============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 4 1.000 61.057 -18.538 -31.302 -99.200 -91.000 TYR 5 0.840 53.022 -20.174 -29.085 -99.200 -91.000 TYR 24 0.840 63.697 -14.760 -2.872 -99.200 -91.000 HIS 29 0.900 58.826 -16.259 -4.477 -99.200 -91.000 HIS 31 0.900 63.039 -14.303 -13.841 -99.200 -91.000 HIS 59 0.900 59.063 -18.659 -0.323 -99.200 -91.000 PHE 84 1.000 72.129 0.343 -6.185 -99.200 -91.000 TYR 89 0.840 80.136 -8.226 -15.652 -99.200 -91.000 PHE 105 1.000 72.323 -8.397 -17.834 -99.200 -91.000 HIS 107 0.900 65.184 -2.443 -19.017 -99.200 -91.000 PHE 109 1.000 70.082 2.427 -18.241 -99.200 -91.000 HIS 112 0.900 70.781 -0.257 -26.290 -99.200 -91.000 TYR 113 0.840 71.392 3.283 -23.049 -99.200 -91.000 HIS 134 0.900 52.082 -9.604 -7.903 -99.200 -91.000 PHE 140 1.000 55.892 -22.531 -13.405 -99.200 -91.000 TYR 153 0.840 75.319 -7.032 -26.202 -99.200 -91.000 TYR 167 0.840 65.884 -18.017 -17.117 -99.200 -91.000 PHE 183 1.000 70.302 -7.934 -23.921 -99.200 -91.000 PHE 192 1.000 58.210 6.986 -26.635 -99.200 -91.000 PHE 210 1.000 44.315 18.111 -7.203 -99.200 -91.000 TYR 218 0.840 35.261 23.769 -11.154 -99.200 -91.000 TYR 224 0.840 42.346 11.204 -5.147 -99.200 -91.000 PHE 225 1.000 36.197 10.997 -4.799 -99.200 -91.000 HIS 229 0.900 38.354 6.637 -6.561 -99.200 -91.000 TYR 239 0.840 45.662 -5.562 -18.200 -99.200 -91.000 TYR 248 0.840 30.959 0.265 -29.642 -99.200 -91.000 TYR 256 0.840 31.217 15.390 -29.314 -99.200 -91.000 TYR 259 0.840 35.525 9.527 -30.021 -99.200 -91.000 TYR 286 0.840 66.446 8.382 -18.993 -99.200 -91.000 PHE 290 1.000 68.683 5.808 -13.335 -99.200 -91.000 TYR 298 0.840 69.894 7.829 -6.705 -99.200 -91.000 TYR 304 0.840 62.598 16.655 -10.777 -99.200 -91.000 HIS 311 0.900 50.141 18.524 -7.000 -99.200 -91.000 TRP 326 1.040 37.799 -0.048 -2.512 -99.200 -91.000 TRP6 326 1.020 36.147 1.444 -1.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1np3A1 MET 1 HA -0.01 -0.08 0.22 -0.75 4.52 3.89 1np3A1 MET 1 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.11 1np3A1 MET 1 HB3 -0.01 -0.01 0.03 -0.04 2.03 2.00 1np3A1 MET 1 HG2 -0.02 -0.01 -0.24 -0.04 2.63 2.31 1np3A1 MET 1 HG3 -0.02 0.01 -0.43 -0.04 2.56 2.07 1np3A1 MET 1 HE3 -0.00 0.00 -0.05 -0.04 2.10 2.01 1np3A1 ARG 2 H -0.01 0.13 0.14 -0.55 8.46 8.16 1np3A1 ARG 2 HA -0.12 0.18 0.88 -0.75 4.34 4.52 1np3A1 ARG 2 HB2 -0.04 0.01 0.05 -0.04 1.90 1.89 1np3A1 ARG 2 HB3 0.02 -0.08 0.21 -0.04 1.80 1.91 1np3A1 ARG 2 HG2 -0.30 -0.05 -0.13 -0.04 1.67 1.15 1np3A1 ARG 2 HG3 -0.35 0.08 0.01 -0.04 1.67 1.36 1np3A1 ARG 2 HD2 -0.05 0.03 -0.01 -0.04 3.22 3.15 1np3A1 ARG 2 HD3 0.04 -0.05 -0.00 -0.04 3.22 3.17 1np3A1 VAL 3 H -0.20 0.24 0.19 -0.55 8.24 7.92 1np3A1 VAL 3 HA -0.10 0.35 1.10 -0.75 4.13 4.72 1np3A1 VAL 3 HB -0.12 -0.00 0.02 -0.04 2.12 1.98 1np3A1 VAL 3 HG13 -0.46 0.02 -0.13 -0.04 0.97 0.36 1np3A1 VAL 3 HG23 -0.05 0.02 -0.24 -0.04 0.95 0.63 1np3A1 PHE 4 H -0.01 0.56 0.38 -0.55 8.34 8.73 1np3A1 PHE 4 HA -0.06 0.19 0.94 -0.75 4.62 4.93 1np3A1 PHE 4 HB2 -0.08 -0.04 0.01 -0.04 3.15 2.99 1np3A1 PHE 4 HB3 -0.02 0.01 0.02 -0.04 3.06 3.03 1np3A1 PHE 4 HD2 -0.03 0.12 -0.04 -0.04 7.28 7.29 1np3A1 PHE 4 HE2 -0.00 -0.01 -0.08 -0.04 7.38 7.24 1np3A1 PHE 4 HZ -0.00 -0.03 -0.07 -0.04 7.32 7.18 1np3A1 TYR 5 H 0.25 0.13 0.16 -0.55 8.29 8.28 1np3A1 TYR 5 HA 0.08 0.27 0.83 -0.75 4.56 4.98 1np3A1 TYR 5 HB2 0.04 -0.11 0.03 -0.04 3.06 2.98 1np3A1 TYR 5 HB3 0.04 0.14 0.18 -0.04 2.98 3.30 1np3A1 TYR 5 HD2 0.01 0.05 -0.24 -0.04 7.15 6.93 1np3A1 TYR 5 HE2 -0.01 0.16 -0.14 -0.04 6.85 6.82 1np3A1 ASP 6 H 0.20 0.70 0.21 -0.55 8.40 8.96 1np3A1 ASP 6 HA 0.09 -0.01 0.34 -0.75 4.63 4.30 1np3A1 ASP 6 HB2 0.08 0.03 0.06 -0.04 2.71 2.84 1np3A1 ASP 6 HB3 0.06 0.04 -0.02 -0.04 2.70 2.74 1np3A1 LYS 7 H 0.13 0.08 -0.32 -0.55 8.42 7.75 1np3A1 LYS 7 HA 0.06 0.12 0.40 -0.75 4.32 4.15 1np3A1 LYS 7 HB2 0.09 -0.04 -0.01 -0.04 1.87 1.87 1np3A1 LYS 7 HB3 0.05 0.03 0.05 -0.04 1.79 1.89 1np3A1 LYS 7 HG2 0.03 0.04 0.02 -0.04 1.46 1.50 1np3A1 LYS 7 HG3 0.04 -0.05 0.03 -0.04 1.46 1.44 1np3A1 LYS 7 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.62 1np3A1 LYS 7 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 1np3A1 LYS 7 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1np3A1 LYS 7 HE3 -0.03 0.02 0.01 -0.04 2.99 2.94 1np3A1 ASP 8 H 0.16 0.50 -0.32 -0.55 8.40 8.18 1np3A1 ASP 8 HA 0.12 0.16 0.72 -0.75 4.63 4.88 1np3A1 ASP 8 HB2 0.28 0.01 0.09 -0.04 2.71 3.06 1np3A1 ASP 8 HB3 0.34 -0.02 0.12 -0.04 2.70 3.11 1np3A1 CYS 9 H 0.08 0.39 -0.25 -0.55 8.50 8.18 1np3A1 CYS 9 HA 0.03 0.13 0.81 -0.75 4.58 4.80 1np3A1 CYS 9 HB2 0.05 0.05 -0.05 -0.04 2.97 2.98 1np3A1 CYS 9 HB3 0.03 -0.07 -0.22 -0.04 2.97 2.66 1np3A1 ASP 10 H 0.02 0.17 -0.02 -0.55 8.40 8.01 1np3A1 ASP 10 HA 0.03 0.23 0.83 -0.75 4.63 4.97 1np3A1 ASP 10 HB2 0.02 0.13 -0.06 -0.04 2.71 2.77 1np3A1 ASP 10 HB3 0.02 -0.02 0.16 -0.04 2.70 2.81 1np3A1 LEU 11 H 0.02 0.31 -0.01 -0.55 8.37 8.15 1np3A1 LEU 11 HA 0.01 0.06 0.38 -0.75 4.35 4.05 1np3A1 LEU 11 HB2 0.03 0.00 0.06 -0.04 1.64 1.69 1np3A1 LEU 11 HB3 0.02 0.02 0.03 -0.04 1.64 1.67 1np3A1 LEU 11 HG 0.01 0.05 -0.06 -0.04 1.64 1.60 1np3A1 LEU 11 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1np3A1 LEU 11 HD23 0.03 0.04 -0.01 -0.04 0.89 0.91 1np3A1 SER 12 H 0.02 0.04 -0.41 -0.55 8.46 7.56 1np3A1 SER 12 HA 0.01 0.17 0.36 -0.75 4.49 4.27 1np3A1 SER 12 HB2 0.01 0.06 0.03 -0.04 3.95 4.01 1np3A1 SER 12 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 1np3A1 ILE 13 H 0.01 0.42 -0.27 -0.55 8.25 7.86 1np3A1 ILE 13 HA 0.01 0.07 0.34 -0.75 4.18 3.85 1np3A1 ILE 13 HB 0.02 0.01 0.13 -0.04 1.89 2.01 1np3A1 ILE 13 HG12 0.01 -0.00 -0.01 -0.04 1.49 1.46 1np3A1 ILE 13 HG13 0.01 0.02 0.09 -0.04 1.21 1.29 1np3A1 ILE 13 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 1np3A1 ILE 13 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.79 1np3A1 ILE 14 H 0.02 0.15 -0.11 -0.55 8.25 7.75 1np3A1 ILE 14 HA 0.03 0.02 0.36 -0.75 4.18 3.84 1np3A1 ILE 14 HB 0.04 -0.14 -0.15 -0.04 1.89 1.59 1np3A1 ILE 14 HG12 -0.10 -0.01 -0.11 -0.04 1.49 1.23 1np3A1 ILE 14 HG13 -0.03 0.11 -0.08 -0.04 1.21 1.17 1np3A1 ILE 14 HG23 -0.03 0.07 -0.13 -0.04 0.93 0.80 1np3A1 ILE 14 HD13 0.12 -0.03 -0.06 -0.04 0.88 0.88 1np3A1 GLN 15 H 0.01 0.28 -0.37 -0.55 8.47 7.84 1np3A1 GLN 15 HA -0.00 0.11 0.43 -0.75 4.36 4.15 1np3A1 GLN 15 HB2 0.01 -0.07 0.10 -0.04 2.15 2.15 1np3A1 GLN 15 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 1np3A1 GLN 15 HG2 -0.00 0.17 -0.06 -0.04 2.40 2.47 1np3A1 GLN 15 HG3 0.00 0.32 0.04 -0.04 2.39 2.71 1np3A1 GLN 15 HE21 0.01 -0.17 -0.02 -0.04 6.97 6.75 1np3A1 GLN 15 HE22 0.01 0.80 0.20 -0.04 7.69 8.66 1np3A1 GLY 16 H 0.01 0.36 -0.44 -0.55 8.43 7.81 1np3A1 GLY 16 HA2 0.01 0.10 0.69 -0.51 4.01 4.30 1np3A1 GLY 16 HA3 0.01 -0.05 0.33 -0.51 4.01 3.79 1np3A1 LYS 17 H 0.01 0.47 -0.44 -0.55 8.42 7.91 1np3A1 LYS 17 HA 0.02 0.11 0.96 -0.75 4.32 4.66 1np3A1 LYS 17 HB2 0.03 0.06 0.08 -0.04 1.87 2.00 1np3A1 LYS 17 HB3 0.03 -0.10 -0.07 -0.04 1.79 1.62 1np3A1 LYS 17 HG2 0.02 0.18 -0.20 -0.04 1.46 1.42 1np3A1 LYS 17 HG3 0.03 -0.14 -0.13 -0.04 1.46 1.19 1np3A1 LYS 17 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.58 1np3A1 LYS 17 HD3 0.02 0.12 -0.03 -0.04 1.68 1.75 1np3A1 LYS 17 HE2 0.02 0.02 -0.08 -0.04 2.99 2.91 1np3A1 LYS 17 HE3 0.02 -0.11 -0.09 -0.04 2.99 2.78 1np3A1 LYS 18 H 0.02 0.11 0.19 -0.55 8.42 8.18 1np3A1 LYS 18 HA 0.01 0.23 0.73 -0.75 4.32 4.54 1np3A1 LYS 18 HB2 0.01 -0.09 0.31 -0.04 1.87 2.06 1np3A1 LYS 18 HB3 0.01 0.08 0.07 -0.04 1.79 1.91 1np3A1 LYS 18 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 1np3A1 LYS 18 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 1np3A1 LYS 18 HD2 0.01 -0.07 0.02 -0.04 1.69 1.61 1np3A1 LYS 18 HD3 0.01 0.22 0.10 -0.04 1.68 1.97 1np3A1 LYS 18 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1np3A1 LYS 18 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.88 1np3A1 VAL 19 H 0.02 0.70 0.37 -0.55 8.24 8.78 1np3A1 VAL 19 HA 0.05 0.17 1.12 -0.75 4.13 4.72 1np3A1 VAL 19 HB 0.02 0.01 0.02 -0.04 2.12 2.13 1np3A1 VAL 19 HG13 0.13 -0.03 -0.22 -0.04 0.97 0.81 1np3A1 VAL 19 HG23 0.05 0.04 -0.14 -0.04 0.95 0.86 1np3A1 ALA 20 H 0.04 0.71 0.43 -0.55 8.40 9.04 1np3A1 ALA 20 HA 0.02 0.30 0.99 -0.75 4.34 4.90 1np3A1 ALA 20 HB3 0.01 0.01 -0.08 -0.04 1.41 1.31 1np3A1 ILE 21 H 0.03 0.67 0.25 -0.55 8.25 8.64 1np3A1 ILE 21 HA 0.03 0.22 1.04 -0.75 4.18 4.72 1np3A1 ILE 21 HB 0.06 -0.01 0.06 -0.04 1.89 1.97 1np3A1 ILE 21 HG12 0.10 -0.00 -0.14 -0.04 1.49 1.41 1np3A1 ILE 21 HG13 0.07 0.01 -0.38 -0.04 1.21 0.87 1np3A1 ILE 21 HG23 0.06 0.01 -0.14 -0.04 0.93 0.82 1np3A1 ILE 21 HD13 0.09 0.01 -0.20 -0.04 0.88 0.74 1np3A1 ILE 22 H 0.01 0.64 0.24 -0.55 8.25 8.58 1np3A1 ILE 22 HA 0.04 0.12 0.85 -0.75 4.18 4.43 1np3A1 ILE 22 HB 0.01 0.01 0.20 -0.04 1.89 2.07 1np3A1 ILE 22 HG12 0.02 0.01 -0.09 -0.04 1.49 1.39 1np3A1 ILE 22 HG13 0.02 -0.03 -0.04 -0.04 1.21 1.13 1np3A1 ILE 22 HG23 0.05 -0.03 -0.12 -0.04 0.93 0.79 1np3A1 ILE 22 HD13 0.01 0.02 -0.40 -0.04 0.88 0.47 1np3A1 GLY 23 H 0.07 0.34 0.11 -0.55 8.43 8.40 1np3A1 GLY 23 HA2 0.08 -0.05 0.35 -0.51 4.01 3.89 1np3A1 GLY 23 HA3 0.06 0.14 0.69 -0.51 4.01 4.39 1np3A1 TYR 24 H 0.16 0.13 0.01 -0.55 8.29 8.03 1np3A1 TYR 24 HA 0.02 0.22 0.88 -0.75 4.56 4.93 1np3A1 TYR 24 HB2 0.02 0.02 -0.13 -0.04 3.06 2.93 1np3A1 TYR 24 HB3 0.02 -0.07 0.12 -0.04 2.98 3.01 1np3A1 TYR 24 HD2 0.02 -0.02 -0.10 -0.04 7.15 7.01 1np3A1 TYR 24 HE2 0.00 0.04 -0.16 -0.04 6.85 6.69 1np3A1 GLY 25 H -0.02 0.08 -0.24 -0.55 8.43 7.70 1np3A1 GLY 25 HA2 -0.08 0.25 0.65 -0.51 4.01 4.33 1np3A1 GLY 25 HA3 -0.04 0.00 0.38 -0.51 4.01 3.85 1np3A1 SER 26 H -0.04 0.18 0.17 -0.55 8.46 8.23 1np3A1 SER 26 HA -0.07 0.17 0.44 -0.75 4.49 4.29 1np3A1 SER 26 HB2 -0.00 0.06 0.15 -0.04 3.95 4.11 1np3A1 SER 26 HB3 0.02 0.04 0.19 -0.04 3.93 4.14 1np3A1 GLN 27 H -0.01 0.05 -0.02 -0.55 8.47 7.94 1np3A1 GLN 27 HA 0.10 0.13 0.50 -0.75 4.36 4.33 1np3A1 GLN 27 HB2 -0.02 -0.08 0.13 -0.04 2.15 2.13 1np3A1 GLN 27 HB3 -0.05 0.09 -0.04 -0.04 2.02 1.98 1np3A1 GLN 27 HG2 0.03 -0.02 0.09 -0.04 2.40 2.45 1np3A1 GLN 27 HG3 0.02 0.03 0.05 -0.04 2.39 2.45 1np3A1 GLN 27 HE21 0.05 0.13 -0.19 -0.04 6.97 6.92 1np3A1 GLN 27 HE22 0.04 0.21 -0.13 -0.04 7.69 7.77 1np3A1 GLY 28 H -0.04 -0.07 -0.22 -0.55 8.43 7.55 1np3A1 GLY 28 HA2 -0.02 0.08 0.29 -0.51 4.01 3.85 1np3A1 GLY 28 HA3 0.02 0.19 0.28 -0.51 4.01 4.00 1np3A1 HIS 29 H -0.14 0.32 -0.57 -0.55 8.41 7.48 1np3A1 HIS 29 HA -0.04 0.05 0.32 -0.75 4.63 4.21 1np3A1 HIS 29 HB2 -0.74 0.06 0.00 -0.04 3.26 2.54 1np3A1 HIS 29 HB3 -0.23 0.07 0.06 -0.04 3.20 3.06 1np3A1 HIS 29 HD2 -0.04 -0.05 -0.15 -0.04 6.97 6.69 1np3A1 HIS 29 HE1 -0.65 0.07 -0.02 -0.04 7.75 7.11 1np3A1 ALA 30 H 0.06 0.32 -0.19 -0.55 8.40 8.04 1np3A1 ALA 30 HA -0.11 0.02 0.36 -0.75 4.34 3.87 1np3A1 ALA 30 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1np3A1 HIS 31 H 0.26 0.55 -0.10 -0.55 8.41 8.57 1np3A1 HIS 31 HA -0.12 0.07 0.35 -0.75 4.63 4.17 1np3A1 HIS 31 HB2 0.03 0.02 0.05 -0.04 3.26 3.32 1np3A1 HIS 31 HB3 0.06 -0.00 -0.10 -0.04 3.20 3.11 1np3A1 HIS 31 HD2 0.01 0.13 0.04 -0.04 6.97 7.11 1np3A1 HIS 31 HE1 0.09 0.14 -0.03 -0.04 7.75 7.91 1np3A1 ALA 32 H 0.07 0.59 -0.12 -0.55 8.40 8.38 1np3A1 ALA 32 HA -0.00 0.01 0.33 -0.75 4.34 3.92 1np3A1 ALA 32 HB3 0.08 -0.01 0.03 -0.04 1.41 1.47 1np3A1 CYS 33 H -0.18 0.63 -0.06 -0.55 8.50 8.35 1np3A1 CYS 33 HA -0.06 0.08 0.54 -0.75 4.58 4.38 1np3A1 CYS 33 HB2 -0.32 0.06 0.12 -0.04 2.97 2.79 1np3A1 CYS 33 HB3 -0.08 -0.01 0.01 -0.04 2.97 2.84 1np3A1 ASN 34 H -0.26 0.57 -0.06 -0.55 8.53 8.23 1np3A1 ASN 34 HA -0.63 0.01 0.46 -0.75 4.76 3.84 1np3A1 ASN 34 HB2 -0.48 0.07 0.20 -0.04 2.88 2.63 1np3A1 ASN 34 HB3 -1.06 0.06 0.11 -0.04 2.79 1.87 1np3A1 ASN 34 HD21 -0.20 0.18 0.02 -0.04 7.03 7.00 1np3A1 ASN 34 HD22 -0.61 0.16 0.03 -0.04 7.74 7.28 1np3A1 LEU 35 H -0.23 0.46 -0.22 -0.55 8.37 7.84 1np3A1 LEU 35 HA -0.21 0.14 0.42 -0.75 4.35 3.95 1np3A1 LEU 35 HB2 -0.13 0.08 0.09 -0.04 1.64 1.64 1np3A1 LEU 35 HB3 -0.15 -0.07 -0.10 -0.04 1.64 1.28 1np3A1 LEU 35 HG -0.37 0.09 -0.03 -0.04 1.64 1.29 1np3A1 LEU 35 HD13 -0.27 -0.06 -0.19 -0.04 0.93 0.37 1np3A1 LEU 35 HD23 -0.56 -0.00 -0.12 -0.04 0.89 0.17 1np3A1 LYS 36 H -0.08 0.44 -0.16 -0.55 8.42 8.07 1np3A1 LYS 36 HA -0.02 0.17 0.55 -0.75 4.32 4.26 1np3A1 LYS 36 HB2 -0.01 0.07 0.22 -0.04 1.87 2.11 1np3A1 LYS 36 HB3 -0.00 0.05 0.24 -0.04 1.79 2.03 1np3A1 LYS 36 HG2 0.02 -0.04 -0.09 -0.04 1.46 1.31 1np3A1 LYS 36 HG3 0.01 -0.02 0.13 -0.04 1.46 1.54 1np3A1 LYS 36 HD2 0.03 0.02 0.06 -0.04 1.69 1.76 1np3A1 LYS 36 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.61 1np3A1 LYS 36 HE2 0.03 -0.02 0.07 -0.04 2.99 3.03 1np3A1 LYS 36 HE3 0.04 -0.06 0.00 -0.04 2.99 2.94 1np3A1 ASP 37 H 0.02 0.62 -0.03 -0.55 8.40 8.47 1np3A1 ASP 37 HA 0.07 -0.02 0.39 -0.75 4.63 4.32 1np3A1 ASP 37 HB2 0.36 0.15 0.11 -0.04 2.71 3.29 1np3A1 ASP 37 HB3 0.21 -0.06 0.07 -0.04 2.70 2.88 1np3A1 SER 38 H 0.02 0.23 -0.82 -0.55 8.46 7.35 1np3A1 SER 38 HA 0.09 0.02 0.57 -0.75 4.49 4.41 1np3A1 SER 38 HB2 -0.04 0.09 0.18 -0.04 3.95 4.14 1np3A1 SER 38 HB3 0.02 -0.20 0.16 -0.04 3.93 3.87 1np3A1 GLY 39 H 0.02 0.66 -0.41 -0.55 8.43 8.15 1np3A1 GLY 39 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 1np3A1 GLY 39 HA3 0.01 -0.03 0.50 -0.51 4.01 3.99 1np3A1 VAL 40 H -0.02 0.38 0.13 -0.55 8.24 8.19 1np3A1 VAL 40 HA -0.01 0.22 0.91 -0.75 4.13 4.49 1np3A1 VAL 40 HB -0.06 -0.07 -0.23 -0.04 2.12 1.71 1np3A1 VAL 40 HG13 -0.03 0.03 -0.19 -0.04 0.97 0.73 1np3A1 VAL 40 HG23 -0.06 -0.00 -0.31 -0.04 0.95 0.54 1np3A1 ASP 41 H -0.00 0.29 0.13 -0.55 8.40 8.26 1np3A1 ASP 41 HA -0.00 0.06 0.57 -0.75 4.63 4.50 1np3A1 ASP 41 HB2 0.00 0.05 0.10 -0.04 2.71 2.83 1np3A1 ASP 41 HB3 0.00 -0.04 0.21 -0.04 2.70 2.83 1np3A1 VAL 42 H -0.00 0.23 0.28 -0.55 8.24 8.20 1np3A1 VAL 42 HA 0.00 0.36 1.11 -0.75 4.13 4.85 1np3A1 VAL 42 HB -0.01 -0.00 0.09 -0.04 2.12 2.16 1np3A1 VAL 42 HG13 0.01 -0.05 -0.18 -0.04 0.97 0.71 1np3A1 VAL 42 HG23 -0.03 0.08 -0.23 -0.04 0.95 0.73 1np3A1 THR 43 H 0.01 0.57 0.33 -0.55 8.28 8.64 1np3A1 THR 43 HA -0.01 0.20 0.83 -0.75 4.39 4.66 1np3A1 THR 43 HB 0.00 0.01 0.02 -0.04 4.32 4.31 1np3A1 THR 43 HG23 -0.01 -0.03 -0.39 -0.04 1.22 0.75 1np3A1 VAL 44 H -0.04 0.82 0.23 -0.55 8.24 8.71 1np3A1 VAL 44 HA 0.01 0.16 0.82 -0.75 4.13 4.36 1np3A1 VAL 44 HB -0.14 0.02 0.10 -0.04 2.12 2.06 1np3A1 VAL 44 HG13 -0.07 -0.02 -0.25 -0.04 0.97 0.59 1np3A1 VAL 44 HG23 -0.10 0.02 -0.09 -0.04 0.95 0.74 1np3A1 GLY 45 H 0.02 0.63 0.20 -0.55 8.43 8.73 1np3A1 GLY 45 HA2 -0.00 0.34 0.71 -0.51 4.01 4.54 1np3A1 GLY 45 HA3 0.01 -0.05 0.22 -0.51 4.01 3.68 1np3A1 LEU 46 H -0.00 0.58 0.26 -0.55 8.37 8.66 1np3A1 LEU 46 HA 0.02 0.08 0.94 -0.75 4.35 4.64 1np3A1 LEU 46 HB2 -0.01 0.07 0.01 -0.04 1.64 1.67 1np3A1 LEU 46 HB3 0.01 -0.12 0.04 -0.04 1.64 1.54 1np3A1 LEU 46 HG -0.03 0.06 -0.46 -0.04 1.64 1.17 1np3A1 LEU 46 HD13 -0.07 -0.02 -0.22 -0.04 0.93 0.58 1np3A1 LEU 46 HD23 0.09 0.04 -0.09 -0.04 0.89 0.88 1np3A1 ARG 47 H 0.02 0.05 0.10 -0.55 8.46 8.07 1np3A1 ARG 47 HA 0.00 0.05 0.37 -0.75 4.34 4.01 1np3A1 ARG 47 HB2 0.00 -0.02 0.00 -0.04 1.90 1.85 1np3A1 ARG 47 HB3 -0.01 0.02 0.11 -0.04 1.80 1.88 1np3A1 ARG 47 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 1np3A1 ARG 47 HG3 0.01 -0.06 0.07 -0.04 1.67 1.64 1np3A1 ARG 47 HD2 -0.02 0.01 0.02 -0.04 3.22 3.18 1np3A1 ARG 47 HD3 -0.03 0.05 0.03 -0.04 3.22 3.23 1np3A1 SER 48 H -0.01 0.12 0.11 -0.55 8.46 8.13 1np3A1 SER 48 HA -0.00 0.01 0.40 -0.75 4.49 4.14 1np3A1 SER 48 HB2 -0.01 0.02 0.17 -0.04 3.95 4.09 1np3A1 SER 48 HB3 -0.00 0.07 0.05 -0.04 3.93 4.00 1np3A1 GLY 49 H -0.00 0.11 0.20 -0.55 8.43 8.19 1np3A1 GLY 49 HA2 -0.00 -0.01 0.38 -0.51 4.01 3.87 1np3A1 GLY 49 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 1np3A1 SER 50 H 0.00 0.08 0.02 -0.55 8.46 8.02 1np3A1 SER 50 HA 0.01 0.32 0.87 -0.75 4.49 4.94 1np3A1 SER 50 HB2 0.02 -0.12 0.03 -0.04 3.95 3.84 1np3A1 SER 50 HB3 0.02 -0.04 0.09 -0.04 3.93 3.97 1np3A1 ALA 51 H 0.02 0.24 0.15 -0.55 8.40 8.27 1np3A1 ALA 51 HA 0.02 0.13 0.37 -0.75 4.34 4.11 1np3A1 ALA 51 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 1np3A1 THR 52 H 0.04 -0.04 -0.50 -0.55 8.28 7.23 1np3A1 THR 52 HA 0.11 0.15 0.44 -0.75 4.39 4.33 1np3A1 THR 52 HB 0.07 -0.06 -0.01 -0.04 4.32 4.28 1np3A1 THR 52 HG23 0.27 0.01 -0.04 -0.04 1.22 1.41 1np3A1 VAL 53 H 0.02 0.20 -0.17 -0.55 8.24 7.74 1np3A1 VAL 53 HA -0.05 0.02 0.31 -0.75 4.13 3.65 1np3A1 VAL 53 HB -0.00 0.14 0.08 -0.04 2.12 2.30 1np3A1 VAL 53 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.84 1np3A1 VAL 53 HG23 -0.00 -0.04 0.11 -0.04 0.95 0.98 1np3A1 ALA 54 H 0.02 0.20 -0.39 -0.55 8.40 7.68 1np3A1 ALA 54 HA 0.01 0.07 0.38 -0.75 4.34 4.05 1np3A1 ALA 54 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 1np3A1 LYS 55 H 0.07 0.20 -0.07 -0.55 8.42 8.07 1np3A1 LYS 55 HA 0.17 0.04 0.35 -0.75 4.32 4.12 1np3A1 LYS 55 HB2 0.26 0.06 0.14 -0.04 1.87 2.29 1np3A1 LYS 55 HB3 0.26 -0.00 0.03 -0.04 1.79 2.04 1np3A1 LYS 55 HG2 0.10 0.00 0.06 -0.04 1.46 1.58 1np3A1 LYS 55 HG3 0.09 0.13 0.17 -0.04 1.46 1.81 1np3A1 LYS 55 HD2 0.13 -0.06 0.03 -0.04 1.69 1.74 1np3A1 LYS 55 HD3 0.08 0.01 0.01 -0.04 1.68 1.73 1np3A1 LYS 55 HE2 0.04 0.03 -0.01 -0.04 2.99 3.01 1np3A1 LYS 55 HE3 0.05 0.01 -0.09 -0.04 2.99 2.92 1np3A1 ALA 56 H -0.07 0.43 -0.27 -0.55 8.40 7.95 1np3A1 ALA 56 HA -0.28 0.04 0.40 -0.75 4.34 3.75 1np3A1 ALA 56 HB3 -0.64 0.01 0.01 -0.04 1.41 0.75 1np3A1 GLU 57 H -0.05 0.44 0.06 -0.55 8.60 8.50 1np3A1 GLU 57 HA 0.00 0.13 0.49 -0.75 4.29 4.15 1np3A1 GLU 57 HB2 -0.00 -0.05 0.10 -0.04 2.09 2.10 1np3A1 GLU 57 HB3 -0.02 0.01 0.15 -0.04 1.99 2.09 1np3A1 GLU 57 HG2 -0.01 0.35 0.29 -0.04 2.34 2.93 1np3A1 GLU 57 HG3 0.01 0.01 -0.03 -0.04 2.34 2.28 1np3A1 ALA 58 H 0.10 0.32 -0.73 -0.55 8.40 7.55 1np3A1 ALA 58 HA 0.01 0.01 0.47 -0.75 4.34 4.08 1np3A1 ALA 58 HB3 0.05 0.06 0.07 -0.04 1.41 1.54 1np3A1 HIS 59 H 0.28 0.54 -0.20 -0.55 8.41 8.48 1np3A1 HIS 59 HA 0.08 0.13 0.73 -0.75 4.63 4.81 1np3A1 HIS 59 HB2 0.15 0.09 0.13 -0.04 3.26 3.60 1np3A1 HIS 59 HB3 0.14 -0.04 0.17 -0.04 3.20 3.43 1np3A1 HIS 59 HD2 0.28 -0.01 0.01 -0.04 6.97 7.20 1np3A1 HIS 59 HE1 0.08 -0.10 0.00 -0.04 7.75 7.68 1np3A1 GLY 60 H 0.07 0.33 -0.61 -0.55 8.43 7.67 1np3A1 GLY 60 HA2 0.03 0.03 0.25 -0.51 4.01 3.81 1np3A1 GLY 60 HA3 0.05 0.07 0.46 -0.51 4.01 4.07 1np3A1 LEU 61 H 0.04 0.19 -0.11 -0.55 8.37 7.95 1np3A1 LEU 61 HA 0.00 0.21 0.85 -0.75 4.35 4.66 1np3A1 LEU 61 HB2 -0.07 -0.05 -0.17 -0.04 1.64 1.31 1np3A1 LEU 61 HB3 -0.06 0.00 -0.13 -0.04 1.64 1.42 1np3A1 LEU 61 HG 0.08 0.09 -0.27 -0.04 1.64 1.49 1np3A1 LEU 61 HD13 0.04 -0.04 -0.08 -0.04 0.93 0.81 1np3A1 LEU 61 HD23 0.01 0.02 -0.18 -0.04 0.89 0.70 1np3A1 LYS 62 H -0.01 0.28 0.20 -0.55 8.42 8.33 1np3A1 LYS 62 HA -0.02 0.03 0.49 -0.75 4.32 4.07 1np3A1 LYS 62 HB2 -0.01 0.11 0.22 -0.04 1.87 2.14 1np3A1 LYS 62 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.80 1np3A1 LYS 62 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 1np3A1 LYS 62 HG3 -0.00 0.08 0.14 -0.04 1.46 1.63 1np3A1 LYS 62 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 1np3A1 LYS 62 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 1np3A1 LYS 62 HE2 -0.00 0.06 0.01 -0.04 2.99 3.02 1np3A1 LYS 62 HE3 -0.00 -0.02 -0.09 -0.04 2.99 2.84 1np3A1 VAL 63 H -0.03 0.22 0.28 -0.55 8.24 8.16 1np3A1 VAL 63 HA -0.05 0.32 0.96 -0.75 4.13 4.61 1np3A1 VAL 63 HB -0.04 -0.03 0.06 -0.04 2.12 2.07 1np3A1 VAL 63 HG13 -0.05 -0.02 0.06 -0.04 0.97 0.91 1np3A1 VAL 63 HG23 -0.11 0.07 -0.17 -0.04 0.95 0.71 1np3A1 ALA 64 H -0.02 0.46 0.37 -0.55 8.40 8.66 1np3A1 ALA 64 HA -0.01 0.03 0.42 -0.75 4.34 4.02 1np3A1 ALA 64 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.37 1np3A1 ASP 65 H -0.01 0.13 0.16 -0.55 8.40 8.14 1np3A1 ASP 65 HA -0.00 0.25 0.48 -0.75 4.63 4.60 1np3A1 ASP 65 HB2 -0.00 -0.06 0.13 -0.04 2.71 2.74 1np3A1 ASP 65 HB3 -0.00 -0.07 0.08 -0.04 2.70 2.67 1np3A1 VAL 66 H 0.00 0.16 0.08 -0.55 8.24 7.93 1np3A1 VAL 66 HA 0.01 0.06 0.29 -0.75 4.13 3.74 1np3A1 VAL 66 HB 0.01 -0.02 -0.03 -0.04 2.12 2.04 1np3A1 VAL 66 HG13 0.00 0.03 -0.00 -0.04 0.97 0.96 1np3A1 VAL 66 HG23 0.02 0.04 -0.20 -0.04 0.95 0.77 1np3A1 LYS 67 H -0.00 0.01 -0.17 -0.55 8.42 7.70 1np3A1 LYS 67 HA -0.01 0.28 0.37 -0.75 4.32 4.21 1np3A1 LYS 67 HB2 -0.01 -0.15 0.06 -0.04 1.87 1.74 1np3A1 LYS 67 HB3 -0.01 0.10 -0.04 -0.04 1.79 1.80 1np3A1 LYS 67 HG2 -0.01 0.14 0.04 -0.04 1.46 1.59 1np3A1 LYS 67 HG3 -0.01 -0.07 0.09 -0.04 1.46 1.43 1np3A1 LYS 67 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 1np3A1 LYS 67 HD3 -0.01 0.08 0.03 -0.04 1.68 1.74 1np3A1 LYS 67 HE2 -0.01 -0.08 0.04 -0.04 2.99 2.90 1np3A1 LYS 67 HE3 -0.01 0.03 0.03 -0.04 2.99 3.00 1np3A1 THR 68 H -0.00 -0.06 -0.28 -0.55 8.28 7.39 1np3A1 THR 68 HA -0.00 0.10 0.34 -0.75 4.39 4.07 1np3A1 THR 68 HB -0.00 -0.03 0.06 -0.04 4.32 4.30 1np3A1 THR 68 HG23 -0.00 0.03 -0.12 -0.04 1.22 1.08 1np3A1 ALA 69 H -0.00 0.62 -0.29 -0.55 8.40 8.19 1np3A1 ALA 69 HA 0.00 0.04 0.19 -0.75 4.34 3.82 1np3A1 ALA 69 HB3 0.00 -0.01 -0.19 -0.04 1.41 1.18 1np3A1 VAL 70 H 0.00 0.63 -0.21 -0.55 8.24 8.12 1np3A1 VAL 70 HA 0.01 -0.03 0.37 -0.75 4.13 3.72 1np3A1 VAL 70 HB -0.00 0.09 0.11 -0.04 2.12 2.28 1np3A1 VAL 70 HG13 0.00 0.08 -0.37 -0.04 0.97 0.65 1np3A1 VAL 70 HG23 0.01 -0.05 -0.06 -0.04 0.95 0.81 1np3A1 ALA 71 H -0.00 0.62 -0.03 -0.55 8.40 8.45 1np3A1 ALA 71 HA -0.00 0.31 0.49 -0.75 4.34 4.38 1np3A1 ALA 71 HB3 -0.00 -0.03 0.11 -0.04 1.41 1.44 1np3A1 ALA 72 H 0.00 0.29 -0.44 -0.55 8.40 7.71 1np3A1 ALA 72 HA 0.01 0.18 0.86 -0.75 4.34 4.63 1np3A1 ALA 72 HB3 0.00 -0.03 0.05 -0.04 1.41 1.39 1np3A1 ALA 73 H 0.01 0.58 -0.27 -0.55 8.40 8.17 1np3A1 ALA 73 HA 0.01 0.16 1.00 -0.75 4.34 4.77 1np3A1 ALA 73 HB3 0.02 0.02 -0.05 -0.04 1.41 1.35 1np3A1 ASP 74 H 0.02 0.67 0.39 -0.55 8.40 8.94 1np3A1 ASP 74 HA 0.02 0.15 0.80 -0.75 4.63 4.84 1np3A1 ASP 74 HB2 0.03 0.01 0.17 -0.04 2.71 2.88 1np3A1 ASP 74 HB3 0.02 -0.04 0.06 -0.04 2.70 2.70 1np3A1 VAL 75 H 0.03 0.48 0.28 -0.55 8.24 8.48 1np3A1 VAL 75 HA 0.02 0.23 1.03 -0.75 4.13 4.66 1np3A1 VAL 75 HB 0.09 0.03 0.04 -0.04 2.12 2.24 1np3A1 VAL 75 HG13 0.07 -0.03 -0.26 -0.04 0.97 0.70 1np3A1 VAL 75 HG23 0.06 -0.01 -0.22 -0.04 0.95 0.74 1np3A1 VAL 76 H -0.01 0.78 0.29 -0.55 8.24 8.75 1np3A1 VAL 76 HA 0.00 0.27 1.08 -0.75 4.13 4.73 1np3A1 VAL 76 HB -0.02 -0.03 0.19 -0.04 2.12 2.22 1np3A1 VAL 76 HG13 -0.02 -0.03 -0.17 -0.04 0.97 0.71 1np3A1 VAL 76 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 1np3A1 MET 77 H 0.00 0.65 0.26 -0.55 8.47 8.84 1np3A1 MET 77 HA -0.17 0.13 0.75 -0.75 4.52 4.47 1np3A1 MET 77 HB2 0.03 0.01 -0.07 -0.04 2.15 2.09 1np3A1 MET 77 HB3 0.06 0.04 0.13 -0.04 2.03 2.22 1np3A1 MET 77 HG2 0.09 0.03 -0.16 -0.04 2.63 2.55 1np3A1 MET 77 HG3 -0.10 -0.08 -0.36 -0.04 2.56 1.97 1np3A1 MET 77 HE3 -0.21 0.02 -0.15 -0.04 2.10 1.71 1np3A1 ILE 78 H -0.34 0.77 0.40 -0.55 8.25 8.53 1np3A1 ILE 78 HA -0.05 0.11 0.94 -0.75 4.18 4.42 1np3A1 ILE 78 HB -0.38 -0.00 0.27 -0.04 1.89 1.74 1np3A1 ILE 78 HG12 -0.06 -0.01 -0.09 -0.04 1.49 1.29 1np3A1 ILE 78 HG13 -0.32 0.17 -0.05 -0.04 1.21 0.97 1np3A1 ILE 78 HG23 0.12 -0.04 -0.06 -0.04 0.93 0.91 1np3A1 ILE 78 HD13 -0.13 -0.01 -0.03 -0.04 0.88 0.67 1np3A1 LEU 79 H 0.00 0.72 0.31 -0.55 8.37 8.86 1np3A1 LEU 79 HA 0.02 0.14 0.95 -0.75 4.35 4.71 1np3A1 LEU 79 HB2 -0.03 0.17 0.06 -0.04 1.64 1.80 1np3A1 LEU 79 HB3 -0.05 -0.17 0.16 -0.04 1.64 1.54 1np3A1 LEU 79 HG -0.15 0.03 -0.45 -0.04 1.64 1.03 1np3A1 LEU 79 HD13 -0.36 -0.01 -0.23 -0.04 0.93 0.29 1np3A1 LEU 79 HD23 -0.20 0.02 -0.09 -0.04 0.89 0.58 1np3A1 THR 80 H 0.09 0.07 -0.08 -0.55 8.28 7.82 1np3A1 THR 80 HA 0.10 0.11 0.70 -0.75 4.39 4.54 1np3A1 THR 80 HB 0.19 0.02 0.06 -0.04 4.32 4.55 1np3A1 THR 80 HG23 0.09 0.00 -0.10 -0.04 1.22 1.17 1np3A1 PRO 81 HA 0.03 0.06 0.44 -0.51 4.44 4.46 1np3A1 PRO 81 HB2 -0.19 -0.04 0.03 -0.04 2.28 2.04 1np3A1 PRO 81 HB3 -0.09 0.05 0.09 -0.04 2.02 2.02 1np3A1 PRO 81 HG2 0.13 0.09 0.08 -0.04 2.03 2.28 1np3A1 PRO 81 HG3 0.04 0.08 0.08 -0.04 2.03 2.19 1np3A1 PRO 81 HD2 0.29 0.09 0.17 -0.04 3.68 4.19 1np3A1 PRO 81 HD3 0.13 0.15 0.22 -0.04 3.65 4.10 1np3A1 ASP 82 H 0.02 0.17 0.16 -0.55 8.40 8.20 1np3A1 ASP 82 HA 0.17 0.07 0.36 -0.75 4.63 4.48 1np3A1 ASP 82 HB2 0.01 -0.00 0.12 -0.04 2.71 2.79 1np3A1 ASP 82 HB3 0.13 0.02 -0.02 -0.04 2.70 2.79 1np3A1 GLU 83 H -0.00 0.11 -0.13 -0.55 8.60 8.03 1np3A1 GLU 83 HA 0.04 0.09 0.32 -0.75 4.29 3.99 1np3A1 GLU 83 HB2 -0.23 0.08 0.09 -0.04 2.09 1.99 1np3A1 GLU 83 HB3 -0.21 -0.00 0.08 -0.04 1.99 1.82 1np3A1 GLU 83 HG2 -1.25 0.01 -0.19 -0.04 2.34 0.87 1np3A1 GLU 83 HG3 -0.58 0.08 -0.07 -0.04 2.34 1.73 1np3A1 PHE 84 H 0.02 0.40 -0.57 -0.55 8.34 7.64 1np3A1 PHE 84 HA 0.08 0.22 0.89 -0.75 4.62 5.05 1np3A1 PHE 84 HB2 0.09 0.08 -0.02 -0.04 3.15 3.26 1np3A1 PHE 84 HB3 0.07 -0.04 0.07 -0.04 3.06 3.12 1np3A1 PHE 84 HD2 0.06 0.06 -0.09 -0.04 7.28 7.26 1np3A1 PHE 84 HE2 0.06 0.04 -0.04 -0.04 7.38 7.40 1np3A1 PHE 84 HZ 0.06 0.05 -0.03 -0.04 7.32 7.36 1np3A1 GLN 85 H 0.21 0.48 -0.04 -0.55 8.47 8.57 1np3A1 GLN 85 HA 0.22 0.01 0.35 -0.75 4.36 4.19 1np3A1 GLN 85 HB2 0.21 0.07 0.12 -0.04 2.15 2.51 1np3A1 GLN 85 HB3 0.26 -0.01 -0.04 -0.04 2.02 2.18 1np3A1 GLN 85 HG2 0.23 -0.07 -0.10 -0.04 2.40 2.42 1np3A1 GLN 85 HG3 0.20 0.21 -0.18 -0.04 2.39 2.59 1np3A1 GLN 85 HE21 0.29 -0.08 -0.00 -0.04 6.97 7.13 1np3A1 GLN 85 HE22 0.19 0.51 -0.13 -0.04 7.69 8.23 1np3A1 GLY 86 H 0.18 0.18 -0.20 -0.55 8.43 8.04 1np3A1 GLY 86 HA2 0.16 0.17 0.28 -0.51 4.01 4.11 1np3A1 GLY 86 HA3 0.13 0.12 0.27 -0.51 4.01 4.02 1np3A1 ARG 87 H 0.15 0.13 -0.19 -0.55 8.46 8.00 1np3A1 ARG 87 HA 0.08 0.10 0.44 -0.75 4.34 4.21 1np3A1 ARG 87 HB2 0.12 0.03 0.12 -0.04 1.90 2.13 1np3A1 ARG 87 HB3 0.06 0.01 -0.08 -0.04 1.80 1.74 1np3A1 ARG 87 HG2 0.05 0.02 0.04 -0.04 1.67 1.73 1np3A1 ARG 87 HG3 0.07 0.01 0.04 -0.04 1.67 1.75 1np3A1 ARG 87 HD2 0.08 0.01 0.03 -0.04 3.22 3.30 1np3A1 ARG 87 HD3 0.02 -0.02 0.00 -0.04 3.22 3.19 1np3A1 LEU 88 H 0.15 0.50 -0.09 -0.55 8.37 8.39 1np3A1 LEU 88 HA 0.06 0.00 0.37 -0.75 4.35 4.03 1np3A1 LEU 88 HB2 0.12 0.04 0.07 -0.04 1.64 1.83 1np3A1 LEU 88 HB3 0.17 0.05 0.10 -0.04 1.64 1.92 1np3A1 LEU 88 HG 0.09 0.00 -0.26 -0.04 1.64 1.43 1np3A1 LEU 88 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 1np3A1 LEU 88 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.85 1np3A1 TYR 89 H 0.25 0.74 -0.15 -0.55 8.29 8.58 1np3A1 TYR 89 HA 0.05 -0.07 0.43 -0.75 4.56 4.21 1np3A1 TYR 89 HB2 0.12 -0.04 0.08 -0.04 3.06 3.17 1np3A1 TYR 89 HB3 0.09 0.21 0.17 -0.04 2.98 3.40 1np3A1 TYR 89 HD2 0.06 0.04 -0.04 -0.04 7.15 7.17 1np3A1 TYR 89 HE2 0.04 0.11 -0.08 -0.04 6.85 6.88 1np3A1 LYS 90 H 0.13 0.52 -0.04 -0.55 8.42 8.47 1np3A1 LYS 90 HA -0.19 0.03 0.48 -0.75 4.32 3.89 1np3A1 LYS 90 HB2 0.05 0.03 0.20 -0.04 1.87 2.11 1np3A1 LYS 90 HB3 0.01 -0.02 0.01 -0.04 1.79 1.76 1np3A1 LYS 90 HG2 0.10 -0.04 0.06 -0.04 1.46 1.54 1np3A1 LYS 90 HG3 0.18 0.14 0.13 -0.04 1.46 1.87 1np3A1 LYS 90 HD2 0.04 -0.02 0.01 -0.04 1.69 1.69 1np3A1 LYS 90 HD3 0.08 0.00 0.02 -0.04 1.68 1.74 1np3A1 LYS 90 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.97 1np3A1 LYS 90 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 1np3A1 GLU 91 H 0.00 0.64 -0.01 -0.55 8.60 8.68 1np3A1 GLU 91 HA -0.03 0.18 0.72 -0.75 4.29 4.41 1np3A1 GLU 91 HB2 0.00 -0.03 0.03 -0.04 2.09 2.05 1np3A1 GLU 91 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 1np3A1 GLU 91 HG2 0.00 0.00 -0.03 -0.04 2.34 2.27 1np3A1 GLU 91 HG3 0.02 0.14 0.11 -0.04 2.34 2.56 1np3A1 GLU 92 H -0.02 0.53 0.03 -0.55 8.60 8.60 1np3A1 GLU 92 HA -0.03 0.28 1.10 -0.75 4.29 4.89 1np3A1 GLU 92 HB2 0.01 0.05 0.01 -0.04 2.09 2.12 1np3A1 GLU 92 HB3 -0.00 -0.15 0.00 -0.04 1.99 1.80 1np3A1 GLU 92 HG2 -0.01 0.13 -0.21 -0.04 2.34 2.21 1np3A1 GLU 92 HG3 -0.00 -0.02 -0.24 -0.04 2.34 2.04 1np3A1 ILE 93 H -0.08 0.28 0.12 -0.55 8.25 8.02 1np3A1 ILE 93 HA -0.02 0.20 0.86 -0.75 4.18 4.47 1np3A1 ILE 93 HB 0.02 -0.04 0.21 -0.04 1.89 2.04 1np3A1 ILE 93 HG12 0.04 0.03 -0.20 -0.04 1.49 1.32 1np3A1 ILE 93 HG13 0.05 0.02 -0.28 -0.04 1.21 0.96 1np3A1 ILE 93 HG23 0.09 0.01 -0.17 -0.04 0.93 0.81 1np3A1 ILE 93 HD13 0.13 -0.02 -0.14 -0.04 0.88 0.80 1np3A1 GLU 94 H -0.50 0.64 0.25 -0.55 8.60 8.44 1np3A1 GLU 94 HA -0.21 -0.01 0.35 -0.75 4.29 3.67 1np3A1 GLU 94 HB2 -1.52 -0.08 0.08 -0.04 2.09 0.54 1np3A1 GLU 94 HB3 -0.44 0.16 0.15 -0.04 1.99 1.82 1np3A1 GLU 94 HG2 -0.10 -0.08 0.04 -0.04 2.34 2.16 1np3A1 GLU 94 HG3 -0.17 -0.02 -0.01 -0.04 2.34 2.10 1np3A1 PRO 95 HA -0.05 0.07 0.41 -0.51 4.44 4.35 1np3A1 PRO 95 HB2 -0.04 -0.00 -0.06 -0.04 2.28 2.14 1np3A1 PRO 95 HB3 -0.05 0.01 0.04 -0.04 2.02 1.98 1np3A1 PRO 95 HG2 -0.06 0.02 -0.41 -0.04 2.03 1.54 1np3A1 PRO 95 HG3 -0.06 0.19 -0.24 -0.04 2.03 1.87 1np3A1 PRO 95 HD2 -0.16 -0.13 -0.48 -0.04 3.68 2.86 1np3A1 PRO 95 HD3 -0.15 0.31 -0.01 -0.04 3.65 3.75 1np3A1 ASN 96 H -0.05 0.45 -0.64 -0.55 8.53 7.74 1np3A1 ASN 96 HA -0.02 0.16 0.80 -0.75 4.76 4.94 1np3A1 ASN 96 HB2 -0.02 0.08 -0.02 -0.04 2.88 2.88 1np3A1 ASN 96 HB3 -0.01 -0.03 0.12 -0.04 2.79 2.83 1np3A1 ASN 96 HD21 -0.02 -0.07 -0.13 -0.04 7.03 6.77 1np3A1 ASN 96 HD22 -0.01 0.06 -0.05 -0.04 7.74 7.69 1np3A1 LEU 97 H -0.03 0.33 -0.19 -0.55 8.37 7.93 1np3A1 LEU 97 HA 0.01 0.12 0.57 -0.75 4.35 4.29 1np3A1 LEU 97 HB2 0.01 0.02 -0.13 -0.04 1.64 1.49 1np3A1 LEU 97 HB3 0.01 0.01 0.15 -0.04 1.64 1.77 1np3A1 LEU 97 HG 0.05 0.09 -0.19 -0.04 1.64 1.55 1np3A1 LEU 97 HD13 0.04 0.01 -0.12 -0.04 0.93 0.81 1np3A1 LEU 97 HD23 0.16 -0.06 -0.13 -0.04 0.89 0.82 1np3A1 LYS 98 H 0.01 0.28 0.15 -0.55 8.42 8.31 1np3A1 LYS 98 HA 0.01 0.00 0.32 -0.75 4.32 3.90 1np3A1 LYS 98 HB2 0.01 -0.08 0.10 -0.04 1.87 1.86 1np3A1 LYS 98 HB3 0.01 0.14 0.14 -0.04 1.79 2.04 1np3A1 LYS 98 HG2 0.01 0.12 0.12 -0.04 1.46 1.67 1np3A1 LYS 98 HG3 0.02 -0.05 -0.28 -0.04 1.46 1.11 1np3A1 LYS 98 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.58 1np3A1 LYS 98 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 1np3A1 LYS 98 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1np3A1 LYS 98 HE3 0.01 0.25 -0.08 -0.04 2.99 3.13 1np3A1 LYS 99 H 0.01 0.08 0.14 -0.55 8.42 8.10 1np3A1 LYS 99 HA 0.02 -0.01 0.40 -0.75 4.32 3.97 1np3A1 LYS 99 HB2 0.01 0.01 0.15 -0.04 1.87 2.00 1np3A1 LYS 99 HB3 0.01 0.03 -0.04 -0.04 1.79 1.75 1np3A1 LYS 99 HG2 0.01 -0.07 0.07 -0.04 1.46 1.43 1np3A1 LYS 99 HG3 0.01 0.04 0.06 -0.04 1.46 1.54 1np3A1 LYS 99 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1np3A1 LYS 99 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1np3A1 LYS 99 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1np3A1 LYS 99 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1np3A1 GLY 100 H 0.02 0.01 0.05 -0.55 8.43 7.97 1np3A1 GLY 100 HA2 0.02 0.30 0.35 -0.51 4.01 4.17 1np3A1 GLY 100 HA3 0.01 0.01 0.39 -0.51 4.01 3.92 1np3A1 ALA 101 H 0.03 0.26 -0.40 -0.55 8.40 7.74 1np3A1 ALA 101 HA 0.02 0.14 0.50 -0.75 4.34 4.25 1np3A1 ALA 101 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.36 1np3A1 THR 102 H 0.02 0.84 0.38 -0.55 8.28 8.97 1np3A1 THR 102 HA 0.02 0.13 1.12 -0.75 4.39 4.91 1np3A1 THR 102 HB 0.02 0.06 0.22 -0.04 4.32 4.58 1np3A1 THR 102 HG23 0.00 -0.05 -0.28 -0.04 1.22 0.85 1np3A1 LEU 103 H 0.03 0.78 0.41 -0.55 8.37 9.04 1np3A1 LEU 103 HA -0.07 0.20 0.93 -0.75 4.35 4.65 1np3A1 LEU 103 HB2 0.05 0.03 0.05 -0.04 1.64 1.73 1np3A1 LEU 103 HB3 0.07 -0.09 0.20 -0.04 1.64 1.78 1np3A1 LEU 103 HG -0.30 -0.01 -0.04 -0.04 1.64 1.25 1np3A1 LEU 103 HD13 0.04 0.03 0.01 -0.04 0.93 0.97 1np3A1 LEU 103 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 1np3A1 ALA 104 H -0.24 0.80 0.35 -0.55 8.40 8.77 1np3A1 ALA 104 HA 0.01 0.34 1.12 -0.75 4.34 5.06 1np3A1 ALA 104 HB3 -0.19 -0.01 -0.15 -0.04 1.41 1.01 1np3A1 PHE 105 H 0.16 0.48 0.44 -0.55 8.34 8.87 1np3A1 PHE 105 HA -0.01 0.25 0.98 -0.75 4.62 5.09 1np3A1 PHE 105 HB2 -0.01 -0.04 -0.06 -0.04 3.15 3.00 1np3A1 PHE 105 HB3 0.01 -0.11 0.24 -0.04 3.06 3.16 1np3A1 PHE 105 HD2 0.13 0.07 -0.03 -0.04 7.28 7.41 1np3A1 PHE 105 HE2 -0.01 -0.00 -0.09 -0.04 7.38 7.23 1np3A1 PHE 105 HZ -0.13 0.02 -0.11 -0.04 7.32 7.06 1np3A1 ALA 106 H 0.17 0.19 0.26 -0.55 8.40 8.46 1np3A1 ALA 106 HA 0.04 0.30 0.73 -0.75 4.34 4.66 1np3A1 ALA 106 HB3 0.06 0.02 0.11 -0.04 1.41 1.55 1np3A1 HIS 107 H 0.15 0.14 0.12 -0.55 8.41 8.28 1np3A1 HIS 107 HA -0.09 0.18 0.58 -0.75 4.63 4.54 1np3A1 HIS 107 HB2 0.00 0.16 -0.15 -0.04 3.26 3.24 1np3A1 HIS 107 HB3 0.04 -0.05 0.04 -0.04 3.20 3.19 1np3A1 HIS 107 HD2 0.12 -0.07 -0.01 -0.04 6.97 6.96 1np3A1 HIS 107 HE1 0.03 0.12 0.04 -0.04 7.75 7.89 1np3A1 GLY 108 H -0.74 0.22 0.04 -0.55 8.43 7.40 1np3A1 GLY 108 HA2 -0.32 0.18 0.54 -0.51 4.01 3.90 1np3A1 GLY 108 HA3 -0.40 0.09 0.32 -0.51 4.01 3.50 1np3A1 PHE 109 H -0.27 0.13 -0.24 -0.55 8.34 7.41 1np3A1 PHE 109 HA 0.06 0.11 0.28 -0.75 4.62 4.31 1np3A1 PHE 109 HB2 0.32 0.03 0.08 -0.04 3.15 3.54 1np3A1 PHE 109 HB3 0.21 -0.06 0.08 -0.04 3.06 3.25 1np3A1 PHE 109 HD2 0.29 -0.01 -0.14 -0.04 7.28 7.38 1np3A1 PHE 109 HE2 0.17 0.03 -0.08 -0.04 7.38 7.45 1np3A1 PHE 109 HZ 0.10 0.07 0.03 -0.04 7.32 7.48 1np3A1 SER 110 H 0.14 0.13 -0.10 -0.55 8.46 8.09 1np3A1 SER 110 HA 0.05 0.10 0.31 -0.75 4.49 4.19 1np3A1 SER 110 HB2 0.05 0.02 -0.07 -0.04 3.95 3.90 1np3A1 SER 110 HB3 0.18 0.02 0.07 -0.04 3.93 4.16 1np3A1 ILE 111 H -0.36 0.07 -0.31 -0.55 8.25 7.10 1np3A1 ILE 111 HA -0.37 0.30 0.57 -0.75 4.18 3.92 1np3A1 ILE 111 HB -0.37 -0.04 0.08 -0.04 1.89 1.52 1np3A1 ILE 111 HG12 -0.90 -0.12 -0.05 -0.04 1.49 0.38 1np3A1 ILE 111 HG13 -0.64 -0.01 -0.05 -0.04 1.21 0.46 1np3A1 ILE 111 HG23 -1.34 0.02 -0.14 -0.04 0.93 -0.58 1np3A1 ILE 111 HD13 -0.36 0.09 -0.04 -0.04 0.88 0.52 1np3A1 HIS 112 H -0.23 0.59 0.01 -0.55 8.41 8.24 1np3A1 HIS 112 HA -0.38 0.03 0.37 -0.75 4.63 3.89 1np3A1 HIS 112 HB2 -0.35 0.02 0.04 -0.04 3.26 2.93 1np3A1 HIS 112 HB3 -0.92 0.02 0.02 -0.04 3.20 2.27 1np3A1 HIS 112 HD2 -0.47 -0.03 -0.06 -0.04 6.97 6.37 1np3A1 HIS 112 HE1 -0.07 -0.01 0.05 -0.04 7.75 7.67 1np3A1 TYR 113 H -0.37 0.34 -0.34 -0.55 8.29 7.38 1np3A1 TYR 113 HA -0.25 0.30 1.04 -0.75 4.56 4.90 1np3A1 TYR 113 HB2 -0.61 -0.02 0.07 -0.04 3.06 2.45 1np3A1 TYR 113 HB3 -0.27 0.01 0.16 -0.04 2.98 2.83 1np3A1 TYR 113 HD2 -0.87 0.05 0.01 -0.04 7.15 6.29 1np3A1 TYR 113 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 1np3A1 ASN 114 H -0.18 0.39 -0.36 -0.55 8.53 7.84 1np3A1 ASN 114 HA -0.08 0.09 0.21 -0.75 4.76 4.22 1np3A1 ASN 114 HB2 -0.05 -0.03 -0.32 -0.04 2.88 2.44 1np3A1 ASN 114 HB3 -0.02 0.10 -0.02 -0.04 2.79 2.81 1np3A1 ASN 114 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 1np3A1 ASN 114 HD22 -0.04 0.05 0.02 -0.04 7.74 7.72 1np3A1 GLN 115 H -0.07 0.30 -0.25 -0.55 8.47 7.90 1np3A1 GLN 115 HA 0.03 0.14 0.59 -0.75 4.36 4.36 1np3A1 GLN 115 HB2 0.05 -0.11 0.09 -0.04 2.15 2.14 1np3A1 GLN 115 HB3 0.10 -0.13 0.04 -0.04 2.02 1.99 1np3A1 GLN 115 HG2 0.00 0.09 -0.12 -0.04 2.40 2.33 1np3A1 GLN 115 HG3 0.18 -0.12 -0.05 -0.04 2.39 2.36 1np3A1 GLN 115 HE21 0.02 -0.04 -0.08 -0.04 6.97 6.83 1np3A1 GLN 115 HE22 0.01 0.60 -0.09 -0.04 7.69 8.16 1np3A1 VAL 116 H -0.10 0.47 -0.10 -0.55 8.24 7.96 1np3A1 VAL 116 HA -0.04 0.18 0.74 -0.75 4.13 4.26 1np3A1 VAL 116 HB -0.18 -0.12 -0.18 -0.04 2.12 1.60 1np3A1 VAL 116 HG13 -0.56 0.01 -0.27 -0.04 0.97 0.11 1np3A1 VAL 116 HG23 0.08 -0.01 -0.29 -0.04 0.95 0.69 1np3A1 VAL 117 H 0.00 0.23 -0.09 -0.55 8.24 7.84 1np3A1 VAL 117 HA -0.06 0.21 0.85 -0.75 4.13 4.37 1np3A1 VAL 117 HB 0.06 -0.03 0.09 -0.04 2.12 2.20 1np3A1 VAL 117 HG13 0.03 0.02 -0.11 -0.04 0.97 0.86 1np3A1 VAL 117 HG23 -0.00 0.00 -0.23 -0.04 0.95 0.68 1np3A1 PRO 118 HA 0.08 -0.00 0.44 -0.51 4.44 4.45 1np3A1 PRO 118 HB2 0.06 0.14 -0.09 -0.04 2.28 2.34 1np3A1 PRO 118 HB3 -0.02 -0.05 -0.02 -0.04 2.02 1.90 1np3A1 PRO 118 HG2 0.10 0.06 0.01 -0.04 2.03 2.16 1np3A1 PRO 118 HG3 0.11 -0.03 -0.02 -0.04 2.03 2.05 1np3A1 PRO 118 HD2 -0.02 0.11 0.20 -0.04 3.68 3.93 1np3A1 PRO 118 HD3 -0.16 0.16 -0.02 -0.04 3.65 3.59 1np3A1 ARG 119 H 0.16 0.09 0.15 -0.55 8.46 8.31 1np3A1 ARG 119 HA 0.06 0.14 0.53 -0.75 4.34 4.32 1np3A1 ARG 119 HB2 0.05 -0.05 0.14 -0.04 1.90 1.99 1np3A1 ARG 119 HB3 0.08 0.10 0.12 -0.04 1.80 2.06 1np3A1 ARG 119 HG2 0.11 0.04 0.09 -0.04 1.67 1.88 1np3A1 ARG 119 HG3 0.06 -0.18 -0.07 -0.04 1.67 1.44 1np3A1 ARG 119 HD2 0.04 -0.06 -0.01 -0.04 3.22 3.14 1np3A1 ARG 119 HD3 0.04 0.01 0.03 -0.04 3.22 3.26 1np3A1 ALA 120 H 0.03 0.14 0.15 -0.55 8.40 8.18 1np3A1 ALA 120 HA 0.01 0.13 0.34 -0.75 4.34 4.07 1np3A1 ALA 120 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1np3A1 ASP 121 H 0.03 0.03 -0.24 -0.55 8.40 7.67 1np3A1 ASP 121 HA 0.01 0.15 0.49 -0.75 4.63 4.53 1np3A1 ASP 121 HB2 0.02 -0.03 0.14 -0.04 2.71 2.80 1np3A1 ASP 121 HB3 0.01 0.03 0.09 -0.04 2.70 2.79 1np3A1 LEU 122 H 0.04 0.27 -0.32 -0.55 8.37 7.81 1np3A1 LEU 122 HA 0.03 0.23 0.53 -0.75 4.35 4.39 1np3A1 LEU 122 HB2 0.06 0.03 -0.06 -0.04 1.64 1.62 1np3A1 LEU 122 HB3 0.06 0.07 -0.02 -0.04 1.64 1.71 1np3A1 LEU 122 HG 0.07 -0.13 -0.02 -0.04 1.64 1.52 1np3A1 LEU 122 HD13 0.15 -0.03 -0.01 -0.04 0.93 1.00 1np3A1 LEU 122 HD23 0.06 0.01 -0.14 -0.04 0.89 0.78 1np3A1 ASP 123 H 0.03 0.61 0.35 -0.55 8.40 8.84 1np3A1 ASP 123 HA 0.01 0.04 0.83 -0.75 4.63 4.76 1np3A1 ASP 123 HB2 0.02 0.18 0.18 -0.04 2.71 3.06 1np3A1 ASP 123 HB3 0.02 -0.05 0.07 -0.04 2.70 2.70 1np3A1 VAL 124 H 0.03 0.62 0.40 -0.55 8.24 8.74 1np3A1 VAL 124 HA 0.10 0.42 1.15 -0.75 4.13 5.05 1np3A1 VAL 124 HB 0.12 -0.19 0.19 -0.04 2.12 2.20 1np3A1 VAL 124 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.82 1np3A1 VAL 124 HG23 0.09 0.04 -0.23 -0.04 0.95 0.81 1np3A1 ILE 125 H 0.15 0.74 0.40 -0.55 8.25 8.99 1np3A1 ILE 125 HA 0.29 0.09 1.18 -0.75 4.18 4.99 1np3A1 ILE 125 HB 0.05 0.04 0.13 -0.04 1.89 2.07 1np3A1 ILE 125 HG12 0.02 0.06 -0.13 -0.04 1.49 1.41 1np3A1 ILE 125 HG13 -0.03 -0.05 -0.28 -0.04 1.21 0.81 1np3A1 ILE 125 HG23 0.05 -0.01 -0.22 -0.04 0.93 0.70 1np3A1 ILE 125 HD13 -0.04 0.01 -0.19 -0.04 0.88 0.61 1np3A1 MET 126 H 0.12 0.60 0.37 -0.55 8.47 9.02 1np3A1 MET 126 HA 0.02 0.23 1.00 -0.75 4.52 5.01 1np3A1 MET 126 HB2 -0.63 -0.07 -0.30 -0.04 2.15 1.10 1np3A1 MET 126 HB3 -0.23 -0.10 -0.07 -0.04 2.03 1.59 1np3A1 MET 126 HG2 -0.13 0.10 -0.47 -0.04 2.63 2.09 1np3A1 MET 126 HG3 -0.18 0.01 -0.48 -0.04 2.56 1.86 1np3A1 MET 126 HE3 -1.23 -0.05 -0.32 -0.04 2.10 0.46 1np3A1 ILE 127 H -0.06 0.59 0.20 -0.55 8.25 8.43 1np3A1 ILE 127 HA -0.02 0.25 0.83 -0.75 4.18 4.48 1np3A1 ILE 127 HB -0.13 -0.02 0.08 -0.04 1.89 1.78 1np3A1 ILE 127 HG12 -0.00 0.02 -0.10 -0.04 1.49 1.37 1np3A1 ILE 127 HG13 -0.07 0.10 -0.12 -0.04 1.21 1.07 1np3A1 ILE 127 HG23 0.15 0.01 -0.17 -0.04 0.93 0.87 1np3A1 ILE 127 HD13 -0.57 -0.05 -0.26 -0.04 0.88 -0.04 1np3A1 ALA 128 H -0.00 0.66 0.18 -0.55 8.40 8.69 1np3A1 ALA 128 HA 0.08 0.24 1.13 -0.75 4.34 5.03 1np3A1 ALA 128 HB3 0.00 -0.02 0.04 -0.04 1.41 1.39 1np3A1 PRO 129 HA 0.01 0.28 0.55 -0.51 4.44 4.76 1np3A1 PRO 129 HB2 0.04 -0.04 0.13 -0.04 2.28 2.37 1np3A1 PRO 129 HB3 -0.02 0.09 0.04 -0.04 2.02 2.08 1np3A1 PRO 129 HG2 -0.06 0.01 0.03 -0.04 2.03 1.97 1np3A1 PRO 129 HG3 -0.08 0.08 -0.05 -0.04 2.03 1.95 1np3A1 PRO 129 HD2 0.19 0.04 0.24 -0.04 3.68 4.10 1np3A1 PRO 129 HD3 0.15 0.29 -0.03 -0.04 3.65 4.02 1np3A1 LYS 130 H 0.01 0.72 0.21 -0.55 8.42 8.81 1np3A1 LYS 130 HA 0.02 0.07 0.57 -0.75 4.32 4.23 1np3A1 LYS 130 HB2 0.01 0.07 0.15 -0.04 1.87 2.06 1np3A1 LYS 130 HB3 0.02 -0.04 0.17 -0.04 1.79 1.90 1np3A1 LYS 130 HG2 0.01 0.08 -0.06 -0.04 1.46 1.44 1np3A1 LYS 130 HG3 0.01 -0.00 -0.09 -0.04 1.46 1.34 1np3A1 LYS 130 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.55 1np3A1 LYS 130 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.62 1np3A1 LYS 130 HE2 0.02 0.05 -0.04 -0.04 2.99 2.97 1np3A1 LYS 130 HE3 0.02 0.03 -0.17 -0.04 2.99 2.82 1np3A1 ALA 131 H 0.02 0.56 -0.33 -0.55 8.40 8.11 1np3A1 ALA 131 HA 0.01 0.16 0.48 -0.75 4.34 4.24 1np3A1 ALA 131 HB3 -0.01 0.02 -0.13 -0.04 1.41 1.24 1np3A1 PRO 132 HA 0.01 0.11 0.40 -0.51 4.44 4.44 1np3A1 PRO 132 HB2 -0.36 -0.15 0.07 -0.04 2.28 1.80 1np3A1 PRO 132 HB3 0.09 0.07 0.09 -0.04 2.02 2.24 1np3A1 PRO 132 HG2 -0.04 0.10 0.07 -0.04 2.03 2.12 1np3A1 PRO 132 HG3 -0.00 0.09 0.09 -0.04 2.03 2.16 1np3A1 PRO 132 HD2 -0.08 0.09 0.16 -0.04 3.68 3.80 1np3A1 PRO 132 HD3 -0.01 0.24 0.18 -0.04 3.65 4.02 1np3A1 GLY 133 H -0.11 -0.03 -0.33 -0.55 8.43 7.42 1np3A1 GLY 133 HA2 0.03 0.15 0.33 -0.51 4.01 4.01 1np3A1 GLY 133 HA3 0.06 0.24 0.84 -0.51 4.01 4.64 1np3A1 HIS 134 H 0.18 0.26 -0.10 -0.55 8.41 8.20 1np3A1 HIS 134 HA 0.07 0.17 0.45 -0.75 4.63 4.56 1np3A1 HIS 134 HB2 0.03 0.10 0.08 -0.04 3.26 3.43 1np3A1 HIS 134 HB3 0.01 0.04 0.10 -0.04 3.20 3.31 1np3A1 HIS 134 HD2 0.02 0.07 -0.13 -0.04 6.97 6.88 1np3A1 HIS 134 HE1 -0.00 0.04 -0.01 -0.04 7.75 7.73 1np3A1 THR 135 H -0.43 -0.12 -0.44 -0.55 8.28 6.74 1np3A1 THR 135 HA -0.08 0.19 0.52 -0.75 4.39 4.27 1np3A1 THR 135 HB -0.16 -0.15 -0.05 -0.04 4.32 3.92 1np3A1 THR 135 HG23 -0.03 0.05 -0.08 -0.04 1.22 1.12 1np3A1 VAL 136 H -0.06 -0.16 -0.26 -0.55 8.24 7.22 1np3A1 VAL 136 HA 0.00 0.05 0.36 -0.75 4.13 3.79 1np3A1 VAL 136 HB -0.01 0.13 0.14 -0.04 2.12 2.34 1np3A1 VAL 136 HG13 -0.09 0.03 -0.03 -0.04 0.97 0.84 1np3A1 VAL 136 HG23 -0.01 -0.09 -0.04 -0.04 0.95 0.77 1np3A1 ARG 137 H 0.04 0.35 -0.29 -0.55 8.46 8.00 1np3A1 ARG 137 HA 0.05 0.17 0.50 -0.75 4.34 4.30 1np3A1 ARG 137 HB2 0.08 -0.04 0.07 -0.04 1.90 1.97 1np3A1 ARG 137 HB3 0.13 -0.01 0.14 -0.04 1.80 2.02 1np3A1 ARG 137 HG2 0.21 -0.03 -0.05 -0.04 1.67 1.76 1np3A1 ARG 137 HG3 0.15 0.02 -0.22 -0.04 1.67 1.58 1np3A1 ARG 137 HD2 0.13 -0.01 0.05 -0.04 3.22 3.35 1np3A1 ARG 137 HD3 -0.06 0.01 0.01 -0.04 3.22 3.14 1np3A1 SER 138 H 0.08 0.46 -0.11 -0.55 8.46 8.35 1np3A1 SER 138 HA 0.09 0.05 0.33 -0.75 4.49 4.21 1np3A1 SER 138 HB2 0.05 -0.09 0.22 -0.04 3.95 4.08 1np3A1 SER 138 HB3 0.06 0.00 -0.02 -0.04 3.93 3.93 1np3A1 GLU 139 H 0.06 0.52 -0.09 -0.55 8.60 8.53 1np3A1 GLU 139 HA 0.04 0.05 0.30 -0.75 4.29 3.92 1np3A1 GLU 139 HB2 0.06 0.06 -0.10 -0.04 2.09 2.06 1np3A1 GLU 139 HB3 0.05 -0.09 -0.15 -0.04 1.99 1.75 1np3A1 GLU 139 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 1np3A1 GLU 139 HG3 0.03 -0.01 -0.10 -0.04 2.34 2.22 1np3A1 PHE 140 H 0.19 0.19 -0.73 -0.55 8.34 7.45 1np3A1 PHE 140 HA -0.00 0.38 0.35 -0.75 4.62 4.59 1np3A1 PHE 140 HB2 -0.02 0.11 0.14 -0.04 3.15 3.34 1np3A1 PHE 140 HB3 -0.01 0.11 0.21 -0.04 3.06 3.33 1np3A1 PHE 140 HD2 -0.02 -0.04 -0.12 -0.04 7.28 7.07 1np3A1 PHE 140 HE2 -0.02 -0.04 -0.08 -0.04 7.38 7.20 1np3A1 PHE 140 HZ -0.03 0.05 -0.07 -0.04 7.32 7.23 1np3A1 VAL 141 H 0.18 0.61 0.07 -0.55 8.24 8.56 1np3A1 VAL 141 HA -0.06 0.05 0.37 -0.75 4.13 3.74 1np3A1 VAL 141 HB 0.05 -0.05 0.08 -0.04 2.12 2.17 1np3A1 VAL 141 HG13 0.18 0.05 0.02 -0.04 0.97 1.18 1np3A1 VAL 141 HG23 0.07 0.01 -0.01 -0.04 0.95 0.98 1np3A1 LYS 142 H -0.01 0.26 -0.73 -0.55 8.42 7.39 1np3A1 LYS 142 HA -0.02 0.08 0.61 -0.75 4.32 4.23 1np3A1 LYS 142 HB2 0.00 0.03 0.03 -0.04 1.87 1.89 1np3A1 LYS 142 HB3 -0.00 -0.06 0.11 -0.04 1.79 1.79 1np3A1 LYS 142 HG2 0.02 -0.05 -0.04 -0.04 1.46 1.34 1np3A1 LYS 142 HG3 0.03 0.16 -0.05 -0.04 1.46 1.56 1np3A1 LYS 142 HD2 0.03 -0.08 -0.11 -0.04 1.69 1.49 1np3A1 LYS 142 HD3 0.03 -0.06 -0.28 -0.04 1.68 1.33 1np3A1 LYS 142 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1np3A1 LYS 142 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 1np3A1 GLY 143 H -0.17 0.67 -0.31 -0.55 8.43 8.07 1np3A1 GLY 143 HA2 -0.18 0.01 0.34 -0.51 4.01 3.67 1np3A1 GLY 143 HA3 -0.08 0.04 0.69 -0.51 4.01 4.14 1np3A1 GLY 144 H -0.05 0.58 0.03 -0.55 8.43 8.44 1np3A1 GLY 144 HA2 -0.00 0.15 0.80 -0.51 4.01 4.45 1np3A1 GLY 144 HA3 0.01 -0.11 0.28 -0.51 4.01 3.67 1np3A1 GLY 145 H 0.05 0.18 -0.00 -0.55 8.43 8.11 1np3A1 GLY 145 HA2 0.13 0.04 0.28 -0.51 4.01 3.95 1np3A1 GLY 145 HA3 0.11 0.17 0.25 -0.51 4.01 4.03 1np3A1 ILE 146 H 0.05 0.20 0.05 -0.55 8.25 8.00 1np3A1 ILE 146 HA 0.03 0.17 0.61 -0.75 4.18 4.23 1np3A1 ILE 146 HB 0.01 -0.02 0.06 -0.04 1.89 1.89 1np3A1 ILE 146 HG12 0.00 -0.20 -0.26 -0.04 1.49 0.99 1np3A1 ILE 146 HG13 0.02 0.10 -0.11 -0.04 1.21 1.18 1np3A1 ILE 146 HG23 0.01 0.05 -0.31 -0.04 0.93 0.65 1np3A1 ILE 146 HD13 0.03 -0.01 -0.21 -0.04 0.88 0.64 1np3A1 PRO 147 HA 0.01 0.14 0.55 -0.51 4.44 4.63 1np3A1 PRO 147 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.24 1np3A1 PRO 147 HB3 0.01 0.05 0.05 -0.04 2.02 2.08 1np3A1 PRO 147 HG2 0.01 -0.06 0.07 -0.04 2.03 2.00 1np3A1 PRO 147 HG3 0.01 0.07 0.05 -0.04 2.03 2.11 1np3A1 PRO 147 HD2 0.02 0.03 0.21 -0.04 3.68 3.89 1np3A1 PRO 147 HD3 0.02 0.21 0.18 -0.04 3.65 4.03 1np3A1 ASP 148 H -0.00 0.43 0.41 -0.55 8.40 8.69 1np3A1 ASP 148 HA 0.01 0.23 0.92 -0.75 4.63 5.04 1np3A1 ASP 148 HB2 0.01 -0.08 -0.06 -0.04 2.71 2.54 1np3A1 ASP 148 HB3 0.01 -0.03 -0.14 -0.04 2.70 2.50 1np3A1 LEU 149 H 0.00 0.53 0.28 -0.55 8.37 8.64 1np3A1 LEU 149 HA -0.00 0.29 0.83 -0.75 4.35 4.72 1np3A1 LEU 149 HB2 -0.02 -0.10 0.09 -0.04 1.64 1.57 1np3A1 LEU 149 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 1np3A1 LEU 149 HG -0.00 0.08 -0.02 -0.04 1.64 1.66 1np3A1 LEU 149 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 1np3A1 LEU 149 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.78 1np3A1 ILE 150 H -0.00 0.74 0.30 -0.55 8.25 8.75 1np3A1 ILE 150 HA -0.03 0.36 0.94 -0.75 4.18 4.70 1np3A1 ILE 150 HB -0.04 0.00 -0.25 -0.04 1.89 1.57 1np3A1 ILE 150 HG12 -0.04 -0.07 -0.20 -0.04 1.49 1.14 1np3A1 ILE 150 HG13 -0.04 0.09 0.00 -0.04 1.21 1.22 1np3A1 ILE 150 HG23 -0.03 0.03 -0.29 -0.04 0.93 0.60 1np3A1 ILE 150 HD13 -0.18 -0.01 -0.19 -0.04 0.88 0.46 1np3A1 ALA 151 H 0.00 0.51 0.26 -0.55 8.40 8.63 1np3A1 ALA 151 HA 0.06 0.26 0.62 -0.75 4.34 4.53 1np3A1 ALA 151 HB3 -0.00 -0.05 -0.34 -0.04 1.41 0.98 1np3A1 ILE 152 H 0.13 0.31 0.17 -0.55 8.25 8.30 1np3A1 ILE 152 HA 0.17 0.20 1.08 -0.75 4.18 4.87 1np3A1 ILE 152 HB 0.03 0.04 0.09 -0.04 1.89 2.01 1np3A1 ILE 152 HG12 0.00 -0.10 -0.22 -0.04 1.49 1.14 1np3A1 ILE 152 HG13 0.04 0.08 -0.20 -0.04 1.21 1.09 1np3A1 ILE 152 HG23 0.00 0.01 -0.27 -0.04 0.93 0.63 1np3A1 ILE 152 HD13 0.01 -0.05 -0.40 -0.04 0.88 0.39 1np3A1 TYR 153 H 0.05 0.70 0.31 -0.55 8.29 8.80 1np3A1 TYR 153 HA -0.22 0.08 0.81 -0.75 4.56 4.48 1np3A1 TYR 153 HB2 -1.85 -0.13 -0.02 -0.04 3.06 1.02 1np3A1 TYR 153 HB3 -0.67 0.06 0.08 -0.04 2.98 2.41 1np3A1 TYR 153 HD2 -0.32 -0.07 -0.05 -0.04 7.15 6.67 1np3A1 TYR 153 HE2 -0.15 0.04 -0.02 -0.04 6.85 6.67 1np3A1 GLN 154 H -0.03 0.34 0.29 -0.55 8.47 8.52 1np3A1 GLN 154 HA -0.21 0.18 0.80 -0.75 4.36 4.37 1np3A1 GLN 154 HB2 -0.22 0.08 -0.14 -0.04 2.15 1.83 1np3A1 GLN 154 HB3 0.01 -0.10 0.09 -0.04 2.02 1.98 1np3A1 GLN 154 HG2 -0.04 0.05 -0.13 -0.04 2.40 2.24 1np3A1 GLN 154 HG3 -0.11 -0.02 0.00 -0.04 2.39 2.23 1np3A1 GLN 154 HE21 0.03 0.22 -0.15 -0.04 6.97 7.03 1np3A1 GLN 154 HE22 0.01 0.76 0.00 -0.04 7.69 8.43 1np3A1 ASP 155 H -0.08 0.30 0.04 -0.55 8.40 8.11 1np3A1 ASP 155 HA -0.02 0.04 0.99 -0.75 4.63 4.89 1np3A1 ASP 155 HB2 -0.03 0.01 -0.04 -0.04 2.71 2.61 1np3A1 ASP 155 HB3 -0.03 0.16 0.20 -0.04 2.70 2.98 1np3A1 ALA 156 H -0.01 0.28 -0.03 -0.55 8.40 8.10 1np3A1 ALA 156 HA -0.02 0.14 0.55 -0.75 4.34 4.25 1np3A1 ALA 156 HB3 -0.00 0.07 -0.07 -0.04 1.41 1.37 1np3A1 SER 157 H -0.00 -0.03 -0.01 -0.55 8.46 7.88 1np3A1 SER 157 HA 0.00 0.25 0.53 -0.75 4.49 4.52 1np3A1 SER 157 HB2 0.00 0.11 0.07 -0.04 3.95 4.10 1np3A1 SER 157 HB3 0.01 0.16 0.09 -0.04 3.93 4.15 1np3A1 GLY 158 H -0.01 -0.04 -0.35 -0.55 8.43 7.48 1np3A1 GLY 158 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 1np3A1 GLY 158 HA3 -0.00 0.26 0.59 -0.51 4.01 4.34 1np3A1 ASN 159 H -0.00 -0.02 -0.29 -0.55 8.53 7.68 1np3A1 ASN 159 HA -0.00 0.25 0.84 -0.75 4.76 5.10 1np3A1 ASN 159 HB2 0.00 0.09 -0.13 -0.04 2.88 2.80 1np3A1 ASN 159 HB3 0.01 -0.02 0.02 -0.04 2.79 2.75 1np3A1 ASN 159 HD21 0.01 0.03 -0.06 -0.04 7.03 6.96 1np3A1 ASN 159 HD22 0.00 0.08 -0.18 -0.04 7.74 7.61 1np3A1 ALA 160 H -0.00 0.05 -0.02 -0.55 8.40 7.88 1np3A1 ALA 160 HA 0.01 0.13 0.35 -0.75 4.34 4.07 1np3A1 ALA 160 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1np3A1 LYS 161 H -0.02 0.14 -0.26 -0.55 8.42 7.73 1np3A1 LYS 161 HA -0.05 0.06 0.33 -0.75 4.32 3.91 1np3A1 LYS 161 HB2 -0.03 -0.00 0.02 -0.04 1.87 1.81 1np3A1 LYS 161 HB3 -0.04 0.07 -0.03 -0.04 1.79 1.75 1np3A1 LYS 161 HG2 -0.18 0.04 -0.15 -0.04 1.46 1.14 1np3A1 LYS 161 HG3 -0.13 -0.04 -0.01 -0.04 1.46 1.23 1np3A1 LYS 161 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 1np3A1 LYS 161 HD3 -0.02 0.05 -0.05 -0.04 1.68 1.61 1np3A1 LYS 161 HE2 -0.26 0.04 -0.07 -0.04 2.99 2.65 1np3A1 LYS 161 HE3 -0.14 -0.03 -0.06 -0.04 2.99 2.71 1np3A1 ASN 162 H -0.02 0.20 -0.28 -0.55 8.53 7.88 1np3A1 ASN 162 HA -0.05 0.11 0.47 -0.75 4.76 4.54 1np3A1 ASN 162 HB2 -0.00 0.10 0.09 -0.04 2.88 3.03 1np3A1 ASN 162 HB3 -0.00 0.02 0.02 -0.04 2.79 2.78 1np3A1 ASN 162 HD21 0.00 0.05 0.01 -0.04 7.03 7.06 1np3A1 ASN 162 HD22 0.00 0.01 0.05 -0.04 7.74 7.77 1np3A1 VAL 163 H -0.00 0.42 -0.16 -0.55 8.24 7.95 1np3A1 VAL 163 HA 0.03 0.07 0.38 -0.75 4.13 3.86 1np3A1 VAL 163 HB 0.02 0.04 0.07 -0.04 2.12 2.20 1np3A1 VAL 163 HG13 0.05 0.01 -0.19 -0.04 0.97 0.80 1np3A1 VAL 163 HG23 0.02 0.05 -0.07 -0.04 0.95 0.91 1np3A1 ALA 164 H -0.01 0.52 -0.18 -0.55 8.40 8.18 1np3A1 ALA 164 HA 0.00 0.03 0.30 -0.75 4.34 3.92 1np3A1 ALA 164 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 1np3A1 LEU 165 H -0.06 0.56 -0.21 -0.55 8.37 8.11 1np3A1 LEU 165 HA -0.08 -0.00 0.31 -0.75 4.35 3.83 1np3A1 LEU 165 HB2 -0.08 0.08 0.13 -0.04 1.64 1.73 1np3A1 LEU 165 HB3 -0.08 -0.03 -0.10 -0.04 1.64 1.39 1np3A1 LEU 165 HG -0.29 0.13 0.03 -0.04 1.64 1.47 1np3A1 LEU 165 HD13 -0.30 0.01 -0.08 -0.04 0.93 0.51 1np3A1 LEU 165 HD23 -0.61 -0.02 -0.12 -0.04 0.89 0.10 1np3A1 SER 166 H 0.01 0.54 -0.33 -0.55 8.46 8.14 1np3A1 SER 166 HA 0.02 -0.06 0.27 -0.75 4.49 3.97 1np3A1 SER 166 HB2 0.02 0.08 0.13 -0.04 3.95 4.14 1np3A1 SER 166 HB3 0.04 0.12 0.14 -0.04 3.93 4.20 1np3A1 TYR 167 H 0.15 0.62 -0.19 -0.55 8.29 8.31 1np3A1 TYR 167 HA -0.02 0.08 0.33 -0.75 4.56 4.21 1np3A1 TYR 167 HB2 -0.00 0.05 0.02 -0.04 3.06 3.08 1np3A1 TYR 167 HB3 -0.01 0.05 0.07 -0.04 2.98 3.05 1np3A1 TYR 167 HD2 -0.01 0.01 -0.34 -0.04 7.15 6.77 1np3A1 TYR 167 HE2 0.02 -0.01 -0.16 -0.04 6.85 6.67 1np3A1 ALA 168 H 0.14 0.62 -0.19 -0.55 8.40 8.44 1np3A1 ALA 168 HA 0.11 0.01 0.27 -0.75 4.34 3.98 1np3A1 ALA 168 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 1np3A1 CYS 169 H 0.03 0.63 -0.26 -0.55 8.50 8.35 1np3A1 CYS 169 HA 0.05 -0.28 0.30 -0.75 4.58 3.89 1np3A1 CYS 169 HB2 0.04 -0.02 0.01 -0.04 2.97 2.95 1np3A1 CYS 169 HB3 0.02 0.17 0.07 -0.04 2.97 3.19 1np3A1 GLY 170 H -0.04 0.44 -0.42 -0.55 8.43 7.87 1np3A1 GLY 170 HA2 -0.03 0.05 0.31 -0.51 4.01 3.83 1np3A1 GLY 170 HA3 -0.16 0.04 0.26 -0.51 4.01 3.64 1np3A1 VAL 171 H -0.12 0.34 -0.54 -0.55 8.24 7.37 1np3A1 VAL 171 HA -0.49 0.25 0.91 -0.75 4.13 4.04 1np3A1 VAL 171 HB -0.34 -0.08 0.10 -0.04 2.12 1.76 1np3A1 VAL 171 HG13 -0.45 0.02 -0.16 -0.04 0.97 0.35 1np3A1 VAL 171 HG23 -0.09 -0.03 -0.06 -0.04 0.95 0.73 1np3A1 GLY 172 H 0.04 0.46 -0.18 -0.55 8.43 8.21 1np3A1 GLY 172 HA2 0.25 0.11 0.32 -0.51 4.01 4.18 1np3A1 GLY 172 HA3 0.19 0.17 0.83 -0.51 4.01 4.69 1np3A1 GLY 173 H 0.01 0.29 -0.26 -0.55 8.43 7.93 1np3A1 GLY 173 HA2 0.03 0.17 0.11 -0.51 4.01 3.81 1np3A1 GLY 173 HA3 0.02 -0.02 0.11 -0.51 4.01 3.61 1np3A1 GLY 174 H 0.06 0.18 -0.52 -0.55 8.43 7.60 1np3A1 GLY 174 HA2 0.07 0.04 0.16 -0.51 4.01 3.77 1np3A1 GLY 174 HA3 0.08 0.02 0.10 -0.51 4.01 3.70 1np3A1 ARG 175 H 0.09 0.61 -0.41 -0.55 8.46 8.20 1np3A1 ARG 175 HA 0.10 0.02 0.54 -0.75 4.34 4.24 1np3A1 ARG 175 HB2 0.07 0.08 -0.12 -0.04 1.90 1.90 1np3A1 ARG 175 HB3 0.05 0.01 -0.04 -0.04 1.80 1.78 1np3A1 ARG 175 HG2 0.04 -0.06 -0.06 -0.04 1.67 1.55 1np3A1 ARG 175 HG3 0.08 -0.13 -0.05 -0.04 1.67 1.53 1np3A1 ARG 175 HD2 0.06 0.22 -0.25 -0.04 3.22 3.20 1np3A1 ARG 175 HD3 -0.02 0.14 -0.19 -0.04 3.22 3.11 1np3A1 THR 176 H 0.09 0.13 -0.23 -0.55 8.28 7.72 1np3A1 THR 176 HA 0.12 0.18 0.90 -0.75 4.39 4.84 1np3A1 THR 176 HB 0.05 -0.04 -0.10 -0.04 4.32 4.19 1np3A1 THR 176 HG23 0.04 -0.03 -0.10 -0.04 1.22 1.09 1np3A1 GLY 177 H 0.03 0.56 0.12 -0.55 8.43 8.59 1np3A1 GLY 177 HA2 -0.43 0.08 0.34 -0.51 4.01 3.50 1np3A1 GLY 177 HA3 -0.10 0.08 0.57 -0.51 4.01 4.05 1np3A1 ILE 178 H -0.24 0.57 0.25 -0.55 8.25 8.28 1np3A1 ILE 178 HA -0.01 0.16 0.93 -0.75 4.18 4.50 1np3A1 ILE 178 HB 0.10 -0.11 0.10 -0.04 1.89 1.94 1np3A1 ILE 178 HG12 0.00 -0.07 -0.39 -0.04 1.49 1.00 1np3A1 ILE 178 HG13 -0.02 0.16 -0.56 -0.04 1.21 0.75 1np3A1 ILE 178 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.62 1np3A1 ILE 178 HD13 0.02 -0.03 -0.32 -0.04 0.88 0.51 1np3A1 ILE 179 H 0.01 0.70 0.28 -0.55 8.25 8.69 1np3A1 ILE 179 HA 0.04 0.29 1.02 -0.75 4.18 4.78 1np3A1 ILE 179 HB 0.00 -0.04 0.09 -0.04 1.89 1.89 1np3A1 ILE 179 HG12 -0.03 0.04 -0.18 -0.04 1.49 1.28 1np3A1 ILE 179 HG13 -0.03 -0.04 -0.27 -0.04 1.21 0.83 1np3A1 ILE 179 HG23 0.01 0.00 -0.15 -0.04 0.93 0.75 1np3A1 ILE 179 HD13 -0.01 0.00 -0.10 -0.04 0.88 0.73 1np3A1 GLU 180 H 0.12 0.58 0.35 -0.55 8.60 9.10 1np3A1 GLU 180 HA 0.06 0.13 0.79 -0.75 4.29 4.51 1np3A1 GLU 180 HB2 0.32 -0.00 0.09 -0.04 2.09 2.45 1np3A1 GLU 180 HB3 0.15 -0.02 0.20 -0.04 1.99 2.28 1np3A1 GLU 180 HG2 0.07 0.00 -0.14 -0.04 2.34 2.24 1np3A1 GLU 180 HG3 0.06 0.00 0.09 -0.04 2.34 2.45 1np3A1 THR 181 H 0.02 0.70 0.43 -0.55 8.28 8.88 1np3A1 THR 181 HA 0.01 0.13 0.61 -0.75 4.39 4.39 1np3A1 THR 181 HB -0.01 0.14 -0.17 -0.04 4.32 4.24 1np3A1 THR 181 HG23 -0.04 0.02 -0.19 -0.04 1.22 0.96 1np3A1 THR 182 H -0.01 0.11 0.19 -0.55 8.28 8.02 1np3A1 THR 182 HA 0.09 0.26 0.94 -0.75 4.39 4.92 1np3A1 THR 182 HB 0.07 -0.01 0.18 -0.04 4.32 4.51 1np3A1 THR 182 HG23 0.03 0.06 -0.11 -0.04 1.22 1.16 1np3A1 PHE 183 H 0.34 0.30 0.09 -0.55 8.34 8.51 1np3A1 PHE 183 HA -0.15 0.06 0.38 -0.75 4.62 4.15 1np3A1 PHE 183 HB2 0.00 0.07 0.10 -0.04 3.15 3.29 1np3A1 PHE 183 HB3 -0.25 0.06 -0.05 -0.04 3.06 2.78 1np3A1 PHE 183 HD2 -0.18 -0.03 -0.14 -0.04 7.28 6.89 1np3A1 PHE 183 HE2 -0.21 0.04 -0.27 -0.04 7.38 6.89 1np3A1 PHE 183 HZ 0.12 0.21 -0.40 -0.04 7.32 7.21 1np3A1 LYS 184 H -0.01 0.13 -0.10 -0.55 8.42 7.89 1np3A1 LYS 184 HA -0.96 0.12 0.38 -0.75 4.32 3.11 1np3A1 LYS 184 HB2 0.07 0.10 0.11 -0.04 1.87 2.10 1np3A1 LYS 184 HB3 -0.01 -0.06 0.11 -0.04 1.79 1.78 1np3A1 LYS 184 HG2 0.00 -0.01 -0.27 -0.04 1.46 1.14 1np3A1 LYS 184 HG3 0.10 0.03 -0.01 -0.04 1.46 1.54 1np3A1 LYS 184 HD2 0.12 0.07 0.02 -0.04 1.69 1.86 1np3A1 LYS 184 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 1np3A1 LYS 184 HE2 0.04 0.05 -0.00 -0.04 2.99 3.04 1np3A1 LYS 184 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 1np3A1 ASP 185 H -0.06 0.04 -0.19 -0.55 8.40 7.64 1np3A1 ASP 185 HA -0.04 0.12 0.48 -0.75 4.63 4.43 1np3A1 ASP 185 HB2 -0.03 -0.15 0.14 -0.04 2.71 2.64 1np3A1 ASP 185 HB3 -0.02 0.09 0.02 -0.04 2.70 2.75 1np3A1 GLU 186 H -0.11 0.52 -0.13 -0.55 8.60 8.34 1np3A1 GLU 186 HA -0.04 0.10 0.42 -0.75 4.29 4.02 1np3A1 GLU 186 HB2 -0.12 0.05 0.02 -0.04 2.09 1.99 1np3A1 GLU 186 HB3 -0.24 -0.02 0.09 -0.04 1.99 1.78 1np3A1 GLU 186 HG2 -0.03 0.05 -0.01 -0.04 2.34 2.31 1np3A1 GLU 186 HG3 -0.13 0.05 -0.12 -0.04 2.34 2.09 1np3A1 THR 187 H -0.23 0.58 -0.14 -0.55 8.28 7.94 1np3A1 THR 187 HA -0.11 -0.06 0.36 -0.75 4.39 3.83 1np3A1 THR 187 HB -0.37 0.15 0.12 -0.04 4.32 4.19 1np3A1 THR 187 HG23 0.16 -0.02 -0.17 -0.04 1.22 1.15 1np3A1 GLU 188 H -0.05 0.63 -0.02 -0.55 8.60 8.61 1np3A1 GLU 188 HA 0.17 0.01 0.45 -0.75 4.29 4.17 1np3A1 GLU 188 HB2 0.04 0.07 0.13 -0.04 2.09 2.28 1np3A1 GLU 188 HB3 0.09 -0.01 0.02 -0.04 1.99 2.05 1np3A1 GLU 188 HG2 0.27 -0.01 -0.07 -0.04 2.34 2.49 1np3A1 GLU 188 HG3 0.12 -0.01 0.09 -0.04 2.34 2.50 1np3A1 THR 189 H 0.03 0.53 -0.15 -0.55 8.28 8.14 1np3A1 THR 189 HA 0.10 0.05 0.51 -0.75 4.39 4.29 1np3A1 THR 189 HB 0.01 0.01 0.13 -0.04 4.32 4.43 1np3A1 THR 189 HG23 0.02 0.09 0.07 -0.04 1.22 1.36 1np3A1 ASP 190 H 0.09 0.46 -0.23 -0.55 8.40 8.17 1np3A1 ASP 190 HA 0.05 0.04 0.46 -0.75 4.63 4.43 1np3A1 ASP 190 HB2 0.14 0.20 0.19 -0.04 2.71 3.20 1np3A1 ASP 190 HB3 0.29 0.02 0.18 -0.04 2.70 3.15 1np3A1 LEU 191 H 0.14 0.57 -0.04 -0.55 8.37 8.50 1np3A1 LEU 191 HA -0.06 -0.01 0.42 -0.75 4.35 3.94 1np3A1 LEU 191 HB2 0.13 0.11 0.16 -0.04 1.64 1.99 1np3A1 LEU 191 HB3 -0.10 -0.04 -0.01 -0.04 1.64 1.45 1np3A1 LEU 191 HG 0.31 0.10 0.09 -0.04 1.64 2.10 1np3A1 LEU 191 HD13 0.53 -0.02 -0.05 -0.04 0.93 1.35 1np3A1 LEU 191 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.86 1np3A1 PHE 192 H 0.18 0.58 -0.17 -0.55 8.34 8.37 1np3A1 PHE 192 HA -0.08 0.00 0.39 -0.75 4.62 4.18 1np3A1 PHE 192 HB2 -0.01 0.04 0.15 -0.04 3.15 3.29 1np3A1 PHE 192 HB3 -0.01 0.08 0.19 -0.04 3.06 3.27 1np3A1 PHE 192 HD2 -0.02 0.01 -0.10 -0.04 7.28 7.13 1np3A1 PHE 192 HE2 -0.01 0.13 -0.01 -0.04 7.38 7.45 1np3A1 PHE 192 HZ -0.01 0.02 -0.04 -0.04 7.32 7.24 1np3A1 GLY 193 H 0.13 0.70 -0.14 -0.55 8.43 8.57 1np3A1 GLY 193 HA2 -0.05 0.01 0.41 -0.51 4.01 3.86 1np3A1 GLY 193 HA3 0.02 0.14 0.36 -0.51 4.01 4.01 1np3A1 GLU 194 H -0.09 0.59 -0.07 -0.55 8.60 8.48 1np3A1 GLU 194 HA -0.11 -0.07 0.47 -0.75 4.29 3.83 1np3A1 GLU 194 HB2 -0.12 -0.05 0.08 -0.04 2.09 1.95 1np3A1 GLU 194 HB3 -0.10 0.05 0.12 -0.04 1.99 2.02 1np3A1 GLU 194 HG2 -0.15 0.22 0.19 -0.04 2.34 2.56 1np3A1 GLU 194 HG3 -0.18 -0.05 -0.07 -0.04 2.34 1.99 1np3A1 GLN 195 H -0.24 0.47 -0.31 -0.55 8.47 7.85 1np3A1 GLN 195 HA -0.20 -0.01 0.57 -0.75 4.36 3.97 1np3A1 GLN 195 HB2 -0.31 0.14 0.21 -0.04 2.15 2.16 1np3A1 GLN 195 HB3 -0.25 -0.01 -0.00 -0.04 2.02 1.71 1np3A1 GLN 195 HG2 -0.28 -0.05 0.01 -0.04 2.40 2.05 1np3A1 GLN 195 HG3 -0.34 0.01 0.04 -0.04 2.39 2.06 1np3A1 GLN 195 HE21 -0.34 -0.03 -0.04 -0.04 6.97 6.52 1np3A1 GLN 195 HE22 -0.22 0.01 -0.03 -0.04 7.69 7.41 1np3A1 ALA 196 H -0.57 0.74 0.15 -0.55 8.40 8.18 1np3A1 ALA 196 HA -0.26 0.09 0.50 -0.75 4.34 3.92 1np3A1 ALA 196 HB3 -0.81 0.01 0.09 -0.04 1.41 0.66 1np3A1 VAL 197 H -0.25 0.44 -0.09 -0.55 8.24 7.79 1np3A1 VAL 197 HA -0.10 0.24 1.14 -0.75 4.13 4.66 1np3A1 VAL 197 HB -0.07 -0.01 0.19 -0.04 2.12 2.18 1np3A1 VAL 197 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.76 1np3A1 VAL 197 HG23 -0.06 0.00 -0.16 -0.04 0.95 0.69 1np3A1 LEU 198 H -0.09 0.42 0.15 -0.55 8.37 8.30 1np3A1 LEU 198 HA -0.05 0.07 0.35 -0.75 4.35 3.97 1np3A1 LEU 198 HB2 -0.08 -0.06 0.06 -0.04 1.64 1.51 1np3A1 LEU 198 HB3 -0.06 0.02 -0.04 -0.04 1.64 1.51 1np3A1 LEU 198 HG -0.03 0.03 -0.00 -0.04 1.64 1.60 1np3A1 LEU 198 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.86 1np3A1 LEU 198 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 1np3A1 CYS 199 H -0.11 0.44 0.05 -0.55 8.50 8.33 1np3A1 CYS 199 HA -0.08 0.21 1.07 -0.75 4.58 5.02 1np3A1 CYS 199 HB2 -0.11 0.10 0.17 -0.04 2.97 3.09 1np3A1 CYS 199 HB3 -0.09 -0.02 0.02 -0.04 2.97 2.84 1np3A1 GLY 200 H -0.13 0.47 0.25 -0.55 8.43 8.47 1np3A1 GLY 200 HA2 -0.11 -0.02 0.42 -0.51 4.01 3.80 1np3A1 GLY 200 HA3 -0.12 0.24 0.44 -0.51 4.01 4.05 1np3A1 GLY 201 H -0.12 0.14 -0.43 -0.55 8.43 7.46 1np3A1 GLY 201 HA2 -0.07 0.00 0.36 -0.51 4.01 3.80 1np3A1 GLY 201 HA3 -0.08 0.27 0.25 -0.51 4.01 3.94 1np3A1 CYS 202 H -0.07 0.49 -0.31 -0.55 8.50 8.06 1np3A1 CYS 202 HA -0.04 0.00 0.37 -0.75 4.58 4.15 1np3A1 CYS 202 HB2 -0.05 0.09 0.10 -0.04 2.97 3.07 1np3A1 CYS 202 HB3 -0.06 0.13 0.04 -0.04 2.97 3.04 1np3A1 VAL 203 H -0.07 0.57 -0.13 -0.55 8.24 8.06 1np3A1 VAL 203 HA -0.07 0.00 0.42 -0.75 4.13 3.73 1np3A1 VAL 203 HB -0.08 0.18 0.16 -0.04 2.12 2.34 1np3A1 VAL 203 HG13 -0.09 -0.03 -0.10 -0.04 0.97 0.71 1np3A1 VAL 203 HG23 -0.07 -0.01 0.10 -0.04 0.95 0.93 1np3A1 GLU 204 H -0.06 0.58 -0.16 -0.55 8.60 8.41 1np3A1 GLU 204 HA -0.04 -0.03 0.47 -0.75 4.29 3.93 1np3A1 GLU 204 HB2 -0.06 0.08 0.16 -0.04 2.09 2.23 1np3A1 GLU 204 HB3 -0.04 0.12 0.10 -0.04 1.99 2.12 1np3A1 GLU 204 HG2 -0.02 -0.01 0.00 -0.04 2.34 2.27 1np3A1 GLU 204 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.26 1np3A1 LEU 205 H -0.04 0.55 -0.22 -0.55 8.37 8.11 1np3A1 LEU 205 HA -0.01 -0.01 0.45 -0.75 4.35 4.03 1np3A1 LEU 205 HB2 -0.03 0.10 0.13 -0.04 1.64 1.80 1np3A1 LEU 205 HB3 -0.03 0.13 0.19 -0.04 1.64 1.89 1np3A1 LEU 205 HG -0.01 -0.03 -0.11 -0.04 1.64 1.45 1np3A1 LEU 205 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 1np3A1 LEU 205 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1np3A1 VAL 206 H -0.04 0.59 -0.05 -0.55 8.24 8.19 1np3A1 VAL 206 HA -0.01 0.09 0.48 -0.75 4.13 3.93 1np3A1 VAL 206 HB -0.07 0.09 0.22 -0.04 2.12 2.31 1np3A1 VAL 206 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.66 1np3A1 VAL 206 HG23 -0.05 0.08 0.12 -0.04 0.95 1.06 1np3A1 LYS 207 H -0.06 0.63 -0.06 -0.55 8.42 8.38 1np3A1 LYS 207 HA -0.07 -0.05 0.42 -0.75 4.32 3.87 1np3A1 LYS 207 HB2 -0.05 0.09 0.18 -0.04 1.87 2.05 1np3A1 LYS 207 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.67 1np3A1 LYS 207 HG2 -0.55 -0.10 0.05 -0.04 1.46 0.82 1np3A1 LYS 207 HG3 -0.20 0.10 0.09 -0.04 1.46 1.40 1np3A1 LYS 207 HD2 -0.18 -0.04 -0.02 -0.04 1.69 1.41 1np3A1 LYS 207 HD3 -0.10 0.03 -0.12 -0.04 1.68 1.44 1np3A1 LYS 207 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1np3A1 LYS 207 HE3 -0.14 -0.03 0.00 -0.04 2.99 2.78 1np3A1 ALA 208 H 0.02 0.68 -0.15 -0.55 8.40 8.40 1np3A1 ALA 208 HA 0.08 -0.03 0.42 -0.75 4.34 4.06 1np3A1 ALA 208 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1np3A1 GLY 209 H 0.05 0.62 -0.13 -0.55 8.43 8.43 1np3A1 GLY 209 HA2 0.03 0.01 0.45 -0.51 4.01 3.99 1np3A1 GLY 209 HA3 0.04 0.10 0.33 -0.51 4.01 3.97 1np3A1 PHE 210 H 0.21 0.64 -0.11 -0.55 8.34 8.52 1np3A1 PHE 210 HA 0.04 -0.02 0.36 -0.75 4.62 4.25 1np3A1 PHE 210 HB2 0.02 0.09 0.07 -0.04 3.15 3.28 1np3A1 PHE 210 HB3 0.08 0.10 0.18 -0.04 3.06 3.38 1np3A1 PHE 210 HD2 0.14 0.08 -0.29 -0.04 7.28 7.17 1np3A1 PHE 210 HE2 0.11 0.05 -0.08 -0.04 7.38 7.42 1np3A1 PHE 210 HZ 0.08 0.01 -0.16 -0.04 7.32 7.21 1np3A1 GLU 211 H 0.31 0.76 -0.02 -0.55 8.60 9.11 1np3A1 GLU 211 HA 0.17 -0.06 0.41 -0.75 4.29 4.06 1np3A1 GLU 211 HB2 0.14 0.12 0.14 -0.04 2.09 2.45 1np3A1 GLU 211 HB3 0.12 -0.05 0.04 -0.04 1.99 2.06 1np3A1 GLU 211 HG2 0.25 -0.09 0.06 -0.04 2.34 2.53 1np3A1 GLU 211 HG3 0.43 0.15 0.14 -0.04 2.34 3.03 1np3A1 THR 212 H 0.06 0.54 -0.32 -0.55 8.28 8.01 1np3A1 THR 212 HA 0.04 -0.00 0.37 -0.75 4.39 4.04 1np3A1 THR 212 HB 0.02 0.14 0.17 -0.04 4.32 4.61 1np3A1 THR 212 HG23 0.03 -0.03 -0.08 -0.04 1.22 1.10 1np3A1 LEU 213 H -0.03 0.50 -0.12 -0.55 8.37 8.17 1np3A1 LEU 213 HA 0.14 0.05 0.47 -0.75 4.35 4.25 1np3A1 LEU 213 HB2 -0.15 0.12 0.16 -0.04 1.64 1.73 1np3A1 LEU 213 HB3 -0.05 -0.11 -0.05 -0.04 1.64 1.39 1np3A1 LEU 213 HG -0.07 0.13 0.03 -0.04 1.64 1.69 1np3A1 LEU 213 HD13 -0.12 -0.02 -0.08 -0.04 0.93 0.67 1np3A1 LEU 213 HD23 -0.32 -0.01 -0.03 -0.04 0.89 0.49 1np3A1 VAL 214 H -0.18 0.59 -0.01 -0.55 8.24 8.09 1np3A1 VAL 214 HA -0.07 0.22 0.43 -0.75 4.13 3.96 1np3A1 VAL 214 HB -0.13 0.04 0.12 -0.04 2.12 2.11 1np3A1 VAL 214 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 1np3A1 VAL 214 HG23 -0.51 -0.00 -0.04 -0.04 0.95 0.36 1np3A1 GLU 215 H -0.01 0.69 -0.05 -0.55 8.60 8.69 1np3A1 GLU 215 HA -0.01 0.00 0.43 -0.75 4.29 3.96 1np3A1 GLU 215 HB2 0.02 0.19 0.14 -0.04 2.09 2.41 1np3A1 GLU 215 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 1np3A1 GLU 215 HG2 0.01 -0.05 0.06 -0.04 2.34 2.32 1np3A1 GLU 215 HG3 0.02 -0.05 0.09 -0.04 2.34 2.36 1np3A1 ALA 216 H 0.03 0.21 -0.74 -0.55 8.40 7.35 1np3A1 ALA 216 HA -0.02 0.08 0.64 -0.75 4.34 4.28 1np3A1 ALA 216 HB3 0.12 -0.00 0.14 -0.04 1.41 1.62 1np3A1 GLY 217 H -0.05 0.49 -0.28 -0.55 8.43 8.04 1np3A1 GLY 217 HA2 -0.10 -0.00 0.29 -0.51 4.01 3.69 1np3A1 GLY 217 HA3 -0.21 0.12 0.79 -0.51 4.01 4.20 1np3A1 TYR 218 H 0.00 0.46 0.04 -0.55 8.29 8.24 1np3A1 TYR 218 HA -0.02 0.06 0.58 -0.75 4.56 4.43 1np3A1 TYR 218 HB2 -0.07 0.01 -0.11 -0.04 3.06 2.86 1np3A1 TYR 218 HB3 -0.03 -0.10 0.02 -0.04 2.98 2.82 1np3A1 TYR 218 HD2 -0.02 0.06 0.04 -0.04 7.15 7.19 1np3A1 TYR 218 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.77 1np3A1 ALA 219 H 0.12 0.08 0.16 -0.55 8.40 8.21 1np3A1 ALA 219 HA 0.03 0.23 0.47 -0.75 4.34 4.30 1np3A1 ALA 219 HB3 0.06 -0.01 0.14 -0.04 1.41 1.56 1np3A1 PRO 220 HA -0.14 0.09 0.43 -0.51 4.44 4.31 1np3A1 PRO 220 HB2 0.21 0.02 0.01 -0.04 2.28 2.48 1np3A1 PRO 220 HB3 0.13 0.09 0.11 -0.04 2.02 2.31 1np3A1 PRO 220 HG2 0.05 -0.04 0.12 -0.04 2.03 2.12 1np3A1 PRO 220 HG3 0.05 0.11 0.10 -0.04 2.03 2.25 1np3A1 PRO 220 HD2 0.03 0.08 0.26 -0.04 3.68 4.01 1np3A1 PRO 220 HD3 0.01 0.27 0.21 -0.04 3.65 4.10 1np3A1 GLU 221 H 0.06 0.16 -0.17 -0.55 8.60 8.10 1np3A1 GLU 221 HA 0.00 0.11 0.44 -0.75 4.29 4.09 1np3A1 GLU 221 HB2 0.04 0.05 0.04 -0.04 2.09 2.19 1np3A1 GLU 221 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 1np3A1 GLU 221 HG2 0.14 -0.02 -0.10 -0.04 2.34 2.32 1np3A1 GLU 221 HG3 0.13 0.08 -0.03 -0.04 2.34 2.47 1np3A1 MET 222 H 0.10 0.15 -0.30 -0.55 8.47 7.87 1np3A1 MET 222 HA 0.26 0.07 0.42 -0.75 4.52 4.52 1np3A1 MET 222 HB2 0.08 0.18 0.10 -0.04 2.15 2.46 1np3A1 MET 222 HB3 0.06 0.02 -0.01 -0.04 2.03 2.06 1np3A1 MET 222 HG2 0.11 -0.08 0.05 -0.04 2.63 2.67 1np3A1 MET 222 HG3 0.10 0.02 0.06 -0.04 2.56 2.69 1np3A1 MET 222 HE3 0.04 0.01 0.00 -0.04 2.10 2.12 1np3A1 ALA 223 H 0.01 0.48 -0.15 -0.55 8.40 8.18 1np3A1 ALA 223 HA -0.03 0.04 0.30 -0.75 4.34 3.90 1np3A1 ALA 223 HB3 -0.44 0.03 0.04 -0.04 1.41 1.00 1np3A1 TYR 224 H 0.27 0.45 -0.37 -0.55 8.29 8.09 1np3A1 TYR 224 HA 0.24 0.03 0.41 -0.75 4.56 4.48 1np3A1 TYR 224 HB2 0.13 0.04 0.08 -0.04 3.06 3.28 1np3A1 TYR 224 HB3 -0.20 0.11 0.15 -0.04 2.98 3.00 1np3A1 TYR 224 HD2 -0.42 0.05 -0.08 -0.04 7.15 6.66 1np3A1 TYR 224 HE2 -0.11 0.04 -0.01 -0.04 6.85 6.73 1np3A1 PHE 225 H 0.17 0.53 -0.08 -0.55 8.34 8.41 1np3A1 PHE 225 HA 0.13 -0.05 0.53 -0.75 4.62 4.47 1np3A1 PHE 225 HB2 0.08 0.12 0.21 -0.04 3.15 3.51 1np3A1 PHE 225 HB3 0.09 -0.03 -0.00 -0.04 3.06 3.08 1np3A1 PHE 225 HD2 -0.01 -0.03 0.01 -0.04 7.28 7.21 1np3A1 PHE 225 HE2 -0.22 -0.01 -0.03 -0.04 7.38 7.09 1np3A1 PHE 225 HZ -0.06 0.04 -0.01 -0.04 7.32 7.25 1np3A1 GLU 226 H 0.17 0.61 -0.08 -0.55 8.60 8.75 1np3A1 GLU 226 HA 0.08 0.06 0.47 -0.75 4.29 4.15 1np3A1 GLU 226 HB2 0.02 0.06 -0.01 -0.04 2.09 2.11 1np3A1 GLU 226 HB3 0.01 -0.02 0.07 -0.04 1.99 2.00 1np3A1 GLU 226 HG2 0.09 0.18 0.06 -0.04 2.34 2.64 1np3A1 GLU 226 HG3 -0.00 -0.03 -0.02 -0.04 2.34 2.25 1np3A1 CYS 227 H 0.03 0.23 -0.37 -0.55 8.50 7.85 1np3A1 CYS 227 HA 0.00 0.21 0.99 -0.75 4.58 5.03 1np3A1 CYS 227 HB2 0.12 0.14 0.07 -0.04 2.97 3.25 1np3A1 CYS 227 HB3 0.05 -0.01 0.11 -0.04 2.97 3.08 1np3A1 LEU 228 H -0.13 0.28 0.02 -0.55 8.37 8.00 1np3A1 LEU 228 HA -0.11 0.20 0.99 -0.75 4.35 4.68 1np3A1 LEU 228 HB2 -0.22 0.01 -0.09 -0.04 1.64 1.29 1np3A1 LEU 228 HB3 -0.72 0.08 0.20 -0.04 1.64 1.16 1np3A1 LEU 228 HG -0.27 -0.01 -0.17 -0.04 1.64 1.16 1np3A1 LEU 228 HD13 -0.10 -0.01 0.04 -0.04 0.93 0.81 1np3A1 LEU 228 HD23 -0.12 -0.00 -0.03 -0.04 0.89 0.69 1np3A1 HIS 229 H -0.32 0.52 0.31 -0.55 8.41 8.37 1np3A1 HIS 229 HA -0.05 0.04 0.40 -0.75 4.63 4.28 1np3A1 HIS 229 HB2 -0.02 0.01 0.12 -0.04 3.26 3.32 1np3A1 HIS 229 HB3 0.27 0.07 0.26 -0.04 3.20 3.75 1np3A1 HIS 229 HD2 0.26 0.00 0.03 -0.04 6.97 7.21 1np3A1 HIS 229 HE1 0.39 0.01 -0.03 -0.04 7.75 8.07 1np3A1 GLU 230 H 0.11 0.50 -0.07 -0.55 8.60 8.60 1np3A1 GLU 230 HA 0.00 0.09 0.61 -0.75 4.29 4.24 1np3A1 GLU 230 HB2 0.05 0.09 0.00 -0.04 2.09 2.19 1np3A1 GLU 230 HB3 0.04 -0.06 0.13 -0.04 1.99 2.05 1np3A1 GLU 230 HG2 0.19 -0.04 -0.06 -0.04 2.34 2.40 1np3A1 GLU 230 HG3 0.21 0.28 0.01 -0.04 2.34 2.80 1np3A1 LEU 231 H -0.04 0.53 -0.60 -0.55 8.37 7.71 1np3A1 LEU 231 HA -0.02 0.06 0.41 -0.75 4.35 4.04 1np3A1 LEU 231 HB2 -0.04 0.08 -0.03 -0.04 1.64 1.61 1np3A1 LEU 231 HB3 -0.05 0.15 0.08 -0.04 1.64 1.77 1np3A1 LEU 231 HG -0.03 -0.09 -0.15 -0.04 1.64 1.32 1np3A1 LEU 231 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.88 1np3A1 LEU 231 HD23 -0.04 0.02 0.00 -0.04 0.89 0.83 1np3A1 LYS 232 H -0.07 0.34 -0.13 -0.55 8.42 8.01 1np3A1 LYS 232 HA -0.04 0.03 0.35 -0.75 4.32 3.90 1np3A1 LYS 232 HB2 -0.06 0.04 0.11 -0.04 1.87 1.92 1np3A1 LYS 232 HB3 -0.07 0.08 0.10 -0.04 1.79 1.85 1np3A1 LYS 232 HG2 -0.03 -0.00 -0.31 -0.04 1.46 1.08 1np3A1 LYS 232 HG3 -0.04 -0.04 0.01 -0.04 1.46 1.35 1np3A1 LYS 232 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 1np3A1 LYS 232 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.66 1np3A1 LYS 232 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 1np3A1 LYS 232 HE3 0.00 0.00 -0.06 -0.04 2.99 2.90 1np3A1 LEU 233 H -0.03 0.22 -0.29 -0.55 8.37 7.72 1np3A1 LEU 233 HA -0.01 0.06 0.38 -0.75 4.35 4.02 1np3A1 LEU 233 HB2 -0.01 0.01 0.06 -0.04 1.64 1.66 1np3A1 LEU 233 HB3 -0.01 0.12 0.08 -0.04 1.64 1.79 1np3A1 LEU 233 HG 0.00 0.01 -0.38 -0.04 1.64 1.23 1np3A1 LEU 233 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1np3A1 LEU 233 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 1np3A1 ILE 234 H -0.01 0.29 -0.20 -0.55 8.25 7.78 1np3A1 ILE 234 HA 0.01 0.05 0.38 -0.75 4.18 3.87 1np3A1 ILE 234 HB -0.01 0.12 0.13 -0.04 1.89 2.09 1np3A1 ILE 234 HG12 -0.01 0.15 0.10 -0.04 1.49 1.69 1np3A1 ILE 234 HG13 -0.01 0.01 0.00 -0.04 1.21 1.17 1np3A1 ILE 234 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 1np3A1 ILE 234 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.76 1np3A1 VAL 235 H -0.01 0.55 -0.08 -0.55 8.24 8.16 1np3A1 VAL 235 HA 0.03 0.00 0.40 -0.75 4.13 3.81 1np3A1 VAL 235 HB -0.02 0.07 0.09 -0.04 2.12 2.22 1np3A1 VAL 235 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 1np3A1 VAL 235 HG23 -0.01 0.04 0.00 -0.04 0.95 0.94 1np3A1 ASP 236 H -0.00 0.71 -0.11 -0.55 8.40 8.45 1np3A1 ASP 236 HA 0.02 -0.01 0.37 -0.75 4.63 4.25 1np3A1 ASP 236 HB2 0.01 0.10 0.17 -0.04 2.71 2.94 1np3A1 ASP 236 HB3 0.02 -0.03 -0.02 -0.04 2.70 2.62 1np3A1 LEU 237 H 0.03 0.56 -0.22 -0.55 8.37 8.20 1np3A1 LEU 237 HA 0.05 0.02 0.37 -0.75 4.35 4.04 1np3A1 LEU 237 HB2 0.03 0.14 0.18 -0.04 1.64 1.95 1np3A1 LEU 237 HB3 0.04 -0.08 -0.04 -0.04 1.64 1.52 1np3A1 LEU 237 HG 0.02 0.12 0.06 -0.04 1.64 1.80 1np3A1 LEU 237 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.85 1np3A1 LEU 237 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1np3A1 MET 238 H 0.06 0.51 -0.13 -0.55 8.47 8.36 1np3A1 MET 238 HA 0.04 0.11 0.35 -0.75 4.52 4.26 1np3A1 MET 238 HB2 0.06 0.13 0.15 -0.04 2.15 2.44 1np3A1 MET 238 HB3 0.05 -0.08 -0.08 -0.04 2.03 1.88 1np3A1 MET 238 HG2 0.04 -0.11 -0.14 -0.04 2.63 2.38 1np3A1 MET 238 HG3 0.04 0.13 0.01 -0.04 2.56 2.69 1np3A1 MET 238 HE3 0.03 -0.02 -0.05 -0.04 2.10 2.02 1np3A1 TYR 239 H 0.18 0.72 -0.10 -0.55 8.29 8.54 1np3A1 TYR 239 HA 0.00 -0.03 0.41 -0.75 4.56 4.19 1np3A1 TYR 239 HB2 0.00 -0.06 0.08 -0.04 3.06 3.04 1np3A1 TYR 239 HB3 0.00 0.13 0.17 -0.04 2.98 3.24 1np3A1 TYR 239 HD2 0.00 0.02 -0.09 -0.04 7.15 7.04 1np3A1 TYR 239 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 1np3A1 GLU 240 H 0.13 0.41 -0.30 -0.55 8.60 8.29 1np3A1 GLU 240 HA -0.06 0.10 0.67 -0.75 4.29 4.24 1np3A1 GLU 240 HB2 0.07 0.05 0.09 -0.04 2.09 2.26 1np3A1 GLU 240 HB3 0.04 -0.06 0.03 -0.04 1.99 1.96 1np3A1 GLU 240 HG2 0.17 -0.05 -0.01 -0.04 2.34 2.41 1np3A1 GLU 240 HG3 0.29 0.08 0.02 -0.04 2.34 2.69 1np3A1 GLY 241 H 0.02 0.40 0.01 -0.55 8.43 8.31 1np3A1 GLY 241 HA2 -0.02 0.18 0.81 -0.51 4.01 4.47 1np3A1 GLY 241 HA3 0.00 -0.05 0.30 -0.51 4.01 3.75 1np3A1 GLY 242 H 0.01 0.61 0.21 -0.55 8.43 8.71 1np3A1 GLY 242 HA2 0.01 0.09 0.41 -0.51 4.01 4.02 1np3A1 GLY 242 HA3 0.01 0.10 0.73 -0.51 4.01 4.34 1np3A1 ILE 243 H 0.03 0.18 0.18 -0.55 8.25 8.09 1np3A1 ILE 243 HA 0.05 0.11 0.46 -0.75 4.18 4.05 1np3A1 ILE 243 HB 0.05 -0.00 0.15 -0.04 1.89 2.05 1np3A1 ILE 243 HG12 0.04 0.03 0.02 -0.04 1.49 1.55 1np3A1 ILE 243 HG13 0.04 -0.04 0.07 -0.04 1.21 1.23 1np3A1 ILE 243 HG23 0.08 0.02 -0.11 -0.04 0.93 0.88 1np3A1 ILE 243 HD13 0.04 0.02 0.01 -0.04 0.88 0.91 1np3A1 ALA 244 H 0.06 0.13 -0.01 -0.55 8.40 8.03 1np3A1 ALA 244 HA 0.16 0.09 0.39 -0.75 4.34 4.23 1np3A1 ALA 244 HB3 0.07 0.03 0.06 -0.04 1.41 1.53 1np3A1 ASN 245 H 0.04 0.15 -0.38 -0.55 8.53 7.80 1np3A1 ASN 245 HA 0.03 0.05 0.33 -0.75 4.76 4.42 1np3A1 ASN 245 HB2 -0.00 0.08 0.04 -0.04 2.88 2.96 1np3A1 ASN 245 HB3 0.02 0.09 -0.31 -0.04 2.79 2.55 1np3A1 ASN 245 HD21 0.03 -0.03 -0.13 -0.04 7.03 6.85 1np3A1 ASN 245 HD22 0.03 0.14 -0.19 -0.04 7.74 7.68 1np3A1 MET 246 H 0.06 0.36 -0.36 -0.55 8.47 7.99 1np3A1 MET 246 HA 0.05 0.05 0.40 -0.75 4.52 4.26 1np3A1 MET 246 HB2 0.04 0.03 -0.12 -0.04 2.15 2.06 1np3A1 MET 246 HB3 0.05 0.06 0.11 -0.04 2.03 2.21 1np3A1 MET 246 HG2 0.03 -0.04 0.03 -0.04 2.63 2.61 1np3A1 MET 246 HG3 0.03 0.08 0.03 -0.04 2.56 2.65 1np3A1 MET 246 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.02 1np3A1 ASN 247 H 0.10 0.58 -0.10 -0.55 8.53 8.56 1np3A1 ASN 247 HA 0.00 -0.01 0.39 -0.75 4.76 4.39 1np3A1 ASN 247 HB2 0.14 0.08 0.13 -0.04 2.88 3.19 1np3A1 ASN 247 HB3 0.05 -0.03 0.01 -0.04 2.79 2.78 1np3A1 ASN 247 HD21 0.14 -0.04 -0.03 -0.04 7.03 7.06 1np3A1 ASN 247 HD22 0.18 -0.03 -0.07 -0.04 7.74 7.78 1np3A1 TYR 248 H 0.25 0.36 -0.41 -0.55 8.29 7.95 1np3A1 TYR 248 HA 0.02 0.04 0.51 -0.75 4.56 4.37 1np3A1 TYR 248 HB2 0.02 0.11 0.11 -0.04 3.06 3.26 1np3A1 TYR 248 HB3 0.01 -0.03 -0.03 -0.04 2.98 2.89 1np3A1 TYR 248 HD2 0.03 0.12 0.02 -0.04 7.15 7.27 1np3A1 TYR 248 HE2 0.03 -0.04 -0.02 -0.04 6.85 6.78 1np3A1 SER 249 H 0.10 0.28 -0.37 -0.55 8.46 7.91 1np3A1 SER 249 HA 0.06 0.08 0.62 -0.75 4.49 4.49 1np3A1 SER 249 HB2 0.04 0.08 0.12 -0.04 3.95 4.15 1np3A1 SER 249 HB3 0.03 -0.11 0.05 -0.04 3.93 3.87 1np3A1 ILE 250 H 0.01 0.25 -0.17 -0.55 8.25 7.79 1np3A1 ILE 250 HA -0.01 0.10 0.72 -0.75 4.18 4.24 1np3A1 ILE 250 HB -0.03 -0.18 0.11 -0.04 1.89 1.75 1np3A1 ILE 250 HG12 -0.02 0.13 0.08 -0.04 1.49 1.63 1np3A1 ILE 250 HG13 -0.06 0.13 -0.19 -0.04 1.21 1.06 1np3A1 ILE 250 HG23 -0.01 0.04 -0.05 -0.04 0.93 0.87 1np3A1 ILE 250 HD13 -0.07 -0.05 -0.14 -0.04 0.88 0.58 1np3A1 SER 251 H -0.02 0.04 0.14 -0.55 8.46 8.08 1np3A1 SER 251 HA -0.02 0.19 0.41 -0.75 4.49 4.32 1np3A1 SER 251 HB2 -0.02 -0.03 0.18 -0.04 3.95 4.04 1np3A1 SER 251 HB3 -0.02 0.13 0.17 -0.04 3.93 4.17 1np3A1 ASN 252 H -0.03 0.18 0.20 -0.55 8.53 8.34 1np3A1 ASN 252 HA -0.05 0.20 0.49 -0.75 4.76 4.64 1np3A1 ASN 252 HB2 -0.03 -0.04 0.12 -0.04 2.88 2.89 1np3A1 ASN 252 HB3 -0.03 0.02 0.06 -0.04 2.79 2.79 1np3A1 ASN 252 HD21 -0.04 0.06 0.04 -0.04 7.03 7.04 1np3A1 ASN 252 HD22 -0.04 -0.03 0.05 -0.04 7.74 7.68 1np3A1 ASN 253 H -0.02 0.06 -0.13 -0.55 8.53 7.90 1np3A1 ASN 253 HA 0.04 0.12 0.41 -0.75 4.76 4.57 1np3A1 ASN 253 HB2 -0.01 0.01 0.11 -0.04 2.88 2.95 1np3A1 ASN 253 HB3 -0.00 -0.01 0.04 -0.04 2.79 2.77 1np3A1 ASN 253 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 1np3A1 ASN 253 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.70 1np3A1 ALA 254 H -0.03 0.07 -0.23 -0.55 8.40 7.67 1np3A1 ALA 254 HA -0.04 0.08 0.40 -0.75 4.34 4.02 1np3A1 ALA 254 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 1np3A1 GLU 255 H -0.09 0.46 -0.27 -0.55 8.60 8.15 1np3A1 GLU 255 HA -0.29 0.02 0.39 -0.75 4.29 3.66 1np3A1 GLU 255 HB2 -0.14 0.19 0.08 -0.04 2.09 2.18 1np3A1 GLU 255 HB3 -0.13 0.00 0.15 -0.04 1.99 1.97 1np3A1 GLU 255 HG2 -0.71 -0.06 -0.19 -0.04 2.34 1.34 1np3A1 GLU 255 HG3 -0.31 -0.06 0.04 -0.04 2.34 1.97 1np3A1 TYR 256 H 0.01 0.67 -0.12 -0.55 8.29 8.29 1np3A1 TYR 256 HA -0.07 0.02 0.44 -0.75 4.56 4.19 1np3A1 TYR 256 HB2 -0.02 0.04 0.14 -0.04 3.06 3.18 1np3A1 TYR 256 HB3 -0.04 0.07 0.17 -0.04 2.98 3.14 1np3A1 TYR 256 HD2 0.07 0.01 -0.02 -0.04 7.15 7.17 1np3A1 TYR 256 HE2 0.04 0.01 -0.03 -0.04 6.85 6.82 1np3A1 GLY 257 H -0.02 0.58 -0.13 -0.55 8.43 8.31 1np3A1 GLY 257 HA2 -0.16 -0.02 0.37 -0.51 4.01 3.69 1np3A1 GLY 257 HA3 -0.07 0.07 0.31 -0.51 4.01 3.81 1np3A1 GLU 258 H -0.20 0.47 -0.42 -0.55 8.60 7.91 1np3A1 GLU 258 HA -0.08 -0.04 0.43 -0.75 4.29 3.84 1np3A1 GLU 258 HB2 -0.15 0.00 0.12 -0.04 2.09 2.02 1np3A1 GLU 258 HB3 -0.40 0.35 0.24 -0.04 1.99 2.14 1np3A1 GLU 258 HG2 0.01 -0.00 -0.28 -0.04 2.34 2.02 1np3A1 GLU 258 HG3 -0.04 -0.06 0.01 -0.04 2.34 2.21 1np3A1 TYR 259 H -0.31 0.45 -0.07 -0.55 8.29 7.81 1np3A1 TYR 259 HA -0.06 -0.01 0.40 -0.75 4.56 4.14 1np3A1 TYR 259 HB2 -0.19 0.12 0.18 -0.04 3.06 3.14 1np3A1 TYR 259 HB3 -0.07 -0.06 0.05 -0.04 2.98 2.86 1np3A1 TYR 259 HD2 0.04 -0.04 -0.03 -0.04 7.15 7.08 1np3A1 TYR 259 HE2 0.02 -0.04 -0.05 -0.04 6.85 6.73 1np3A1 VAL 260 H -0.22 0.44 -0.18 -0.55 8.24 7.73 1np3A1 VAL 260 HA -0.10 0.08 0.54 -0.75 4.13 3.89 1np3A1 VAL 260 HB -0.26 0.02 0.13 -0.04 2.12 1.97 1np3A1 VAL 260 HG13 -0.08 -0.02 -0.15 -0.04 0.97 0.68 1np3A1 VAL 260 HG23 -0.66 0.02 -0.02 -0.04 0.95 0.25 1np3A1 THR 261 H -0.09 0.66 0.10 -0.55 8.28 8.40 1np3A1 THR 261 HA -0.03 0.11 0.75 -0.75 4.39 4.47 1np3A1 THR 261 HB -0.04 0.11 0.10 -0.04 4.32 4.44 1np3A1 THR 261 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.09 1np3A1 GLY 262 H -0.02 0.53 0.05 -0.55 8.43 8.44 1np3A1 GLY 262 HA2 -0.01 -0.06 0.38 -0.51 4.01 3.81 1np3A1 GLY 262 HA3 0.01 0.16 0.37 -0.51 4.01 4.04 1np3A1 PRO 263 HA 0.01 0.17 0.46 -0.51 4.44 4.56 1np3A1 PRO 263 HB2 0.00 -0.03 -0.02 -0.04 2.28 2.20 1np3A1 PRO 263 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 1np3A1 PRO 263 HG2 -0.01 0.11 -0.08 -0.04 2.03 2.01 1np3A1 PRO 263 HG3 0.00 0.07 0.05 -0.04 2.03 2.12 1np3A1 PRO 263 HD2 0.01 0.11 -0.30 -0.04 3.68 3.46 1np3A1 PRO 263 HD3 0.03 0.06 0.05 -0.04 3.65 3.75 1np3A1 GLU 264 H -0.01 0.36 -0.52 -0.55 8.60 7.89 1np3A1 GLU 264 HA 0.00 0.02 0.54 -0.75 4.29 4.09 1np3A1 GLU 264 HB2 -0.01 0.12 0.13 -0.04 2.09 2.29 1np3A1 GLU 264 HB3 -0.00 -0.08 0.04 -0.04 1.99 1.91 1np3A1 GLU 264 HG2 -0.00 -0.08 0.01 -0.04 2.34 2.22 1np3A1 GLU 264 HG3 -0.01 0.12 0.05 -0.04 2.34 2.46 1np3A1 VAL 265 H -0.00 0.47 -0.03 -0.55 8.24 8.13 1np3A1 VAL 265 HA 0.00 0.04 0.53 -0.75 4.13 3.94 1np3A1 VAL 265 HB -0.00 0.09 0.13 -0.04 2.12 2.30 1np3A1 VAL 265 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 1np3A1 VAL 265 HG23 -0.00 0.02 -0.00 -0.04 0.95 0.92 1np3A1 ILE 266 H 0.00 0.63 -0.03 -0.55 8.25 8.31 1np3A1 ILE 266 HA 0.00 0.03 0.71 -0.75 4.18 4.17 1np3A1 ILE 266 HB 0.01 0.05 0.18 -0.04 1.89 2.09 1np3A1 ILE 266 HG12 0.00 0.05 0.01 -0.04 1.49 1.51 1np3A1 ILE 266 HG13 0.00 -0.03 0.00 -0.04 1.21 1.14 1np3A1 ILE 266 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.85 1np3A1 ILE 266 HD13 -0.01 0.02 -0.10 -0.04 0.88 0.75 1np3A1 ASN 267 H 0.01 0.17 -0.15 -0.55 8.53 8.00 1np3A1 ASN 267 HA 0.01 0.42 0.71 -0.75 4.76 5.14 1np3A1 ASN 267 HB2 0.01 -0.24 0.22 -0.04 2.88 2.83 1np3A1 ASN 267 HB3 0.01 0.40 0.01 -0.04 2.79 3.16 1np3A1 ASN 267 HD21 0.01 -0.05 0.07 -0.04 7.03 7.02 1np3A1 ASN 267 HD22 0.01 0.43 0.10 -0.04 7.74 8.24 1np3A1 ALA 268 H 0.01 0.26 0.18 -0.55 8.40 8.30 1np3A1 ALA 268 HA 0.01 0.10 0.42 -0.75 4.34 4.12 1np3A1 ALA 268 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1np3A1 GLU 269 H 0.01 0.13 -0.15 -0.55 8.60 8.05 1np3A1 GLU 269 HA 0.01 0.09 0.45 -0.75 4.29 4.08 1np3A1 GLU 269 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 1np3A1 GLU 269 HB3 0.01 0.05 0.01 -0.04 1.99 2.02 1np3A1 GLU 269 HG2 0.01 0.07 0.03 -0.04 2.34 2.40 1np3A1 GLU 269 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1np3A1 SER 270 H 0.01 0.10 -0.30 -0.55 8.46 7.73 1np3A1 SER 270 HA 0.01 0.06 0.42 -0.75 4.49 4.23 1np3A1 SER 270 HB2 0.01 0.20 0.05 -0.04 3.95 4.17 1np3A1 SER 270 HB3 0.01 0.03 0.02 -0.04 3.93 3.94 1np3A1 ARG 271 H 0.02 0.61 -0.12 -0.55 8.46 8.41 1np3A1 ARG 271 HA 0.05 0.03 0.43 -0.75 4.34 4.09 1np3A1 ARG 271 HB2 0.02 0.08 0.12 -0.04 1.90 2.08 1np3A1 ARG 271 HB3 0.03 -0.04 0.01 -0.04 1.80 1.75 1np3A1 ARG 271 HG2 0.03 -0.04 -0.02 -0.04 1.67 1.61 1np3A1 ARG 271 HG3 0.02 0.07 -0.07 -0.04 1.67 1.65 1np3A1 ARG 271 HD2 0.01 -0.03 -0.15 -0.04 3.22 3.02 1np3A1 ARG 271 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.12 1np3A1 ALA 272 H 0.02 0.53 -0.19 -0.55 8.40 8.22 1np3A1 ALA 272 HA 0.03 0.02 0.50 -0.75 4.34 4.14 1np3A1 ALA 272 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1np3A1 ALA 273 H 0.03 0.54 -0.21 -0.55 8.40 8.21 1np3A1 ALA 273 HA 0.03 -0.01 0.47 -0.75 4.34 4.07 1np3A1 ALA 273 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 1np3A1 MET 274 H 0.06 0.45 -0.24 -0.55 8.47 8.19 1np3A1 MET 274 HA 0.10 0.00 0.46 -0.75 4.52 4.32 1np3A1 MET 274 HB2 0.13 0.17 0.18 -0.04 2.15 2.60 1np3A1 MET 274 HB3 0.38 -0.07 -0.00 -0.04 2.03 2.30 1np3A1 MET 274 HG2 -0.01 -0.07 0.05 -0.04 2.63 2.56 1np3A1 MET 274 HG3 0.04 0.21 0.03 -0.04 2.56 2.80 1np3A1 MET 274 HE3 -0.01 0.02 -0.06 -0.04 2.10 2.02 1np3A1 ARG 275 H 0.08 0.49 -0.17 -0.55 8.46 8.31 1np3A1 ARG 275 HA 0.04 0.00 0.44 -0.75 4.34 4.07 1np3A1 ARG 275 HB2 0.04 0.15 0.25 -0.04 1.90 2.30 1np3A1 ARG 275 HB3 0.03 0.01 0.01 -0.04 1.80 1.81 1np3A1 ARG 275 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1np3A1 ARG 275 HG3 -0.00 -0.04 0.07 -0.04 1.67 1.65 1np3A1 ARG 275 HD2 0.00 -0.02 0.00 -0.04 3.22 3.16 1np3A1 ARG 275 HD3 0.01 0.05 0.01 -0.04 3.22 3.25 1np3A1 ASN 276 H 0.05 0.60 -0.14 -0.55 8.53 8.50 1np3A1 ASN 276 HA 0.04 0.01 0.43 -0.75 4.76 4.49 1np3A1 ASN 276 HB2 0.03 0.06 0.13 -0.04 2.88 3.07 1np3A1 ASN 276 HB3 0.04 0.12 0.16 -0.04 2.79 3.07 1np3A1 ASN 276 HD21 0.04 -0.03 -0.07 -0.04 7.03 6.92 1np3A1 ASN 276 HD22 0.04 0.06 -0.11 -0.04 7.74 7.68 1np3A1 ALA 277 H 0.08 0.62 -0.17 -0.55 8.40 8.39 1np3A1 ALA 277 HA 0.06 -0.02 0.44 -0.75 4.34 4.06 1np3A1 ALA 277 HB3 0.03 0.03 0.10 -0.04 1.41 1.52 1np3A1 LEU 278 H 0.19 0.60 -0.18 -0.55 8.37 8.44 1np3A1 LEU 278 HA 0.21 -0.02 0.49 -0.75 4.35 4.28 1np3A1 LEU 278 HB2 -0.10 0.04 0.13 -0.04 1.64 1.67 1np3A1 LEU 278 HB3 0.00 0.17 0.19 -0.04 1.64 1.96 1np3A1 LEU 278 HG -0.04 -0.02 -0.18 -0.04 1.64 1.36 1np3A1 LEU 278 HD13 -0.13 -0.03 0.05 -0.04 0.93 0.78 1np3A1 LEU 278 HD23 -0.27 0.00 -0.01 -0.04 0.89 0.57 1np3A1 LYS 279 H 0.06 0.58 -0.14 -0.55 8.42 8.37 1np3A1 LYS 279 HA 0.04 0.02 0.45 -0.75 4.32 4.08 1np3A1 LYS 279 HB2 0.03 0.05 0.13 -0.04 1.87 2.04 1np3A1 LYS 279 HB3 0.04 0.13 0.18 -0.04 1.79 2.10 1np3A1 LYS 279 HG2 0.04 -0.04 -0.19 -0.04 1.46 1.22 1np3A1 LYS 279 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 1np3A1 LYS 279 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 1np3A1 LYS 279 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 1np3A1 LYS 279 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1np3A1 LYS 279 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1np3A1 ARG 280 H 0.07 0.64 -0.10 -0.55 8.46 8.52 1np3A1 ARG 280 HA 0.06 0.01 0.40 -0.75 4.34 4.06 1np3A1 ARG 280 HB2 0.07 0.14 0.12 -0.04 1.90 2.19 1np3A1 ARG 280 HB3 0.09 0.13 0.12 -0.04 1.80 2.11 1np3A1 ARG 280 HG2 0.15 -0.17 -0.15 -0.04 1.67 1.46 1np3A1 ARG 280 HG3 0.07 -0.03 -0.01 -0.04 1.67 1.66 1np3A1 ARG 280 HD2 0.10 -0.00 -0.09 -0.04 3.22 3.18 1np3A1 ARG 280 HD3 0.07 0.05 -0.05 -0.04 3.22 3.25 1np3A1 ILE 281 H 0.10 0.51 -0.37 -0.55 8.25 7.94 1np3A1 ILE 281 HA 0.17 -0.14 0.47 -0.75 4.18 3.93 1np3A1 ILE 281 HB 0.13 0.24 0.26 -0.04 1.89 2.48 1np3A1 ILE 281 HG12 0.04 0.30 0.07 -0.04 1.49 1.86 1np3A1 ILE 281 HG13 0.07 -0.04 -0.06 -0.04 1.21 1.14 1np3A1 ILE 281 HG23 0.21 -0.01 -0.09 -0.04 0.93 1.00 1np3A1 ILE 281 HD13 -0.11 -0.05 -0.04 -0.04 0.88 0.64 1np3A1 GLN 282 H 0.10 0.67 0.06 -0.55 8.47 8.75 1np3A1 GLN 282 HA 0.16 -0.01 0.44 -0.75 4.36 4.20 1np3A1 GLN 282 HB2 0.06 0.09 0.18 -0.04 2.15 2.44 1np3A1 GLN 282 HB3 0.06 -0.03 0.06 -0.04 2.02 2.07 1np3A1 GLN 282 HG2 0.07 -0.09 0.05 -0.04 2.40 2.40 1np3A1 GLN 282 HG3 0.06 0.24 0.12 -0.04 2.39 2.77 1np3A1 GLN 282 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 1np3A1 GLN 282 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.59 1np3A1 ASP 283 H 0.08 0.52 -0.24 -0.55 8.40 8.20 1np3A1 ASP 283 HA 0.05 0.16 0.63 -0.75 4.63 4.71 1np3A1 ASP 283 HB2 0.04 -0.02 0.10 -0.04 2.71 2.79 1np3A1 ASP 283 HB3 0.03 -0.03 0.16 -0.04 2.70 2.82 1np3A1 GLY 284 H 0.10 0.42 -0.47 -0.55 8.43 7.93 1np3A1 GLY 284 HA2 -0.24 -0.04 0.34 -0.51 4.01 3.56 1np3A1 GLY 284 HA3 0.01 0.15 0.43 -0.51 4.01 4.09 1np3A1 GLU 285 H 0.02 0.27 -0.34 -0.55 8.60 8.00 1np3A1 GLU 285 HA -0.02 0.11 0.49 -0.75 4.29 4.12 1np3A1 GLU 285 HB2 0.05 0.01 0.12 -0.04 2.09 2.23 1np3A1 GLU 285 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 1np3A1 GLU 285 HG2 0.02 0.10 -0.07 -0.04 2.34 2.35 1np3A1 GLU 285 HG3 0.03 -0.00 0.01 -0.04 2.34 2.33 1np3A1 TYR 286 H 0.11 0.47 -0.09 -0.55 8.29 8.23 1np3A1 TYR 286 HA 0.01 0.10 0.43 -0.75 4.56 4.35 1np3A1 TYR 286 HB2 0.02 0.05 -0.07 -0.04 3.06 3.01 1np3A1 TYR 286 HB3 -0.00 0.01 -0.02 -0.04 2.98 2.93 1np3A1 TYR 286 HD2 0.04 0.02 -0.11 -0.04 7.15 7.06 1np3A1 TYR 286 HE2 -0.08 -0.00 -0.07 -0.04 6.85 6.66 1np3A1 ALA 287 H -0.16 0.14 -0.28 -0.55 8.40 7.55 1np3A1 ALA 287 HA 0.07 -0.03 0.33 -0.75 4.34 3.95 1np3A1 ALA 287 HB3 -0.82 0.07 0.07 -0.04 1.41 0.68 1np3A1 LYS 288 H -0.13 0.51 -0.27 -0.55 8.42 7.97 1np3A1 LYS 288 HA -0.05 0.02 0.41 -0.75 4.32 3.94 1np3A1 LYS 288 HB2 -0.05 0.11 0.15 -0.04 1.87 2.04 1np3A1 LYS 288 HB3 -0.05 0.12 0.16 -0.04 1.79 1.98 1np3A1 LYS 288 HG2 -0.04 -0.04 -0.17 -0.04 1.46 1.16 1np3A1 LYS 288 HG3 -0.04 -0.03 0.05 -0.04 1.46 1.40 1np3A1 LYS 288 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 1np3A1 LYS 288 HD3 -0.02 -0.00 -0.00 -0.04 1.68 1.61 1np3A1 LYS 288 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1np3A1 LYS 288 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1np3A1 MET 289 H -0.13 0.47 -0.24 -0.55 8.47 8.02 1np3A1 MET 289 HA -0.06 0.02 0.42 -0.75 4.52 4.15 1np3A1 MET 289 HB2 -0.21 0.15 0.20 -0.04 2.15 2.25 1np3A1 MET 289 HB3 -0.05 -0.08 0.02 -0.04 2.03 1.88 1np3A1 MET 289 HG2 -0.01 -0.04 0.03 -0.04 2.63 2.58 1np3A1 MET 289 HG3 -0.03 0.18 0.10 -0.04 2.56 2.77 1np3A1 MET 289 HE3 0.07 -0.01 -0.02 -0.04 2.10 2.10 1np3A1 PHE 290 H -0.22 0.52 -0.14 -0.55 8.34 7.95 1np3A1 PHE 290 HA -0.16 0.01 0.49 -0.75 4.62 4.21 1np3A1 PHE 290 HB2 -0.52 0.01 0.07 -0.04 3.15 2.67 1np3A1 PHE 290 HB3 -0.22 0.10 0.13 -0.04 3.06 3.03 1np3A1 PHE 290 HD2 -0.15 0.03 -0.03 -0.04 7.28 7.10 1np3A1 PHE 290 HE2 -0.10 -0.06 -0.03 -0.04 7.38 7.15 1np3A1 PHE 290 HZ -0.09 -0.05 -0.00 -0.04 7.32 7.14 1np3A1 ILE 291 H -0.01 0.72 -0.00 -0.55 8.25 8.41 1np3A1 ILE 291 HA -0.23 -0.04 0.45 -0.75 4.18 3.60 1np3A1 ILE 291 HB -0.03 0.11 0.18 -0.04 1.89 2.11 1np3A1 ILE 291 HG12 0.15 -0.08 0.02 -0.04 1.49 1.53 1np3A1 ILE 291 HG13 0.24 0.00 0.08 -0.04 1.21 1.49 1np3A1 ILE 291 HG23 -0.03 -0.00 -0.07 -0.04 0.93 0.78 1np3A1 ILE 291 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 1np3A1 THR 292 H -0.10 0.69 -0.12 -0.55 8.28 8.19 1np3A1 THR 292 HA -0.11 0.04 0.44 -0.75 4.39 4.01 1np3A1 THR 292 HB -0.07 -0.04 0.05 -0.04 4.32 4.22 1np3A1 THR 292 HG23 -0.05 0.07 0.06 -0.04 1.22 1.26 1np3A1 GLU 293 H -0.18 0.41 -0.31 -0.55 8.60 7.97 1np3A1 GLU 293 HA -0.15 -0.01 0.42 -0.75 4.29 3.80 1np3A1 GLU 293 HB2 -0.05 0.14 0.19 -0.04 2.09 2.34 1np3A1 GLU 293 HB3 -0.24 0.19 0.25 -0.04 1.99 2.15 1np3A1 GLU 293 HG2 0.14 0.00 0.02 -0.04 2.34 2.46 1np3A1 GLU 293 HG3 -0.13 -0.04 -0.14 -0.04 2.34 1.99 1np3A1 GLY 294 H -0.54 0.52 -0.10 -0.55 8.43 7.77 1np3A1 GLY 294 HA2 -1.53 -0.04 0.50 -0.51 4.01 2.43 1np3A1 GLY 294 HA3 -0.59 0.05 0.34 -0.51 4.01 3.31 1np3A1 ALA 295 H -0.25 0.47 -0.11 -0.55 8.40 7.98 1np3A1 ALA 295 HA -0.10 0.02 0.45 -0.75 4.34 3.96 1np3A1 ALA 295 HB3 -0.09 0.02 0.13 -0.04 1.41 1.43 1np3A1 ALA 296 H -0.19 0.40 -0.35 -0.55 8.40 7.71 1np3A1 ALA 296 HA -0.07 0.13 0.70 -0.75 4.34 4.35 1np3A1 ALA 296 HB3 -0.08 -0.02 0.12 -0.04 1.41 1.39 1np3A1 ASN 297 H -0.20 0.39 -0.58 -0.55 8.53 7.59 1np3A1 ASN 297 HA -0.09 0.07 0.35 -0.75 4.76 4.34 1np3A1 ASN 297 HB2 0.00 0.01 -0.19 -0.04 2.88 2.66 1np3A1 ASN 297 HB3 0.03 0.07 0.21 -0.04 2.79 3.06 1np3A1 ASN 297 HD21 0.08 -0.04 0.03 -0.04 7.03 7.05 1np3A1 ASN 297 HD22 0.06 0.02 0.06 -0.04 7.74 7.83 1np3A1 TYR 298 H -0.51 0.56 0.10 -0.55 8.29 7.90 1np3A1 TYR 298 HA -0.01 -0.04 0.31 -0.75 4.56 4.06 1np3A1 TYR 298 HB2 0.01 0.18 -0.04 -0.04 3.06 3.16 1np3A1 TYR 298 HB3 0.02 -0.18 0.11 -0.04 2.98 2.90 1np3A1 TYR 298 HD2 0.01 0.01 -0.18 -0.04 7.15 6.95 1np3A1 TYR 298 HE2 -0.04 0.00 -0.01 -0.04 6.85 6.76 1np3A1 PRO 299 HA 0.02 0.15 0.47 -0.51 4.44 4.57 1np3A1 PRO 299 HB2 -0.02 0.00 -0.00 -0.04 2.28 2.22 1np3A1 PRO 299 HB3 -0.01 0.15 0.08 -0.04 2.02 2.20 1np3A1 PRO 299 HG2 -0.02 -0.15 0.09 -0.04 2.03 1.92 1np3A1 PRO 299 HG3 -0.03 0.11 0.05 -0.04 2.03 2.12 1np3A1 PRO 299 HD2 -0.07 0.05 0.11 -0.04 3.68 3.72 1np3A1 PRO 299 HD3 -0.05 0.49 -0.40 -0.04 3.65 3.66 1np3A1 SER 300 H 0.03 0.13 -0.07 -0.55 8.46 8.01 1np3A1 SER 300 HA -0.14 0.18 0.66 -0.75 4.49 4.44 1np3A1 SER 300 HB2 -0.09 0.03 0.05 -0.04 3.95 3.90 1np3A1 SER 300 HB3 -0.01 0.06 0.06 -0.04 3.93 4.00 1np3A1 MET 301 H 0.16 0.08 -0.14 -0.55 8.47 8.02 1np3A1 MET 301 HA 0.31 0.05 0.37 -0.75 4.52 4.49 1np3A1 MET 301 HB2 0.25 0.07 0.06 -0.04 2.15 2.48 1np3A1 MET 301 HB3 0.14 0.04 -0.01 -0.04 2.03 2.15 1np3A1 MET 301 HG2 0.23 0.02 0.01 -0.04 2.63 2.84 1np3A1 MET 301 HG3 0.26 -0.05 0.03 -0.04 2.56 2.76 1np3A1 MET 301 HE3 0.09 0.01 -0.02 -0.04 2.10 2.14 1np3A1 THR 302 H 0.09 0.45 -0.35 -0.55 8.28 7.92 1np3A1 THR 302 HA 0.04 0.01 0.40 -0.75 4.39 4.08 1np3A1 THR 302 HB 0.02 0.13 0.13 -0.04 4.32 4.56 1np3A1 THR 302 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 1np3A1 ALA 303 H -0.05 0.30 -0.24 -0.55 8.40 7.87 1np3A1 ALA 303 HA -0.04 0.04 0.47 -0.75 4.34 4.06 1np3A1 ALA 303 HB3 -0.19 0.03 0.14 -0.04 1.41 1.35 1np3A1 TYR 304 H -0.09 0.71 0.00 -0.55 8.29 8.36 1np3A1 TYR 304 HA 0.02 0.01 0.40 -0.75 4.56 4.24 1np3A1 TYR 304 HB2 0.03 0.03 0.13 -0.04 3.06 3.21 1np3A1 TYR 304 HB3 0.01 -0.03 -0.01 -0.04 2.98 2.91 1np3A1 TYR 304 HD2 0.03 -0.05 -0.14 -0.04 7.15 6.95 1np3A1 TYR 304 HE2 0.03 -0.02 -0.06 -0.04 6.85 6.76 1np3A1 ARG 305 H 0.11 0.66 -0.19 -0.55 8.46 8.49 1np3A1 ARG 305 HA 0.05 -0.02 0.42 -0.75 4.34 4.04 1np3A1 ARG 305 HB2 0.04 0.16 0.19 -0.04 1.90 2.25 1np3A1 ARG 305 HB3 0.02 -0.04 -0.00 -0.04 1.80 1.74 1np3A1 ARG 305 HG2 0.02 -0.06 0.03 -0.04 1.67 1.62 1np3A1 ARG 305 HG3 0.06 -0.01 0.06 -0.04 1.67 1.74 1np3A1 ARG 305 HD2 0.03 0.04 -0.19 -0.04 3.22 3.06 1np3A1 ARG 305 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1np3A1 ARG 306 H 0.03 0.53 -0.14 -0.55 8.46 8.33 1np3A1 ARG 306 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 1np3A1 ARG 306 HB2 0.00 0.00 0.14 -0.04 1.90 2.01 1np3A1 ARG 306 HB3 0.00 0.15 0.26 -0.04 1.80 2.17 1np3A1 ARG 306 HG2 0.01 0.00 -0.34 -0.04 1.67 1.30 1np3A1 ARG 306 HG3 0.00 -0.04 -0.01 -0.04 1.67 1.58 1np3A1 ARG 306 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.17 1np3A1 ARG 306 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.12 1np3A1 ASN 307 H 0.04 0.62 -0.10 -0.55 8.53 8.55 1np3A1 ASN 307 HA 0.04 0.03 0.44 -0.75 4.76 4.51 1np3A1 ASN 307 HB2 0.10 0.07 0.12 -0.04 2.88 3.12 1np3A1 ASN 307 HB3 0.08 -0.05 0.02 -0.04 2.79 2.80 1np3A1 ASN 307 HD21 -0.04 -0.06 -0.06 -0.04 7.03 6.83 1np3A1 ASN 307 HD22 0.04 -0.05 -0.07 -0.04 7.74 7.62 1np3A1 ASN 308 H 0.07 0.54 -0.13 -0.55 8.53 8.46 1np3A1 ASN 308 HA 0.07 0.00 0.55 -0.75 4.76 4.63 1np3A1 ASN 308 HB2 0.03 0.13 0.20 -0.04 2.88 3.19 1np3A1 ASN 308 HB3 -0.01 -0.05 -0.00 -0.04 2.79 2.68 1np3A1 ASN 308 HD21 -0.02 -0.06 -0.03 -0.04 7.03 6.88 1np3A1 ASN 308 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 1np3A1 ALA 309 H 0.03 0.63 -0.05 -0.55 8.40 8.45 1np3A1 ALA 309 HA 0.00 -0.02 0.39 -0.75 4.34 3.96 1np3A1 ALA 309 HB3 0.00 0.01 0.09 -0.04 1.41 1.48 1np3A1 ALA 310 H 0.03 0.33 -0.41 -0.55 8.40 7.81 1np3A1 ALA 310 HA 0.01 0.08 0.60 -0.75 4.34 4.27 1np3A1 ALA 310 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1np3A1 HIS 311 H 0.11 0.35 -0.38 -0.55 8.41 7.95 1np3A1 HIS 311 HA -0.01 0.08 0.47 -0.75 4.63 4.42 1np3A1 HIS 311 HB2 -0.02 0.14 0.27 -0.04 3.26 3.60 1np3A1 HIS 311 HB3 -0.07 -0.05 0.18 -0.04 3.20 3.21 1np3A1 HIS 311 HD2 0.01 0.04 0.03 -0.04 6.97 7.00 1np3A1 HIS 311 HE1 -0.01 0.01 0.02 -0.04 7.75 7.73 1np3A1 PRO 312 HA 0.02 0.08 0.48 -0.51 4.44 4.52 1np3A1 PRO 312 HB2 0.31 -0.00 0.02 -0.04 2.28 2.57 1np3A1 PRO 312 HB3 0.06 0.08 0.15 -0.04 2.02 2.27 1np3A1 PRO 312 HG2 -0.06 -0.02 0.09 -0.04 2.03 2.00 1np3A1 PRO 312 HG3 -0.05 0.09 0.10 -0.04 2.03 2.12 1np3A1 PRO 312 HD2 -0.94 0.09 0.28 -0.04 3.68 3.07 1np3A1 PRO 312 HD3 -0.18 0.23 0.23 -0.04 3.65 3.89 1np3A1 ILE 313 H 0.38 0.16 -0.31 -0.55 8.25 7.92 1np3A1 ILE 313 HA -0.67 0.07 0.45 -0.75 4.18 3.28 1np3A1 ILE 313 HB -1.25 0.01 0.04 -0.04 1.89 0.65 1np3A1 ILE 313 HG12 -0.12 -0.00 -0.05 -0.04 1.49 1.28 1np3A1 ILE 313 HG13 -0.44 -0.03 0.05 -0.04 1.21 0.74 1np3A1 ILE 313 HG23 -0.37 0.02 -0.13 -0.04 0.93 0.41 1np3A1 ILE 313 HD13 -0.25 0.01 -0.09 -0.04 0.88 0.51 1np3A1 GLU 314 H -0.02 0.41 -0.25 -0.55 8.60 8.20 1np3A1 GLU 314 HA -0.06 0.02 0.52 -0.75 4.29 4.02 1np3A1 GLU 314 HB2 -0.00 0.32 0.10 -0.04 2.09 2.47 1np3A1 GLU 314 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.94 1np3A1 GLU 314 HG2 -0.07 -0.15 0.00 -0.04 2.34 2.08 1np3A1 GLU 314 HG3 -0.02 0.21 -0.03 -0.04 2.34 2.46 1np3A1 GLN 315 H -0.02 0.29 -0.16 -0.55 8.47 8.03 1np3A1 GLN 315 HA -0.04 0.09 0.45 -0.75 4.36 4.10 1np3A1 GLN 315 HB2 -0.00 0.01 0.15 -0.04 2.15 2.27 1np3A1 GLN 315 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.97 1np3A1 GLN 315 HG2 -0.01 0.00 -0.01 -0.04 2.40 2.34 1np3A1 GLN 315 HG3 -0.00 0.19 -0.09 -0.04 2.39 2.44 1np3A1 GLN 315 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 1np3A1 GLN 315 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 1np3A1 ILE 316 H -0.03 0.53 -0.04 -0.55 8.25 8.17 1np3A1 ILE 316 HA -0.09 0.07 0.44 -0.75 4.18 3.85 1np3A1 ILE 316 HB 0.06 0.02 0.06 -0.04 1.89 1.98 1np3A1 ILE 316 HG12 0.02 -0.12 -0.33 -0.04 1.49 1.02 1np3A1 ILE 316 HG13 -0.20 -0.01 -0.12 -0.04 1.21 0.84 1np3A1 ILE 316 HG23 0.08 0.07 -0.05 -0.04 0.93 1.00 1np3A1 ILE 316 HD13 -0.05 0.01 0.04 -0.04 0.88 0.84 1np3A1 GLY 317 H -0.19 0.39 -0.39 -0.55 8.43 7.69 1np3A1 GLY 317 HA2 -1.27 -0.04 0.41 -0.51 4.01 2.61 1np3A1 GLY 317 HA3 -0.34 0.16 0.32 -0.51 4.01 3.64 1np3A1 GLU 318 H -0.15 0.57 -0.15 -0.55 8.60 8.33 1np3A1 GLU 318 HA -0.12 0.00 0.39 -0.75 4.29 3.81 1np3A1 GLU 318 HB2 -0.08 0.04 0.14 -0.04 2.09 2.16 1np3A1 GLU 318 HB3 -0.09 0.12 0.14 -0.04 1.99 2.12 1np3A1 GLU 318 HG2 -0.07 -0.00 -0.23 -0.04 2.34 1.99 1np3A1 GLU 318 HG3 -0.07 -0.04 0.03 -0.04 2.34 2.22 1np3A1 LYS 319 H -0.15 0.32 -0.33 -0.55 8.42 7.71 1np3A1 LYS 319 HA -0.09 0.03 0.38 -0.75 4.32 3.88 1np3A1 LYS 319 HB2 -0.09 0.07 0.14 -0.04 1.87 1.95 1np3A1 LYS 319 HB3 -0.14 0.12 0.18 -0.04 1.79 1.92 1np3A1 LYS 319 HG2 -0.07 -0.01 -0.15 -0.04 1.46 1.18 1np3A1 LYS 319 HG3 -0.06 -0.01 0.02 -0.04 1.46 1.38 1np3A1 LYS 319 HD2 -0.04 0.01 0.00 -0.04 1.69 1.62 1np3A1 LYS 319 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 1np3A1 LYS 319 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1np3A1 LYS 319 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.93 1np3A1 LEU 320 H -0.30 0.56 -0.05 -0.55 8.37 8.04 1np3A1 LEU 320 HA -0.15 0.03 0.47 -0.75 4.35 3.96 1np3A1 LEU 320 HB2 -0.65 0.07 0.17 -0.04 1.64 1.19 1np3A1 LEU 320 HB3 -0.36 -0.05 0.02 -0.04 1.64 1.20 1np3A1 LEU 320 HG -0.30 0.11 0.09 -0.04 1.64 1.49 1np3A1 LEU 320 HD13 -0.78 -0.05 0.01 -0.04 0.93 0.07 1np3A1 LEU 320 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.79 1np3A1 ARG 321 H -0.26 0.80 -0.00 -0.55 8.46 8.45 1np3A1 ARG 321 HA -0.17 -0.02 0.47 -0.75 4.34 3.86 1np3A1 ARG 321 HB2 -0.13 0.10 0.12 -0.04 1.90 1.94 1np3A1 ARG 321 HB3 -0.11 -0.01 0.05 -0.04 1.80 1.68 1np3A1 ARG 321 HG2 0.00 -0.07 0.04 -0.04 1.67 1.61 1np3A1 ARG 321 HG3 -0.12 0.09 0.06 -0.04 1.67 1.65 1np3A1 ARG 321 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.14 1np3A1 ARG 321 HD3 0.09 -0.06 -0.02 -0.04 3.22 3.18 1np3A1 ALA 322 H -0.14 0.44 -0.40 -0.55 8.40 7.76 1np3A1 ALA 322 HA -0.10 0.04 0.40 -0.75 4.34 3.92 1np3A1 ALA 322 HB3 -0.08 0.03 0.10 -0.04 1.41 1.42 1np3A1 MET 323 H -0.13 0.36 -0.55 -0.55 8.47 7.61 1np3A1 MET 323 HA -0.06 0.05 0.58 -0.75 4.52 4.34 1np3A1 MET 323 HB2 -0.07 0.25 0.17 -0.04 2.15 2.46 1np3A1 MET 323 HB3 -0.02 -0.11 0.08 -0.04 2.03 1.94 1np3A1 MET 323 HG2 -0.02 -0.06 0.02 -0.04 2.63 2.53 1np3A1 MET 323 HG3 -0.06 0.18 0.05 -0.04 2.56 2.69 1np3A1 MET 323 HE3 0.04 -0.02 0.01 -0.04 2.10 2.10 1np3A1 MET 324 H -0.26 0.33 -0.27 -0.55 8.47 7.71 1np3A1 MET 324 HA -0.56 0.14 0.87 -0.75 4.52 4.21 1np3A1 MET 324 HB2 -0.67 0.06 0.21 -0.04 2.15 1.72 1np3A1 MET 324 HB3 -2.33 -0.11 0.03 -0.04 2.03 -0.43 1np3A1 MET 324 HG2 -0.38 -0.00 -0.06 -0.04 2.63 2.15 1np3A1 MET 324 HG3 -0.23 0.08 -0.10 -0.04 2.56 2.27 1np3A1 MET 324 HE3 -0.09 0.04 -0.15 -0.04 2.10 1.86 1np3A1 PRO 325 HA -0.10 0.18 0.44 -0.51 4.44 4.45 1np3A1 PRO 325 HB2 0.07 -0.00 -0.00 -0.04 2.28 2.30 1np3A1 PRO 325 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1np3A1 PRO 325 HG2 0.32 -0.07 0.08 -0.04 2.03 2.33 1np3A1 PRO 325 HG3 0.15 0.04 0.08 -0.04 2.03 2.25 1np3A1 PRO 325 HD2 -0.01 0.03 0.31 -0.04 3.68 3.96 1np3A1 PRO 325 HD3 -0.03 0.35 0.12 -0.04 3.65 4.06 1np3A1 TRP 326 H 0.07 0.09 -0.18 -0.55 7.97 7.40 1np3A1 TRP 326 HA 0.02 0.10 0.43 -0.75 4.62 4.42 1np3A1 TRP 326 HB2 0.02 -0.01 0.11 -0.04 3.23 3.32 1np3A1 TRP 326 HB3 0.03 -0.02 0.07 -0.04 3.23 3.27 1np3A1 TRP 326 HD1 0.04 -0.02 -0.22 -0.04 7.22 6.98 1np3A1 TRP 326 HE1 0.09 -0.02 -0.08 -0.04 10.20 10.14 1np3A1 TRP 326 HE3 0.03 -0.00 0.04 -0.04 7.59 7.62 1np3A1 TRP 326 HZ2 0.20 -0.02 -0.03 -0.04 7.44 7.55 1np3A1 TRP 326 HZ3 0.04 0.05 0.05 -0.04 7.13 7.22 1np3A1 TRP 326 HH2 0.08 0.00 -0.01 -0.04 7.19 7.22 1np3A1 ILE 327 H -0.46 0.34 -0.77 -0.55 8.25 6.81 1np3A1 ILE 327 HA -0.06 0.14 0.59 -0.75 4.18 4.10 1np3A1 ILE 327 HB -0.35 0.36 0.12 -0.04 1.89 1.97 1np3A1 ILE 327 HG12 -0.14 -0.01 -0.10 -0.04 1.49 1.20 1np3A1 ILE 327 HG13 -1.28 -0.11 -0.18 -0.04 1.21 -0.40 1np3A1 ILE 327 HG23 -0.08 -0.03 0.04 -0.04 0.93 0.82 1np3A1 ILE 327 HD13 -0.08 -0.00 0.02 -0.04 0.88 0.77