============================================================================= 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. PHE 11 1.000 10.586 77.740 -15.404 -99.200 -91.000 HIS 25 0.900 8.804 73.914 -3.312 -99.200 -91.000 PHE 38 1.000 10.486 61.897 -11.663 -99.200 -91.000 TYR 62 0.840 25.374 65.949 -5.435 -99.200 -91.000 HIS 66 0.900 24.733 63.832 -2.071 -99.200 -91.000 PHE 70 1.000 19.554 64.824 -14.424 -99.200 -91.000 PHE 86 1.000 25.327 66.906 -14.718 -99.200 -91.000 HIS 98 0.900 9.306 62.408 -21.020 -99.200 -91.000 TYR 101 0.840 8.246 64.674 -25.475 -99.200 -91.000 TYR 102 0.840 4.658 66.573 -32.069 -99.200 -91.000 PHE 103 1.000 8.347 63.364 -33.531 -99.200 -91.000 PHE 110 1.000 11.222 53.720 -34.326 -99.200 -91.000 TYR 114 0.840 14.175 57.693 -24.681 -99.200 -91.000 TYR 115 0.840 12.266 54.152 -21.166 -99.200 -91.000 HIS 124 0.900 23.711 57.539 -10.596 -99.200 -91.000 TYR 127 0.840 14.372 55.420 -9.312 -99.200 -91.000 TYR 129 0.840 7.152 60.946 -15.401 -99.200 -91.000 TYR 131 0.840 1.544 62.276 -17.087 -99.200 -91.000 TYR 137 0.840 4.192 56.268 -28.297 -99.200 -91.000 HIS 161 0.900 -0.521 50.626 -16.352 -99.200 -91.000 TYR 165 0.840 4.263 49.259 -14.973 -99.200 -91.000 TYR 175 0.840 8.636 54.606 -5.842 -99.200 -91.000 TYR 183 0.840 -7.250 55.291 2.045 -99.200 -91.000 TYR 184 0.840 -8.254 54.307 -3.189 -99.200 -91.000 PHE 196 1.000 -3.105 68.247 -5.850 -99.200 -91.000 PHE 199 1.000 -1.238 72.179 -3.226 -99.200 -91.000 TYR 236 0.840 -8.694 78.824 -10.623 -99.200 -91.000 TYR 243 0.840 5.347 77.209 -10.806 -99.200 -91.000 PHE 249 1.000 -2.772 75.150 1.150 -99.200 -91.000 TYR 252 0.840 8.637 77.878 0.390 -99.200 -91.000 TYR 256 0.840 5.494 85.221 -11.237 -99.200 -91.000 PHE 262 1.000 0.447 81.634 -21.751 -99.200 -91.000 HIS 288 0.900 -3.228 70.425 14.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nuxB1 MET 1 HA 0.04 0.01 0.10 -0.75 4.52 3.92 2nuxB1 MET 1 HB2 0.01 0.02 0.04 -0.04 2.15 2.18 2nuxB1 MET 1 HB3 0.01 -0.07 0.05 -0.04 2.03 1.98 2nuxB1 MET 1 HG2 -0.00 -0.03 -0.01 -0.04 2.63 2.54 2nuxB1 MET 1 HG3 0.02 -0.10 -0.22 -0.04 2.56 2.22 2nuxB1 MET 1 HE3 -0.01 -0.03 0.01 -0.04 2.10 2.03 2nuxB1 GLU 2 H 0.12 0.58 0.26 -0.55 8.60 9.00 2nuxB1 GLU 2 HA 0.01 0.11 0.53 -0.75 4.29 4.19 2nuxB1 GLU 2 HB2 0.14 0.11 0.10 -0.04 2.09 2.39 2nuxB1 GLU 2 HB3 0.07 -0.10 0.07 -0.04 1.99 1.99 2nuxB1 GLU 2 HG2 -0.09 -0.05 -0.17 -0.04 2.34 1.99 2nuxB1 GLU 2 HG3 -0.08 -0.08 -0.25 -0.04 2.34 1.89 2nuxB1 ILE 3 H -0.03 0.25 0.21 -0.55 8.25 8.13 2nuxB1 ILE 3 HA -0.04 0.06 0.95 -0.75 4.18 4.40 2nuxB1 ILE 3 HB -0.03 0.09 0.25 -0.04 1.89 2.16 2nuxB1 ILE 3 HG12 -0.02 -0.08 -0.11 -0.04 1.49 1.24 2nuxB1 ILE 3 HG13 -0.01 0.14 -0.19 -0.04 1.21 1.11 2nuxB1 ILE 3 HG23 -0.04 -0.03 -0.17 -0.04 0.93 0.65 2nuxB1 ILE 3 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.68 2nuxB1 ILE 4 H -0.11 0.66 0.22 -0.55 8.25 8.47 2nuxB1 ILE 4 HA -0.10 0.25 0.87 -0.75 4.18 4.44 2nuxB1 ILE 4 HB -0.24 -0.03 0.08 -0.04 1.89 1.66 2nuxB1 ILE 4 HG12 -0.22 0.03 -0.31 -0.04 1.49 0.95 2nuxB1 ILE 4 HG13 -0.31 0.03 -0.35 -0.04 1.21 0.54 2nuxB1 ILE 4 HG23 -0.13 -0.03 -0.41 -0.04 0.93 0.32 2nuxB1 ILE 4 HD13 -0.73 -0.01 -0.28 -0.04 0.88 -0.18 2nuxB1 SER 5 H -0.05 0.64 0.27 -0.55 8.46 8.78 2nuxB1 SER 5 HA -0.02 0.22 0.92 -0.75 4.49 4.85 2nuxB1 SER 5 HB2 -0.04 0.05 -0.14 -0.04 3.95 3.78 2nuxB1 SER 5 HB3 -0.04 0.05 0.08 -0.04 3.93 3.98 2nuxB1 PRO 6 HA 0.18 0.28 0.66 -0.51 4.44 5.06 2nuxB1 PRO 6 HB2 0.14 -0.15 0.01 -0.04 2.28 2.23 2nuxB1 PRO 6 HB3 0.11 0.01 -0.03 -0.04 2.02 2.06 2nuxB1 PRO 6 HG2 0.07 -0.03 -0.11 -0.04 2.03 1.92 2nuxB1 PRO 6 HG3 -0.01 0.03 -0.27 -0.04 2.03 1.74 2nuxB1 PRO 6 HD2 0.01 0.27 -0.23 -0.04 3.68 3.69 2nuxB1 PRO 6 HD3 -0.05 0.11 -0.31 -0.04 3.65 3.36 2nuxB1 ILE 7 H 0.06 0.40 0.04 -0.55 8.25 8.20 2nuxB1 ILE 7 HA 0.10 -0.02 0.21 -0.75 4.18 3.71 2nuxB1 ILE 7 HB 0.02 0.02 0.03 -0.04 1.89 1.92 2nuxB1 ILE 7 HG12 0.19 0.24 -0.03 -0.04 1.49 1.84 2nuxB1 ILE 7 HG13 0.10 -0.05 -0.02 -0.04 1.21 1.20 2nuxB1 ILE 7 HG23 0.03 0.03 -0.10 -0.04 0.93 0.85 2nuxB1 ILE 7 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.77 2nuxB1 ILE 8 H 0.09 0.08 0.07 -0.55 8.25 7.94 2nuxB1 ILE 8 HA 0.03 0.15 0.34 -0.75 4.18 3.95 2nuxB1 ILE 8 HB -0.44 0.06 -0.07 -0.04 1.89 1.39 2nuxB1 ILE 8 HG12 -0.14 -0.07 -0.00 -0.04 1.49 1.24 2nuxB1 ILE 8 HG13 -0.26 0.02 -0.37 -0.04 1.21 0.56 2nuxB1 ILE 8 HG23 -0.20 0.02 -0.02 -0.04 0.93 0.69 2nuxB1 ILE 8 HD13 -0.70 0.01 -0.16 -0.04 0.88 -0.01 2nuxB1 THR 9 H 0.09 0.18 0.08 -0.55 8.28 8.08 2nuxB1 THR 9 HA -0.08 0.16 0.76 -0.75 4.39 4.48 2nuxB1 THR 9 HB -0.12 -0.01 0.06 -0.04 4.32 4.21 2nuxB1 THR 9 HG23 -0.45 -0.00 -0.15 -0.04 1.22 0.58 2nuxB1 PRO 10 HA 0.25 0.24 0.54 -0.51 4.44 4.96 2nuxB1 PRO 10 HB2 -0.01 -0.15 0.00 -0.04 2.28 2.08 2nuxB1 PRO 10 HB3 0.04 0.15 -0.08 -0.04 2.02 2.08 2nuxB1 PRO 10 HG2 -0.00 -0.11 -0.20 -0.04 2.03 1.68 2nuxB1 PRO 10 HG3 -0.04 0.10 -0.12 -0.04 2.03 1.94 2nuxB1 PRO 10 HD2 -0.09 0.00 0.15 -0.04 3.68 3.71 2nuxB1 PRO 10 HD3 -0.04 0.36 0.13 -0.04 3.65 4.06 2nuxB1 PHE 11 H 0.27 0.46 0.33 -0.55 8.34 8.85 2nuxB1 PHE 11 HA 0.07 0.11 0.79 -0.75 4.62 4.84 2nuxB1 PHE 11 HB2 0.03 0.36 -0.03 -0.04 3.15 3.46 2nuxB1 PHE 11 HB3 0.04 -0.12 -0.15 -0.04 3.06 2.78 2nuxB1 PHE 11 HD2 0.04 0.03 -0.24 -0.04 7.28 7.07 2nuxB1 PHE 11 HE2 0.09 -0.06 -0.07 -0.04 7.38 7.29 2nuxB1 PHE 11 HZ 0.06 0.02 -0.10 -0.04 7.32 7.26 2nuxB1 ASP 12 H 0.21 0.53 0.19 -0.55 8.40 8.78 2nuxB1 ASP 12 HA 0.23 0.16 0.76 -0.75 4.63 5.03 2nuxB1 ASP 12 HB2 0.11 -0.06 0.18 -0.04 2.71 2.91 2nuxB1 ASP 12 HB3 0.10 0.06 0.04 -0.04 2.70 2.87 2nuxB1 LYS 13 H 0.13 0.15 0.16 -0.55 8.42 8.30 2nuxB1 LYS 13 HA -0.16 0.16 0.31 -0.75 4.32 3.87 2nuxB1 LYS 13 HB2 -0.01 -0.01 0.15 -0.04 1.87 1.97 2nuxB1 LYS 13 HB3 -0.02 -0.00 0.07 -0.04 1.79 1.80 2nuxB1 LYS 13 HG2 -0.10 -0.01 0.04 -0.04 1.46 1.35 2nuxB1 LYS 13 HG3 -0.12 0.03 0.06 -0.04 1.46 1.38 2nuxB1 LYS 13 HD2 -0.53 0.06 0.08 -0.04 1.69 1.27 2nuxB1 LYS 13 HD3 -0.66 -0.02 0.03 -0.04 1.68 0.99 2nuxB1 LYS 13 HE2 -0.19 -0.03 0.02 -0.04 2.99 2.75 2nuxB1 LYS 13 HE3 -0.18 0.01 0.04 -0.04 2.99 2.81 2nuxB1 GLN 14 H 0.04 -0.04 -0.35 -0.55 8.47 7.57 2nuxB1 GLN 14 HA -0.02 0.22 0.71 -0.75 4.36 4.52 2nuxB1 GLN 14 HB2 0.03 -0.08 0.03 -0.04 2.15 2.08 2nuxB1 GLN 14 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 2nuxB1 GLN 14 HG2 0.01 0.01 0.00 -0.04 2.40 2.38 2nuxB1 GLN 14 HG3 -0.00 0.07 0.02 -0.04 2.39 2.43 2nuxB1 GLN 14 HE21 -0.01 -0.01 -0.08 -0.04 6.97 6.83 2nuxB1 GLN 14 HE22 -0.01 0.05 -0.07 -0.04 7.69 7.62 2nuxB1 GLY 15 H 0.04 0.58 -0.31 -0.55 8.43 8.19 2nuxB1 GLY 15 HA2 -0.02 0.11 0.21 -0.51 4.01 3.80 2nuxB1 GLY 15 HA3 -0.07 0.11 0.46 -0.51 4.01 4.01 2nuxB1 LYS 16 H 0.12 -0.07 -0.15 -0.55 8.42 7.77 2nuxB1 LYS 16 HA 0.14 0.16 0.73 -0.75 4.32 4.60 2nuxB1 LYS 16 HB2 0.06 0.05 -0.07 -0.04 1.87 1.88 2nuxB1 LYS 16 HB3 0.08 -0.12 0.01 -0.04 1.79 1.72 2nuxB1 LYS 16 HG2 0.06 0.16 -0.10 -0.04 1.46 1.54 2nuxB1 LYS 16 HG3 0.06 -0.00 0.05 -0.04 1.46 1.53 2nuxB1 LYS 16 HD2 0.04 0.01 -0.02 -0.04 1.69 1.67 2nuxB1 LYS 16 HD3 0.04 -0.05 -0.04 -0.04 1.68 1.59 2nuxB1 LYS 16 HE2 0.03 0.00 0.00 -0.04 2.99 2.98 2nuxB1 LYS 16 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 2nuxB1 VAL 17 H 0.13 0.11 0.13 -0.55 8.24 8.06 2nuxB1 VAL 17 HA -0.15 0.26 0.49 -0.75 4.13 3.97 2nuxB1 VAL 17 HB -0.00 -0.08 0.09 -0.04 2.12 2.08 2nuxB1 VAL 17 HG13 -0.13 0.01 -0.24 -0.04 0.97 0.56 2nuxB1 VAL 17 HG23 -0.10 0.02 -0.02 -0.04 0.95 0.82 2nuxB1 ASN 18 H -0.08 0.81 0.15 -0.55 8.53 8.87 2nuxB1 ASN 18 HA 0.01 0.11 0.81 -0.75 4.76 4.94 2nuxB1 ASN 18 HB2 0.04 0.04 -0.11 -0.04 2.88 2.81 2nuxB1 ASN 18 HB3 0.01 0.07 0.01 -0.04 2.79 2.84 2nuxB1 ASN 18 HD21 0.03 0.04 -0.04 -0.04 7.03 7.02 2nuxB1 ASN 18 HD22 0.04 0.06 -0.09 -0.04 7.74 7.70 2nuxB1 VAL 19 H -0.00 0.28 0.02 -0.55 8.24 7.99 2nuxB1 VAL 19 HA -0.02 0.13 0.39 -0.75 4.13 3.88 2nuxB1 VAL 19 HB 0.00 0.06 0.05 -0.04 2.12 2.19 2nuxB1 VAL 19 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.90 2nuxB1 VAL 19 HG23 0.00 0.01 0.00 -0.04 0.95 0.93 2nuxB1 ASP 20 H 0.00 0.06 -0.22 -0.55 8.40 7.70 2nuxB1 ASP 20 HA -0.01 0.16 0.52 -0.75 4.63 4.56 2nuxB1 ASP 20 HB2 0.01 -0.04 0.05 -0.04 2.71 2.68 2nuxB1 ASP 20 HB3 -0.00 0.07 -0.00 -0.04 2.70 2.73 2nuxB1 ALA 21 H 0.01 0.10 -0.18 -0.55 8.40 7.78 2nuxB1 ALA 21 HA 0.01 0.10 0.49 -0.75 4.34 4.18 2nuxB1 ALA 21 HB3 0.03 0.05 0.06 -0.04 1.41 1.50 2nuxB1 LEU 22 H 0.00 0.30 -0.24 -0.55 8.37 7.88 2nuxB1 LEU 22 HA 0.06 0.08 0.40 -0.75 4.35 4.13 2nuxB1 LEU 22 HB2 -0.02 0.03 0.12 -0.04 1.64 1.73 2nuxB1 LEU 22 HB3 -0.00 0.09 0.15 -0.04 1.64 1.84 2nuxB1 LEU 22 HG 0.01 0.01 -0.18 -0.04 1.64 1.44 2nuxB1 LEU 22 HD13 0.03 -0.01 0.05 -0.04 0.93 0.96 2nuxB1 LEU 22 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 2nuxB1 LYS 23 H -0.00 0.40 -0.24 -0.55 8.42 8.03 2nuxB1 LYS 23 HA -0.02 0.05 0.42 -0.75 4.32 4.02 2nuxB1 LYS 23 HB2 -0.02 0.02 0.16 -0.04 1.87 2.00 2nuxB1 LYS 23 HB3 -0.02 -0.00 0.02 -0.04 1.79 1.74 2nuxB1 LYS 23 HG2 -0.01 0.03 -0.10 -0.04 1.46 1.34 2nuxB1 LYS 23 HG3 -0.00 0.12 0.05 -0.04 1.46 1.58 2nuxB1 LYS 23 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2nuxB1 LYS 23 HD3 0.01 0.17 0.10 -0.04 1.68 1.91 2nuxB1 LYS 23 HE2 0.00 -0.08 -0.09 -0.04 2.99 2.79 2nuxB1 LYS 23 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2nuxB1 THR 24 H -0.04 0.50 -0.11 -0.55 8.28 8.08 2nuxB1 THR 24 HA -0.13 0.02 0.37 -0.75 4.39 3.89 2nuxB1 THR 24 HB -0.14 0.05 0.16 -0.04 4.32 4.35 2nuxB1 THR 24 HG23 -0.41 -0.01 -0.10 -0.04 1.22 0.66 2nuxB1 HIS 25 H 0.02 0.65 -0.15 -0.55 8.41 8.39 2nuxB1 HIS 25 HA -0.14 0.02 0.36 -0.75 4.63 4.11 2nuxB1 HIS 25 HB2 0.15 0.01 0.07 -0.04 3.26 3.45 2nuxB1 HIS 25 HB3 0.02 0.09 0.14 -0.04 3.20 3.41 2nuxB1 HIS 25 HD2 0.01 0.04 -0.04 -0.04 6.97 6.93 2nuxB1 HIS 25 HE1 0.07 0.43 0.12 -0.04 7.75 8.32 2nuxB1 ALA 26 H -0.01 0.61 -0.14 -0.55 8.40 8.32 2nuxB1 ALA 26 HA -0.16 -0.05 0.38 -0.75 4.34 3.76 2nuxB1 ALA 26 HB3 -0.04 0.01 0.09 -0.04 1.41 1.44 2nuxB1 LYS 27 H -0.08 0.60 -0.08 -0.55 8.42 8.31 2nuxB1 LYS 27 HA -0.06 0.01 0.38 -0.75 4.32 3.90 2nuxB1 LYS 27 HB2 -0.09 0.16 0.17 -0.04 1.87 2.06 2nuxB1 LYS 27 HB3 -0.06 -0.05 -0.01 -0.04 1.79 1.63 2nuxB1 LYS 27 HG2 -0.05 -0.01 0.06 -0.04 1.46 1.42 2nuxB1 LYS 27 HG3 -0.06 0.12 0.07 -0.04 1.46 1.55 2nuxB1 LYS 27 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.54 2nuxB1 LYS 27 HD3 -0.05 -0.03 0.00 -0.04 1.68 1.57 2nuxB1 LYS 27 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.85 2nuxB1 LYS 27 HE3 -0.04 0.04 0.00 -0.04 2.99 2.95 2nuxB1 ASN 28 H -0.12 0.48 -0.16 -0.55 8.53 8.19 2nuxB1 ASN 28 HA -0.02 -0.00 0.40 -0.75 4.76 4.39 2nuxB1 ASN 28 HB2 -0.07 -0.01 0.10 -0.04 2.88 2.86 2nuxB1 ASN 28 HB3 0.06 0.14 0.14 -0.04 2.79 3.09 2nuxB1 ASN 28 HD21 0.22 -0.02 -0.05 -0.04 7.03 7.13 2nuxB1 ASN 28 HD22 0.37 0.03 -0.06 -0.04 7.74 8.04 2nuxB1 LEU 29 H -0.11 0.49 -0.14 -0.55 8.37 8.06 2nuxB1 LEU 29 HA -0.04 0.02 0.43 -0.75 4.35 4.00 2nuxB1 LEU 29 HB2 -0.15 0.10 0.12 -0.04 1.64 1.67 2nuxB1 LEU 29 HB3 -0.10 -0.11 -0.03 -0.04 1.64 1.36 2nuxB1 LEU 29 HG -0.44 0.22 0.04 -0.04 1.64 1.42 2nuxB1 LEU 29 HD13 -0.26 -0.06 -0.11 -0.04 0.93 0.46 2nuxB1 LEU 29 HD23 -0.04 0.02 0.01 -0.04 0.89 0.83 2nuxB1 LEU 30 H -0.07 0.59 -0.05 -0.55 8.37 8.30 2nuxB1 LEU 30 HA -0.04 0.21 0.43 -0.75 4.35 4.19 2nuxB1 LEU 30 HB2 -0.05 0.08 0.17 -0.04 1.64 1.80 2nuxB1 LEU 30 HB3 -0.04 -0.02 0.00 -0.04 1.64 1.54 2nuxB1 LEU 30 HG -0.06 0.05 -0.02 -0.04 1.64 1.57 2nuxB1 LEU 30 HD13 -0.05 -0.03 -0.14 -0.04 0.93 0.67 2nuxB1 LEU 30 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.72 2nuxB1 GLU 31 H -0.03 0.67 -0.09 -0.55 8.60 8.60 2nuxB1 GLU 31 HA -0.02 -0.02 0.34 -0.75 4.29 3.84 2nuxB1 GLU 31 HB2 -0.03 0.11 0.14 -0.04 2.09 2.27 2nuxB1 GLU 31 HB3 -0.01 0.08 0.11 -0.04 1.99 2.13 2nuxB1 GLU 31 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 2nuxB1 GLU 31 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.32 2nuxB1 LYS 32 H -0.01 0.35 -0.48 -0.55 8.42 7.73 2nuxB1 LYS 32 HA 0.00 0.11 0.67 -0.75 4.32 4.35 2nuxB1 LYS 32 HB2 0.00 0.07 0.12 -0.04 1.87 2.02 2nuxB1 LYS 32 HB3 0.01 -0.20 0.12 -0.04 1.79 1.68 2nuxB1 LYS 32 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.38 2nuxB1 LYS 32 HG3 0.03 0.16 0.00 -0.04 1.46 1.61 2nuxB1 LYS 32 HD2 0.07 0.03 -0.03 -0.04 1.69 1.71 2nuxB1 LYS 32 HD3 0.04 -0.16 0.01 -0.04 1.68 1.53 2nuxB1 LYS 32 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 2nuxB1 LYS 32 HE3 0.07 0.01 -0.00 -0.04 2.99 3.02 2nuxB1 GLY 33 H -0.02 0.57 -0.35 -0.55 8.43 8.09 2nuxB1 GLY 33 HA2 -0.02 0.02 0.24 -0.51 4.01 3.74 2nuxB1 GLY 33 HA3 -0.01 0.08 0.78 -0.51 4.01 4.35 2nuxB1 ILE 34 H -0.03 0.53 0.03 -0.55 8.25 8.23 2nuxB1 ILE 34 HA -0.04 -0.00 0.58 -0.75 4.18 3.97 2nuxB1 ILE 34 HB -0.05 0.01 -0.28 -0.04 1.89 1.53 2nuxB1 ILE 34 HG12 -0.04 0.09 -0.07 -0.04 1.49 1.42 2nuxB1 ILE 34 HG13 -0.06 -0.05 -0.09 -0.04 1.21 0.97 2nuxB1 ILE 34 HG23 -0.05 -0.03 -0.17 -0.04 0.93 0.63 2nuxB1 ILE 34 HD13 -0.04 -0.03 -0.17 -0.04 0.88 0.60 2nuxB1 ASP 35 H -0.04 0.42 0.38 -0.55 8.40 8.61 2nuxB1 ASP 35 HA -0.03 0.15 0.49 -0.75 4.63 4.49 2nuxB1 ASP 35 HB2 -0.04 -0.09 0.07 -0.04 2.71 2.61 2nuxB1 ASP 35 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.67 2nuxB1 ALA 36 H -0.06 0.28 0.15 -0.55 8.40 8.22 2nuxB1 ALA 36 HA -0.04 0.21 0.55 -0.75 4.34 4.31 2nuxB1 ALA 36 HB3 -0.07 0.01 -0.16 -0.04 1.41 1.14 2nuxB1 ILE 37 H -0.04 0.75 0.28 -0.55 8.25 8.69 2nuxB1 ILE 37 HA -0.02 0.14 1.05 -0.75 4.18 4.60 2nuxB1 ILE 37 HB -0.02 0.03 0.06 -0.04 1.89 1.92 2nuxB1 ILE 37 HG12 -0.04 0.01 -0.12 -0.04 1.49 1.29 2nuxB1 ILE 37 HG13 -0.04 -0.01 -0.34 -0.04 1.21 0.77 2nuxB1 ILE 37 HG23 -0.01 -0.02 -0.21 -0.04 0.93 0.65 2nuxB1 ILE 37 HD13 -0.05 0.02 -0.07 -0.04 0.88 0.74 2nuxB1 PHE 38 H 0.09 0.52 0.08 -0.55 8.34 8.48 2nuxB1 PHE 38 HA -0.13 0.16 0.69 -0.75 4.62 4.58 2nuxB1 PHE 38 HB2 -0.18 0.01 -0.18 -0.04 3.15 2.77 2nuxB1 PHE 38 HB3 -0.12 -0.14 -0.01 -0.04 3.06 2.75 2nuxB1 PHE 38 HD2 -0.21 -0.06 -0.16 -0.04 7.28 6.80 2nuxB1 PHE 38 HE2 -0.40 -0.07 -0.21 -0.04 7.38 6.66 2nuxB1 PHE 38 HZ -0.36 -0.04 -0.23 -0.04 7.32 6.65 2nuxB1 VAL 39 H -0.29 0.86 0.31 -0.55 8.24 8.58 2nuxB1 VAL 39 HA -0.06 0.11 0.67 -0.75 4.13 4.10 2nuxB1 VAL 39 HB 0.07 -0.04 0.09 -0.04 2.12 2.21 2nuxB1 VAL 39 HG13 0.06 0.02 -0.18 -0.04 0.97 0.83 2nuxB1 VAL 39 HG23 -0.02 0.04 -0.14 -0.04 0.95 0.79 2nuxB1 ASN 40 H -0.02 0.23 0.12 -0.55 8.53 8.31 2nuxB1 ASN 40 HA 0.03 0.12 0.26 -0.75 4.76 4.42 2nuxB1 ASN 40 HB2 -0.13 0.26 0.26 -0.04 2.88 3.23 2nuxB1 ASN 40 HB3 -0.00 -0.01 0.20 -0.04 2.79 2.94 2nuxB1 ASN 40 HD21 0.34 0.17 0.05 -0.04 7.03 7.55 2nuxB1 ASN 40 HD22 -0.03 0.27 -0.02 -0.04 7.74 7.91 2nuxB1 GLY 41 H -0.02 0.13 -0.33 -0.55 8.43 7.66 2nuxB1 GLY 41 HA2 0.26 0.18 0.46 -0.51 4.01 4.41 2nuxB1 GLY 41 HA3 0.32 -0.00 0.16 -0.51 4.01 3.98 2nuxB1 THR 42 H 0.50 0.16 0.06 -0.55 8.28 8.45 2nuxB1 THR 42 HA 0.23 0.12 0.34 -0.75 4.39 4.33 2nuxB1 THR 42 HB 0.36 -0.04 0.10 -0.04 4.32 4.70 2nuxB1 THR 42 HG23 0.27 0.02 -0.09 -0.04 1.22 1.38 2nuxB1 THR 43 H 0.20 0.06 -0.19 -0.55 8.28 7.81 2nuxB1 THR 43 HA 0.17 0.04 0.32 -0.75 4.39 4.16 2nuxB1 THR 43 HB 0.13 0.24 -0.10 -0.04 4.32 4.54 2nuxB1 THR 43 HG23 0.11 -0.01 -0.01 -0.04 1.22 1.27 2nuxB1 GLY 44 H 0.15 -0.00 -0.65 -0.55 8.43 7.38 2nuxB1 GLY 44 HA2 0.12 -0.04 0.72 -0.51 4.01 4.30 2nuxB1 GLY 44 HA3 0.09 0.02 0.26 -0.51 4.01 3.88 2nuxB1 LEU 45 H 0.18 0.38 -0.55 -0.55 8.37 7.83 2nuxB1 LEU 45 HA 0.15 0.04 0.26 -0.75 4.35 4.04 2nuxB1 LEU 45 HB2 0.36 0.09 -0.37 -0.04 1.64 1.68 2nuxB1 LEU 45 HB3 0.22 -0.06 0.17 -0.04 1.64 1.93 2nuxB1 LEU 45 HG 0.11 -0.03 0.04 -0.04 1.64 1.71 2nuxB1 LEU 45 HD13 0.23 0.03 -0.02 -0.04 0.93 1.13 2nuxB1 LEU 45 HD23 0.14 0.03 0.04 -0.04 0.89 1.07 2nuxB1 GLY 46 H 0.15 0.47 -0.37 -0.55 8.43 8.14 2nuxB1 GLY 46 HA2 0.10 0.02 0.19 -0.51 4.01 3.82 2nuxB1 GLY 46 HA3 0.15 0.14 0.15 -0.51 4.01 3.94 2nuxB1 PRO 47 HA 0.13 0.16 0.43 -0.51 4.44 4.65 2nuxB1 PRO 47 HB2 -0.03 0.03 -0.13 -0.04 2.28 2.11 2nuxB1 PRO 47 HB3 -0.15 -0.01 0.02 -0.04 2.02 1.84 2nuxB1 PRO 47 HG2 -0.23 -0.00 -0.05 -0.04 2.03 1.70 2nuxB1 PRO 47 HG3 -0.22 0.01 -0.04 -0.04 2.03 1.74 2nuxB1 PRO 47 HD2 0.06 0.05 -0.20 -0.04 3.68 3.54 2nuxB1 PRO 47 HD3 0.13 0.05 -0.04 -0.04 3.65 3.75 2nuxB1 ALA 48 H 0.08 0.36 -0.45 -0.55 8.40 7.84 2nuxB1 ALA 48 HA 0.04 0.05 0.65 -0.75 4.34 4.32 2nuxB1 ALA 48 HB3 0.03 0.02 0.06 -0.04 1.41 1.47 2nuxB1 LEU 49 H 0.11 0.45 -0.11 -0.55 8.37 8.27 2nuxB1 LEU 49 HA 0.13 -0.01 0.64 -0.75 4.35 4.36 2nuxB1 LEU 49 HB2 0.10 0.20 0.12 -0.04 1.64 2.02 2nuxB1 LEU 49 HB3 0.11 -0.16 -0.05 -0.04 1.64 1.50 2nuxB1 LEU 49 HG 0.18 0.22 -0.14 -0.04 1.64 1.86 2nuxB1 LEU 49 HD13 0.09 0.00 -0.10 -0.04 0.93 0.88 2nuxB1 LEU 49 HD23 0.29 -0.03 -0.08 -0.04 0.89 1.04 2nuxB1 SER 50 H 0.07 0.06 0.19 -0.55 8.46 8.23 2nuxB1 SER 50 HA 0.05 0.17 0.46 -0.75 4.49 4.42 2nuxB1 SER 50 HB2 0.03 -0.05 0.18 -0.04 3.95 4.07 2nuxB1 SER 50 HB3 0.04 0.15 0.16 -0.04 3.93 4.24 2nuxB1 LYS 51 H 0.03 0.15 0.17 -0.55 8.42 8.22 2nuxB1 LYS 51 HA 0.04 0.21 0.38 -0.75 4.32 4.19 2nuxB1 LYS 51 HB2 0.02 0.08 0.08 -0.04 1.87 2.01 2nuxB1 LYS 51 HB3 0.03 0.03 0.12 -0.04 1.79 1.93 2nuxB1 LYS 51 HG2 0.01 -0.06 0.13 -0.04 1.46 1.50 2nuxB1 LYS 51 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.38 2nuxB1 LYS 51 HD2 0.00 0.07 0.02 -0.04 1.69 1.74 2nuxB1 LYS 51 HD3 0.01 -0.05 0.07 -0.04 1.68 1.67 2nuxB1 LYS 51 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 2nuxB1 LYS 51 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2nuxB1 ASP 52 H 0.01 0.06 -0.13 -0.55 8.40 7.79 2nuxB1 ASP 52 HA -0.05 0.13 0.43 -0.75 4.63 4.39 2nuxB1 ASP 52 HB2 -0.00 -0.03 0.07 -0.04 2.71 2.71 2nuxB1 ASP 52 HB3 -0.02 0.05 -0.01 -0.04 2.70 2.69 2nuxB1 GLU 53 H 0.04 0.06 -0.33 -0.55 8.60 7.83 2nuxB1 GLU 53 HA 0.03 0.04 0.44 -0.75 4.29 4.05 2nuxB1 GLU 53 HB2 0.08 0.09 0.11 -0.04 2.09 2.33 2nuxB1 GLU 53 HB3 0.09 0.06 0.00 -0.04 1.99 2.10 2nuxB1 GLU 53 HG2 0.08 0.00 0.06 -0.04 2.34 2.44 2nuxB1 GLU 53 HG3 0.06 -0.09 0.05 -0.04 2.34 2.31 2nuxB1 LYS 54 H 0.07 0.50 -0.23 -0.55 8.42 8.20 2nuxB1 LYS 54 HA 0.12 0.02 0.35 -0.75 4.32 4.06 2nuxB1 LYS 54 HB2 0.10 0.06 0.12 -0.04 1.87 2.11 2nuxB1 LYS 54 HB3 0.13 0.03 -0.02 -0.04 1.79 1.88 2nuxB1 LYS 54 HG2 0.05 -0.06 0.02 -0.04 1.46 1.43 2nuxB1 LYS 54 HG3 0.06 0.14 -0.11 -0.04 1.46 1.51 2nuxB1 LYS 54 HD2 -0.02 -0.09 -0.08 -0.04 1.69 1.47 2nuxB1 LYS 54 HD3 -0.12 0.16 0.09 -0.04 1.68 1.77 2nuxB1 LYS 54 HE2 0.01 -0.01 -0.21 -0.04 2.99 2.73 2nuxB1 LYS 54 HE3 0.04 -0.06 -0.05 -0.04 2.99 2.89 2nuxB1 ARG 55 H 0.06 0.48 -0.17 -0.55 8.46 8.29 2nuxB1 ARG 55 HA 0.13 0.06 0.46 -0.75 4.34 4.23 2nuxB1 ARG 55 HB2 -0.30 0.01 0.08 -0.04 1.90 1.65 2nuxB1 ARG 55 HB3 -0.17 0.05 0.17 -0.04 1.80 1.81 2nuxB1 ARG 55 HG2 -0.35 -0.01 -0.20 -0.04 1.67 1.08 2nuxB1 ARG 55 HG3 -0.82 -0.03 -0.06 -0.04 1.67 0.72 2nuxB1 ARG 55 HD2 -0.79 -0.00 -0.05 -0.04 3.22 2.34 2nuxB1 ARG 55 HD3 -2.27 0.03 -0.03 -0.04 3.22 0.91 2nuxB1 GLN 56 H -0.01 0.58 -0.12 -0.55 8.47 8.37 2nuxB1 GLN 56 HA -0.02 0.02 0.43 -0.75 4.36 4.04 2nuxB1 GLN 56 HB2 0.00 0.07 0.12 -0.04 2.15 2.30 2nuxB1 GLN 56 HB3 -0.00 -0.07 0.04 -0.04 2.02 1.94 2nuxB1 GLN 56 HG2 -0.03 0.30 0.08 -0.04 2.40 2.70 2nuxB1 GLN 56 HG3 -0.01 -0.07 -0.01 -0.04 2.39 2.25 2nuxB1 GLN 56 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.86 2nuxB1 GLN 56 HE22 -0.05 -0.03 -0.02 -0.04 7.69 7.55 2nuxB1 ASN 57 H 0.05 0.54 -0.28 -0.55 8.53 8.29 2nuxB1 ASN 57 HA 0.01 -0.01 0.45 -0.75 4.76 4.45 2nuxB1 ASN 57 HB2 0.08 0.19 0.14 -0.04 2.88 3.26 2nuxB1 ASN 57 HB3 0.04 -0.07 -0.04 -0.04 2.79 2.69 2nuxB1 ASN 57 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.92 2nuxB1 ASN 57 HD22 0.04 -0.03 -0.03 -0.04 7.74 7.69 2nuxB1 LEU 58 H 0.04 0.43 -0.20 -0.55 8.37 8.10 2nuxB1 LEU 58 HA -0.05 0.01 0.35 -0.75 4.35 3.90 2nuxB1 LEU 58 HB2 -0.43 0.02 0.06 -0.04 1.64 1.26 2nuxB1 LEU 58 HB3 -0.22 0.10 0.08 -0.04 1.64 1.56 2nuxB1 LEU 58 HG -0.34 0.01 -0.14 -0.04 1.64 1.13 2nuxB1 LEU 58 HD13 -0.21 -0.02 -0.08 -0.04 0.93 0.58 2nuxB1 LEU 58 HD23 -1.35 0.01 -0.07 -0.04 0.89 -0.56 2nuxB1 ASN 59 H 0.02 0.52 -0.10 -0.55 8.53 8.43 2nuxB1 ASN 59 HA 0.02 0.07 0.39 -0.75 4.76 4.48 2nuxB1 ASN 59 HB2 0.02 0.02 0.13 -0.04 2.88 3.01 2nuxB1 ASN 59 HB3 0.04 -0.03 -0.03 -0.04 2.79 2.72 2nuxB1 ASN 59 HD21 -0.05 -0.04 -0.08 -0.04 7.03 6.82 2nuxB1 ASN 59 HD22 -0.03 -0.07 -0.09 -0.04 7.74 7.50 2nuxB1 ALA 60 H 0.02 0.49 -0.21 -0.55 8.40 8.15 2nuxB1 ALA 60 HA 0.03 0.02 0.39 -0.75 4.34 4.02 2nuxB1 ALA 60 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 2nuxB1 LEU 61 H 0.02 0.51 -0.14 -0.55 8.37 8.22 2nuxB1 LEU 61 HA 0.01 -0.00 0.47 -0.75 4.35 4.07 2nuxB1 LEU 61 HB2 0.01 0.09 0.10 -0.04 1.64 1.81 2nuxB1 LEU 61 HB3 0.00 -0.04 0.01 -0.04 1.64 1.57 2nuxB1 LEU 61 HG 0.01 0.06 0.04 -0.04 1.64 1.70 2nuxB1 LEU 61 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 2nuxB1 LEU 61 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 2nuxB1 TYR 62 H 0.11 0.48 -0.30 -0.55 8.29 8.03 2nuxB1 TYR 62 HA -0.06 0.21 0.36 -0.75 4.56 4.31 2nuxB1 TYR 62 HB2 -0.15 0.09 0.10 -0.04 3.06 3.06 2nuxB1 TYR 62 HB3 -0.08 0.09 0.07 -0.04 2.98 3.02 2nuxB1 TYR 62 HD2 -0.20 0.01 -0.05 -0.04 7.15 6.87 2nuxB1 TYR 62 HE2 -0.42 0.08 -0.01 -0.04 6.85 6.47 2nuxB1 ASP 63 H 0.04 0.30 -0.57 -0.55 8.40 7.63 2nuxB1 ASP 63 HA -0.03 0.06 0.59 -0.75 4.63 4.50 2nuxB1 ASP 63 HB2 0.01 0.17 0.10 -0.04 2.71 2.95 2nuxB1 ASP 63 HB3 -0.00 -0.07 0.01 -0.04 2.70 2.59 2nuxB1 VAL 64 H -0.02 0.40 -0.13 -0.55 8.24 7.94 2nuxB1 VAL 64 HA -0.04 0.07 0.67 -0.75 4.13 4.07 2nuxB1 VAL 64 HB -0.03 0.07 0.17 -0.04 2.12 2.29 2nuxB1 VAL 64 HG13 -0.05 -0.04 -0.17 -0.04 0.97 0.67 2nuxB1 VAL 64 HG23 -0.03 0.00 0.05 -0.04 0.95 0.93 2nuxB1 THR 65 H -0.02 0.58 0.16 -0.55 8.28 8.45 2nuxB1 THR 65 HA -0.05 0.17 0.51 -0.75 4.39 4.26 2nuxB1 THR 65 HB -0.04 0.12 -0.12 -0.04 4.32 4.24 2nuxB1 THR 65 HG23 -0.02 -0.01 -0.23 -0.04 1.22 0.93 2nuxB1 HIS 66 H 0.03 0.16 0.13 -0.55 8.41 8.19 2nuxB1 HIS 66 HA -0.04 0.20 0.83 -0.75 4.63 4.86 2nuxB1 HIS 66 HB2 -0.06 -0.06 0.11 -0.04 3.26 3.21 2nuxB1 HIS 66 HB3 0.02 0.29 0.28 -0.04 3.20 3.74 2nuxB1 HIS 66 HD2 -0.52 0.01 -0.47 -0.04 6.97 5.94 2nuxB1 HIS 66 HE1 -0.07 -0.06 0.04 -0.04 7.75 7.61 2nuxB1 LYS 67 H 0.03 0.06 -0.12 -0.55 8.42 7.83 2nuxB1 LYS 67 HA 0.02 0.12 0.49 -0.75 4.32 4.20 2nuxB1 LYS 67 HB2 -0.01 -0.02 0.19 -0.04 1.87 1.99 2nuxB1 LYS 67 HB3 -0.02 0.01 0.27 -0.04 1.79 2.02 2nuxB1 LYS 67 HG2 0.01 -0.11 0.02 -0.04 1.46 1.34 2nuxB1 LYS 67 HG3 -0.02 0.09 0.10 -0.04 1.46 1.59 2nuxB1 LYS 67 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 2nuxB1 LYS 67 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 2nuxB1 LYS 67 HE2 -0.01 0.07 0.12 -0.04 2.99 3.13 2nuxB1 LYS 67 HE3 -0.01 0.04 0.10 -0.04 2.99 3.07 2nuxB1 LEU 68 H -0.00 0.53 0.05 -0.55 8.37 8.40 2nuxB1 LEU 68 HA -0.04 0.28 0.96 -0.75 4.35 4.80 2nuxB1 LEU 68 HB2 -0.04 -0.00 0.00 -0.04 1.64 1.56 2nuxB1 LEU 68 HB3 -0.03 -0.02 -0.10 -0.04 1.64 1.44 2nuxB1 LEU 68 HG 0.02 -0.08 -0.59 -0.04 1.64 0.95 2nuxB1 LEU 68 HD13 0.04 0.02 -0.19 -0.04 0.93 0.76 2nuxB1 LEU 68 HD23 -0.01 0.01 -0.21 -0.04 0.89 0.63 2nuxB1 ILE 69 H -0.07 0.63 0.28 -0.55 8.25 8.54 2nuxB1 ILE 69 HA -0.15 0.24 0.72 -0.75 4.18 4.23 2nuxB1 ILE 69 HB 0.06 -0.13 0.02 -0.04 1.89 1.79 2nuxB1 ILE 69 HG12 -0.67 0.09 -0.30 -0.04 1.49 0.56 2nuxB1 ILE 69 HG13 -0.22 -0.01 -0.38 -0.04 1.21 0.55 2nuxB1 ILE 69 HG23 -0.22 -0.01 -0.41 -0.04 0.93 0.26 2nuxB1 ILE 69 HD13 -0.51 -0.01 -0.29 -0.04 0.88 0.03 2nuxB1 PHE 70 H 0.05 0.69 0.19 -0.55 8.34 8.72 2nuxB1 PHE 70 HA -0.18 0.07 0.67 -0.75 4.62 4.43 2nuxB1 PHE 70 HB2 -0.12 0.02 -0.01 -0.04 3.15 3.00 2nuxB1 PHE 70 HB3 -0.10 0.03 0.25 -0.04 3.06 3.19 2nuxB1 PHE 70 HD2 -0.05 -0.02 -0.06 -0.04 7.28 7.11 2nuxB1 PHE 70 HE2 0.11 0.12 -0.17 -0.04 7.38 7.40 2nuxB1 PHE 70 HZ 0.16 -0.08 -0.20 -0.04 7.32 7.16 2nuxB1 GLN 71 H -0.35 0.60 0.23 -0.55 8.47 8.41 2nuxB1 GLN 71 HA -0.21 0.21 0.68 -0.75 4.36 4.28 2nuxB1 GLN 71 HB2 -0.79 -0.07 -0.15 -0.04 2.15 1.11 2nuxB1 GLN 71 HB3 -0.25 0.20 -0.03 -0.04 2.02 1.90 2nuxB1 GLN 71 HG2 0.12 -0.04 -0.35 -0.04 2.40 2.08 2nuxB1 GLN 71 HG3 0.26 -0.13 -0.17 -0.04 2.39 2.31 2nuxB1 GLN 71 HE21 0.10 0.00 -0.11 -0.04 6.97 6.92 2nuxB1 GLN 71 HE22 0.05 0.64 0.04 -0.04 7.69 8.37 2nuxB1 VAL 72 H -0.20 0.52 0.39 -0.55 8.24 8.40 2nuxB1 VAL 72 HA -0.34 0.22 0.81 -0.75 4.13 4.06 2nuxB1 VAL 72 HB -0.18 -0.04 0.15 -0.04 2.12 2.01 2nuxB1 VAL 72 HG13 -0.81 0.04 -0.26 -0.04 0.97 -0.09 2nuxB1 VAL 72 HG23 -0.11 0.05 -0.03 -0.04 0.95 0.82 2nuxB1 GLY 73 H -0.14 0.01 0.04 -0.55 8.43 7.79 2nuxB1 GLY 73 HA2 0.03 0.02 0.37 -0.51 4.01 3.92 2nuxB1 GLY 73 HA3 -0.37 -0.05 0.32 -0.51 4.01 3.41 2nuxB1 SER 74 H 0.18 0.33 0.26 -0.55 8.46 8.68 2nuxB1 SER 74 HA 0.28 0.16 0.38 -0.75 4.49 4.56 2nuxB1 SER 74 HB2 0.11 -0.05 0.15 -0.04 3.95 4.12 2nuxB1 SER 74 HB3 0.09 0.28 -0.09 -0.04 3.93 4.18 2nuxB1 LEU 75 H 0.12 0.24 0.11 -0.55 8.37 8.29 2nuxB1 LEU 75 HA 0.03 0.16 0.67 -0.75 4.35 4.45 2nuxB1 LEU 75 HB2 -0.00 0.03 0.16 -0.04 1.64 1.78 2nuxB1 LEU 75 HB3 0.06 0.03 0.26 -0.04 1.64 1.94 2nuxB1 LEU 75 HG -0.39 -0.05 -0.03 -0.04 1.64 1.14 2nuxB1 LEU 75 HD13 -0.45 0.02 0.02 -0.04 0.93 0.47 2nuxB1 LEU 75 HD23 -0.32 -0.01 0.08 -0.04 0.89 0.61 2nuxB1 ASN 76 H 0.08 0.18 -0.68 -0.55 8.53 7.56 2nuxB1 ASN 76 HA 0.02 0.18 0.69 -0.75 4.76 4.89 2nuxB1 ASN 76 HB2 0.02 0.15 -0.02 -0.04 2.88 2.99 2nuxB1 ASN 76 HB3 0.03 -0.04 0.14 -0.04 2.79 2.88 2nuxB1 ASN 76 HD21 0.00 0.05 0.03 -0.04 7.03 7.07 2nuxB1 ASN 76 HD22 0.01 0.07 0.03 -0.04 7.74 7.81 2nuxB1 LEU 77 H 0.03 0.26 0.07 -0.55 8.37 8.18 2nuxB1 LEU 77 HA 0.04 0.10 0.33 -0.75 4.35 4.06 2nuxB1 LEU 77 HB2 0.06 0.04 0.12 -0.04 1.64 1.82 2nuxB1 LEU 77 HB3 -0.01 0.02 0.06 -0.04 1.64 1.67 2nuxB1 LEU 77 HG -0.07 0.00 -0.03 -0.04 1.64 1.50 2nuxB1 LEU 77 HD13 -0.26 0.00 0.06 -0.04 0.93 0.69 2nuxB1 LEU 77 HD23 -0.05 0.02 0.01 -0.04 0.89 0.82 2nuxB1 ASN 78 H 0.00 0.05 -0.35 -0.55 8.53 7.68 2nuxB1 ASN 78 HA -0.01 0.14 0.50 -0.75 4.76 4.64 2nuxB1 ASN 78 HB2 -0.00 -0.06 0.08 -0.04 2.88 2.86 2nuxB1 ASN 78 HB3 -0.00 0.06 -0.01 -0.04 2.79 2.80 2nuxB1 ASN 78 HD21 -0.01 0.05 0.01 -0.04 7.03 7.03 2nuxB1 ASN 78 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 2nuxB1 ASP 79 H 0.01 0.16 -0.08 -0.55 8.40 7.95 2nuxB1 ASP 79 HA 0.02 0.05 0.43 -0.75 4.63 4.37 2nuxB1 ASP 79 HB2 0.03 0.10 0.12 -0.04 2.71 2.93 2nuxB1 ASP 79 HB3 0.03 0.00 0.05 -0.04 2.70 2.74 2nuxB1 VAL 80 H 0.02 0.28 -0.23 -0.55 8.24 7.76 2nuxB1 VAL 80 HA -0.01 0.21 0.47 -0.75 4.13 4.05 2nuxB1 VAL 80 HB -0.06 0.04 0.13 -0.04 2.12 2.19 2nuxB1 VAL 80 HG13 -0.15 0.01 -0.15 -0.04 0.97 0.64 2nuxB1 VAL 80 HG23 0.09 0.08 0.00 -0.04 0.95 1.09 2nuxB1 MET 81 H -0.02 0.56 -0.11 -0.55 8.47 8.34 2nuxB1 MET 81 HA -0.02 0.04 0.34 -0.75 4.52 4.13 2nuxB1 MET 81 HB2 -0.01 0.09 0.19 -0.04 2.15 2.38 2nuxB1 MET 81 HB3 -0.01 -0.02 0.02 -0.04 2.03 1.98 2nuxB1 MET 81 HG2 -0.05 0.20 0.11 -0.04 2.63 2.85 2nuxB1 MET 81 HG3 -0.03 -0.08 -0.01 -0.04 2.56 2.40 2nuxB1 MET 81 HE3 -0.08 -0.04 -0.17 -0.04 2.10 1.77 2nuxB1 GLU 82 H 0.02 0.42 -0.25 -0.55 8.60 8.25 2nuxB1 GLU 82 HA 0.05 0.03 0.42 -0.75 4.29 4.03 2nuxB1 GLU 82 HB2 0.02 0.02 0.11 -0.04 2.09 2.20 2nuxB1 GLU 82 HB3 0.03 0.11 0.18 -0.04 1.99 2.27 2nuxB1 GLU 82 HG2 0.03 0.01 -0.19 -0.04 2.34 2.14 2nuxB1 GLU 82 HG3 0.02 -0.00 0.02 -0.04 2.34 2.34 2nuxB1 LEU 83 H 0.07 0.50 -0.10 -0.55 8.37 8.30 2nuxB1 LEU 83 HA 0.30 -0.02 0.40 -0.75 4.35 4.28 2nuxB1 LEU 83 HB2 0.05 0.17 0.17 -0.04 1.64 1.99 2nuxB1 LEU 83 HB3 0.29 -0.03 -0.01 -0.04 1.64 1.85 2nuxB1 LEU 83 HG 0.06 0.08 0.12 -0.04 1.64 1.86 2nuxB1 LEU 83 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 2nuxB1 LEU 83 HD23 0.16 -0.00 0.00 -0.04 0.89 1.00 2nuxB1 VAL 84 H 0.09 0.47 -0.21 -0.55 8.24 8.03 2nuxB1 VAL 84 HA 0.16 -0.00 0.42 -0.75 4.13 3.95 2nuxB1 VAL 84 HB 0.04 0.09 0.13 -0.04 2.12 2.34 2nuxB1 VAL 84 HG13 0.05 0.01 -0.21 -0.04 0.97 0.78 2nuxB1 VAL 84 HG23 0.01 0.03 -0.01 -0.04 0.95 0.94 2nuxB1 LYS 85 H 0.08 0.62 -0.04 -0.55 8.42 8.53 2nuxB1 LYS 85 HA 0.04 0.07 0.42 -0.75 4.32 4.09 2nuxB1 LYS 85 HB2 0.07 0.06 0.16 -0.04 1.87 2.12 2nuxB1 LYS 85 HB3 0.05 -0.05 0.02 -0.04 1.79 1.77 2nuxB1 LYS 85 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 2nuxB1 LYS 85 HG3 0.03 0.10 0.08 -0.04 1.46 1.63 2nuxB1 LYS 85 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 2nuxB1 LYS 85 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 2nuxB1 LYS 85 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2nuxB1 LYS 85 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 2nuxB1 PHE 86 H 0.24 0.50 -0.19 -0.55 8.34 8.34 2nuxB1 PHE 86 HA -0.01 -0.00 0.41 -0.75 4.62 4.26 2nuxB1 PHE 86 HB2 0.01 -0.08 0.08 -0.04 3.15 3.12 2nuxB1 PHE 86 HB3 0.06 0.11 0.20 -0.04 3.06 3.39 2nuxB1 PHE 86 HD2 0.01 0.04 0.01 -0.04 7.28 7.30 2nuxB1 PHE 86 HE2 -0.27 -0.02 -0.04 -0.04 7.38 7.01 2nuxB1 PHE 86 HZ -0.22 -0.00 -0.06 -0.04 7.32 7.00 2nuxB1 SER 87 H 0.08 0.54 -0.12 -0.55 8.46 8.41 2nuxB1 SER 87 HA -0.68 0.00 0.39 -0.75 4.49 3.44 2nuxB1 SER 87 HB2 -0.09 -0.06 0.04 -0.04 3.95 3.81 2nuxB1 SER 87 HB3 0.09 -0.03 0.07 -0.04 3.93 4.01 2nuxB1 ASN 88 H 0.01 0.51 -0.22 -0.55 8.53 8.29 2nuxB1 ASN 88 HA -0.05 -0.01 0.43 -0.75 4.76 4.37 2nuxB1 ASN 88 HB2 -0.02 0.21 0.13 -0.04 2.88 3.16 2nuxB1 ASN 88 HB3 -0.07 -0.05 0.10 -0.04 2.79 2.74 2nuxB1 ASN 88 HD21 0.01 0.26 0.06 -0.04 7.03 7.32 2nuxB1 ASN 88 HD22 -0.00 -0.04 0.07 -0.04 7.74 7.73 2nuxB1 GLU 89 H -0.16 0.35 -0.57 -0.55 8.60 7.68 2nuxB1 GLU 89 HA -0.08 0.05 0.59 -0.75 4.29 4.10 2nuxB1 GLU 89 HB2 -0.08 0.01 0.10 -0.04 2.09 2.09 2nuxB1 GLU 89 HB3 -0.21 0.10 0.07 -0.04 1.99 1.91 2nuxB1 GLU 89 HG2 -0.04 -0.08 0.04 -0.04 2.34 2.23 2nuxB1 GLU 89 HG3 -0.08 -0.03 0.11 -0.04 2.34 2.30 2nuxB1 MET 90 H -0.12 0.55 -0.30 -0.55 8.47 8.06 2nuxB1 MET 90 HA -0.24 0.16 1.02 -0.75 4.52 4.71 2nuxB1 MET 90 HB2 -0.47 0.07 0.05 -0.04 2.15 1.76 2nuxB1 MET 90 HB3 -0.70 -0.05 -0.04 -0.04 2.03 1.21 2nuxB1 MET 90 HG2 -0.64 0.02 -0.10 -0.04 2.63 1.86 2nuxB1 MET 90 HG3 -0.54 -0.01 -0.33 -0.04 2.56 1.64 2nuxB1 MET 90 HE3 -0.23 -0.01 -0.07 -0.04 2.10 1.75 2nuxB1 ASP 91 H -0.09 0.13 0.10 -0.55 8.40 8.00 2nuxB1 ASP 91 HA 0.14 0.17 0.66 -0.75 4.63 4.85 2nuxB1 ASP 91 HB2 0.14 0.00 0.10 -0.04 2.71 2.91 2nuxB1 ASP 91 HB3 0.21 -0.02 0.25 -0.04 2.70 3.09 2nuxB1 ILE 92 H 0.05 0.34 0.08 -0.55 8.25 8.16 2nuxB1 ILE 92 HA 0.02 0.39 1.14 -0.75 4.18 4.98 2nuxB1 ILE 92 HB -0.13 0.06 0.27 -0.04 1.89 2.05 2nuxB1 ILE 92 HG12 -0.65 0.14 -0.05 -0.04 1.49 0.90 2nuxB1 ILE 92 HG13 -0.63 -0.08 -0.16 -0.04 1.21 0.31 2nuxB1 ILE 92 HG23 -0.16 -0.03 -0.20 -0.04 0.93 0.51 2nuxB1 ILE 92 HD13 -0.29 -0.02 -0.05 -0.04 0.88 0.48 2nuxB1 LEU 93 H -0.03 0.28 0.38 -0.55 8.37 8.45 2nuxB1 LEU 93 HA 0.09 0.06 0.47 -0.75 4.35 4.22 2nuxB1 LEU 93 HB2 -0.00 -0.10 0.05 -0.04 1.64 1.55 2nuxB1 LEU 93 HB3 -0.07 0.02 -0.20 -0.04 1.64 1.34 2nuxB1 LEU 93 HG 0.15 -0.03 -0.17 -0.04 1.64 1.55 2nuxB1 LEU 93 HD13 0.10 0.01 -0.01 -0.04 0.93 0.99 2nuxB1 LEU 93 HD23 -0.03 -0.03 -0.22 -0.04 0.89 0.57 2nuxB1 GLY 94 H -0.08 0.35 0.16 -0.55 8.43 8.31 2nuxB1 GLY 94 HA2 0.10 0.03 0.31 -0.51 4.01 3.93 2nuxB1 GLY 94 HA3 0.39 0.12 0.44 -0.51 4.01 4.44 2nuxB1 VAL 95 H 0.23 0.61 0.23 -0.55 8.24 8.76 2nuxB1 VAL 95 HA 0.09 0.14 0.97 -0.75 4.13 4.58 2nuxB1 VAL 95 HB 0.14 0.00 -0.02 -0.04 2.12 2.21 2nuxB1 VAL 95 HG13 0.15 0.00 -0.08 -0.04 0.97 1.00 2nuxB1 VAL 95 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 2nuxB1 SER 96 H -0.00 0.74 0.29 -0.55 8.46 8.94 2nuxB1 SER 96 HA 0.24 0.36 0.97 -0.75 4.49 5.30 2nuxB1 SER 96 HB2 0.30 -0.00 -0.37 -0.04 3.95 3.84 2nuxB1 SER 96 HB3 0.10 -0.07 -0.35 -0.04 3.93 3.58 2nuxB1 SER 97 H 0.35 0.41 0.30 -0.55 8.46 8.97 2nuxB1 SER 97 HA 0.10 -0.07 0.54 -0.75 4.49 4.30 2nuxB1 SER 97 HB2 0.06 0.05 -0.07 -0.04 3.95 3.94 2nuxB1 SER 97 HB3 0.26 0.02 -0.02 -0.04 3.93 4.15 2nuxB1 HIS 98 H -0.24 0.05 0.15 -0.55 8.41 7.83 2nuxB1 HIS 98 HA 0.23 0.50 0.93 -0.75 4.63 5.54 2nuxB1 HIS 98 HB2 -0.05 -0.05 0.18 -0.04 3.26 3.31 2nuxB1 HIS 98 HB3 -0.22 -0.09 0.11 -0.04 3.20 2.96 2nuxB1 HIS 98 HD2 0.20 -0.04 -0.02 -0.04 6.97 7.06 2nuxB1 HIS 98 HE1 -0.11 -0.03 -0.19 -0.04 7.75 7.38 2nuxB1 SER 99 H 0.28 0.02 0.17 -0.55 8.46 8.39 2nuxB1 SER 99 HA -0.03 0.11 0.44 -0.75 4.49 4.26 2nuxB1 SER 99 HB2 0.09 0.03 0.10 -0.04 3.95 4.12 2nuxB1 SER 99 HB3 0.28 -0.08 0.07 -0.04 3.93 4.16 2nuxB1 PRO 100 HA -0.03 0.03 0.51 -0.51 4.44 4.44 2nuxB1 PRO 100 HB2 -0.10 0.03 -0.06 -0.04 2.28 2.11 2nuxB1 PRO 100 HB3 -0.11 0.03 0.08 -0.04 2.02 1.98 2nuxB1 PRO 100 HG2 -0.25 0.02 -0.02 -0.04 2.03 1.74 2nuxB1 PRO 100 HG3 -0.76 0.04 0.07 -0.04 2.03 1.34 2nuxB1 PRO 100 HD2 -0.23 0.04 0.19 -0.04 3.68 3.64 2nuxB1 PRO 100 HD3 -0.91 0.15 0.16 -0.04 3.65 3.01 2nuxB1 TYR 101 H -0.01 0.12 0.18 -0.55 8.29 8.03 2nuxB1 TYR 101 HA 0.22 0.37 0.81 -0.75 4.56 5.21 2nuxB1 TYR 101 HB2 0.01 0.01 0.17 -0.04 3.06 3.21 2nuxB1 TYR 101 HB3 0.03 0.05 -0.19 -0.04 2.98 2.84 2nuxB1 TYR 101 HD2 0.12 0.07 -0.07 -0.04 7.15 7.23 2nuxB1 TYR 101 HE2 0.14 -0.02 -0.15 -0.04 6.85 6.78 2nuxB1 TYR 102 H 0.20 0.26 0.11 -0.55 8.29 8.31 2nuxB1 TYR 102 HA -0.08 0.03 0.38 -0.75 4.56 4.15 2nuxB1 TYR 102 HB2 -0.22 -0.04 -0.08 -0.04 3.06 2.68 2nuxB1 TYR 102 HB3 -0.54 0.15 0.30 -0.04 2.98 2.86 2nuxB1 TYR 102 HD2 -0.93 0.00 -0.07 -0.04 7.15 6.12 2nuxB1 TYR 102 HE2 -0.29 -0.01 -0.02 -0.04 6.85 6.49 2nuxB1 PHE 103 H 0.24 0.50 -0.01 -0.55 8.34 8.50 2nuxB1 PHE 103 HA 0.04 0.08 0.44 -0.75 4.62 4.42 2nuxB1 PHE 103 HB2 0.12 -0.05 0.06 -0.04 3.15 3.25 2nuxB1 PHE 103 HB3 0.10 0.06 -0.01 -0.04 3.06 3.17 2nuxB1 PHE 103 HD2 0.08 0.09 0.11 -0.04 7.28 7.51 2nuxB1 PHE 103 HE2 -0.02 -0.02 0.06 -0.04 7.38 7.36 2nuxB1 PHE 103 HZ -0.07 -0.02 0.05 -0.04 7.32 7.24 2nuxB1 PRO 104 HA -0.02 0.12 0.65 -0.51 4.44 4.69 2nuxB1 PRO 104 HB2 -0.05 -0.02 0.04 -0.04 2.28 2.20 2nuxB1 PRO 104 HB3 -0.12 0.06 0.09 -0.04 2.02 2.01 2nuxB1 PRO 104 HG2 -0.02 -0.00 0.02 -0.04 2.03 1.99 2nuxB1 PRO 104 HG3 -0.12 0.03 0.09 -0.04 2.03 1.99 2nuxB1 PRO 104 HD2 0.09 0.03 0.21 -0.04 3.68 3.97 2nuxB1 PRO 104 HD3 -0.20 0.23 0.30 -0.04 3.65 3.94 2nuxB1 ARG 105 H 0.03 0.14 0.13 -0.55 8.46 8.21 2nuxB1 ARG 105 HA 0.07 0.02 0.28 -0.75 4.34 3.95 2nuxB1 ARG 105 HB2 0.02 0.18 -0.27 -0.04 1.90 1.79 2nuxB1 ARG 105 HB3 0.00 -0.03 0.16 -0.04 1.80 1.89 2nuxB1 ARG 105 HG2 -0.00 -0.00 0.02 -0.04 1.67 1.64 2nuxB1 ARG 105 HG3 -0.01 -0.05 -0.06 -0.04 1.67 1.51 2nuxB1 ARG 105 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.13 2nuxB1 ARG 105 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.10 2nuxB1 LEU 106 H 0.31 0.10 -0.29 -0.55 8.37 7.95 2nuxB1 LEU 106 HA -0.21 0.14 0.62 -0.75 4.35 4.14 2nuxB1 LEU 106 HB2 -0.14 -0.02 -0.02 -0.04 1.64 1.42 2nuxB1 LEU 106 HB3 -0.16 -0.03 -0.02 -0.04 1.64 1.39 2nuxB1 LEU 106 HG 0.23 0.12 -0.30 -0.04 1.64 1.65 2nuxB1 LEU 106 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.89 2nuxB1 LEU 106 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.85 2nuxB1 PRO 107 HA -0.14 0.11 0.47 -0.51 4.44 4.36 2nuxB1 PRO 107 HB2 -0.32 -0.16 0.02 -0.04 2.28 1.78 2nuxB1 PRO 107 HB3 -0.16 0.04 0.14 -0.04 2.02 2.00 2nuxB1 PRO 107 HG2 -0.69 0.05 0.09 -0.04 2.03 1.44 2nuxB1 PRO 107 HG3 -0.30 0.11 0.10 -0.04 2.03 1.90 2nuxB1 PRO 107 HD2 -1.89 0.05 0.20 -0.04 3.68 2.00 2nuxB1 PRO 107 HD3 -0.52 0.31 0.27 -0.04 3.65 3.66 2nuxB1 GLU 108 H -0.03 0.18 0.19 -0.55 8.60 8.40 2nuxB1 GLU 108 HA -0.01 0.16 0.47 -0.75 4.29 4.16 2nuxB1 GLU 108 HB2 0.03 0.06 0.17 -0.04 2.09 2.31 2nuxB1 GLU 108 HB3 0.03 0.00 0.10 -0.04 1.99 2.08 2nuxB1 GLU 108 HG2 0.06 -0.05 -0.00 -0.04 2.34 2.31 2nuxB1 GLU 108 HG3 0.06 0.06 0.10 -0.04 2.34 2.51 2nuxB1 LYS 109 H 0.05 0.11 -0.11 -0.55 8.42 7.91 2nuxB1 LYS 109 HA 0.10 0.09 0.39 -0.75 4.32 4.14 2nuxB1 LYS 109 HB2 0.11 0.07 0.06 -0.04 1.87 2.06 2nuxB1 LYS 109 HB3 0.08 0.03 0.08 -0.04 1.79 1.94 2nuxB1 LYS 109 HG2 0.11 -0.11 0.00 -0.04 1.46 1.42 2nuxB1 LYS 109 HG3 0.33 0.05 -0.18 -0.04 1.46 1.62 2nuxB1 LYS 109 HD2 0.10 0.04 -0.02 -0.04 1.69 1.77 2nuxB1 LYS 109 HD3 0.07 0.00 0.01 -0.04 1.68 1.72 2nuxB1 LYS 109 HE2 0.22 0.02 -0.03 -0.04 2.99 3.15 2nuxB1 LYS 109 HE3 0.09 0.04 -0.01 -0.04 2.99 3.07 2nuxB1 PHE 110 H 0.26 0.22 -0.60 -0.55 8.34 7.66 2nuxB1 PHE 110 HA -0.01 0.05 0.43 -0.75 4.62 4.34 2nuxB1 PHE 110 HB2 -0.08 0.32 0.02 -0.04 3.15 3.37 2nuxB1 PHE 110 HB3 -0.08 -0.00 -0.07 -0.04 3.06 2.86 2nuxB1 PHE 110 HD2 -0.05 -0.07 -0.07 -0.04 7.28 7.04 2nuxB1 PHE 110 HE2 -0.04 0.01 -0.00 -0.04 7.38 7.31 2nuxB1 PHE 110 HZ -0.03 0.02 0.01 -0.04 7.32 7.28 2nuxB1 LEU 111 H 0.08 0.32 -0.17 -0.55 8.37 8.05 2nuxB1 LEU 111 HA 0.03 0.04 0.46 -0.75 4.35 4.13 2nuxB1 LEU 111 HB2 0.06 0.16 0.18 -0.04 1.64 2.00 2nuxB1 LEU 111 HB3 0.15 -0.04 -0.02 -0.04 1.64 1.70 2nuxB1 LEU 111 HG -0.17 -0.01 0.01 -0.04 1.64 1.43 2nuxB1 LEU 111 HD13 -0.47 0.03 -0.07 -0.04 0.93 0.39 2nuxB1 LEU 111 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 2nuxB1 ALA 112 H 0.12 0.37 -0.13 -0.55 8.40 8.22 2nuxB1 ALA 112 HA 0.19 0.06 0.39 -0.75 4.34 4.22 2nuxB1 ALA 112 HB3 0.09 0.02 0.07 -0.04 1.41 1.55 2nuxB1 LYS 113 H 0.10 0.54 -0.17 -0.55 8.42 8.34 2nuxB1 LYS 113 HA 0.05 0.05 0.42 -0.75 4.32 4.09 2nuxB1 LYS 113 HB2 0.00 0.06 0.15 -0.04 1.87 2.04 2nuxB1 LYS 113 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.68 2nuxB1 LYS 113 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 2nuxB1 LYS 113 HG3 0.05 0.10 0.06 -0.04 1.46 1.62 2nuxB1 LYS 113 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 2nuxB1 LYS 113 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 2nuxB1 LYS 113 HE2 0.05 -0.03 -0.12 -0.04 2.99 2.85 2nuxB1 LYS 113 HE3 -0.11 -0.01 -0.06 -0.04 2.99 2.76 2nuxB1 TYR 114 H 0.14 0.52 -0.15 -0.55 8.29 8.25 2nuxB1 TYR 114 HA -0.08 -0.02 0.44 -0.75 4.56 4.14 2nuxB1 TYR 114 HB2 -0.10 0.03 0.16 -0.04 3.06 3.11 2nuxB1 TYR 114 HB3 -0.16 0.14 0.21 -0.04 2.98 3.12 2nuxB1 TYR 114 HD2 -0.58 -0.02 -0.03 -0.04 7.15 6.48 2nuxB1 TYR 114 HE2 -0.28 0.03 -0.05 -0.04 6.85 6.52 2nuxB1 TYR 115 H 0.21 0.45 -0.12 -0.55 8.29 8.28 2nuxB1 TYR 115 HA -0.07 0.01 0.40 -0.75 4.56 4.14 2nuxB1 TYR 115 HB2 0.09 0.11 0.06 -0.04 3.06 3.29 2nuxB1 TYR 115 HB3 0.06 0.00 -0.06 -0.04 2.98 2.94 2nuxB1 TYR 115 HD2 0.12 0.08 -0.03 -0.04 7.15 7.28 2nuxB1 TYR 115 HE2 0.17 -0.03 -0.04 -0.04 6.85 6.91 2nuxB1 GLU 116 H 0.12 0.44 -0.25 -0.55 8.60 8.36 2nuxB1 GLU 116 HA 0.06 0.04 0.42 -0.75 4.29 4.06 2nuxB1 GLU 116 HB2 0.07 0.17 0.13 -0.04 2.09 2.42 2nuxB1 GLU 116 HB3 0.04 0.04 0.12 -0.04 1.99 2.15 2nuxB1 GLU 116 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.23 2nuxB1 GLU 116 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 2nuxB1 GLU 117 H -0.04 0.47 -0.29 -0.55 8.60 8.20 2nuxB1 GLU 117 HA -0.03 0.06 0.53 -0.75 4.29 4.09 2nuxB1 GLU 117 HB2 -0.06 0.10 0.12 -0.04 2.09 2.21 2nuxB1 GLU 117 HB3 -0.13 0.05 0.08 -0.04 1.99 1.95 2nuxB1 GLU 117 HG2 -0.06 -0.07 -0.01 -0.04 2.34 2.16 2nuxB1 GLU 117 HG3 -0.05 -0.01 0.01 -0.04 2.34 2.24 2nuxB1 ILE 118 H -0.12 0.33 -0.11 -0.55 8.25 7.80 2nuxB1 ILE 118 HA -0.08 -0.00 0.44 -0.75 4.18 3.79 2nuxB1 ILE 118 HB -0.01 0.15 0.17 -0.04 1.89 2.15 2nuxB1 ILE 118 HG12 -0.23 -0.04 -0.05 -0.04 1.49 1.12 2nuxB1 ILE 118 HG13 -0.46 0.12 0.04 -0.04 1.21 0.87 2nuxB1 ILE 118 HG23 0.03 -0.00 -0.19 -0.04 0.93 0.73 2nuxB1 ILE 118 HD13 -0.39 -0.03 -0.12 -0.04 0.88 0.30 2nuxB1 ALA 119 H 0.03 0.53 -0.15 -0.55 8.40 8.26 2nuxB1 ALA 119 HA 0.03 0.07 0.37 -0.75 4.34 4.06 2nuxB1 ALA 119 HB3 0.03 0.01 0.05 -0.04 1.41 1.47 2nuxB1 ARG 120 H 0.00 0.25 -0.31 -0.55 8.46 7.85 2nuxB1 ARG 120 HA 0.00 0.04 0.42 -0.75 4.34 4.05 2nuxB1 ARG 120 HB2 -0.00 0.10 0.18 -0.04 1.90 2.13 2nuxB1 ARG 120 HB3 -0.01 0.02 0.14 -0.04 1.80 1.91 2nuxB1 ARG 120 HG2 -0.01 0.01 -0.09 -0.04 1.67 1.54 2nuxB1 ARG 120 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.66 2nuxB1 ARG 120 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.11 2nuxB1 ARG 120 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2nuxB1 ILE 121 H -0.01 0.29 -0.25 -0.55 8.25 7.74 2nuxB1 ILE 121 HA -0.00 0.08 0.59 -0.75 4.18 4.09 2nuxB1 ILE 121 HB -0.01 0.09 0.12 -0.04 1.89 2.05 2nuxB1 ILE 121 HG12 -0.02 0.03 -0.00 -0.04 1.49 1.47 2nuxB1 ILE 121 HG13 -0.01 -0.10 0.01 -0.04 1.21 1.06 2nuxB1 ILE 121 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 2nuxB1 ILE 121 HD13 -0.01 0.00 -0.05 -0.04 0.88 0.79 2nuxB1 SER 122 H 0.01 0.47 -0.01 -0.55 8.46 8.39 2nuxB1 SER 122 HA 0.03 -0.00 0.52 -0.75 4.49 4.29 2nuxB1 SER 122 HB2 0.06 -0.08 0.06 -0.04 3.95 3.96 2nuxB1 SER 122 HB3 0.05 0.10 0.07 -0.04 3.93 4.11 2nuxB1 SER 123 H -0.03 0.08 0.20 -0.55 8.46 8.16 2nuxB1 SER 123 HA -0.04 0.21 0.77 -0.75 4.49 4.67 2nuxB1 SER 123 HB2 -0.12 -0.03 0.17 -0.04 3.95 3.93 2nuxB1 SER 123 HB3 -0.07 0.03 0.06 -0.04 3.93 3.90 2nuxB1 HIS 124 H 0.07 -0.04 -0.07 -0.55 8.41 7.82 2nuxB1 HIS 124 HA 0.04 0.22 0.83 -0.75 4.63 4.97 2nuxB1 HIS 124 HB2 0.06 -0.09 -0.01 -0.04 3.26 3.18 2nuxB1 HIS 124 HB3 0.09 -0.01 0.03 -0.04 3.20 3.26 2nuxB1 HIS 124 HD2 -0.01 -0.12 -0.30 -0.04 6.97 6.49 2nuxB1 HIS 124 HE1 -0.02 -0.05 0.22 -0.04 7.75 7.86 2nuxB1 SER 125 H 0.21 0.18 0.16 -0.55 8.46 8.47 2nuxB1 SER 125 HA 0.04 0.13 0.47 -0.75 4.49 4.38 2nuxB1 SER 125 HB2 0.17 0.06 0.18 -0.04 3.95 4.33 2nuxB1 SER 125 HB3 -0.07 -0.04 0.06 -0.04 3.93 3.83 2nuxB1 LEU 126 H -0.01 0.35 0.28 -0.55 8.37 8.45 2nuxB1 LEU 126 HA 0.13 0.18 0.76 -0.75 4.35 4.67 2nuxB1 LEU 126 HB2 0.05 0.13 0.04 -0.04 1.64 1.82 2nuxB1 LEU 126 HB3 -0.00 0.00 0.04 -0.04 1.64 1.63 2nuxB1 LEU 126 HG 0.06 -0.09 -0.29 -0.04 1.64 1.27 2nuxB1 LEU 126 HD13 0.15 0.02 -0.08 -0.04 0.93 0.98 2nuxB1 LEU 126 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.77 2nuxB1 TYR 127 H 0.29 0.72 0.37 -0.55 8.29 9.12 2nuxB1 TYR 127 HA 0.06 0.25 0.96 -0.75 4.56 5.08 2nuxB1 TYR 127 HB2 0.15 0.06 -0.14 -0.04 3.06 3.08 2nuxB1 TYR 127 HB3 0.15 -0.10 -0.27 -0.04 2.98 2.73 2nuxB1 TYR 127 HD2 0.12 0.02 -0.30 -0.04 7.15 6.95 2nuxB1 TYR 127 HE2 0.16 0.15 -0.29 -0.04 6.85 6.83 2nuxB1 ILE 128 H 0.05 0.67 0.31 -0.55 8.25 8.73 2nuxB1 ILE 128 HA 0.12 0.14 0.78 -0.75 4.18 4.46 2nuxB1 ILE 128 HB -0.12 -0.03 0.16 -0.04 1.89 1.86 2nuxB1 ILE 128 HG12 -0.11 0.09 -0.06 -0.04 1.49 1.36 2nuxB1 ILE 128 HG13 -0.23 0.01 -0.08 -0.04 1.21 0.88 2nuxB1 ILE 128 HG23 -0.18 -0.02 -0.20 -0.04 0.93 0.50 2nuxB1 ILE 128 HD13 -0.44 0.01 -0.18 -0.04 0.88 0.24 2nuxB1 TYR 129 H 0.40 0.59 0.19 -0.55 8.29 8.93 2nuxB1 TYR 129 HA 0.11 0.17 0.85 -0.75 4.56 4.93 2nuxB1 TYR 129 HB2 0.36 0.02 -0.18 -0.04 3.06 3.22 2nuxB1 TYR 129 HB3 0.33 -0.00 -0.33 -0.04 2.98 2.94 2nuxB1 TYR 129 HD2 0.25 0.12 -0.08 -0.04 7.15 7.40 2nuxB1 TYR 129 HE2 0.13 -0.03 -0.06 -0.04 6.85 6.84 2nuxB1 ASN 130 H 0.24 0.77 0.29 -0.55 8.53 9.28 2nuxB1 ASN 130 HA 0.16 0.08 0.87 -0.75 4.76 5.12 2nuxB1 ASN 130 HB2 0.12 0.08 -0.00 -0.04 2.88 3.04 2nuxB1 ASN 130 HB3 0.20 -0.04 0.24 -0.04 2.79 3.15 2nuxB1 ASN 130 HD21 0.28 -0.05 -0.01 -0.04 7.03 7.21 2nuxB1 ASN 130 HD22 0.31 -0.04 -0.05 -0.04 7.74 7.92 2nuxB1 TYR 131 H 0.09 0.22 0.12 -0.55 8.29 8.16 2nuxB1 TYR 131 HA -0.03 0.31 0.96 -0.75 4.56 5.05 2nuxB1 TYR 131 HB2 -0.50 0.03 -0.13 -0.04 3.06 2.42 2nuxB1 TYR 131 HB3 -0.28 -0.01 0.23 -0.04 2.98 2.88 2nuxB1 TYR 131 HD2 -0.09 0.02 -0.01 -0.04 7.15 7.03 2nuxB1 TYR 131 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.80 2nuxB1 PRO 132 HA 0.03 0.09 0.34 -0.51 4.44 4.40 2nuxB1 PRO 132 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 2nuxB1 PRO 132 HB3 0.02 0.05 -0.20 -0.04 2.02 1.85 2nuxB1 PRO 132 HG2 -0.04 0.03 0.02 -0.04 2.03 2.00 2nuxB1 PRO 132 HG3 0.08 0.04 0.04 -0.04 2.03 2.15 2nuxB1 PRO 132 HD2 0.11 0.24 0.21 -0.04 3.68 4.21 2nuxB1 PRO 132 HD3 0.13 0.16 -0.26 -0.04 3.65 3.64 2nuxB1 ALA 133 H 0.09 0.14 -0.15 -0.55 8.40 7.93 2nuxB1 ALA 133 HA -0.06 0.12 0.36 -0.75 4.34 4.00 2nuxB1 ALA 133 HB3 0.04 -0.00 0.04 -0.04 1.41 1.45 2nuxB1 ALA 134 H -0.44 0.25 -0.40 -0.55 8.40 7.26 2nuxB1 ALA 134 HA -0.33 0.21 0.82 -0.75 4.34 4.28 2nuxB1 ALA 134 HB3 -0.93 -0.00 0.05 -0.04 1.41 0.49 2nuxB1 THR 135 H -0.18 0.35 0.19 -0.55 8.28 8.10 2nuxB1 THR 135 HA 0.03 0.09 0.63 -0.75 4.39 4.38 2nuxB1 THR 135 HB 0.23 0.28 -0.01 -0.04 4.32 4.78 2nuxB1 THR 135 HG23 -0.10 -0.02 0.05 -0.04 1.22 1.10 2nuxB1 GLY 136 H -0.10 0.41 0.04 -0.55 8.43 8.23 2nuxB1 GLY 136 HA2 -0.18 0.05 0.29 -0.51 4.01 3.65 2nuxB1 GLY 136 HA3 -0.34 0.14 0.63 -0.51 4.01 3.93 2nuxB1 TYR 137 H 0.06 0.05 -0.14 -0.55 8.29 7.71 2nuxB1 TYR 137 HA 0.04 0.19 0.93 -0.75 4.56 4.97 2nuxB1 TYR 137 HB2 0.08 -0.03 -0.08 -0.04 3.06 2.99 2nuxB1 TYR 137 HB3 0.09 0.02 -0.12 -0.04 2.98 2.92 2nuxB1 TYR 137 HD2 0.06 0.07 -0.08 -0.04 7.15 7.15 2nuxB1 TYR 137 HE2 0.04 0.04 -0.10 -0.04 6.85 6.79 2nuxB1 ASP 138 H 0.19 0.26 0.13 -0.55 8.40 8.43 2nuxB1 ASP 138 HA 0.17 0.07 0.79 -0.75 4.63 4.91 2nuxB1 ASP 138 HB2 0.09 -0.02 -0.02 -0.04 2.71 2.72 2nuxB1 ASP 138 HB3 0.14 0.03 0.06 -0.04 2.70 2.88 2nuxB1 ILE 139 H 0.24 0.13 0.04 -0.55 8.25 8.11 2nuxB1 ILE 139 HA 0.17 0.15 0.64 -0.75 4.18 4.38 2nuxB1 ILE 139 HB 0.17 -0.04 0.10 -0.04 1.89 2.08 2nuxB1 ILE 139 HG12 0.25 0.05 -0.10 -0.04 1.49 1.66 2nuxB1 ILE 139 HG13 0.23 -0.10 -0.14 -0.04 1.21 1.16 2nuxB1 ILE 139 HG23 0.04 0.03 -0.20 -0.04 0.93 0.76 2nuxB1 ILE 139 HD13 0.19 -0.00 -0.10 -0.04 0.88 0.93 2nuxB1 PRO 140 HA 0.08 0.20 0.50 -0.51 4.44 4.71 2nuxB1 PRO 140 HB2 0.04 -0.08 0.05 -0.04 2.28 2.25 2nuxB1 PRO 140 HB3 0.05 0.07 0.05 -0.04 2.02 2.15 2nuxB1 PRO 140 HG2 0.07 -0.12 0.06 -0.04 2.03 2.00 2nuxB1 PRO 140 HG3 0.07 0.08 0.08 -0.04 2.03 2.22 2nuxB1 PRO 140 HD2 0.11 0.04 0.22 -0.04 3.68 4.00 2nuxB1 PRO 140 HD3 0.12 0.43 0.32 -0.04 3.65 4.48 2nuxB1 PRO 141 HA 0.12 0.10 0.39 -0.51 4.44 4.54 2nuxB1 PRO 141 HB2 0.01 0.03 -0.04 -0.04 2.28 2.23 2nuxB1 PRO 141 HB3 0.05 0.17 -0.01 -0.04 2.02 2.19 2nuxB1 PRO 141 HG2 -0.10 0.07 0.00 -0.04 2.03 1.97 2nuxB1 PRO 141 HG3 -0.03 0.09 -0.01 -0.04 2.03 2.04 2nuxB1 PRO 141 HD2 -0.05 0.06 0.17 -0.04 3.68 3.82 2nuxB1 PRO 141 HD3 -0.13 0.15 0.16 -0.04 3.65 3.79 2nuxB1 SER 142 H 0.03 0.06 -0.31 -0.55 8.46 7.70 2nuxB1 SER 142 HA 0.02 0.11 0.32 -0.75 4.49 4.19 2nuxB1 SER 142 HB2 0.04 -0.07 0.00 -0.04 3.95 3.89 2nuxB1 SER 142 HB3 0.03 0.04 -0.02 -0.04 3.93 3.94 2nuxB1 ILE 143 H 0.05 0.20 -0.27 -0.55 8.25 7.68 2nuxB1 ILE 143 HA 0.05 0.06 0.40 -0.75 4.18 3.93 2nuxB1 ILE 143 HB 0.07 0.13 0.01 -0.04 1.89 2.05 2nuxB1 ILE 143 HG12 0.07 -0.02 -0.02 -0.04 1.49 1.47 2nuxB1 ILE 143 HG13 0.07 -0.07 0.02 -0.04 1.21 1.18 2nuxB1 ILE 143 HG23 0.10 -0.01 -0.13 -0.04 0.93 0.85 2nuxB1 ILE 143 HD13 0.10 -0.02 -0.01 -0.04 0.88 0.92 2nuxB1 LEU 144 H 0.03 0.20 -0.22 -0.55 8.37 7.84 2nuxB1 LEU 144 HA -0.02 0.01 0.41 -0.75 4.35 4.00 2nuxB1 LEU 144 HB2 0.02 0.06 -0.00 -0.04 1.64 1.68 2nuxB1 LEU 144 HB3 -0.05 0.04 -0.03 -0.04 1.64 1.56 2nuxB1 LEU 144 HG 0.01 0.06 -0.15 -0.04 1.64 1.52 2nuxB1 LEU 144 HD13 -0.11 -0.01 -0.15 -0.04 0.93 0.63 2nuxB1 LEU 144 HD23 -0.18 -0.02 -0.16 -0.04 0.89 0.49 2nuxB1 LYS 145 H 0.02 0.42 -0.25 -0.55 8.42 8.05 2nuxB1 LYS 145 HA 0.00 0.09 0.33 -0.75 4.32 3.99 2nuxB1 LYS 145 HB2 0.01 0.06 0.06 -0.04 1.87 1.97 2nuxB1 LYS 145 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 2nuxB1 LYS 145 HG2 0.01 0.07 0.04 -0.04 1.46 1.54 2nuxB1 LYS 145 HG3 0.02 0.08 -0.02 -0.04 1.46 1.49 2nuxB1 LYS 145 HD2 0.01 -0.07 -0.07 -0.04 1.69 1.52 2nuxB1 LYS 145 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 2nuxB1 LYS 145 HE2 0.00 0.15 0.00 -0.04 2.99 3.10 2nuxB1 LYS 145 HE3 0.01 -0.07 -0.19 -0.04 2.99 2.70 2nuxB1 SER 146 H 0.01 0.11 -0.45 -0.55 8.46 7.59 2nuxB1 SER 146 HA 0.01 0.07 0.58 -0.75 4.49 4.40 2nuxB1 SER 146 HB2 0.02 -0.00 0.10 -0.04 3.95 4.03 2nuxB1 SER 146 HB3 0.02 -0.04 -0.00 -0.04 3.93 3.86 2nuxB1 LEU 147 H 0.01 0.02 -0.05 -0.55 8.37 7.81 2nuxB1 LEU 147 HA 0.01 0.05 0.26 -0.75 4.35 3.92 2nuxB1 LEU 147 HB2 -0.02 0.02 0.01 -0.04 1.64 1.60 2nuxB1 LEU 147 HB3 0.01 0.01 -0.04 -0.04 1.64 1.58 2nuxB1 LEU 147 HG 0.02 0.08 0.08 -0.04 1.64 1.78 2nuxB1 LEU 147 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.76 2nuxB1 LEU 147 HD23 0.05 0.00 -0.09 -0.04 0.89 0.81 2nuxB1 PRO 148 HA -0.02 0.21 0.65 -0.51 4.44 4.78 2nuxB1 PRO 148 HB2 -0.01 -0.01 0.17 -0.04 2.28 2.40 2nuxB1 PRO 148 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 2nuxB1 PRO 148 HG2 0.01 -0.00 0.12 -0.04 2.03 2.12 2nuxB1 PRO 148 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 2nuxB1 PRO 148 HD2 0.01 0.00 0.06 -0.04 3.68 3.71 2nuxB1 PRO 148 HD3 0.01 0.11 0.14 -0.04 3.65 3.87 2nuxB1 VAL 149 H -0.04 0.42 -0.22 -0.55 8.24 7.86 2nuxB1 VAL 149 HA -0.08 0.05 0.58 -0.75 4.13 3.93 2nuxB1 VAL 149 HB -0.08 0.09 -0.02 -0.04 2.12 2.08 2nuxB1 VAL 149 HG13 -0.13 -0.03 -0.22 -0.04 0.97 0.55 2nuxB1 VAL 149 HG23 -0.08 -0.02 -0.15 -0.04 0.95 0.66 2nuxB1 LYS 150 H -0.21 0.66 0.40 -0.55 8.42 8.71 2nuxB1 LYS 150 HA -0.13 0.22 0.85 -0.75 4.32 4.50 2nuxB1 LYS 150 HB2 -0.16 -0.02 0.07 -0.04 1.87 1.72 2nuxB1 LYS 150 HB3 -0.58 -0.03 -0.01 -0.04 1.79 1.13 2nuxB1 LYS 150 HG2 -0.18 -0.06 -0.19 -0.04 1.46 0.99 2nuxB1 LYS 150 HG3 -0.08 0.04 0.05 -0.04 1.46 1.43 2nuxB1 LYS 150 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 2nuxB1 LYS 150 HD3 -0.07 -0.04 -0.11 -0.04 1.68 1.42 2nuxB1 LYS 150 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 2nuxB1 LYS 150 HE3 0.13 0.02 -0.01 -0.04 2.99 3.09 2nuxB1 GLY 151 H -0.44 0.32 0.32 -0.55 8.43 8.08 2nuxB1 GLY 151 HA2 -0.15 0.37 0.88 -0.51 4.01 4.61 2nuxB1 GLY 151 HA3 -0.09 -0.04 0.24 -0.51 4.01 3.60 2nuxB1 ILE 152 H -0.08 0.68 0.31 -0.55 8.25 8.61 2nuxB1 ILE 152 HA -0.02 0.18 0.94 -0.75 4.18 4.53 2nuxB1 ILE 152 HB -0.26 -0.03 0.09 -0.04 1.89 1.65 2nuxB1 ILE 152 HG12 -0.26 -0.02 -0.07 -0.04 1.49 1.10 2nuxB1 ILE 152 HG13 -0.20 0.02 -0.52 -0.04 1.21 0.47 2nuxB1 ILE 152 HG23 -0.51 -0.03 -0.19 -0.04 0.93 0.15 2nuxB1 ILE 152 HD13 -0.59 0.01 -0.15 -0.04 0.88 0.11 2nuxB1 LYS 153 H 0.11 0.69 0.22 -0.55 8.42 8.89 2nuxB1 LYS 153 HA 0.11 0.25 0.88 -0.75 4.32 4.80 2nuxB1 LYS 153 HB2 -0.21 0.05 -0.10 -0.04 1.87 1.57 2nuxB1 LYS 153 HB3 -0.10 -0.05 0.10 -0.04 1.79 1.70 2nuxB1 LYS 153 HG2 -0.03 -0.10 -0.37 -0.04 1.46 0.93 2nuxB1 LYS 153 HG3 -0.20 0.05 -0.18 -0.04 1.46 1.09 2nuxB1 LYS 153 HD2 -1.25 0.04 -0.14 -0.04 1.69 0.30 2nuxB1 LYS 153 HD3 -1.38 -0.05 -0.11 -0.04 1.68 0.09 2nuxB1 LYS 153 HE2 -0.08 -0.08 -0.09 -0.04 2.99 2.70 2nuxB1 LYS 153 HE3 -0.31 0.19 -0.04 -0.04 2.99 2.79 2nuxB1 ASP 154 H 0.08 0.75 0.22 -0.55 8.40 8.90 2nuxB1 ASP 154 HA 0.15 0.26 0.99 -0.75 4.63 5.28 2nuxB1 ASP 154 HB2 0.19 0.07 -0.08 -0.04 2.71 2.85 2nuxB1 ASP 154 HB3 0.18 -0.05 0.16 -0.04 2.70 2.94 2nuxB1 THR 155 H 0.06 0.58 0.21 -0.55 8.28 8.59 2nuxB1 THR 155 HA -0.07 -0.13 0.74 -0.75 4.39 4.18 2nuxB1 THR 155 HB -0.54 -0.00 0.23 -0.04 4.32 3.97 2nuxB1 THR 155 HG23 -0.46 -0.00 -0.13 -0.04 1.22 0.58 2nuxB1 ASN 156 H -0.01 0.26 0.13 -0.55 8.53 8.37 2nuxB1 ASN 156 HA -0.01 0.05 0.62 -0.75 4.76 4.67 2nuxB1 ASN 156 HB2 -0.02 0.13 -0.58 -0.04 2.88 2.37 2nuxB1 ASN 156 HB3 0.02 0.06 -0.17 -0.04 2.79 2.66 2nuxB1 ASN 156 HD21 -0.78 0.02 -0.03 -0.04 7.03 6.20 2nuxB1 ASN 156 HD22 -0.67 0.06 -0.10 -0.04 7.74 6.99 2nuxB1 GLN 157 H -0.01 0.19 0.11 -0.55 8.47 8.22 2nuxB1 GLN 157 HA 0.01 0.12 0.62 -0.75 4.36 4.36 2nuxB1 GLN 157 HB2 -0.00 0.02 0.08 -0.04 2.15 2.21 2nuxB1 GLN 157 HB3 0.00 0.06 0.08 -0.04 2.02 2.13 2nuxB1 GLN 157 HG2 0.01 -0.06 -0.02 -0.04 2.40 2.29 2nuxB1 GLN 157 HG3 0.01 0.08 0.01 -0.04 2.39 2.45 2nuxB1 GLN 157 HE21 0.03 -0.02 -0.07 -0.04 6.97 6.86 2nuxB1 GLN 157 HE22 0.02 0.06 0.02 -0.04 7.69 7.75 2nuxB1 ASP 158 H -0.02 0.05 -0.22 -0.55 8.40 7.67 2nuxB1 ASP 158 HA -0.01 0.19 0.74 -0.75 4.63 4.81 2nuxB1 ASP 158 HB2 -0.01 0.08 0.05 -0.04 2.71 2.79 2nuxB1 ASP 158 HB3 0.01 -0.01 0.14 -0.04 2.70 2.80 2nuxB1 LEU 159 H -0.02 0.32 0.13 -0.55 8.37 8.26 2nuxB1 LEU 159 HA 0.04 0.08 0.33 -0.75 4.35 4.04 2nuxB1 LEU 159 HB2 -0.06 0.01 0.11 -0.04 1.64 1.67 2nuxB1 LEU 159 HB3 -0.01 0.08 -0.06 -0.04 1.64 1.61 2nuxB1 LEU 159 HG 0.01 0.02 0.01 -0.04 1.64 1.63 2nuxB1 LEU 159 HD13 -0.07 0.02 -0.02 -0.04 0.93 0.82 2nuxB1 LEU 159 HD23 0.07 0.01 -0.04 -0.04 0.89 0.89 2nuxB1 ALA 160 H -0.00 0.10 -0.20 -0.55 8.40 7.75 2nuxB1 ALA 160 HA -0.02 0.14 0.38 -0.75 4.34 4.09 2nuxB1 ALA 160 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 2nuxB1 HIS 161 H 0.09 0.18 -0.46 -0.55 8.41 7.68 2nuxB1 HIS 161 HA -0.12 0.09 0.37 -0.75 4.63 4.21 2nuxB1 HIS 161 HB2 -0.04 -0.07 0.05 -0.04 3.26 3.16 2nuxB1 HIS 161 HB3 -0.02 0.18 0.08 -0.04 3.20 3.40 2nuxB1 HIS 161 HD2 -0.06 0.00 -0.03 -0.04 6.97 6.83 2nuxB1 HIS 161 HE1 0.22 0.02 -0.10 -0.04 7.75 7.85 2nuxB1 SER 162 H 0.11 0.24 -0.18 -0.55 8.46 8.10 2nuxB1 SER 162 HA 0.27 0.05 0.40 -0.75 4.49 4.46 2nuxB1 SER 162 HB2 0.08 0.12 0.12 -0.04 3.95 4.23 2nuxB1 SER 162 HB3 0.11 0.01 -0.05 -0.04 3.93 3.95 2nuxB1 LEU 163 H 0.01 0.50 -0.13 -0.55 8.37 8.20 2nuxB1 LEU 163 HA 0.00 0.07 0.35 -0.75 4.35 4.02 2nuxB1 LEU 163 HB2 -0.00 0.04 0.07 -0.04 1.64 1.70 2nuxB1 LEU 163 HB3 -0.02 0.04 0.07 -0.04 1.64 1.68 2nuxB1 LEU 163 HG -0.02 -0.00 -0.03 -0.04 1.64 1.55 2nuxB1 LEU 163 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2nuxB1 LEU 163 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 2nuxB1 GLU 164 H -0.13 0.33 -0.50 -0.55 8.60 7.76 2nuxB1 GLU 164 HA -0.09 0.03 0.43 -0.75 4.29 3.90 2nuxB1 GLU 164 HB2 -0.17 0.05 0.10 -0.04 2.09 2.03 2nuxB1 GLU 164 HB3 -0.41 0.12 0.07 -0.04 1.99 1.73 2nuxB1 GLU 164 HG2 -0.20 -0.01 -0.06 -0.04 2.34 2.03 2nuxB1 GLU 164 HG3 -0.11 -0.01 0.06 -0.04 2.34 2.24 2nuxB1 TYR 165 H -0.14 0.34 -0.32 -0.55 8.29 7.62 2nuxB1 TYR 165 HA -0.08 0.01 0.46 -0.75 4.56 4.19 2nuxB1 TYR 165 HB2 -0.06 0.16 0.13 -0.04 3.06 3.25 2nuxB1 TYR 165 HB3 -0.06 0.04 -0.12 -0.04 2.98 2.81 2nuxB1 TYR 165 HD2 -0.03 -0.00 0.00 -0.04 7.15 7.08 2nuxB1 TYR 165 HE2 0.09 -0.05 -0.10 -0.04 6.85 6.74 2nuxB1 LYS 166 H 0.06 0.23 -0.13 -0.55 8.42 8.03 2nuxB1 LYS 166 HA -0.00 0.13 0.29 -0.75 4.32 3.98 2nuxB1 LYS 166 HB2 -0.00 0.03 0.18 -0.04 1.87 2.03 2nuxB1 LYS 166 HB3 -0.01 0.02 -0.07 -0.04 1.79 1.68 2nuxB1 LYS 166 HG2 -0.03 -0.09 0.05 -0.04 1.46 1.35 2nuxB1 LYS 166 HG3 -0.02 0.01 0.06 -0.04 1.46 1.47 2nuxB1 LYS 166 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 2nuxB1 LYS 166 HD3 -0.04 0.13 0.04 -0.04 1.68 1.77 2nuxB1 LYS 166 HE2 -0.07 -0.15 0.06 -0.04 2.99 2.80 2nuxB1 LYS 166 HE3 -0.03 0.11 0.03 -0.04 2.99 3.06 2nuxB1 LEU 167 H -0.02 0.40 -0.25 -0.55 8.37 7.96 2nuxB1 LEU 167 HA -0.02 0.02 0.34 -0.75 4.35 3.94 2nuxB1 LEU 167 HB2 -0.04 0.02 0.16 -0.04 1.64 1.74 2nuxB1 LEU 167 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.51 2nuxB1 LEU 167 HG -0.02 -0.03 0.01 -0.04 1.64 1.56 2nuxB1 LEU 167 HD13 -0.02 0.13 -0.00 -0.04 0.93 0.99 2nuxB1 LEU 167 HD23 -0.04 -0.04 -0.06 -0.04 0.89 0.72 2nuxB1 ASN 168 H -0.02 0.53 -0.09 -0.55 8.53 8.41 2nuxB1 ASN 168 HA -0.01 0.04 0.39 -0.75 4.76 4.42 2nuxB1 ASN 168 HB2 -0.01 0.04 0.09 -0.04 2.88 2.96 2nuxB1 ASN 168 HB3 -0.01 -0.08 0.07 -0.04 2.79 2.73 2nuxB1 ASN 168 HD21 -0.06 -0.08 0.00 -0.04 7.03 6.85 2nuxB1 ASN 168 HD22 -0.05 -0.10 0.00 -0.04 7.74 7.55 2nuxB1 LEU 169 H 0.02 0.56 -0.36 -0.55 8.37 8.04 2nuxB1 LEU 169 HA 0.00 0.18 0.91 -0.75 4.35 4.68 2nuxB1 LEU 169 HB2 0.02 0.06 0.04 -0.04 1.64 1.72 2nuxB1 LEU 169 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 2nuxB1 LEU 169 HG 0.06 -0.12 -0.29 -0.04 1.64 1.26 2nuxB1 LEU 169 HD13 0.06 -0.05 -0.11 -0.04 0.93 0.79 2nuxB1 LEU 169 HD23 0.01 0.04 -0.15 -0.04 0.89 0.75 2nuxB1 PRO 170 HA -0.02 0.04 0.43 -0.51 4.44 4.38 2nuxB1 PRO 170 HB2 -0.01 0.00 0.02 -0.04 2.28 2.24 2nuxB1 PRO 170 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.02 2nuxB1 PRO 170 HG2 -0.01 -0.03 0.05 -0.04 2.03 2.01 2nuxB1 PRO 170 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2nuxB1 PRO 170 HD2 -0.01 0.14 0.06 -0.04 3.68 3.83 2nuxB1 PRO 170 HD3 -0.01 0.22 -0.38 -0.04 3.65 3.44 2nuxB1 GLY 171 H -0.02 0.09 0.16 -0.55 8.43 8.11 2nuxB1 GLY 171 HA2 -0.03 -0.07 0.37 -0.51 4.01 3.78 2nuxB1 GLY 171 HA3 -0.03 0.09 0.44 -0.51 4.01 4.01 2nuxB1 VAL 172 H -0.04 0.55 -0.45 -0.55 8.24 7.75 2nuxB1 VAL 172 HA -0.08 0.19 0.53 -0.75 4.13 4.01 2nuxB1 VAL 172 HB -0.06 0.06 -0.08 -0.04 2.12 2.01 2nuxB1 VAL 172 HG13 -0.13 -0.05 -0.52 -0.04 0.97 0.22 2nuxB1 VAL 172 HG23 -0.06 0.07 -0.16 -0.04 0.95 0.76 2nuxB1 LYS 173 H -0.13 0.72 0.36 -0.55 8.42 8.81 2nuxB1 LYS 173 HA -0.19 0.09 0.67 -0.75 4.32 4.13 2nuxB1 LYS 173 HB2 -0.13 -0.09 0.15 -0.04 1.87 1.77 2nuxB1 LYS 173 HB3 -0.40 -0.06 -0.02 -0.04 1.79 1.28 2nuxB1 LYS 173 HG2 -0.05 0.18 0.11 -0.04 1.46 1.66 2nuxB1 LYS 173 HG3 0.07 -0.05 0.00 -0.04 1.46 1.43 2nuxB1 LYS 173 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 2nuxB1 LYS 173 HD3 -0.06 0.04 -0.05 -0.04 1.68 1.57 2nuxB1 LYS 173 HE2 0.00 0.07 0.00 -0.04 2.99 3.03 2nuxB1 LYS 173 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.96 2nuxB1 VAL 174 H -0.32 0.20 0.20 -0.55 8.24 7.78 2nuxB1 VAL 174 HA -0.25 0.22 0.99 -0.75 4.13 4.34 2nuxB1 VAL 174 HB -0.08 -0.03 0.10 -0.04 2.12 2.06 2nuxB1 VAL 174 HG13 0.04 0.00 -0.13 -0.04 0.97 0.85 2nuxB1 VAL 174 HG23 -0.04 0.03 -0.26 -0.04 0.95 0.64 2nuxB1 TYR 175 H -0.03 0.65 0.31 -0.55 8.29 8.67 2nuxB1 TYR 175 HA -0.00 0.29 0.80 -0.75 4.56 4.89 2nuxB1 TYR 175 HB2 -0.05 -0.12 -0.16 -0.04 3.06 2.68 2nuxB1 TYR 175 HB3 -0.04 -0.02 -0.57 -0.04 2.98 2.31 2nuxB1 TYR 175 HD2 0.01 -0.03 -0.45 -0.04 7.15 6.64 2nuxB1 TYR 175 HE2 0.14 0.09 -0.24 -0.04 6.85 6.80 2nuxB1 ASN 176 H 0.09 0.41 0.27 -0.55 8.53 8.75 2nuxB1 ASN 176 HA 0.07 0.25 0.89 -0.75 4.76 5.21 2nuxB1 ASN 176 HB2 0.06 0.03 0.12 -0.04 2.88 3.06 2nuxB1 ASN 176 HB3 0.05 0.01 0.15 -0.04 2.79 2.96 2nuxB1 ASN 176 HD21 0.05 0.24 0.07 -0.04 7.03 7.35 2nuxB1 ASN 176 HD22 0.08 -0.03 0.05 -0.04 7.74 7.80 2nuxB1 GLY 177 H -0.00 0.51 0.08 -0.55 8.43 8.47 2nuxB1 GLY 177 HA2 -0.07 0.31 0.53 -0.51 4.01 4.27 2nuxB1 GLY 177 HA3 -0.08 -0.03 0.26 -0.51 4.01 3.64 2nuxB1 SER 178 H -0.02 0.16 -0.21 -0.55 8.46 7.84 2nuxB1 SER 178 HA -0.08 0.15 0.82 -0.75 4.49 4.62 2nuxB1 SER 178 HB2 -0.02 0.02 -0.05 -0.04 3.95 3.85 2nuxB1 SER 178 HB3 -0.00 0.08 0.04 -0.04 3.93 4.00 2nuxB1 ASN 179 H -0.20 0.19 0.19 -0.55 8.53 8.17 2nuxB1 ASN 179 HA -0.20 0.12 0.43 -0.75 4.76 4.36 2nuxB1 ASN 179 HB2 -0.64 0.02 0.11 -0.04 2.88 2.34 2nuxB1 ASN 179 HB3 -0.90 0.11 0.02 -0.04 2.79 1.97 2nuxB1 ASN 179 HD21 -0.19 -0.04 0.06 -0.04 7.03 6.81 2nuxB1 ASN 179 HD22 -0.65 0.08 0.06 -0.04 7.74 7.20 2nuxB1 THR 180 H -0.11 0.05 -0.15 -0.55 8.28 7.52 2nuxB1 THR 180 HA -0.04 0.21 0.50 -0.75 4.39 4.31 2nuxB1 THR 180 HB 0.02 0.09 0.14 -0.04 4.32 4.53 2nuxB1 THR 180 HG23 -0.04 0.00 0.01 -0.04 1.22 1.15 2nuxB1 LEU 181 H 0.00 0.25 -0.61 -0.55 8.37 7.47 2nuxB1 LEU 181 HA 0.27 0.23 0.82 -0.75 4.35 4.92 2nuxB1 LEU 181 HB2 0.08 0.01 -0.02 -0.04 1.64 1.68 2nuxB1 LEU 181 HB3 0.21 -0.02 0.14 -0.04 1.64 1.92 2nuxB1 LEU 181 HG 0.07 -0.14 -0.28 -0.04 1.64 1.25 2nuxB1 LEU 181 HD13 0.04 0.04 0.02 -0.04 0.93 0.98 2nuxB1 LEU 181 HD23 0.15 0.08 0.01 -0.04 0.89 1.09 2nuxB1 ILE 182 H -0.00 0.29 -0.14 -0.55 8.25 7.85 2nuxB1 ILE 182 HA 0.01 0.07 0.28 -0.75 4.18 3.78 2nuxB1 ILE 182 HB -0.01 0.00 0.11 -0.04 1.89 1.95 2nuxB1 ILE 182 HG12 -0.03 -0.01 -0.00 -0.04 1.49 1.40 2nuxB1 ILE 182 HG13 -0.06 0.03 0.18 -0.04 1.21 1.32 2nuxB1 ILE 182 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.75 2nuxB1 ILE 182 HD13 -0.05 -0.02 0.01 -0.04 0.88 0.78 2nuxB1 TYR 183 H 0.03 0.10 -0.20 -0.55 8.29 7.67 2nuxB1 TYR 183 HA -0.11 0.13 0.27 -0.75 4.56 4.10 2nuxB1 TYR 183 HB2 -0.20 0.06 -0.00 -0.04 3.06 2.87 2nuxB1 TYR 183 HB3 -0.50 -0.08 -0.00 -0.04 2.98 2.36 2nuxB1 TYR 183 HD2 -0.62 -0.02 -0.19 -0.04 7.15 6.29 2nuxB1 TYR 183 HE2 -0.05 0.03 -0.04 -0.04 6.85 6.74 2nuxB1 TYR 184 H -0.13 0.06 -0.31 -0.55 8.29 7.36 2nuxB1 TYR 184 HA -0.13 0.09 0.32 -0.75 4.56 4.09 2nuxB1 TYR 184 HB2 0.04 0.07 0.09 -0.04 3.06 3.21 2nuxB1 TYR 184 HB3 0.02 -0.00 -0.01 -0.04 2.98 2.94 2nuxB1 TYR 184 HD2 0.08 0.01 0.04 -0.04 7.15 7.24 2nuxB1 TYR 184 HE2 0.12 0.05 0.01 -0.04 6.85 6.99 2nuxB1 SER 185 H 0.10 0.54 -0.08 -0.55 8.46 8.47 2nuxB1 SER 185 HA 0.05 -0.04 0.49 -0.75 4.49 4.23 2nuxB1 SER 185 HB2 0.03 0.13 0.07 -0.04 3.95 4.14 2nuxB1 SER 185 HB3 0.05 0.05 0.11 -0.04 3.93 4.09 2nuxB1 LEU 186 H -0.04 0.53 -0.23 -0.55 8.37 8.08 2nuxB1 LEU 186 HA -0.02 0.08 0.38 -0.75 4.35 4.04 2nuxB1 LEU 186 HB2 -0.10 0.10 0.01 -0.04 1.64 1.61 2nuxB1 LEU 186 HB3 -0.05 0.03 0.04 -0.04 1.64 1.61 2nuxB1 LEU 186 HG -0.01 0.07 -0.07 -0.04 1.64 1.59 2nuxB1 LEU 186 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.65 2nuxB1 LEU 186 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.70 2nuxB1 LEU 187 H -0.08 0.24 -0.57 -0.55 8.37 7.42 2nuxB1 LEU 187 HA -0.08 0.21 0.84 -0.75 4.35 4.57 2nuxB1 LEU 187 HB2 -0.14 -0.01 0.10 -0.04 1.64 1.55 2nuxB1 LEU 187 HB3 -0.09 -0.05 0.16 -0.04 1.64 1.61 2nuxB1 LEU 187 HG -0.40 0.09 -0.15 -0.04 1.64 1.13 2nuxB1 LEU 187 HD13 -0.65 -0.06 -0.08 -0.04 0.93 0.10 2nuxB1 LEU 187 HD23 -0.14 0.01 -0.01 -0.04 0.89 0.71 2nuxB1 SER 188 H -0.02 0.16 -0.13 -0.55 8.46 7.93 2nuxB1 SER 188 HA -0.01 0.14 0.77 -0.75 4.49 4.64 2nuxB1 SER 188 HB2 -0.00 -0.08 0.02 -0.04 3.95 3.86 2nuxB1 SER 188 HB3 0.00 0.03 -0.24 -0.04 3.93 3.68 2nuxB1 LEU 189 H 0.00 0.45 0.32 -0.55 8.37 8.60 2nuxB1 LEU 189 HA -0.02 0.16 0.82 -0.75 4.35 4.55 2nuxB1 LEU 189 HB2 0.02 0.08 0.28 -0.04 1.64 1.98 2nuxB1 LEU 189 HB3 -0.02 0.10 0.26 -0.04 1.64 1.93 2nuxB1 LEU 189 HG 0.02 -0.03 -0.02 -0.04 1.64 1.57 2nuxB1 LEU 189 HD13 0.05 -0.05 -0.02 -0.04 0.93 0.87 2nuxB1 LEU 189 HD23 0.01 0.03 -0.19 -0.04 0.89 0.69 2nuxB1 ASP 190 H -0.11 0.53 0.38 -0.55 8.40 8.65 2nuxB1 ASP 190 HA -0.01 0.22 0.76 -0.75 4.63 4.85 2nuxB1 ASP 190 HB2 -0.47 0.01 0.07 -0.04 2.71 2.27 2nuxB1 ASP 190 HB3 -0.05 0.00 0.16 -0.04 2.70 2.77 2nuxB1 GLY 191 H 0.08 0.11 -0.00 -0.55 8.43 8.07 2nuxB1 GLY 191 HA2 0.10 0.06 0.15 -0.51 4.01 3.81 2nuxB1 GLY 191 HA3 0.27 0.26 0.83 -0.51 4.01 4.85 2nuxB1 VAL 192 H 0.03 0.67 0.35 -0.55 8.24 8.74 2nuxB1 VAL 192 HA 0.06 0.17 0.86 -0.75 4.13 4.46 2nuxB1 VAL 192 HB -0.02 -0.07 -0.01 -0.04 2.12 1.98 2nuxB1 VAL 192 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 2nuxB1 VAL 192 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 2nuxB1 VAL 193 H -0.05 0.44 -0.17 -0.55 8.24 7.92 2nuxB1 VAL 193 HA -0.15 0.32 0.56 -0.75 4.13 4.10 2nuxB1 VAL 193 HB -0.22 -0.09 -0.05 -0.04 2.12 1.72 2nuxB1 VAL 193 HG13 -0.43 -0.02 -0.21 -0.04 0.97 0.27 2nuxB1 VAL 193 HG23 -0.33 0.01 -0.32 -0.04 0.95 0.26 2nuxB1 ALA 194 H -0.06 0.45 -0.01 -0.55 8.40 8.24 2nuxB1 ALA 194 HA -0.06 0.19 0.86 -0.75 4.34 4.58 2nuxB1 ALA 194 HB3 -0.06 0.01 -0.11 -0.04 1.41 1.20 2nuxB1 SER 195 H 0.00 0.19 0.15 -0.55 8.46 8.26 2nuxB1 SER 195 HA 0.10 0.19 0.29 -0.75 4.49 4.32 2nuxB1 SER 195 HB2 0.20 0.08 0.05 -0.04 3.95 4.24 2nuxB1 SER 195 HB3 0.11 -0.00 0.12 -0.04 3.93 4.12 2nuxB1 PHE 196 H 0.19 0.03 -0.27 -0.55 8.34 7.74 2nuxB1 PHE 196 HA -0.07 0.10 0.40 -0.75 4.62 4.29 2nuxB1 PHE 196 HB2 -0.12 -0.02 -0.00 -0.04 3.15 2.97 2nuxB1 PHE 196 HB3 -0.40 0.08 0.02 -0.04 3.06 2.71 2nuxB1 PHE 196 HD2 0.04 -0.03 -0.10 -0.04 7.28 7.15 2nuxB1 PHE 196 HE2 0.12 0.07 -0.03 -0.04 7.38 7.50 2nuxB1 PHE 196 HZ 0.12 0.01 -0.07 -0.04 7.32 7.34 2nuxB1 THR 197 H 0.02 0.47 -0.45 -0.55 8.28 7.77 2nuxB1 THR 197 HA -0.10 0.04 0.19 -0.75 4.39 3.76 2nuxB1 THR 197 HB -0.04 0.04 -0.08 -0.04 4.32 4.20 2nuxB1 THR 197 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.03 2nuxB1 ASN 198 H 0.05 0.37 -0.43 -0.55 8.53 7.98 2nuxB1 ASN 198 HA 0.13 0.10 0.43 -0.75 4.76 4.67 2nuxB1 ASN 198 HB2 0.17 0.10 0.08 -0.04 2.88 3.19 2nuxB1 ASN 198 HB3 0.16 0.01 -0.09 -0.04 2.79 2.83 2nuxB1 ASN 198 HD21 0.10 0.35 -0.06 -0.04 7.03 7.37 2nuxB1 ASN 198 HD22 0.12 0.17 0.09 -0.04 7.74 8.08 2nuxB1 PHE 199 H -0.20 0.12 -0.22 -0.55 8.34 7.49 2nuxB1 PHE 199 HA -0.05 0.32 0.99 -0.75 4.62 5.13 2nuxB1 PHE 199 HB2 -0.20 0.11 -0.25 -0.04 3.15 2.78 2nuxB1 PHE 199 HB3 -0.15 -0.01 -0.28 -0.04 3.06 2.57 2nuxB1 PHE 199 HD2 -0.74 0.02 -0.14 -0.04 7.28 6.38 2nuxB1 PHE 199 HE2 -0.81 -0.05 -0.08 -0.04 7.38 6.40 2nuxB1 PHE 199 HZ -1.26 -0.05 -0.07 -0.04 7.32 5.90 2nuxB1 ILE 200 H -0.70 0.41 0.01 -0.55 8.25 7.42 2nuxB1 ILE 200 HA -0.20 0.29 0.76 -0.75 4.18 4.28 2nuxB1 ILE 200 HB -0.25 -0.10 0.13 -0.04 1.89 1.62 2nuxB1 ILE 200 HG12 -1.40 0.02 0.03 -0.04 1.49 0.10 2nuxB1 ILE 200 HG13 -0.41 -0.04 -0.02 -0.04 1.21 0.71 2nuxB1 ILE 200 HG23 -0.67 0.01 -0.16 -0.04 0.93 0.08 2nuxB1 ILE 200 HD13 -0.22 -0.02 -0.03 -0.04 0.88 0.57 2nuxB1 PRO 201 HA -0.08 -0.06 0.40 -0.51 4.44 4.19 2nuxB1 PRO 201 HB2 -0.03 0.13 -0.08 -0.04 2.28 2.26 2nuxB1 PRO 201 HB3 -0.04 0.13 0.08 -0.04 2.02 2.15 2nuxB1 PRO 201 HG2 0.00 -0.01 0.01 -0.04 2.03 1.99 2nuxB1 PRO 201 HG3 0.00 0.12 -0.06 -0.04 2.03 2.06 2nuxB1 PRO 201 HD2 -0.03 0.24 -0.40 -0.04 3.68 3.45 2nuxB1 PRO 201 HD3 -0.06 0.17 -0.50 -0.04 3.65 3.23 2nuxB1 GLU 202 H -0.01 0.22 -0.13 -0.55 8.60 8.13 2nuxB1 GLU 202 HA -0.00 0.22 0.36 -0.75 4.29 4.11 2nuxB1 GLU 202 HB2 0.03 0.03 0.02 -0.04 2.09 2.13 2nuxB1 GLU 202 HB3 0.02 0.09 0.09 -0.04 1.99 2.15 2nuxB1 GLU 202 HG2 0.02 -0.11 -0.16 -0.04 2.34 2.05 2nuxB1 GLU 202 HG3 0.05 0.11 -0.11 -0.04 2.34 2.35 2nuxB1 VAL 203 H -0.05 0.17 -0.58 -0.55 8.24 7.24 2nuxB1 VAL 203 HA -0.01 0.12 0.42 -0.75 4.13 3.91 2nuxB1 VAL 203 HB -0.09 0.13 0.08 -0.04 2.12 2.20 2nuxB1 VAL 203 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.79 2nuxB1 VAL 203 HG23 -0.02 0.00 -0.04 -0.04 0.95 0.85 2nuxB1 ILE 204 H -0.06 0.42 -0.03 -0.55 8.25 8.03 2nuxB1 ILE 204 HA -0.02 -0.02 0.45 -0.75 4.18 3.84 2nuxB1 ILE 204 HB -0.05 0.15 0.09 -0.04 1.89 2.05 2nuxB1 ILE 204 HG12 -0.03 -0.07 -0.04 -0.04 1.49 1.31 2nuxB1 ILE 204 HG13 -0.06 0.06 -0.04 -0.04 1.21 1.12 2nuxB1 ILE 204 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.74 2nuxB1 ILE 204 HD13 -0.04 -0.03 -0.22 -0.04 0.88 0.55 2nuxB1 VAL 205 H -0.02 0.67 -0.07 -0.55 8.24 8.26 2nuxB1 VAL 205 HA -0.01 0.03 0.42 -0.75 4.13 3.81 2nuxB1 VAL 205 HB -0.01 0.06 0.12 -0.04 2.12 2.24 2nuxB1 VAL 205 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.88 2nuxB1 VAL 205 HG23 -0.02 0.11 -0.05 -0.04 0.95 0.95 2nuxB1 LYS 206 H -0.00 0.47 -0.31 -0.55 8.42 8.03 2nuxB1 LYS 206 HA 0.01 0.01 0.43 -0.75 4.32 4.02 2nuxB1 LYS 206 HB2 0.02 0.16 0.18 -0.04 1.87 2.18 2nuxB1 LYS 206 HB3 0.01 0.08 0.18 -0.04 1.79 2.02 2nuxB1 LYS 206 HG2 0.03 0.06 0.03 -0.04 1.46 1.53 2nuxB1 LYS 206 HG3 0.02 -0.10 -0.12 -0.04 1.46 1.22 2nuxB1 LYS 206 HD2 0.02 -0.10 0.10 -0.04 1.69 1.67 2nuxB1 LYS 206 HD3 0.04 0.06 0.07 -0.04 1.68 1.82 2nuxB1 LYS 206 HE2 0.06 0.20 0.11 -0.04 2.99 3.31 2nuxB1 LYS 206 HE3 0.03 -0.10 0.03 -0.04 2.99 2.91 2nuxB1 GLN 207 H 0.00 0.43 -0.26 -0.55 8.47 8.10 2nuxB1 GLN 207 HA 0.03 -0.04 0.41 -0.75 4.36 4.01 2nuxB1 GLN 207 HB2 0.01 0.18 0.18 -0.04 2.15 2.47 2nuxB1 GLN 207 HB3 0.04 -0.07 -0.06 -0.04 2.02 1.89 2nuxB1 GLN 207 HG2 0.04 -0.01 0.11 -0.04 2.40 2.50 2nuxB1 GLN 207 HG3 0.01 0.15 0.06 -0.04 2.39 2.58 2nuxB1 GLN 207 HE21 0.01 -0.18 -0.05 -0.04 6.97 6.71 2nuxB1 GLN 207 HE22 0.02 0.30 0.01 -0.04 7.69 7.99 2nuxB1 ARG 208 H 0.00 0.49 -0.17 -0.55 8.46 8.23 2nuxB1 ARG 208 HA -0.01 -0.00 0.36 -0.75 4.34 3.94 2nuxB1 ARG 208 HB2 -0.01 -0.05 0.08 -0.04 1.90 1.88 2nuxB1 ARG 208 HB3 -0.00 0.17 0.17 -0.04 1.80 2.09 2nuxB1 ARG 208 HG2 -0.00 -0.05 -0.19 -0.04 1.67 1.39 2nuxB1 ARG 208 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.63 2nuxB1 ARG 208 HD2 0.00 0.15 0.05 -0.04 3.22 3.39 2nuxB1 ARG 208 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 2nuxB1 ASP 209 H 0.00 0.55 -0.14 -0.55 8.40 8.26 2nuxB1 ASP 209 HA 0.00 0.04 0.44 -0.75 4.63 4.36 2nuxB1 ASP 209 HB2 0.01 0.07 0.15 -0.04 2.71 2.91 2nuxB1 ASP 209 HB3 0.01 -0.06 0.05 -0.04 2.70 2.65 2nuxB1 LEU 210 H 0.02 0.71 -0.06 -0.55 8.37 8.48 2nuxB1 LEU 210 HA 0.02 0.01 0.48 -0.75 4.35 4.10 2nuxB1 LEU 210 HB2 0.03 0.10 0.13 -0.04 1.64 1.87 2nuxB1 LEU 210 HB3 0.03 -0.02 0.07 -0.04 1.64 1.68 2nuxB1 LEU 210 HG 0.02 0.18 0.07 -0.04 1.64 1.87 2nuxB1 LEU 210 HD13 0.02 -0.05 -0.23 -0.04 0.93 0.63 2nuxB1 LEU 210 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 2nuxB1 ILE 211 H 0.01 0.57 -0.26 -0.55 8.25 8.02 2nuxB1 ILE 211 HA 0.01 -0.11 0.36 -0.75 4.18 3.69 2nuxB1 ILE 211 HB -0.02 0.20 0.14 -0.04 1.89 2.17 2nuxB1 ILE 211 HG12 -0.04 -0.14 -0.05 -0.04 1.49 1.22 2nuxB1 ILE 211 HG13 0.03 0.08 0.01 -0.04 1.21 1.29 2nuxB1 ILE 211 HG23 -0.06 0.00 -0.12 -0.04 0.93 0.71 2nuxB1 ILE 211 HD13 -0.12 -0.03 -0.13 -0.04 0.88 0.56 2nuxB1 LYS 212 H -0.00 0.53 -0.08 -0.55 8.42 8.31 2nuxB1 LYS 212 HA -0.00 0.05 0.48 -0.75 4.32 4.09 2nuxB1 LYS 212 HB2 0.00 0.08 0.18 -0.04 1.87 2.09 2nuxB1 LYS 212 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.75 2nuxB1 LYS 212 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 2nuxB1 LYS 212 HG3 -0.00 0.16 0.09 -0.04 1.46 1.66 2nuxB1 LYS 212 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.66 2nuxB1 LYS 212 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.53 2nuxB1 LYS 212 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2nuxB1 LYS 212 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2nuxB1 GLN 213 H 0.01 0.32 -0.38 -0.55 8.47 7.87 2nuxB1 GLN 213 HA 0.01 0.09 0.61 -0.75 4.36 4.31 2nuxB1 GLN 213 HB2 0.01 0.03 0.14 -0.04 2.15 2.28 2nuxB1 GLN 213 HB3 0.01 -0.08 0.11 -0.04 2.02 2.02 2nuxB1 GLN 213 HG2 0.01 -0.04 0.03 -0.04 2.40 2.35 2nuxB1 GLN 213 HG3 0.01 0.22 0.06 -0.04 2.39 2.63 2nuxB1 GLN 213 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 2nuxB1 GLN 213 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2nuxB1 GLY 214 H 0.01 0.32 -0.48 -0.55 8.43 7.73 2nuxB1 GLY 214 HA2 0.01 0.05 0.32 -0.51 4.01 3.88 2nuxB1 GLY 214 HA3 0.01 0.10 0.66 -0.51 4.01 4.28 2nuxB1 LYS 215 H 0.02 0.60 -0.06 -0.55 8.42 8.43 2nuxB1 LYS 215 HA 0.03 0.08 0.68 -0.75 4.32 4.36 2nuxB1 LYS 215 HB2 0.02 0.11 0.23 -0.04 1.87 2.19 2nuxB1 LYS 215 HB3 0.02 -0.18 0.14 -0.04 1.79 1.74 2nuxB1 LYS 215 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 2nuxB1 LYS 215 HG3 0.02 0.11 -0.07 -0.04 1.46 1.47 2nuxB1 LYS 215 HD2 0.02 0.04 0.04 -0.04 1.69 1.75 2nuxB1 LYS 215 HD3 0.02 -0.08 0.03 -0.04 1.68 1.61 2nuxB1 LYS 215 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 2nuxB1 LYS 215 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.94 2nuxB1 LEU 216 H 0.05 0.45 -0.10 -0.55 8.37 8.22 2nuxB1 LEU 216 HA 0.15 0.12 0.35 -0.75 4.35 4.22 2nuxB1 LEU 216 HB2 0.09 0.02 0.13 -0.04 1.64 1.84 2nuxB1 LEU 216 HB3 0.24 -0.04 -0.03 -0.04 1.64 1.76 2nuxB1 LEU 216 HG 0.02 0.01 -0.01 -0.04 1.64 1.62 2nuxB1 LEU 216 HD13 0.02 0.06 -0.11 -0.04 0.93 0.86 2nuxB1 LEU 216 HD23 0.05 0.01 0.02 -0.04 0.89 0.93 2nuxB1 ASP 217 H 0.05 0.19 -0.02 -0.55 8.40 8.07 2nuxB1 ASP 217 HA -0.02 0.03 0.37 -0.75 4.63 4.26 2nuxB1 ASP 217 HB2 0.01 0.03 0.06 -0.04 2.71 2.77 2nuxB1 ASP 217 HB3 -0.00 0.04 0.02 -0.04 2.70 2.71 2nuxB1 ASP 218 H 0.02 0.16 -0.47 -0.55 8.40 7.56 2nuxB1 ASP 218 HA -0.00 0.06 0.46 -0.75 4.63 4.39 2nuxB1 ASP 218 HB2 0.02 0.17 0.08 -0.04 2.71 2.93 2nuxB1 ASP 218 HB3 0.01 0.07 0.02 -0.04 2.70 2.76 2nuxB1 ALA 219 H 0.06 0.37 -0.13 -0.55 8.40 8.16 2nuxB1 ALA 219 HA 0.04 0.06 0.49 -0.75 4.34 4.19 2nuxB1 ALA 219 HB3 0.22 0.03 0.10 -0.04 1.41 1.72 2nuxB1 LEU 220 H -0.09 0.78 -0.03 -0.55 8.37 8.48 2nuxB1 LEU 220 HA -0.78 -0.04 0.39 -0.75 4.35 3.17 2nuxB1 LEU 220 HB2 -0.65 0.02 0.02 -0.04 1.64 1.00 2nuxB1 LEU 220 HB3 -0.22 0.10 0.10 -0.04 1.64 1.58 2nuxB1 LEU 220 HG -0.25 -0.01 -0.17 -0.04 1.64 1.18 2nuxB1 LEU 220 HD13 -0.72 -0.02 0.02 -0.04 0.93 0.16 2nuxB1 LEU 220 HD23 -0.15 0.00 -0.04 -0.04 0.89 0.67 2nuxB1 ARG 221 H -0.09 0.61 -0.17 -0.55 8.46 8.25 2nuxB1 ARG 221 HA -0.07 -0.02 0.42 -0.75 4.34 3.91 2nuxB1 ARG 221 HB2 -0.04 0.05 0.15 -0.04 1.90 2.02 2nuxB1 ARG 221 HB3 -0.03 0.15 0.13 -0.04 1.80 2.01 2nuxB1 ARG 221 HG2 -0.02 -0.02 -0.13 -0.04 1.67 1.46 2nuxB1 ARG 221 HG3 -0.03 -0.07 0.07 -0.04 1.67 1.61 2nuxB1 ARG 221 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.14 2nuxB1 ARG 221 HD3 -0.01 0.06 -0.01 -0.04 3.22 3.22 2nuxB1 LEU 222 H -0.04 0.45 -0.32 -0.55 8.37 7.91 2nuxB1 LEU 222 HA -0.01 0.03 0.49 -0.75 4.35 4.10 2nuxB1 LEU 222 HB2 -0.01 0.17 0.16 -0.04 1.64 1.92 2nuxB1 LEU 222 HB3 -0.01 -0.09 0.02 -0.04 1.64 1.52 2nuxB1 LEU 222 HG -0.01 0.19 0.08 -0.04 1.64 1.86 2nuxB1 LEU 222 HD13 0.01 0.02 -0.04 -0.04 0.93 0.87 2nuxB1 LEU 222 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 2nuxB1 GLN 223 H -0.10 0.43 -0.25 -0.55 8.47 8.00 2nuxB1 GLN 223 HA -0.03 -0.02 0.49 -0.75 4.36 4.04 2nuxB1 GLN 223 HB2 -0.13 0.03 0.12 -0.04 2.15 2.12 2nuxB1 GLN 223 HB3 -0.24 0.20 0.15 -0.04 2.02 2.09 2nuxB1 GLN 223 HG2 -0.19 -0.03 -0.04 -0.04 2.40 2.11 2nuxB1 GLN 223 HG3 -0.07 0.00 -0.08 -0.04 2.39 2.20 2nuxB1 GLN 223 HE21 -0.04 0.48 0.25 -0.04 6.97 7.62 2nuxB1 GLN 223 HE22 -0.02 -0.00 0.04 -0.04 7.69 7.67 2nuxB1 GLU 224 H -0.08 0.49 -0.17 -0.55 8.60 8.30 2nuxB1 GLU 224 HA -0.02 -0.01 0.37 -0.75 4.29 3.86 2nuxB1 GLU 224 HB2 -0.02 0.12 0.11 -0.04 2.09 2.26 2nuxB1 GLU 224 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.93 2nuxB1 GLU 224 HG2 -0.08 0.19 0.18 -0.04 2.34 2.59 2nuxB1 GLU 224 HG3 -0.04 -0.02 0.06 -0.04 2.34 2.30 2nuxB1 LEU 225 H -0.01 0.41 -0.22 -0.55 8.37 8.01 2nuxB1 LEU 225 HA 0.04 0.01 0.42 -0.75 4.35 4.05 2nuxB1 LEU 225 HB2 0.02 0.16 0.16 -0.04 1.64 1.94 2nuxB1 LEU 225 HB3 0.04 -0.02 0.04 -0.04 1.64 1.65 2nuxB1 LEU 225 HG 0.00 0.10 0.08 -0.04 1.64 1.78 2nuxB1 LEU 225 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 2nuxB1 LEU 225 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2nuxB1 ILE 226 H 0.03 0.55 -0.10 -0.55 8.25 8.17 2nuxB1 ILE 226 HA 0.15 0.00 0.38 -0.75 4.18 3.96 2nuxB1 ILE 226 HB 0.03 0.12 0.18 -0.04 1.89 2.18 2nuxB1 ILE 226 HG12 0.06 -0.06 0.01 -0.04 1.49 1.46 2nuxB1 ILE 226 HG13 0.02 0.28 0.07 -0.04 1.21 1.54 2nuxB1 ILE 226 HG23 0.12 -0.03 -0.15 -0.04 0.93 0.83 2nuxB1 ILE 226 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.74 2nuxB1 ASN 227 H 0.04 0.73 -0.18 -0.55 8.53 8.58 2nuxB1 ASN 227 HA 0.06 -0.10 0.44 -0.75 4.76 4.40 2nuxB1 ASN 227 HB2 0.02 0.16 0.17 -0.04 2.88 3.19 2nuxB1 ASN 227 HB3 0.04 -0.07 0.05 -0.04 2.79 2.77 2nuxB1 ASN 227 HD21 0.04 0.16 0.11 -0.04 7.03 7.30 2nuxB1 ASN 227 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 2nuxB1 ARG 228 H 0.06 0.58 -0.09 -0.55 8.46 8.47 2nuxB1 ARG 228 HA 0.06 -0.01 0.47 -0.75 4.34 4.11 2nuxB1 ARG 228 HB2 0.06 0.12 0.19 -0.04 1.90 2.22 2nuxB1 ARG 228 HB3 0.06 -0.03 0.02 -0.04 1.80 1.80 2nuxB1 ARG 228 HG2 0.04 -0.06 0.05 -0.04 1.67 1.66 2nuxB1 ARG 228 HG3 0.03 0.13 0.05 -0.04 1.67 1.84 2nuxB1 ARG 228 HD2 0.03 0.01 -0.04 -0.04 3.22 3.17 2nuxB1 ARG 228 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.21 2nuxB1 LEU 229 H 0.13 0.60 -0.15 -0.55 8.37 8.41 2nuxB1 LEU 229 HA 0.10 0.02 0.46 -0.75 4.35 4.19 2nuxB1 LEU 229 HB2 0.24 0.21 0.21 -0.04 1.64 2.26 2nuxB1 LEU 229 HB3 0.12 -0.10 -0.06 -0.04 1.64 1.56 2nuxB1 LEU 229 HG 0.10 0.06 0.02 -0.04 1.64 1.78 2nuxB1 LEU 229 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.90 2nuxB1 LEU 229 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.90 2nuxB1 ALA 230 H 0.30 0.61 -0.06 -0.55 8.40 8.70 2nuxB1 ALA 230 HA 0.47 -0.08 0.37 -0.75 4.34 4.35 2nuxB1 ALA 230 HB3 0.09 0.04 0.10 -0.04 1.41 1.60 2nuxB1 ASP 231 H 0.11 0.50 -0.24 -0.55 8.40 8.22 2nuxB1 ASP 231 HA 0.08 -0.04 0.43 -0.75 4.63 4.35 2nuxB1 ASP 231 HB2 0.07 0.19 0.18 -0.04 2.71 3.11 2nuxB1 ASP 231 HB3 0.06 -0.01 -0.03 -0.04 2.70 2.68 2nuxB1 ILE 232 H 0.11 0.44 -0.13 -0.55 8.25 8.12 2nuxB1 ILE 232 HA 0.11 0.04 0.47 -0.75 4.18 4.05 2nuxB1 ILE 232 HB 0.10 0.08 0.17 -0.04 1.89 2.20 2nuxB1 ILE 232 HG12 0.09 -0.04 0.02 -0.04 1.49 1.51 2nuxB1 ILE 232 HG13 0.08 0.15 0.10 -0.04 1.21 1.50 2nuxB1 ILE 232 HG23 0.17 -0.02 -0.12 -0.04 0.93 0.92 2nuxB1 ILE 232 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.80 2nuxB1 LEU 233 H 0.14 0.62 -0.04 -0.55 8.37 8.54 2nuxB1 LEU 233 HA 0.20 0.04 0.30 -0.75 4.35 4.13 2nuxB1 LEU 233 HB2 0.19 0.09 0.07 -0.04 1.64 1.95 2nuxB1 LEU 233 HB3 0.12 -0.14 -0.07 -0.04 1.64 1.52 2nuxB1 LEU 233 HG -0.11 -0.02 -0.06 -0.04 1.64 1.40 2nuxB1 LEU 233 HD13 -0.05 0.05 -0.07 -0.04 0.93 0.82 2nuxB1 LEU 233 HD23 -0.30 -0.01 -0.11 -0.04 0.89 0.43 2nuxB1 ARG 234 H 0.13 0.50 -0.23 -0.55 8.46 8.31 2nuxB1 ARG 234 HA 0.11 -0.15 0.35 -0.75 4.34 3.90 2nuxB1 ARG 234 HB2 0.07 0.23 0.12 -0.04 1.90 2.28 2nuxB1 ARG 234 HB3 0.05 -0.02 -0.01 -0.04 1.80 1.78 2nuxB1 ARG 234 HG2 0.08 -0.13 0.07 -0.04 1.67 1.65 2nuxB1 ARG 234 HG3 0.11 0.24 0.09 -0.04 1.67 2.06 2nuxB1 ARG 234 HD2 0.06 0.06 0.01 -0.04 3.22 3.30 2nuxB1 ARG 234 HD3 0.05 -0.01 0.01 -0.04 3.22 3.22 2nuxB1 LYS 235 H 0.05 0.35 -0.34 -0.55 8.42 7.93 2nuxB1 LYS 235 HA -0.06 0.00 0.34 -0.75 4.32 3.86 2nuxB1 LYS 235 HB2 -0.28 0.13 0.08 -0.04 1.87 1.76 2nuxB1 LYS 235 HB3 -0.28 -0.06 0.04 -0.04 1.79 1.45 2nuxB1 LYS 235 HG2 -0.05 -0.07 0.06 -0.04 1.46 1.35 2nuxB1 LYS 235 HG3 0.00 0.11 0.13 -0.04 1.46 1.65 2nuxB1 LYS 235 HD2 -0.01 0.07 0.10 -0.04 1.69 1.81 2nuxB1 LYS 235 HD3 -0.08 -0.06 0.03 -0.04 1.68 1.52 2nuxB1 LYS 235 HE2 -0.00 -0.06 0.01 -0.04 2.99 2.90 2nuxB1 LYS 235 HE3 0.03 0.15 -0.01 -0.04 2.99 3.13 2nuxB1 TYR 236 H 0.20 0.33 -0.25 -0.55 8.29 8.02 2nuxB1 TYR 236 HA 0.02 0.11 0.61 -0.75 4.56 4.55 2nuxB1 TYR 236 HB2 0.02 0.05 -0.03 -0.04 3.06 3.06 2nuxB1 TYR 236 HB3 0.02 -0.07 0.02 -0.04 2.98 2.91 2nuxB1 TYR 236 HD2 0.01 0.03 -0.01 -0.04 7.15 7.14 2nuxB1 TYR 236 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 2nuxB1 GLY 237 H 0.13 0.36 -0.27 -0.55 8.43 8.11 2nuxB1 GLY 237 HA2 0.10 -0.01 0.38 -0.51 4.01 3.98 2nuxB1 GLY 237 HA3 0.12 0.18 0.79 -0.51 4.01 4.58 2nuxB1 SER 238 H 0.13 0.17 0.06 -0.55 8.46 8.28 2nuxB1 SER 238 HA 0.13 0.09 0.24 -0.75 4.49 4.20 2nuxB1 SER 238 HB2 0.16 -0.04 0.11 -0.04 3.95 4.14 2nuxB1 SER 238 HB3 0.24 -0.00 -0.04 -0.04 3.93 4.08 2nuxB1 ILE 239 H 0.15 0.12 -0.10 -0.55 8.25 7.87 2nuxB1 ILE 239 HA 0.17 0.05 0.33 -0.75 4.18 3.97 2nuxB1 ILE 239 HB 0.17 0.00 0.06 -0.04 1.89 2.08 2nuxB1 ILE 239 HG12 0.17 -0.02 0.01 -0.04 1.49 1.61 2nuxB1 ILE 239 HG13 0.16 -0.12 0.04 -0.04 1.21 1.25 2nuxB1 ILE 239 HG23 0.29 0.04 -0.04 -0.04 0.93 1.17 2nuxB1 ILE 239 HD13 0.16 0.03 -0.05 -0.04 0.88 0.98 2nuxB1 SER 240 H 0.15 0.09 -0.29 -0.55 8.46 7.87 2nuxB1 SER 240 HA 0.20 0.06 0.37 -0.75 4.49 4.37 2nuxB1 SER 240 HB2 0.12 0.17 0.02 -0.04 3.95 4.21 2nuxB1 SER 240 HB3 0.09 -0.06 0.08 -0.04 3.93 4.00 2nuxB1 ALA 241 H 0.09 0.51 -0.29 -0.55 8.40 8.16 2nuxB1 ALA 241 HA -0.05 0.01 0.47 -0.75 4.34 4.01 2nuxB1 ALA 241 HB3 -0.05 0.03 -0.00 -0.04 1.41 1.34 2nuxB1 ILE 242 H 0.02 0.53 -0.14 -0.55 8.25 8.10 2nuxB1 ILE 242 HA -0.38 -0.04 0.29 -0.75 4.18 3.29 2nuxB1 ILE 242 HB -0.00 0.22 0.13 -0.04 1.89 2.21 2nuxB1 ILE 242 HG12 0.01 -0.07 -0.06 -0.04 1.49 1.32 2nuxB1 ILE 242 HG13 0.05 0.22 -0.01 -0.04 1.21 1.43 2nuxB1 ILE 242 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 2nuxB1 ILE 242 HD13 0.24 -0.01 -0.12 -0.04 0.88 0.95 2nuxB1 TYR 243 H 0.23 0.34 -0.30 -0.55 8.29 8.02 2nuxB1 TYR 243 HA -0.09 0.02 0.28 -0.75 4.56 4.02 2nuxB1 TYR 243 HB2 -0.01 0.12 0.11 -0.04 3.06 3.24 2nuxB1 TYR 243 HB3 -0.07 0.16 -0.06 -0.04 2.98 2.97 2nuxB1 TYR 243 HD2 0.00 0.16 -0.20 -0.04 7.15 7.08 2nuxB1 TYR 243 HE2 0.09 -0.02 -0.16 -0.04 6.85 6.72 2nuxB1 VAL 244 H 0.01 0.31 -0.27 -0.55 8.24 7.75 2nuxB1 VAL 244 HA -0.04 0.04 0.49 -0.75 4.13 3.86 2nuxB1 VAL 244 HB -0.11 0.15 0.18 -0.04 2.12 2.30 2nuxB1 VAL 244 HG13 -0.08 -0.02 -0.07 -0.04 0.97 0.76 2nuxB1 VAL 244 HG23 -0.01 0.01 0.08 -0.04 0.95 0.98 2nuxB1 LEU 245 H -0.21 0.51 -0.04 -0.55 8.37 8.08 2nuxB1 LEU 245 HA -0.02 -0.01 0.40 -0.75 4.35 3.97 2nuxB1 LEU 245 HB2 -0.92 0.03 0.03 -0.04 1.64 0.74 2nuxB1 LEU 245 HB3 -0.58 -0.02 0.01 -0.04 1.64 1.01 2nuxB1 LEU 245 HG -0.38 0.15 -0.03 -0.04 1.64 1.34 2nuxB1 LEU 245 HD13 -0.86 -0.02 -0.11 -0.04 0.93 -0.10 2nuxB1 LEU 245 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 2nuxB1 VAL 246 H -0.12 0.60 -0.22 -0.55 8.24 7.95 2nuxB1 VAL 246 HA 0.03 0.06 0.47 -0.75 4.13 3.94 2nuxB1 VAL 246 HB -0.19 0.05 0.06 -0.04 2.12 2.00 2nuxB1 VAL 246 HG13 -0.33 0.03 -0.11 -0.04 0.97 0.51 2nuxB1 VAL 246 HG23 -0.07 0.09 -0.20 -0.04 0.95 0.72 2nuxB1 ASN 247 H -0.11 0.31 -0.22 -0.55 8.53 7.97 2nuxB1 ASN 247 HA -0.20 0.24 0.48 -0.75 4.76 4.53 2nuxB1 ASN 247 HB2 -0.09 -0.06 0.14 -0.04 2.88 2.83 2nuxB1 ASN 247 HB3 -0.07 0.13 0.17 -0.04 2.79 2.97 2nuxB1 ASN 247 HD21 -0.03 -0.04 -0.09 -0.04 7.03 6.83 2nuxB1 ASN 247 HD22 -0.05 -0.00 -0.02 -0.04 7.74 7.63 2nuxB1 GLU 248 H -0.04 0.38 -0.03 -0.55 8.60 8.37 2nuxB1 GLU 248 HA -0.08 0.01 0.37 -0.75 4.29 3.84 2nuxB1 GLU 248 HB2 0.05 -0.00 0.16 -0.04 2.09 2.26 2nuxB1 GLU 248 HB3 -0.19 -0.00 -0.05 -0.04 1.99 1.71 2nuxB1 GLU 248 HG2 -0.06 0.03 0.02 -0.04 2.34 2.29 2nuxB1 GLU 248 HG3 -0.07 -0.06 -0.04 -0.04 2.34 2.13 2nuxB1 PHE 249 H 0.27 0.71 -0.00 -0.55 8.34 8.77 2nuxB1 PHE 249 HA -0.01 0.07 0.61 -0.75 4.62 4.53 2nuxB1 PHE 249 HB2 0.09 0.09 0.19 -0.04 3.15 3.49 2nuxB1 PHE 249 HB3 0.05 0.06 0.11 -0.04 3.06 3.23 2nuxB1 PHE 249 HD2 0.02 0.08 0.06 -0.04 7.28 7.40 2nuxB1 PHE 249 HE2 -0.00 -0.05 -0.03 -0.04 7.38 7.25 2nuxB1 PHE 249 HZ 0.05 -0.06 -0.07 -0.04 7.32 7.21 2nuxB1 GLN 250 H -0.02 0.46 -0.06 -0.55 8.47 8.30 2nuxB1 GLN 250 HA 0.05 0.20 0.99 -0.75 4.36 4.85 2nuxB1 GLN 250 HB2 -0.52 0.12 0.14 -0.04 2.15 1.85 2nuxB1 GLN 250 HB3 0.06 -0.08 0.14 -0.04 2.02 2.10 2nuxB1 GLN 250 HG2 0.08 -0.03 -0.00 -0.04 2.40 2.40 2nuxB1 GLN 250 HG3 0.09 0.03 0.04 -0.04 2.39 2.51 2nuxB1 GLN 250 HE21 0.08 -0.18 -0.10 -0.04 6.97 6.73 2nuxB1 GLN 250 HE22 0.11 0.48 -0.12 -0.04 7.69 8.12 2nuxB1 GLY 251 H -0.10 0.44 -0.07 -0.55 8.43 8.16 2nuxB1 GLY 251 HA2 -0.03 0.04 0.32 -0.51 4.01 3.84 2nuxB1 GLY 251 HA3 0.03 0.03 0.37 -0.51 4.01 3.93 2nuxB1 TYR 252 H -0.46 0.26 -0.16 -0.55 8.29 7.38 2nuxB1 TYR 252 HA 0.00 0.12 0.78 -0.75 4.56 4.71 2nuxB1 TYR 252 HB2 0.01 -0.06 0.02 -0.04 3.06 2.99 2nuxB1 TYR 252 HB3 0.02 0.08 -0.09 -0.04 2.98 2.95 2nuxB1 TYR 252 HD2 0.02 0.10 -0.33 -0.04 7.15 6.91 2nuxB1 TYR 252 HE2 0.11 -0.00 -0.07 -0.04 6.85 6.84 2nuxB1 ASP 253 H 0.12 0.12 0.12 -0.55 8.40 8.22 2nuxB1 ASP 253 HA -0.04 0.12 0.60 -0.75 4.63 4.56 2nuxB1 ASP 253 HB2 0.00 0.05 0.09 -0.04 2.71 2.81 2nuxB1 ASP 253 HB3 0.03 -0.00 0.14 -0.04 2.70 2.83 2nuxB1 VAL 254 H -0.05 0.26 0.15 -0.55 8.24 8.04 2nuxB1 VAL 254 HA 0.03 0.16 0.80 -0.75 4.13 4.36 2nuxB1 VAL 254 HB -0.14 -0.04 0.07 -0.04 2.12 1.96 2nuxB1 VAL 254 HG13 -0.13 0.03 -0.21 -0.04 0.97 0.63 2nuxB1 VAL 254 HG23 -0.17 0.01 -0.03 -0.04 0.95 0.72 2nuxB1 GLY 255 H -0.10 -0.02 -0.10 -0.55 8.43 7.67 2nuxB1 GLY 255 HA2 -0.39 -0.06 0.32 -0.51 4.01 3.37 2nuxB1 GLY 255 HA3 -0.02 0.17 0.46 -0.51 4.01 4.11 2nuxB1 TYR 256 H 0.14 0.62 0.40 -0.55 8.29 8.90 2nuxB1 TYR 256 HA -0.27 0.12 0.89 -0.75 4.56 4.55 2nuxB1 TYR 256 HB2 -0.06 0.10 -0.05 -0.04 3.06 3.00 2nuxB1 TYR 256 HB3 -0.12 0.01 0.11 -0.04 2.98 2.94 2nuxB1 TYR 256 HD2 -0.00 0.06 -0.08 -0.04 7.15 7.09 2nuxB1 TYR 256 HE2 0.01 -0.06 -0.03 -0.04 6.85 6.74 2nuxB1 PRO 257 HA -0.09 0.13 0.60 -0.51 4.44 4.57 2nuxB1 PRO 257 HB2 -0.11 0.14 -0.02 -0.04 2.28 2.25 2nuxB1 PRO 257 HB3 -0.22 -0.05 -0.01 -0.04 2.02 1.70 2nuxB1 PRO 257 HG2 -0.12 0.16 -0.40 -0.04 2.03 1.62 2nuxB1 PRO 257 HG3 -0.11 -0.06 -0.15 -0.04 2.03 1.67 2nuxB1 PRO 257 HD2 -0.12 0.02 0.23 -0.04 3.68 3.76 2nuxB1 PRO 257 HD3 -0.71 0.11 0.17 -0.04 3.65 3.18 2nuxB1 ARG 258 H -0.34 0.10 0.12 -0.55 8.46 7.79 2nuxB1 ARG 258 HA -0.35 0.23 0.95 -0.75 4.34 4.41 2nuxB1 ARG 258 HB2 -1.45 -0.04 -0.08 -0.04 1.90 0.29 2nuxB1 ARG 258 HB3 -0.82 -0.05 0.07 -0.04 1.80 0.95 2nuxB1 ARG 258 HG2 -0.34 0.18 -0.13 -0.04 1.67 1.34 2nuxB1 ARG 258 HG3 -0.33 -0.02 0.05 -0.04 1.67 1.33 2nuxB1 ARG 258 HD2 -0.19 -0.01 0.07 -0.04 3.22 3.04 2nuxB1 ARG 258 HD3 -0.42 0.05 0.07 -0.04 3.22 2.88 2nuxB1 PRO 259 HA -0.78 -0.11 -0.04 -0.51 4.44 3.00 2nuxB1 PRO 259 HB2 -0.41 0.03 -0.07 -0.04 2.28 1.79 2nuxB1 PRO 259 HB3 -1.36 -0.00 -0.04 -0.04 2.02 0.57 2nuxB1 PRO 259 HG2 -0.23 0.03 0.03 -0.04 2.03 1.82 2nuxB1 PRO 259 HG3 -0.39 0.03 -0.01 -0.04 2.03 1.61 2nuxB1 PRO 259 HD2 -0.27 0.09 0.16 -0.04 3.68 3.62 2nuxB1 PRO 259 HD3 -0.25 0.27 0.12 -0.04 3.65 3.75 2nuxB1 PRO 260 HA -0.68 0.03 0.25 -0.51 4.44 3.54 2nuxB1 PRO 260 HB2 -0.00 0.00 0.06 -0.04 2.28 2.30 2nuxB1 PRO 260 HB3 -0.04 0.02 0.11 -0.04 2.02 2.08 2nuxB1 PRO 260 HG2 -0.06 0.01 -0.01 -0.04 2.03 1.93 2nuxB1 PRO 260 HG3 -0.04 0.03 0.08 -0.04 2.03 2.05 2nuxB1 PRO 260 HD2 -0.14 0.15 -0.11 -0.04 3.68 3.54 2nuxB1 PRO 260 HD3 -0.13 0.11 0.46 -0.04 3.65 4.05 2nuxB1 ILE 261 H -0.22 0.53 0.14 -0.55 8.25 8.15 2nuxB1 ILE 261 HA 0.01 0.06 0.70 -0.75 4.18 4.20 2nuxB1 ILE 261 HB -0.07 0.08 0.14 -0.04 1.89 2.00 2nuxB1 ILE 261 HG12 -0.05 0.06 0.03 -0.04 1.49 1.49 2nuxB1 ILE 261 HG13 0.04 -0.03 0.03 -0.04 1.21 1.20 2nuxB1 ILE 261 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.88 2nuxB1 ILE 261 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.80 2nuxB1 PHE 262 H 0.19 0.29 -0.13 -0.55 8.34 8.14 2nuxB1 PHE 262 HA -0.05 0.10 0.25 -0.75 4.62 4.16 2nuxB1 PHE 262 HB2 -0.00 -0.03 0.06 -0.04 3.15 3.13 2nuxB1 PHE 262 HB3 -0.02 0.13 -0.05 -0.04 3.06 3.08 2nuxB1 PHE 262 HD2 -0.03 0.10 0.04 -0.04 7.28 7.35 2nuxB1 PHE 262 HE2 -0.03 0.00 0.02 -0.04 7.38 7.33 2nuxB1 PHE 262 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.24 2nuxB1 PRO 263 HA 0.04 0.04 0.55 -0.51 4.44 4.56 2nuxB1 PRO 263 HB2 0.07 0.04 -0.09 -0.04 2.28 2.25 2nuxB1 PRO 263 HB3 0.16 0.01 0.13 -0.04 2.02 2.29 2nuxB1 PRO 263 HG2 -0.07 -0.02 0.05 -0.04 2.03 1.95 2nuxB1 PRO 263 HG3 -0.04 0.24 0.05 -0.04 2.03 2.24 2nuxB1 PRO 263 HD2 0.17 0.02 0.14 -0.04 3.68 3.97 2nuxB1 PRO 263 HD3 -0.06 0.18 0.10 -0.04 3.65 3.83 2nuxB1 LEU 264 H 0.08 0.14 0.14 -0.55 8.37 8.18 2nuxB1 LEU 264 HA 0.09 0.08 0.52 -0.75 4.35 4.29 2nuxB1 LEU 264 HB2 0.04 -0.00 0.08 -0.04 1.64 1.72 2nuxB1 LEU 264 HB3 0.05 -0.08 -0.04 -0.04 1.64 1.53 2nuxB1 LEU 264 HG 0.15 0.05 -0.01 -0.04 1.64 1.79 2nuxB1 LEU 264 HD13 0.09 0.09 -0.25 -0.04 0.93 0.82 2nuxB1 LEU 264 HD23 -0.11 -0.01 -0.12 -0.04 0.89 0.62 2nuxB1 THR 265 H 0.06 0.08 0.18 -0.55 8.28 8.05 2nuxB1 THR 265 HA 0.03 0.22 0.55 -0.75 4.39 4.44 2nuxB1 THR 265 HB 0.01 -0.05 0.18 -0.04 4.32 4.42 2nuxB1 THR 265 HG23 0.00 0.06 0.06 -0.04 1.22 1.31 2nuxB1 ASP 266 H 0.03 0.21 0.16 -0.55 8.40 8.25 2nuxB1 ASP 266 HA 0.03 0.13 0.42 -0.75 4.63 4.45 2nuxB1 ASP 266 HB2 0.02 -0.01 0.13 -0.04 2.71 2.81 2nuxB1 ASP 266 HB3 0.02 0.05 0.04 -0.04 2.70 2.77 2nuxB1 GLU 267 H 0.02 0.09 -0.14 -0.55 8.60 8.03 2nuxB1 GLU 267 HA 0.02 0.13 0.46 -0.75 4.29 4.15 2nuxB1 GLU 267 HB2 0.02 -0.03 0.04 -0.04 2.09 2.09 2nuxB1 GLU 267 HB3 0.03 0.07 -0.01 -0.04 1.99 2.04 2nuxB1 GLU 267 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 2nuxB1 GLU 267 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 2nuxB1 GLU 268 H 0.05 0.05 -0.31 -0.55 8.60 7.85 2nuxB1 GLU 268 HA 0.18 0.12 0.50 -0.75 4.29 4.33 2nuxB1 GLU 268 HB2 0.09 0.01 0.15 -0.04 2.09 2.30 2nuxB1 GLU 268 HB3 0.26 0.08 0.03 -0.04 1.99 2.32 2nuxB1 GLU 268 HG2 0.11 0.09 0.02 -0.04 2.34 2.52 2nuxB1 GLU 268 HG3 0.06 -0.11 0.02 -0.04 2.34 2.28 2nuxB1 ALA 269 H 0.02 0.62 -0.11 -0.55 8.40 8.38 2nuxB1 ALA 269 HA -0.11 0.04 0.39 -0.75 4.34 3.91 2nuxB1 ALA 269 HB3 -0.01 0.04 0.03 -0.04 1.41 1.42 2nuxB1 LEU 270 H -0.00 0.50 -0.17 -0.55 8.37 8.15 2nuxB1 LEU 270 HA -0.03 0.04 0.46 -0.75 4.35 4.07 2nuxB1 LEU 270 HB2 0.01 0.09 0.16 -0.04 1.64 1.85 2nuxB1 LEU 270 HB3 -0.00 -0.01 0.01 -0.04 1.64 1.59 2nuxB1 LEU 270 HG -0.01 -0.01 0.04 -0.04 1.64 1.61 2nuxB1 LEU 270 HD13 -0.00 0.07 0.03 -0.04 0.93 0.99 2nuxB1 LEU 270 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2nuxB1 SER 271 H 0.03 0.34 -0.36 -0.55 8.46 7.93 2nuxB1 SER 271 HA 0.05 0.02 0.43 -0.75 4.49 4.23 2nuxB1 SER 271 HB2 0.10 0.08 0.16 -0.04 3.95 4.25 2nuxB1 SER 271 HB3 0.23 0.09 0.17 -0.04 3.93 4.38 2nuxB1 LEU 272 H -0.17 0.46 -0.28 -0.55 8.37 7.84 2nuxB1 LEU 272 HA -0.27 0.04 0.48 -0.75 4.35 3.85 2nuxB1 LEU 272 HB2 -1.17 0.02 0.08 -0.04 1.64 0.52 2nuxB1 LEU 272 HB3 -0.35 0.16 0.17 -0.04 1.64 1.58 2nuxB1 LEU 272 HG -0.24 -0.00 -0.28 -0.04 1.64 1.08 2nuxB1 LEU 272 HD13 -0.34 -0.02 -0.06 -0.04 0.93 0.47 2nuxB1 LEU 272 HD23 -0.32 -0.01 -0.02 -0.04 0.89 0.49 2nuxB1 LYS 273 H -0.10 0.52 -0.06 -0.55 8.42 8.22 2nuxB1 LYS 273 HA -0.06 0.01 0.38 -0.75 4.32 3.90 2nuxB1 LYS 273 HB2 -0.05 0.06 0.16 -0.04 1.87 2.00 2nuxB1 LYS 273 HB3 -0.06 -0.01 0.01 -0.04 1.79 1.69 2nuxB1 LYS 273 HG2 -0.07 -0.03 -0.01 -0.04 1.46 1.31 2nuxB1 LYS 273 HG3 -0.09 0.11 0.05 -0.04 1.46 1.49 2nuxB1 LYS 273 HD2 -0.06 0.00 -0.03 -0.04 1.69 1.57 2nuxB1 LYS 273 HD3 -0.06 -0.00 -0.05 -0.04 1.68 1.53 2nuxB1 LYS 273 HE2 -0.05 0.01 -0.38 -0.04 2.99 2.53 2nuxB1 LYS 273 HE3 -0.04 -0.02 -0.09 -0.04 2.99 2.80 2nuxB1 ARG 274 H -0.02 0.55 -0.18 -0.55 8.46 8.26 2nuxB1 ARG 274 HA -0.01 0.02 0.42 -0.75 4.34 4.01 2nuxB1 ARG 274 HB2 0.00 -0.01 0.10 -0.04 1.90 1.96 2nuxB1 ARG 274 HB3 0.02 0.10 0.14 -0.04 1.80 2.01 2nuxB1 ARG 274 HG2 0.02 0.02 -0.30 -0.04 1.67 1.36 2nuxB1 ARG 274 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 2nuxB1 ARG 274 HD2 0.03 0.02 -0.01 -0.04 3.22 3.21 2nuxB1 ARG 274 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.13 2nuxB1 GLU 275 H 0.02 0.37 -0.30 -0.55 8.60 8.14 2nuxB1 GLU 275 HA 0.04 0.04 0.45 -0.75 4.29 4.06 2nuxB1 GLU 275 HB2 0.09 0.10 0.17 -0.04 2.09 2.41 2nuxB1 GLU 275 HB3 0.09 0.04 0.14 -0.04 1.99 2.22 2nuxB1 GLU 275 HG2 0.08 -0.04 -0.01 -0.04 2.34 2.33 2nuxB1 GLU 275 HG3 0.06 -0.03 0.08 -0.04 2.34 2.41 2nuxB1 ILE 276 H 0.00 0.50 -0.16 -0.55 8.25 8.04 2nuxB1 ILE 276 HA 0.05 0.12 0.80 -0.75 4.18 4.40 2nuxB1 ILE 276 HB 0.11 -0.11 0.09 -0.04 1.89 1.94 2nuxB1 ILE 276 HG12 -0.01 0.18 0.04 -0.04 1.49 1.66 2nuxB1 ILE 276 HG13 0.03 0.02 -0.38 -0.04 1.21 0.84 2nuxB1 ILE 276 HG23 0.00 0.04 -0.03 -0.04 0.93 0.90 2nuxB1 ILE 276 HD13 0.18 -0.03 -0.09 -0.04 0.88 0.90 2nuxB1 GLU 277 H 0.00 0.39 -0.28 -0.55 8.60 8.17 2nuxB1 GLU 277 HA -0.03 -0.02 0.39 -0.75 4.29 3.87 2nuxB1 GLU 277 HB2 -0.03 0.14 0.17 -0.04 2.09 2.34 2nuxB1 GLU 277 HB3 -0.01 0.14 0.16 -0.04 1.99 2.24 2nuxB1 GLU 277 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.27 2nuxB1 GLU 277 HG3 -0.02 -0.05 -0.20 -0.04 2.34 2.03 2nuxB1 PRO 278 HA 0.01 0.04 0.43 -0.51 4.44 4.41 2nuxB1 PRO 278 HB2 0.02 0.03 -0.04 -0.04 2.28 2.25 2nuxB1 PRO 278 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 2nuxB1 PRO 278 HG2 0.02 0.08 0.04 -0.04 2.03 2.13 2nuxB1 PRO 278 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2nuxB1 PRO 278 HD2 0.02 0.20 -0.31 -0.04 3.68 3.56 2nuxB1 PRO 278 HD3 0.01 0.20 0.07 -0.04 3.65 3.89 2nuxB1 LEU 279 H 0.04 0.27 -0.31 -0.55 8.37 7.83 2nuxB1 LEU 279 HA 0.05 0.02 0.55 -0.75 4.35 4.21 2nuxB1 LEU 279 HB2 0.09 0.14 0.14 -0.04 1.64 1.98 2nuxB1 LEU 279 HB3 0.09 -0.05 0.03 -0.04 1.64 1.67 2nuxB1 LEU 279 HG 0.05 0.03 0.02 -0.04 1.64 1.70 2nuxB1 LEU 279 HD13 0.07 0.01 -0.07 -0.04 0.93 0.89 2nuxB1 LEU 279 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2nuxB1 LYS 280 H 0.07 0.62 -0.03 -0.55 8.42 8.52 2nuxB1 LYS 280 HA 0.21 -0.01 0.42 -0.75 4.32 4.18 2nuxB1 LYS 280 HB2 -0.02 -0.02 0.03 -0.04 1.87 1.82 2nuxB1 LYS 280 HB3 -0.08 0.10 0.13 -0.04 1.79 1.91 2nuxB1 LYS 280 HG2 -0.18 0.01 -0.18 -0.04 1.46 1.07 2nuxB1 LYS 280 HG3 -0.26 -0.04 0.04 -0.04 1.46 1.15 2nuxB1 LYS 280 HD2 -0.72 0.08 -0.06 -0.04 1.69 0.96 2nuxB1 LYS 280 HD3 -1.24 -0.05 -0.07 -0.04 1.68 0.28 2nuxB1 LYS 280 HE2 -0.23 -0.02 -0.03 -0.04 2.99 2.68 2nuxB1 LYS 280 HE3 -0.21 -0.00 -0.04 -0.04 2.99 2.69 2nuxB1 ARG 281 H -0.00 0.57 -0.11 -0.55 8.46 8.37 2nuxB1 ARG 281 HA -0.03 0.03 0.35 -0.75 4.34 3.94 2nuxB1 ARG 281 HB2 -0.00 0.12 0.16 -0.04 1.90 2.14 2nuxB1 ARG 281 HB3 -0.01 -0.03 -0.02 -0.04 1.80 1.69 2nuxB1 ARG 281 HG2 -0.03 -0.03 0.01 -0.04 1.67 1.59 2nuxB1 ARG 281 HG3 -0.02 0.19 0.03 -0.04 1.67 1.82 2nuxB1 ARG 281 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2nuxB1 ARG 281 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2nuxB1 LYS 282 H 0.01 0.42 -0.17 -0.55 8.42 8.13 2nuxB1 LYS 282 HA -0.01 0.01 0.35 -0.75 4.32 3.92 2nuxB1 LYS 282 HB2 0.02 0.09 0.17 -0.04 1.87 2.11 2nuxB1 LYS 282 HB3 0.01 -0.05 0.02 -0.04 1.79 1.72 2nuxB1 LYS 282 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 2nuxB1 LYS 282 HG3 0.01 0.13 0.12 -0.04 1.46 1.67 2nuxB1 LYS 282 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.64 2nuxB1 LYS 282 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 2nuxB1 LYS 282 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2nuxB1 LYS 282 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2nuxB1 ILE 283 H 0.04 0.56 -0.16 -0.55 8.25 8.14 2nuxB1 ILE 283 HA 0.02 -0.01 0.47 -0.75 4.18 3.90 2nuxB1 ILE 283 HB 0.14 0.15 0.22 -0.04 1.89 2.36 2nuxB1 ILE 283 HG12 0.05 -0.08 0.03 -0.04 1.49 1.44 2nuxB1 ILE 283 HG13 0.08 0.18 0.09 -0.04 1.21 1.51 2nuxB1 ILE 283 HG23 0.09 -0.01 -0.15 -0.04 0.93 0.81 2nuxB1 ILE 283 HD13 0.13 -0.03 -0.10 -0.04 0.88 0.84 2nuxB1 GLN 284 H 0.02 0.69 0.02 -0.55 8.47 8.66 2nuxB1 GLN 284 HA -0.03 -0.04 0.44 -0.75 4.36 3.98 2nuxB1 GLN 284 HB2 -0.03 0.10 0.09 -0.04 2.15 2.27 2nuxB1 GLN 284 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.05 2nuxB1 GLN 284 HG2 0.04 0.09 0.06 -0.04 2.40 2.54 2nuxB1 GLN 284 HG3 0.05 -0.02 0.10 -0.04 2.39 2.48 2nuxB1 GLN 284 HE21 -0.22 0.00 0.01 -0.04 6.97 6.72 2nuxB1 GLN 284 HE22 -0.08 0.01 0.04 -0.04 7.69 7.62 2nuxB1 GLU 285 H -0.07 0.22 -0.75 -0.55 8.60 7.46 2nuxB1 GLU 285 HA -0.19 0.08 0.69 -0.75 4.29 4.11 2nuxB1 GLU 285 HB2 -0.05 0.04 0.05 -0.04 2.09 2.08 2nuxB1 GLU 285 HB3 -0.05 0.17 0.14 -0.04 1.99 2.21 2nuxB1 GLU 285 HG2 -0.05 0.00 -0.18 -0.04 2.34 2.07 2nuxB1 GLU 285 HG3 -0.05 -0.03 0.03 -0.04 2.34 2.25 2nuxB1 LEU 286 H -0.09 0.36 0.04 -0.55 8.37 8.14 2nuxB1 LEU 286 HA -0.06 0.09 0.62 -0.75 4.35 4.25 2nuxB1 LEU 286 HB2 -0.03 0.06 0.16 -0.04 1.64 1.79 2nuxB1 LEU 286 HB3 -0.02 -0.06 0.09 -0.04 1.64 1.62 2nuxB1 LEU 286 HG -0.03 0.06 0.03 -0.04 1.64 1.66 2nuxB1 LEU 286 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 2nuxB1 LEU 286 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 2nuxB1 VAL 287 H -0.13 0.21 -0.10 -0.55 8.24 7.67 2nuxB1 VAL 287 HA 0.05 0.20 0.97 -0.75 4.13 4.59 2nuxB1 VAL 287 HB 0.01 0.02 -0.01 -0.04 2.12 2.10 2nuxB1 VAL 287 HG13 0.04 -0.04 -0.28 -0.04 0.97 0.66 2nuxB1 VAL 287 HG23 0.00 -0.03 -0.11 -0.04 0.95 0.78 2nuxB1 HIS 288 H -0.10 0.04 -0.04 -0.55 8.41 7.76 2nuxB1 HIS 288 HA 0.02 0.25 0.23 -0.75 4.63 4.37 2nuxB1 HIS 288 HB2 0.01 0.27 0.44 -0.04 3.26 3.94 2nuxB1 HIS 288 HB3 0.01 -0.07 0.11 -0.04 3.20 3.21 2nuxB1 HIS 288 HD2 0.01 -0.05 0.01 -0.04 6.97 6.89 2nuxB1 HIS 288 HE1 0.01 -0.03 -0.12 -0.04 7.75 7.56