============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 19 1.000 73.980 14.385 41.818 -99.200 -91.000 PHE 23 1.000 76.147 19.240 42.086 -99.200 -91.000 HIS 24 0.900 74.847 20.032 47.468 -99.200 -91.000 TYR 26 0.840 84.447 18.547 41.601 -99.200 -91.000 TYR 28 0.840 79.765 22.557 50.331 -99.200 -91.000 PHE 35 1.000 78.867 26.645 53.356 -99.200 -91.000 TYR 37 0.840 74.650 17.835 51.028 -99.200 -91.000 PHE 40 1.000 73.588 13.962 59.104 -99.200 -91.000 HIS 47 0.900 61.842 15.158 69.077 -99.200 -91.000 PHE 66 1.000 62.063 11.525 56.628 -99.200 -91.000 PHE 73 1.000 57.360 18.994 63.370 -99.200 -91.000 HIS 78 0.900 60.964 32.295 50.607 -99.200 -91.000 PHE 96 1.000 61.878 32.967 59.765 -99.200 -91.000 TYR 100 0.840 63.835 28.995 49.868 -99.200 -91.000 TYR 104 0.840 57.009 26.071 41.319 -99.200 -91.000 TYR 114 0.840 65.939 23.443 27.076 -99.200 -91.000 HIS 115 0.900 63.492 29.350 23.076 -99.200 -91.000 HIS 125 0.900 51.904 8.667 29.572 -99.200 -91.000 PHE 138 1.000 55.067 23.089 31.274 -99.200 -91.000 PHE 143 1.000 53.578 27.172 29.163 -99.200 -91.000 TYR 149 0.840 48.052 9.243 27.948 -99.200 -91.000 TYR 158 0.840 44.462 16.291 44.353 -99.200 -91.000 TYR 163 0.840 48.533 22.563 40.587 -99.200 -91.000 TYR 165 0.840 46.889 23.362 33.631 -99.200 -91.000 TYR 167 0.840 42.256 11.630 33.650 -99.200 -91.000 PHE 198 1.000 53.772 12.249 25.855 -99.200 -91.000 PHE 202 1.000 49.375 12.498 20.614 -99.200 -91.000 PHE 210 1.000 60.702 19.201 31.207 -99.200 -91.000 PHE 221 1.000 58.936 12.097 25.415 -99.200 -91.000 TYR 224 0.840 60.219 8.788 16.595 -99.200 -91.000 PHE 247 1.000 77.542 25.184 46.016 -99.200 -91.000 TYR 250 0.840 71.524 24.042 51.094 -99.200 -91.000 HIS 252 0.900 73.242 33.843 50.650 -99.200 -91.000 PHE 266 1.000 84.281 13.555 42.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1npyB1 MET 1 HA 0.02 -0.11 0.21 -0.75 4.52 3.88 1npyB1 MET 1 HB2 0.01 -0.02 0.08 -0.04 2.15 2.18 1npyB1 MET 1 HB3 0.01 0.01 -0.01 -0.04 2.03 2.00 1npyB1 MET 1 HG2 0.01 -0.02 0.02 -0.04 2.63 2.60 1npyB1 MET 1 HG3 0.02 -0.00 0.03 -0.04 2.56 2.57 1npyB1 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.08 1npyB1 ILE 2 H 0.02 0.03 0.07 -0.55 8.25 7.82 1npyB1 ILE 2 HA 0.01 0.04 0.36 -0.75 4.18 3.83 1npyB1 ILE 2 HB 0.01 -0.05 0.08 -0.04 1.89 1.89 1npyB1 ILE 2 HG12 0.03 0.04 -0.03 -0.04 1.49 1.49 1npyB1 ILE 2 HG13 0.03 0.00 0.04 -0.04 1.21 1.25 1npyB1 ILE 2 HG23 -0.00 -0.00 -0.12 -0.04 0.93 0.77 1npyB1 ILE 2 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 1npyB1 ASN 3 H -0.02 0.15 0.21 -0.55 8.53 8.33 1npyB1 ASN 3 HA -0.01 0.17 0.58 -0.75 4.76 4.75 1npyB1 ASN 3 HB2 -0.01 -0.12 0.19 -0.04 2.88 2.89 1npyB1 ASN 3 HB3 -0.01 0.17 -0.04 -0.04 2.79 2.88 1npyB1 ASN 3 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.96 1npyB1 ASN 3 HD22 -0.00 0.13 -0.05 -0.04 7.74 7.77 1npyB1 LYS 4 H -0.02 0.16 0.14 -0.55 8.42 8.15 1npyB1 LYS 4 HA -0.03 0.12 0.38 -0.75 4.32 4.04 1npyB1 LYS 4 HB2 -0.03 0.06 0.10 -0.04 1.87 1.96 1npyB1 LYS 4 HB3 -0.02 -0.02 0.14 -0.04 1.79 1.85 1npyB1 LYS 4 HG2 -0.02 -0.13 0.11 -0.04 1.46 1.38 1npyB1 LYS 4 HG3 -0.03 0.07 -0.14 -0.04 1.46 1.33 1npyB1 LYS 4 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1npyB1 LYS 4 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.65 1npyB1 LYS 4 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1npyB1 LYS 4 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.93 1npyB1 ASP 5 H -0.04 -0.04 -0.30 -0.55 8.40 7.47 1npyB1 ASP 5 HA -0.07 0.24 0.69 -0.75 4.63 4.74 1npyB1 ASP 5 HB2 -0.04 -0.02 0.03 -0.04 2.71 2.64 1npyB1 ASP 5 HB3 -0.06 0.04 0.13 -0.04 2.70 2.77 1npyB1 THR 6 H -0.06 0.23 -0.28 -0.55 8.28 7.62 1npyB1 THR 6 HA -0.14 0.19 0.36 -0.75 4.39 4.04 1npyB1 THR 6 HB -0.06 0.08 0.04 -0.04 4.32 4.33 1npyB1 THR 6 HG23 -0.06 -0.00 -0.38 -0.04 1.22 0.74 1npyB1 GLN 7 H -0.49 0.56 0.47 -0.55 8.47 8.47 1npyB1 GLN 7 HA -0.30 0.15 0.73 -0.75 4.36 4.19 1npyB1 GLN 7 HB2 -1.80 -0.08 0.19 -0.04 2.15 0.41 1npyB1 GLN 7 HB3 -0.66 -0.03 0.07 -0.04 2.02 1.36 1npyB1 GLN 7 HG2 -0.54 0.13 0.20 -0.04 2.40 2.14 1npyB1 GLN 7 HG3 -0.84 -0.03 0.10 -0.04 2.39 1.58 1npyB1 GLN 7 HE21 -0.14 -0.04 0.06 -0.04 6.97 6.81 1npyB1 GLN 7 HE22 -0.19 0.03 0.08 -0.04 7.69 7.57 1npyB1 LEU 8 H -0.18 0.23 0.25 -0.55 8.37 8.12 1npyB1 LEU 8 HA -0.06 0.23 1.06 -0.75 4.35 4.82 1npyB1 LEU 8 HB2 -0.04 0.03 0.03 -0.04 1.64 1.62 1npyB1 LEU 8 HB3 -0.10 -0.02 0.16 -0.04 1.64 1.64 1npyB1 LEU 8 HG -0.06 -0.03 -0.33 -0.04 1.64 1.18 1npyB1 LEU 8 HD13 0.09 0.02 -0.06 -0.04 0.93 0.94 1npyB1 LEU 8 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.77 1npyB1 CYS 9 H 0.03 0.72 0.44 -0.55 8.50 9.15 1npyB1 CYS 9 HA -0.26 0.20 0.88 -0.75 4.58 4.65 1npyB1 CYS 9 HB2 0.31 -0.01 0.05 -0.04 2.97 3.28 1npyB1 CYS 9 HB3 -0.21 -0.08 0.09 -0.04 2.97 2.73 1npyB1 MET 10 H -0.42 0.42 0.26 -0.55 8.47 8.18 1npyB1 MET 10 HA -0.74 0.09 0.87 -0.75 4.52 3.99 1npyB1 MET 10 HB2 0.15 0.06 0.20 -0.04 2.15 2.52 1npyB1 MET 10 HB3 -0.04 0.04 -0.30 -0.04 2.03 1.69 1npyB1 MET 10 HG2 -0.22 0.17 -0.01 -0.04 2.63 2.52 1npyB1 MET 10 HG3 -0.15 -0.13 -0.21 -0.04 2.56 2.03 1npyB1 MET 10 HE3 -0.40 -0.00 -0.18 -0.04 2.10 1.48 1npyB1 SER 11 H 0.06 0.37 0.39 -0.55 8.46 8.73 1npyB1 SER 11 HA 0.10 0.20 0.84 -0.75 4.49 4.88 1npyB1 SER 11 HB2 0.21 0.01 -0.02 -0.04 3.95 4.10 1npyB1 SER 11 HB3 0.33 -0.02 -0.01 -0.04 3.93 4.18 1npyB1 LEU 12 H 0.14 0.68 0.24 -0.55 8.37 8.88 1npyB1 LEU 12 HA 0.15 0.31 0.85 -0.75 4.35 4.90 1npyB1 LEU 12 HB2 0.04 0.05 0.08 -0.04 1.64 1.77 1npyB1 LEU 12 HB3 -0.01 -0.07 -0.14 -0.04 1.64 1.38 1npyB1 LEU 12 HG -0.09 0.06 -0.25 -0.04 1.64 1.32 1npyB1 LEU 12 HD13 -0.23 -0.01 -0.19 -0.04 0.93 0.46 1npyB1 LEU 12 HD23 -0.07 0.01 -0.23 -0.04 0.89 0.56 1npyB1 SER 13 H 0.28 0.56 0.26 -0.55 8.46 9.01 1npyB1 SER 13 HA 0.23 0.13 0.63 -0.75 4.49 4.73 1npyB1 SER 13 HB2 0.15 -0.01 -0.26 -0.04 3.95 3.78 1npyB1 SER 13 HB3 0.15 0.06 -0.21 -0.04 3.93 3.89 1npyB1 GLY 14 H -0.12 0.62 0.36 -0.55 8.43 8.75 1npyB1 GLY 14 HA2 0.05 0.07 0.67 -0.51 4.01 4.28 1npyB1 GLY 14 HA3 -0.09 0.01 0.39 -0.51 4.01 3.81 1npyB1 ARG 15 H 0.03 0.03 -0.29 -0.55 8.46 7.68 1npyB1 ARG 15 HA 0.04 0.24 0.77 -0.75 4.34 4.64 1npyB1 ARG 15 HB2 0.00 -0.11 0.00 -0.04 1.90 1.75 1npyB1 ARG 15 HB3 0.02 0.01 0.08 -0.04 1.80 1.87 1npyB1 ARG 15 HG2 0.00 -0.02 -0.26 -0.04 1.67 1.35 1npyB1 ARG 15 HG3 0.00 -0.04 -0.04 -0.04 1.67 1.55 1npyB1 ARG 15 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 1npyB1 ARG 15 HD3 0.02 0.19 0.14 -0.04 3.22 3.53 1npyB1 PRO 16 HA 0.10 -0.10 0.39 -0.51 4.44 4.32 1npyB1 PRO 16 HB2 0.06 0.04 -0.07 -0.04 2.28 2.27 1npyB1 PRO 16 HB3 0.09 -0.01 -0.02 -0.04 2.02 2.04 1npyB1 PRO 16 HG2 0.07 0.04 -0.16 -0.04 2.03 1.94 1npyB1 PRO 16 HG3 0.11 0.16 -0.16 -0.04 2.03 2.10 1npyB1 PRO 16 HD2 0.05 0.13 0.04 -0.04 3.68 3.86 1npyB1 PRO 16 HD3 0.08 0.22 -0.57 -0.04 3.65 3.34 1npyB1 SER 17 H 0.10 0.01 0.19 -0.55 8.46 8.23 1npyB1 SER 17 HA 0.06 0.23 0.72 -0.75 4.49 4.75 1npyB1 SER 17 HB2 0.07 0.13 0.12 -0.04 3.95 4.23 1npyB1 SER 17 HB3 0.13 -0.09 0.09 -0.04 3.93 4.01 1npyB1 ASN 18 H 0.07 0.23 0.14 -0.55 8.53 8.42 1npyB1 ASN 18 HA 0.07 0.19 0.84 -0.75 4.76 5.10 1npyB1 ASN 18 HB2 0.03 0.04 0.10 -0.04 2.88 3.01 1npyB1 ASN 18 HB3 -0.00 0.02 0.11 -0.04 2.79 2.88 1npyB1 ASN 18 HD21 0.02 0.07 -0.01 -0.04 7.03 7.06 1npyB1 ASN 18 HD22 0.04 -0.06 0.09 -0.04 7.74 7.77 1npyB1 PHE 19 H 0.19 0.04 -0.09 -0.55 8.34 7.93 1npyB1 PHE 19 HA -0.01 0.24 0.23 -0.75 4.62 4.33 1npyB1 PHE 19 HB2 -0.03 0.06 0.06 -0.04 3.15 3.20 1npyB1 PHE 19 HB3 -0.01 -0.11 0.07 -0.04 3.06 2.97 1npyB1 PHE 19 HD2 -0.08 0.02 -0.23 -0.04 7.28 6.94 1npyB1 PHE 19 HE2 -0.36 0.07 -0.07 -0.04 7.38 6.98 1npyB1 PHE 19 HZ -0.48 0.01 -0.08 -0.04 7.32 6.74 1npyB1 GLY 20 H 0.24 0.09 -0.12 -0.55 8.43 8.08 1npyB1 GLY 20 HA2 0.01 0.09 0.37 -0.51 4.01 3.96 1npyB1 GLY 20 HA3 0.09 0.06 0.19 -0.51 4.01 3.83 1npyB1 THR 21 H 0.09 0.08 -0.39 -0.55 8.28 7.52 1npyB1 THR 21 HA 0.19 0.04 0.25 -0.75 4.39 4.12 1npyB1 THR 21 HB 0.09 0.07 0.10 -0.04 4.32 4.54 1npyB1 THR 21 HG23 0.14 0.08 -0.02 -0.04 1.22 1.38 1npyB1 THR 22 H -0.04 0.41 -0.23 -0.55 8.28 7.87 1npyB1 THR 22 HA 0.05 0.06 0.25 -0.75 4.39 4.00 1npyB1 THR 22 HB -0.18 0.01 0.17 -0.04 4.32 4.28 1npyB1 THR 22 HG23 -0.28 0.04 -0.15 -0.04 1.22 0.79 1npyB1 PHE 23 H -0.20 0.57 -0.01 -0.55 8.34 8.15 1npyB1 PHE 23 HA -0.24 0.07 0.44 -0.75 4.62 4.13 1npyB1 PHE 23 HB2 -1.09 0.04 0.07 -0.04 3.15 2.13 1npyB1 PHE 23 HB3 -0.51 -0.03 0.14 -0.04 3.06 2.62 1npyB1 PHE 23 HD2 -0.58 0.05 -0.28 -0.04 7.28 6.43 1npyB1 PHE 23 HE2 -0.22 0.04 -0.16 -0.04 7.38 7.00 1npyB1 PHE 23 HZ -0.15 -0.00 -0.06 -0.04 7.32 7.07 1npyB1 HIS 24 H -0.00 0.66 -0.06 -0.55 8.41 8.46 1npyB1 HIS 24 HA -0.28 0.02 0.36 -0.75 4.63 3.97 1npyB1 HIS 24 HB2 -0.49 0.10 0.05 -0.04 3.26 2.88 1npyB1 HIS 24 HB3 -0.33 0.01 -0.10 -0.04 3.20 2.73 1npyB1 HIS 24 HD2 0.44 0.04 -0.07 -0.04 6.97 7.34 1npyB1 HIS 24 HE1 0.10 -0.10 -0.02 -0.04 7.75 7.69 1npyB1 ASN 25 H 0.01 0.51 -0.12 -0.55 8.53 8.39 1npyB1 ASN 25 HA 0.14 0.03 0.46 -0.75 4.76 4.64 1npyB1 ASN 25 HB2 0.14 0.16 0.20 -0.04 2.88 3.34 1npyB1 ASN 25 HB3 0.17 -0.02 0.08 -0.04 2.79 2.98 1npyB1 ASN 25 HD21 0.26 0.33 0.28 -0.04 7.03 7.87 1npyB1 ASN 25 HD22 0.18 0.07 0.10 -0.04 7.74 8.05 1npyB1 TYR 26 H 0.10 0.51 -0.23 -0.55 8.29 8.13 1npyB1 TYR 26 HA -0.09 0.02 0.38 -0.75 4.56 4.11 1npyB1 TYR 26 HB2 0.06 0.09 0.15 -0.04 3.06 3.32 1npyB1 TYR 26 HB3 -0.20 0.09 0.18 -0.04 2.98 3.01 1npyB1 TYR 26 HD2 -0.57 0.02 -0.08 -0.04 7.15 6.48 1npyB1 TYR 26 HE2 -0.37 -0.01 -0.06 -0.04 6.85 6.37 1npyB1 LEU 27 H -0.22 0.45 -0.14 -0.55 8.37 7.90 1npyB1 LEU 27 HA -0.29 -0.02 0.52 -0.75 4.35 3.80 1npyB1 LEU 27 HB2 -0.51 0.11 0.13 -0.04 1.64 1.33 1npyB1 LEU 27 HB3 -0.60 -0.04 -0.02 -0.04 1.64 0.94 1npyB1 LEU 27 HG -0.62 0.10 0.05 -0.04 1.64 1.12 1npyB1 LEU 27 HD13 -1.29 -0.02 -0.08 -0.04 0.93 -0.51 1npyB1 LEU 27 HD23 -0.35 -0.01 -0.13 -0.04 0.89 0.36 1npyB1 TYR 28 H -0.13 0.64 -0.06 -0.55 8.29 8.19 1npyB1 TYR 28 HA 0.10 -0.04 0.40 -0.75 4.56 4.26 1npyB1 TYR 28 HB2 0.12 0.08 0.14 -0.04 3.06 3.35 1npyB1 TYR 28 HB3 0.14 0.15 0.06 -0.04 2.98 3.28 1npyB1 TYR 28 HD2 0.12 -0.01 -0.16 -0.04 7.15 7.07 1npyB1 TYR 28 HE2 -0.08 -0.06 -0.37 -0.04 6.85 6.30 1npyB1 ASP 29 H 0.05 0.54 -0.15 -0.55 8.40 8.29 1npyB1 ASP 29 HA 0.03 0.06 0.46 -0.75 4.63 4.42 1npyB1 ASP 29 HB2 -0.00 0.00 0.14 -0.04 2.71 2.81 1npyB1 ASP 29 HB3 -0.16 0.13 0.23 -0.04 2.70 2.85 1npyB1 LYS 30 H -0.28 0.58 -0.00 -0.55 8.42 8.17 1npyB1 LYS 30 HA -0.19 0.03 0.38 -0.75 4.32 3.78 1npyB1 LYS 30 HB2 -0.31 0.03 0.13 -0.04 1.87 1.68 1npyB1 LYS 30 HB3 -0.22 -0.09 0.04 -0.04 1.79 1.47 1npyB1 LYS 30 HG2 -1.12 0.23 0.06 -0.04 1.46 0.59 1npyB1 LYS 30 HG3 -0.62 -0.11 -0.00 -0.04 1.46 0.68 1npyB1 LYS 30 HD2 -0.25 -0.03 0.04 -0.04 1.69 1.41 1npyB1 LYS 30 HD3 -0.35 0.02 -0.04 -0.04 1.68 1.27 1npyB1 LYS 30 HE2 -0.39 0.01 -0.01 -0.04 2.99 2.56 1npyB1 LYS 30 HE3 -0.48 -0.04 -0.02 -0.04 2.99 2.41 1npyB1 LEU 31 H -0.03 0.53 -0.25 -0.55 8.37 8.08 1npyB1 LEU 31 HA -0.02 0.10 0.76 -0.75 4.35 4.45 1npyB1 LEU 31 HB2 0.11 0.08 0.01 -0.04 1.64 1.80 1npyB1 LEU 31 HB3 0.06 -0.04 0.07 -0.04 1.64 1.68 1npyB1 LEU 31 HG -0.07 0.03 -0.04 -0.04 1.64 1.52 1npyB1 LEU 31 HD13 0.08 -0.04 -0.14 -0.04 0.93 0.79 1npyB1 LEU 31 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.74 1npyB1 GLY 32 H 0.01 0.34 -0.33 -0.55 8.43 7.90 1npyB1 GLY 32 HA2 0.02 0.06 0.31 -0.51 4.01 3.90 1npyB1 GLY 32 HA3 0.02 -0.03 0.34 -0.51 4.01 3.83 1npyB1 LEU 33 H 0.10 0.50 0.05 -0.55 8.37 8.48 1npyB1 LEU 33 HA 0.09 0.14 0.73 -0.75 4.35 4.55 1npyB1 LEU 33 HB2 0.10 -0.08 0.06 -0.04 1.64 1.68 1npyB1 LEU 33 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.50 1npyB1 LEU 33 HG 0.09 -0.01 -0.28 -0.04 1.64 1.40 1npyB1 LEU 33 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.79 1npyB1 LEU 33 HD23 0.03 0.03 -0.13 -0.04 0.89 0.78 1npyB1 ASN 34 H 0.16 0.16 0.09 -0.55 8.53 8.40 1npyB1 ASN 34 HA 0.05 0.18 0.54 -0.75 4.76 4.77 1npyB1 ASN 34 HB2 0.02 0.04 0.08 -0.04 2.88 2.98 1npyB1 ASN 34 HB3 -0.02 0.01 0.22 -0.04 2.79 2.96 1npyB1 ASN 34 HD21 -0.04 -0.19 -0.22 -0.04 7.03 6.55 1npyB1 ASN 34 HD22 -0.04 0.05 -0.11 -0.04 7.74 7.61 1npyB1 PHE 35 H 0.05 0.61 0.16 -0.55 8.34 8.60 1npyB1 PHE 35 HA -0.26 0.25 0.96 -0.75 4.62 4.81 1npyB1 PHE 35 HB2 -1.16 -0.03 -0.16 -0.04 3.15 1.75 1npyB1 PHE 35 HB3 -1.55 -0.02 -0.17 -0.04 3.06 1.28 1npyB1 PHE 35 HD2 -0.26 -0.13 -0.32 -0.04 7.28 6.52 1npyB1 PHE 35 HE2 -0.10 -0.00 -0.11 -0.04 7.38 7.13 1npyB1 PHE 35 HZ -0.12 0.14 -0.00 -0.04 7.32 7.31 1npyB1 ILE 36 H -0.03 0.67 0.37 -0.55 8.25 8.71 1npyB1 ILE 36 HA 0.37 0.13 0.65 -0.75 4.18 4.58 1npyB1 ILE 36 HB 0.16 -0.01 0.05 -0.04 1.89 2.04 1npyB1 ILE 36 HG12 0.01 0.06 -0.15 -0.04 1.49 1.36 1npyB1 ILE 36 HG13 0.06 -0.06 -0.12 -0.04 1.21 1.06 1npyB1 ILE 36 HG23 0.10 0.00 -0.13 -0.04 0.93 0.86 1npyB1 ILE 36 HD13 0.04 -0.00 -0.11 -0.04 0.88 0.76 1npyB1 TYR 37 H 0.41 0.24 0.19 -0.55 8.29 8.58 1npyB1 TYR 37 HA 0.21 0.49 1.04 -0.75 4.56 5.54 1npyB1 TYR 37 HB2 0.37 -0.02 -0.16 -0.04 3.06 3.20 1npyB1 TYR 37 HB3 0.19 0.00 0.06 -0.04 2.98 3.20 1npyB1 TYR 37 HD2 0.10 -0.02 -0.32 -0.04 7.15 6.86 1npyB1 TYR 37 HE2 -0.05 -0.05 -0.27 -0.04 6.85 6.44 1npyB1 LYS 38 H -0.14 0.56 0.39 -0.55 8.42 8.67 1npyB1 LYS 38 HA 0.14 0.05 0.51 -0.75 4.32 4.26 1npyB1 LYS 38 HB2 0.01 0.06 -0.09 -0.04 1.87 1.82 1npyB1 LYS 38 HB3 -0.09 0.01 -0.01 -0.04 1.79 1.66 1npyB1 LYS 38 HG2 -0.34 0.15 0.02 -0.04 1.46 1.25 1npyB1 LYS 38 HG3 -0.09 -0.02 0.15 -0.04 1.46 1.45 1npyB1 LYS 38 HD2 -0.18 -0.02 0.01 -0.04 1.69 1.46 1npyB1 LYS 38 HD3 -0.23 -0.00 -0.04 -0.04 1.68 1.37 1npyB1 LYS 38 HE2 -0.49 -0.04 -0.02 -0.04 2.99 2.41 1npyB1 LYS 38 HE3 -1.85 -0.03 -0.11 -0.04 2.99 0.95 1npyB1 ALA 39 H 0.03 0.16 0.16 -0.55 8.40 8.21 1npyB1 ALA 39 HA 0.16 -0.06 0.79 -0.75 4.34 4.48 1npyB1 ALA 39 HB3 0.12 -0.01 0.09 -0.04 1.41 1.57 1npyB1 PHE 40 H 0.29 0.61 0.39 -0.55 8.34 9.08 1npyB1 PHE 40 HA 0.02 0.15 0.89 -0.75 4.62 4.93 1npyB1 PHE 40 HB2 -0.02 0.05 0.10 -0.04 3.15 3.24 1npyB1 PHE 40 HB3 -0.01 0.05 0.12 -0.04 3.06 3.17 1npyB1 PHE 40 HD2 -0.04 0.00 -0.02 -0.04 7.28 7.18 1npyB1 PHE 40 HE2 -0.06 0.02 -0.06 -0.04 7.38 7.24 1npyB1 PHE 40 HZ -0.04 0.02 -0.08 -0.04 7.32 7.18 1npyB1 THR 41 H 0.17 0.21 0.21 -0.55 8.28 8.33 1npyB1 THR 41 HA 0.19 0.07 0.67 -0.75 4.39 4.57 1npyB1 THR 41 HB 0.12 0.04 -0.02 -0.04 4.32 4.42 1npyB1 THR 41 HG23 0.08 -0.01 -0.07 -0.04 1.22 1.18 1npyB1 THR 42 H 0.20 0.34 0.16 -0.55 8.28 8.43 1npyB1 THR 42 HA 0.04 0.16 0.53 -0.75 4.39 4.36 1npyB1 THR 42 HB -0.09 0.20 -0.26 -0.04 4.32 4.13 1npyB1 THR 42 HG23 -0.47 -0.01 -0.31 -0.04 1.22 0.39 1npyB1 GLN 43 H 0.03 0.21 0.10 -0.55 8.47 8.27 1npyB1 GLN 43 HA 0.14 0.21 0.74 -0.75 4.36 4.69 1npyB1 GLN 43 HB2 0.04 0.02 0.09 -0.04 2.15 2.27 1npyB1 GLN 43 HB3 0.06 0.03 0.19 -0.04 2.02 2.26 1npyB1 GLN 43 HG2 0.09 0.05 0.06 -0.04 2.40 2.56 1npyB1 GLN 43 HG3 0.07 -0.02 -0.19 -0.04 2.39 2.21 1npyB1 GLN 43 HE21 0.03 0.02 0.01 -0.04 6.97 6.99 1npyB1 GLN 43 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 1npyB1 ASP 44 H -0.04 0.09 -0.24 -0.55 8.40 7.66 1npyB1 ASP 44 HA -0.00 0.20 0.82 -0.75 4.63 4.90 1npyB1 ASP 44 HB2 0.02 0.13 -0.22 -0.04 2.71 2.60 1npyB1 ASP 44 HB3 0.00 0.01 0.10 -0.04 2.70 2.77 1npyB1 ILE 45 H -0.06 0.27 -0.03 -0.55 8.25 7.89 1npyB1 ILE 45 HA -0.35 0.05 0.24 -0.75 4.18 3.37 1npyB1 ILE 45 HB -0.15 0.01 -0.02 -0.04 1.89 1.68 1npyB1 ILE 45 HG12 0.07 -0.01 -0.21 -0.04 1.49 1.30 1npyB1 ILE 45 HG13 -0.02 0.08 -0.21 -0.04 1.21 1.01 1npyB1 ILE 45 HG23 0.11 0.03 -0.10 -0.04 0.93 0.92 1npyB1 ILE 45 HD13 -0.48 -0.01 -0.06 -0.04 0.88 0.29 1npyB1 GLU 46 H -0.26 0.09 -0.19 -0.55 8.60 7.70 1npyB1 GLU 46 HA -1.46 0.15 0.39 -0.75 4.29 2.61 1npyB1 GLU 46 HB2 -0.58 0.05 0.07 -0.04 2.09 1.59 1npyB1 GLU 46 HB3 -0.54 -0.09 0.04 -0.04 1.99 1.36 1npyB1 GLU 46 HG2 -1.04 0.01 -0.36 -0.04 2.34 0.92 1npyB1 GLU 46 HG3 -1.27 0.06 -0.03 -0.04 2.34 1.05 1npyB1 HIS 47 H -0.29 0.10 -0.18 -0.55 8.41 7.49 1npyB1 HIS 47 HA -0.20 0.15 0.68 -0.75 4.63 4.51 1npyB1 HIS 47 HB2 -0.12 0.00 0.05 -0.04 3.26 3.15 1npyB1 HIS 47 HB3 -0.11 0.05 0.04 -0.04 3.20 3.13 1npyB1 HIS 47 HD2 -0.11 0.04 -0.02 -0.04 6.97 6.84 1npyB1 HIS 47 HE1 -0.06 0.02 -0.03 -0.04 7.75 7.64 1npyB1 ALA 48 H -0.16 0.41 -0.17 -0.55 8.40 7.93 1npyB1 ALA 48 HA -0.14 0.09 0.53 -0.75 4.34 4.07 1npyB1 ALA 48 HB3 -0.21 0.00 -0.02 -0.04 1.41 1.14 1npyB1 ILE 49 H -0.22 0.55 -0.12 -0.55 8.25 7.91 1npyB1 ILE 49 HA -0.11 0.03 0.34 -0.75 4.18 3.68 1npyB1 ILE 49 HB -0.14 0.08 0.15 -0.04 1.89 1.94 1npyB1 ILE 49 HG12 -0.13 0.11 0.05 -0.04 1.49 1.49 1npyB1 ILE 49 HG13 0.04 0.01 -0.01 -0.04 1.21 1.21 1npyB1 ILE 49 HG23 0.01 0.01 -0.19 -0.04 0.93 0.73 1npyB1 ILE 49 HD13 -0.05 -0.02 -0.14 -0.04 0.88 0.62 1npyB1 LYS 50 H -0.21 0.52 0.00 -0.55 8.42 8.17 1npyB1 LYS 50 HA -0.07 0.08 0.53 -0.75 4.32 4.11 1npyB1 LYS 50 HB2 -0.10 -0.01 0.14 -0.04 1.87 1.85 1npyB1 LYS 50 HB3 -0.04 -0.02 0.07 -0.04 1.79 1.75 1npyB1 LYS 50 HG2 -0.06 0.03 0.06 -0.04 1.46 1.45 1npyB1 LYS 50 HG3 -0.24 0.06 0.13 -0.04 1.46 1.36 1npyB1 LYS 50 HD2 -0.39 -0.06 -0.11 -0.04 1.69 1.09 1npyB1 LYS 50 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.53 1npyB1 LYS 50 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.98 1npyB1 LYS 50 HE3 -0.10 0.01 -0.01 -0.04 2.99 2.85 1npyB1 GLY 51 H -0.10 0.31 -0.65 -0.55 8.43 7.44 1npyB1 GLY 51 HA2 -0.07 0.00 0.49 -0.51 4.01 3.92 1npyB1 GLY 51 HA3 -0.10 0.08 0.27 -0.51 4.01 3.75 1npyB1 VAL 52 H -0.13 0.48 -0.08 -0.55 8.24 7.96 1npyB1 VAL 52 HA -0.15 -0.02 0.40 -0.75 4.13 3.61 1npyB1 VAL 52 HB -0.09 0.17 0.11 -0.04 2.12 2.27 1npyB1 VAL 52 HG13 -0.09 -0.02 -0.28 -0.04 0.97 0.54 1npyB1 VAL 52 HG23 -0.17 0.03 -0.06 -0.04 0.95 0.71 1npyB1 ARG 53 H -0.07 0.42 -0.26 -0.55 8.46 8.00 1npyB1 ARG 53 HA -0.04 0.03 0.39 -0.75 4.34 3.97 1npyB1 ARG 53 HB2 -0.03 -0.01 0.06 -0.04 1.90 1.88 1npyB1 ARG 53 HB3 -0.03 0.07 0.14 -0.04 1.80 1.94 1npyB1 ARG 53 HG2 -0.01 -0.02 -0.26 -0.04 1.67 1.34 1npyB1 ARG 53 HG3 -0.00 -0.04 0.06 -0.04 1.67 1.65 1npyB1 ARG 53 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.13 1npyB1 ARG 53 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 1npyB1 ALA 54 H -0.05 0.54 -0.03 -0.55 8.40 8.31 1npyB1 ALA 54 HA -0.03 0.03 0.36 -0.75 4.34 3.94 1npyB1 ALA 54 HB3 -0.03 -0.02 0.11 -0.04 1.41 1.43 1npyB1 LEU 55 H -0.07 0.53 -0.35 -0.55 8.37 7.93 1npyB1 LEU 55 HA -0.05 0.08 0.55 -0.75 4.35 4.17 1npyB1 LEU 55 HB2 -0.10 0.06 0.02 -0.04 1.64 1.58 1npyB1 LEU 55 HB3 -0.08 -0.05 0.07 -0.04 1.64 1.54 1npyB1 LEU 55 HG -0.07 0.07 0.02 -0.04 1.64 1.61 1npyB1 LEU 55 HD13 -0.10 -0.04 -0.07 -0.04 0.93 0.69 1npyB1 LEU 55 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.74 1npyB1 GLY 56 H -0.06 0.42 -0.38 -0.55 8.43 7.86 1npyB1 GLY 56 HA2 -0.05 -0.01 0.26 -0.51 4.01 3.70 1npyB1 GLY 56 HA3 -0.06 0.03 0.40 -0.51 4.01 3.87 1npyB1 ILE 57 H -0.10 0.29 -0.08 -0.55 8.25 7.82 1npyB1 ILE 57 HA -0.13 0.04 0.61 -0.75 4.18 3.94 1npyB1 ILE 57 HB -0.14 0.01 0.12 -0.04 1.89 1.84 1npyB1 ILE 57 HG12 -0.14 0.04 -0.05 -0.04 1.49 1.30 1npyB1 ILE 57 HG13 -0.21 -0.09 -0.07 -0.04 1.21 0.81 1npyB1 ILE 57 HG23 -0.19 -0.02 -0.17 -0.04 0.93 0.51 1npyB1 ILE 57 HD13 -0.12 0.01 -0.09 -0.04 0.88 0.64 1npyB1 ARG 58 H -0.16 0.46 0.37 -0.55 8.46 8.57 1npyB1 ARG 58 HA -0.08 0.13 0.40 -0.75 4.34 4.03 1npyB1 ARG 58 HB2 -0.16 0.03 0.16 -0.04 1.90 1.89 1npyB1 ARG 58 HB3 -0.14 0.00 0.11 -0.04 1.80 1.74 1npyB1 ARG 58 HG2 0.13 0.05 0.01 -0.04 1.67 1.82 1npyB1 ARG 58 HG3 -0.01 -0.12 -0.22 -0.04 1.67 1.28 1npyB1 ARG 58 HD2 -0.01 0.00 0.23 -0.04 3.22 3.40 1npyB1 ARG 58 HD3 -0.02 -0.02 0.12 -0.04 3.22 3.26 1npyB1 GLY 59 H -0.29 0.27 0.20 -0.55 8.43 8.06 1npyB1 GLY 59 HA2 -0.31 0.35 1.02 -0.51 4.01 4.56 1npyB1 GLY 59 HA3 -1.40 -0.05 0.33 -0.51 4.01 2.38 1npyB1 CYS 60 H -0.05 0.62 0.29 -0.55 8.50 8.82 1npyB1 CYS 60 HA -0.10 0.30 0.65 -0.75 4.58 4.68 1npyB1 CYS 60 HB2 -0.12 0.09 -0.25 -0.04 2.97 2.64 1npyB1 CYS 60 HB3 -0.03 -0.05 -0.01 -0.04 2.97 2.84 1npyB1 ALA 61 H 0.14 0.63 0.41 -0.55 8.40 9.03 1npyB1 ALA 61 HA 0.22 0.21 0.79 -0.75 4.34 4.81 1npyB1 ALA 61 HB3 0.28 -0.03 0.16 -0.04 1.41 1.78 1npyB1 VAL 62 H 0.16 0.59 0.15 -0.55 8.24 8.59 1npyB1 VAL 62 HA 0.17 0.22 0.92 -0.75 4.13 4.69 1npyB1 VAL 62 HB 0.13 -0.01 -0.08 -0.04 2.12 2.13 1npyB1 VAL 62 HG13 0.20 0.00 -0.25 -0.04 0.97 0.88 1npyB1 VAL 62 HG23 0.10 0.03 -0.37 -0.04 0.95 0.67 1npyB1 SER 63 H 0.21 0.69 0.30 -0.55 8.46 9.11 1npyB1 SER 63 HA 0.09 0.19 0.90 -0.75 4.49 4.91 1npyB1 SER 63 HB2 0.11 0.03 0.09 -0.04 3.95 4.14 1npyB1 SER 63 HB3 0.06 -0.09 0.22 -0.04 3.93 4.07 1npyB1 MET 64 H 0.01 0.15 0.20 -0.55 8.47 8.27 1npyB1 MET 64 HA -0.09 -0.13 0.56 -0.75 4.52 4.11 1npyB1 MET 64 HB2 -0.05 0.03 0.16 -0.04 2.15 2.24 1npyB1 MET 64 HB3 -0.09 0.09 0.11 -0.04 2.03 2.09 1npyB1 MET 64 HG2 -0.02 -0.01 0.09 -0.04 2.63 2.65 1npyB1 MET 64 HG3 -0.01 -0.02 0.14 -0.04 2.56 2.64 1npyB1 MET 64 HE3 -0.03 0.01 0.05 -0.04 2.10 2.09 1npyB1 PRO 65 HA -0.17 -0.00 0.40 -0.51 4.44 4.16 1npyB1 PRO 65 HB2 -0.19 0.06 0.25 -0.04 2.28 2.36 1npyB1 PRO 65 HB3 -0.19 0.05 0.15 -0.04 2.02 1.98 1npyB1 PRO 65 HG2 -0.80 0.05 0.00 -0.04 2.03 1.24 1npyB1 PRO 65 HG3 -0.33 0.09 0.11 -0.04 2.03 1.86 1npyB1 PRO 65 HD2 -2.04 0.11 0.13 -0.04 3.68 1.83 1npyB1 PRO 65 HD3 -0.48 0.08 0.43 -0.04 3.65 3.63 1npyB1 PHE 66 H -0.10 0.53 0.27 -0.55 8.34 8.48 1npyB1 PHE 66 HA 0.04 0.17 0.74 -0.75 4.62 4.82 1npyB1 PHE 66 HB2 0.05 0.16 -0.05 -0.04 3.15 3.27 1npyB1 PHE 66 HB3 0.05 -0.03 0.03 -0.04 3.06 3.06 1npyB1 PHE 66 HD2 0.04 0.08 -0.27 -0.04 7.28 7.09 1npyB1 PHE 66 HE2 0.04 -0.00 -0.26 -0.04 7.38 7.11 1npyB1 PHE 66 HZ 0.03 0.28 -0.02 -0.04 7.32 7.57 1npyB1 LYS 67 H 0.07 0.03 -0.10 -0.55 8.42 7.87 1npyB1 LYS 67 HA 0.12 0.26 0.33 -0.75 4.32 4.27 1npyB1 LYS 67 HB2 0.06 -0.05 0.00 -0.04 1.87 1.84 1npyB1 LYS 67 HB3 0.07 -0.01 0.03 -0.04 1.79 1.84 1npyB1 LYS 67 HG2 0.10 0.32 -0.09 -0.04 1.46 1.75 1npyB1 LYS 67 HG3 0.07 -0.21 -0.33 -0.04 1.46 0.95 1npyB1 LYS 67 HD2 0.04 -0.05 -0.05 -0.04 1.69 1.59 1npyB1 LYS 67 HD3 0.07 0.01 -0.12 -0.04 1.68 1.60 1npyB1 LYS 67 HE2 0.08 0.20 0.12 -0.04 2.99 3.35 1npyB1 LYS 67 HE3 0.05 -0.19 0.09 -0.04 2.99 2.90 1npyB1 GLU 68 H 0.07 -0.01 -0.22 -0.55 8.60 7.90 1npyB1 GLU 68 HA 0.04 0.26 0.96 -0.75 4.29 4.79 1npyB1 GLU 68 HB2 0.04 -0.06 0.08 -0.04 2.09 2.11 1npyB1 GLU 68 HB3 0.02 0.08 0.05 -0.04 1.99 2.11 1npyB1 GLU 68 HG2 0.03 0.07 0.05 -0.04 2.34 2.44 1npyB1 GLU 68 HG3 0.04 0.25 0.08 -0.04 2.34 2.66 1npyB1 THR 69 H 0.11 0.02 -0.06 -0.55 8.28 7.80 1npyB1 THR 69 HA 0.06 0.14 0.20 -0.75 4.39 4.03 1npyB1 THR 69 HB 0.17 -0.00 0.08 -0.04 4.32 4.52 1npyB1 THR 69 HG23 0.08 0.00 0.06 -0.04 1.22 1.32 1npyB1 CYS 70 H 0.13 0.33 -0.39 -0.55 8.50 8.03 1npyB1 CYS 70 HA 0.23 0.05 0.52 -0.75 4.58 4.63 1npyB1 CYS 70 HB2 0.09 -0.02 -0.04 -0.04 2.97 2.96 1npyB1 CYS 70 HB3 0.11 -0.01 0.01 -0.04 2.97 3.04 1npyB1 MET 71 H 0.02 0.42 -0.42 -0.55 8.47 7.94 1npyB1 MET 71 HA -0.02 -0.02 0.09 -0.75 4.52 3.81 1npyB1 MET 71 HB2 -0.04 0.18 0.08 -0.04 2.15 2.34 1npyB1 MET 71 HB3 -0.05 -0.02 -0.08 -0.04 2.03 1.84 1npyB1 MET 71 HG2 0.01 -0.09 -0.07 -0.04 2.63 2.43 1npyB1 MET 71 HG3 0.03 -0.02 -0.01 -0.04 2.56 2.52 1npyB1 MET 71 HE3 -0.01 -0.02 -0.17 -0.04 2.10 1.86 1npyB1 PRO 72 HA -0.26 0.11 0.45 -0.51 4.44 4.23 1npyB1 PRO 72 HB2 -1.18 0.01 -0.03 -0.04 2.28 1.05 1npyB1 PRO 72 HB3 -0.39 0.01 0.10 -0.04 2.02 1.70 1npyB1 PRO 72 HG2 -0.32 0.00 0.02 -0.04 2.03 1.68 1npyB1 PRO 72 HG3 -0.21 0.01 0.02 -0.04 2.03 1.81 1npyB1 PRO 72 HD2 -0.26 0.30 -0.33 -0.04 3.68 3.35 1npyB1 PRO 72 HD3 -0.13 0.13 0.02 -0.04 3.65 3.64 1npyB1 PHE 73 H -0.21 0.37 -0.56 -0.55 8.34 7.38 1npyB1 PHE 73 HA -0.06 0.17 0.65 -0.75 4.62 4.63 1npyB1 PHE 73 HB2 -0.07 0.07 0.04 -0.04 3.15 3.16 1npyB1 PHE 73 HB3 -0.08 -0.05 0.11 -0.04 3.06 3.01 1npyB1 PHE 73 HD2 -0.07 0.08 -0.06 -0.04 7.28 7.20 1npyB1 PHE 73 HE2 -0.06 0.01 -0.04 -0.04 7.38 7.25 1npyB1 PHE 73 HZ -0.06 -0.04 -0.02 -0.04 7.32 7.15 1npyB1 LEU 74 H -0.06 0.43 -0.20 -0.55 8.37 7.99 1npyB1 LEU 74 HA -0.05 0.10 0.69 -0.75 4.35 4.34 1npyB1 LEU 74 HB2 -0.05 0.05 -0.08 -0.04 1.64 1.52 1npyB1 LEU 74 HB3 -0.06 0.00 -0.03 -0.04 1.64 1.51 1npyB1 LEU 74 HG 0.02 0.13 -0.19 -0.04 1.64 1.56 1npyB1 LEU 74 HD13 0.02 -0.04 -0.21 -0.04 0.93 0.66 1npyB1 LEU 74 HD23 0.01 0.01 -0.26 -0.04 0.89 0.62 1npyB1 ASP 75 H -0.23 0.44 0.32 -0.55 8.40 8.37 1npyB1 ASP 75 HA -0.20 0.21 0.76 -0.75 4.63 4.64 1npyB1 ASP 75 HB2 -1.07 -0.01 0.11 -0.04 2.71 1.69 1npyB1 ASP 75 HB3 -0.87 0.00 0.08 -0.04 2.70 1.88 1npyB1 GLU 76 H -0.19 0.36 0.20 -0.55 8.60 8.42 1npyB1 GLU 76 HA -0.02 0.14 0.63 -0.75 4.29 4.28 1npyB1 GLU 76 HB2 0.17 0.11 -0.23 -0.04 2.09 2.10 1npyB1 GLU 76 HB3 0.13 -0.10 0.02 -0.04 1.99 2.01 1npyB1 GLU 76 HG2 0.10 -0.03 -0.37 -0.04 2.34 1.99 1npyB1 GLU 76 HG3 0.09 0.06 0.01 -0.04 2.34 2.46 1npyB1 ILE 77 H -0.02 0.25 0.06 -0.55 8.25 7.99 1npyB1 ILE 77 HA -0.04 0.06 0.93 -0.75 4.18 4.37 1npyB1 ILE 77 HB -0.03 0.03 0.12 -0.04 1.89 1.96 1npyB1 ILE 77 HG12 -0.04 0.01 -0.12 -0.04 1.49 1.30 1npyB1 ILE 77 HG13 -0.04 0.04 -0.09 -0.04 1.21 1.08 1npyB1 ILE 77 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.70 1npyB1 ILE 77 HD13 -0.04 0.04 -0.20 -0.04 0.88 0.64 1npyB1 HIS 78 H -0.06 0.59 0.29 -0.55 8.41 8.69 1npyB1 HIS 78 HA -0.09 0.20 0.66 -0.75 4.63 4.64 1npyB1 HIS 78 HB2 -0.71 0.29 0.23 -0.04 3.26 3.04 1npyB1 HIS 78 HB3 -0.18 -0.17 0.12 -0.04 3.20 2.93 1npyB1 HIS 78 HD2 -0.13 -0.04 -0.13 -0.04 6.97 6.62 1npyB1 HIS 78 HE1 0.15 0.03 -0.01 -0.04 7.75 7.88 1npyB1 PRO 79 HA -0.04 0.11 0.34 -0.51 4.44 4.34 1npyB1 PRO 79 HB2 0.07 -0.00 0.02 -0.04 2.28 2.32 1npyB1 PRO 79 HB3 0.01 0.11 0.06 -0.04 2.02 2.16 1npyB1 PRO 79 HG2 -0.00 0.08 0.09 -0.04 2.03 2.16 1npyB1 PRO 79 HG3 -0.06 0.11 0.10 -0.04 2.03 2.13 1npyB1 PRO 79 HD2 0.04 0.08 0.21 -0.04 3.68 3.96 1npyB1 PRO 79 HD3 -0.33 0.20 0.25 -0.04 3.65 3.73 1npyB1 SER 80 H 0.12 0.14 -0.13 -0.55 8.46 8.04 1npyB1 SER 80 HA -0.31 0.17 0.58 -0.75 4.49 4.17 1npyB1 SER 80 HB2 0.30 0.13 0.12 -0.04 3.95 4.45 1npyB1 SER 80 HB3 0.31 0.11 0.09 -0.04 3.93 4.40 1npyB1 ALA 81 H 0.01 0.29 -0.21 -0.55 8.40 7.94 1npyB1 ALA 81 HA 0.00 0.18 0.60 -0.75 4.34 4.36 1npyB1 ALA 81 HB3 0.02 -0.01 -0.26 -0.04 1.41 1.12 1npyB1 GLN 82 H -0.05 0.45 -0.14 -0.55 8.47 8.19 1npyB1 GLN 82 HA -0.03 0.03 0.42 -0.75 4.36 4.03 1npyB1 GLN 82 HB2 -0.05 0.07 0.06 -0.04 2.15 2.18 1npyB1 GLN 82 HB3 -0.03 0.02 0.00 -0.04 2.02 1.97 1npyB1 GLN 82 HG2 -0.03 -0.05 -0.05 -0.04 2.40 2.22 1npyB1 GLN 82 HG3 -0.04 0.11 -0.32 -0.04 2.39 2.11 1npyB1 GLN 82 HE21 -0.04 -0.02 0.00 -0.04 6.97 6.88 1npyB1 GLN 82 HE22 -0.03 -0.06 -0.00 -0.04 7.69 7.56 1npyB1 ALA 83 H -0.18 0.25 -0.51 -0.55 8.40 7.41 1npyB1 ALA 83 HA -0.06 0.08 0.16 -0.75 4.34 3.76 1npyB1 ALA 83 HB3 -0.53 0.03 0.04 -0.04 1.41 0.91 1npyB1 ILE 84 H -0.07 0.13 -0.41 -0.55 8.25 7.35 1npyB1 ILE 84 HA 0.13 0.28 0.80 -0.75 4.18 4.63 1npyB1 ILE 84 HB 0.09 -0.08 0.02 -0.04 1.89 1.88 1npyB1 ILE 84 HG12 -0.03 0.10 -0.00 -0.04 1.49 1.53 1npyB1 ILE 84 HG13 0.03 0.05 -0.18 -0.04 1.21 1.07 1npyB1 ILE 84 HG23 0.07 -0.02 -0.36 -0.04 0.93 0.58 1npyB1 ILE 84 HD13 0.09 -0.06 -0.09 -0.04 0.88 0.78 1npyB1 GLU 85 H -0.00 0.26 -0.26 -0.55 8.60 8.05 1npyB1 GLU 85 HA 0.00 0.05 0.30 -0.75 4.29 3.88 1npyB1 GLU 85 HB2 0.03 0.04 -0.03 -0.04 2.09 2.09 1npyB1 GLU 85 HB3 0.01 -0.06 0.15 -0.04 1.99 2.05 1npyB1 GLU 85 HG2 0.00 0.12 -0.11 -0.04 2.34 2.32 1npyB1 GLU 85 HG3 0.00 -0.04 -0.04 -0.04 2.34 2.22 1npyB1 SER 86 H 0.02 0.39 -0.06 -0.55 8.46 8.27 1npyB1 SER 86 HA 0.04 0.16 0.56 -0.75 4.49 4.49 1npyB1 SER 86 HB2 0.05 0.21 -0.37 -0.04 3.95 3.81 1npyB1 SER 86 HB3 0.06 -0.11 -0.16 -0.04 3.93 3.67 1npyB1 VAL 87 H 0.06 0.64 0.25 -0.55 8.24 8.65 1npyB1 VAL 87 HA 0.08 0.14 0.84 -0.75 4.13 4.43 1npyB1 VAL 87 HB 0.07 0.09 0.14 -0.04 2.12 2.38 1npyB1 VAL 87 HG13 0.10 0.00 -0.10 -0.04 0.97 0.93 1npyB1 VAL 87 HG23 0.03 -0.00 -0.15 -0.04 0.95 0.79 1npyB1 ASN 88 H 0.13 0.36 0.48 -0.55 8.53 8.94 1npyB1 ASN 88 HA 0.12 0.36 0.98 -0.75 4.76 5.47 1npyB1 ASN 88 HB2 0.11 0.14 0.30 -0.04 2.88 3.39 1npyB1 ASN 88 HB3 0.10 -0.04 0.04 -0.04 2.79 2.85 1npyB1 ASN 88 HD21 0.10 -0.05 -0.04 -0.04 7.03 7.00 1npyB1 ASN 88 HD22 0.10 0.10 0.03 -0.04 7.74 7.93 1npyB1 THR 89 H 0.16 0.33 0.28 -0.55 8.28 8.50 1npyB1 THR 89 HA 0.22 0.24 0.91 -0.75 4.39 5.00 1npyB1 THR 89 HB 0.26 -0.16 0.04 -0.04 4.32 4.42 1npyB1 THR 89 HG23 0.20 0.04 -0.18 -0.04 1.22 1.24 1npyB1 ILE 90 H 0.20 0.68 0.29 -0.55 8.25 8.86 1npyB1 ILE 90 HA 0.17 0.34 1.02 -0.75 4.18 4.95 1npyB1 ILE 90 HB 0.05 -0.02 0.09 -0.04 1.89 1.97 1npyB1 ILE 90 HG12 0.09 -0.09 -0.33 -0.04 1.49 1.12 1npyB1 ILE 90 HG13 0.04 0.00 -0.17 -0.04 1.21 1.04 1npyB1 ILE 90 HG23 0.03 0.01 -0.26 -0.04 0.93 0.67 1npyB1 ILE 90 HD13 0.07 0.04 -0.15 -0.04 0.88 0.79 1npyB1 VAL 91 H 0.21 0.67 0.33 -0.55 8.24 8.90 1npyB1 VAL 91 HA 0.13 0.30 1.14 -0.75 4.13 4.95 1npyB1 VAL 91 HB 0.26 -0.09 0.10 -0.04 2.12 2.35 1npyB1 VAL 91 HG13 0.14 0.04 -0.12 -0.04 0.97 0.99 1npyB1 VAL 91 HG23 0.20 -0.03 -0.20 -0.04 0.95 0.88 1npyB1 ASN 92 H 0.03 0.81 0.27 -0.55 8.53 9.10 1npyB1 ASN 92 HA 0.06 0.10 0.59 -0.75 4.76 4.77 1npyB1 ASN 92 HB2 -0.02 -0.08 -0.17 -0.04 2.88 2.57 1npyB1 ASN 92 HB3 -0.03 0.19 0.21 -0.04 2.79 3.12 1npyB1 ASN 92 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.93 1npyB1 ASN 92 HD22 -0.05 0.40 -0.11 -0.04 7.74 7.94 1npyB1 ASP 93 H 0.16 0.67 0.23 -0.55 8.40 8.90 1npyB1 ASP 93 HA 0.07 0.21 0.99 -0.75 4.63 5.14 1npyB1 ASP 93 HB2 0.17 0.03 0.19 -0.04 2.71 3.05 1npyB1 ASP 93 HB3 0.09 -0.01 0.07 -0.04 2.70 2.80 1npyB1 ASN 94 H 0.04 0.26 0.05 -0.55 8.53 8.33 1npyB1 ASN 94 HA 0.03 0.07 0.34 -0.75 4.76 4.45 1npyB1 ASN 94 HB2 0.05 0.14 -0.05 -0.04 2.88 2.98 1npyB1 ASN 94 HB3 0.03 -0.00 0.20 -0.04 2.79 2.98 1npyB1 ASN 94 HD21 0.02 0.02 -0.06 -0.04 7.03 6.97 1npyB1 ASN 94 HD22 0.02 0.04 -0.18 -0.04 7.74 7.58 1npyB1 GLY 95 H 0.05 0.08 -0.45 -0.55 8.43 7.56 1npyB1 GLY 95 HA2 0.03 0.04 0.21 -0.51 4.01 3.78 1npyB1 GLY 95 HA3 0.05 0.16 0.57 -0.51 4.01 4.28 1npyB1 PHE 96 H 0.21 0.54 -0.35 -0.55 8.34 8.19 1npyB1 PHE 96 HA 0.02 0.06 0.56 -0.75 4.62 4.51 1npyB1 PHE 96 HB2 0.03 0.06 0.03 -0.04 3.15 3.22 1npyB1 PHE 96 HB3 0.04 0.05 0.20 -0.04 3.06 3.31 1npyB1 PHE 96 HD2 0.04 -0.01 -0.12 -0.04 7.28 7.14 1npyB1 PHE 96 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.27 1npyB1 PHE 96 HZ 0.03 0.03 -0.12 -0.04 7.32 7.21 1npyB1 LEU 97 H -0.28 0.18 0.19 -0.55 8.37 7.91 1npyB1 LEU 97 HA 0.01 0.29 0.70 -0.75 4.35 4.61 1npyB1 LEU 97 HB2 -0.11 -0.15 0.25 -0.04 1.64 1.59 1npyB1 LEU 97 HB3 -0.03 -0.00 -0.07 -0.04 1.64 1.50 1npyB1 LEU 97 HG -0.05 0.13 -0.03 -0.04 1.64 1.64 1npyB1 LEU 97 HD13 -0.03 0.02 -0.08 -0.04 0.93 0.80 1npyB1 LEU 97 HD23 -0.01 -0.02 -0.36 -0.04 0.89 0.46 1npyB1 ARG 98 H 0.10 0.75 0.42 -0.55 8.46 9.17 1npyB1 ARG 98 HA -0.02 0.16 0.89 -0.75 4.34 4.62 1npyB1 ARG 98 HB2 0.21 0.04 0.19 -0.04 1.90 2.30 1npyB1 ARG 98 HB3 -0.16 -0.05 0.01 -0.04 1.80 1.56 1npyB1 ARG 98 HG2 0.34 -0.02 -0.07 -0.04 1.67 1.88 1npyB1 ARG 98 HG3 0.36 0.10 -0.06 -0.04 1.67 2.03 1npyB1 ARG 98 HD2 0.23 0.04 -0.02 -0.04 3.22 3.42 1npyB1 ARG 98 HD3 0.06 -0.06 -0.03 -0.04 3.22 3.15 1npyB1 ALA 99 H -0.10 0.57 0.43 -0.55 8.40 8.74 1npyB1 ALA 99 HA 0.08 0.34 1.14 -0.75 4.34 5.14 1npyB1 ALA 99 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.46 1npyB1 TYR 100 H 0.26 0.73 0.41 -0.55 8.29 9.14 1npyB1 TYR 100 HA 0.10 0.05 0.79 -0.75 4.56 4.74 1npyB1 TYR 100 HB2 0.07 -0.00 -0.03 -0.04 3.06 3.06 1npyB1 TYR 100 HB3 0.08 -0.07 -0.00 -0.04 2.98 2.94 1npyB1 TYR 100 HD2 0.05 0.00 -0.15 -0.04 7.15 7.01 1npyB1 TYR 100 HE2 -0.13 0.06 -0.11 -0.04 6.85 6.63 1npyB1 ASN 101 H 0.22 0.19 -0.04 -0.55 8.53 8.35 1npyB1 ASN 101 HA 0.16 0.00 0.67 -0.75 4.76 4.83 1npyB1 ASN 101 HB2 0.09 0.30 0.06 -0.04 2.88 3.29 1npyB1 ASN 101 HB3 0.13 0.14 -0.01 -0.04 2.79 3.01 1npyB1 ASN 101 HD21 0.09 -0.05 -0.15 -0.04 7.03 6.88 1npyB1 ASN 101 HD22 0.08 0.50 -0.22 -0.04 7.74 8.05 1npyB1 THR 102 H 0.14 0.24 -0.04 -0.55 8.28 8.08 1npyB1 THR 102 HA 0.13 0.10 0.55 -0.75 4.39 4.42 1npyB1 THR 102 HB 0.06 0.05 0.16 -0.04 4.32 4.55 1npyB1 THR 102 HG23 0.05 0.02 -0.12 -0.04 1.22 1.13 1npyB1 ASP 103 H 0.11 0.07 -0.17 -0.55 8.40 7.86 1npyB1 ASP 103 HA 0.05 0.15 0.60 -0.75 4.63 4.67 1npyB1 ASP 103 HB2 0.09 -0.03 0.05 -0.04 2.71 2.78 1npyB1 ASP 103 HB3 0.06 0.04 -0.04 -0.04 2.70 2.73 1npyB1 TYR 104 H 0.22 0.08 -0.19 -0.55 8.29 7.84 1npyB1 TYR 104 HA 0.02 0.09 0.38 -0.75 4.56 4.30 1npyB1 TYR 104 HB2 0.04 -0.02 0.10 -0.04 3.06 3.14 1npyB1 TYR 104 HB3 0.06 0.14 0.17 -0.04 2.98 3.31 1npyB1 TYR 104 HD2 0.04 -0.03 -0.04 -0.04 7.15 7.08 1npyB1 TYR 104 HE2 0.03 0.03 -0.30 -0.04 6.85 6.57 1npyB1 ILE 105 H 0.19 0.30 -0.08 -0.55 8.25 8.12 1npyB1 ILE 105 HA -0.04 0.09 0.34 -0.75 4.18 3.81 1npyB1 ILE 105 HB 0.10 -0.05 0.12 -0.04 1.89 2.01 1npyB1 ILE 105 HG12 0.23 0.05 0.01 -0.04 1.49 1.73 1npyB1 ILE 105 HG13 0.32 0.08 0.07 -0.04 1.21 1.64 1npyB1 ILE 105 HG23 0.05 0.02 -0.11 -0.04 0.93 0.85 1npyB1 ILE 105 HD13 0.20 -0.03 -0.12 -0.04 0.88 0.89 1npyB1 ALA 106 H 0.03 0.48 -0.34 -0.55 8.40 8.01 1npyB1 ALA 106 HA -0.00 0.03 0.26 -0.75 4.34 3.87 1npyB1 ALA 106 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1npyB1 ILE 107 H -0.06 0.43 -0.30 -0.55 8.25 7.77 1npyB1 ILE 107 HA 0.05 -0.01 0.30 -0.75 4.18 3.76 1npyB1 ILE 107 HB -0.15 0.14 0.06 -0.04 1.89 1.89 1npyB1 ILE 107 HG12 0.08 -0.05 -0.10 -0.04 1.49 1.38 1npyB1 ILE 107 HG13 0.03 0.02 -0.05 -0.04 1.21 1.18 1npyB1 ILE 107 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.66 1npyB1 ILE 107 HD13 -0.02 -0.03 -0.27 -0.04 0.88 0.52 1npyB1 VAL 108 H -0.29 0.56 -0.07 -0.55 8.24 7.89 1npyB1 VAL 108 HA -0.24 0.07 0.36 -0.75 4.13 3.57 1npyB1 VAL 108 HB -0.23 0.07 0.15 -0.04 2.12 2.08 1npyB1 VAL 108 HG13 -0.06 -0.00 -0.14 -0.04 0.97 0.72 1npyB1 VAL 108 HG23 -0.60 0.04 0.02 -0.04 0.95 0.37 1npyB1 LYS 109 H -0.08 0.54 -0.25 -0.55 8.42 8.08 1npyB1 LYS 109 HA -0.02 0.06 0.42 -0.75 4.32 4.02 1npyB1 LYS 109 HB2 -0.01 0.04 0.04 -0.04 1.87 1.90 1npyB1 LYS 109 HB3 -0.01 -0.05 -0.00 -0.04 1.79 1.69 1npyB1 LYS 109 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1npyB1 LYS 109 HG3 -0.01 0.19 -0.06 -0.04 1.46 1.54 1npyB1 LYS 109 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 1npyB1 LYS 109 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 1npyB1 LYS 109 HE2 0.03 0.03 -0.05 -0.04 2.99 2.96 1npyB1 LYS 109 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.88 1npyB1 LEU 110 H -0.04 0.55 -0.12 -0.55 8.37 8.21 1npyB1 LEU 110 HA 0.05 0.01 0.63 -0.75 4.35 4.29 1npyB1 LEU 110 HB2 -0.08 0.08 0.08 -0.04 1.64 1.68 1npyB1 LEU 110 HB3 -0.19 -0.06 -0.04 -0.04 1.64 1.31 1npyB1 LEU 110 HG -0.00 0.11 0.01 -0.04 1.64 1.72 1npyB1 LEU 110 HD13 -0.01 -0.03 -0.21 -0.04 0.93 0.64 1npyB1 LEU 110 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 1npyB1 ILE 111 H -0.10 0.63 -0.17 -0.55 8.25 8.05 1npyB1 ILE 111 HA -0.05 -0.03 0.38 -0.75 4.18 3.73 1npyB1 ILE 111 HB -0.16 0.18 0.12 -0.04 1.89 1.99 1npyB1 ILE 111 HG12 -0.60 -0.07 -0.10 -0.04 1.49 0.69 1npyB1 ILE 111 HG13 -0.35 0.04 -0.06 -0.04 1.21 0.79 1npyB1 ILE 111 HG23 0.05 -0.00 -0.15 -0.04 0.93 0.79 1npyB1 ILE 111 HD13 -1.16 -0.01 -0.26 -0.04 0.88 -0.60 1npyB1 GLU 112 H -0.02 0.39 -0.25 -0.55 8.60 8.18 1npyB1 GLU 112 HA 0.05 0.07 0.40 -0.75 4.29 4.06 1npyB1 GLU 112 HB2 0.02 0.02 0.09 -0.04 2.09 2.17 1npyB1 GLU 112 HB3 0.00 0.07 0.20 -0.04 1.99 2.21 1npyB1 GLU 112 HG2 0.01 0.01 -0.24 -0.04 2.34 2.08 1npyB1 GLU 112 HG3 0.03 -0.01 0.01 -0.04 2.34 2.32 1npyB1 LYS 113 H 0.00 0.55 -0.07 -0.55 8.42 8.35 1npyB1 LYS 113 HA -0.05 0.01 0.28 -0.75 4.32 3.81 1npyB1 LYS 113 HB2 -0.05 0.03 0.14 -0.04 1.87 1.95 1npyB1 LYS 113 HB3 -0.03 -0.02 0.20 -0.04 1.79 1.90 1npyB1 LYS 113 HG2 -0.50 0.03 -0.19 -0.04 1.46 0.75 1npyB1 LYS 113 HG3 -0.16 -0.02 0.04 -0.04 1.46 1.28 1npyB1 LYS 113 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.55 1npyB1 LYS 113 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.53 1npyB1 LYS 113 HE2 -0.09 -0.04 -0.01 -0.04 2.99 2.81 1npyB1 LYS 113 HE3 -0.11 -0.05 -0.01 -0.04 2.99 2.78 1npyB1 TYR 114 H 0.09 0.56 -0.17 -0.55 8.29 8.21 1npyB1 TYR 114 HA -0.26 0.08 0.53 -0.75 4.56 4.16 1npyB1 TYR 114 HB2 -0.19 0.16 0.05 -0.04 3.06 3.05 1npyB1 TYR 114 HB3 -0.24 -0.05 0.05 -0.04 2.98 2.71 1npyB1 TYR 114 HD2 -0.18 0.09 0.03 -0.04 7.15 7.04 1npyB1 TYR 114 HE2 -0.12 -0.04 0.03 -0.04 6.85 6.67 1npyB1 HIS 115 H 0.04 0.38 -0.77 -0.55 8.41 7.51 1npyB1 HIS 115 HA 0.05 0.09 0.31 -0.75 4.63 4.33 1npyB1 HIS 115 HB2 0.03 -0.09 0.16 -0.04 3.26 3.32 1npyB1 HIS 115 HB3 0.01 0.03 0.06 -0.04 3.20 3.25 1npyB1 HIS 115 HD2 -0.05 0.14 -0.11 -0.04 6.97 6.90 1npyB1 HIS 115 HE1 0.02 -0.07 -0.00 -0.04 7.75 7.65 1npyB1 LEU 116 H 0.11 0.43 -0.15 -0.55 8.37 8.21 1npyB1 LEU 116 HA 0.14 0.03 0.47 -0.75 4.35 4.24 1npyB1 LEU 116 HB2 0.32 -0.00 -0.01 -0.04 1.64 1.91 1npyB1 LEU 116 HB3 0.42 -0.03 -0.08 -0.04 1.64 1.90 1npyB1 LEU 116 HG 0.07 0.08 -0.10 -0.04 1.64 1.65 1npyB1 LEU 116 HD13 0.14 -0.04 -0.13 -0.04 0.93 0.86 1npyB1 LEU 116 HD23 0.03 0.02 -0.15 -0.04 0.89 0.76 1npyB1 ASN 117 H 0.16 0.09 0.14 -0.55 8.53 8.38 1npyB1 ASN 117 HA 0.01 0.15 0.59 -0.75 4.76 4.75 1npyB1 ASN 117 HB2 0.06 0.13 0.11 -0.04 2.88 3.14 1npyB1 ASN 117 HB3 0.04 -0.07 0.16 -0.04 2.79 2.88 1npyB1 ASN 117 HD21 -0.01 0.00 -0.00 -0.04 7.03 6.98 1npyB1 ASN 117 HD22 0.02 0.07 0.02 -0.04 7.74 7.81 1npyB1 LYS 118 H -0.24 0.22 0.15 -0.55 8.42 8.00 1npyB1 LYS 118 HA -2.39 0.09 0.19 -0.75 4.32 1.46 1npyB1 LYS 118 HB2 -0.43 0.11 -0.16 -0.04 1.87 1.35 1npyB1 LYS 118 HB3 -0.36 0.11 0.06 -0.04 1.79 1.57 1npyB1 LYS 118 HG2 -0.15 -0.13 0.05 -0.04 1.46 1.18 1npyB1 LYS 118 HG3 -0.16 -0.00 -0.24 -0.04 1.46 1.02 1npyB1 LYS 118 HD2 -0.06 0.06 0.03 -0.04 1.69 1.69 1npyB1 LYS 118 HD3 -0.05 -0.07 -0.00 -0.04 1.68 1.52 1npyB1 LYS 118 HE2 -0.04 -0.04 0.00 -0.04 2.99 2.87 1npyB1 LYS 118 HE3 -0.03 0.14 0.07 -0.04 2.99 3.13 1npyB1 ASN 119 H -0.17 -0.01 -0.42 -0.55 8.53 7.39 1npyB1 ASN 119 HA -0.08 0.16 0.79 -0.75 4.76 4.88 1npyB1 ASN 119 HB2 -0.04 -0.03 -0.01 -0.04 2.88 2.76 1npyB1 ASN 119 HB3 -0.03 -0.00 0.12 -0.04 2.79 2.84 1npyB1 ASN 119 HD21 -0.05 0.03 -0.02 -0.04 7.03 6.96 1npyB1 ASN 119 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.63 1npyB1 ALA 120 H -0.06 0.48 -0.20 -0.55 8.40 8.08 1npyB1 ALA 120 HA 0.02 0.04 0.61 -0.75 4.34 4.25 1npyB1 ALA 120 HB3 0.11 -0.01 0.06 -0.04 1.41 1.53 1npyB1 LYS 121 H 0.02 0.04 0.23 -0.55 8.42 8.16 1npyB1 LYS 121 HA 0.02 0.33 0.73 -0.75 4.32 4.65 1npyB1 LYS 121 HB2 -0.00 -0.19 0.26 -0.04 1.87 1.89 1npyB1 LYS 121 HB3 -0.01 0.09 0.09 -0.04 1.79 1.92 1npyB1 LYS 121 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 1npyB1 LYS 121 HG3 0.01 0.01 0.05 -0.04 1.46 1.48 1npyB1 LYS 121 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.54 1npyB1 LYS 121 HD3 -0.01 0.10 0.03 -0.04 1.68 1.76 1npyB1 LYS 121 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1npyB1 LYS 121 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1npyB1 VAL 122 H -0.06 0.76 0.44 -0.55 8.24 8.83 1npyB1 VAL 122 HA -0.13 0.24 1.02 -0.75 4.13 4.51 1npyB1 VAL 122 HB -0.35 -0.03 0.15 -0.04 2.12 1.84 1npyB1 VAL 122 HG13 -0.70 -0.03 -0.22 -0.04 0.97 -0.02 1npyB1 VAL 122 HG23 -0.27 0.05 -0.16 -0.04 0.95 0.53 1npyB1 ILE 123 H -0.10 0.63 0.36 -0.55 8.25 8.60 1npyB1 ILE 123 HA -0.05 0.29 0.93 -0.75 4.18 4.59 1npyB1 ILE 123 HB 0.07 -0.05 0.05 -0.04 1.89 1.93 1npyB1 ILE 123 HG12 -0.00 0.06 -0.05 -0.04 1.49 1.46 1npyB1 ILE 123 HG13 0.01 -0.04 -0.48 -0.04 1.21 0.66 1npyB1 ILE 123 HG23 0.15 -0.02 -0.26 -0.04 0.93 0.75 1npyB1 ILE 123 HD13 0.12 -0.00 -0.21 -0.04 0.88 0.75 1npyB1 VAL 124 H -0.02 0.75 0.32 -0.55 8.24 8.74 1npyB1 VAL 124 HA 0.08 0.20 0.98 -0.75 4.13 4.63 1npyB1 VAL 124 HB -0.02 0.02 0.12 -0.04 2.12 2.19 1npyB1 VAL 124 HG13 -0.01 -0.02 -0.24 -0.04 0.97 0.67 1npyB1 VAL 124 HG23 -0.15 0.00 -0.19 -0.04 0.95 0.58 1npyB1 HIS 125 H 0.23 0.70 0.37 -0.55 8.41 9.17 1npyB1 HIS 125 HA -0.13 0.32 1.01 -0.75 4.63 5.08 1npyB1 HIS 125 HB2 -0.63 0.06 0.10 -0.04 3.26 2.75 1npyB1 HIS 125 HB3 -0.39 -0.16 0.31 -0.04 3.20 2.92 1npyB1 HIS 125 HD2 -0.58 0.15 0.05 -0.04 6.97 6.55 1npyB1 HIS 125 HE1 -0.31 0.01 0.01 -0.04 7.75 7.41 1npyB1 GLY 126 H 0.03 0.70 0.29 -0.55 8.43 8.90 1npyB1 GLY 126 HA2 -0.11 -0.14 0.40 -0.51 4.01 3.65 1npyB1 GLY 126 HA3 -0.12 0.07 0.69 -0.51 4.01 4.14 1npyB1 SER 127 H -0.03 -0.01 0.18 -0.55 8.46 8.04 1npyB1 SER 127 HA 0.04 0.32 0.79 -0.75 4.49 4.89 1npyB1 SER 127 HB2 0.05 0.09 -0.15 -0.04 3.95 3.90 1npyB1 SER 127 HB3 0.05 0.03 -0.17 -0.04 3.93 3.79 1npyB1 GLY 128 H -0.03 -0.01 0.09 -0.55 8.43 7.94 1npyB1 GLY 128 HA2 0.01 0.28 0.80 -0.51 4.01 4.59 1npyB1 GLY 128 HA3 -0.01 0.01 0.31 -0.51 4.01 3.81 1npyB1 GLY 129 H -0.00 0.16 0.15 -0.55 8.43 8.19 1npyB1 GLY 129 HA2 -0.01 0.06 0.39 -0.51 4.01 3.94 1npyB1 GLY 129 HA3 -0.02 0.09 0.38 -0.51 4.01 3.94 1npyB1 MET 130 H -0.02 0.23 0.23 -0.55 8.47 8.36 1npyB1 MET 130 HA 0.01 0.08 0.43 -0.75 4.52 4.29 1npyB1 MET 130 HB2 -0.04 0.07 0.08 -0.04 2.15 2.21 1npyB1 MET 130 HB3 -0.03 -0.01 0.08 -0.04 2.03 2.03 1npyB1 MET 130 HG2 -0.01 -0.08 -0.03 -0.04 2.63 2.48 1npyB1 MET 130 HG3 -0.02 0.08 0.02 -0.04 2.56 2.59 1npyB1 MET 130 HE3 -0.00 0.03 -0.04 -0.04 2.10 2.04 1npyB1 ALA 131 H -0.01 0.49 -0.60 -0.55 8.40 7.74 1npyB1 ALA 131 HA -0.02 0.03 0.12 -0.75 4.34 3.72 1npyB1 ALA 131 HB3 0.01 0.03 -0.32 -0.04 1.41 1.10 1npyB1 LYS 132 H 0.04 0.15 -0.33 -0.55 8.42 7.73 1npyB1 LYS 132 HA 0.04 0.12 0.26 -0.75 4.32 3.98 1npyB1 LYS 132 HB2 0.09 -0.02 0.03 -0.04 1.87 1.94 1npyB1 LYS 132 HB3 0.08 -0.02 -0.02 -0.04 1.79 1.79 1npyB1 LYS 132 HG2 0.19 0.04 -0.05 -0.04 1.46 1.60 1npyB1 LYS 132 HG3 0.24 0.01 0.01 -0.04 1.46 1.69 1npyB1 LYS 132 HD2 0.16 -0.07 -0.02 -0.04 1.69 1.73 1npyB1 LYS 132 HD3 0.12 0.02 -0.01 -0.04 1.68 1.77 1npyB1 LYS 132 HE2 0.18 -0.00 0.00 -0.04 2.99 3.13 1npyB1 LYS 132 HE3 0.14 -0.01 -0.04 -0.04 2.99 3.04 1npyB1 ALA 133 H 0.05 0.06 -0.27 -0.55 8.40 7.69 1npyB1 ALA 133 HA 0.16 0.08 0.33 -0.75 4.34 4.15 1npyB1 ALA 133 HB3 0.08 0.00 -0.08 -0.04 1.41 1.37 1npyB1 VAL 134 H -0.00 0.53 -0.22 -0.55 8.24 8.00 1npyB1 VAL 134 HA -0.02 0.00 0.38 -0.75 4.13 3.74 1npyB1 VAL 134 HB -0.02 0.10 0.02 -0.04 2.12 2.18 1npyB1 VAL 134 HG13 0.08 -0.00 -0.26 -0.04 0.97 0.74 1npyB1 VAL 134 HG23 -0.14 -0.01 -0.11 -0.04 0.95 0.65 1npyB1 VAL 135 H -0.02 0.66 -0.09 -0.55 8.24 8.25 1npyB1 VAL 135 HA 0.07 0.02 0.25 -0.75 4.13 3.71 1npyB1 VAL 135 HB -0.18 0.05 0.07 -0.04 2.12 2.02 1npyB1 VAL 135 HG13 0.07 0.02 -0.20 -0.04 0.97 0.83 1npyB1 VAL 135 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 1npyB1 ALA 136 H -0.25 0.58 -0.13 -0.55 8.40 8.05 1npyB1 ALA 136 HA -0.35 0.09 0.48 -0.75 4.34 3.81 1npyB1 ALA 136 HB3 -0.03 0.00 0.01 -0.04 1.41 1.35 1npyB1 ALA 137 H 0.03 0.50 -0.26 -0.55 8.40 8.13 1npyB1 ALA 137 HA -0.11 0.01 0.46 -0.75 4.34 3.94 1npyB1 ALA 137 HB3 -0.33 -0.00 0.02 -0.04 1.41 1.05 1npyB1 PHE 138 H 0.05 0.56 -0.15 -0.55 8.34 8.25 1npyB1 PHE 138 HA -0.23 0.03 0.47 -0.75 4.62 4.14 1npyB1 PHE 138 HB2 -0.11 0.11 0.07 -0.04 3.15 3.17 1npyB1 PHE 138 HB3 -0.21 0.02 -0.08 -0.04 3.06 2.75 1npyB1 PHE 138 HD2 -1.20 0.13 -0.11 -0.04 7.28 6.07 1npyB1 PHE 138 HE2 -0.34 -0.05 -0.16 -0.04 7.38 6.79 1npyB1 PHE 138 HZ 0.04 -0.05 -0.17 -0.04 7.32 7.10 1npyB1 LYS 139 H 0.20 0.41 -0.25 -0.55 8.42 8.22 1npyB1 LYS 139 HA 0.34 0.19 0.31 -0.75 4.32 4.40 1npyB1 LYS 139 HB2 0.16 0.05 0.12 -0.04 1.87 2.16 1npyB1 LYS 139 HB3 0.12 -0.00 0.20 -0.04 1.79 2.07 1npyB1 LYS 139 HG2 0.12 -0.01 0.04 -0.04 1.46 1.57 1npyB1 LYS 139 HG3 0.11 -0.08 -0.14 -0.04 1.46 1.31 1npyB1 LYS 139 HD2 0.08 0.03 0.10 -0.04 1.69 1.85 1npyB1 LYS 139 HD3 -0.49 0.20 0.09 -0.04 1.68 1.44 1npyB1 LYS 139 HE2 0.03 -0.11 -0.01 -0.04 2.99 2.86 1npyB1 LYS 139 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 1npyB1 ASN 140 H 0.16 0.58 -0.11 -0.55 8.53 8.61 1npyB1 ASN 140 HA 0.14 0.09 0.49 -0.75 4.76 4.73 1npyB1 ASN 140 HB2 0.24 0.03 0.10 -0.04 2.88 3.21 1npyB1 ASN 140 HB3 0.18 -0.08 0.11 -0.04 2.79 2.96 1npyB1 ASN 140 HD21 0.12 -0.01 0.00 -0.04 7.03 7.10 1npyB1 ASN 140 HD22 0.30 -0.09 -0.04 -0.04 7.74 7.87 1npyB1 SER 141 H 0.17 0.31 -0.54 -0.55 8.46 7.85 1npyB1 SER 141 HA 0.13 0.08 0.78 -0.75 4.49 4.73 1npyB1 SER 141 HB2 0.28 0.05 0.06 -0.04 3.95 4.30 1npyB1 SER 141 HB3 0.27 -0.07 0.10 -0.04 3.93 4.19 1npyB1 GLY 142 H 0.24 0.41 -0.39 -0.55 8.43 8.15 1npyB1 GLY 142 HA2 0.14 0.06 0.20 -0.51 4.01 3.90 1npyB1 GLY 142 HA3 0.10 0.00 0.32 -0.51 4.01 3.92 1npyB1 PHE 143 H 0.58 0.42 -0.00 -0.55 8.34 8.79 1npyB1 PHE 143 HA 0.13 0.29 0.59 -0.75 4.62 4.88 1npyB1 PHE 143 HB2 0.30 0.04 -0.04 -0.04 3.15 3.41 1npyB1 PHE 143 HB3 0.14 -0.07 -0.15 -0.04 3.06 2.94 1npyB1 PHE 143 HD2 0.13 0.09 -0.17 -0.04 7.28 7.30 1npyB1 PHE 143 HE2 0.14 -0.00 -0.20 -0.04 7.38 7.27 1npyB1 PHE 143 HZ 0.20 -0.06 -0.53 -0.04 7.32 6.88 1npyB1 GLU 144 H 0.14 0.21 0.26 -0.55 8.60 8.67 1npyB1 GLU 144 HA 0.34 0.28 0.94 -0.75 4.29 5.09 1npyB1 GLU 144 HB2 0.10 -0.03 0.11 -0.04 2.09 2.22 1npyB1 GLU 144 HB3 0.13 -0.02 0.15 -0.04 1.99 2.21 1npyB1 GLU 144 HG2 0.11 0.13 -0.24 -0.04 2.34 2.30 1npyB1 GLU 144 HG3 0.07 -0.06 0.00 -0.04 2.34 2.31 1npyB1 LYS 145 H 0.17 0.17 -0.07 -0.55 8.42 8.14 1npyB1 LYS 145 HA 0.08 0.16 0.67 -0.75 4.32 4.48 1npyB1 LYS 145 HB2 0.06 0.18 0.06 -0.04 1.87 2.13 1npyB1 LYS 145 HB3 0.03 -0.08 0.08 -0.04 1.79 1.79 1npyB1 LYS 145 HG2 0.05 0.03 -0.09 -0.04 1.46 1.41 1npyB1 LYS 145 HG3 0.06 -0.03 -0.06 -0.04 1.46 1.39 1npyB1 LYS 145 HD2 0.02 0.08 -0.08 -0.04 1.69 1.67 1npyB1 LYS 145 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 1npyB1 LYS 145 HE2 0.01 -0.05 0.01 -0.04 2.99 2.92 1npyB1 LYS 145 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1npyB1 LEU 146 H -0.07 0.41 0.06 -0.55 8.37 8.23 1npyB1 LEU 146 HA -0.24 0.26 0.92 -0.75 4.35 4.54 1npyB1 LEU 146 HB2 -0.53 0.02 -0.25 -0.04 1.64 0.83 1npyB1 LEU 146 HB3 -1.92 0.05 -0.06 -0.04 1.64 -0.33 1npyB1 LEU 146 HG -0.41 0.01 -0.11 -0.04 1.64 1.09 1npyB1 LEU 146 HD13 -0.47 -0.00 -0.15 -0.04 0.93 0.26 1npyB1 LEU 146 HD23 -0.42 -0.03 -0.40 -0.04 0.89 -0.01 1npyB1 LYS 147 H -0.14 0.59 0.36 -0.55 8.42 8.68 1npyB1 LYS 147 HA -0.03 0.30 0.98 -0.75 4.32 4.82 1npyB1 LYS 147 HB2 -0.04 -0.08 0.01 -0.04 1.87 1.72 1npyB1 LYS 147 HB3 -0.03 -0.01 -0.07 -0.04 1.79 1.63 1npyB1 LYS 147 HG2 -0.00 0.04 -0.09 -0.04 1.46 1.36 1npyB1 LYS 147 HG3 -0.03 -0.02 -0.28 -0.04 1.46 1.08 1npyB1 LYS 147 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.54 1npyB1 LYS 147 HD3 -0.03 -0.03 -0.11 -0.04 1.68 1.47 1npyB1 LYS 147 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.89 1npyB1 LYS 147 HE3 0.00 0.02 -0.08 -0.04 2.99 2.89 1npyB1 ILE 148 H 0.04 0.69 0.35 -0.55 8.25 8.79 1npyB1 ILE 148 HA 0.04 0.22 0.99 -0.75 4.18 4.68 1npyB1 ILE 148 HB 0.20 0.01 0.14 -0.04 1.89 2.19 1npyB1 ILE 148 HG12 0.05 -0.00 -0.10 -0.04 1.49 1.40 1npyB1 ILE 148 HG13 0.04 0.00 -0.29 -0.04 1.21 0.92 1npyB1 ILE 148 HG23 0.14 -0.01 -0.18 -0.04 0.93 0.83 1npyB1 ILE 148 HD13 0.15 -0.00 -0.21 -0.04 0.88 0.78 1npyB1 TYR 149 H 0.10 0.83 0.35 -0.55 8.29 9.01 1npyB1 TYR 149 HA -0.26 0.32 0.71 -0.75 4.56 4.57 1npyB1 TYR 149 HB2 -0.21 0.04 -0.13 -0.04 3.06 2.72 1npyB1 TYR 149 HB3 -0.21 0.03 0.06 -0.04 2.98 2.83 1npyB1 TYR 149 HD2 -0.61 0.08 -0.18 -0.04 7.15 6.40 1npyB1 TYR 149 HE2 -0.69 0.12 -0.16 -0.04 6.85 6.08 1npyB1 ALA 150 H -0.03 0.53 0.19 -0.55 8.40 8.54 1npyB1 ALA 150 HA -0.14 0.03 0.70 -0.75 4.34 4.17 1npyB1 ALA 150 HB3 0.11 -0.00 -0.22 -0.04 1.41 1.26 1npyB1 ARG 151 H -0.07 0.03 0.14 -0.55 8.46 8.01 1npyB1 ARG 151 HA -0.00 0.28 0.67 -0.75 4.34 4.54 1npyB1 ARG 151 HB2 -0.03 0.03 0.02 -0.04 1.90 1.88 1npyB1 ARG 151 HB3 -0.05 0.09 0.09 -0.04 1.80 1.90 1npyB1 ARG 151 HG2 -0.09 -0.02 0.10 -0.04 1.67 1.62 1npyB1 ARG 151 HG3 -0.06 -0.12 0.13 -0.04 1.67 1.58 1npyB1 ARG 151 HD2 -0.06 0.07 0.02 -0.04 3.22 3.22 1npyB1 ARG 151 HD3 -0.08 -0.04 0.03 -0.04 3.22 3.09 1npyB1 ASN 152 H -0.01 -0.03 0.00 -0.55 8.53 7.94 1npyB1 ASN 152 HA -0.01 0.15 0.65 -0.75 4.76 4.80 1npyB1 ASN 152 HB2 -0.02 0.03 0.12 -0.04 2.88 2.98 1npyB1 ASN 152 HB3 -0.01 -0.05 0.14 -0.04 2.79 2.84 1npyB1 ASN 152 HD21 -0.02 0.09 0.02 -0.04 7.03 7.07 1npyB1 ASN 152 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 1npyB1 VAL 153 H -0.02 0.30 0.23 -0.55 8.24 8.20 1npyB1 VAL 153 HA -0.25 0.14 0.15 -0.75 4.13 3.41 1npyB1 VAL 153 HB 0.02 0.12 0.13 -0.04 2.12 2.34 1npyB1 VAL 153 HG13 -0.05 0.00 0.02 -0.04 0.97 0.90 1npyB1 VAL 153 HG23 -0.11 0.02 -0.04 -0.04 0.95 0.78 1npyB1 LYS 154 H -0.07 0.08 -0.06 -0.55 8.42 7.81 1npyB1 LYS 154 HA -0.09 0.16 0.36 -0.75 4.32 3.98 1npyB1 LYS 154 HB2 -0.05 -0.08 0.08 -0.04 1.87 1.79 1npyB1 LYS 154 HB3 -0.05 0.09 -0.02 -0.04 1.79 1.77 1npyB1 LYS 154 HG2 -0.05 -0.08 0.06 -0.04 1.46 1.36 1npyB1 LYS 154 HG3 -0.04 0.05 0.03 -0.04 1.46 1.47 1npyB1 LYS 154 HD2 -0.04 0.05 0.01 -0.04 1.69 1.67 1npyB1 LYS 154 HD3 -0.05 0.00 -0.00 -0.04 1.68 1.59 1npyB1 LYS 154 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.92 1npyB1 LYS 154 HE3 -0.03 0.05 -0.00 -0.04 2.99 2.97 1npyB1 THR 155 H -0.03 0.01 -0.22 -0.55 8.28 7.49 1npyB1 THR 155 HA 0.09 0.14 0.50 -0.75 4.39 4.37 1npyB1 THR 155 HB 0.02 -0.07 0.04 -0.04 4.32 4.27 1npyB1 THR 155 HG23 0.09 0.02 -0.02 -0.04 1.22 1.28 1npyB1 GLY 156 H -0.06 0.52 -0.20 -0.55 8.43 8.14 1npyB1 GLY 156 HA2 0.09 0.03 0.39 -0.51 4.01 4.01 1npyB1 GLY 156 HA3 0.04 0.08 0.20 -0.51 4.01 3.82 1npyB1 GLN 157 H -0.34 0.61 -0.13 -0.55 8.47 8.07 1npyB1 GLN 157 HA -0.07 0.02 0.41 -0.75 4.36 3.97 1npyB1 GLN 157 HB2 -0.17 0.09 0.17 -0.04 2.15 2.20 1npyB1 GLN 157 HB3 -0.06 -0.01 0.01 -0.04 2.02 1.92 1npyB1 GLN 157 HG2 -0.14 -0.01 0.04 -0.04 2.40 2.25 1npyB1 GLN 157 HG3 -0.93 -0.00 0.05 -0.04 2.39 1.47 1npyB1 GLN 157 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 1npyB1 GLN 157 HE22 0.04 0.02 -0.01 -0.04 7.69 7.71 1npyB1 TYR 158 H 0.09 0.32 -0.35 -0.55 8.29 7.81 1npyB1 TYR 158 HA -0.01 0.05 0.44 -0.75 4.56 4.28 1npyB1 TYR 158 HB2 -0.03 -0.01 0.10 -0.04 3.06 3.09 1npyB1 TYR 158 HB3 -0.02 0.04 0.22 -0.04 2.98 3.18 1npyB1 TYR 158 HD2 -0.01 -0.00 0.02 -0.04 7.15 7.12 1npyB1 TYR 158 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77 1npyB1 LEU 159 H 0.05 0.52 -0.03 -0.55 8.37 8.36 1npyB1 LEU 159 HA -0.21 0.02 0.37 -0.75 4.35 3.78 1npyB1 LEU 159 HB2 0.09 0.06 0.12 -0.04 1.64 1.86 1npyB1 LEU 159 HB3 0.12 -0.01 -0.11 -0.04 1.64 1.60 1npyB1 LEU 159 HG 0.12 0.14 0.09 -0.04 1.64 1.95 1npyB1 LEU 159 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.85 1npyB1 LEU 159 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1npyB1 ALA 160 H 0.08 0.46 -0.36 -0.55 8.40 8.04 1npyB1 ALA 160 HA 0.23 0.01 0.27 -0.75 4.34 4.10 1npyB1 ALA 160 HB3 0.18 0.03 -0.22 -0.04 1.41 1.36 1npyB1 ALA 161 H 0.02 0.52 -0.06 -0.55 8.40 8.33 1npyB1 ALA 161 HA 0.01 0.06 0.39 -0.75 4.34 4.04 1npyB1 ALA 161 HB3 0.01 -0.01 0.13 -0.04 1.41 1.50 1npyB1 LEU 162 H -0.21 0.63 -0.15 -0.55 8.37 8.09 1npyB1 LEU 162 HA -0.25 -0.02 0.32 -0.75 4.35 3.64 1npyB1 LEU 162 HB2 -0.67 0.01 0.09 -0.04 1.64 1.03 1npyB1 LEU 162 HB3 -0.45 0.08 0.09 -0.04 1.64 1.32 1npyB1 LEU 162 HG -1.08 0.05 -0.16 -0.04 1.64 0.42 1npyB1 LEU 162 HD13 -0.24 -0.01 0.03 -0.04 0.93 0.66 1npyB1 LEU 162 HD23 -0.36 -0.03 -0.05 -0.04 0.89 0.40 1npyB1 TYR 163 H -0.01 0.36 -0.36 -0.55 8.29 7.72 1npyB1 TYR 163 HA -0.13 0.15 0.80 -0.75 4.56 4.63 1npyB1 TYR 163 HB2 0.02 0.06 0.01 -0.04 3.06 3.10 1npyB1 TYR 163 HB3 -0.21 -0.01 0.07 -0.04 2.98 2.79 1npyB1 TYR 163 HD2 -0.02 0.11 0.00 -0.04 7.15 7.20 1npyB1 TYR 163 HE2 -0.02 -0.03 0.01 -0.04 6.85 6.77 1npyB1 GLY 164 H -0.07 0.32 -0.20 -0.55 8.43 7.94 1npyB1 GLY 164 HA2 -0.04 -0.02 0.34 -0.51 4.01 3.79 1npyB1 GLY 164 HA3 -0.12 0.01 0.39 -0.51 4.01 3.78 1npyB1 TYR 165 H 0.12 0.62 0.08 -0.55 8.29 8.56 1npyB1 TYR 165 HA 0.07 0.20 0.86 -0.75 4.56 4.93 1npyB1 TYR 165 HB2 0.09 -0.06 -0.06 -0.04 3.06 2.99 1npyB1 TYR 165 HB3 0.07 0.03 0.07 -0.04 2.98 3.10 1npyB1 TYR 165 HD2 0.09 -0.00 -0.05 -0.04 7.15 7.14 1npyB1 TYR 165 HE2 0.08 0.02 -0.12 -0.04 6.85 6.78 1npyB1 ALA 166 H 0.17 0.38 0.31 -0.55 8.40 8.72 1npyB1 ALA 166 HA 0.13 0.14 0.85 -0.75 4.34 4.71 1npyB1 ALA 166 HB3 0.07 0.02 0.05 -0.04 1.41 1.51 1npyB1 TYR 167 H 0.20 0.19 0.22 -0.55 8.29 8.35 1npyB1 TYR 167 HA 0.05 0.22 0.99 -0.75 4.56 5.07 1npyB1 TYR 167 HB2 0.06 0.06 -0.09 -0.04 3.06 3.04 1npyB1 TYR 167 HB3 0.05 -0.02 0.12 -0.04 2.98 3.08 1npyB1 TYR 167 HD2 0.04 0.00 -0.17 -0.04 7.15 6.97 1npyB1 TYR 167 HE2 0.02 -0.10 -0.14 -0.04 6.85 6.58 1npyB1 ILE 168 H -0.52 0.77 0.34 -0.55 8.25 8.28 1npyB1 ILE 168 HA -0.29 0.13 0.76 -0.75 4.18 4.02 1npyB1 ILE 168 HB -0.17 0.01 0.10 -0.04 1.89 1.78 1npyB1 ILE 168 HG12 -0.13 0.05 -0.27 -0.04 1.49 1.11 1npyB1 ILE 168 HG13 -0.13 -0.15 -0.15 -0.04 1.21 0.73 1npyB1 ILE 168 HG23 -0.08 0.02 -0.19 -0.04 0.93 0.63 1npyB1 ILE 168 HD13 -0.16 0.05 -0.18 -0.04 0.88 0.56 1npyB1 ASN 169 H -0.17 0.19 0.16 -0.55 8.53 8.17 1npyB1 ASN 169 HA -0.09 0.21 0.92 -0.75 4.76 5.04 1npyB1 ASN 169 HB2 0.07 -0.00 0.17 -0.04 2.88 3.08 1npyB1 ASN 169 HB3 0.14 0.01 0.03 -0.04 2.79 2.93 1npyB1 ASN 169 HD21 0.04 0.03 0.01 -0.04 7.03 7.07 1npyB1 ASN 169 HD22 0.10 0.00 0.01 -0.04 7.74 7.82 1npyB1 SER 170 H -0.12 0.21 0.01 -0.55 8.46 8.01 1npyB1 SER 170 HA -0.09 0.10 0.43 -0.75 4.49 4.17 1npyB1 SER 170 HB2 -0.08 -0.02 0.14 -0.04 3.95 3.95 1npyB1 SER 170 HB3 -0.03 0.11 -0.29 -0.04 3.93 3.68 1npyB1 LEU 171 H -0.45 0.15 0.09 -0.55 8.37 7.61 1npyB1 LEU 171 HA -0.38 0.21 0.54 -0.75 4.35 3.97 1npyB1 LEU 171 HB2 -0.55 -0.03 0.06 -0.04 1.64 1.08 1npyB1 LEU 171 HB3 -0.92 0.06 0.09 -0.04 1.64 0.84 1npyB1 LEU 171 HG -1.65 -0.06 -0.07 -0.04 1.64 -0.19 1npyB1 LEU 171 HD13 -1.07 0.01 -0.01 -0.04 0.93 -0.18 1npyB1 LEU 171 HD23 -0.75 0.03 -0.14 -0.04 0.89 -0.01 1npyB1 GLU 172 H -0.12 -0.03 -0.40 -0.55 8.60 7.50 1npyB1 GLU 172 HA 0.01 0.02 0.19 -0.75 4.29 3.75 1npyB1 GLU 172 HB2 -0.04 -0.02 0.01 -0.04 2.09 2.00 1npyB1 GLU 172 HB3 -0.01 0.05 -0.12 -0.04 1.99 1.87 1npyB1 GLU 172 HG2 -0.04 -0.09 0.01 -0.04 2.34 2.18 1npyB1 GLU 172 HG3 -0.02 0.04 -0.01 -0.04 2.34 2.31 1npyB1 ASN 173 H 0.02 0.02 0.10 -0.55 8.53 8.12 1npyB1 ASN 173 HA 0.10 0.16 0.28 -0.75 4.76 4.55 1npyB1 ASN 173 HB2 0.00 -0.07 0.17 -0.04 2.88 2.94 1npyB1 ASN 173 HB3 -0.02 0.03 0.06 -0.04 2.79 2.82 1npyB1 ASN 173 HD21 -0.07 -0.04 -0.03 -0.04 7.03 6.85 1npyB1 ASN 173 HD22 -0.07 0.02 -0.08 -0.04 7.74 7.57 1npyB1 GLN 174 H 0.18 0.51 -0.09 -0.55 8.47 8.53 1npyB1 GLN 174 HA 0.01 0.10 0.59 -0.75 4.36 4.31 1npyB1 GLN 174 HB2 0.34 -0.08 -0.09 -0.04 2.15 2.27 1npyB1 GLN 174 HB3 0.08 0.06 0.02 -0.04 2.02 2.14 1npyB1 GLN 174 HG2 0.03 0.13 -0.32 -0.04 2.40 2.19 1npyB1 GLN 174 HG3 -0.02 -0.11 -0.06 -0.04 2.39 2.15 1npyB1 GLN 174 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.82 1npyB1 GLN 174 HE22 -0.04 0.05 -0.09 -0.04 7.69 7.56 1npyB1 GLN 175 H -0.06 0.19 0.06 -0.55 8.47 8.12 1npyB1 GLN 175 HA -0.41 0.13 -0.05 -0.75 4.36 3.28 1npyB1 GLN 175 HB2 -0.20 0.00 0.06 -0.04 2.15 1.98 1npyB1 GLN 175 HB3 -0.11 0.01 -0.04 -0.04 2.02 1.83 1npyB1 GLN 175 HG2 -0.20 0.03 0.05 -0.04 2.40 2.23 1npyB1 GLN 175 HG3 -0.15 0.09 0.01 -0.04 2.39 2.30 1npyB1 GLN 175 HE21 -0.29 -0.04 0.02 -0.04 6.97 6.62 1npyB1 GLN 175 HE22 -0.15 0.48 -0.03 -0.04 7.69 7.95 1npyB1 ALA 176 H -0.12 0.43 0.04 -0.55 8.40 8.21 1npyB1 ALA 176 HA -0.02 0.05 0.65 -0.75 4.34 4.27 1npyB1 ALA 176 HB3 0.04 0.03 -0.34 -0.04 1.41 1.10 1npyB1 ASP 177 H -0.01 0.42 0.33 -0.55 8.40 8.60 1npyB1 ASP 177 HA -0.02 0.16 0.89 -0.75 4.63 4.91 1npyB1 ASP 177 HB2 0.03 0.07 0.17 -0.04 2.71 2.94 1npyB1 ASP 177 HB3 0.02 0.00 0.14 -0.04 2.70 2.82 1npyB1 ILE 178 H -0.02 0.57 0.29 -0.55 8.25 8.53 1npyB1 ILE 178 HA -0.00 0.22 1.04 -0.75 4.18 4.68 1npyB1 ILE 178 HB -0.06 0.01 0.06 -0.04 1.89 1.87 1npyB1 ILE 178 HG12 0.08 0.03 -0.09 -0.04 1.49 1.47 1npyB1 ILE 178 HG13 0.07 -0.10 -0.37 -0.04 1.21 0.76 1npyB1 ILE 178 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.69 1npyB1 ILE 178 HD13 0.26 0.00 -0.13 -0.04 0.88 0.97 1npyB1 LEU 179 H -0.03 0.72 0.29 -0.55 8.37 8.80 1npyB1 LEU 179 HA -0.29 0.21 0.97 -0.75 4.35 4.49 1npyB1 LEU 179 HB2 -0.03 -0.03 0.17 -0.04 1.64 1.71 1npyB1 LEU 179 HB3 -1.64 -0.08 -0.06 -0.04 1.64 -0.18 1npyB1 LEU 179 HG -0.13 0.09 -0.21 -0.04 1.64 1.36 1npyB1 LEU 179 HD13 -0.12 0.03 -0.26 -0.04 0.93 0.53 1npyB1 LEU 179 HD23 -0.31 0.02 -0.24 -0.04 0.89 0.32 1npyB1 VAL 180 H 0.08 0.68 0.37 -0.55 8.24 8.83 1npyB1 VAL 180 HA 0.18 0.36 1.13 -0.75 4.13 5.06 1npyB1 VAL 180 HB -0.03 -0.07 0.11 -0.04 2.12 2.09 1npyB1 VAL 180 HG13 -0.34 -0.02 -0.18 -0.04 0.97 0.39 1npyB1 VAL 180 HG23 -0.02 0.03 -0.27 -0.04 0.95 0.65 1npyB1 ASN 181 H 0.26 0.63 0.43 -0.55 8.53 9.31 1npyB1 ASN 181 HA 0.03 0.18 1.12 -0.75 4.76 5.34 1npyB1 ASN 181 HB2 -0.05 0.01 0.07 -0.04 2.88 2.87 1npyB1 ASN 181 HB3 0.20 -0.08 0.31 -0.04 2.79 3.18 1npyB1 ASN 181 HD21 -0.06 0.23 -0.05 -0.04 7.03 7.10 1npyB1 ASN 181 HD22 0.07 -0.12 0.03 -0.04 7.74 7.68 1npyB1 VAL 182 H -0.08 0.72 0.36 -0.55 8.24 8.69 1npyB1 VAL 182 HA -0.07 0.14 0.84 -0.75 4.13 4.29 1npyB1 VAL 182 HB -0.06 -0.13 0.15 -0.04 2.12 2.04 1npyB1 VAL 182 HG13 -0.09 0.01 -0.32 -0.04 0.97 0.53 1npyB1 VAL 182 HG23 -0.05 -0.02 -0.23 -0.04 0.95 0.61 1npyB1 THR 183 H -0.22 0.14 0.20 -0.55 8.28 7.85 1npyB1 THR 183 HA -0.15 0.09 0.89 -0.75 4.39 4.46 1npyB1 THR 183 HB -0.28 -0.08 0.19 -0.04 4.32 4.11 1npyB1 THR 183 HG23 -0.69 0.05 -0.03 -0.04 1.22 0.51 1npyB1 SER 184 H -0.12 0.10 0.13 -0.55 8.46 8.02 1npyB1 SER 184 HA -0.06 0.21 0.59 -0.75 4.49 4.47 1npyB1 SER 184 HB2 -0.06 0.04 0.06 -0.04 3.95 3.95 1npyB1 SER 184 HB3 -0.07 -0.03 0.11 -0.04 3.93 3.90 1npyB1 ILE 185 H -0.16 -0.04 -0.33 -0.55 8.25 7.16 1npyB1 ILE 185 HA -0.07 0.04 0.44 -0.75 4.18 3.83 1npyB1 ILE 185 HB -0.19 -0.06 -0.03 -0.04 1.89 1.56 1npyB1 ILE 185 HG12 -0.12 0.05 -0.03 -0.04 1.49 1.34 1npyB1 ILE 185 HG13 -0.21 -0.18 0.01 -0.04 1.21 0.79 1npyB1 ILE 185 HG23 -0.07 0.05 -0.47 -0.04 0.93 0.40 1npyB1 ILE 185 HD13 -0.30 0.04 -0.03 -0.04 0.88 0.54 1npyB1 GLY 186 H -0.02 0.56 0.16 -0.55 8.43 8.58 1npyB1 GLY 186 HA2 0.02 0.28 0.45 -0.51 4.01 4.25 1npyB1 GLY 186 HA3 0.03 -0.05 0.64 -0.51 4.01 4.12 1npyB1 MET 187 H -0.02 0.35 -0.37 -0.55 8.47 7.88 1npyB1 MET 187 HA -0.01 0.20 0.57 -0.75 4.52 4.53 1npyB1 MET 187 HB2 -0.02 -0.05 0.07 -0.04 2.15 2.11 1npyB1 MET 187 HB3 -0.03 -0.09 0.13 -0.04 2.03 2.00 1npyB1 MET 187 HG2 -0.02 0.25 -0.10 -0.04 2.63 2.72 1npyB1 MET 187 HG3 -0.02 0.05 0.15 -0.04 2.56 2.71 1npyB1 MET 187 HE3 -0.03 -0.01 0.03 -0.04 2.10 2.04 1npyB1 LYS 188 H -0.01 0.51 0.35 -0.55 8.42 8.72 1npyB1 LYS 188 HA -0.00 0.01 0.49 -0.75 4.32 4.06 1npyB1 LYS 188 HB2 -0.00 0.01 -0.12 -0.04 1.87 1.72 1npyB1 LYS 188 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.75 1npyB1 LYS 188 HG2 -0.01 0.02 -0.14 -0.04 1.46 1.29 1npyB1 LYS 188 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 1npyB1 LYS 188 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 1npyB1 LYS 188 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.55 1npyB1 LYS 188 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.89 1npyB1 LYS 188 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1npyB1 GLY 189 H -0.01 0.13 0.19 -0.55 8.43 8.20 1npyB1 GLY 189 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 1npyB1 GLY 189 HA3 -0.01 0.08 0.34 -0.51 4.01 3.91 1npyB1 GLY 190 H -0.01 0.45 -0.59 -0.55 8.43 7.73 1npyB1 GLY 190 HA2 -0.02 0.10 0.52 -0.51 4.01 4.10 1npyB1 GLY 190 HA3 -0.02 -0.00 0.26 -0.51 4.01 3.73 1npyB1 LYS 191 H -0.03 0.11 0.13 -0.55 8.42 8.07 1npyB1 LYS 191 HA -0.02 0.21 0.41 -0.75 4.32 4.16 1npyB1 LYS 191 HB2 -0.03 -0.04 0.01 -0.04 1.87 1.76 1npyB1 LYS 191 HB3 -0.02 0.06 0.13 -0.04 1.79 1.91 1npyB1 LYS 191 HG2 -0.03 -0.06 0.11 -0.04 1.46 1.43 1npyB1 LYS 191 HG3 -0.03 0.02 0.04 -0.04 1.46 1.45 1npyB1 LYS 191 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1npyB1 LYS 191 HD3 -0.02 0.05 -0.12 -0.04 1.68 1.55 1npyB1 LYS 191 HE2 -0.02 0.11 0.00 -0.04 2.99 3.04 1npyB1 LYS 191 HE3 -0.02 -0.07 0.05 -0.04 2.99 2.91 1npyB1 GLU 192 H -0.03 0.08 -0.31 -0.55 8.60 7.79 1npyB1 GLU 192 HA -0.03 0.23 0.73 -0.75 4.29 4.47 1npyB1 GLU 192 HB2 -0.06 -0.05 0.01 -0.04 2.09 1.95 1npyB1 GLU 192 HB3 -0.05 -0.02 0.13 -0.04 1.99 2.01 1npyB1 GLU 192 HG2 -0.04 0.08 -0.06 -0.04 2.34 2.28 1npyB1 GLU 192 HG3 -0.04 0.03 -0.66 -0.04 2.34 1.62 1npyB1 GLU 193 H -0.01 0.32 -0.21 -0.55 8.60 8.15 1npyB1 GLU 193 HA -0.01 0.07 -0.11 -0.75 4.29 3.49 1npyB1 GLU 193 HB2 -0.01 0.08 0.03 -0.04 2.09 2.15 1npyB1 GLU 193 HB3 -0.01 0.00 0.05 -0.04 1.99 2.00 1npyB1 GLU 193 HG2 0.00 0.04 -0.33 -0.04 2.34 2.01 1npyB1 GLU 193 HG3 -0.00 0.07 -0.23 -0.04 2.34 2.14 1npyB1 MET 194 H -0.00 0.07 -0.15 -0.55 8.47 7.84 1npyB1 MET 194 HA 0.02 0.26 0.79 -0.75 4.52 4.83 1npyB1 MET 194 HB2 0.00 -0.02 0.04 -0.04 2.15 2.14 1npyB1 MET 194 HB3 0.01 0.03 0.17 -0.04 2.03 2.19 1npyB1 MET 194 HG2 0.00 -0.08 -0.12 -0.04 2.63 2.39 1npyB1 MET 194 HG3 0.01 0.03 -0.02 -0.04 2.56 2.54 1npyB1 MET 194 HE3 0.02 -0.00 0.01 -0.04 2.10 2.08 1npyB1 ASP 195 H -0.01 0.23 -0.41 -0.55 8.40 7.66 1npyB1 ASP 195 HA -0.00 0.15 0.59 -0.75 4.63 4.61 1npyB1 ASP 195 HB2 -0.03 0.03 -0.01 -0.04 2.71 2.67 1npyB1 ASP 195 HB3 -0.03 0.06 -0.02 -0.04 2.70 2.68 1npyB1 LEU 196 H -0.01 0.15 0.09 -0.55 8.37 8.06 1npyB1 LEU 196 HA 0.07 0.01 0.58 -0.75 4.35 4.25 1npyB1 LEU 196 HB2 -0.01 -0.04 0.03 -0.04 1.64 1.58 1npyB1 LEU 196 HB3 0.04 0.26 -0.12 -0.04 1.64 1.78 1npyB1 LEU 196 HG 0.01 0.03 -0.09 -0.04 1.64 1.54 1npyB1 LEU 196 HD13 -0.11 0.01 0.00 -0.04 0.93 0.80 1npyB1 LEU 196 HD23 0.11 -0.00 -0.24 -0.04 0.89 0.71 1npyB1 ALA 197 H -0.00 0.08 0.09 -0.55 8.40 8.02 1npyB1 ALA 197 HA -0.19 0.05 0.33 -0.75 4.34 3.78 1npyB1 ALA 197 HB3 -0.38 0.01 0.02 -0.04 1.41 1.02 1npyB1 PHE 198 H -0.03 0.09 -0.14 -0.55 8.34 7.71 1npyB1 PHE 198 HA -0.14 0.20 0.53 -0.75 4.62 4.45 1npyB1 PHE 198 HB2 -0.10 -0.04 -0.10 -0.04 3.15 2.87 1npyB1 PHE 198 HB3 -0.03 0.08 -0.09 -0.04 3.06 2.97 1npyB1 PHE 198 HD2 -0.84 -0.07 -0.21 -0.04 7.28 6.13 1npyB1 PHE 198 HE2 -0.21 -0.03 -0.33 -0.04 7.38 6.76 1npyB1 PHE 198 HZ -0.02 0.07 -0.10 -0.04 7.32 7.23 1npyB1 PRO 199 HA 0.01 0.09 0.41 -0.51 4.44 4.45 1npyB1 PRO 199 HB2 0.15 -0.13 -0.05 -0.04 2.28 2.21 1npyB1 PRO 199 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 1npyB1 PRO 199 HG2 -0.11 0.08 0.03 -0.04 2.03 1.98 1npyB1 PRO 199 HG3 -0.08 0.08 0.01 -0.04 2.03 2.01 1npyB1 PRO 199 HD2 -0.16 0.13 0.12 -0.04 3.68 3.73 1npyB1 PRO 199 HD3 -0.19 0.18 0.09 -0.04 3.65 3.70 1npyB1 LYS 200 H -0.07 0.16 0.15 -0.55 8.42 8.12 1npyB1 LYS 200 HA -0.16 0.11 0.28 -0.75 4.32 3.79 1npyB1 LYS 200 HB2 -0.13 -0.03 0.14 -0.04 1.87 1.80 1npyB1 LYS 200 HB3 -0.30 0.10 0.02 -0.04 1.79 1.57 1npyB1 LYS 200 HG2 -1.13 0.04 0.04 -0.04 1.46 0.36 1npyB1 LYS 200 HG3 -0.30 -0.07 0.10 -0.04 1.46 1.15 1npyB1 LYS 200 HD2 -0.19 0.00 0.02 -0.04 1.69 1.48 1npyB1 LYS 200 HD3 -0.55 0.07 0.00 -0.04 1.68 1.16 1npyB1 LYS 200 HE2 -0.29 0.01 -0.00 -0.04 2.99 2.67 1npyB1 LYS 200 HE3 -0.16 -0.05 0.02 -0.04 2.99 2.75 1npyB1 ALA 201 H 0.07 0.04 -0.17 -0.55 8.40 7.79 1npyB1 ALA 201 HA 0.08 0.13 0.27 -0.75 4.34 4.07 1npyB1 ALA 201 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 1npyB1 PHE 202 H 0.32 0.02 -0.35 -0.55 8.34 7.78 1npyB1 PHE 202 HA 0.01 0.13 0.59 -0.75 4.62 4.60 1npyB1 PHE 202 HB2 0.08 -0.04 0.04 -0.04 3.15 3.19 1npyB1 PHE 202 HB3 0.06 0.01 -0.20 -0.04 3.06 2.89 1npyB1 PHE 202 HD2 -0.02 -0.06 -0.09 -0.04 7.28 7.06 1npyB1 PHE 202 HE2 -0.06 -0.03 -0.14 -0.04 7.38 7.10 1npyB1 PHE 202 HZ -0.09 0.04 0.02 -0.04 7.32 7.25 1npyB1 ILE 203 H 0.26 0.42 -0.19 -0.55 8.25 8.20 1npyB1 ILE 203 HA 0.17 0.02 0.36 -0.75 4.18 3.98 1npyB1 ILE 203 HB 0.41 0.06 0.03 -0.04 1.89 2.35 1npyB1 ILE 203 HG12 0.52 -0.04 -0.11 -0.04 1.49 1.82 1npyB1 ILE 203 HG13 0.34 0.01 -0.21 -0.04 1.21 1.31 1npyB1 ILE 203 HG23 0.24 0.01 -0.23 -0.04 0.93 0.91 1npyB1 ILE 203 HD13 0.41 -0.05 -0.14 -0.04 0.88 1.06 1npyB1 ASP 204 H 0.20 0.56 -0.08 -0.55 8.40 8.54 1npyB1 ASP 204 HA 0.06 0.06 0.38 -0.75 4.63 4.38 1npyB1 ASP 204 HB2 0.07 0.08 0.09 -0.04 2.71 2.90 1npyB1 ASP 204 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.69 1npyB1 ASN 205 H -0.01 0.19 -0.55 -0.55 8.53 7.61 1npyB1 ASN 205 HA -0.04 0.12 0.69 -0.75 4.76 4.77 1npyB1 ASN 205 HB2 -0.20 0.02 0.12 -0.04 2.88 2.78 1npyB1 ASN 205 HB3 -0.13 -0.10 0.14 -0.04 2.79 2.67 1npyB1 ASN 205 HD21 -0.09 -0.10 -0.02 -0.04 7.03 6.77 1npyB1 ASN 205 HD22 -0.23 -0.05 -0.00 -0.04 7.74 7.42 1npyB1 ALA 206 H 0.00 0.28 -0.31 -0.55 8.40 7.83 1npyB1 ALA 206 HA -0.03 0.18 0.90 -0.75 4.34 4.64 1npyB1 ALA 206 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.36 1npyB1 SER 207 H -0.01 0.55 0.46 -0.55 8.46 8.91 1npyB1 SER 207 HA -0.01 0.24 0.97 -0.75 4.49 4.94 1npyB1 SER 207 HB2 0.01 -0.03 0.18 -0.04 3.95 4.07 1npyB1 SER 207 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 1npyB1 VAL 208 H -0.01 0.37 0.35 -0.55 8.24 8.40 1npyB1 VAL 208 HA -0.06 0.34 0.99 -0.75 4.13 4.66 1npyB1 VAL 208 HB 0.01 -0.10 0.09 -0.04 2.12 2.09 1npyB1 VAL 208 HG13 -0.08 -0.02 -0.28 -0.04 0.97 0.55 1npyB1 VAL 208 HG23 -0.00 0.00 -0.22 -0.04 0.95 0.68 1npyB1 ALA 209 H -0.12 0.76 0.30 -0.55 8.40 8.78 1npyB1 ALA 209 HA 0.02 0.18 0.94 -0.75 4.34 4.73 1npyB1 ALA 209 HB3 -0.59 -0.01 -0.00 -0.04 1.41 0.76 1npyB1 PHE 210 H 0.29 0.78 0.30 -0.55 8.34 9.16 1npyB1 PHE 210 HA -0.10 0.22 0.92 -0.75 4.62 4.91 1npyB1 PHE 210 HB2 -0.03 0.04 -0.16 -0.04 3.15 2.96 1npyB1 PHE 210 HB3 0.08 -0.02 0.13 -0.04 3.06 3.21 1npyB1 PHE 210 HD2 0.06 0.11 -0.23 -0.04 7.28 7.17 1npyB1 PHE 210 HE2 -0.05 0.01 -0.24 -0.04 7.38 7.06 1npyB1 PHE 210 HZ -0.05 -0.03 -0.15 -0.04 7.32 7.05 1npyB1 ASP 211 H 0.23 0.67 0.33 -0.55 8.40 9.08 1npyB1 ASP 211 HA 0.27 0.08 1.12 -0.75 4.63 5.34 1npyB1 ASP 211 HB2 0.19 -0.02 0.03 -0.04 2.71 2.87 1npyB1 ASP 211 HB3 0.12 0.06 0.26 -0.04 2.70 3.10 1npyB1 VAL 212 H 0.02 0.59 0.28 -0.55 8.24 8.57 1npyB1 VAL 212 HA 0.08 0.09 0.50 -0.75 4.13 4.05 1npyB1 VAL 212 HB -0.02 -0.06 0.12 -0.04 2.12 2.11 1npyB1 VAL 212 HG13 -0.21 0.03 -0.06 -0.04 0.97 0.69 1npyB1 VAL 212 HG23 -0.04 0.05 0.03 -0.04 0.95 0.95 1npyB1 VAL 213 H 0.05 0.05 -0.21 -0.55 8.24 7.58 1npyB1 VAL 213 HA -0.00 0.01 0.49 -0.75 4.13 3.87 1npyB1 VAL 213 HB 0.05 -0.03 0.03 -0.04 2.12 2.13 1npyB1 VAL 213 HG13 0.01 0.02 -0.31 -0.04 0.97 0.64 1npyB1 VAL 213 HG23 -0.00 0.04 -0.03 -0.04 0.95 0.91 1npyB1 ALA 214 H -0.02 0.11 0.16 -0.55 8.40 8.10 1npyB1 ALA 214 HA -0.01 0.06 0.85 -0.75 4.34 4.48 1npyB1 ALA 214 HB3 -0.06 0.03 -0.09 -0.04 1.41 1.24 1npyB1 MET 215 H -0.02 0.12 -0.08 -0.55 8.47 7.95 1npyB1 MET 215 HA -0.01 0.07 0.79 -0.75 4.52 4.61 1npyB1 MET 215 HB2 -0.03 -0.01 -0.14 -0.04 2.15 1.93 1npyB1 MET 215 HB3 -0.02 -0.01 0.16 -0.04 2.03 2.11 1npyB1 MET 215 HG2 -0.02 0.03 -0.00 -0.04 2.63 2.60 1npyB1 MET 215 HG3 -0.01 -0.01 -0.05 -0.04 2.56 2.45 1npyB1 MET 215 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.05 1npyB1 PRO 216 HA -0.00 0.09 0.36 -0.51 4.44 4.38 1npyB1 PRO 216 HB2 0.01 -0.08 -0.12 -0.04 2.28 2.05 1npyB1 PRO 216 HB3 0.00 0.06 0.06 -0.04 2.02 2.10 1npyB1 PRO 216 HG2 0.02 -0.00 -0.44 -0.04 2.03 1.56 1npyB1 PRO 216 HG3 0.01 0.10 -0.02 -0.04 2.03 2.08 1npyB1 PRO 216 HD2 0.01 0.36 0.47 -0.04 3.68 4.48 1npyB1 PRO 216 HD3 0.00 0.01 0.19 -0.04 3.65 3.81 1npyB1 VAL 217 H -0.00 0.15 0.09 -0.55 8.24 7.92 1npyB1 VAL 217 HA 0.00 0.08 0.55 -0.75 4.13 4.01 1npyB1 VAL 217 HB -0.00 -0.01 0.14 -0.04 2.12 2.20 1npyB1 VAL 217 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1npyB1 VAL 217 HG23 -0.01 -0.01 0.11 -0.04 0.95 1.01 1npyB1 GLU 218 H 0.01 0.08 -0.12 -0.55 8.60 8.02 1npyB1 GLU 218 HA 0.01 0.09 0.50 -0.75 4.29 4.13 1npyB1 GLU 218 HB2 0.01 -0.01 0.15 -0.04 2.09 2.20 1npyB1 GLU 218 HB3 0.01 0.06 0.06 -0.04 1.99 2.09 1npyB1 GLU 218 HG2 -0.00 -0.11 -0.01 -0.04 2.34 2.18 1npyB1 GLU 218 HG3 0.00 0.05 0.01 -0.04 2.34 2.36 1npyB1 THR 219 H 0.04 0.41 -0.07 -0.55 8.28 8.11 1npyB1 THR 219 HA 0.05 0.27 0.48 -0.75 4.39 4.43 1npyB1 THR 219 HB 0.11 0.01 0.17 -0.04 4.32 4.57 1npyB1 THR 219 HG23 0.06 0.10 -0.08 -0.04 1.22 1.27 1npyB1 PRO 220 HA 0.09 0.12 0.47 -0.51 4.44 4.61 1npyB1 PRO 220 HB2 0.10 -0.05 -0.17 -0.04 2.28 2.11 1npyB1 PRO 220 HB3 0.07 0.07 -0.07 -0.04 2.02 2.05 1npyB1 PRO 220 HG2 0.04 0.07 -0.23 -0.04 2.03 1.87 1npyB1 PRO 220 HG3 0.05 0.06 0.05 -0.04 2.03 2.15 1npyB1 PRO 220 HD2 0.08 0.05 0.25 -0.04 3.68 4.02 1npyB1 PRO 220 HD3 0.05 0.28 0.30 -0.04 3.65 4.24 1npyB1 PHE 221 H 0.27 0.15 -0.17 -0.55 8.34 8.04 1npyB1 PHE 221 HA 0.14 0.10 0.39 -0.75 4.62 4.50 1npyB1 PHE 221 HB2 0.12 -0.28 0.13 -0.04 3.15 3.09 1npyB1 PHE 221 HB3 0.09 0.01 0.07 -0.04 3.06 3.19 1npyB1 PHE 221 HD2 0.16 0.00 -0.04 -0.04 7.28 7.36 1npyB1 PHE 221 HE2 0.08 0.09 -0.22 -0.04 7.38 7.28 1npyB1 PHE 221 HZ -0.06 0.23 -0.12 -0.04 7.32 7.32 1npyB1 ILE 222 H 0.08 0.06 -0.23 -0.55 8.25 7.61 1npyB1 ILE 222 HA -0.27 0.10 0.38 -0.75 4.18 3.65 1npyB1 ILE 222 HB -0.01 0.00 0.21 -0.04 1.89 2.05 1npyB1 ILE 222 HG12 -0.06 -0.16 0.05 -0.04 1.49 1.28 1npyB1 ILE 222 HG13 -0.02 0.17 0.15 -0.04 1.21 1.46 1npyB1 ILE 222 HG23 -0.06 0.02 -0.12 -0.04 0.93 0.73 1npyB1 ILE 222 HD13 -0.22 -0.01 -0.05 -0.04 0.88 0.56 1npyB1 ARG 223 H 0.05 0.59 -0.23 -0.55 8.46 8.32 1npyB1 ARG 223 HA 0.01 0.02 0.22 -0.75 4.34 3.83 1npyB1 ARG 223 HB2 0.04 0.00 -0.02 -0.04 1.90 1.89 1npyB1 ARG 223 HB3 0.08 0.06 0.07 -0.04 1.80 1.97 1npyB1 ARG 223 HG2 0.08 0.01 -0.27 -0.04 1.67 1.45 1npyB1 ARG 223 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.62 1npyB1 ARG 223 HD2 0.06 -0.00 -0.05 -0.04 3.22 3.18 1npyB1 ARG 223 HD3 0.05 -0.01 -0.05 -0.04 3.22 3.17 1npyB1 TYR 224 H 0.19 0.42 -0.30 -0.55 8.29 8.04 1npyB1 TYR 224 HA 0.03 0.04 0.30 -0.75 4.56 4.18 1npyB1 TYR 224 HB2 0.07 0.02 0.07 -0.04 3.06 3.19 1npyB1 TYR 224 HB3 0.10 0.03 0.06 -0.04 2.98 3.13 1npyB1 TYR 224 HD2 0.07 0.01 -0.10 -0.04 7.15 7.08 1npyB1 TYR 224 HE2 0.05 0.06 -0.02 -0.04 6.85 6.89 1npyB1 ALA 225 H 0.05 0.47 -0.13 -0.55 8.40 8.24 1npyB1 ALA 225 HA -0.07 0.06 0.34 -0.75 4.34 3.91 1npyB1 ALA 225 HB3 -0.15 0.02 -0.01 -0.04 1.41 1.22 1npyB1 GLN 226 H -0.07 0.54 -0.24 -0.55 8.47 8.15 1npyB1 GLN 226 HA -0.07 0.14 0.41 -0.75 4.36 4.09 1npyB1 GLN 226 HB2 -0.04 0.09 0.12 -0.04 2.15 2.28 1npyB1 GLN 226 HB3 -0.04 -0.04 0.03 -0.04 2.02 1.92 1npyB1 GLN 226 HG2 -0.05 0.00 0.00 -0.04 2.40 2.31 1npyB1 GLN 226 HG3 -0.07 0.09 0.01 -0.04 2.39 2.37 1npyB1 GLN 226 HE21 -0.02 -0.07 -0.07 -0.04 6.97 6.76 1npyB1 GLN 226 HE22 -0.03 0.02 -0.05 -0.04 7.69 7.58 1npyB1 ALA 227 H -0.11 0.40 -0.18 -0.55 8.40 7.96 1npyB1 ALA 227 HA -0.08 0.00 0.37 -0.75 4.34 3.88 1npyB1 ALA 227 HB3 -0.14 0.00 0.11 -0.04 1.41 1.33 1npyB1 ARG 228 H -0.25 0.35 -0.42 -0.55 8.46 7.59 1npyB1 ARG 228 HA -0.16 0.11 0.83 -0.75 4.34 4.37 1npyB1 ARG 228 HB2 -0.21 0.05 0.01 -0.04 1.90 1.71 1npyB1 ARG 228 HB3 -0.14 0.00 0.12 -0.04 1.80 1.75 1npyB1 ARG 228 HG2 -1.06 0.18 -0.06 -0.04 1.67 0.69 1npyB1 ARG 228 HG3 -0.46 -0.10 -0.08 -0.04 1.67 0.99 1npyB1 ARG 228 HD2 -0.24 0.14 -0.19 -0.04 3.22 2.89 1npyB1 ARG 228 HD3 -0.36 -0.11 -0.09 -0.04 3.22 2.62 1npyB1 GLY 229 H -0.10 0.31 -0.33 -0.55 8.43 7.77 1npyB1 GLY 229 HA2 -0.05 0.01 0.29 -0.51 4.01 3.76 1npyB1 GLY 229 HA3 -0.05 0.01 0.28 -0.51 4.01 3.74 1npyB1 LYS 230 H -0.08 0.42 -0.11 -0.55 8.42 8.11 1npyB1 LYS 230 HA -0.03 0.16 0.68 -0.75 4.32 4.37 1npyB1 LYS 230 HB2 -0.07 -0.17 -0.22 -0.04 1.87 1.37 1npyB1 LYS 230 HB3 -0.04 0.05 -0.24 -0.04 1.79 1.52 1npyB1 LYS 230 HG2 -0.07 -0.03 -0.13 -0.04 1.46 1.19 1npyB1 LYS 230 HG3 -0.02 -0.03 -0.18 -0.04 1.46 1.19 1npyB1 LYS 230 HD2 -0.02 0.06 -0.03 -0.04 1.69 1.65 1npyB1 LYS 230 HD3 -0.04 -0.01 -0.29 -0.04 1.68 1.30 1npyB1 LYS 230 HE2 -0.03 -0.10 -0.00 -0.04 2.99 2.82 1npyB1 LYS 230 HE3 -0.00 0.13 0.02 -0.04 2.99 3.10 1npyB1 GLN 231 H -0.03 0.47 0.31 -0.55 8.47 8.66 1npyB1 GLN 231 HA -0.03 0.05 0.50 -0.75 4.36 4.12 1npyB1 GLN 231 HB2 0.01 0.05 0.16 -0.04 2.15 2.32 1npyB1 GLN 231 HB3 -0.04 0.01 0.20 -0.04 2.02 2.15 1npyB1 GLN 231 HG2 0.09 0.05 0.01 -0.04 2.40 2.51 1npyB1 GLN 231 HG3 -0.10 -0.05 -0.15 -0.04 2.39 2.05 1npyB1 GLN 231 HE21 0.10 -0.04 0.03 -0.04 6.97 7.02 1npyB1 GLN 231 HE22 0.11 0.05 0.03 -0.04 7.69 7.84 1npyB1 THR 232 H -0.08 0.20 0.24 -0.55 8.28 8.09 1npyB1 THR 232 HA -0.20 0.33 1.09 -0.75 4.39 4.86 1npyB1 THR 232 HB -0.17 -0.07 0.05 -0.04 4.32 4.09 1npyB1 THR 232 HG23 -0.14 0.06 -0.19 -0.04 1.22 0.90 1npyB1 ILE 233 H -0.24 0.63 0.40 -0.55 8.25 8.49 1npyB1 ILE 233 HA -0.46 0.12 0.83 -0.75 4.18 3.91 1npyB1 ILE 233 HB -0.89 -0.09 0.10 -0.04 1.89 0.98 1npyB1 ILE 233 HG12 -2.12 0.08 -0.11 -0.04 1.49 -0.71 1npyB1 ILE 233 HG13 -0.85 -0.03 -0.50 -0.04 1.21 -0.22 1npyB1 ILE 233 HG23 -0.82 0.01 -0.10 -0.04 0.93 -0.03 1npyB1 ILE 233 HD13 -0.81 0.01 -0.18 -0.04 0.88 -0.14 1npyB1 SER 234 H -0.11 0.14 0.17 -0.55 8.46 8.11 1npyB1 SER 234 HA 0.03 0.28 0.94 -0.75 4.49 4.98 1npyB1 SER 234 HB2 -0.01 0.08 0.20 -0.04 3.95 4.18 1npyB1 SER 234 HB3 -0.03 0.09 0.06 -0.04 3.93 4.01 1npyB1 GLY 235 H 0.04 0.45 0.23 -0.55 8.43 8.61 1npyB1 GLY 235 HA2 0.08 -0.01 0.32 -0.51 4.01 3.89 1npyB1 GLY 235 HA3 0.02 0.23 -0.20 -0.51 4.01 3.56 1npyB1 ALA 236 H -0.01 0.14 -0.16 -0.55 8.40 7.82 1npyB1 ALA 236 HA -0.08 0.06 0.48 -0.75 4.34 4.05 1npyB1 ALA 236 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 1npyB1 ALA 237 H -0.01 0.23 -0.26 -0.55 8.40 7.81 1npyB1 ALA 237 HA -0.00 0.06 0.42 -0.75 4.34 4.06 1npyB1 ALA 237 HB3 0.00 0.06 0.09 -0.04 1.41 1.52 1npyB1 VAL 238 H 0.02 0.30 -0.24 -0.55 8.24 7.77 1npyB1 VAL 238 HA 0.03 0.06 0.37 -0.75 4.13 3.83 1npyB1 VAL 238 HB 0.03 0.17 0.13 -0.04 2.12 2.40 1npyB1 VAL 238 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 1npyB1 VAL 238 HG23 0.18 0.03 -0.08 -0.04 0.95 1.04 1npyB1 ILE 239 H -0.06 0.51 -0.10 -0.55 8.25 8.05 1npyB1 ILE 239 HA -0.10 -0.02 0.38 -0.75 4.18 3.69 1npyB1 ILE 239 HB -0.20 0.11 0.17 -0.04 1.89 1.92 1npyB1 ILE 239 HG12 -0.14 -0.07 0.03 -0.04 1.49 1.27 1npyB1 ILE 239 HG13 -0.09 0.09 0.06 -0.04 1.21 1.23 1npyB1 ILE 239 HG23 -0.53 -0.01 -0.14 -0.04 0.93 0.21 1npyB1 ILE 239 HD13 -0.19 -0.02 -0.02 -0.04 0.88 0.61 1npyB1 VAL 240 H -0.09 0.57 -0.15 -0.55 8.24 8.03 1npyB1 VAL 240 HA -0.17 0.04 0.50 -0.75 4.13 3.74 1npyB1 VAL 240 HB -0.01 0.07 0.11 -0.04 2.12 2.25 1npyB1 VAL 240 HG13 0.06 -0.00 -0.14 -0.04 0.97 0.84 1npyB1 VAL 240 HG23 0.00 0.03 0.02 -0.04 0.95 0.95 1npyB1 LEU 241 H -0.02 0.64 -0.07 -0.55 8.37 8.38 1npyB1 LEU 241 HA 0.01 0.02 0.43 -0.75 4.35 4.05 1npyB1 LEU 241 HB2 0.01 0.12 0.16 -0.04 1.64 1.89 1npyB1 LEU 241 HB3 0.01 0.03 0.16 -0.04 1.64 1.80 1npyB1 LEU 241 HG 0.01 -0.07 -0.10 -0.04 1.64 1.45 1npyB1 LEU 241 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 1npyB1 LEU 241 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1npyB1 GLN 242 H -0.01 0.61 -0.19 -0.55 8.47 8.33 1npyB1 GLN 242 HA 0.03 0.06 0.36 -0.75 4.36 4.05 1npyB1 GLN 242 HB2 0.05 -0.24 -0.25 -0.04 2.15 1.67 1npyB1 GLN 242 HB3 0.02 0.09 0.01 -0.04 2.02 2.10 1npyB1 GLN 242 HG2 0.01 -0.09 -0.05 -0.04 2.40 2.22 1npyB1 GLN 242 HG3 -0.03 0.26 0.12 -0.04 2.39 2.70 1npyB1 GLN 242 HE21 0.08 -0.08 -0.08 -0.04 6.97 6.86 1npyB1 GLN 242 HE22 -0.04 0.13 0.03 -0.04 7.69 7.77 1npyB1 ALA 243 H -0.04 0.42 -0.31 -0.55 8.40 7.93 1npyB1 ALA 243 HA 0.11 -0.00 0.52 -0.75 4.34 4.21 1npyB1 ALA 243 HB3 -0.23 0.03 0.06 -0.04 1.41 1.23 1npyB1 VAL 244 H 0.02 0.60 -0.05 -0.55 8.24 8.26 1npyB1 VAL 244 HA 0.14 0.04 0.46 -0.75 4.13 4.00 1npyB1 VAL 244 HB 0.05 0.06 0.14 -0.04 2.12 2.33 1npyB1 VAL 244 HG13 0.03 0.00 -0.13 -0.04 0.97 0.83 1npyB1 VAL 244 HG23 0.12 0.03 -0.01 -0.04 0.95 1.05 1npyB1 GLU 245 H 0.04 0.65 -0.16 -0.55 8.60 8.59 1npyB1 GLU 245 HA 0.02 0.06 0.41 -0.75 4.29 4.02 1npyB1 GLU 245 HB2 0.03 0.09 0.15 -0.04 2.09 2.31 1npyB1 GLU 245 HB3 -0.00 -0.09 -0.01 -0.04 1.99 1.85 1npyB1 GLU 245 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.28 1npyB1 GLU 245 HG3 0.02 0.02 0.00 -0.04 2.34 2.35 1npyB1 GLN 246 H 0.03 0.36 -0.30 -0.55 8.47 8.01 1npyB1 GLN 246 HA -0.31 -0.01 0.38 -0.75 4.36 3.66 1npyB1 GLN 246 HB2 0.15 0.17 0.19 -0.04 2.15 2.61 1npyB1 GLN 246 HB3 -0.21 -0.02 -0.01 -0.04 2.02 1.73 1npyB1 GLN 246 HG2 0.04 -0.08 0.00 -0.04 2.40 2.33 1npyB1 GLN 246 HG3 0.05 0.12 0.09 -0.04 2.39 2.61 1npyB1 GLN 246 HE21 0.19 -0.04 0.07 -0.04 6.97 7.16 1npyB1 GLN 246 HE22 0.17 -0.05 -0.01 -0.04 7.69 7.76 1npyB1 PHE 247 H 0.20 0.54 -0.15 -0.55 8.34 8.37 1npyB1 PHE 247 HA 0.13 -0.02 0.28 -0.75 4.62 4.26 1npyB1 PHE 247 HB2 -0.02 -0.01 0.10 -0.04 3.15 3.18 1npyB1 PHE 247 HB3 -0.00 0.14 0.19 -0.04 3.06 3.35 1npyB1 PHE 247 HD2 -0.02 0.06 -0.15 -0.04 7.28 7.13 1npyB1 PHE 247 HE2 -0.20 0.03 -0.15 -0.04 7.38 7.02 1npyB1 PHE 247 HZ -0.01 0.05 -0.23 -0.04 7.32 7.09 1npyB1 GLU 248 H 0.13 0.55 -0.19 -0.55 8.60 8.55 1npyB1 GLU 248 HA 0.10 0.10 0.47 -0.75 4.29 4.20 1npyB1 GLU 248 HB2 0.04 0.02 0.08 -0.04 2.09 2.20 1npyB1 GLU 248 HB3 0.08 -0.06 -0.07 -0.04 1.99 1.90 1npyB1 GLU 248 HG2 0.17 0.25 0.06 -0.04 2.34 2.77 1npyB1 GLU 248 HG3 0.19 0.14 0.11 -0.04 2.34 2.73 1npyB1 LEU 249 H -0.13 0.49 -0.15 -0.55 8.37 8.03 1npyB1 LEU 249 HA -0.03 0.02 0.42 -0.75 4.35 4.00 1npyB1 LEU 249 HB2 -0.30 0.08 0.15 -0.04 1.64 1.53 1npyB1 LEU 249 HB3 -0.17 -0.04 -0.05 -0.04 1.64 1.34 1npyB1 LEU 249 HG -0.21 0.10 0.01 -0.04 1.64 1.51 1npyB1 LEU 249 HD13 -0.53 -0.06 -0.14 -0.04 0.93 0.16 1npyB1 LEU 249 HD23 -0.44 -0.01 -0.04 -0.04 0.89 0.36 1npyB1 TYR 250 H -0.24 0.52 -0.20 -0.55 8.29 7.82 1npyB1 TYR 250 HA -0.05 0.07 0.37 -0.75 4.56 4.20 1npyB1 TYR 250 HB2 -0.09 0.06 0.04 -0.04 3.06 3.03 1npyB1 TYR 250 HB3 0.11 -0.04 -0.06 -0.04 2.98 2.95 1npyB1 TYR 250 HD2 0.11 0.02 -0.13 -0.04 7.15 7.11 1npyB1 TYR 250 HE2 0.13 -0.03 -0.11 -0.04 6.85 6.80 1npyB1 THR 251 H -0.21 0.45 -0.04 -0.55 8.28 7.93 1npyB1 THR 251 HA -0.21 0.23 0.81 -0.75 4.39 4.46 1npyB1 THR 251 HB -0.46 -0.02 0.03 -0.04 4.32 3.83 1npyB1 THR 251 HG23 -1.21 -0.00 -0.07 -0.04 1.22 -0.10 1npyB1 HIS 252 H -0.09 0.46 -0.13 -0.55 8.41 8.11 1npyB1 HIS 252 HA 0.01 0.10 0.30 -0.75 4.63 4.29 1npyB1 HIS 252 HB2 0.03 0.20 0.09 -0.04 3.26 3.53 1npyB1 HIS 252 HB3 0.02 -0.09 0.22 -0.04 3.20 3.30 1npyB1 HIS 252 HD2 0.05 -0.02 -0.06 -0.04 6.97 6.89 1npyB1 HIS 252 HE1 0.04 -0.06 -0.00 -0.04 7.75 7.69 1npyB1 GLN 253 H 0.04 0.12 -0.27 -0.55 8.47 7.82 1npyB1 GLN 253 HA 0.09 0.17 0.82 -0.75 4.36 4.68 1npyB1 GLN 253 HB2 0.16 -0.06 -0.11 -0.04 2.15 2.10 1npyB1 GLN 253 HB3 0.12 -0.03 -0.11 -0.04 2.02 1.96 1npyB1 GLN 253 HG2 0.03 0.22 -0.38 -0.04 2.40 2.23 1npyB1 GLN 253 HG3 0.02 -0.02 -0.11 -0.04 2.39 2.24 1npyB1 GLN 253 HE21 0.05 -0.06 -0.01 -0.04 6.97 6.91 1npyB1 GLN 253 HE22 0.06 0.08 -0.06 -0.04 7.69 7.72 1npyB1 ARG 254 H 0.07 0.20 0.03 -0.55 8.46 8.21 1npyB1 ARG 254 HA 0.10 0.19 0.83 -0.75 4.34 4.70 1npyB1 ARG 254 HB2 0.03 -0.04 0.09 -0.04 1.90 1.94 1npyB1 ARG 254 HB3 0.03 0.03 -0.01 -0.04 1.80 1.80 1npyB1 ARG 254 HG2 0.08 0.02 -0.44 -0.04 1.67 1.28 1npyB1 ARG 254 HG3 0.05 0.03 -0.09 -0.04 1.67 1.61 1npyB1 ARG 254 HD2 0.04 -0.01 -0.09 -0.04 3.22 3.12 1npyB1 ARG 254 HD3 0.04 0.02 -0.11 -0.04 3.22 3.13 1npyB1 PRO 255 HA -0.06 0.08 0.54 -0.51 4.44 4.49 1npyB1 PRO 255 HB2 -0.20 -0.02 -0.11 -0.04 2.28 1.91 1npyB1 PRO 255 HB3 -0.27 0.06 0.01 -0.04 2.02 1.78 1npyB1 PRO 255 HG2 -0.31 -0.03 -0.01 -0.04 2.03 1.63 1npyB1 PRO 255 HG3 -0.84 0.06 -0.03 -0.04 2.03 1.18 1npyB1 PRO 255 HD2 -0.04 0.05 0.15 -0.04 3.68 3.81 1npyB1 PRO 255 HD3 0.04 0.31 0.00 -0.04 3.65 3.95 1npyB1 SER 256 H -0.05 0.09 0.15 -0.55 8.46 8.11 1npyB1 SER 256 HA -0.02 0.18 0.37 -0.75 4.49 4.27 1npyB1 SER 256 HB2 -0.02 -0.02 0.15 -0.04 3.95 4.01 1npyB1 SER 256 HB3 -0.03 0.17 0.15 -0.04 3.93 4.19 1npyB1 ASP 257 H -0.02 0.21 0.16 -0.55 8.40 8.21 1npyB1 ASP 257 HA -0.02 0.12 0.41 -0.75 4.63 4.39 1npyB1 ASP 257 HB2 -0.01 -0.00 0.14 -0.04 2.71 2.79 1npyB1 ASP 257 HB3 -0.01 0.03 0.03 -0.04 2.70 2.70 1npyB1 GLU 258 H -0.02 0.08 -0.20 -0.55 8.60 7.92 1npyB1 GLU 258 HA -0.01 0.11 0.30 -0.75 4.29 3.93 1npyB1 GLU 258 HB2 -0.01 0.04 0.07 -0.04 2.09 2.15 1npyB1 GLU 258 HB3 -0.02 -0.02 0.08 -0.04 1.99 1.99 1npyB1 GLU 258 HG2 -0.01 0.02 -0.22 -0.04 2.34 2.08 1npyB1 GLU 258 HG3 -0.01 0.00 0.02 -0.04 2.34 2.32 1npyB1 LEU 259 H -0.04 0.05 -0.23 -0.55 8.37 7.61 1npyB1 LEU 259 HA -0.00 0.08 0.42 -0.75 4.35 4.10 1npyB1 LEU 259 HB2 -0.06 -0.03 0.09 -0.04 1.64 1.60 1npyB1 LEU 259 HB3 -0.10 0.05 0.03 -0.04 1.64 1.59 1npyB1 LEU 259 HG -0.10 -0.01 -0.08 -0.04 1.64 1.41 1npyB1 LEU 259 HD13 -0.07 0.01 0.01 -0.04 0.93 0.83 1npyB1 LEU 259 HD23 -0.14 0.02 -0.03 -0.04 0.89 0.70 1npyB1 ILE 260 H -0.06 0.59 -0.24 -0.55 8.25 7.99 1npyB1 ILE 260 HA -0.11 0.02 0.40 -0.75 4.18 3.74 1npyB1 ILE 260 HB -0.00 0.11 0.08 -0.04 1.89 2.04 1npyB1 ILE 260 HG12 -0.07 -0.05 -0.04 -0.04 1.49 1.28 1npyB1 ILE 260 HG13 -0.10 0.07 -0.14 -0.04 1.21 1.00 1npyB1 ILE 260 HG23 0.12 -0.02 -0.15 -0.04 0.93 0.83 1npyB1 ILE 260 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.67 1npyB1 ALA 261 H -0.00 0.49 -0.24 -0.55 8.40 8.10 1npyB1 ALA 261 HA 0.04 -0.03 0.35 -0.75 4.34 3.95 1npyB1 ALA 261 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1npyB1 GLU 262 H -0.01 0.52 -0.11 -0.55 8.60 8.45 1npyB1 GLU 262 HA -0.04 0.01 0.42 -0.75 4.29 3.93 1npyB1 GLU 262 HB2 0.06 0.09 0.13 -0.04 2.09 2.33 1npyB1 GLU 262 HB3 -0.03 -0.02 0.00 -0.04 1.99 1.90 1npyB1 GLU 262 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.28 1npyB1 GLU 262 HG3 0.00 0.15 0.06 -0.04 2.34 2.51 1npyB1 ALA 263 H -0.09 0.61 -0.18 -0.55 8.40 8.19 1npyB1 ALA 263 HA -0.67 0.04 0.43 -0.75 4.34 3.39 1npyB1 ALA 263 HB3 -0.43 0.03 0.11 -0.04 1.41 1.07 1npyB1 ALA 264 H 0.11 0.58 -0.16 -0.55 8.40 8.38 1npyB1 ALA 264 HA 0.33 -0.03 0.34 -0.75 4.34 4.22 1npyB1 ALA 264 HB3 0.19 0.01 0.10 -0.04 1.41 1.68 1npyB1 ALA 265 H 0.03 0.56 -0.11 -0.55 8.40 8.34 1npyB1 ALA 265 HA 0.04 -0.03 0.32 -0.75 4.34 3.92 1npyB1 ALA 265 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1npyB1 PHE 266 H 0.00 0.62 -0.16 -0.55 8.34 8.25 1npyB1 PHE 266 HA -0.12 0.01 0.46 -0.75 4.62 4.21 1npyB1 PHE 266 HB2 -0.47 0.03 0.12 -0.04 3.15 2.79 1npyB1 PHE 266 HB3 -0.51 0.09 0.16 -0.04 3.06 2.76 1npyB1 PHE 266 HD2 -0.19 0.00 -0.04 -0.04 7.28 7.01 1npyB1 PHE 266 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.34 1npyB1 PHE 266 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.28 1npyB1 ALA 267 H -0.02 0.58 -0.15 -0.55 8.40 8.27 1npyB1 ALA 267 HA -0.30 0.08 0.31 -0.75 4.34 3.67 1npyB1 ALA 267 HB3 -0.36 -0.02 0.09 -0.04 1.41 1.08 1npyB1 ARG 268 H 0.09 0.55 -0.12 -0.55 8.46 8.43 1npyB1 ARG 268 HA 0.13 -0.06 0.45 -0.75 4.34 4.11 1npyB1 ARG 268 HB2 0.05 0.15 0.11 -0.04 1.90 2.17 1npyB1 ARG 268 HB3 0.03 -0.06 0.06 -0.04 1.80 1.79 1npyB1 ARG 268 HG2 0.08 -0.11 0.02 -0.04 1.67 1.63 1npyB1 ARG 268 HG3 0.24 0.19 0.08 -0.04 1.67 2.14 1npyB1 ARG 268 HD2 0.04 0.04 -0.04 -0.04 3.22 3.22 1npyB1 ARG 268 HD3 -0.00 -0.05 0.00 -0.04 3.22 3.13 1npyB1 THR 269 H -0.08 0.38 -0.44 -0.55 8.28 7.59 1npyB1 THR 269 HA -0.03 -0.01 0.36 -0.75 4.39 3.96 1npyB1 THR 269 HB -0.05 -0.09 0.10 -0.04 4.32 4.24 1npyB1 THR 269 HG23 -0.03 0.04 0.07 -0.04 1.22 1.26 1npyB1 LYS 270 H -0.13 0.29 -0.50 -0.55 8.42 7.52 1npyB1 LYS 270 HA -0.06 0.05 0.07 -0.75 4.32 3.63 1npyB1 LYS 270 HB2 -0.03 0.07 -0.28 -0.04 1.87 1.59 1npyB1 LYS 270 HB3 -0.05 0.09 0.30 -0.04 1.79 2.09 1npyB1 LYS 270 HG2 -0.02 -0.09 0.03 -0.04 1.46 1.35 1npyB1 LYS 270 HG3 -0.00 -0.06 0.00 -0.04 1.46 1.36 1npyB1 LYS 270 HD2 -0.02 0.03 0.04 -0.04 1.69 1.70 1npyB1 LYS 270 HD3 -0.00 -0.06 0.02 -0.04 1.68 1.59 1npyB1 LYS 270 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 1npyB1 LYS 270 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95