 HD2 -0.02 0.02 -0.04 -0.04 7.15 7.06 2puzA1 TYR 108 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.75 2puzA1 GLU 109 H 0.05 0.10 -0.14 -0.55 8.60 8.07 2puzA1 GLU 109 HA -0.15 0.10 0.40 -0.75 4.29 3.89 2puzA1 GLU 109 HB2 0.03 -0.01 0.10 -0.04 2.09 2.17 2puzA1 GLU 109 HB3 -0.02 0.04 -0.01 -0.04 1.99 1.96 2puzA1 GLU 109 HG2 -0.03 0.00 0.05 -0.04 2.34 2.33 2puzA1 GLU 109 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 2puzA1 GLU 110 H -0.04 0.07 -0.29 -0.55 8.60 7.78 2puzA1 GLU 110 HA -0.05 0.10 0.43 -0.75 4.29 4.02 2puzA1 GLU 110 HB2 -0.03 0.04 0.09 -0.04 2.09 2.15 2puzA1 GLU 110 HB3 -0.03 0.07 -0.00 -0.04 1.99 1.98 2puzA1 GLU 110 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 2puzA1 GLU 110 HG3 -0.02 -0.11 0.04 -0.04 2.34 2.22 2puzA1 ILE 111 H -0.10 0.53 -0.22 -0.55 8.25 7.91 2puzA1 ILE 111 HA -0.06 0.06 0.40 -0.75 4.18 3.82 2puzA1 ILE 111 HB -0.13 0.10 0.08 -0.04 1.89 1.90 2puzA1 ILE 111 HG12 -0.03 -0.06 -0.06 -0.04 1.49 1.30 2puzA1 ILE 111 HG13 -0.04 0.08 -0.19 -0.04 1.21 1.02 2puzA1 ILE 111 HG23 -0.06 -0.03 -0.13 -0.04 0.93 0.67 2puzA1 ILE 111 HD13 0.00 -0.00 -0.16 -0.04 0.88 0.68 2puzA1 ALA 112 H -0.27 0.46 -0.25 -0.55 8.40 7.79 2puzA1 ALA 112 HA -0.18 0.12 0.36 -0.75 4.34 3.88 2puzA1 ALA 112 HB3 -0.31 0.03 0.08 -0.04 1.41 1.16 2puzA1 LYS 113 H -0.10 0.42 -0.15 -0.55 8.42 8.04 2puzA1 LYS 113 HA -0.05 0.05 0.44 -0.75 4.32 4.00 2puzA1 LYS 113 HB2 -0.05 0.05 0.13 -0.04 1.87 1.96 2puzA1 LYS 113 HB3 -0.04 -0.01 0.05 -0.04 1.79 1.75 2puzA1 LYS 113 HG2 -0.04 -0.02 0.05 -0.04 1.46 1.41 2puzA1 LYS 113 HG3 -0.06 0.07 0.07 -0.04 1.46 1.50 2puzA1 LYS 113 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.58 2puzA1 LYS 113 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.57 2puzA1 LYS 113 HE2 -0.02 0.03 0.00 -0.04 2.99 2.95 2puzA1 LYS 113 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.94 2puzA1 ALA 114 H -0.06 0.25 -0.60 -0.55 8.40 7.44 2puzA1 ALA 114 HA -0.03 0.10 0.56 -0.75 4.34 4.22 2puzA1 ALA 114 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 2puzA1 GLY 115 H -0.06 0.44 -0.49 -0.55 8.43 7.77 2puzA1 GLY 115 HA2 -0.04 0.03 0.28 -0.51 4.01 3.77 2puzA1 GLY 115 HA3 -0.03 0.09 0.69 -0.51 4.01 4.26 2puzA1 GLY 116 H -0.07 0.60 0.04 -0.55 8.43 8.46 2puzA1 GLY 116 HA2 -0.03 0.04 0.40 -0.51 4.01 3.91 2puzA1 GLY 116 HA3 -0.05 -0.04 0.21 -0.51 4.01 3.62 2puzA1 GLY 117 H -0.02 0.09 0.10 -0.55 8.43 8.06 2puzA1 GLY 117 HA2 0.04 0.06 0.34 -0.51 4.01 3.94 2puzA1 GLY 117 HA3 -0.00 0.21 0.78 -0.51 4.01 4.49 2puzA1 ILE 118 H 0.02 0.21 0.13 -0.55 8.25 8.07 2puzA1 ILE 118 HA -0.03 0.07 0.34 -0.75 4.18 3.81 2puzA1 ILE 118 HB -0.01 0.03 0.10 -0.04 1.89 1.97 2puzA1 ILE 118 HG12 0.06 -0.01 -0.10 -0.04 1.49 1.39 2puzA1 ILE 118 HG13 0.09 -0.02 0.07 -0.04 1.21 1.30 2puzA1 ILE 118 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 2puzA1 ILE 118 HD13 -0.15 0.03 -0.06 -0.04 0.88 0.66 2puzA1 VAL 119 H -0.00 0.10 -0.46 -0.55 8.24 7.33 2puzA1 VAL 119 HA 0.01 0.01 0.29 -0.75 4.13 3.69 2puzA1 VAL 119 HB -0.00 -0.04 0.04 -0.04 2.12 2.07 2puzA1 VAL 119 HG13 -0.02 0.03 -0.17 -0.04 0.97 0.77 2puzA1 VAL 119 HG23 0.00 0.00 -0.02 -0.04 0.95 0.89 2puzA1 SER 120 H -0.03 0.59 -0.44 -0.55 8.46 8.04 2puzA1 SER 120 HA -0.02 0.08 0.43 -0.75 4.49 4.24 2puzA1 SER 120 HB2 -0.03 0.25 0.16 -0.04 3.95 4.30 2puzA1 SER 120 HB3 -0.05 -0.07 0.04 -0.04 3.93 3.82 2puzA1 SER 121 H -0.08 0.22 -0.16 -0.55 8.46 7.90 2puzA1 SER 121 HA -0.10 0.19 0.46 -0.75 4.49 4.28 2puzA1 SER 121 HB2 -0.30 0.06 0.11 -0.04 3.95 3.78 2puzA1 SER 121 HB3 -0.69 0.02 0.01 -0.04 3.93 3.23 2puzA1 VAL 122 H 0.01 0.37 -0.12 -0.55 8.24 7.95 2puzA1 VAL 122 HA 0.13 0.36 0.50 -0.75 4.13 4.37 2puzA1 VAL 122 HB 0.05 0.00 0.07 -0.04 2.12 2.20 2puzA1 VAL 122 HG13 0.08 -0.01 -0.25 -0.04 0.97 0.75 2puzA1 VAL 122 HG23 0.14 -0.01 -0.16 -0.04 0.95 0.87 2puzA1 ARG 123 H 0.02 0.65 -0.10 -0.55 8.46 8.48 2puzA1 ARG 123 HA 0.03 -0.01 0.40 -0.75 4.34 4.01 2puzA1 ARG 123 HB2 0.01 0.14 0.19 -0.04 1.90 2.20 2puzA1 ARG 123 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.71 2puzA1 ARG 123 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 2puzA1 ARG 123 HG3 0.02 -0.03 0.08 -0.04 1.67 1.69 2puzA1 ARG 123 HD2 -0.00 0.07 -0.08 -0.04 3.22 3.17 2puzA1 ARG 123 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.18 2puzA1 ASP 124 H 0.01 0.51 -0.23 -0.55 8.40 8.15 2puzA1 ASP 124 HA 0.02 0.03 0.43 -0.75 4.63 4.35 2puzA1 ASP 124 HB2 0.02 0.20 0.03 -0.04 2.71 2.91 2puzA1 ASP 124 HB3 0.03 -0.19 -0.28 -0.04 2.70 2.22 2puzA1 THR 125 H 0.05 0.59 -0.16 -0.55 8.28 8.21 2puzA1 THR 125 HA 0.07 -0.02 0.51 -0.75 4.39 4.20 2puzA1 THR 125 HB 0.14 0.30 0.19 -0.04 4.32 4.91 2puzA1 THR 125 HG23 0.15 -0.05 -0.12 -0.04 1.22 1.16 2puzA1 ARG 126 H 0.06 0.52 -0.14 -0.55 8.46 8.35 2puzA1 ARG 126 HA 0.06 -0.03 0.47 -0.75 4.34 4.08 2puzA1 ARG 126 HB2 0.05 0.12 0.17 -0.04 1.90 2.20 2puzA1 ARG 126 HB3 0.05 -0.09 0.00 -0.04 1.80 1.73 2puzA1 ARG 126 HG2 0.08 -0.19 0.08 -0.04 1.67 1.59 2puzA1 ARG 126 HG3 0.08 0.28 0.16 -0.04 1.67 2.15 2puzA1 ARG 126 HD2 0.06 -0.01 -0.07 -0.04 3.22 3.15 2puzA1 ARG 126 HD3 0.06 -0.07 -0.01 -0.04 3.22 3.16 2puzA1 ALA 127 H 0.04 0.36 -0.22 -0.55 8.40 8.02 2puzA1 ALA 127 HA 0.03 0.03 0.43 -0.75 4.34 4.07 2puzA1 ALA 127 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 2puzA1 LEU 128 H 0.03 0.28 -0.35 -0.55 8.37 7.78 2puzA1 LEU 128 HA 0.01 0.03 0.70 -0.75 4.35 4.34 2puzA1 LEU 128 HB2 0.02 0.07 0.05 -0.04 1.64 1.74 2puzA1 LEU 128 HB3 0.01 -0.10 -0.05 -0.04 1.64 1.45 2puzA1 LEU 128 HG 0.02 0.38 0.10 -0.04 1.64 2.09 2puzA1 LEU 128 HD13 0.00 -0.04 -0.03 -0.04 0.93 0.82 2puzA1 LEU 128 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2puzA1 SER 129 H 0.01 0.05 0.16 -0.55 8.46 8.13 2puzA1 SER 129 HA 0.02 0.19 0.43 -0.75 4.49 4.37 2puzA1 SER 129 HB2 0.01 -0.03 0.16 -0.04 3.95 4.05 2puzA1 SER 129 HB3 0.01 0.13 0.15 -0.04 3.93 4.17 2puzA1 ASP 130 H 0.01 0.17 0.16 -0.55 8.40 8.20 2puzA1 ASP 130 HA 0.01 0.15 0.36 -0.75 4.63 4.39 2puzA1 ASP 130 HB2 0.01 -0.07 0.15 -0.04 2.71 2.76 2puzA1 ASP 130 HB3 0.01 0.08 -0.04 -0.04 2.70 2.71 2puzA1 GLU 131 H 0.00 0.08 -0.11 -0.55 8.60 8.03 2puzA1 GLU 131 HA -0.01 0.13 0.35 -0.75 4.29 4.02 2puzA1 GLU 131 HB2 -0.00 -0.07 0.02 -0.04 2.09 2.00 2puzA1 GLU 131 HB3 -0.01 0.08 -0.03 -0.04 1.99 1.99 2puzA1 GLU 131 HG2 -0.00 0.07 0.03 -0.04 2.34 2.40 2puzA1 GLU 131 HG3 0.00 -0.08 0.07 -0.04 2.34 2.29 2puzA1 VAL 132 H -0.00 0.06 -0.27 -0.55 8.24 7.48 2puzA1 VAL 132 HA -0.01 0.08 0.45 -0.75 4.13 3.89 2puzA1 VAL 132 HB -0.00 0.05 0.04 -0.04 2.12 2.17 2puzA1 VAL 132 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.91 2puzA1 VAL 132 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 2puzA1 LEU 133 H -0.01 0.50 -0.32 -0.55 8.37 8.00 2puzA1 LEU 133 HA -0.04 0.05 0.41 -0.75 4.35 4.01 2puzA1 LEU 133 HB2 0.00 0.13 0.07 -0.04 1.64 1.80 2puzA1 LEU 133 HB3 -0.00 -0.06 -0.10 -0.04 1.64 1.44 2puzA1 LEU 133 HG 0.01 0.05 -0.19 -0.04 1.64 1.48 2puzA1 LEU 133 HD13 0.04 0.03 -0.13 -0.04 0.93 0.83 2puzA1 LEU 133 HD23 0.01 -0.03 -0.18 -0.04 0.89 0.66 2puzA1 VAL 134 H -0.02 0.46 -0.15 -0.55 8.24 7.99 2puzA1 VAL 134 HA -0.03 0.04 0.36 -0.75 4.13 3.75 2puzA1 VAL 134 HB -0.02 0.11 0.20 -0.04 2.12 2.37 2puzA1 VAL 134 HG13 -0.02 -0.00 -0.18 -0.04 0.97 0.73 2puzA1 VAL 134 HG23 -0.01 0.05 0.01 -0.04 0.95 0.96 2puzA1 ALA 135 H -0.03 0.52 -0.12 -0.55 8.40 8.23 2puzA1 ALA 135 HA -0.03 0.03 0.38 -0.75 4.34 3.96 2puzA1 ALA 135 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 2puzA1 GLN 136 H -0.06 0.50 -0.18 -0.55 8.47 8.19 2puzA1 GLN 136 HA -0.08 0.01 0.51 -0.75 4.36 4.05 2puzA1 GLN 136 HB2 -0.10 0.09 0.19 -0.04 2.15 2.29 2puzA1 GLN 136 HB3 -0.18 0.05 0.10 -0.04 2.02 1.95 2puzA1 GLN 136 HG2 -0.06 -0.04 0.08 -0.04 2.40 2.34 2puzA1 GLN 136 HG3 -0.05 0.02 0.07 -0.04 2.39 2.39 2puzA1 GLN 136 HE21 -0.01 -0.09 0.05 -0.04 6.97 6.88 2puzA1 GLN 136 HE22 -0.02 0.02 0.02 -0.04 7.69 7.67 2puzA1 ALA 137 H -0.09 0.37 -0.41 -0.55 8.40 7.72 2puzA1 ALA 137 HA -0.17 0.12 0.71 -0.75 4.34 4.25 2puzA1 ALA 137 HB3 -0.08 -0.00 0.03 -0.04 1.41 1.32 2puzA1 LEU 138 H -0.06 0.42 -0.06 -0.55 8.37 8.12 2puzA1 LEU 138 HA -0.04 -0.02 0.32 -0.75 4.35 3.85 2puzA1 LEU 138 HB2 -0.04 0.18 0.15 -0.04 1.64 1.90 2puzA1 LEU 138 HB3 -0.04 -0.06 -0.03 -0.04 1.64 1.48 2puzA1 LEU 138 HG -0.04 0.20 0.02 -0.04 1.64 1.78 2puzA1 LEU 138 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 2puzA1 LEU 138 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.77 2puzA1 PRO 139 HA -0.03 0.04 0.42 -0.51 4.44 4.36 2puzA1 PRO 139 HB2 -0.03 0.05 -0.03 -0.04 2.28 2.23 2puzA1 PRO 139 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.98 2puzA1 PRO 139 HG2 -0.04 0.04 0.03 -0.04 2.03 2.02 2puzA1 PRO 139 HG3 -0.03 -0.00 0.01 -0.04 2.03 1.97 2puzA1 PRO 139 HD2 -0.07 0.25 -0.42 -0.04 3.68 3.41 2puzA1 PRO 139 HD3 -0.05 0.28 0.06 -0.04 3.65 3.90 2puzA1 ARG 140 H -0.05 0.37 -0.25 -0.55 8.46 7.98 2puzA1 ARG 140 HA 0.00 0.01 0.48 -0.75 4.34 4.07 2puzA1 ARG 140 HB2 -0.04 0.20 0.16 -0.04 1.90 2.19 2puzA1 ARG 140 HB3 0.03 -0.10 -0.00 -0.04 1.80 1.69 2puzA1 ARG 140 HG2 0.03 -0.09 -0.04 -0.04 1.67 1.53 2puzA1 ARG 140 HG3 -0.06 0.09 0.05 -0.04 1.67 1.71 2puzA1 ARG 140 HD2 0.14 -0.10 -0.08 -0.04 3.22 3.14 2puzA1 ARG 140 HD3 0.13 -0.07 -0.08 -0.04 3.22 3.16 2puzA1 LEU 141 H -0.03 0.65 -0.05 -0.55 8.37 8.39 2puzA1 LEU 141 HA -0.02 -0.04 0.35 -0.75 4.35 3.89 2puzA1 LEU 141 HB2 -0.03 -0.02 -0.03 -0.04 1.64 1.51 2puzA1 LEU 141 HB3 -0.04 0.12 0.08 -0.04 1.64 1.75 2puzA1 LEU 141 HG -0.06 0.01 -0.34 -0.04 1.64 1.21 2puzA1 LEU 141 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.67 2puzA1 LEU 141 HD23 -0.05 0.01 -0.15 -0.04 0.89 0.66 2puzA1 ASP 142 H -0.03 0.82 -0.09 -0.55 8.40 8.55 2puzA1 ASP 142 HA -0.04 0.01 0.34 -0.75 4.63 4.18 2puzA1 ASP 142 HB2 -0.03 0.06 0.10 -0.04 2.71 2.81 2puzA1 ASP 142 HB3 -0.03 -0.05 -0.03 -0.04 2.70 2.55 2puzA1 THR 143 H -0.02 0.46 -0.33 -0.55 8.28 7.84 2puzA1 THR 143 HA -0.02 0.01 0.44 -0.75 4.39 4.07 2puzA1 THR 143 HB 0.00 0.11 0.21 -0.04 4.32 4.59 2puzA1 THR 143 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.14 2puzA1 LEU 144 H -0.01 0.47 -0.13 -0.55 8.37 8.16 2puzA1 LEU 144 HA 0.01 -0.06 0.48 -0.75 4.35 4.03 2puzA1 LEU 144 HB2 -0.01 0.22 0.15 -0.04 1.64 1.96 2puzA1 LEU 144 HB3 0.00 -0.10 -0.05 -0.04 1.64 1.45 2puzA1 LEU 144 HG 0.02 0.14 0.04 -0.04 1.64 1.80 2puzA1 LEU 144 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 2puzA1 LEU 144 HD23 0.03 -0.05 -0.15 -0.04 0.89 0.68 2puzA1 LEU 145 H -0.04 0.63 -0.07 -0.55 8.37 8.35 2puzA1 LEU 145 HA -0.06 0.22 0.39 -0.75 4.35 4.14 2puzA1 LEU 145 HB2 -0.06 0.04 0.07 -0.04 1.64 1.65 2puzA1 LEU 145 HB3 -0.09 -0.03 0.00 -0.04 1.64 1.48 2puzA1 LEU 145 HG -0.07 0.16 -0.09 -0.04 1.64 1.60 2puzA1 LEU 145 HD13 -0.10 -0.02 -0.18 -0.04 0.93 0.59 2puzA1 LEU 145 HD23 -0.14 0.01 -0.10 -0.04 0.89 0.62 2puzA1 SER 146 H -0.03 0.51 -0.39 -0.55 8.46 8.00 2puzA1 SER 146 HA -0.06 0.02 0.41 -0.75 4.49 4.10 2puzA1 SER 146 HB2 -0.04 -0.08 0.12 -0.04 3.95 3.91 2puzA1 SER 146 HB3 -0.03 0.11 0.14 -0.04 3.93 4.11 2puzA1 GLU 147 H -0.00 0.47 -0.60 -0.55 8.60 7.93 2puzA1 GLU 147 HA 0.08 0.13 0.83 -0.75 4.29 4.59 2puzA1 GLU 147 HB2 0.07 0.15 0.19 -0.04 2.09 2.45 2puzA1 GLU 147 HB3 0.17 -0.14 0.24 -0.04 1.99 2.22 2puzA1 GLU 147 HG2 0.06 0.03 0.00 -0.04 2.34 2.40 2puzA1 GLU 147 HG3 0.03 0.33 0.07 -0.04 2.34 2.73 2puzA1 GLY 148 H -0.07 0.54 -0.28 -0.55 8.43 8.08 2puzA1 GLY 148 HA2 -0.17 0.02 0.26 -0.51 4.01 3.60 2puzA1 GLY 148 HA3 -0.16 0.06 0.54 -0.51 4.01 3.94 2puzA1 VAL 149 H 0.01 0.23 -0.23 -0.55 8.24 7.70 2puzA1 VAL 149 HA 0.04 0.10 0.46 -0.75 4.13 3.98 2puzA1 VAL 149 HB -0.01 0.02 -0.31 -0.04 2.12 1.78 2puzA1 VAL 149 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.64 2puzA1 VAL 149 HG23 0.05 -0.03 -0.11 -0.04 0.95 0.83 2puzA1 SER 150 H 0.01 0.47 0.27 -0.55 8.46 8.67 2puzA1 SER 150 HA -0.17 0.26 0.90 -0.75 4.49 4.72 2puzA1 SER 150 HB2 0.02 -0.01 0.10 -0.04 3.95 4.02 2puzA1 SER 150 HB3 -0.00 0.04 -0.18 -0.04 3.93 3.75 2puzA1 THR 151 H 0.01 0.21 0.21 -0.55 8.28 8.17 2puzA1 THR 151 HA 0.01 0.40 1.02 -0.75 4.39 5.07 2puzA1 THR 151 HB 0.04 -0.08 0.07 -0.04 4.32 4.31 2puzA1 THR 151 HG23 0.03 0.01 -0.22 -0.04 1.22 1.00 2puzA1 ILE 152 H -0.01 0.71 0.26 -0.55 8.25 8.66 2puzA1 ILE 152 HA 0.01 0.18 1.04 -0.75 4.18 4.66 2puzA1 ILE 152 HB -0.02 0.03 -0.08 -0.04 1.89 1.78 2puzA1 ILE 152 HG12 -0.00 -0.04 -0.23 -0.04 1.49 1.18 2puzA1 ILE 152 HG13 -0.03 -0.05 -0.64 -0.04 1.21 0.44 2puzA1 ILE 152 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 2puzA1 ILE 152 HD13 -0.02 0.00 -0.18 -0.04 0.88 0.63 2puzA1 GLU 153 H -0.00 0.48 0.25 -0.55 8.60 8.78 2puzA1 GLU 153 HA -0.02 0.32 0.86 -0.75 4.29 4.70 2puzA1 GLU 153 HB2 -0.02 0.03 -0.06 -0.04 2.09 2.01 2puzA1 GLU 153 HB3 -0.04 -0.21 -0.25 -0.04 1.99 1.45 2puzA1 GLU 153 HG2 -0.06 0.12 -0.20 -0.04 2.34 2.17 2puzA1 GLU 153 HG3 -0.05 0.07 -0.20 -0.04 2.34 2.12 2puzA1 ILE 154 H -0.03 0.73 0.34 -0.55 8.25 8.74 2puzA1 ILE 154 HA -0.04 0.07 0.87 -0.75 4.18 4.33 2puzA1 ILE 154 HB -0.01 0.03 0.02 -0.04 1.89 1.90 2puzA1 ILE 154 HG12 0.01 -0.07 -0.23 -0.04 1.49 1.15 2puzA1 ILE 154 HG13 -0.01 0.03 -0.57 -0.04 1.21 0.63 2puzA1 ILE 154 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 2puzA1 ILE 154 HD13 -0.00 0.02 -0.15 -0.04 0.88 0.70 2puzA1 LYS 155 H -0.14 0.34 0.29 -0.55 8.42 8.35 2puzA1 LYS 155 HA -0.12 0.15 0.93 -0.75 4.32 4.53 2puzA1 LYS 155 HB2 -0.47 0.03 0.11 -0.04 1.87 1.50 2puzA1 LYS 155 HB3 -0.29 -0.09 0.06 -0.04 1.79 1.43 2puzA1 LYS 155 HG2 -0.27 -0.03 -0.15 -0.04 1.46 0.96 2puzA1 LYS 155 HG3 -0.35 0.07 -0.08 -0.04 1.46 1.05 2puzA1 LYS 155 HD2 -1.33 0.01 -0.21 -0.04 1.69 0.13 2puzA1 LYS 155 HD3 -0.37 -0.07 -0.14 -0.04 1.68 1.06 2puzA1 LYS 155 HE2 -0.87 -0.11 -0.16 -0.04 2.99 1.81 2puzA1 LYS 155 HE3 -1.55 -0.06 -0.20 -0.04 2.99 1.14 2puzA1 SER 156 H -0.12 0.22 0.23 -0.55 8.46 8.25 2puzA1 SER 156 HA 0.00 0.22 0.67 -0.75 4.49 4.62 2puzA1 SER 156 HB2 -0.01 -0.13 0.26 -0.04 3.95 4.02 2puzA1 SER 156 HB3 0.02 0.19 0.10 -0.04 3.93 4.19 2puzA1 GLY 157 H -0.06 -0.01 0.07 -0.55 8.43 7.88 2puzA1 GLY 157 HA2 -0.05 0.13 0.28 -0.51 4.01 3.86 2puzA1 GLY 157 HA3 -0.24 0.31 0.83 -0.51 4.01 4.41 2puzA1 TYR 158 H 0.09 0.12 -0.11 -0.55 8.29 7.83 2puzA1 TYR 158 HA 0.11 0.21 0.77 -0.75 4.56 4.91 2puzA1 TYR 158 HB2 0.13 0.07 -0.03 -0.04 3.06 3.20 2puzA1 TYR 158 HB3 0.10 0.04 0.02 -0.04 2.98 3.11 2puzA1 TYR 158 HD2 0.14 0.13 -0.00 -0.04 7.15 7.38 2puzA1 TYR 158 HE2 0.07 0.06 -0.03 -0.04 6.85 6.91 2puzA1 GLY 159 H 0.12 -0.14 -0.12 -0.55 8.43 7.75 2puzA1 GLY 159 HA2 0.12 0.35 0.82 -0.51 4.01 4.80 2puzA1 GLY 159 HA3 0.11 -0.08 0.13 -0.51 4.01 3.66 2puzA1 LEU 160 H 0.11 -0.03 0.05 -0.55 8.37 7.96 2puzA1 LEU 160 HA 0.26 0.06 0.32 -0.75 4.35 4.24 2puzA1 LEU 160 HB2 0.11 0.21 -0.02 -0.04 1.64 1.90 2puzA1 LEU 160 HB3 0.08 -0.01 0.15 -0.04 1.64 1.82 2puzA1 LEU 160 HG 0.12 -0.08 -0.69 -0.04 1.64 0.94 2puzA1 LEU 160 HD13 0.01 -0.00 -0.34 -0.04 0.93 0.55 2puzA1 LEU 160 HD23 0.11 0.06 -0.02 -0.04 0.89 1.01 2puzA1 ASP 161 H 0.11 0.15 -0.30 -0.55 8.40 7.82 2puzA1 ASP 161 HA 0.11 0.16 0.46 -0.75 4.63 4.61 2puzA1 ASP 161 HB2 0.09 -0.01 0.10 -0.04 2.71 2.86 2puzA1 ASP 161 HB3 0.13 0.18 -0.01 -0.04 2.70 2.96 2puzA1 ILE 162 H 0.05 0.27 0.12 -0.55 8.25 8.14 2puzA1 ILE 162 HA 0.08 0.05 0.39 -0.75 4.18 3.95 2puzA1 ILE 162 HB 0.04 -0.01 0.15 -0.04 1.89 2.03 2puzA1 ILE 162 HG12 0.02 0.07 0.13 -0.04 1.49 1.67 2puzA1 ILE 162 HG13 0.01 -0.08 0.19 -0.04 1.21 1.30 2puzA1 ILE 162 HG23 0.03 0.03 -0.09 -0.04 0.93 0.86 2puzA1 ILE 162 HD13 0.00 0.07 0.01 -0.04 0.88 0.92 2puzA1 GLU 163 H 0.05 0.13 -0.09 -0.55 8.60 8.15 2puzA1 GLU 163 HA 0.05 0.12 0.36 -0.75 4.29 4.06 2puzA1 GLU 163 HB2 0.05 -0.02 0.06 -0.04 2.09 2.14 2puzA1 GLU 163 HB3 0.04 0.09 -0.00 -0.04 1.99 2.08 2puzA1 GLU 163 HG2 0.04 -0.06 0.06 -0.04 2.34 2.34 2puzA1 GLU 163 HG3 0.03 0.08 0.02 -0.04 2.34 2.43 2puzA1 THR 164 H 0.07 0.09 -0.23 -0.55 8.28 7.66 2puzA1 THR 164 HA 0.06 0.20 0.50 -0.75 4.39 4.40 2puzA1 THR 164 HB 0.09 -0.17 0.04 -0.04 4.32 4.23 2puzA1 THR 164 HG23 0.09 0.06 -0.12 -0.04 1.22 1.21 2puzA1 GLU 165 H 0.08 0.48 -0.11 -0.55 8.60 8.50 2puzA1 GLU 165 HA 0.06 -0.12 0.45 -0.75 4.29 3.94 2puzA1 GLU 165 HB2 0.12 0.23 0.15 -0.04 2.09 2.55 2puzA1 GLU 165 HB3 0.11 -0.01 -0.01 -0.04 1.99 2.04 2puzA1 GLU 165 HG2 0.07 -0.02 0.07 -0.04 2.34 2.42 2puzA1 GLU 165 HG3 0.00 0.06 -0.05 -0.04 2.34 2.30 2puzA1 LEU 166 H 0.09 0.59 -0.09 -0.55 8.37 8.41 2puzA1 LEU 166 HA 0.08 0.04 0.43 -0.75 4.35 4.15 2puzA1 LEU 166 HB2 0.05 0.08 0.11 -0.04 1.64 1.84 2puzA1 LEU 166 HB3 0.04 0.03 -0.02 -0.04 1.64 1.64 2puzA1 LEU 166 HG 0.07 0.05 0.05 -0.04 1.64 1.77 2puzA1 LEU 166 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 2puzA1 LEU 166 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 2puzA1 LYS 167 H 0.06 0.41 -0.24 -0.55 8.42 8.09 2puzA1 LYS 167 HA 0.03 0.01 0.40 -0.75 4.32 4.01 2puzA1 LYS 167 HB2 0.04 0.06 0.15 -0.04 1.87 2.08 2puzA1 LYS 167 HB3 0.05 0.11 0.18 -0.04 1.79 2.09 2puzA1 LYS 167 HG2 0.04 0.01 -0.22 -0.04 1.46 1.25 2puzA1 LYS 167 HG3 0.03 -0.11 0.05 -0.04 1.46 1.39 2puzA1 LYS 167 HD2 0.03 -0.09 -0.10 -0.04 1.69 1.48 2puzA1 LYS 167 HD3 0.03 -0.06 -0.00 -0.04 1.68 1.61 2puzA1 LYS 167 HE2 0.05 -0.16 0.03 -0.04 2.99 2.87 2puzA1 LYS 167 HE3 0.05 0.02 -0.04 -0.04 2.99 2.98 2puzA1 MET 168 H 0.06 0.42 -0.30 -0.55 8.47 8.11 2puzA1 MET 168 HA 0.06 0.05 0.34 -0.75 4.52 4.20 2puzA1 MET 168 HB2 0.06 0.07 0.18 -0.04 2.15 2.42 2puzA1 MET 168 HB3 0.07 0.07 -0.01 -0.04 2.03 2.11 2puzA1 MET 168 HG2 0.12 0.05 -0.08 -0.04 2.63 2.68 2puzA1 MET 168 HG3 0.10 0.24 0.01 -0.04 2.56 2.87 2puzA1 MET 168 HE3 0.24 0.09 -0.10 -0.04 2.10 2.29 2puzA1 LEU 169 H 0.06 0.33 -0.20 -0.55 8.37 8.01 2puzA1 LEU 169 HA 0.03 0.04 0.41 -0.75 4.35 4.08 2puzA1 LEU 169 HB2 0.05 0.08 0.13 -0.04 1.64 1.86 2puzA1 LEU 169 HB3 0.04 0.21 0.05 -0.04 1.64 1.90 2puzA1 LEU 169 HG 0.10 0.11 0.07 -0.04 1.64 1.88 2puzA1 LEU 169 HD13 0.16 -0.02 -0.18 -0.04 0.93 0.85 2puzA1 LEU 169 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 2puzA1 ARG 170 H 0.03 0.51 -0.14 -0.55 8.46 8.31 2puzA1 ARG 170 HA 0.01 0.08 0.42 -0.75 4.34 4.10 2puzA1 ARG 170 HB2 0.02 0.07 0.13 -0.04 1.90 2.08 2puzA1 ARG 170 HB3 0.01 -0.05 0.03 -0.04 1.80 1.75 2puzA1 ARG 170 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 2puzA1 ARG 170 HG3 0.02 0.27 0.02 -0.04 1.67 1.94 2puzA1 ARG 170 HD2 0.02 -0.07 -0.02 -0.04 3.22 3.11 2puzA1 ARG 170 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2puzA1 VAL 171 H 0.02 0.55 -0.19 -0.55 8.24 8.07 2puzA1 VAL 171 HA 0.01 -0.02 0.36 -0.75 4.13 3.73 2puzA1 VAL 171 HB 0.02 0.16 0.10 -0.04 2.12 2.36 2puzA1 VAL 171 HG13 -0.00 -0.02 -0.26 -0.04 0.97 0.64 2puzA1 VAL 171 HG23 0.02 0.08 0.03 -0.04 0.95 1.03 2puzA1 ALA 172 H 0.02 0.46 -0.27 -0.55 8.40 8.06 2puzA1 ALA 172 HA 0.00 -0.02 0.29 -0.75 4.34 3.85 2puzA1 ALA 172 HB3 0.01 0.04 0.02 -0.04 1.41 1.43 2puzA1 ARG 173 H 0.01 0.53 -0.15 -0.55 8.46 8.29 2puzA1 ARG 173 HA 0.00 0.05 0.41 -0.75 4.34 4.05 2puzA1 ARG 173 HB2 0.01 0.06 0.18 -0.04 1.90 2.11 2puzA1 ARG 173 HB3 0.00 -0.03 0.01 -0.04 1.80 1.74 2puzA1 ARG 173 HG2 0.01 0.14 0.08 -0.04 1.67 1.85 2puzA1 ARG 173 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 2puzA1 ARG 173 HD2 0.00 -0.02 0.05 -0.04 3.22 3.22 2puzA1 ARG 173 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 2puzA1 ARG 174 H 0.00 0.59 -0.17 -0.55 8.46 8.32 2puzA1 ARG 174 HA -0.00 0.02 0.38 -0.75 4.34 3.99 2puzA1 ARG 174 HB2 -0.00 0.03 0.09 -0.04 1.90 1.98 2puzA1 ARG 174 HB3 -0.00 0.10 0.10 -0.04 1.80 1.96 2puzA1 ARG 174 HG2 -0.01 -0.01 -0.13 -0.04 1.67 1.49 2puzA1 ARG 174 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 2puzA1 ARG 174 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.10 2puzA1 ARG 174 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.09 2puzA1 LEU 175 H -0.01 0.47 -0.30 -0.55 8.37 7.98 2puzA1 LEU 175 HA -0.02 -0.02 0.35 -0.75 4.35 3.90 2puzA1 LEU 175 HB2 -0.02 0.24 0.08 -0.04 1.64 1.89 2puzA1 LEU 175 HB3 -0.03 -0.06 -0.08 -0.04 1.64 1.43 2puzA1 LEU 175 HG -0.02 0.16 -0.00 -0.04 1.64 1.74 2puzA1 LEU 175 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2puzA1 LEU 175 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.76 2puzA1 GLU 176 H -0.01 0.40 -0.36 -0.55 8.60 8.08 2puzA1 GLU 176 HA -0.04 0.06 0.43 -0.75 4.29 3.99 2puzA1 GLU 176 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.12 2puzA1 GLU 176 HB3 0.00 0.15 0.12 -0.04 1.99 2.22 2puzA1 GLU 176 HG2 0.02 -0.01 0.19 -0.04 2.34 2.50 2puzA1 GLU 176 HG3 -0.00 0.23 0.24 -0.04 2.34 2.77 2puzA1 THR 177 H -0.01 0.41 -0.45 -0.55 8.28 7.69 2puzA1 THR 177 HA 0.00 0.14 0.71 -0.75 4.39 4.49 2puzA1 THR 177 HB -0.00 -0.08 0.14 -0.04 4.32 4.33 2puzA1 THR 177 HG23 0.00 0.02 0.00 -0.04 1.22 1.20 2puzA1 LEU 178 H -0.02 0.37 -0.27 -0.55 8.37 7.89 2puzA1 LEU 178 HA -0.02 0.15 0.87 -0.75 4.35 4.60 2puzA1 LEU 178 HB2 -0.03 0.07 0.04 -0.04 1.64 1.68 2puzA1 LEU 178 HB3 -0.02 -0.08 0.09 -0.04 1.64 1.58 2puzA1 LEU 178 HG -0.02 0.20 -0.09 -0.04 1.64 1.68 2puzA1 LEU 178 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.74 2puzA1 LEU 178 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.73 2puzA1 ARG 179 H -0.04 0.34 -0.07 -0.55 8.46 8.14 2puzA1 ARG 179 HA -0.06 0.14 0.67 -0.75 4.34 4.34 2puzA1 ARG 179 HB2 -0.09 0.01 -0.14 -0.04 1.90 1.63 2puzA1 ARG 179 HB3 -0.11 0.02 -0.10 -0.04 1.80 1.57 2puzA1 ARG 179 HG2 -0.05 -0.03 -0.68 -0.04 1.67 0.88 2puzA1 ARG 179 HG3 -0.06 -0.09 -0.18 -0.04 1.67 1.31 2puzA1 ARG 179 HD2 -0.06 -0.03 -0.04 -0.04 3.22 3.04 2puzA1 ARG 179 HD3 -0.05 0.13 0.08 -0.04 3.22 3.35 2puzA1 PRO 180 HA -0.07 0.12 0.49 -0.51 4.44 4.47 2puzA1 PRO 180 HB2 -0.17 -0.04 0.21 -0.04 2.28 2.24 2puzA1 PRO 180 HB3 0.09 0.05 0.08 -0.04 2.02 2.20 2puzA1 PRO 180 HG2 -0.04 -0.01 0.06 -0.04 2.03 1.99 2puzA1 PRO 180 HG3 -0.01 0.06 0.01 -0.04 2.03 2.05 2puzA1 PRO 180 HD2 -0.12 0.07 0.09 -0.04 3.68 3.68 2puzA1 PRO 180 HD3 -0.06 0.14 0.16 -0.04 3.65 3.85 2puzA1 VAL 181 H -0.30 0.55 0.27 -0.55 8.24 8.21 2puzA1 VAL 181 HA -1.01 0.15 0.66 -0.75 4.13 3.18 2puzA1 VAL 181 HB -0.28 0.03 -0.37 -0.04 2.12 1.46 2puzA1 VAL 181 HG13 -0.13 0.01 -0.29 -0.04 0.97 0.52 2puzA1 VAL 181 HG23 -0.15 -0.02 -0.35 -0.04 0.95 0.39 2puzA1 ARG 182 H -0.15 0.79 0.35 -0.55 8.46 8.90 2puzA1 ARG 182 HA 0.12 0.15 0.85 -0.75 4.34 4.70 2puzA1 ARG 182 HB2 0.36 -0.00 0.06 -0.04 1.90 2.28 2puzA1 ARG 182 HB3 0.15 -0.04 0.24 -0.04 1.80 2.10 2puzA1 ARG 182 HG2 0.06 -0.03 -0.33 -0.04 1.67 1.33 2puzA1 ARG 182 HG3 0.09 0.05 -0.01 -0.04 1.67 1.76 2puzA1 ARG 182 HD2 0.08 -0.07 -0.08 -0.04 3.22 3.10 2puzA1 ARG 182 HD3 0.05 0.03 -0.10 -0.04 3.22 3.16 2puzA1 ILE 183 H 0.02 0.26 0.17 -0.55 8.25 8.15 2puzA1 ILE 183 HA -0.00 0.32 1.13 -0.75 4.18 4.86 2puzA1 ILE 183 HB -0.01 0.02 0.06 -0.04 1.89 1.92 2puzA1 ILE 183 HG12 -0.03 0.00 -0.15 -0.04 1.49 1.27 2puzA1 ILE 183 HG13 -0.04 -0.05 -0.54 -0.04 1.21 0.54 2puzA1 ILE 183 HG23 -0.01 0.01 -0.28 -0.04 0.93 0.60 2puzA1 ILE 183 HD13 -0.03 -0.01 -0.19 -0.04 0.88 0.60 2puzA1 VAL 184 H -0.00 0.48 0.29 -0.55 8.24 8.46 2puzA1 VAL 184 HA 0.00 0.19 0.89 -0.75 4.13 4.45 2puzA1 VAL 184 HB -0.01 0.06 0.01 -0.04 2.12 2.15 2puzA1 VAL 184 HG13 0.01 0.02 -0.19 -0.04 0.97 0.77 2puzA1 VAL 184 HG23 -0.01 -0.02 -0.12 -0.04 0.95 0.77 2puzA1 THR 185 H -0.00 0.18 0.19 -0.55 8.28 8.10 2puzA1 THR 185 HA -0.02 0.33 1.07 -0.75 4.39 5.02 2puzA1 THR 185 HB 0.01 -0.05 0.11 -0.04 4.32 4.35 2puzA1 THR 185 HG23 0.01 0.03 -0.09 -0.04 1.22 1.13 2puzA1 SER 186 H -0.03 0.50 0.28 -0.55 8.46 8.66 2puzA1 SER 186 HA 0.01 0.26 0.83 -0.75 4.49 4.83 2puzA1 SER 186 HB2 -0.11 -0.07 -0.10 -0.04 3.95 3.63 2puzA1 SER 186 HB3 -0.05 -0.06 -0.29 -0.04 3.93 3.49 2puzA1 TYR 187 H 0.13 0.86 0.31 -0.55 8.29 9.04 2puzA1 TYR 187 HA -0.03 -0.01 0.56 -0.75 4.56 4.33 2puzA1 TYR 187 HB2 -0.02 0.11 0.11 -0.04 3.06 3.22 2puzA1 TYR 187 HB3 -0.03 0.09 0.31 -0.04 2.98 3.31 2puzA1 TYR 187 HD2 -0.02 0.07 -0.02 -0.04 7.15 7.14 2puzA1 TYR 187 HE2 -0.04 0.04 -0.06 -0.04 6.85 6.74 2puzA1 LEU 188 H -0.27 0.08 0.09 -0.55 8.37 7.73 2puzA1 LEU 188 HA -0.21 0.28 0.76 -0.75 4.35 4.43 2puzA1 LEU 188 HB2 -0.20 0.07 -0.27 -0.04 1.64 1.19 2puzA1 LEU 188 HB3 -0.26 0.07 -0.32 -0.04 1.64 1.08 2puzA1 LEU 188 HG -0.42 -0.07 -0.05 -0.04 1.64 1.06 2puzA1 LEU 188 HD13 -0.15 -0.03 -0.42 -0.04 0.93 0.29 2puzA1 LEU 188 HD23 -0.57 0.06 -0.11 -0.04 0.89 0.23 2puzA1 ALA 189 H -1.05 0.27 -0.22 -0.55 8.40 6.86 2puzA1 ALA 189 HA -0.15 -0.06 0.44 -0.75 4.34 3.81 2puzA1 ALA 189 HB3 -0.40 0.03 -0.02 -0.04 1.41 0.99 2puzA1 ALA 190 H -0.21 0.18 -0.38 -0.55 8.40 7.45 2puzA1 ALA 190 HA -0.13 0.12 0.49 -0.75 4.34 4.06 2puzA1 ALA 190 HB3 -0.34 0.04 0.12 -0.04 1.41 1.19 2puzA1 HIS 191 H 0.26 0.43 -0.46 -0.55 8.41 8.10 2puzA1 HIS 191 HA 0.13 0.04 0.66 -0.75 4.63 4.70 2puzA1 HIS 191 HB2 -0.06 0.22 0.07 -0.04 3.26 3.45 2puzA1 HIS 191 HB3 0.02 0.02 0.09 -0.04 3.20 3.28 2puzA1 HIS 191 HD2 -0.22 -0.07 0.06 -0.04 6.97 6.70 2puzA1 HIS 191 HE1 -0.39 -0.02 -0.08 -0.04 7.75 7.22 2puzA1 ALA 192 H 0.27 0.35 0.21 -0.55 8.40 8.68 2puzA1 ALA 192 HA -0.08 0.04 0.35 -0.75 4.34 3.90 2puzA1 ALA 192 HB3 -0.07 0.05 -0.01 -0.04 1.41 1.34 2puzA1 THR 193 H -0.24 0.18 0.12 -0.55 8.28 7.78 2puzA1 THR 193 HA -0.81 0.20 0.85 -0.75 4.39 3.88 2puzA1 THR 193 HB -0.13 0.06 -0.21 -0.04 4.32 4.01 2puzA1 THR 193 HG23 -0.24 -0.03 -0.11 -0.04 1.22 0.80 2puzA1 PRO 194 HA -0.01 0.13 0.49 -0.51 4.44 4.54 2puzA1 PRO 194 HB2 0.09 -0.05 0.08 -0.04 2.28 2.35 2puzA1 PRO 194 HB3 0.06 0.13 0.08 -0.04 2.02 2.25 2puzA1 PRO 194 HG2 0.30 -0.15 -0.04 -0.04 2.03 2.11 2puzA1 PRO 194 HG3 0.24 0.27 0.11 -0.04 2.03 2.61 2puzA1 PRO 194 HD2 -0.47 0.03 0.22 -0.04 3.68 3.42 2puzA1 PRO 194 HD3 -0.36 0.22 0.21 -0.04 3.65 3.68 2puzA1 ALA 195 H 0.02 0.18 0.12 -0.55 8.40 8.18 2puzA1 ALA 195 HA 0.00 0.08 0.35 -0.75 4.34 4.01 2puzA1 ALA 195 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 2puzA1 ASP 196 H 0.04 0.08 -0.20 -0.55 8.40 7.78 2puzA1 ASP 196 HA -0.05 0.18 0.51 -0.75 4.63 4.52 2puzA1 ASP 196 HB2 -0.16 0.04 0.10 -0.04 2.71 2.65 2puzA1 ASP 196 HB3 -0.04 0.02 0.06 -0.04 2.70 2.71 2puzA1 TYR 197 H 0.11 0.45 -0.53 -0.55 8.29 7.77 2puzA1 TYR 197 HA 0.04 0.25 0.87 -0.75 4.56 4.97 2puzA1 TYR 197 HB2 -0.03 0.03 0.01 -0.04 3.06 3.02 2puzA1 TYR 197 HB3 0.04 -0.11 0.06 -0.04 2.98 2.93 2puzA1 TYR 197 HD2 0.14 -0.02 -0.06 -0.04 7.15 7.18 2puzA1 TYR 197 HE2 0.12 -0.02 -0.15 -0.04 6.85 6.75 2puzA1 LYS 198 H 0.01 0.37 -0.16 -0.55 8.42 8.09 2puzA1 LYS 198 HA -0.02 -0.06 0.41 -0.75 4.32 3.90 2puzA1 LYS 198 HB2 -0.01 0.11 0.13 -0.04 1.87 2.06 2puzA1 LYS 198 HB3 -0.02 -0.02 -0.00 -0.04 1.79 1.70 2puzA1 LYS 198 HG2 -0.01 0.12 -0.03 -0.04 1.46 1.49 2puzA1 LYS 198 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.40 2puzA1 LYS 198 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.58 2puzA1 LYS 198 HD3 -0.07 -0.09 -0.06 -0.04 1.68 1.42 2puzA1 LYS 198 HE2 -0.04 0.10 -0.22 -0.04 2.99 2.79 2puzA1 LYS 198 HE3 -0.03 -0.06 -0.04 -0.04 2.99 2.82 2puzA1 GLY 199 H -0.03 0.10 0.20 -0.55 8.43 8.16 2puzA1 GLY 199 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.85 2puzA1 GLY 199 HA3 -0.00 0.20 0.61 -0.51 4.01 4.30 2puzA1 ARG 200 H 0.07 0.60 -0.31 -0.55 8.46 8.27 2puzA1 ARG 200 HA 0.09 0.17 0.92 -0.75 4.34 4.77 2puzA1 ARG 200 HB2 0.24 0.11 0.07 -0.04 1.90 2.28 2puzA1 ARG 200 HB3 0.23 -0.19 0.18 -0.04 1.80 1.97 2puzA1 ARG 200 HG2 0.05 -0.01 -0.06 -0.04 1.67 1.60 2puzA1 ARG 200 HG3 0.03 0.08 -0.51 -0.04 1.67 1.23 2puzA1 ARG 200 HD2 -0.04 0.04 -0.06 -0.04 3.22 3.12 2puzA1 ARG 200 HD3 -0.08 0.10 -0.03 -0.04 3.22 3.16 2puzA1 ASN 201 H 0.07 0.20 -0.09 -0.55 8.53 8.16 2puzA1 ASN 201 HA 0.27 0.09 0.38 -0.75 4.76 4.74 2puzA1 ASN 201 HB2 0.09 -0.00 0.10 -0.04 2.88 3.03 2puzA1 ASN 201 HB3 0.30 -0.02 -0.02 -0.04 2.79 3.01 2puzA1 ASN 201 HD21 -0.40 0.36 0.03 -0.04 7.03 6.98 2puzA1 ASN 201 HD22 -0.08 -0.17 0.08 -0.04 7.74 7.54 2puzA1 ALA 202 H 0.12 0.13 -0.21 -0.55 8.40 7.89 2puzA1 ALA 202 HA 0.09 0.07 0.41 -0.75 4.34 4.16 2puzA1 ALA 202 HB3 0.07 0.03 0.06 -0.04 1.41 1.52 2puzA1 ASP 203 H 0.16 0.14 -0.11 -0.55 8.40 8.04 2puzA1 ASP 203 HA 0.11 0.07 0.40 -0.75 4.63 4.46 2puzA1 ASP 203 HB2 0.33 0.09 0.12 -0.04 2.71 3.20 2puzA1 ASP 203 HB3 0.39 0.03 0.01 -0.04 2.70 3.09 2puzA1 TYR 204 H 0.24 0.50 -0.28 -0.55 8.29 8.20 2puzA1 TYR 204 HA -0.88 0.05 0.44 -0.75 4.56 3.41 2puzA1 TYR 204 HB2 -0.14 0.06 0.09 -0.04 3.06 3.03 2puzA1 TYR 204 HB3 0.07 0.11 0.15 -0.04 2.98 3.27 2puzA1 TYR 204 HD2 -0.31 0.00 -0.03 -0.04 7.15 6.77 2puzA1 TYR 204 HE2 -0.02 0.16 0.02 -0.04 6.85 6.97 2puzA1 ILE 205 H 0.06 0.58 -0.06 -0.55 8.25 8.28 2puzA1 ILE 205 HA -0.30 -0.11 0.49 -0.75 4.18 3.50 2puzA1 ILE 205 HB -0.02 0.16 0.19 -0.04 1.89 2.18 2puzA1 ILE 205 HG12 -0.29 -0.07 0.01 -0.04 1.49 1.09 2puzA1 ILE 205 HG13 0.06 0.11 0.09 -0.04 1.21 1.44 2puzA1 ILE 205 HG23 -0.10 -0.00 -0.11 -0.04 0.93 0.68 2puzA1 ILE 205 HD13 -0.05 -0.00 -0.05 -0.04 0.88 0.74 2puzA1 THR 206 H -0.03 0.53 -0.10 -0.55 8.28 8.13 2puzA1 THR 206 HA -0.04 0.04 0.41 -0.75 4.39 4.05 2puzA1 THR 206 HB 0.03 0.02 0.15 -0.04 4.32 4.47 2puzA1 THR 206 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 2puzA1 ASP 207 H -0.10 0.56 -0.13 -0.55 8.40 8.18 2puzA1 ASP 207 HA -0.02 0.17 0.75 -0.75 4.63 4.79 2puzA1 ASP 207 HB2 -0.05 0.00 0.11 -0.04 2.71 2.74 2puzA1 ASP 207 HB3 0.08 -0.06 0.04 -0.04 2.70 2.72 2puzA1 VAL 208 H -0.37 0.60 0.08 -0.55 8.24 8.00 2puzA1 VAL 208 HA -0.11 0.18 1.06 -0.75 4.13 4.50 2puzA1 VAL 208 HB -0.96 0.10 0.11 -0.04 2.12 1.33 2puzA1 VAL 208 HG13 -0.08 -0.05 -0.36 -0.04 0.97 0.44 2puzA1 VAL 208 HG23 -0.12 0.02 -0.07 -0.04 0.95 0.75 2puzA1 VAL 209 H -0.53 0.35 0.17 -0.55 8.24 7.69 2puzA1 VAL 209 HA -0.02 -0.05 0.35 -0.75 4.13 3.66 2puzA1 VAL 209 HB -0.22 0.07 0.22 -0.04 2.12 2.15 2puzA1 VAL 209 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.75 2puzA1 VAL 209 HG23 -0.51 -0.02 -0.18 -0.04 0.95 0.20 2puzA1 LEU 210 H -0.11 0.69 0.07 -0.55 8.37 8.47 2puzA1 LEU 210 HA -0.04 0.05 0.44 -0.75 4.35 4.04 2puzA1 LEU 210 HB2 -0.05 0.17 0.11 -0.04 1.64 1.83 2puzA1 LEU 210 HB3 -0.04 -0.00 -0.01 -0.04 1.64 1.54 2puzA1 LEU 210 HG -0.07 -0.01 -0.02 -0.04 1.64 1.50 2puzA1 LEU 210 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.76 2puzA1 LEU 210 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 2puzA1 PRO 211 HA -0.04 0.09 0.46 -0.51 4.44 4.44 2puzA1 PRO 211 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.23 2puzA1 PRO 211 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 2puzA1 PRO 211 HG2 -0.03 0.16 0.02 -0.04 2.03 2.14 2puzA1 PRO 211 HG3 -0.03 0.03 0.03 -0.04 2.03 2.02 2puzA1 PRO 211 HD2 -0.08 -0.08 -0.75 -0.04 3.68 2.73 2puzA1 PRO 211 HD3 -0.06 0.20 -0.12 -0.04 3.65 3.63 2puzA1 GLY 212 H -0.02 0.47 -0.42 -0.55 8.43 7.91 2puzA1 GLY 212 HA2 -0.01 -0.03 0.41 -0.51 4.01 3.87 2puzA1 GLY 212 HA3 0.11 0.06 0.31 -0.51 4.01 3.98 2puzA1 LEU 213 H -0.15 0.53 -0.19 -0.55 8.37 8.01 2puzA1 LEU 213 HA -0.98 -0.04 0.43 -0.75 4.35 2.99 2puzA1 LEU 213 HB2 -0.22 -0.02 0.12 -0.04 1.64 1.48 2puzA1 LEU 213 HB3 -0.15 0.14 0.16 -0.04 1.64 1.75 2puzA1 LEU 213 HG -0.17 0.06 -0.22 -0.04 1.64 1.27 2puzA1 LEU 213 HD13 -0.28 -0.02 0.01 -0.04 0.93 0.60 2puzA1 LEU 213 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 2puzA1 GLU 214 H -0.11 0.45 -0.18 -0.55 8.60 8.22 2puzA1 GLU 214 HA -0.03 0.07 0.38 -0.75 4.29 3.96 2puzA1 GLU 214 HB2 -0.04 0.02 0.12 -0.04 2.09 2.15 2puzA1 GLU 214 HB3 -0.04 0.15 0.21 -0.04 1.99 2.27 2puzA1 GLU 214 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.22 2puzA1 GLU 214 HG3 -0.01 -0.02 -0.24 -0.04 2.34 2.02 2puzA1 LYS 215 H -0.07 0.48 -0.13 -0.55 8.42 8.15 2puzA1 LYS 215 HA -0.03 0.05 0.43 -0.75 4.32 4.02 2puzA1 LYS 215 HB2 -0.02 0.05 0.11 -0.04 1.87 1.96 2puzA1 LYS 215 HB3 -0.03 0.02 0.09 -0.04 1.79 1.83 2puzA1 LYS 215 HG2 -0.01 -0.01 -0.10 -0.04 1.46 1.30 2puzA1 LYS 215 HG3 -0.01 0.02 0.05 -0.04 1.46 1.47 2puzA1 LYS 215 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 2puzA1 LYS 215 HD3 0.00 -0.07 -0.04 -0.04 1.68 1.53 2puzA1 LYS 215 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2puzA1 LYS 215 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 2puzA1 ALA 216 H -0.15 0.57 -0.17 -0.55 8.40 8.11 2puzA1 ALA 216 HA -0.04 -0.01 0.38 -0.75 4.34 3.92 2puzA1 ALA 216 HB3 -0.21 0.01 0.07 -0.04 1.41 1.24 2puzA1 HIS 217 H -0.02 0.65 -0.12 -0.55 8.41 8.38 2puzA1 HIS 217 HA -0.07 0.01 0.49 -0.75 4.63 4.31 2puzA1 HIS 217 HB2 -0.11 -0.01 0.11 -0.04 3.26 3.22 2puzA1 HIS 217 HB3 -0.08 0.08 0.18 -0.04 3.20 3.33 2puzA1 HIS 217 HD2 -0.04 -0.06 -0.02 -0.04 6.97 6.80 2puzA1 HIS 217 HE1 -0.03 0.04 0.04 -0.04 7.75 7.77 2puzA1 ALA 218 H -0.02 0.49 -0.11 -0.55 8.40 8.22 2puzA1 ALA 218 HA -0.16 0.04 0.42 -0.75 4.34 3.89 2puzA1 ALA 218 HB3 -0.04 0.00 0.12 -0.04 1.41 1.45 2puzA1 GLU 219 H -0.06 0.30 -0.45 -0.55 8.60 7.85 2puzA1 GLU 219 HA -0.05 0.14 0.74 -0.75 4.29 4.37 2puzA1 GLU 219 HB2 -0.03 -0.03 0.04 -0.04 2.09 2.03 2puzA1 GLU 219 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 2puzA1 GLU 219 HG2 -0.02 0.02 0.07 -0.04 2.34 2.37 2puzA1 GLU 219 HG3 -0.02 0.01 0.09 -0.04 2.34 2.39 2puzA1 GLY 220 H -0.11 0.42 -0.38 -0.55 8.43 7.81 2puzA1 GLY 220 HA2 -0.07 0.07 0.34 -0.51 4.01 3.85 2puzA1 GLY 220 HA3 -0.05 0.03 0.37 -0.51 4.01 3.85 2puzA1 LEU 221 H -0.02 0.52 -0.08 -0.55 8.37 8.25 2puzA1 LEU 221 HA 0.00 0.22 0.63 -0.75 4.35 4.45 2puzA1 LEU 221 HB2 0.01 -0.05 0.03 -0.04 1.64 1.58 2puzA1 LEU 221 HB3 0.02 -0.13 0.01 -0.04 1.64 1.50 2puzA1 LEU 221 HG -0.01 0.11 -0.19 -0.04 1.64 1.51 2puzA1 LEU 221 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.86 2puzA1 LEU 221 HD23 0.01 0.01 -0.13 -0.04 0.89 0.73 2puzA1 ALA 222 H 0.01 0.21 -0.20 -0.55 8.40 7.88 2puzA1 ALA 222 HA 0.03 0.10 0.95 -0.75 4.34 4.68 2puzA1 ALA 222 HB3 0.02 0.00 -0.07 -0.04 1.41 1.33 2puzA1 ASP 223 H 0.01 0.20 0.15 -0.55 8.40 8.22 2puzA1 ASP 223 HA 0.01 0.17 0.66 -0.75 4.63 4.72 2puzA1 ASP 223 HB2 -0.00 0.13 0.22 -0.04 2.71 3.02 2puzA1 ASP 223 HB3 0.00 0.06 0.14 -0.04 2.70 2.86 2puzA1 ALA 224 H 0.01 0.07 0.14 -0.55 8.40 8.08 2puzA1 ALA 224 HA -0.03 0.30 0.57 -0.75 4.34 4.43 2puzA1 ALA 224 HB3 -0.04 0.01 -0.13 -0.04 1.41 1.21 2puzA1 VAL 225 H -0.06 0.74 0.33 -0.55 8.24 8.71 2puzA1 VAL 225 HA 0.11 0.01 1.07 -0.75 4.13 4.57 2puzA1 VAL 225 HB -0.03 0.05 0.10 -0.04 2.12 2.20 2puzA1 VAL 225 HG13 0.19 0.01 -0.03 -0.04 0.97 1.10 2puzA1 VAL 225 HG23 0.00 0.00 -0.14 -0.04 0.95 0.78 2puzA1 ASP 226 H 0.05 0.57 0.15 -0.55 8.40 8.62 2puzA1 ASP 226 HA 0.11 0.30 0.72 -0.75 4.63 5.01 2puzA1 ASP 226 HB2 -0.03 -0.01 -0.28 -0.04 2.71 2.35 2puzA1 ASP 226 HB3 -0.04 -0.09 -0.22 -0.04 2.70 2.31 2puzA1 GLY 227 H 0.22 0.22 0.20 -0.55 8.43 8.53 2puzA1 GLY 227 HA2 0.05 0.13 0.42 -0.51 4.01 4.11 2puzA1 GLY 227 HA3 0.09 0.05 0.35 -0.51 4.01 4.00 2puzA1 PHE 228 H 0.28 0.45 0.21 -0.55 8.34 8.73 2puzA1 PHE 228 HA 0.16 0.15 1.01 -0.75 4.62 5.19 2puzA1 PHE 228 HB2 0.08 0.01 0.07 -0.04 3.15 3.27 2puzA1 PHE 228 HB3 0.21 0.08 0.28 -0.04 3.06 3.59 2puzA1 PHE 228 HD2 0.12 0.26 0.09 -0.04 7.28 7.71 2puzA1 PHE 228 HE2 0.03 -0.04 -0.10 -0.04 7.38 7.22 2puzA1 PHE 228 HZ -0.01 -0.02 -0.09 -0.04 7.32 7.15 2puzA1 CYS 229 H 0.28 0.49 0.15 -0.55 8.50 8.87 2puzA1 CYS 229 HA 0.01 0.39 0.76 -0.75 4.58 4.99 2puzA1 CYS 229 HB2 0.04 0.06 -0.02 -0.04 2.97 3.01 2puzA1 CYS 229 HB3 0.10 -0.09 0.24 -0.04 2.97 3.17 2puzA1 GLU 230 H -0.25 0.56 0.19 -0.55 8.60 8.56 2puzA1 GLU 230 HA -0.19 -0.00 0.52 -0.75 4.29 3.87 2puzA1 GLU 230 HB2 -0.62 0.13 -0.36 -0.04 2.09 1.20 2puzA1 GLU 230 HB3 -1.16 0.07 -0.23 -0.04 1.99 0.63 2puzA1 GLU 230 HG2 -0.21 0.12 -0.05 -0.04 2.34 2.16 2puzA1 GLU 230 HG3 -0.27 -0.19 -0.02 -0.04 2.34 1.82 2puzA1 GLY 231 H -0.18 0.12 0.05 -0.55 8.43 7.88 2puzA1 GLY 231 HA2 -0.14 0.10 0.33 -0.51 4.01 3.79 2puzA1 GLY 231 HA3 -0.14 0.08 0.28 -0.51 4.01 3.72 2puzA1 ILE 232 H -0.22 0.01 -0.21 -0.55 8.25 7.28 2puzA1 ILE 232 HA -0.16 0.17 0.53 -0.75 4.18 3.97 2puzA1 ILE 232 HB -0.10 0.03 0.15 -0.04 1.89 1.93 2puzA1 ILE 232 HG12 -0.17 -0.14 -0.08 -0.04 1.49 1.05 2puzA1 ILE 232 HG13 -0.17 0.08 -0.39 -0.04 1.21 0.69 2puzA1 ILE 232 HG23 -0.11 -0.00 -0.01 -0.04 0.93 0.76 2puzA1 ILE 232 HD13 0.09 0.01 -0.04 -0.04 0.88 0.90 2puzA1 ALA 233 H -0.33 0.35 -0.90 -0.55 8.40 6.98 2puzA1 ALA 233 HA -0.43 0.11 0.75 -0.75 4.34 4.02 2puzA1 ALA 233 HB3 -0.39 0.01 0.03 -0.04 1.41 1.01 2puzA1 PHE 234 H -0.05 0.51 0.31 -0.55 8.34 8.56 2puzA1 PHE 234 HA -0.06 0.11 0.90 -0.75 4.62 4.81 2puzA1 PHE 234 HB2 -0.05 0.14 0.10 -0.04 3.15 3.31 2puzA1 PHE 234 HB3 -0.05 -0.10 0.03 -0.04 3.06 2.90 2puzA1 PHE 234 HD2 0.03 0.07 -0.06 -0.04 7.28 7.27 2puzA1 PHE 234 HE2 0.12 -0.01 -0.30 -0.04 7.38 7.14 2puzA1 PHE 234 HZ 0.09 0.08 -0.26 -0.04 7.32 7.18 2puzA1 SER 235 H 0.08 0.07 0.17 -0.55 8.46 8.24 2puzA1 SER 235 HA -0.02 0.17 0.51 -0.75 4.49 4.39 2puzA1 SER 235 HB2 -0.01 -0.02 0.17 -0.04 3.95 4.05 2puzA1 SER 235 HB3 -0.01 0.16 0.11 -0.04 3.93 4.15 2puzA1 VAL 236 H -0.01 0.22 0.12 -0.55 8.24 8.03 2puzA1 VAL 236 HA -0.03 0.11 0.38 -0.75 4.13 3.83 2puzA1 VAL 236 HB 0.01 -0.00 0.12 -0.04 2.12 2.20 2puzA1 VAL 236 HG13 0.03 0.04 -0.14 -0.04 0.97 0.85 2puzA1 VAL 236 HG23 0.01 0.02 -0.13 -0.04 0.95 0.82 2puzA1 LYS 237 H 0.00 0.08 -0.07 -0.55 8.42 7.88 2puzA1 LYS 237 HA 0.01 0.17 0.36 -0.75 4.32 4.11 2puzA1 LYS 237 HB2 0.01 0.03 0.09 -0.04 1.87 1.96 2puzA1 LYS 237 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 2puzA1 LYS 237 HG2 0.02 0.00 -0.13 -0.04 1.46 1.31 2puzA1 LYS 237 HG3 0.02 0.06 0.03 -0.04 1.46 1.53 2puzA1 LYS 237 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 2puzA1 LYS 237 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 2puzA1 LYS 237 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 2puzA1 LYS 237 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2puzA1 GLU 238 H 0.02 -0.02 -0.40 -0.55 8.60 7.66 2puzA1 GLU 238 HA 0.01 0.13 0.43 -0.75 4.29 4.11 2puzA1 GLU 238 HB2 0.15 0.00 0.08 -0.04 2.09 2.28 2puzA1 GLU 238 HB3 0.14 0.06 -0.01 -0.04 1.99 2.13 2puzA1 GLU 238 HG2 0.08 0.08 -0.04 -0.04 2.34 2.42 2puzA1 GLU 238 HG3 0.06 -0.09 0.01 -0.04 2.34 2.27 2puzA1 ILE 239 H -0.07 0.50 -0.14 -0.55 8.25 7.98 2puzA1 ILE 239 HA -0.31 0.03 0.37 -0.75 4.18 3.51 2puzA1 ILE 239 HB -0.25 0.07 0.05 -0.04 1.89 1.72 2puzA1 ILE 239 HG12 -0.02 0.06 -0.11 -0.04 1.49 1.37 2puzA1 ILE 239 HG13 -0.08 -0.07 -0.19 -0.04 1.21 0.83 2puzA1 ILE 239 HG23 -1.04 0.01 -0.19 -0.04 0.93 -0.33 2puzA1 ILE 239 HD13 -0.15 0.01 -0.08 -0.04 0.88 0.62 2puzA1 ASP 240 H -0.11 0.41 -0.40 -0.55 8.40 7.75 2puzA1 ASP 240 HA -0.07 0.05 0.32 -0.75 4.63 4.17 2puzA1 ASP 240 HB2 0.04 0.03 0.07 -0.04 2.71 2.81 2puzA1 ASP 240 HB3 0.02 0.17 0.10 -0.04 2.70 2.95 2puzA1 ARG 241 H -0.05 0.32 -0.30 -0.55 8.46 7.87 2puzA1 ARG 241 HA 0.01 0.05 0.37 -0.75 4.34 4.01 2puzA1 ARG 241 HB2 -0.05 0.14 0.14 -0.04 1.90 2.09 2puzA1 ARG 241 HB3 -0.03 -0.02 -0.02 -0.04 1.80 1.69 2puzA1 ARG 241 HG2 0.00 0.00 0.04 -0.04 1.67 1.67 2puzA1 ARG 241 HG3 -0.00 0.13 0.11 -0.04 1.67 1.86 2puzA1 ARG 241 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 2puzA1 ARG 241 HD3 -0.00 -0.05 0.04 -0.04 3.22 3.16 2puzA1 VAL 242 H -0.13 0.28 -0.24 -0.55 8.24 7.60 2puzA1 VAL 242 HA -0.03 0.02 0.42 -0.75 4.13 3.79 2puzA1 VAL 242 HB -0.18 0.15 0.13 -0.04 2.12 2.18 2puzA1 VAL 242 HG13 0.06 0.00 -0.09 -0.04 0.97 0.90 2puzA1 VAL 242 HG23 -0.19 -0.00 0.03 -0.04 0.95 0.75 2puzA1 PHE 243 H -0.11 0.54 -0.06 -0.55 8.34 8.16 2puzA1 PHE 243 HA -0.29 0.08 0.45 -0.75 4.62 4.10 2puzA1 PHE 243 HB2 -0.70 0.00 0.07 -0.04 3.15 2.49 2puzA1 PHE 243 HB3 -1.76 0.06 -0.05 -0.04 3.06 1.27 2puzA1 PHE 243 HD2 -0.23 -0.01 -0.21 -0.04 7.28 6.79 2puzA1 PHE 243 HE2 -0.01 -0.01 -0.24 -0.04 7.38 7.08 2puzA1 PHE 243 HZ 0.02 0.02 -0.21 -0.04 7.32 7.10 2puzA1 ALA 244 H 0.01 0.65 -0.13 -0.55 8.40 8.38 2puzA1 ALA 244 HA 0.24 0.05 0.40 -0.75 4.34 4.27 2puzA1 ALA 244 HB3 0.11 0.02 0.09 -0.04 1.41 1.59 2puzA1 ALA 245 H 0.01 0.39 -0.28 -0.55 8.40 7.97 2puzA1 ALA 245 HA -0.01 0.02 0.40 -0.75 4.34 3.99 2puzA1 ALA 245 HB3 -0.02 0.02 0.09 -0.04 1.41 1.45 2puzA1 ALA 246 H -0.02 0.41 -0.18 -0.55 8.40 8.07 2puzA1 ALA 246 HA -0.10 -0.03 0.40 -0.75 4.34 3.86 2puzA1 ALA 246 HB3 -0.08 0.04 0.07 -0.04 1.41 1.39 2puzA1 GLN 247 H -0.02 0.57 -0.15 -0.55 8.47 8.32 2puzA1 GLN 247 HA -0.01 0.12 0.40 -0.75 4.36 4.11 2puzA1 GLN 247 HB2 0.17 0.03 0.12 -0.04 2.15 2.42 2puzA1 GLN 247 HB3 0.12 0.08 0.15 -0.04 2.02 2.33 2puzA1 GLN 247 HG2 0.04 -0.03 -0.14 -0.04 2.40 2.23 2puzA1 GLN 247 HG3 0.08 0.04 0.02 -0.04 2.39 2.49 2puzA1 GLN 247 HE21 0.03 -0.06 -0.03 -0.04 6.97 6.87 2puzA1 GLN 247 HE22 0.03 0.00 -0.08 -0.04 7.69 7.60 2puzA1 GLN 248 H -0.00 0.41 -0.17 -0.55 8.47 8.16 2puzA1 GLN 248 HA -0.01 0.04 0.45 -0.75 4.36 4.09 2puzA1 GLN 248 HB2 -0.02 0.09 0.11 -0.04 2.15 2.29 2puzA1 GLN 248 HB3 -0.01 -0.06 0.08 -0.04 2.02 1.98 2puzA1 GLN 248 HG2 0.02 0.17 0.07 -0.04 2.40 2.62 2puzA1 GLN 248 HG3 0.01 -0.09 0.02 -0.04 2.39 2.28 2puzA1 GLN 248 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 2puzA1 GLN 248 HE22 0.04 0.02 -0.03 -0.04 7.69 7.68 2puzA1 ARG 249 H -0.11 0.35 -0.47 -0.55 8.46 7.68 2puzA1 ARG 249 HA -0.14 0.12 0.80 -0.75 4.34 4.37 2puzA1 ARG 249 HB2 -0.34 0.05 0.08 -0.04 1.90 1.65 2puzA1 ARG 249 HB3 -0.88 -0.04 0.14 -0.04 1.80 0.98 2puzA1 ARG 249 HG2 -0.11 -0.02 -0.06 -0.04 1.67 1.44 2puzA1 ARG 249 HG3 -0.12 0.12 -0.06 -0.04 1.67 1.57 2puzA1 ARG 249 HD2 -0.20 -0.01 -0.11 -0.04 3.22 2.86 2puzA1 ARG 249 HD3 -0.10 -0.01 -0.03 -0.04 3.22 3.03 2puzA1 GLY 250 H -0.08 0.39 -0.31 -0.55 8.43 7.88 2puzA1 GLY 250 HA2 -0.04 0.03 0.31 -0.51 4.01 3.80 2puzA1 GLY 250 HA3 -0.04 0.02 0.45 -0.51 4.01 3.93 2puzA1 LEU 251 H -0.13 0.40 -0.09 -0.55 8.37 8.01 2puzA1 LEU 251 HA -0.05 0.27 0.86 -0.75 4.35 4.67 2puzA1 LEU 251 HB2 -0.11 -0.13 0.01 -0.04 1.64 1.37 2puzA1 LEU 251 HB3 -0.06 -0.00 -0.12 -0.04 1.64 1.41 2puzA1 LEU 251 HG -0.31 0.03 -0.22 -0.04 1.64 1.10 2puzA1 LEU 251 HD13 -0.10 -0.06 -0.10 -0.04 0.93 0.63 2puzA1 LEU 251 HD23 0.05 0.05 -0.10 -0.04 0.89 0.85 2puzA1 PRO 252 HA -0.08 0.11 0.52 -0.51 4.44 4.48 2puzA1 PRO 252 HB2 -0.06 -0.00 0.09 -0.04 2.28 2.27 2puzA1 PRO 252 HB3 -0.04 0.07 0.15 -0.04 2.02 2.15 2puzA1 PRO 252 HG2 -0.04 -0.12 0.22 -0.04 2.03 2.05 2puzA1 PRO 252 HG3 -0.03 0.08 0.16 -0.04 2.03 2.20 2puzA1 PRO 252 HD2 -0.03 0.21 0.35 -0.04 3.68 4.16 2puzA1 PRO 252 HD3 -0.03 0.19 0.28 -0.04 3.65 4.05 2puzA1 VAL 253 H -0.18 0.25 0.22 -0.55 8.24 7.99 2puzA1 VAL 253 HA -0.22 0.20 1.20 -0.75 4.13 4.56 2puzA1 VAL 253 HB -1.30 -0.02 0.14 -0.04 2.12 0.90 2puzA1 VAL 253 HG13 -0.52 0.00 -0.08 -0.04 0.97 0.34 2puzA1 VAL 253 HG23 -0.64 -0.00 -0.08 -0.04 0.95 0.18 2puzA1 LYS 254 H -0.14 0.64 0.44 -0.55 8.42 8.80 2puzA1 LYS 254 HA -0.03 0.22 0.73 -0.75 4.32 4.49 2puzA1 LYS 254 HB2 0.00 -0.04 0.05 -0.04 1.87 1.84 2puzA1 LYS 254 HB3 -0.04 0.12 -0.09 -0.04 1.79 1.74 2puzA1 LYS 254 HG2 -0.03 0.06 -0.29 -0.04 1.46 1.16 2puzA1 LYS 254 HG3 0.02 -0.17 -0.29 -0.04 1.46 0.98 2puzA1 LYS 254 HD2 -0.09 -0.10 -0.25 -0.04 1.69 1.21 2puzA1 LYS 254 HD3 -0.08 -0.01 -0.18 -0.04 1.68 1.38 2puzA1 LYS 254 HE2 -0.04 0.10 -0.16 -0.04 2.99 2.85 2puzA1 LYS 254 HE3 -0.05 -0.02 -0.25 -0.04 2.99 2.63 2puzA1 LEU 255 H 0.11 0.42 0.23 -0.55 8.37 8.58 2puzA1 LEU 255 HA 0.31 0.11 0.84 -0.75 4.35 4.86 2puzA1 LEU 255 HB2 0.50 0.14 -0.39 -0.04 1.64 1.85 2puzA1 LEU 255 HB3 0.25 -0.05 -0.07 -0.04 1.64 1.73 2puzA1 LEU 255 HG 0.26 0.01 -0.53 -0.04 1.64 1.33 2puzA1 LEU 255 HD13 0.18 0.05 -0.16 -0.04 0.93 0.95 2puzA1 LEU 255 HD23 0.17 -0.03 -0.17 -0.04 0.89 0.82 2puzA1 HIS 256 H 0.50 0.73 0.34 -0.55 8.41 9.44 2puzA1 HIS 256 HA 0.32 0.16 0.72 -0.75 4.63 5.07 2puzA1 HIS 256 HB2 0.43 -0.02 0.46 -0.04 3.26 4.08 2puzA1 HIS 256 HB3 0.35 -0.05 0.10 -0.04 3.20 3.55 2puzA1 HIS 256 HD2 0.26 -0.03 -0.05 -0.04 6.97 7.10 2puzA1 HIS 256 HE1 -0.24 0.02 -0.14 -0.04 7.75 7.36 2puzA1 ALA 257 H 0.26 0.63 0.31 -0.55 8.40 9.05 2puzA1 ALA 257 HA 0.24 0.21 1.09 -0.75 4.34 5.13 2puzA1 ALA 257 HB3 0.16 -0.03 -0.16 -0.04 1.41 1.34 2puzA1 GLU 258 H 0.13 0.15 0.25 -0.55 8.60 8.59 2puzA1 GLU 258 HA 0.11 0.31 0.50 -0.75 4.29 4.46 2puzA1 GLU 258 HB2 0.13 0.11 -0.36 -0.04 2.09 1.93 2puzA1 GLU 258 HB3 0.18 -0.08 -0.02 -0.04 1.99 2.03 2puzA1 GLU 258 HG2 0.10 0.06 -0.17 -0.04 2.34 2.28 2puzA1 GLU 258 HG3 0.12 0.15 -0.01 -0.04 2.34 2.56 2puzA1 GLN 259 H 0.21 0.10 -0.25 -0.55 8.47 7.99 2puzA1 GLN 259 HA 0.22 0.04 0.50 -0.75 4.36 4.36 2puzA1 GLN 259 HB2 0.00 0.06 0.02 -0.04 2.15 2.19 2puzA1 GLN 259 HB3 0.21 -0.07 0.04 -0.04 2.02 2.16 2puzA1 GLN 259 HG2 0.04 0.04 -0.32 -0.04 2.40 2.11 2puzA1 GLN 259 HG3 -0.10 0.04 -0.00 -0.04 2.39 2.28 2puzA1 GLN 259 HE21 -0.22 0.01 -0.07 -0.04 6.97 6.65 2puzA1 GLN 259 HE22 -0.16 0.05 -0.08 -0.04 7.69 7.45 2puzA1 LEU 260 H 0.04 -0.08 0.01 -0.55 8.37 7.79 2puzA1 LEU 260 HA 0.02 0.35 0.92 -0.75 4.35 4.89 2puzA1 LEU 260 HB2 -0.10 -0.15 0.01 -0.04 1.64 1.36 2puzA1 LEU 260 HB3 -0.11 0.09 0.08 -0.04 1.64 1.66 2puzA1 LEU 260 HG 0.09 -0.13 -0.16 -0.04 1.64 1.39 2puzA1 LEU 260 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.86 2puzA1 LEU 260 HD23 0.06 0.09 -0.16 -0.04 0.89 0.85 2puzA1 SER 261 H -0.16 0.04 0.00 -0.55 8.46 7.79 2puzA1 SER 261 HA -0.73 0.25 0.48 -0.75 4.49 3.74 2puzA1 SER 261 HB2 -0.19 0.06 0.07 -0.04 3.95 3.86 2puzA1 SER 261 HB3 -0.26 0.16 -0.23 -0.04 3.93 3.55 2puzA1 ASN 262 H -0.07 0.29 0.10 -0.55 8.53 8.31 2puzA1 ASN 262 HA 0.06 -0.01 0.90 -0.75 4.76 4.96 2puzA1 ASN 262 HB2 0.13 0.30 0.09 -0.04 2.88 3.35 2puzA1 ASN 262 HB3 0.05 0.04 0.22 -0.04 2.79 3.05 2puzA1 ASN 262 HD21 0.04 -0.09 0.01 -0.04 7.03 6.95 2puzA1 ASN 262 HD22 0.05 0.09 0.04 -0.04 7.74 7.87 2puzA1 LEU 263 H 0.02 0.01 0.17 -0.55 8.37 8.02 2puzA1 LEU 263 HA -0.01 0.35 0.94 -0.75 4.35 4.88 2puzA1 LEU 263 HB2 -0.00 -0.09 -0.03 -0.04 1.64 1.48 2puzA1 LEU 263 HB3 -0.01 0.02 0.03 -0.04 1.64 1.63 2puzA1 LEU 263 HG -0.06 -0.07 -0.28 -0.04 1.64 1.18 2puzA1 LEU 263 HD13 -0.07 -0.00 -0.27 -0.04 0.93 0.54 2puzA1 LEU 263 HD23 -0.05 0.06 -0.08 -0.04 0.89 0.78 2puzA1 GLY 264 H 0.04 -0.04 0.13 -0.55 8.43 8.02 2puzA1 GLY 264 HA2 0.04 0.01 0.30 -0.51 4.01 3.85 2puzA1 GLY 264 HA3 0.03 0.33 0.72 -0.51 4.01 4.58 2puzA1 GLY 265 H 0.06 -0.05 0.06 -0.55 8.43 7.95 2puzA1 GLY 265 HA2 0.07 0.17 0.39 -0.51 4.01 4.14 2puzA1 GLY 265 HA3 0.09 0.07 0.30 -0.51 4.01 3.96 2puzA1 ALA 266 H 0.09 -0.03 -0.12 -0.55 8.40 7.80 2puzA1 ALA 266 HA 0.11 0.16 0.30 -0.75 4.34 4.16 2puzA1 ALA 266 HB3 0.07 0.03 -0.05 -0.04 1.41 1.42 2puzA1 GLU 267 H 0.07 -0.04 -0.39 -0.55 8.60 7.69 2puzA1 GLU 267 HA 0.06 0.16 0.37 -0.75 4.29 4.12 2puzA1 GLU 267 HB2 0.05 0.08 0.04 -0.04 2.09 2.22 2puzA1 GLU 267 HB3 0.05 0.10 -0.05 -0.04 1.99 2.04 2puzA1 GLU 267 HG2 0.04 0.11 -0.08 -0.04 2.34 2.37 2puzA1 GLU 267 HG3 0.04 -0.21 -0.04 -0.04 2.34 2.09 2puzA1 LEU 268 H 0.10 0.27 -0.24 -0.55 8.37 7.95 2puzA1 LEU 268 HA 0.15 0.07 0.37 -0.75 4.35 4.19 2puzA1 LEU 268 HB2 0.09 -0.04 0.07 -0.04 1.64 1.73 2puzA1 LEU 268 HB3 0.12 0.06 0.14 -0.04 1.64 1.92 2puzA1 LEU 268 HG 0.30 0.08 -0.35 -0.04 1.64 1.63 2puzA1 LEU 268 HD13 0.23 -0.00 -0.03 -0.04 0.93 1.09 2puzA1 LEU 268 HD23 -0.11 -0.05 -0.09 -0.04 0.89 0.61 2puzA1 ALA 269 H 0.20 0.45 -0.23 -0.55 8.40 8.28 2puzA1 ALA 269 HA 0.39 0.05 0.23 -0.75 4.34 4.25 2puzA1 ALA 269 HB3 0.18 0.02 -0.04 -0.04 1.41 1.53 2puzA1 ALA 270 H 0.11 0.39 -0.29 -0.55 8.40 8.07 2puzA1 ALA 270 HA 0.06 0.08 0.35 -0.75 4.34 4.08 2puzA1 ALA 270 HB3 0.05 0.03 -0.04 -0.04 1.41 1.41 2puzA1 SER 271 H 0.10 0.39 -0.31 -0.55 8.46 8.09 2puzA1 SER 271 HA -0.02 0.05 0.37 -0.75 4.49 4.14 2puzA1 SER 271 HB2 -0.09 -0.06 0.08 -0.04 3.95 3.85 2puzA1 SER 271 HB3 0.02 -0.03 0.10 -0.04 3.93 3.97 2puzA1 TYR 272 H 0.20 0.29 -0.63 -0.55 8.29 7.59 2puzA1 TYR 272 HA 0.00 0.15 0.74 -0.75 4.56 4.70 2puzA1 TYR 272 HB2 0.00 0.04 0.02 -0.04 3.06 3.09 2puzA1 TYR 272 HB3 -0.13 -0.01 0.08 -0.04 2.98 2.88 2puzA1 TYR 272 HD2 0.14 0.13 -0.06 -0.04 7.15 7.32 2puzA1 TYR 272 HE2 0.10 -0.04 -0.12 -0.04 6.85 6.75 2puzA1 ASN 273 H 0.04 0.45 -0.31 -0.55 8.53 8.17 2puzA1 ASN 273 HA 0.02 0.11 0.31 -0.75 4.76 4.45 2puzA1 ASN 273 HB2 0.01 0.07 0.16 -0.04 2.88 3.08 2puzA1 ASN 273 HB3 0.00 0.04 0.14 -0.04 2.79 2.93 2puzA1 ASN 273 HD21 -0.01 -0.06 -0.13 -0.04 7.03 6.80 2puzA1 ASN 273 HD22 0.02 0.07 -0.21 -0.04 7.74 7.58 2puzA1 ALA 274 H 0.04 0.29 -0.19 -0.55 8.40 8.00 2puzA1 ALA 274 HA -0.09 0.05 0.33 -0.75 4.34 3.88 2puzA1 ALA 274 HB3 -0.00 -0.06 -0.14 -0.04 1.41 1.17 2puzA1 LEU 275 H -0.06 0.60 0.40 -0.55 8.37 8.76 2puzA1 LEU 275 HA -0.01 0.12 0.52 -0.75 4.35 4.23 2puzA1 LEU 275 HB2 -0.03 -0.14 0.15 -0.04 1.64 1.58 2puzA1 LEU 275 HB3 -0.02 0.29 0.06 -0.04 1.64 1.92 2puzA1 LEU 275 HG -0.05 -0.04 0.10 -0.04 1.64 1.61 2puzA1 LEU 275 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 2puzA1 LEU 275 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 2puzA1 SER 276 H -0.01 0.14 0.11 -0.55 8.46 8.15 2puzA1 SER 276 HA 0.01 0.21 0.57 -0.75 4.49 4.53 2puzA1 SER 276 HB2 0.01 0.01 -0.01 -0.04 3.95 3.92 2puzA1 SER 276 HB3 0.00 0.15 -0.25 -0.04 3.93 3.80 2puzA1 ALA 277 H 0.03 0.76 0.27 -0.55 8.40 8.91 2puzA1 ALA 277 HA 0.10 0.06 0.82 -0.75 4.34 4.57 2puzA1 ALA 277 HB3 0.08 -0.02 -0.01 -0.04 1.41 1.41 2puzA1 ASP 278 H 0.09 0.79 0.46 -0.55 8.40 9.19 2puzA1 ASP 278 HA -0.04 0.35 1.13 -0.75 4.63 5.32 2puzA1 ASP 278 HB2 -0.10 -0.09 0.02 -0.04 2.71 2.49 2puzA1 ASP 278 HB3 -0.31 0.02 -0.05 -0.04 2.70 2.32 2puzA1 HIS 279 H -0.12 0.83 0.27 -0.55 8.41 8.84 2puzA1 HIS 279 HA 0.03 -0.04 0.44 -0.75 4.63 4.30 2puzA1 HIS 279 HB2 0.13 0.27 0.73 -0.04 3.26 4.35 2puzA1 HIS 279 HB3 0.14 -0.08 0.11 -0.04 3.20 3.32 2puzA1 HIS 279 HD2 0.18 -0.03 -0.06 -0.04 6.97 7.01 2puzA1 HIS 279 HE1 0.05 0.01 -0.04 -0.04 7.75 7.73 2puzA1 LEU 280 H 0.23 0.57 -0.04 -0.55 8.37 8.58 2puzA1 LEU 280 HA 0.13 -0.06 0.23 -0.75 4.35 3.90 2puzA1 LEU 280 HB2 -0.01 0.22 -0.23 -0.04 1.64 1.59 2puzA1 LEU 280 HB3 0.02 -0.10 0.04 -0.04 1.64 1.56 2puzA1 LEU 280 HG 0.06 -0.09 -0.69 -0.04 1.64 0.88 2puzA1 LEU 280 HD13 0.01 0.05 -0.20 -0.04 0.93 0.76 2puzA1 LEU 280 HD23 0.09 0.01 -0.22 -0.04 0.89 0.72 2puzA1 GLU 281 H 0.15 0.04 -0.31 -0.55 8.60 7.93 2puzA1 GLU 281 HA -0.10 0.04 0.23 -0.75 4.29 3.70 2puzA1 GLU 281 HB2 0.18 0.05 0.15 -0.04 2.09 2.43 2puzA1 GLU 281 HB3 -0.22 0.04 -0.14 -0.04 1.99 1.63 2puzA1 GLU 281 HG2 0.31 0.04 0.07 -0.04 2.34 2.71 2puzA1 GLU 281 HG3 0.07 0.01 0.06 -0.04 2.34 2.44 2puzA1 TYR 282 H 0.27 0.57 -0.20 -0.55 8.29 8.37 2puzA1 TYR 282 HA 0.02 0.28 0.61 -0.75 4.56 4.72 2puzA1 TYR 282 HB2 0.04 0.00 -0.33 -0.04 3.06 2.73 2puzA1 TYR 282 HB3 0.02 -0.14 -0.16 -0.04 2.98 2.67 2puzA1 TYR 282 HD2 0.03 0.04 -0.33 -0.04 7.15 6.85 2puzA1 TYR 282 HE2 0.03 0.07 -0.01 -0.04 6.85 6.89 2puzA1 LEU 283 H 0.04 0.59 -0.47 -0.55 8.37 7.98 2puzA1 LEU 283 HA 0.07 -0.20 0.44 -0.75 4.35 3.90 2puzA1 LEU 283 HB2 0.05 -0.08 0.05 -0.04 1.64 1.61 2puzA1 LEU 283 HB3 0.00 0.18 0.07 -0.04 1.64 1.86 2puzA1 LEU 283 HG 0.02 0.18 -0.18 -0.04 1.64 1.62 2puzA1 LEU 283 HD13 0.05 -0.08 -0.08 -0.04 0.93 0.77 2puzA1 LEU 283 HD23 0.01 0.03 -0.20 -0.04 0.89 0.69 2puzA1 ASP 284 H 0.04 -0.08 0.18 -0.55 8.40 7.99 2puzA1 ASP 284 HA 0.01 0.36 0.86 -0.75 4.63 5.11 2puzA1 ASP 284 HB2 0.02 -0.06 0.20 -0.04 2.71 2.83 2puzA1 ASP 284 HB3 0.03 0.16 0.07 -0.04 2.70 2.92 2puzA1 GLU 285 H 0.01 0.22 0.15 -0.55 8.60 8.43 2puzA1 GLU 285 HA 0.00 0.13 0.35 -0.75 4.29 4.02 2puzA1 GLU 285 HB2 0.00 0.06 0.14 -0.04 2.09 2.25 2puzA1 GLU 285 HB3 0.01 -0.04 0.13 -0.04 1.99 2.04 2puzA1 GLU 285 HG2 0.00 0.02 -0.20 -0.04 2.34 2.12 2puzA1 GLU 285 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 2puzA1 THR 286 H 0.01 0.08 -0.09 -0.55 8.28 7.74 2puzA1 THR 286 HA 0.01 0.16 0.35 -0.75 4.39 4.15 2puzA1 THR 286 HB 0.02 -0.12 0.04 -0.04 4.32 4.22 2puzA1 THR 286 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 2puzA1 GLY 287 H 0.02 0.00 -0.33 -0.55 8.43 7.58 2puzA1 GLY 287 HA2 0.03 0.03 0.30 -0.51 4.01 3.86 2puzA1 GLY 287 HA3 0.03 -0.08 0.22 -0.51 4.01 3.67 2puzA1 ALA 288 H 0.01 0.48 -0.18 -0.55 8.40 8.16 2puzA1 ALA 288 HA 0.01 0.03 0.33 -0.75 4.34 3.95 2puzA1 ALA 288 HB3 -0.00 0.04 -0.09 -0.04 1.41 1.32 2puzA1 LYS 289 H 0.01 0.52 -0.13 -0.55 8.42 8.26 2puzA1 LYS 289 HA 0.01 0.11 0.45 -0.75 4.32 4.13 2puzA1 LYS 289 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 2puzA1 LYS 289 HB3 0.01 0.01 0.03 -0.04 1.79 1.79 2puzA1 LYS 289 HG2 0.00 0.05 0.03 -0.04 1.46 1.51 2puzA1 LYS 289 HG3 0.00 0.05 0.05 -0.04 1.46 1.52 2puzA1 LYS 289 HD2 0.01 -0.09 -0.09 -0.04 1.69 1.48 2puzA1 LYS 289 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 2puzA1 LYS 289 HE2 0.00 0.07 -0.04 -0.04 2.99 2.98 2puzA1 LYS 289 HE3 0.00 -0.08 -0.06 -0.04 2.99 2.81 2puzA1 ALA 290 H 0.02 0.33 -0.27 -0.55 8.40 7.94 2puzA1 ALA 290 HA 0.02 0.06 0.40 -0.75 4.34 4.06 2puzA1 ALA 290 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 2puzA1 LEU 291 H 0.02 0.42 -0.23 -0.55 8.37 8.03 2puzA1 LEU 291 HA 0.03 0.00 0.41 -0.75 4.35 4.03 2puzA1 LEU 291 HB2 0.02 0.10 0.10 -0.04 1.64 1.82 2puzA1 LEU 291 HB3 0.02 0.24 -0.06 -0.04 1.64 1.80 2puzA1 LEU 291 HG 0.04 0.06 -0.06 -0.04 1.64 1.63 2puzA1 LEU 291 HD13 0.03 -0.03 -0.14 -0.04 0.93 0.75 2puzA1 LEU 291 HD23 0.05 -0.02 -0.13 -0.04 0.89 0.74 2puzA1 ALA 292 H 0.01 0.38 -0.18 -0.55 8.40 8.06 2puzA1 ALA 292 HA 0.01 0.04 0.30 -0.75 4.34 3.93 2puzA1 ALA 292 HB3 0.00 0.01 -0.10 -0.04 1.41 1.29 2puzA1 LYS 293 H 0.01 0.53 -0.13 -0.55 8.42 8.27 2puzA1 LYS 293 HA 0.00 0.03 0.39 -0.75 4.32 3.99 2puzA1 LYS 293 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 2puzA1 LYS 293 HB3 0.01 0.03 0.11 -0.04 1.79 1.89 2puzA1 LYS 293 HG2 0.00 0.04 -0.11 -0.04 1.46 1.35 2puzA1 LYS 293 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 2puzA1 LYS 293 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 2puzA1 LYS 293 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 2puzA1 LYS 293 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.95 2puzA1 LYS 293 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 2puzA1 ALA 294 H 0.01 0.33 -0.32 -0.55 8.40 7.88 2puzA1 ALA 294 HA 0.01 0.09 0.60 -0.75 4.34 4.28 2puzA1 ALA 294 HB3 0.02 -0.03 0.13 -0.04 1.41 1.49 2puzA1 GLY 295 H 0.01 0.34 -0.30 -0.55 8.43 7.93 2puzA1 GLY 295 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 2puzA1 GLY 295 HA3 0.00 0.06 0.55 -0.51 4.01 4.12 2puzA1 THR 296 H 0.01 0.24 -0.11 -0.55 8.28 7.88 2puzA1 THR 296 HA 0.01 0.39 0.49 -0.75 4.39 4.53 2puzA1 THR 296 HB 0.03 -0.18 -0.00 -0.04 4.32 4.13 2puzA1 THR 296 HG23 0.03 -0.00 -0.53 -0.04 1.22 0.68 2puzA1 VAL 297 H 0.01 0.64 0.26 -0.55 8.24 8.60 2puzA1 VAL 297 HA 0.01 0.07 0.49 -0.75 4.13 3.94 2puzA1 VAL 297 HB 0.01 0.00 0.12 -0.04 2.12 2.21 2puzA1 VAL 297 HG13 0.00 -0.01 -0.31 -0.04 0.97 0.60 2puzA1 VAL 297 HG23 0.00 0.04 -0.06 -0.04 0.95 0.89 2puzA1 ALA 298 H 0.00 0.83 0.31 -0.55 8.40 8.99 2puzA1 ALA 298 HA 0.01 0.12 0.79 -0.75 4.34 4.50 2puzA1 ALA 298 HB3 -0.01 -0.01 -0.00 -0.04 1.41 1.35 2puzA1 VAL 299 H -0.01 0.61 0.24 -0.55 8.24 8.53 2puzA1 VAL 299 HA -0.02 0.19 0.80 -0.75 4.13 4.34 2puzA1 VAL 299 HB -0.04 -0.13 0.04 -0.04 2.12 1.94 2puzA1 VAL 299 HG13 -0.06 -0.02 -0.36 -0.04 0.97 0.49 2puzA1 VAL 299 HG23 0.01 0.05 -0.24 -0.04 0.95 0.72 2puzA1 LEU 300 H -0.01 0.77 0.35 -0.55 8.37 8.94 2puzA1 LEU 300 HA -0.03 0.09 0.81 -0.75 4.35 4.47 2puzA1 LEU 300 HB2 0.11 0.04 0.13 -0.04 1.64 1.88 2puzA1 LEU 300 HB3 0.05 -0.02 0.04 -0.04 1.64 1.66 2puzA1 LEU 300 HG -0.03 0.09 -0.08 -0.04 1.64 1.57 2puzA1 LEU 300 HD13 -0.17 -0.00 -0.07 -0.04 0.93 0.64 2puzA1 LEU 300 HD23 -0.12 -0.00 -0.25 -0.04 0.89 0.47 2puzA1 LEU 301 H 0.11 0.19 0.13 -0.55 8.37 8.25 2puzA1 LEU 301 HA 0.01 0.33 1.00 -0.75 4.35 4.94 2puzA1 LEU 301 HB2 -0.05 -0.05 0.17 -0.04 1.64 1.67 2puzA1 LEU 301 HB3 -0.07 -0.01 -0.02 -0.04 1.64 1.50 2puzA1 LEU 301 HG -0.37 -0.01 -0.46 -0.04 1.64 0.77 2puzA1 LEU 301 HD13 -1.40 -0.01 -0.14 -0.04 0.93 -0.66 2puzA1 LEU 301 HD23 -0.27 0.05 -0.23 -0.04 0.89 0.39 2puzA1 PRO 302 HA 0.07 0.08 0.41 -0.51 4.44 4.48 2puzA1 PRO 302 HB2 -0.27 0.03 -0.08 -0.04 2.28 1.91 2puzA1 PRO 302 HB3 -0.82 0.08 -0.07 -0.04 2.02 1.17 2puzA1 PRO 302 HG2 -0.08 -0.03 0.07 -0.04 2.03 1.96 2puzA1 PRO 302 HG3 -0.15 0.19 0.03 -0.04 2.03 2.06 2puzA1 PRO 302 HD2 0.02 0.27 0.27 -0.04 3.68 4.19 2puzA1 PRO 302 HD3 0.10 0.16 -0.10 -0.04 3.65 3.76 2puzA1 GLY 303 H 0.05 0.21 -0.19 -0.55 8.43 7.96 2puzA1 GLY 303 HA2 0.10 0.06 0.37 -0.51 4.01 4.04 2puzA1 GLY 303 HA3 0.09 0.14 0.29 -0.51 4.01 4.02 2puzA1 ALA 304 H 0.18 0.14 -0.16 -0.55 8.40 8.01 2puzA1 ALA 304 HA 0.14 0.47 0.49 -0.75 4.34 4.69 2puzA1 ALA 304 HB3 0.23 -0.01 0.00 -0.04 1.41 1.60 2puzA1 PHE 305 H 0.38 0.24 -0.22 -0.55 8.34 8.18 2puzA1 PHE 305 HA 0.15 -0.02 0.38 -0.75 4.62 4.38 2puzA1 PHE 305 HB2 0.34 -0.03 0.07 -0.04 3.15 3.49 2puzA1 PHE 305 HB3 0.20 0.08 0.16 -0.04 3.06 3.45 2puzA1 PHE 305 HD2 0.14 -0.03 -0.12 -0.04 7.28 7.24 2puzA1 PHE 305 HE2 0.10 0.08 -0.33 -0.04 7.38 7.18 2puzA1 PHE 305 HZ 0.12 0.03 -0.22 -0.04 7.32 7.21 2puzA1 TYR 306 H 0.40 0.69 -0.08 -0.55 8.29 8.74 2puzA1 TYR 306 HA 0.04 0.04 0.44 -0.75 4.56 4.33 2puzA1 TYR 306 HB2 0.09 -0.04 0.10 -0.04 3.06 3.17 2puzA1 TYR 306 HB3 0.07 0.09 0.24 -0.04 2.98 3.34 2puzA1 TYR 306 HD2 0.04 0.02 -0.01 -0.04 7.15 7.16 2puzA1 TYR 306 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.77 2puzA1 ALA 307 H 0.22 0.67 0.07 -0.55 8.40 8.82 2puzA1 ALA 307 HA -0.23 0.01 0.38 -0.75 4.34 3.75 2puzA1 ALA 307 HB3 0.11 0.03 0.08 -0.04 1.41 1.58 2puzA1 LEU 308 H -0.01 0.55 -0.22 -0.55 8.37 8.15 2puzA1 LEU 308 HA -0.04 0.06 0.61 -0.75 4.35 4.23 2puzA1 LEU 308 HB2 -0.03 0.08 0.09 -0.04 1.64 1.74 2puzA1 LEU 308 HB3 -0.03 -0.11 0.08 -0.04 1.64 1.54 2puzA1 LEU 308 HG 0.03 0.15 0.11 -0.04 1.64 1.90 2puzA1 LEU 308 HD13 0.03 -0.06 -0.05 -0.04 0.93 0.81 2puzA1 LEU 308 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.83 2puzA1 ARG 309 H -0.18 0.39 -0.41 -0.55 8.46 7.70 2puzA1 ARG 309 HA -0.21 0.07 0.33 -0.75 4.34 3.78 2puzA1 ARG 309 HB2 -0.10 0.17 0.14 -0.04 1.90 2.07 2puzA1 ARG 309 HB3 -0.11 -0.09 0.17 -0.04 1.80 1.73 2puzA1 ARG 309 HG2 -0.14 0.11 -0.43 -0.04 1.67 1.17 2puzA1 ARG 309 HG3 -0.11 -0.08 -0.10 -0.04 1.67 1.34 2puzA1 ARG 309 HD2 -0.17 -0.05 -0.00 -0.04 3.22 2.95 2puzA1 ARG 309 HD3 -0.12 -0.09 0.02 -0.04 3.22 2.99 2puzA1 GLU 310 H -0.42 0.42 -0.02 -0.55 8.60 8.03 2puzA1 GLU 310 HA -0.14 -0.03 0.39 -0.75 4.29 3.76 2puzA1 GLU 310 HB2 -0.15 -0.03 0.07 -0.04 2.09 1.94 2puzA1 GLU 310 HB3 -1.03 0.03 0.09 -0.04 1.99 1.04 2puzA1 GLU 310 HG2 0.22 0.02 0.01 -0.04 2.34 2.56 2puzA1 GLU 310 HG3 0.05 0.01 -0.24 -0.04 2.34 2.11 2puzA1 LYS 311 H -0.04 0.01 0.20 -0.55 8.42 8.04 2puzA1 LYS 311 HA -0.01 0.25 0.80 -0.75 4.32 4.60 2puzA1 LYS 311 HB2 0.02 -0.07 0.10 -0.04 1.87 1.87 2puzA1 LYS 311 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 2puzA1 LYS 311 HG2 -0.04 0.11 0.01 -0.04 1.46 1.50 2puzA1 LYS 311 HG3 -0.01 -0.06 0.03 -0.04 1.46 1.39 2puzA1 LYS 311 HD2 0.00 -0.06 0.02 -0.04 1.69 1.60 2puzA1 LYS 311 HD3 -0.04 0.13 -0.14 -0.04 1.68 1.60 2puzA1 LYS 311 HE2 -0.02 -0.08 0.00 -0.04 2.99 2.85 2puzA1 LYS 311 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2puzA1 GLN 312 H 0.02 -0.02 0.04 -0.55 8.47 7.96 2puzA1 GLN 312 HA -0.05 0.11 0.68 -0.75 4.36 4.35 2puzA1 GLN 312 HB2 -0.28 -0.06 0.02 -0.04 2.15 1.79 2puzA1 GLN 312 HB3 -0.54 -0.06 0.06 -0.04 2.02 1.44 2puzA1 GLN 312 HG2 -1.52 -0.15 -0.24 -0.04 2.40 0.45 2puzA1 GLN 312 HG3 -0.53 0.27 -0.44 -0.04 2.39 1.65 2puzA1 GLN 312 HE21 -0.09 -0.14 0.04 -0.04 6.97 6.74 2puzA1 GLN 312 HE22 -0.17 0.66 0.03 -0.04 7.69 8.17 2puzA1 LEU 313 H 0.01 0.13 0.18 -0.55 8.37 8.14 2puzA1 LEU 313 HA -0.07 0.10 0.56 -0.75 4.35 4.19 2puzA1 LEU 313 HB2 -0.04 -0.10 0.13 -0.04 1.64 1.59 2puzA1 LEU 313 HB3 -0.15 0.10 0.06 -0.04 1.64 1.61 2puzA1 LEU 313 HG 0.16 0.03 -0.00 -0.04 1.64 1.79 2puzA1 LEU 313 HD13 0.03 -0.02 0.04 -0.04 0.93 0.95 2puzA1 LEU 313 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 2puzA1 PRO 314 HA -0.17 0.31 0.56 -0.51 4.44 4.62 2puzA1 PRO 314 HB2 -0.26 0.00 -0.11 -0.04 2.28 1.87 2puzA1 PRO 314 HB3 -0.27 0.03 -0.11 -0.04 2.02 1.63 2puzA1 PRO 314 HG2 -0.70 -0.04 0.02 -0.04 2.03 1.27 2puzA1 PRO 314 HG3 -1.25 -0.01 0.02 -0.04 2.03 0.75 2puzA1 PRO 314 HD2 -0.87 0.10 0.21 -0.04 3.68 3.08 2puzA1 PRO 314 HD3 -0.72 0.11 0.18 -0.04 3.65 3.18 2puzA1 PRO 315 HA -0.08 0.08 0.51 -0.51 4.44 4.44 2puzA1 PRO 315 HB2 -0.04 -0.21 0.12 -0.04 2.28 2.11 2puzA1 PRO 315 HB3 -0.05 0.13 0.11 -0.04 2.02 2.16 2puzA1 PRO 315 HG2 -0.05 -0.06 0.01 -0.04 2.03 1.89 2puzA1 PRO 315 HG3 -0.03 0.08 -0.08 -0.04 2.03 1.97 2puzA1 PRO 315 HD2 -0.09 0.15 0.16 -0.04 3.68 3.85 2puzA1 PRO 315 HD3 -0.08 0.32 0.21 -0.04 3.65 4.06 2puzA1 VAL 316 H -0.12 0.59 0.16 -0.55 8.24 8.32 2puzA1 VAL 316 HA -0.08 0.06 0.27 -0.75 4.13 3.63 2puzA1 VAL 316 HB -0.06 -0.01 0.13 -0.04 2.12 2.13 2puzA1 VAL 316 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.80 2puzA1 VAL 316 HG23 -0.15 0.13 0.05 -0.04 0.95 0.94 2puzA1 GLN 317 H -0.04 0.15 -0.08 -0.55 8.47 7.95 2puzA1 GLN 317 HA -0.02 0.12 0.46 -0.75 4.36 4.16 2puzA1 GLN 317 HB2 -0.02 0.07 0.10 -0.04 2.15 2.25 2puzA1 GLN 317 HB3 -0.02 -0.02 0.03 -0.04 2.02 1.97 2puzA1 GLN 317 HG2 -0.01 0.03 -0.01 -0.04 2.40 2.38 2puzA1 GLN 317 HG3 -0.01 -0.02 -0.09 -0.04 2.39 2.23 2puzA1 GLN 317 HE21 -0.01 0.04 0.01 -0.04 6.97 6.97 2puzA1 GLN 317 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.63 2puzA1 ALA 318 H -0.03 0.10 -0.26 -0.55 8.40 7.67 2puzA1 ALA 318 HA -0.01 0.04 0.35 -0.75 4.34 3.97 2puzA1 ALA 318 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 2puzA1 LEU 319 H -0.03 0.46 -0.36 -0.55 8.37 7.90 2puzA1 LEU 319 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 2puzA1 LEU 319 HB2 -0.03 0.17 0.10 -0.04 1.64 1.84 2puzA1 LEU 319 HB3 -0.02 0.04 -0.10 -0.04 1.64 1.52 2puzA1 LEU 319 HG -0.04 0.13 -0.05 -0.04 1.64 1.64 2puzA1 LEU 319 HD13 -0.06 -0.02 -0.19 -0.04 0.93 0.63 2puzA1 LEU 319 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.73 2puzA1 ARG 320 H -0.02 0.42 -0.07 -0.55 8.46 8.23 2puzA1 ARG 320 HA -0.01 0.10 0.44 -0.75 4.34 4.12 2puzA1 ARG 320 HB2 -0.01 0.06 0.24 -0.04 1.90 2.15 2puzA1 ARG 320 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.73 2puzA1 ARG 320 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 2puzA1 ARG 320 HG3 -0.02 0.10 0.08 -0.04 1.67 1.79 2puzA1 ARG 320 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2puzA1 ARG 320 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 2puzA1 ASP 321 H -0.01 0.64 -0.07 -0.55 8.40 8.41 2puzA1 ASP 321 HA -0.01 0.04 0.39 -0.75 4.63 4.31 2puzA1 ASP 321 HB2 -0.01 0.01 0.09 -0.04 2.71 2.77 2puzA1 ASP 321 HB3 -0.00 -0.04 0.01 -0.04 2.70 2.62 2puzA1 ALA 322 H -0.01 0.42 -0.27 -0.55 8.40 8.00 2puzA1 ALA 322 HA -0.00 0.03 0.49 -0.75 4.34 4.10 2puzA1 ALA 322 HB3 -0.00 -0.03 -0.03 -0.04 1.41 1.31 2puzA1 GLY 323 H -0.00 0.27 -0.54 -0.55 8.43 7.61 2puzA1 GLY 323 HA2 -0.00 0.05 0.27 -0.51 4.01 3.81 2puzA1 GLY 323 HA3 -0.00 0.06 0.54 -0.51 4.01 4.10 2puzA1 ALA 324 H -0.00 0.49 0.05 -0.55 8.40 8.39 2puzA1 ALA 324 HA 0.00 0.15 0.59 -0.75 4.34 4.32 2puzA1 ALA 324 HB3 -0.00 -0.02 0.00 -0.04 1.41 1.35 2puzA1 GLU 325 H 0.00 0.22 0.09 -0.55 8.60 8.36 2puzA1 GLU 325 HA -0.00 0.08 0.62 -0.75 4.29 4.23 2puzA1 GLU 325 HB2 0.00 0.01 0.06 -0.04 2.09 2.12 2puzA1 GLU 325 HB3 0.00 -0.01 -0.03 -0.04 1.99 1.91 2puzA1 GLU 325 HG2 0.00 0.08 -0.05 -0.04 2.34 2.32 2puzA1 GLU 325 HG3 0.00 0.05 -0.02 -0.04 2.34 2.33 2puzA1 ILE 326 H -0.00 0.14 0.16 -0.55 8.25 8.00 2puzA1 ILE 326 HA -0.01 0.33 1.03 -0.75 4.18 4.78 2puzA1 ILE 326 HB -0.00 -0.07 0.09 -0.04 1.89 1.86 2puzA1 ILE 326 HG12 -0.02 0.02 -0.14 -0.04 1.49 1.31 2puzA1 ILE 326 HG13 -0.01 0.08 -0.24 -0.04 1.21 0.99 2puzA1 ILE 326 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 2puzA1 ILE 326 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.74 2puzA1 ALA 327 H -0.00 0.71 0.40 -0.55 8.40 8.96 2puzA1 ALA 327 HA 0.00 0.15 0.94 -0.75 4.34 4.68 2puzA1 ALA 327 HB3 0.00 0.01 -0.15 -0.04 1.41 1.23 2puzA1 LEU 328 H 0.01 0.65 0.21 -0.55 8.37 8.69 2puzA1 LEU 328 HA 0.01 0.30 1.01 -0.75 4.35 4.92 2puzA1 LEU 328 HB2 0.00 0.01 -0.03 -0.04 1.64 1.58 2puzA1 LEU 328 HB3 -0.00 -0.02 -0.08 -0.04 1.64 1.49 2puzA1 LEU 328 HG 0.02 -0.02 -0.31 -0.04 1.64 1.29 2puzA1 LEU 328 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.84 2puzA1 LEU 328 HD23 0.08 0.03 0.03 -0.04 0.89 0.98 2puzA1 ALA 329 H -0.02 0.45 0.27 -0.55 8.40 8.55 2puzA1 ALA 329 HA 0.02 0.18 0.83 -0.75 4.34 4.62 2puzA1 ALA 329 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.34 2puzA1 THR 330 H 0.04 0.14 0.16 -0.55 8.28 8.07 2puzA1 THR 330 HA 0.02 0.10 0.51 -0.75 4.39 4.27 2puzA1 THR 330 HB 0.06 0.14 -0.04 -0.04 4.32 4.44 2puzA1 THR 330 HG23 0.03 0.02 -0.22 -0.04 1.22 1.01 2puzA1 ASP 331 H 0.10 0.33 0.04 -0.55 8.40 8.33 2puzA1 ASP 331 HA 0.37 0.12 0.16 -0.75 4.63 4.53 2puzA1 ASP 331 HB2 -0.14 -0.03 -0.20 -0.04 2.71 2.30 2puzA1 ASP 331 HB3 0.08 0.13 0.03 -0.04 2.70 2.89 2puzA1 CYS 332 H 0.15 -0.04 -0.24 -0.55 8.50 7.83 2puzA1 CYS 332 HA 0.13 0.20 0.43 -0.75 4.58 4.59 2puzA1 CYS 332 HB2 0.11 0.06 0.14 -0.04 2.97 3.24 2puzA1 CYS 332 HB3 0.16 -0.21 0.12 -0.04 2.97 3.01 2puzA1 ASN 333 H 0.09 0.55 0.22 -0.55 8.53 8.84 2puzA1 ASN 333 HA 0.08 0.32 0.48 -0.75 4.76 4.88 2puzA1 ASN 333 HB2 -0.01 -0.02 0.05 -0.04 2.88 2.86 2puzA1 ASN 333 HB3 0.03 0.07 -0.30 -0.04 2.79 2.54 2puzA1 ASN 333 HD21 0.04 -0.13 -0.10 -0.04 7.03 6.80 2puzA1 ASN 333 HD22 0.04 0.15 -0.09 -0.04 7.74 7.80 2puzA1 PRO 334 HA -0.34 0.15 0.47 -0.51 4.44 4.21 2puzA1 PRO 334 HB2 -0.46 -0.07 -0.15 -0.04 2.28 1.57 2puzA1 PRO 334 HB3 -1.50 0.19 -0.06 -0.04 2.02 0.61 2puzA1 PRO 334 HG2 -0.55 -0.11 -0.01 -0.04 2.03 1.33 2puzA1 PRO 334 HG3 -1.10 0.11 -0.04 -0.04 2.03 0.96 2puzA1 PRO 334 HD2 -0.27 0.04 0.13 -0.04 3.68 3.54 2puzA1 PRO 334 HD3 -1.43 0.35 0.05 -0.04 3.65 2.58 2puzA1 GLY 335 H -0.18 0.05 -0.16 -0.55 8.43 7.60 2puzA1 GLY 335 HA2 -0.06 0.23 0.78 -0.51 4.01 4.45 2puzA1 GLY 335 HA3 -0.07 -0.04 0.20 -0.51 4.01 3.59 2puzA1 THR 336 H -0.03 -0.00 -0.05 -0.55 8.28 7.65 2puzA1 THR 336 HA 0.03 0.34 0.98 -0.75 4.39 4.99 2puzA1 THR 336 HB 0.04 0.05 0.07 -0.04 4.32 4.44 2puzA1 THR 336 HG23 0.00 -0.02 -0.16 -0.04 1.22 1.01 2puzA1 SER 337 H 0.01 0.01 -0.26 -0.55 8.46 7.67 2puzA1 SER 337 HA 0.09 0.19 0.39 -0.75 4.49 4.42 2puzA1 SER 337 HB2 0.12 -0.00 -0.37 -0.04 3.95 3.65 2puzA1 SER 337 HB3 0.10 0.16 0.02 -0.04 3.93 4.17 2puzA1 PRO 338 HA 0.05 0.16 0.49 -0.51 4.44 4.63 2puzA1 PRO 338 HB2 -0.01 -0.01 0.14 -0.04 2.28 2.36 2puzA1 PRO 338 HB3 -0.03 0.06 0.07 -0.04 2.02 2.08 2puzA1 PRO 338 HG2 -0.02 0.02 -0.03 -0.04 2.03 1.96 2puzA1 PRO 338 HG3 -0.07 0.05 -0.04 -0.04 2.03 1.92 2puzA1 PRO 338 HD2 0.05 0.15 -0.16 -0.04 3.68 3.68 2puzA1 PRO 338 HD3 0.01 0.04 -0.31 -0.04 3.65 3.34 2puzA1 LEU 339 H 0.07 0.68 -0.16 -0.55 8.37 8.41 2puzA1 LEU 339 HA 0.03 0.12 0.74 -0.75 4.35 4.49 2puzA1 LEU 339 HB2 0.04 0.01 -0.12 -0.04 1.64 1.53 2puzA1 LEU 339 HB3 0.06 0.19 0.05 -0.04 1.64 1.89 2puzA1 LEU 339 HG 0.02 -0.10 -0.19 -0.04 1.64 1.32 2puzA1 LEU 339 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.89 2puzA1 LEU 339 HD23 -0.00 0.03 0.01 -0.04 0.89 0.88 2puzA1 THR 340 H 0.02 0.18 0.08 -0.55 8.28 8.01 2puzA1 THR 340 HA 0.04 0.20 0.89 -0.75 4.39 4.77 2puzA1 THR 340 HB 0.02 0.04 0.19 -0.04 4.32 4.53 2puzA1 THR 340 HG23 0.06 0.01 -0.20 -0.04 1.22 1.04 2puzA1 SER 341 H 0.01 0.16 -0.10 -0.55 8.46 7.99 2puzA1 SER 341 HA 0.02 0.29 0.88 -0.75 4.49 4.92 2puzA1 SER 341 HB2 0.00 0.17 -0.07 -0.04 3.95 4.02 2puzA1 SER 341 HB3 -0.01 -0.02 0.13 -0.04 3.93 3.99 2puzA1 LEU 342 H 0.03 0.33 0.11 -0.55 8.37 8.30 2puzA1 LEU 342 HA 0.01 0.08 0.56 -0.75 4.35 4.25 2puzA1 LEU 342 HB2 0.04 0.01 0.03 -0.04 1.64 1.67 2puzA1 LEU 342 HB3 0.05 0.11 0.01 -0.04 1.64 1.77 2puzA1 LEU 342 HG 0.02 0.04 -0.03 -0.04 1.64 1.64 2puzA1 LEU 342 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 2puzA1 LEU 342 HD23 0.04 0.08 -0.17 -0.04 0.89 0.80 2puzA1 LEU 343 H 0.03 0.09 0.00 -0.55 8.37 7.94 2puzA1 LEU 343 HA -0.04 0.19 0.51 -0.75 4.35 4.26 2puzA1 LEU 343 HB2 0.02 -0.12 0.16 -0.04 1.64 1.66 2puzA1 LEU 343 HB3 -0.02 0.15 0.06 -0.04 1.64 1.79 2puzA1 LEU 343 HG 0.12 -0.04 0.12 -0.04 1.64 1.80 2puzA1 LEU 343 HD13 0.17 0.04 0.14 -0.04 0.93 1.23 2puzA1 LEU 343 HD23 -0.19 0.03 0.07 -0.04 0.89 0.75 2puzA1 LEU 344 H -0.02 0.01 -0.23 -0.55 8.37 7.58 2puzA1 LEU 344 HA -0.06 0.15 0.46 -0.75 4.35 4.14 2puzA1 LEU 344 HB2 -0.04 -0.03 0.10 -0.04 1.64 1.63 2puzA1 LEU 344 HB3 -0.04 0.08 0.06 -0.04 1.64 1.69 2puzA1 LEU 344 HG -0.12 -0.00 -0.17 -0.04 1.64 1.31 2puzA1 LEU 344 HD13 -0.10 0.00 0.05 -0.04 0.93 0.84 2puzA1 LEU 344 HD23 -0.08 0.00 -0.02 -0.04 0.89 0.75 2puzA1 THR 345 H -0.04 0.17 -0.51 -0.55 8.28 7.35 2puzA1 THR 345 HA -0.08 -0.03 0.32 -0.75 4.39 3.85 2puzA1 THR 345 HB -0.02 0.24 0.11 -0.04 4.32 4.60 2puzA1 THR 345 HG23 -0.02 -0.04 -0.26 -0.04 1.22 0.85 2puzA1 MET 346 H -0.05 0.46 -0.29 -0.55 8.47 8.04 2puzA1 MET 346 HA -0.05 -0.01 0.45 -0.75 4.52 4.16 2puzA1 MET 346 HB2 -0.07 0.26 0.17 -0.04 2.15 2.47 2puzA1 MET 346 HB3 -0.07 -0.11 -0.04 -0.04 2.03 1.77 2puzA1 MET 346 HG2 -0.04 -0.01 -0.01 -0.04 2.63 2.53 2puzA1 MET 346 HG3 -0.04 0.14 0.05 -0.04 2.56 2.67 2puzA1 MET 346 HE3 -0.12 0.03 -0.05 -0.04 2.10 1.92 2puzA1 ASN 347 H -0.08 0.40 -0.13 -0.55 8.53 8.18 2puzA1 ASN 347 HA -0.07 0.14 0.50 -0.75 4.76 4.57 2puzA1 ASN 347 HB2 -0.08 0.26 0.14 -0.04 2.88 3.16 2puzA1 ASN 347 HB3 -0.09 -0.06 0.21 -0.04 2.79 2.80 2puzA1 ASN 347 HD21 -0.10 -0.11 -0.06 -0.04 7.03 6.71 2puzA1 ASN 347 HD22 -0.09 0.42 -0.04 -0.04 7.74 7.98 2puzA1 MET 348 H -0.12 0.56 -0.19 -0.55 8.47 8.17 2puzA1 MET 348 HA -0.16 0.03 0.50 -0.75 4.52 4.13 2puzA1 MET 348 HB2 -0.18 0.10 0.08 -0.04 2.15 2.11 2puzA1 MET 348 HB3 -0.25 -0.07 -0.01 -0.04 2.03 1.66 2puzA1 MET 348 HG2 -0.23 -0.01 -0.02 -0.04 2.63 2.33 2puzA1 MET 348 HG3 -0.17 0.21 -0.00 -0.04 2.56 2.56 2puzA1 MET 348 HE3 -0.49 0.02 -0.07 -0.04 2.10 1.52 2puzA1 GLY 349 H -0.14 0.52 -0.22 -0.55 8.43 8.04 2puzA1 GLY 349 HA2 -0.28 -0.04 0.40 -0.51 4.01 3.58 2puzA1 GLY 349 HA3 -0.07 0.08 0.29 -0.51 4.01 3.80 2puzA1 ALA 350 H -0.08 0.49 -0.27 -0.55 8.40 7.99 2puzA1 ALA 350 HA -0.02 0.07 0.54 -0.75 4.34 4.18 2puzA1 ALA 350 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 2puzA1 THR 351 H -0.08 0.72 0.06 -0.55 8.28 8.42 2puzA1 THR 351 HA -0.03 0.03 0.40 -0.75 4.39 4.03 2puzA1 THR 351 HB -0.09 -0.07 0.17 -0.04 4.32 4.29 2puzA1 THR 351 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.06 2puzA1 LEU 352 H -0.19 0.64 0.06 -0.55 8.37 8.33 2puzA1 LEU 352 HA -0.00 0.14 0.68 -0.75 4.35 4.41 2puzA1 LEU 352 HB2 -0.67 0.05 0.08 -0.04 1.64 1.06 2puzA1 LEU 352 HB3 -0.15 -0.02 0.02 -0.04 1.64 1.46 2puzA1 LEU 352 HG -0.13 -0.04 0.09 -0.04 1.64 1.52 2puzA1 LEU 352 HD13 0.06 -0.03 -0.01 -0.04 0.93 0.91 2puzA1 LEU 352 HD23 0.11 0.01 -0.08 -0.04 0.89 0.89 2puzA1 PHE 353 H -0.16 0.30 -0.10 -0.55 8.34 7.82 2puzA1 PHE 353 HA -0.15 0.19 0.88 -0.75 4.62 4.79 2puzA1 PHE 353 HB2 -0.10 0.19 0.15 -0.04 3.15 3.34 2puzA1 PHE 353 HB3 -0.12 -0.08 0.13 -0.04 3.06 2.95 2puzA1 PHE 353 HD2 -0.26 0.12 -0.24 -0.04 7.28 6.87 2puzA1 PHE 353 HE2 -1.04 -0.04 -0.15 -0.04 7.38 6.10 2puzA1 PHE 353 HZ -0.26 -0.06 -0.16 -0.04 7.32 6.80 2puzA1 ARG 354 H 0.02 0.24 -0.40 -0.55 8.46 7.77 2puzA1 ARG 354 HA 0.01 0.31 0.35 -0.75 4.34 4.26 2puzA1 ARG 354 HB2 0.02 0.05 0.08 -0.04 1.90 2.01 2puzA1 ARG 354 HB3 0.01 -0.10 0.15 -0.04 1.80 1.82 2puzA1 ARG 354 HG2 0.03 0.01 -0.35 -0.04 1.67 1.32 2puzA1 ARG 354 HG3 0.02 -0.09 -0.06 -0.04 1.67 1.50 2puzA1 ARG 354 HD2 0.02 0.13 -0.19 -0.04 3.22 3.13 2puzA1 ARG 354 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.14 2puzA1 MET 355 H 0.03 0.40 -0.10 -0.55 8.47 8.25 2puzA1 MET 355 HA 0.01 0.04 0.56 -0.75 4.52 4.38 2puzA1 MET 355 HB2 0.02 -0.00 -0.28 -0.04 2.15 1.84 2puzA1 MET 355 HB3 0.01 -0.08 -0.14 -0.04 2.03 1.77 2puzA1 MET 355 HG2 0.03 -0.03 -0.07 -0.04 2.63 2.51 2puzA1 MET 355 HG3 0.09 0.11 -0.16 -0.04 2.56 2.56 2puzA1 MET 355 HE3 0.02 -0.01 -0.26 -0.04 2.10 1.81 2puzA1 THR 356 H -0.01 0.08 0.13 -0.55 8.28 7.94 2puzA1 THR 356 HA -0.02 0.20 0.39 -0.75 4.39 4.21 2puzA1 THR 356 HB -0.02 -0.08 0.15 -0.04 4.32 4.33 2puzA1 THR 356 HG23 -0.01 0.06 0.07 -0.04 1.22 1.30 2puzA1 VAL 357 H -0.04 0.19 0.14 -0.55 8.24 7.98 2puzA1 VAL 357 HA -0.05 0.17 0.36 -0.75 4.13 3.85 2puzA1 VAL 357 HB -0.06 -0.04 0.13 -0.04 2.12 2.10 2puzA1 VAL 357 HG13 -0.11 -0.00 -0.16 -0.04 0.97 0.66 2puzA1 VAL 357 HG23 -0.06 0.03 0.06 -0.04 0.95 0.94 2puzA1 GLU 358 H -0.04 0.09 -0.14 -0.55 8.60 7.97 2puzA1 GLU 358 HA -0.05 0.08 0.35 -0.75 4.29 3.92 2puzA1 GLU 358 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.05 2puzA1 GLU 358 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.96 2puzA1 GLU 358 HG2 -0.02 0.07 -0.35 -0.04 2.34 2.00 2puzA1 GLU 358 HG3 -0.02 -0.00 -0.14 -0.04 2.34 2.13 2puzA1 GLU 359 H -0.02 0.03 -0.35 -0.55 8.60 7.71 2puzA1 GLU 359 HA -0.01 0.11 0.39 -0.75 4.29 4.02 2puzA1 GLU 359 HB2 -0.01 0.06 0.03 -0.04 2.09 2.13 2puzA1 GLU 359 HB3 -0.01 0.07 -0.02 -0.04 1.99 2.00 2puzA1 GLU 359 HG2 -0.01 0.09 0.02 -0.04 2.34 2.40 2puzA1 GLU 359 HG3 -0.01 -0.13 0.04 -0.04 2.34 2.20 2puzA1 CYS 360 H -0.03 0.51 -0.28 -0.55 8.50 8.15 2puzA1 CYS 360 HA -0.02 0.05 0.37 -0.75 4.58 4.23 2puzA1 CYS 360 HB2 -0.05 0.03 0.06 -0.04 2.97 2.97 2puzA1 CYS 360 HB3 -0.05 -0.03 -0.04 -0.04 2.97 2.81 2puzA1 LEU 361 H -0.05 0.50 -0.13 -0.55 8.37 8.14 2puzA1 LEU 361 HA -0.06 0.08 0.42 -0.75 4.35 4.03 2puzA1 LEU 361 HB2 -0.06 0.03 0.11 -0.04 1.64 1.68 2puzA1 LEU 361 HB3 -0.06 0.02 -0.01 -0.04 1.64 1.55 2puzA1 LEU 361 HG -0.11 0.08 -0.02 -0.04 1.64 1.54 2puzA1 LEU 361 HD13 -0.15 -0.05 -0.15 -0.04 0.93 0.54 2puzA1 LEU 361 HD23 -0.17 0.02 -0.06 -0.04 0.89 0.64 2puzA1 THR 362 H -0.02 0.47 -0.19 -0.55 8.28 7.99 2puzA1 THR 362 HA 0.00 0.01 0.54 -0.75 4.39 4.19 2puzA1 THR 362 HB -0.01 0.11 0.15 -0.04 4.32 4.53 2puzA1 THR 362 HG23 0.00 -0.02 0.05 -0.04 1.22 1.21 2puzA1 ALA 363 H -0.01 0.42 -0.28 -0.55 8.40 7.99 2puzA1 ALA 363 HA 0.00 0.16 0.56 -0.75 4.34 4.31 2puzA1 ALA 363 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 2puzA1 THR 364 H 0.00 0.31 -0.45 -0.55 8.28 7.59 2puzA1 THR 364 HA 0.02 0.26 1.08 -0.75 4.39 5.00 2puzA1 THR 364 HB 0.03 -0.12 0.24 -0.04 4.32 4.42 2puzA1 THR 364 HG23 0.00 0.04 -0.03 -0.04 1.22 1.18 2puzA1 THR 365 H 0.02 0.22 -0.23 -0.55 8.28 7.74 2puzA1 THR 365 HA 0.05 0.25 1.04 -0.75 4.39 4.97 2puzA1 THR 365 HB 0.05 0.25 0.20 -0.04 4.32 4.78 2puzA1 THR 365 HG23 0.07 0.02 -0.14 -0.04 1.22 1.13 2puzA1 ARG 366 H 0.02 0.14 0.31 -0.55 8.46 8.38 2puzA1 ARG 366 HA 0.02 0.12 0.46 -0.75 4.34 4.19 2puzA1 ARG 366 HB2 0.02 0.13 0.26 -0.04 1.90 2.26 2puzA1 ARG 366 HB3 0.01 -0.08 0.23 -0.04 1.80 1.92 2puzA1 ARG 366 HG2 0.01 -0.06 -0.12 -0.04 1.67 1.46 2puzA1 ARG 366 HG3 0.01 0.02 0.06 -0.04 1.67 1.72 2puzA1 ARG 366 HD2 0.01 -0.07 0.06 -0.04 3.22 3.18 2puzA1 ARG 366 HD3 0.01 0.40 0.14 -0.04 3.22 3.73 2puzA1 ASN 367 H 0.01 0.49 0.10 -0.55 8.53 8.58 2puzA1 ASN 367 HA 0.01 0.08 0.44 -0.75 4.76 4.53 2puzA1 ASN 367 HB2 0.01 0.11 0.00 -0.04 2.88 2.96 2puzA1 ASN 367 HB3 0.00 -0.05 -0.24 -0.04 2.79 2.47 2puzA1 ASN 367 HD21 -0.00 -0.07 0.01 -0.04 7.03 6.93 2puzA1 ASN 367 HD22 0.00 0.47 0.03 -0.04 7.74 8.20 2puzA1 ALA 368 H 0.02 0.15 -0.59 -0.55 8.40 7.43 2puzA1 ALA 368 HA 0.01 0.02 0.41 -0.75 4.34 4.02 2puzA1 ALA 368 HB3 0.02 0.07 -0.10 -0.04 1.41 1.36 2puzA1 ALA 369 H 0.02 0.59 -0.15 -0.55 8.40 8.31 2puzA1 ALA 369 HA 0.02 0.02 0.25 -0.75 4.34 3.87 2puzA1 ALA 369 HB3 0.02 0.05 -0.10 -0.04 1.41 1.34 2puzA1 LYS 370 H 0.01 0.50 -0.24 -0.55 8.42 8.14 2puzA1 LYS 370 HA 0.00 -0.10 0.43 -0.75 4.32 3.90 2puzA1 LYS 370 HB2 0.01 0.04 0.12 -0.04 1.87 1.99 2puzA1 LYS 370 HB3 0.01 0.09 0.11 -0.04 1.79 1.96 2puzA1 LYS 370 HG2 0.00 0.10 -0.09 -0.04 1.46 1.43 2puzA1 LYS 370 HG3 0.00 -0.05 0.10 -0.04 1.46 1.46 2puzA1 LYS 370 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 2puzA1 LYS 370 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 2puzA1 LYS 370 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 2puzA1 LYS 370 HE3 0.00 0.11 0.00 -0.04 2.99 3.07 2puzA1 ALA 371 H 0.01 0.39 -0.37 -0.55 8.40 7.88 2puzA1 ALA 371 HA 0.00 0.16 0.32 -0.75 4.34 4.07 2puzA1 ALA 371 HB3 0.01 0.01 0.01 -0.04 1.41 1.39 2puzA1 LEU 372 H 0.00 0.27 -0.70 -0.55 8.37 7.40 2puzA1 LEU 372 HA -0.01 0.14 0.74 -0.75 4.35 4.46 2puzA1 LEU 372 HB2 0.01 0.04 -0.03 -0.04 1.64 1.62 2puzA1 LEU 372 HB3 0.00 -0.04 0.00 -0.04 1.64 1.56 2puzA1 LEU 372 HG 0.00 0.10 -0.19 -0.04 1.64 1.52 2puzA1 LEU 372 HD13 0.01 -0.04 -0.26 -0.04 0.93 0.60 2puzA1 LEU 372 HD23 -0.02 0.02 -0.15 -0.04 0.89 0.71 2puzA1 GLY 373 H -0.00 0.44 -0.19 -0.55 8.43 8.14 2puzA1 GLY 373 HA2 -0.00 0.02 0.38 -0.51 4.01 3.90 2puzA1 GLY 373 HA3 -0.00 0.10 0.50 -0.51 4.01 4.10 2puzA1 LEU 374 H 0.01 0.63 -0.05 -0.55 8.37 8.42 2puzA1 LEU 374 HA 0.01 0.23 0.91 -0.75 4.35 4.75 2puzA1 LEU 374 HB2 0.01 0.02 -0.04 -0.04 1.64 1.59 2puzA1 LEU 374 HB3 0.02 -0.10 0.10 -0.04 1.64 1.61 2puzA1 LEU 374 HG 0.01 0.21 -0.44 -0.04 1.64 1.38 2puzA1 LEU 374 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 2puzA1 LEU 374 HD23 0.01 0.01 -0.06 -0.04 0.89 0.82 2puzA1 LEU 375 H 0.01 0.17 -0.17 -0.55 8.37 7.82 2puzA1 LEU 375 HA 0.01 0.26 0.40 -0.75 4.35 4.26 2puzA1 LEU 375 HB2 0.01 -0.04 0.01 -0.04 1.64 1.58 2puzA1 LEU 375 HB3 0.00 0.01 0.02 -0.04 1.64 1.63 2puzA1 LEU 375 HG 0.01 0.01 -0.13 -0.04 1.64 1.49 2puzA1 LEU 375 HD13 0.01 0.07 0.10 -0.04 0.93 1.07 2puzA1 LEU 375 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 2puzA1 ALA 376 H 0.00 0.11 -0.24 -0.55 8.40 7.72 2puzA1 ALA 376 HA 0.00 0.09 0.41 -0.75 4.34 4.09 2puzA1 ALA 376 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 2puzA1 GLU 377 H 0.01 0.22 -0.58 -0.55 8.60 7.70 2puzA1 GLU 377 HA -0.00 0.19 0.91 -0.75 4.29 4.64 2puzA1 GLU 377 HB2 0.00 -0.02 -0.01 -0.04 2.09 2.02 2puzA1 GLU 377 HB3 0.01 0.09 0.12 -0.04 1.99 2.16 2puzA1 GLU 377 HG2 0.00 -0.00 -0.01 -0.04 2.34 2.29 2puzA1 GLU 377 HG3 -0.00 -0.04 -0.19 -0.04 2.34 2.07 2puzA1 THR 378 H 0.01 0.58 0.21 -0.55 8.28 8.53 2puzA1 THR 378 HA 0.01 0.11 0.66 -0.75 4.39 4.41 2puzA1 THR 378 HB 0.01 0.08 -0.15 -0.04 4.32 4.22 2puzA1 THR 378 HG23 0.03 0.00 -0.16 -0.04 1.22 1.06 2puzA1 GLY 379 H 0.04 0.16 0.16 -0.55 8.43 8.23 2puzA1 GLY 379 HA2 0.04 0.05 0.28 -0.51 4.01 3.87 2puzA1 GLY 379 HA3 0.03 0.16 0.68 -0.51 4.01 4.37 2puzA1 THR 380 H 0.02 0.25 -0.11 -0.55 8.28 7.89 2puzA1 THR 380 HA 0.03 0.17 0.64 -0.75 4.39 4.48 2puzA1 THR 380 HB 0.01 0.13 -0.10 -0.04 4.32 4.32 2puzA1 THR 380 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 2puzA1 LEU 381 H 0.01 0.46 0.16 -0.55 8.37 8.45 2puzA1 LEU 381 HA -0.01 0.14 0.66 -0.75 4.35 4.38 2puzA1 LEU 381 HB2 -0.05 -0.07 0.19 -0.04 1.64 1.67 2puzA1 LEU 381 HB3 -0.10 -0.03 -0.01 -0.04 1.64 1.46 2puzA1 LEU 381 HG 0.02 0.06 -0.08 -0.04 1.64 1.60 2puzA1 LEU 381 HD13 -0.07 -0.03 -0.32 -0.04 0.93 0.47 2puzA1 LEU 381 HD23 0.01 0.02 -0.23 -0.04 0.89 0.65 2puzA1 GLU 382 H -0.02 0.46 -0.03 -0.55 8.60 8.47 2puzA1 GLU 382 HA -0.06 0.11 0.77 -0.75 4.29 4.36 2puzA1 GLU 382 HB2 -0.01 0.07 -0.10 -0.04 2.09 2.01 2puzA1 GLU 382 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.97 2puzA1 GLU 382 HG2 -0.03 0.01 -0.11 -0.04 2.34 2.17 2puzA1 GLU 382 HG3 -0.01 -0.07 -0.51 -0.04 2.34 1.71 2puzA1 ALA 383 H -0.04 0.07 0.06 -0.55 8.40 7.96 2puzA1 ALA 383 HA 0.00 0.17 0.24 -0.75 4.34 4.00 2puzA1 ALA 383 HB3 0.02 -0.01 0.05 -0.04 1.41 1.44 2puzA1 GLY 384 H 0.02 0.70 0.31 -0.55 8.43 8.92 2puzA1 GLY 384 HA2 0.01 -0.04 0.41 -0.51 4.01 3.88 2puzA1 GLY 384 HA3 0.01 0.11 0.72 -0.51 4.01 4.34 2puzA1 LYS 385 H 0.00 0.33 -0.32 -0.55 8.42 7.87 2puzA1 LYS 385 HA -0.00 0.21 0.62 -0.75 4.32 4.39 2puzA1 LYS 385 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 2puzA1 LYS 385 HB3 0.00 0.00 0.04 -0.04 1.79 1.79 2puzA1 LYS 385 HG2 0.00 0.17 -0.22 -0.04 1.46 1.37 2puzA1 LYS 385 HG3 -0.00 -0.02 -0.17 -0.04 1.46 1.23 2puzA1 LYS 385 HD2 0.00 -0.04 -0.08 -0.04 1.69 1.53 2puzA1 LYS 385 HD3 0.01 -0.06 -0.27 -0.04 1.68 1.31 2puzA1 LYS 385 HE2 0.00 0.09 -0.03 -0.04 2.99 3.01 2puzA1 LYS 385 HE3 0.00 -0.13 -0.10 -0.04 2.99 2.72 2puzA1 SER 386 H -0.02 0.70 0.40 -0.55 8.46 9.00 2puzA1 SER 386 HA -0.06 0.16 0.64 -0.75 4.49 4.49 2puzA1 SER 386 HB2 -0.06 0.09 0.23 -0.04 3.95 4.17 2puzA1 SER 386 HB3 -0.06 -0.08 0.22 -0.04 3.93 3.97 2puzA1 ALA 387 H -0.07 0.68 0.17 -0.55 8.40 8.64 2puzA1 ALA 387 HA 0.07 0.13 0.34 -0.75 4.34 4.13 2puzA1 ALA 387 HB3 0.01 -0.01 -0.26 -0.04 1.41 1.11 2puzA1 ASP 388 H 0.01 0.61 0.05 -0.55 8.40 8.52 2puzA1 ASP 388 HA -0.19 0.28 0.99 -0.75 4.63 4.95 2puzA1 ASP 388 HB2 0.03 -0.05 0.22 -0.04 2.71 2.87 2puzA1 ASP 388 HB3 0.07 0.05 0.09 -0.04 2.70 2.88 2puzA1 PHE 389 H -0.57 0.52 0.27 -0.55 8.34 8.00 2puzA1 PHE 389 HA -0.04 0.01 0.81 -0.75 4.62 4.65 2puzA1 PHE 389 HB2 -0.10 0.13 -0.04 -0.04 3.15 3.10 2puzA1 PHE 389 HB3 -0.10 0.04 -0.27 -0.04 3.06 2.68 2puzA1 PHE 389 HD2 -0.26 -0.00 -0.48 -0.04 7.28 6.50 2puzA1 PHE 389 HE2 -0.81 -0.01 -0.26 -0.04 7.38 6.26 2puzA1 PHE 389 HZ -2.85 0.02 -0.24 -0.04 7.32 4.21 2puzA1 ALA 390 H 0.16 0.73 0.16 -0.55 8.40 8.90 2puzA1 ALA 390 HA -0.25 0.20 1.15 -0.75 4.34 4.69 2puzA1 ALA 390 HB3 -0.41 0.02 0.02 -0.04 1.41 1.00 2puzA1 ILE 391 H -0.27 0.72 0.38 -0.55 8.25 8.54 2puzA1 ILE 391 HA 0.07 0.28 0.96 -0.75 4.18 4.73 2puzA1 ILE 391 HB 0.12 -0.12 0.16 -0.04 1.89 2.01 2puzA1 ILE 391 HG12 0.13 0.03 -0.20 -0.04 1.49 1.42 2puzA1 ILE 391 HG13 0.12 -0.01 -0.20 -0.04 1.21 1.07 2puzA1 ILE 391 HG23 0.22 0.02 -0.11 -0.04 0.93 1.02 2puzA1 ILE 391 HD13 0.29 -0.00 -0.16 -0.04 0.88 0.97 2puzA1 TRP 392 H 0.38 0.80 0.34 -0.55 7.97 8.94 2puzA1 TRP 392 HA 0.15 0.14 1.13 -0.75 4.62 5.29 2puzA1 TRP 392 HB2 0.16 -0.09 -0.06 -0.04 3.23 3.20 2puzA1 TRP 392 HB3 0.11 0.00 -0.12 -0.04 3.23 3.18 2puzA1 TRP 392 HD1 0.16 0.04 -0.25 -0.04 7.22 7.13 2puzA1 TRP 392 HE1 0.08 0.05 -0.11 -0.04 10.20 10.17 2puzA1 TRP 392 HE3 0.06 -0.02 -0.46 -0.04 7.59 7.13 2puzA1 TRP 392 HZ2 0.03 0.04 -0.05 -0.04 7.44 7.42 2puzA1 TRP 392 HZ3 0.01 -0.06 -0.06 -0.04 7.13 6.98 2puzA1 TRP 392 HH2 0.01 0.31 0.05 -0.04 7.19 7.52 2puzA1 ASP 393 H 0.39 0.77 0.19 -0.55 8.40 9.20 2puzA1 ASP 393 HA 0.18 0.15 0.78 -0.75 4.63 4.98 2puzA1 ASP 393 HB2 0.23 0.11 0.23 -0.04 2.71 3.24 2puzA1 ASP 393 HB3 0.17 -0.06 0.18 -0.04 2.70 2.96 2puzA1 ILE 394 H 0.30 0.34 -0.15 -0.55 8.25 8.19 2puzA1 ILE 394 HA 0.13 0.19 0.79 -0.75 4.18 4.53 2puzA1 ILE 394 HB -0.04 -0.12 0.07 -0.04 1.89 1.76 2puzA1 ILE 394 HG12 0.28 -0.01 -0.23 -0.04 1.49 1.49 2puzA1 ILE 394 HG13 0.09 0.01 -0.40 -0.04 1.21 0.87 2puzA1 ILE 394 HG23 0.08 0.00 -0.28 -0.04 0.93 0.70 2puzA1 ILE 394 HD13 -0.33 0.03 -0.33 -0.04 0.88 0.22 2puzA1 GLU 395 H 0.04 0.07 0.17 -0.55 8.60 8.34 2puzA1 GLU 395 HA 0.26 0.27 0.82 -0.75 4.29 4.89 2puzA1 GLU 395 HB2 0.03 -0.04 0.02 -0.04 2.09 2.06 2puzA1 GLU 395 HB3 0.10 0.03 0.10 -0.04 1.99 2.18 2puzA1 GLU 395 HG2 0.06 -0.05 -0.03 -0.04 2.34 2.28 2puzA1 GLU 395 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 2puzA1 ARG 396 H -0.13 0.06 0.10 -0.55 8.46 7.95 2puzA1 ARG 396 HA -0.51 0.26 0.63 -0.75 4.34 3.97 2puzA1 ARG 396 HB2 -0.16 -0.05 -0.01 -0.04 1.90 1.65 2puzA1 ARG 396 HB3 -0.23 -0.13 0.01 -0.04 1.80 1.40 2puzA1 ARG 396 HG2 -0.07 -0.01 0.04 -0.04 1.67 1.59 2puzA1 ARG 396 HG3 0.01 0.38 -0.14 -0.04 1.67 1.88 2puzA1 ARG 396 HD2 -0.10 -0.05 -0.06 -0.04 3.22 2.97 2puzA1 ARG 396 HD3 -0.03 0.04 -0.04 -0.04 3.22 3.14 2puzA1 PRO 397 HA -0.53 0.13 0.38 -0.51 4.44 3.91 2puzA1 PRO 397 HB2 -0.39 -0.03 0.02 -0.04 2.28 1.83 2puzA1 PRO 397 HB3 -0.39 0.12 0.03 -0.04 2.02 1.73 2puzA1 PRO 397 HG2 -0.91 0.05 0.01 -0.04 2.03 1.15 2puzA1 PRO 397 HG3 -1.41 0.11 -0.04 -0.04 2.03 0.65 2puzA1 PRO 397 HD2 -0.70 0.09 0.17 -0.04 3.68 3.20 2puzA1 PRO 397 HD3 -2.00 0.23 0.08 -0.04 3.65 1.92 2puzA1 ALA 398 H -0.28 0.13 -0.26 -0.55 8.40 7.45 2puzA1 ALA 398 HA -0.15 0.06 0.32 -0.75 4.34 3.81 2puzA1 ALA 398 HB3 -0.15 0.03 0.02 -0.04 1.41 1.27 2puzA1 GLU 399 H -0.19 0.39 -0.48 -0.55 8.60 7.77 2puzA1 GLU 399 HA 0.10 0.01 0.38 -0.75 4.29 4.02 2puzA1 GLU 399 HB2 -0.11 0.15 0.12 -0.04 2.09 2.21 2puzA1 GLU 399 HB3 0.02 0.05 0.01 -0.04 1.99 2.03 2puzA1 GLU 399 HG2 -0.01 0.05 0.05 -0.04 2.34 2.38 2puzA1 GLU 399 HG3 -0.12 -0.07 0.06 -0.04 2.34 2.17 2puzA1 LEU 400 H -0.24 0.54 -0.20 -0.55 8.37 7.92 2puzA1 LEU 400 HA -0.22 0.06 0.40 -0.75 4.35 3.84 2puzA1 LEU 400 HB2 -0.36 0.06 0.02 -0.04 1.64 1.33 2puzA1 LEU 400 HB3 -0.49 -0.00 0.06 -0.04 1.64 1.17 2puzA1 LEU 400 HG -0.53 -0.03 0.04 -0.04 1.64 1.07 2puzA1 LEU 400 HD13 -1.15 0.00 -0.05 -0.04 0.93 -0.31 2puzA1 LEU 400 HD23 -0.91 -0.01 -0.11 -0.04 0.89 -0.17 2puzA1 VAL 401 H -0.09 0.29 -0.35 -0.55 8.24 7.54 2puzA1 VAL 401 HA -0.08 0.17 0.74 -0.75 4.13 4.20 2puzA1 VAL 401 HB -0.05 0.01 0.05 -0.04 2.12 2.08 2puzA1 VAL 401 HG13 -0.05 -0.00 -0.20 -0.04 0.97 0.68 2puzA1 VAL 401 HG23 -0.11 -0.01 -0.13 -0.04 0.95 0.66 2puzA1 TYR 402 H 0.07 0.35 0.09 -0.55 8.29 8.26 2puzA1 TYR 402 HA -0.07 0.04 0.43 -0.75 4.56 4.21 2puzA1 TYR 402 HB2 -0.08 -0.07 0.02 -0.04 3.06 2.89 2puzA1 TYR 402 HB3 -0.09 -0.02 0.11 -0.04 2.98 2.94 2puzA1 TYR 402 HD2 -0.07 -0.00 -0.01 -0.04 7.15 7.03 2puzA1 TYR 402 HE2 -0.07 -0.00 -0.05 -0.04 6.85 6.69 2puzA1 ARG 403 H -0.06 0.35 -0.08 -0.55 8.46 8.11 2puzA1 ARG 403 HA -0.53 0.08 0.49 -0.75 4.34 3.63 2puzA1 ARG 403 HB2 -0.01 0.06 -0.04 -0.04 1.90 1.87 2puzA1 ARG 403 HB3 -0.09 -0.04 -0.10 -0.04 1.80 1.54 2puzA1 ARG 403 HG2 -0.38 -0.01 -0.04 -0.04 1.67 1.19 2puzA1 ARG 403 HG3 0.02 0.05 0.04 -0.04 1.67 1.75 2puzA1 ARG 403 HD2 -0.03 0.00 -0.09 -0.04 3.22 3.06 2puzA1 ARG 403 HD3 -0.53 0.01 -0.07 -0.04 3.22 2.59 2puzA1 ILE 404 H -0.17 0.19 0.06 -0.55 8.25 7.79 2puzA1 ILE 404 HA -0.07 0.15 0.90 -0.75 4.18 4.40 2puzA1 ILE 404 HB -0.08 -0.01 0.14 -0.04 1.89 1.90 2puzA1 ILE 404 HG12 -0.11 0.08 -0.16 -0.04 1.49 1.25 2puzA1 ILE 404 HG13 -0.18 0.00 -0.14 -0.04 1.21 0.85 2puzA1 ILE 404 HG23 -0.07 -0.00 -0.08 -0.04 0.93 0.74 2puzA1 ILE 404 HD13 -0.09 -0.00 -0.01 -0.04 0.88 0.73 2puzA1 GLY 405 H -0.01 0.13 0.05 -0.55 8.43 8.05 2puzA1 GLY 405 HA2 0.01 -0.03 0.29 -0.51 4.01 3.77 2puzA1 GLY 405 HA3 0.02 0.11 0.45 -0.51 4.01 4.08 2puzA1 PHE 406 H 0.11 0.17 -0.07 -0.55 8.34 8.00 2puzA1 PHE 406 HA 0.01 0.20 0.74 -0.75 4.62 4.82 2puzA1 PHE 406 HB2 -0.03 0.05 -0.30 -0.04 3.15 2.83 2puzA1 PHE 406 HB3 -0.02 -0.03 -0.16 -0.04 3.06 2.81 2puzA1 PHE 406 HD2 0.02 0.03 -0.10 -0.04 7.28 7.19 2puzA1 PHE 406 HE2 0.05 0.02 -0.05 -0.04 7.38 7.36 2puzA1 PHE 406 HZ 0.05 0.03 -0.04 -0.04 7.32 7.32 2puzA1 ASN 407 H -0.95 0.23 0.03 -0.55 8.53 7.30 2puzA1 ASN 407 HA 0.00 0.20 0.95 -0.75 4.76 5.15 2puzA1 ASN 407 HB2 -0.08 -0.03 -0.11 -0.04 2.88 2.63 2puzA1 ASN 407 HB3 -0.18 0.03 0.18 -0.04 2.79 2.79 2puzA1 ASN 407 HD21 -0.00 0.60 -0.07 -0.04 7.03 7.51 2puzA1 ASN 407 HD22 -0.03 -0.07 -0.06 -0.04 7.74 7.54 2puzA1 PRO 408 HA 0.10 0.22 0.61 -0.51 4.44 4.86 2puzA1 PRO 408 HB2 0.36 -0.05 0.04 -0.04 2.28 2.59 2puzA1 PRO 408 HB3 0.49 0.04 -0.00 -0.04 2.02 2.50 2puzA1 PRO 408 HG2 0.45 0.01 -0.15 -0.04 2.03 2.29 2puzA1 PRO 408 HG3 0.16 0.01 -0.12 -0.04 2.03 2.04 2puzA1 PRO 408 HD2 0.23 0.14 0.11 -0.04 3.68 4.11 2puzA1 PRO 408 HD3 0.24 0.11 -0.22 -0.04 3.65 3.73 2puzA1 LEU 409 H 0.19 0.08 -0.46 -0.55 8.37 7.63 2puzA1 LEU 409 HA -0.12 -0.00 0.42 -0.75 4.35 3.90 2puzA1 LEU 409 HB2 -0.13 -0.04 -0.01 -0.04 1.64 1.42 2puzA1 LEU 409 HB3 -0.08 0.10 0.03 -0.04 1.64 1.66 2puzA1 LEU 409 HG -0.27 -0.03 -0.40 -0.04 1.64 0.90 2puzA1 LEU 409 HD13 -1.02 0.03 -0.15 -0.04 0.93 -0.25 2puzA1 LEU 409 HD23 -0.19 -0.03 -0.22 -0.04 0.89 0.41 2puzA1 HIS 410 H -0.07 0.65 0.48 -0.55 8.41 8.92 2puzA1 HIS 410 HA 0.00 0.15 0.80 -0.75 4.63 4.83 2puzA1 HIS 410 HB2 0.07 -0.05 -0.12 -0.04 3.26 3.13 2puzA1 HIS 410 HB3 0.00 0.04 -0.12 -0.04 3.20 3.08 2puzA1 HIS 410 HD2 0.08 -0.05 -0.14 -0.04 6.97 6.81 2puzA1 HIS 410 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.70 2puzA1 ALA 411 H -0.15 0.40 0.33 -0.55 8.40 8.43 2puzA1 ALA 411 HA -0.19 0.08 0.57 -0.75 4.34 4.04 2puzA1 ALA 411 HB3 -0.15 0.04 -0.10 -0.04 1.41 1.16 2puzA1 ARG 412 H -0.14 0.00 0.20 -0.55 8.46 7.96 2puzA1 ARG 412 HA -0.23 0.26 1.11 -0.75 4.34 4.72 2puzA1 ARG 412 HB2 -0.19 0.02 0.02 -0.04 1.90 1.71 2puzA1 ARG 412 HB3 -0.13 -0.16 0.17 -0.04 1.80 1.64 2puzA1 ARG 412 HG2 -0.11 -0.00 -0.28 -0.04 1.67 1.24 2puzA1 ARG 412 HG3 -0.15 0.06 -0.02 -0.04 1.67 1.52 2puzA1 ARG 412 HD2 -0.10 0.12 -0.39 -0.04 3.22 2.81 2puzA1 ARG 412 HD3 -0.12 -0.06 -0.03 -0.04 3.22 2.97 2puzA1 ILE 413 H -0.39 0.82 0.34 -0.55 8.25 8.47 2puzA1 ILE 413 HA -0.26 0.21 0.88 -0.75 4.18 4.26 2puzA1 ILE 413 HB -1.94 -0.06 0.08 -0.04 1.89 -0.07 2puzA1 ILE 413 HG12 -0.45 -0.06 -0.34 -0.04 1.49 0.60 2puzA1 ILE 413 HG13 -1.15 -0.00 -0.24 -0.04 1.21 -0.23 2puzA1 ILE 413 HG23 -0.83 0.02 -0.46 -0.04 0.93 -0.37 2puzA1 ILE 413 HD13 0.08 0.02 -0.28 -0.04 0.88 0.65 2puzA1 PHE 414 H -0.04 0.71 0.20 -0.55 8.34 8.66 2puzA1 PHE 414 HA -0.18 0.09 1.01 -0.75 4.62 4.79 2puzA1 PHE 414 HB2 -0.12 0.02 -0.08 -0.04 3.15 2.93 2puzA1 PHE 414 HB3 -0.10 0.02 0.11 -0.04 3.06 3.06 2puzA1 PHE 414 HD2 -0.07 -0.04 -0.06 -0.04 7.28 7.08 2puzA1 PHE 414 HE2 -0.03 0.02 -0.09 -0.04 7.38 7.24 2puzA1 PHE 414 HZ -0.03 0.03 -0.30 -0.04 7.32 6.98 2puzA1 LYS 415 H -0.45 0.15 -0.12 -0.55 8.42 7.45 2puzA1 LYS 415 HA -0.31 0.04 0.30 -0.75 4.32 3.60 2puzA1 LYS 415 HB2 -0.44 0.19 0.00 -0.04 1.87 1.58 2puzA1 LYS 415 HB3 -0.27 0.02 0.25 -0.04 1.79 1.75 2puzA1 LYS 415 HG2 -0.55 0.01 0.02 -0.04 1.46 0.90 2puzA1 LYS 415 HG3 -1.88 -0.06 -0.21 -0.04 1.46 -0.74 2puzA1 LYS 415 HD2 -0.33 0.02 -0.06 -0.04 1.69 1.28 2puzA1 LYS 415 HD3 -0.23 0.02 0.01 -0.04 1.68 1.44 2puzA1 LYS 415 HE2 -0.26 -0.01 -0.07 -0.04 2.99 2.61 2puzA1 LYS 415 HE3 -0.07 0.02 -0.02 -0.04 2.99 2.88 2puzA1 GLY 416 H -0.24 0.61 -0.17 -0.55 8.43 8.09 2puzA1 GLY 416 HA2 -0.07 -0.02 0.14 -0.51 4.01 3.55 2puzA1 GLY 416 HA3 0.02 -0.01 0.34 -0.51 4.01 3.84 2puzA1 GLN 417 H -0.08 0.41 -0.71 -0.55 8.47 7.54 2puzA1 GLN 417 HA 0.10 0.12 0.85 -0.75 4.36 4.68 2puzA1 GLN 417 HB2 0.02 0.18 0.05 -0.04 2.15 2.37 2puzA1 GLN 417 HB3 0.04 0.05 -0.12 -0.04 2.02 1.95 2puzA1 GLN 417 HG2 0.03 -0.02 -0.24 -0.04 2.40 2.13 2puzA1 GLN 417 HG3 0.02 0.04 -0.04 -0.04 2.39 2.36 2puzA1 GLN 417 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.90 2puzA1 GLN 417 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 2puzA1 LYS 418 H 0.13 0.15 0.09 -0.55 8.42 8.24 2puzA1 LYS 418 HA -0.00 0.06 0.54 -0.75 4.32 4.16 2puzA1 LYS 418 HB2 0.24 -0.02 0.03 -0.04 1.87 2.07 2puzA1 LYS 418 HB3 0.09 0.02 0.11 -0.04 1.79 1.96 2puzA1 LYS 418 HG2 0.05 0.04 -0.11 -0.04 1.46 1.39 2puzA1 LYS 418 HG3 0.01 -0.01 -0.25 -0.04 1.46 1.17 2puzA1 LYS 418 HD2 0.02 -0.04 -0.10 -0.04 1.69 1.53 2puzA1 LYS 418 HD3 0.09 -0.01 -0.19 -0.04 1.68 1.53 2puzA1 LYS 418 HE2 0.35 -0.00 -0.09 -0.04 2.99 3.20 2puzA1 LYS 418 HE3 0.15 0.03 -0.08 -0.04 2.99 3.05 2puzA1 VAL 419 H -0.05 0.48 0.40 -0.55 8.24 8.53 2puzA1 VAL 419 HA -0.01 0.21 0.93 -0.75 4.13 4.50 2puzA1 VAL 419 HB -0.04 0.01 0.03 -0.04 2.12 2.08 2puzA1 VAL 419 HG13 0.03 0.04 -0.04 -0.04 0.97 0.96 2puzA1 VAL 419 HG23 -0.07 0.01 0.13 -0.04 0.95 0.98 2puzA1 SER 420 H -0.08 0.15 0.19 -0.55 8.46 8.18 2puzA1 SER 420 HA -0.06 0.23 0.56 -0.75 4.49 4.47 2puzA1 SER 420 HB2 -0.08 0.07 0.01 -0.04 3.95 3.91 2puzA1 SER 420 HB3 -0.11 -0.11 0.15 -0.04 3.93 3.82