============================================================================= 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 -12.392 15.301 11.939 -99.200 -91.000 PHE 23 1.000 -14.591 19.966 12.259 -99.200 -91.000 HIS 24 0.900 -13.236 20.734 6.823 -99.200 -91.000 TYR 26 0.840 -22.933 20.082 12.697 -99.200 -91.000 TYR 28 0.840 -17.986 23.803 3.978 -99.200 -91.000 PHE 35 1.000 -16.638 27.804 0.889 -99.200 -91.000 TYR 37 0.840 -13.240 18.742 3.258 -99.200 -91.000 PHE 40 1.000 -12.688 14.745 -4.852 -99.200 -91.000 HIS 47 0.900 -0.730 15.200 -14.889 -99.200 -91.000 PHE 66 1.000 -1.154 11.535 -2.447 -99.200 -91.000 PHE 73 1.000 3.924 18.700 -9.151 -99.200 -91.000 HIS 78 0.900 1.654 32.056 3.132 -99.200 -91.000 PHE 96 1.000 0.682 32.896 -5.635 -99.200 -91.000 TYR 100 0.840 -1.576 29.103 4.345 -99.200 -91.000 TYR 104 0.840 4.900 25.685 13.099 -99.200 -91.000 TYR 114 0.840 -4.355 22.894 27.222 -99.200 -91.000 HIS 115 0.900 -2.330 30.780 29.375 -99.200 -91.000 HIS 125 0.900 8.589 7.243 23.750 -99.200 -91.000 PHE 138 1.000 6.440 21.935 23.050 -99.200 -91.000 PHE 143 1.000 8.122 25.739 25.509 -99.200 -91.000 TYR 149 0.840 12.609 7.438 25.332 -99.200 -91.000 TYR 158 0.840 17.058 15.589 9.613 -99.200 -91.000 TYR 163 0.840 13.105 21.476 13.758 -99.200 -91.000 TYR 165 0.840 14.615 21.905 20.807 -99.200 -91.000 TYR 167 0.840 18.523 9.877 19.941 -99.200 -91.000 PHE 198 1.000 7.012 10.629 27.716 -99.200 -91.000 PHE 202 1.000 10.981 10.900 32.491 -99.200 -91.000 PHE 210 1.000 0.552 18.363 22.835 -99.200 -91.000 PHE 221 1.000 1.802 10.810 28.216 -99.200 -91.000 TYR 224 0.840 0.411 7.120 36.761 -99.200 -91.000 PHE 247 1.000 -15.527 26.165 8.190 -99.200 -91.000 TYR 250 0.840 -9.612 24.695 3.134 -99.200 -91.000 HIS 252 0.900 -11.083 34.564 3.257 -99.200 -91.000 PHE 266 1.000 -23.112 15.439 11.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1npyA1 MET 1 HA 0.02 -0.11 0.20 -0.75 4.52 3.88 1npyA1 MET 1 HB2 0.01 -0.01 0.08 -0.04 2.15 2.18 1npyA1 MET 1 HB3 0.01 0.00 -0.01 -0.04 2.03 1.99 1npyA1 MET 1 HG2 0.01 -0.02 0.01 -0.04 2.63 2.59 1npyA1 MET 1 HG3 0.02 -0.01 0.03 -0.04 2.56 2.55 1npyA1 MET 1 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 1npyA1 ILE 2 H 0.02 0.03 0.07 -0.55 8.25 7.82 1npyA1 ILE 2 HA 0.01 0.05 0.36 -0.75 4.18 3.84 1npyA1 ILE 2 HB 0.01 -0.05 0.07 -0.04 1.89 1.88 1npyA1 ILE 2 HG12 0.03 0.04 -0.03 -0.04 1.49 1.48 1npyA1 ILE 2 HG13 0.03 -0.00 0.05 -0.04 1.21 1.24 1npyA1 ILE 2 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.79 1npyA1 ILE 2 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 1npyA1 ASN 3 H -0.02 0.15 0.22 -0.55 8.53 8.34 1npyA1 ASN 3 HA -0.01 0.20 0.56 -0.75 4.76 4.76 1npyA1 ASN 3 HB2 -0.01 -0.13 0.21 -0.04 2.88 2.90 1npyA1 ASN 3 HB3 -0.01 0.16 0.03 -0.04 2.79 2.93 1npyA1 ASN 3 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.98 1npyA1 ASN 3 HD22 -0.00 0.09 -0.05 -0.04 7.74 7.74 1npyA1 LYS 4 H -0.02 0.16 0.14 -0.55 8.42 8.15 1npyA1 LYS 4 HA -0.03 0.13 0.41 -0.75 4.32 4.07 1npyA1 LYS 4 HB2 -0.02 0.06 0.11 -0.04 1.87 1.97 1npyA1 LYS 4 HB3 -0.02 -0.02 0.14 -0.04 1.79 1.85 1npyA1 LYS 4 HG2 -0.02 -0.11 0.06 -0.04 1.46 1.36 1npyA1 LYS 4 HG3 -0.02 0.07 -0.21 -0.04 1.46 1.26 1npyA1 LYS 4 HD2 -0.02 0.02 0.00 -0.04 1.69 1.66 1npyA1 LYS 4 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.64 1npyA1 LYS 4 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1npyA1 LYS 4 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1npyA1 ASP 5 H -0.03 -0.04 -0.37 -0.55 8.40 7.41 1npyA1 ASP 5 HA -0.06 0.22 0.68 -0.75 4.63 4.71 1npyA1 ASP 5 HB2 -0.03 -0.04 0.01 -0.04 2.71 2.61 1npyA1 ASP 5 HB3 -0.05 0.04 0.12 -0.04 2.70 2.77 1npyA1 THR 6 H -0.06 0.24 -0.28 -0.55 8.28 7.63 1npyA1 THR 6 HA -0.13 0.19 0.39 -0.75 4.39 4.08 1npyA1 THR 6 HB -0.07 0.08 0.05 -0.04 4.32 4.34 1npyA1 THR 6 HG23 -0.07 -0.00 -0.37 -0.04 1.22 0.73 1npyA1 GLN 7 H -0.47 0.56 0.46 -0.55 8.47 8.47 1npyA1 GLN 7 HA -0.30 0.17 0.83 -0.75 4.36 4.30 1npyA1 GLN 7 HB2 -1.81 -0.04 0.20 -0.04 2.15 0.46 1npyA1 GLN 7 HB3 -0.69 -0.04 0.09 -0.04 2.02 1.34 1npyA1 GLN 7 HG2 -0.34 -0.00 0.09 -0.04 2.40 2.11 1npyA1 GLN 7 HG3 -0.34 0.14 -0.04 -0.04 2.39 2.11 1npyA1 GLN 7 HE21 -0.11 -0.13 0.10 -0.04 6.97 6.79 1npyA1 GLN 7 HE22 -0.30 0.18 0.26 -0.04 7.69 7.79 1npyA1 LEU 8 H -0.19 0.23 0.23 -0.55 8.37 8.09 1npyA1 LEU 8 HA -0.07 0.22 0.98 -0.75 4.35 4.73 1npyA1 LEU 8 HB2 -0.05 0.03 0.02 -0.04 1.64 1.60 1npyA1 LEU 8 HB3 -0.10 -0.02 0.16 -0.04 1.64 1.64 1npyA1 LEU 8 HG -0.06 -0.03 -0.33 -0.04 1.64 1.17 1npyA1 LEU 8 HD13 0.08 0.03 -0.05 -0.04 0.93 0.94 1npyA1 LEU 8 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.78 1npyA1 CYS 9 H 0.02 0.76 0.47 -0.55 8.50 9.21 1npyA1 CYS 9 HA -0.25 0.17 0.95 -0.75 4.58 4.70 1npyA1 CYS 9 HB2 0.33 -0.00 0.05 -0.04 2.97 3.31 1npyA1 CYS 9 HB3 -0.19 -0.08 0.08 -0.04 2.97 2.74 1npyA1 MET 10 H -0.40 0.42 0.24 -0.55 8.47 8.18 1npyA1 MET 10 HA -0.74 0.08 0.83 -0.75 4.52 3.94 1npyA1 MET 10 HB2 0.11 0.07 0.20 -0.04 2.15 2.49 1npyA1 MET 10 HB3 -0.07 0.05 -0.33 -0.04 2.03 1.63 1npyA1 MET 10 HG2 -0.21 0.17 -0.02 -0.04 2.63 2.53 1npyA1 MET 10 HG3 -0.14 -0.12 -0.20 -0.04 2.56 2.06 1npyA1 MET 10 HE3 -0.35 -0.01 -0.17 -0.04 2.10 1.53 1npyA1 SER 11 H 0.04 0.41 0.40 -0.55 8.46 8.77 1npyA1 SER 11 HA 0.09 0.24 0.77 -0.75 4.49 4.84 1npyA1 SER 11 HB2 0.21 0.00 0.01 -0.04 3.95 4.13 1npyA1 SER 11 HB3 0.32 -0.02 -0.04 -0.04 3.93 4.14 1npyA1 LEU 12 H 0.14 0.60 0.21 -0.55 8.37 8.77 1npyA1 LEU 12 HA 0.16 0.32 0.78 -0.75 4.35 4.85 1npyA1 LEU 12 HB2 0.06 0.03 0.08 -0.04 1.64 1.76 1npyA1 LEU 12 HB3 -0.02 -0.06 -0.13 -0.04 1.64 1.39 1npyA1 LEU 12 HG -0.05 0.03 -0.37 -0.04 1.64 1.22 1npyA1 LEU 12 HD13 -0.18 -0.00 -0.19 -0.04 0.93 0.51 1npyA1 LEU 12 HD23 -0.07 -0.00 -0.23 -0.04 0.89 0.54 1npyA1 SER 13 H 0.26 0.58 0.27 -0.55 8.46 9.03 1npyA1 SER 13 HA 0.22 0.16 0.65 -0.75 4.49 4.76 1npyA1 SER 13 HB2 0.10 -0.08 -0.51 -0.04 3.95 3.42 1npyA1 SER 13 HB3 0.08 0.01 0.00 -0.04 3.93 3.98 1npyA1 GLY 14 H -0.11 0.61 0.35 -0.55 8.43 8.73 1npyA1 GLY 14 HA2 0.06 0.09 0.53 -0.51 4.01 4.18 1npyA1 GLY 14 HA3 -0.10 0.01 0.39 -0.51 4.01 3.80 1npyA1 ARG 15 H 0.02 0.03 -0.26 -0.55 8.46 7.70 1npyA1 ARG 15 HA 0.04 0.25 0.78 -0.75 4.34 4.66 1npyA1 ARG 15 HB2 0.01 -0.11 0.09 -0.04 1.90 1.85 1npyA1 ARG 15 HB3 0.02 0.06 0.04 -0.04 1.80 1.88 1npyA1 ARG 15 HG2 -0.01 -0.10 -0.29 -0.04 1.67 1.23 1npyA1 ARG 15 HG3 0.00 -0.02 -0.04 -0.04 1.67 1.57 1npyA1 ARG 15 HD2 0.02 0.30 0.23 -0.04 3.22 3.73 1npyA1 ARG 15 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 1npyA1 PRO 16 HA 0.10 -0.10 0.39 -0.51 4.44 4.32 1npyA1 PRO 16 HB2 0.06 0.04 -0.11 -0.04 2.28 2.23 1npyA1 PRO 16 HB3 0.09 -0.02 -0.05 -0.04 2.02 2.00 1npyA1 PRO 16 HG2 0.07 0.03 -0.17 -0.04 2.03 1.92 1npyA1 PRO 16 HG3 0.11 0.19 -0.18 -0.04 2.03 2.11 1npyA1 PRO 16 HD2 0.05 0.12 0.05 -0.04 3.68 3.86 1npyA1 PRO 16 HD3 0.08 0.24 -0.38 -0.04 3.65 3.55 1npyA1 SER 17 H 0.11 0.03 0.19 -0.55 8.46 8.24 1npyA1 SER 17 HA 0.06 0.26 0.79 -0.75 4.49 4.85 1npyA1 SER 17 HB2 0.07 0.14 0.11 -0.04 3.95 4.22 1npyA1 SER 17 HB3 0.11 -0.03 0.15 -0.04 3.93 4.12 1npyA1 ASN 18 H 0.08 0.24 0.14 -0.55 8.53 8.44 1npyA1 ASN 18 HA 0.08 0.20 0.93 -0.75 4.76 5.22 1npyA1 ASN 18 HB2 0.03 0.05 0.10 -0.04 2.88 3.02 1npyA1 ASN 18 HB3 0.02 0.05 0.07 -0.04 2.79 2.88 1npyA1 ASN 18 HD21 0.01 0.04 -0.03 -0.04 7.03 7.01 1npyA1 ASN 18 HD22 0.01 0.02 -0.01 -0.04 7.74 7.73 1npyA1 PHE 19 H 0.21 0.04 -0.10 -0.55 8.34 7.93 1npyA1 PHE 19 HA 0.00 0.25 0.27 -0.75 4.62 4.40 1npyA1 PHE 19 HB2 -0.02 0.09 0.09 -0.04 3.15 3.27 1npyA1 PHE 19 HB3 0.00 -0.11 0.10 -0.04 3.06 3.01 1npyA1 PHE 19 HD2 -0.06 0.05 -0.11 -0.04 7.28 7.12 1npyA1 PHE 19 HE2 -0.32 0.04 -0.10 -0.04 7.38 6.96 1npyA1 PHE 19 HZ -0.87 0.01 -0.12 -0.04 7.32 6.30 1npyA1 GLY 20 H 0.23 0.08 -0.16 -0.55 8.43 8.04 1npyA1 GLY 20 HA2 -0.12 0.08 0.22 -0.51 4.01 3.68 1npyA1 GLY 20 HA3 0.09 0.06 0.18 -0.51 4.01 3.83 1npyA1 THR 21 H 0.13 0.07 -0.33 -0.55 8.28 7.60 1npyA1 THR 21 HA 0.25 0.05 0.30 -0.75 4.39 4.23 1npyA1 THR 21 HB 0.10 0.09 0.07 -0.04 4.32 4.54 1npyA1 THR 21 HG23 0.14 0.09 0.02 -0.04 1.22 1.44 1npyA1 THR 22 H -0.02 0.46 -0.24 -0.55 8.28 7.93 1npyA1 THR 22 HA 0.07 0.06 0.41 -0.75 4.39 4.18 1npyA1 THR 22 HB -0.13 0.08 0.19 -0.04 4.32 4.41 1npyA1 THR 22 HG23 -0.25 0.01 -0.14 -0.04 1.22 0.79 1npyA1 PHE 23 H -0.16 0.49 -0.04 -0.55 8.34 8.08 1npyA1 PHE 23 HA -0.20 0.06 0.23 -0.75 4.62 3.96 1npyA1 PHE 23 HB2 -1.03 0.05 0.04 -0.04 3.15 2.18 1npyA1 PHE 23 HB3 -0.66 -0.06 0.10 -0.04 3.06 2.40 1npyA1 PHE 23 HD2 -0.57 0.06 -0.29 -0.04 7.28 6.44 1npyA1 PHE 23 HE2 -0.20 0.01 -0.17 -0.04 7.38 6.98 1npyA1 PHE 23 HZ -0.14 0.00 -0.04 -0.04 7.32 7.09 1npyA1 HIS 24 H -0.04 0.69 0.01 -0.55 8.41 8.53 1npyA1 HIS 24 HA -0.27 0.03 0.40 -0.75 4.63 4.04 1npyA1 HIS 24 HB2 -0.51 0.10 0.04 -0.04 3.26 2.85 1npyA1 HIS 24 HB3 -0.35 0.01 -0.10 -0.04 3.20 2.72 1npyA1 HIS 24 HD2 0.40 0.04 -0.07 -0.04 6.97 7.30 1npyA1 HIS 24 HE1 0.08 -0.09 -0.04 -0.04 7.75 7.66 1npyA1 ASN 25 H 0.02 0.40 -0.20 -0.55 8.53 8.21 1npyA1 ASN 25 HA 0.15 0.03 0.44 -0.75 4.76 4.63 1npyA1 ASN 25 HB2 0.15 0.22 0.20 -0.04 2.88 3.42 1npyA1 ASN 25 HB3 0.18 -0.01 0.09 -0.04 2.79 3.00 1npyA1 ASN 25 HD21 0.28 0.35 0.29 -0.04 7.03 7.91 1npyA1 ASN 25 HD22 0.19 0.23 0.19 -0.04 7.74 8.31 1npyA1 TYR 26 H 0.10 0.50 -0.17 -0.55 8.29 8.18 1npyA1 TYR 26 HA -0.15 0.02 0.47 -0.75 4.56 4.15 1npyA1 TYR 26 HB2 -0.07 0.10 0.14 -0.04 3.06 3.19 1npyA1 TYR 26 HB3 -0.25 0.10 0.16 -0.04 2.98 2.95 1npyA1 TYR 26 HD2 -0.79 0.02 -0.08 -0.04 7.15 6.26 1npyA1 TYR 26 HE2 -0.43 -0.02 -0.07 -0.04 6.85 6.30 1npyA1 LEU 27 H -0.24 0.44 -0.15 -0.55 8.37 7.87 1npyA1 LEU 27 HA -0.29 -0.02 0.48 -0.75 4.35 3.76 1npyA1 LEU 27 HB2 -0.53 0.11 0.12 -0.04 1.64 1.30 1npyA1 LEU 27 HB3 -0.69 -0.04 -0.03 -0.04 1.64 0.85 1npyA1 LEU 27 HG -0.63 0.09 0.05 -0.04 1.64 1.10 1npyA1 LEU 27 HD13 -1.25 -0.02 -0.07 -0.04 0.93 -0.46 1npyA1 LEU 27 HD23 -0.38 -0.01 -0.12 -0.04 0.89 0.34 1npyA1 TYR 28 H -0.16 0.64 -0.05 -0.55 8.29 8.16 1npyA1 TYR 28 HA 0.12 -0.03 0.47 -0.75 4.56 4.36 1npyA1 TYR 28 HB2 0.11 0.08 0.14 -0.04 3.06 3.35 1npyA1 TYR 28 HB3 0.12 0.16 0.10 -0.04 2.98 3.32 1npyA1 TYR 28 HD2 0.09 -0.00 -0.13 -0.04 7.15 7.06 1npyA1 TYR 28 HE2 -0.11 -0.07 -0.36 -0.04 6.85 6.27 1npyA1 ASP 29 H 0.03 0.50 -0.18 -0.55 8.40 8.20 1npyA1 ASP 29 HA 0.02 0.05 0.48 -0.75 4.63 4.43 1npyA1 ASP 29 HB2 -0.02 0.02 0.14 -0.04 2.71 2.82 1npyA1 ASP 29 HB3 -0.21 0.13 0.21 -0.04 2.70 2.80 1npyA1 LYS 30 H -0.27 0.49 -0.03 -0.55 8.42 8.06 1npyA1 LYS 30 HA -0.19 0.03 0.40 -0.75 4.32 3.81 1npyA1 LYS 30 HB2 -0.28 0.03 0.12 -0.04 1.87 1.69 1npyA1 LYS 30 HB3 -0.20 -0.09 0.05 -0.04 1.79 1.50 1npyA1 LYS 30 HG2 -0.84 0.17 0.09 -0.04 1.46 0.84 1npyA1 LYS 30 HG3 -0.72 -0.09 -0.01 -0.04 1.46 0.60 1npyA1 LYS 30 HD2 -0.23 -0.06 0.02 -0.04 1.69 1.39 1npyA1 LYS 30 HD3 -0.28 0.04 0.01 -0.04 1.68 1.40 1npyA1 LYS 30 HE2 -0.41 0.02 -0.01 -0.04 2.99 2.55 1npyA1 LYS 30 HE3 -0.51 -0.03 -0.02 -0.04 2.99 2.39 1npyA1 LEU 31 H -0.02 0.49 -0.28 -0.55 8.37 8.01 1npyA1 LEU 31 HA -0.01 0.10 0.70 -0.75 4.35 4.38 1npyA1 LEU 31 HB2 0.12 0.14 0.06 -0.04 1.64 1.92 1npyA1 LEU 31 HB3 0.07 -0.02 0.06 -0.04 1.64 1.71 1npyA1 LEU 31 HG -0.06 -0.03 -0.07 -0.04 1.64 1.44 1npyA1 LEU 31 HD13 0.12 -0.03 -0.15 -0.04 0.93 0.83 1npyA1 LEU 31 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1npyA1 GLY 32 H 0.01 0.37 -0.31 -0.55 8.43 7.95 1npyA1 GLY 32 HA2 0.02 0.05 0.30 -0.51 4.01 3.87 1npyA1 GLY 32 HA3 0.02 -0.02 0.45 -0.51 4.01 3.95 1npyA1 LEU 33 H 0.10 0.44 -0.00 -0.55 8.37 8.36 1npyA1 LEU 33 HA 0.09 0.14 0.81 -0.75 4.35 4.64 1npyA1 LEU 33 HB2 0.13 -0.05 0.12 -0.04 1.64 1.80 1npyA1 LEU 33 HB3 -0.06 -0.03 -0.10 -0.04 1.64 1.41 1npyA1 LEU 33 HG 0.05 0.08 -0.25 -0.04 1.64 1.49 1npyA1 LEU 33 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 1npyA1 LEU 33 HD23 -0.08 0.01 -0.03 -0.04 0.89 0.75 1npyA1 ASN 34 H 0.14 0.18 0.09 -0.55 8.53 8.40 1npyA1 ASN 34 HA 0.04 0.17 0.64 -0.75 4.76 4.86 1npyA1 ASN 34 HB2 0.03 0.04 0.09 -0.04 2.88 3.00 1npyA1 ASN 34 HB3 0.01 0.02 0.22 -0.04 2.79 3.00 1npyA1 ASN 34 HD21 -0.03 -0.18 -0.18 -0.04 7.03 6.59 1npyA1 ASN 34 HD22 -0.03 0.06 -0.12 -0.04 7.74 7.61 1npyA1 PHE 35 H 0.03 0.63 0.09 -0.55 8.34 8.53 1npyA1 PHE 35 HA -0.27 0.25 0.88 -0.75 4.62 4.73 1npyA1 PHE 35 HB2 -1.20 -0.03 -0.13 -0.04 3.15 1.75 1npyA1 PHE 35 HB3 -1.58 -0.02 -0.14 -0.04 3.06 1.28 1npyA1 PHE 35 HD2 -0.25 -0.13 -0.34 -0.04 7.28 6.52 1npyA1 PHE 35 HE2 -0.09 -0.00 -0.10 -0.04 7.38 7.15 1npyA1 PHE 35 HZ -0.09 0.15 0.01 -0.04 7.32 7.34 1npyA1 ILE 36 H -0.06 0.66 0.34 -0.55 8.25 8.64 1npyA1 ILE 36 HA 0.34 0.13 0.57 -0.75 4.18 4.46 1npyA1 ILE 36 HB 0.15 -0.00 0.06 -0.04 1.89 2.05 1npyA1 ILE 36 HG12 -0.01 0.04 -0.15 -0.04 1.49 1.34 1npyA1 ILE 36 HG13 0.05 -0.06 -0.05 -0.04 1.21 1.10 1npyA1 ILE 36 HG23 0.09 0.00 -0.10 -0.04 0.93 0.88 1npyA1 ILE 36 HD13 0.04 -0.00 -0.11 -0.04 0.88 0.77 1npyA1 TYR 37 H 0.43 0.23 0.17 -0.55 8.29 8.57 1npyA1 TYR 37 HA 0.20 0.50 1.05 -0.75 4.56 5.56 1npyA1 TYR 37 HB2 0.41 -0.01 -0.17 -0.04 3.06 3.25 1npyA1 TYR 37 HB3 0.21 -0.01 0.04 -0.04 2.98 3.18 1npyA1 TYR 37 HD2 0.09 -0.01 -0.36 -0.04 7.15 6.83 1npyA1 TYR 37 HE2 -0.04 -0.06 -0.27 -0.04 6.85 6.44 1npyA1 LYS 38 H -0.16 0.54 0.34 -0.55 8.42 8.59 1npyA1 LYS 38 HA 0.14 0.04 0.47 -0.75 4.32 4.22 1npyA1 LYS 38 HB2 -0.00 0.05 -0.10 -0.04 1.87 1.77 1npyA1 LYS 38 HB3 -0.17 0.00 0.00 -0.04 1.79 1.58 1npyA1 LYS 38 HG2 -0.33 0.17 0.05 -0.04 1.46 1.30 1npyA1 LYS 38 HG3 -0.09 -0.02 0.15 -0.04 1.46 1.46 1npyA1 LYS 38 HD2 -0.18 -0.02 0.01 -0.04 1.69 1.46 1npyA1 LYS 38 HD3 -0.22 -0.01 -0.03 -0.04 1.68 1.38 1npyA1 LYS 38 HE2 -0.53 -0.04 -0.02 -0.04 2.99 2.36 1npyA1 LYS 38 HE3 -1.87 -0.03 -0.12 -0.04 2.99 0.93 1npyA1 ALA 39 H 0.07 0.13 0.13 -0.55 8.40 8.19 1npyA1 ALA 39 HA 0.14 -0.03 0.90 -0.75 4.34 4.60 1npyA1 ALA 39 HB3 0.12 -0.01 0.08 -0.04 1.41 1.56 1npyA1 PHE 40 H 0.26 0.56 0.36 -0.55 8.34 8.97 1npyA1 PHE 40 HA 0.02 0.16 0.88 -0.75 4.62 4.93 1npyA1 PHE 40 HB2 -0.02 0.08 0.12 -0.04 3.15 3.28 1npyA1 PHE 40 HB3 -0.01 0.05 0.14 -0.04 3.06 3.20 1npyA1 PHE 40 HD2 -0.04 0.00 -0.02 -0.04 7.28 7.18 1npyA1 PHE 40 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.24 1npyA1 PHE 40 HZ -0.04 0.02 -0.07 -0.04 7.32 7.18 1npyA1 THR 41 H 0.19 0.22 0.22 -0.55 8.28 8.37 1npyA1 THR 41 HA 0.19 0.08 0.67 -0.75 4.39 4.59 1npyA1 THR 41 HB 0.12 0.02 0.01 -0.04 4.32 4.44 1npyA1 THR 41 HG23 0.09 -0.02 -0.10 -0.04 1.22 1.15 1npyA1 THR 42 H 0.20 0.38 0.16 -0.55 8.28 8.48 1npyA1 THR 42 HA 0.04 0.13 0.45 -0.75 4.39 4.26 1npyA1 THR 42 HB -0.07 0.23 -0.21 -0.04 4.32 4.23 1npyA1 THR 42 HG23 -0.40 -0.01 -0.30 -0.04 1.22 0.47 1npyA1 GLN 43 H 0.03 0.21 0.11 -0.55 8.47 8.27 1npyA1 GLN 43 HA 0.14 0.21 0.65 -0.75 4.36 4.61 1npyA1 GLN 43 HB2 0.04 0.03 0.09 -0.04 2.15 2.27 1npyA1 GLN 43 HB3 0.06 0.03 0.21 -0.04 2.02 2.28 1npyA1 GLN 43 HG2 0.09 0.07 0.03 -0.04 2.40 2.54 1npyA1 GLN 43 HG3 0.07 -0.04 -0.15 -0.04 2.39 2.23 1npyA1 GLN 43 HE21 0.03 0.02 0.03 -0.04 6.97 7.00 1npyA1 GLN 43 HE22 0.05 -0.01 0.05 -0.04 7.69 7.74 1npyA1 ASP 44 H -0.04 0.09 -0.14 -0.55 8.40 7.75 1npyA1 ASP 44 HA -0.01 0.21 0.79 -0.75 4.63 4.86 1npyA1 ASP 44 HB2 0.02 0.13 -0.19 -0.04 2.71 2.63 1npyA1 ASP 44 HB3 -0.01 0.01 0.13 -0.04 2.70 2.79 1npyA1 ILE 45 H -0.08 0.27 -0.05 -0.55 8.25 7.83 1npyA1 ILE 45 HA -0.37 0.05 0.23 -0.75 4.18 3.34 1npyA1 ILE 45 HB -0.26 0.01 -0.03 -0.04 1.89 1.57 1npyA1 ILE 45 HG12 0.03 -0.02 -0.18 -0.04 1.49 1.27 1npyA1 ILE 45 HG13 -0.03 0.08 -0.20 -0.04 1.21 1.02 1npyA1 ILE 45 HG23 0.08 0.02 -0.13 -0.04 0.93 0.87 1npyA1 ILE 45 HD13 -0.57 -0.01 -0.07 -0.04 0.88 0.20 1npyA1 GLU 46 H -0.27 0.09 -0.21 -0.55 8.60 7.66 1npyA1 GLU 46 HA -1.46 0.14 0.39 -0.75 4.29 2.61 1npyA1 GLU 46 HB2 -0.64 0.05 0.06 -0.04 2.09 1.52 1npyA1 GLU 46 HB3 -0.56 -0.07 0.05 -0.04 1.99 1.36 1npyA1 GLU 46 HG2 -1.04 0.01 -0.34 -0.04 2.34 0.93 1npyA1 GLU 46 HG3 -1.23 0.06 -0.03 -0.04 2.34 1.09 1npyA1 HIS 47 H -0.30 0.13 -0.17 -0.55 8.41 7.52 1npyA1 HIS 47 HA -0.20 0.13 0.50 -0.75 4.63 4.31 1npyA1 HIS 47 HB2 -0.12 0.01 0.06 -0.04 3.26 3.17 1npyA1 HIS 47 HB3 -0.11 0.05 0.05 -0.04 3.20 3.15 1npyA1 HIS 47 HD2 -0.11 0.04 -0.04 -0.04 6.97 6.82 1npyA1 HIS 47 HE1 -0.06 0.02 -0.03 -0.04 7.75 7.64 1npyA1 ALA 48 H -0.17 0.40 -0.19 -0.55 8.40 7.89 1npyA1 ALA 48 HA -0.14 0.08 0.50 -0.75 4.34 4.03 1npyA1 ALA 48 HB3 -0.21 -0.00 -0.01 -0.04 1.41 1.15 1npyA1 ILE 49 H -0.23 0.58 -0.12 -0.55 8.25 7.94 1npyA1 ILE 49 HA -0.10 0.01 0.26 -0.75 4.18 3.59 1npyA1 ILE 49 HB -0.14 0.09 0.13 -0.04 1.89 1.93 1npyA1 ILE 49 HG12 -0.13 0.15 0.05 -0.04 1.49 1.53 1npyA1 ILE 49 HG13 0.05 0.02 -0.03 -0.04 1.21 1.21 1npyA1 ILE 49 HG23 0.03 0.01 -0.17 -0.04 0.93 0.75 1npyA1 ILE 49 HD13 -0.06 -0.03 -0.15 -0.04 0.88 0.61 1npyA1 LYS 50 H -0.22 0.56 0.00 -0.55 8.42 8.21 1npyA1 LYS 50 HA -0.06 0.08 0.49 -0.75 4.32 4.08 1npyA1 LYS 50 HB2 -0.10 -0.02 0.11 -0.04 1.87 1.81 1npyA1 LYS 50 HB3 -0.04 -0.02 0.04 -0.04 1.79 1.73 1npyA1 LYS 50 HG2 -0.05 0.03 0.06 -0.04 1.46 1.45 1npyA1 LYS 50 HG3 -0.24 0.07 0.11 -0.04 1.46 1.36 1npyA1 LYS 50 HD2 -0.34 -0.07 -0.11 -0.04 1.69 1.12 1npyA1 LYS 50 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 1npyA1 LYS 50 HE2 0.01 0.04 -0.00 -0.04 2.99 3.00 1npyA1 LYS 50 HE3 -0.13 -0.01 -0.01 -0.04 2.99 2.80 1npyA1 GLY 51 H -0.10 0.38 -0.55 -0.55 8.43 7.62 1npyA1 GLY 51 HA2 -0.07 -0.01 0.49 -0.51 4.01 3.92 1npyA1 GLY 51 HA3 -0.10 0.09 0.27 -0.51 4.01 3.76 1npyA1 VAL 52 H -0.12 0.46 -0.08 -0.55 8.24 7.95 1npyA1 VAL 52 HA -0.14 -0.02 0.33 -0.75 4.13 3.54 1npyA1 VAL 52 HB -0.09 0.17 0.13 -0.04 2.12 2.29 1npyA1 VAL 52 HG13 -0.08 -0.01 -0.29 -0.04 0.97 0.55 1npyA1 VAL 52 HG23 -0.15 0.03 -0.08 -0.04 0.95 0.70 1npyA1 ARG 53 H -0.06 0.43 -0.21 -0.55 8.46 8.07 1npyA1 ARG 53 HA -0.03 0.03 0.39 -0.75 4.34 3.97 1npyA1 ARG 53 HB2 -0.02 -0.03 0.05 -0.04 1.90 1.85 1npyA1 ARG 53 HB3 -0.03 0.09 0.14 -0.04 1.80 1.96 1npyA1 ARG 53 HG2 -0.01 -0.00 -0.25 -0.04 1.67 1.37 1npyA1 ARG 53 HG3 0.00 -0.07 0.05 -0.04 1.67 1.61 1npyA1 ARG 53 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.15 1npyA1 ARG 53 HD3 0.02 -0.01 0.05 -0.04 3.22 3.24 1npyA1 ALA 54 H -0.05 0.44 -0.11 -0.55 8.40 8.14 1npyA1 ALA 54 HA -0.02 0.02 0.29 -0.75 4.34 3.88 1npyA1 ALA 54 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.44 1npyA1 LEU 55 H -0.06 0.51 -0.26 -0.55 8.37 8.01 1npyA1 LEU 55 HA -0.05 0.09 0.53 -0.75 4.35 4.16 1npyA1 LEU 55 HB2 -0.09 0.05 0.06 -0.04 1.64 1.62 1npyA1 LEU 55 HB3 -0.07 -0.05 0.10 -0.04 1.64 1.57 1npyA1 LEU 55 HG -0.07 0.04 0.02 -0.04 1.64 1.59 1npyA1 LEU 55 HD13 -0.10 -0.03 -0.06 -0.04 0.93 0.70 1npyA1 LEU 55 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.75 1npyA1 GLY 56 H -0.05 0.38 -0.42 -0.55 8.43 7.79 1npyA1 GLY 56 HA2 -0.04 0.01 0.25 -0.51 4.01 3.71 1npyA1 GLY 56 HA3 -0.05 0.02 0.48 -0.51 4.01 3.95 1npyA1 ILE 57 H -0.09 0.27 -0.09 -0.55 8.25 7.78 1npyA1 ILE 57 HA -0.13 0.03 0.54 -0.75 4.18 3.87 1npyA1 ILE 57 HB -0.14 -0.03 0.11 -0.04 1.89 1.79 1npyA1 ILE 57 HG12 -0.13 0.01 -0.03 -0.04 1.49 1.30 1npyA1 ILE 57 HG13 -0.12 0.03 -0.12 -0.04 1.21 0.96 1npyA1 ILE 57 HG23 -0.18 -0.01 -0.18 -0.04 0.93 0.52 1npyA1 ILE 57 HD13 -0.23 -0.03 -0.10 -0.04 0.88 0.49 1npyA1 ARG 58 H -0.17 0.44 0.36 -0.55 8.46 8.54 1npyA1 ARG 58 HA -0.07 0.13 0.41 -0.75 4.34 4.05 1npyA1 ARG 58 HB2 -0.17 0.03 0.17 -0.04 1.90 1.89 1npyA1 ARG 58 HB3 -0.15 -0.00 0.13 -0.04 1.80 1.74 1npyA1 ARG 58 HG2 0.13 0.04 0.03 -0.04 1.67 1.83 1npyA1 ARG 58 HG3 0.02 -0.12 -0.16 -0.04 1.67 1.37 1npyA1 ARG 58 HD2 0.02 -0.02 0.24 -0.04 3.22 3.42 1npyA1 ARG 58 HD3 0.01 -0.01 0.13 -0.04 3.22 3.31 1npyA1 GLY 59 H -0.28 0.29 0.17 -0.55 8.43 8.06 1npyA1 GLY 59 HA2 -0.29 0.31 1.08 -0.51 4.01 4.59 1npyA1 GLY 59 HA3 -1.34 -0.03 0.26 -0.51 4.01 2.38 1npyA1 CYS 60 H -0.04 0.65 0.31 -0.55 8.50 8.87 1npyA1 CYS 60 HA -0.11 0.25 0.69 -0.75 4.58 4.66 1npyA1 CYS 60 HB2 -0.11 0.07 -0.25 -0.04 2.97 2.64 1npyA1 CYS 60 HB3 -0.02 -0.06 -0.03 -0.04 2.97 2.82 1npyA1 ALA 61 H 0.14 0.72 0.42 -0.55 8.40 9.12 1npyA1 ALA 61 HA 0.23 0.21 0.82 -0.75 4.34 4.84 1npyA1 ALA 61 HB3 0.28 -0.03 0.15 -0.04 1.41 1.78 1npyA1 VAL 62 H 0.16 0.55 0.16 -0.55 8.24 8.56 1npyA1 VAL 62 HA 0.17 0.19 0.91 -0.75 4.13 4.65 1npyA1 VAL 62 HB 0.13 0.02 -0.06 -0.04 2.12 2.17 1npyA1 VAL 62 HG13 0.19 -0.00 -0.24 -0.04 0.97 0.88 1npyA1 VAL 62 HG23 0.10 0.03 -0.39 -0.04 0.95 0.66 1npyA1 SER 63 H 0.21 0.67 0.29 -0.55 8.46 9.09 1npyA1 SER 63 HA 0.09 0.17 0.94 -0.75 4.49 4.93 1npyA1 SER 63 HB2 0.12 0.07 0.11 -0.04 3.95 4.20 1npyA1 SER 63 HB3 0.05 -0.08 0.21 -0.04 3.93 4.08 1npyA1 MET 64 H 0.00 0.15 0.20 -0.55 8.47 8.27 1npyA1 MET 64 HA -0.09 -0.10 0.63 -0.75 4.52 4.20 1npyA1 MET 64 HB2 -0.04 0.02 0.19 -0.04 2.15 2.28 1npyA1 MET 64 HB3 -0.09 0.09 0.08 -0.04 2.03 2.07 1npyA1 MET 64 HG2 -0.03 -0.02 0.11 -0.04 2.63 2.65 1npyA1 MET 64 HG3 -0.01 -0.00 0.12 -0.04 2.56 2.63 1npyA1 MET 64 HE3 -0.04 0.01 0.06 -0.04 2.10 2.09 1npyA1 PRO 65 HA -0.17 -0.02 0.44 -0.51 4.44 4.17 1npyA1 PRO 65 HB2 -0.17 0.06 0.26 -0.04 2.28 2.39 1npyA1 PRO 65 HB3 -0.19 0.04 0.14 -0.04 2.02 1.98 1npyA1 PRO 65 HG2 -0.72 0.05 0.01 -0.04 2.03 1.33 1npyA1 PRO 65 HG3 -0.31 0.09 0.10 -0.04 2.03 1.88 1npyA1 PRO 65 HD2 -1.74 0.12 0.23 -0.04 3.68 2.25 1npyA1 PRO 65 HD3 -0.44 0.07 0.25 -0.04 3.65 3.49 1npyA1 PHE 66 H -0.08 0.62 0.27 -0.55 8.34 8.59 1npyA1 PHE 66 HA 0.04 0.15 0.77 -0.75 4.62 4.83 1npyA1 PHE 66 HB2 0.05 0.17 -0.03 -0.04 3.15 3.30 1npyA1 PHE 66 HB3 0.05 -0.03 0.04 -0.04 3.06 3.07 1npyA1 PHE 66 HD2 0.04 0.08 -0.27 -0.04 7.28 7.10 1npyA1 PHE 66 HE2 0.03 -0.00 -0.26 -0.04 7.38 7.11 1npyA1 PHE 66 HZ 0.03 0.32 -0.06 -0.04 7.32 7.57 1npyA1 LYS 67 H 0.08 0.05 -0.10 -0.55 8.42 7.89 1npyA1 LYS 67 HA 0.12 0.28 0.29 -0.75 4.32 4.26 1npyA1 LYS 67 HB2 0.06 -0.07 0.02 -0.04 1.87 1.84 1npyA1 LYS 67 HB3 0.07 -0.02 0.01 -0.04 1.79 1.81 1npyA1 LYS 67 HG2 0.10 0.30 -0.13 -0.04 1.46 1.69 1npyA1 LYS 67 HG3 0.07 -0.20 -0.35 -0.04 1.46 0.93 1npyA1 LYS 67 HD2 0.05 -0.05 -0.06 -0.04 1.69 1.58 1npyA1 LYS 67 HD3 0.07 0.01 -0.14 -0.04 1.68 1.57 1npyA1 LYS 67 HE2 0.08 0.21 0.13 -0.04 2.99 3.38 1npyA1 LYS 67 HE3 0.05 -0.21 0.09 -0.04 2.99 2.88 1npyA1 GLU 68 H 0.07 -0.03 -0.17 -0.55 8.60 7.93 1npyA1 GLU 68 HA 0.04 0.29 1.09 -0.75 4.29 4.96 1npyA1 GLU 68 HB2 0.04 -0.06 0.06 -0.04 2.09 2.09 1npyA1 GLU 68 HB3 0.02 0.09 0.04 -0.04 1.99 2.10 1npyA1 GLU 68 HG2 0.03 0.08 0.05 -0.04 2.34 2.46 1npyA1 GLU 68 HG3 0.04 0.23 0.05 -0.04 2.34 2.61 1npyA1 THR 69 H 0.11 0.01 -0.06 -0.55 8.28 7.79 1npyA1 THR 69 HA 0.06 0.16 0.42 -0.75 4.39 4.28 1npyA1 THR 69 HB 0.16 0.00 0.09 -0.04 4.32 4.53 1npyA1 THR 69 HG23 0.09 0.00 0.07 -0.04 1.22 1.34 1npyA1 CYS 70 H 0.14 0.39 -0.35 -0.55 8.50 8.13 1npyA1 CYS 70 HA 0.23 0.04 0.50 -0.75 4.58 4.59 1npyA1 CYS 70 HB2 0.08 -0.02 -0.05 -0.04 2.97 2.94 1npyA1 CYS 70 HB3 0.10 -0.00 0.01 -0.04 2.97 3.04 1npyA1 MET 71 H 0.01 0.43 -0.46 -0.55 8.47 7.90 1npyA1 MET 71 HA -0.02 -0.01 0.04 -0.75 4.52 3.76 1npyA1 MET 71 HB2 -0.04 0.16 0.08 -0.04 2.15 2.30 1npyA1 MET 71 HB3 -0.05 -0.03 -0.05 -0.04 2.03 1.86 1npyA1 MET 71 HG2 0.01 -0.10 -0.08 -0.04 2.63 2.42 1npyA1 MET 71 HG3 0.02 -0.01 0.00 -0.04 2.56 2.54 1npyA1 MET 71 HE3 -0.01 -0.02 -0.16 -0.04 2.10 1.86 1npyA1 PRO 72 HA -0.28 0.09 0.41 -0.51 4.44 4.16 1npyA1 PRO 72 HB2 -1.38 0.01 -0.06 -0.04 2.28 0.81 1npyA1 PRO 72 HB3 -0.46 0.01 0.08 -0.04 2.02 1.60 1npyA1 PRO 72 HG2 -0.28 0.00 0.02 -0.04 2.03 1.74 1npyA1 PRO 72 HG3 -0.21 0.02 0.02 -0.04 2.03 1.82 1npyA1 PRO 72 HD2 -0.23 0.29 -0.34 -0.04 3.68 3.36 1npyA1 PRO 72 HD3 -0.12 0.13 0.04 -0.04 3.65 3.66 1npyA1 PHE 73 H -0.25 0.37 -0.63 -0.55 8.34 7.28 1npyA1 PHE 73 HA -0.06 0.16 0.63 -0.75 4.62 4.59 1npyA1 PHE 73 HB2 -0.07 0.10 -0.00 -0.04 3.15 3.14 1npyA1 PHE 73 HB3 -0.08 -0.05 0.08 -0.04 3.06 2.97 1npyA1 PHE 73 HD2 -0.07 0.08 -0.07 -0.04 7.28 7.18 1npyA1 PHE 73 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.23 1npyA1 PHE 73 HZ -0.07 -0.04 -0.03 -0.04 7.32 7.15 1npyA1 LEU 74 H -0.07 0.41 -0.20 -0.55 8.37 7.97 1npyA1 LEU 74 HA -0.05 0.10 0.77 -0.75 4.35 4.42 1npyA1 LEU 74 HB2 -0.06 0.03 -0.08 -0.04 1.64 1.49 1npyA1 LEU 74 HB3 -0.07 0.00 -0.04 -0.04 1.64 1.49 1npyA1 LEU 74 HG 0.01 0.16 -0.16 -0.04 1.64 1.61 1npyA1 LEU 74 HD13 0.01 -0.04 -0.20 -0.04 0.93 0.66 1npyA1 LEU 74 HD23 0.02 0.01 -0.27 -0.04 0.89 0.61 1npyA1 ASP 75 H -0.24 0.37 0.28 -0.55 8.40 8.26 1npyA1 ASP 75 HA -0.20 0.20 0.67 -0.75 4.63 4.55 1npyA1 ASP 75 HB2 -1.08 -0.01 0.11 -0.04 2.71 1.68 1npyA1 ASP 75 HB3 -0.97 0.00 0.06 -0.04 2.70 1.75 1npyA1 GLU 76 H -0.22 0.33 0.09 -0.55 8.60 8.26 1npyA1 GLU 76 HA -0.05 0.13 0.72 -0.75 4.29 4.33 1npyA1 GLU 76 HB2 0.04 0.09 -0.35 -0.04 2.09 1.83 1npyA1 GLU 76 HB3 0.06 -0.09 0.02 -0.04 1.99 1.94 1npyA1 GLU 76 HG2 -0.03 -0.06 -0.30 -0.04 2.34 1.91 1npyA1 GLU 76 HG3 0.04 0.06 -0.02 -0.04 2.34 2.39 1npyA1 ILE 77 H -0.06 0.25 0.06 -0.55 8.25 7.96 1npyA1 ILE 77 HA -0.05 0.04 0.80 -0.75 4.18 4.22 1npyA1 ILE 77 HB -0.05 0.03 0.11 -0.04 1.89 1.94 1npyA1 ILE 77 HG12 -0.06 0.01 -0.11 -0.04 1.49 1.29 1npyA1 ILE 77 HG13 -0.05 0.04 -0.08 -0.04 1.21 1.08 1npyA1 ILE 77 HG23 -0.03 0.01 -0.18 -0.04 0.93 0.68 1npyA1 ILE 77 HD13 -0.04 0.02 -0.16 -0.04 0.88 0.66 1npyA1 HIS 78 H -0.05 0.62 0.36 -0.55 8.41 8.80 1npyA1 HIS 78 HA -0.08 0.21 0.68 -0.75 4.63 4.69 1npyA1 HIS 78 HB2 -0.64 0.22 0.24 -0.04 3.26 3.04 1npyA1 HIS 78 HB3 -0.09 -0.11 0.14 -0.04 3.20 3.10 1npyA1 HIS 78 HD2 -0.24 0.03 -0.11 -0.04 6.97 6.61 1npyA1 HIS 78 HE1 0.13 0.03 -0.02 -0.04 7.75 7.85 1npyA1 PRO 79 HA -0.03 0.11 0.30 -0.51 4.44 4.31 1npyA1 PRO 79 HB2 0.08 0.01 0.04 -0.04 2.28 2.37 1npyA1 PRO 79 HB3 0.02 0.11 0.08 -0.04 2.02 2.19 1npyA1 PRO 79 HG2 0.06 0.09 0.09 -0.04 2.03 2.23 1npyA1 PRO 79 HG3 -0.02 0.11 0.10 -0.04 2.03 2.18 1npyA1 PRO 79 HD2 0.18 0.08 0.21 -0.04 3.68 4.11 1npyA1 PRO 79 HD3 -0.15 0.20 0.26 -0.04 3.65 3.91 1npyA1 SER 80 H 0.13 0.13 -0.17 -0.55 8.46 8.00 1npyA1 SER 80 HA -0.28 0.17 0.45 -0.75 4.49 4.08 1npyA1 SER 80 HB2 0.27 0.12 0.11 -0.04 3.95 4.40 1npyA1 SER 80 HB3 0.30 0.12 0.08 -0.04 3.93 4.38 1npyA1 ALA 81 H 0.02 0.26 -0.17 -0.55 8.40 7.97 1npyA1 ALA 81 HA 0.01 0.19 0.59 -0.75 4.34 4.37 1npyA1 ALA 81 HB3 0.02 -0.01 -0.22 -0.04 1.41 1.16 1npyA1 GLN 82 H -0.04 0.45 -0.17 -0.55 8.47 8.17 1npyA1 GLN 82 HA -0.03 0.02 0.31 -0.75 4.36 3.91 1npyA1 GLN 82 HB2 -0.05 0.05 0.04 -0.04 2.15 2.15 1npyA1 GLN 82 HB3 -0.04 0.02 -0.02 -0.04 2.02 1.94 1npyA1 GLN 82 HG2 -0.04 -0.05 -0.08 -0.04 2.40 2.20 1npyA1 GLN 82 HG3 -0.05 0.09 -0.35 -0.04 2.39 2.04 1npyA1 GLN 82 HE21 -0.05 -0.02 0.00 -0.04 6.97 6.85 1npyA1 GLN 82 HE22 -0.05 -0.06 -0.01 -0.04 7.69 7.53 1npyA1 ALA 83 H -0.16 0.33 -0.40 -0.55 8.40 7.63 1npyA1 ALA 83 HA -0.05 0.07 0.19 -0.75 4.34 3.81 1npyA1 ALA 83 HB3 -0.44 0.03 0.05 -0.04 1.41 1.01 1npyA1 ILE 84 H -0.05 0.17 -0.45 -0.55 8.25 7.37 1npyA1 ILE 84 HA 0.13 0.23 0.71 -0.75 4.18 4.49 1npyA1 ILE 84 HB 0.09 -0.09 0.01 -0.04 1.89 1.85 1npyA1 ILE 84 HG12 -0.03 0.14 0.00 -0.04 1.49 1.56 1npyA1 ILE 84 HG13 0.04 0.06 -0.14 -0.04 1.21 1.12 1npyA1 ILE 84 HG23 0.07 -0.02 -0.40 -0.04 0.93 0.55 1npyA1 ILE 84 HD13 0.10 -0.07 -0.07 -0.04 0.88 0.80 1npyA1 GLU 85 H 0.00 0.29 -0.19 -0.55 8.60 8.15 1npyA1 GLU 85 HA 0.01 0.04 0.28 -0.75 4.29 3.86 1npyA1 GLU 85 HB2 0.04 0.03 -0.06 -0.04 2.09 2.06 1npyA1 GLU 85 HB3 0.02 -0.06 0.15 -0.04 1.99 2.05 1npyA1 GLU 85 HG2 0.01 0.11 -0.10 -0.04 2.34 2.32 1npyA1 GLU 85 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.24 1npyA1 SER 86 H 0.03 0.39 -0.08 -0.55 8.46 8.26 1npyA1 SER 86 HA 0.04 0.16 0.57 -0.75 4.49 4.51 1npyA1 SER 86 HB2 0.05 0.21 -0.35 -0.04 3.95 3.82 1npyA1 SER 86 HB3 0.06 -0.12 -0.16 -0.04 3.93 3.67 1npyA1 VAL 87 H 0.06 0.66 0.25 -0.55 8.24 8.66 1npyA1 VAL 87 HA 0.08 0.12 0.80 -0.75 4.13 4.37 1npyA1 VAL 87 HB 0.07 0.10 0.11 -0.04 2.12 2.36 1npyA1 VAL 87 HG13 0.09 -0.00 -0.13 -0.04 0.97 0.89 1npyA1 VAL 87 HG23 0.03 -0.00 -0.18 -0.04 0.95 0.75 1npyA1 ASN 88 H 0.13 0.38 0.47 -0.55 8.53 8.96 1npyA1 ASN 88 HA 0.12 0.35 1.01 -0.75 4.76 5.48 1npyA1 ASN 88 HB2 0.11 0.15 0.29 -0.04 2.88 3.39 1npyA1 ASN 88 HB3 0.10 -0.04 0.01 -0.04 2.79 2.82 1npyA1 ASN 88 HD21 0.10 -0.05 -0.04 -0.04 7.03 7.01 1npyA1 ASN 88 HD22 0.10 0.10 0.03 -0.04 7.74 7.92 1npyA1 THR 89 H 0.16 0.29 0.25 -0.55 8.28 8.43 1npyA1 THR 89 HA 0.23 0.24 0.99 -0.75 4.39 5.09 1npyA1 THR 89 HB 0.27 -0.15 0.04 -0.04 4.32 4.44 1npyA1 THR 89 HG23 0.20 0.04 -0.16 -0.04 1.22 1.26 1npyA1 ILE 90 H 0.21 0.59 0.27 -0.55 8.25 8.77 1npyA1 ILE 90 HA 0.17 0.33 1.00 -0.75 4.18 4.92 1npyA1 ILE 90 HB 0.05 -0.03 0.07 -0.04 1.89 1.95 1npyA1 ILE 90 HG12 0.06 0.03 -0.17 -0.04 1.49 1.36 1npyA1 ILE 90 HG13 0.10 -0.17 -0.47 -0.04 1.21 0.64 1npyA1 ILE 90 HG23 0.03 0.02 -0.28 -0.04 0.93 0.66 1npyA1 ILE 90 HD13 0.03 0.00 -0.19 -0.04 0.88 0.69 1npyA1 VAL 91 H 0.20 0.70 0.32 -0.55 8.24 8.91 1npyA1 VAL 91 HA 0.15 0.26 1.07 -0.75 4.13 4.85 1npyA1 VAL 91 HB 0.26 -0.09 0.13 -0.04 2.12 2.38 1npyA1 VAL 91 HG13 0.15 0.05 -0.11 -0.04 0.97 1.01 1npyA1 VAL 91 HG23 0.24 -0.03 -0.19 -0.04 0.95 0.93 1npyA1 ASN 92 H 0.03 0.83 0.23 -0.55 8.53 9.07 1npyA1 ASN 92 HA 0.06 0.07 0.74 -0.75 4.76 4.87 1npyA1 ASN 92 HB2 -0.02 -0.07 -0.11 -0.04 2.88 2.64 1npyA1 ASN 92 HB3 -0.02 0.17 0.22 -0.04 2.79 3.12 1npyA1 ASN 92 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 1npyA1 ASN 92 HD22 -0.04 0.43 -0.14 -0.04 7.74 7.94 1npyA1 ASP 93 H 0.15 0.69 0.21 -0.55 8.40 8.90 1npyA1 ASP 93 HA 0.10 0.16 0.81 -0.75 4.63 4.95 1npyA1 ASP 93 HB2 0.24 0.04 0.25 -0.04 2.71 3.20 1npyA1 ASP 93 HB3 0.13 -0.01 0.10 -0.04 2.70 2.88 1npyA1 ASN 94 H 0.05 0.30 0.01 -0.55 8.53 8.34 1npyA1 ASN 94 HA 0.03 0.08 0.30 -0.75 4.76 4.42 1npyA1 ASN 94 HB2 0.05 0.08 0.01 -0.04 2.88 2.98 1npyA1 ASN 94 HB3 0.03 0.01 0.19 -0.04 2.79 2.98 1npyA1 ASN 94 HD21 0.04 0.02 -0.04 -0.04 7.03 7.01 1npyA1 ASN 94 HD22 0.04 0.03 -0.21 -0.04 7.74 7.55 1npyA1 GLY 95 H 0.05 0.08 -0.39 -0.55 8.43 7.63 1npyA1 GLY 95 HA2 0.03 0.05 0.23 -0.51 4.01 3.81 1npyA1 GLY 95 HA3 0.06 0.17 0.64 -0.51 4.01 4.37 1npyA1 PHE 96 H 0.21 0.48 -0.39 -0.55 8.34 8.09 1npyA1 PHE 96 HA 0.03 0.09 0.67 -0.75 4.62 4.65 1npyA1 PHE 96 HB2 0.03 0.06 0.01 -0.04 3.15 3.21 1npyA1 PHE 96 HB3 0.04 0.04 0.21 -0.04 3.06 3.31 1npyA1 PHE 96 HD2 0.05 -0.00 -0.07 -0.04 7.28 7.21 1npyA1 PHE 96 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.29 1npyA1 PHE 96 HZ 0.02 0.02 -0.11 -0.04 7.32 7.22 1npyA1 LEU 97 H -0.24 0.20 0.16 -0.55 8.37 7.94 1npyA1 LEU 97 HA -0.01 0.28 0.82 -0.75 4.35 4.69 1npyA1 LEU 97 HB2 -0.11 -0.18 0.22 -0.04 1.64 1.53 1npyA1 LEU 97 HB3 -0.03 0.00 -0.11 -0.04 1.64 1.46 1npyA1 LEU 97 HG -0.05 0.09 -0.03 -0.04 1.64 1.61 1npyA1 LEU 97 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.82 1npyA1 LEU 97 HD23 -0.01 -0.01 -0.31 -0.04 0.89 0.51 1npyA1 ARG 98 H 0.06 0.76 0.42 -0.55 8.46 9.14 1npyA1 ARG 98 HA -0.05 0.22 0.81 -0.75 4.34 4.57 1npyA1 ARG 98 HB2 0.17 0.00 0.18 -0.04 1.90 2.21 1npyA1 ARG 98 HB3 -0.14 -0.04 0.08 -0.04 1.80 1.66 1npyA1 ARG 98 HG2 0.32 -0.01 -0.13 -0.04 1.67 1.81 1npyA1 ARG 98 HG3 0.29 0.12 -0.03 -0.04 1.67 2.01 1npyA1 ARG 98 HD2 0.24 0.03 -0.00 -0.04 3.22 3.44 1npyA1 ARG 98 HD3 0.19 -0.05 -0.02 -0.04 3.22 3.30 1npyA1 ALA 99 H -0.13 0.62 0.49 -0.55 8.40 8.84 1npyA1 ALA 99 HA 0.05 0.33 1.09 -0.75 4.34 5.05 1npyA1 ALA 99 HB3 -0.02 -0.02 0.04 -0.04 1.41 1.37 1npyA1 TYR 100 H 0.21 0.67 0.43 -0.55 8.29 9.05 1npyA1 TYR 100 HA 0.10 0.04 0.84 -0.75 4.56 4.79 1npyA1 TYR 100 HB2 0.07 0.00 -0.05 -0.04 3.06 3.04 1npyA1 TYR 100 HB3 0.07 -0.07 -0.01 -0.04 2.98 2.93 1npyA1 TYR 100 HD2 0.05 -0.01 -0.15 -0.04 7.15 6.99 1npyA1 TYR 100 HE2 -0.15 0.06 -0.10 -0.04 6.85 6.62 1npyA1 ASN 101 H 0.22 0.17 -0.01 -0.55 8.53 8.36 1npyA1 ASN 101 HA 0.15 0.02 0.74 -0.75 4.76 4.92 1npyA1 ASN 101 HB2 0.09 0.31 0.06 -0.04 2.88 3.30 1npyA1 ASN 101 HB3 0.13 0.14 -0.02 -0.04 2.79 3.00 1npyA1 ASN 101 HD21 0.09 -0.05 -0.15 -0.04 7.03 6.88 1npyA1 ASN 101 HD22 0.08 0.45 -0.24 -0.04 7.74 7.99 1npyA1 THR 102 H 0.14 0.23 -0.04 -0.55 8.28 8.06 1npyA1 THR 102 HA 0.12 0.10 0.42 -0.75 4.39 4.27 1npyA1 THR 102 HB 0.05 0.06 0.16 -0.04 4.32 4.55 1npyA1 THR 102 HG23 0.03 0.01 -0.15 -0.04 1.22 1.08 1npyA1 ASP 103 H 0.11 0.07 -0.17 -0.55 8.40 7.86 1npyA1 ASP 103 HA 0.05 0.15 0.64 -0.75 4.63 4.71 1npyA1 ASP 103 HB2 0.09 -0.03 0.03 -0.04 2.71 2.77 1npyA1 ASP 103 HB3 0.06 0.05 -0.07 -0.04 2.70 2.69 1npyA1 TYR 104 H 0.21 0.10 -0.20 -0.55 8.29 7.86 1npyA1 TYR 104 HA 0.02 0.10 0.44 -0.75 4.56 4.36 1npyA1 TYR 104 HB2 0.04 -0.02 0.09 -0.04 3.06 3.13 1npyA1 TYR 104 HB3 0.06 0.11 0.16 -0.04 2.98 3.27 1npyA1 TYR 104 HD2 0.04 -0.04 -0.06 -0.04 7.15 7.05 1npyA1 TYR 104 HE2 0.04 0.04 -0.32 -0.04 6.85 6.57 1npyA1 ILE 105 H 0.18 0.31 -0.08 -0.55 8.25 8.12 1npyA1 ILE 105 HA -0.07 0.09 0.36 -0.75 4.18 3.81 1npyA1 ILE 105 HB 0.07 -0.03 0.08 -0.04 1.89 1.97 1npyA1 ILE 105 HG12 0.20 0.06 -0.01 -0.04 1.49 1.70 1npyA1 ILE 105 HG13 0.29 0.06 0.05 -0.04 1.21 1.57 1npyA1 ILE 105 HG23 0.03 0.02 -0.12 -0.04 0.93 0.83 1npyA1 ILE 105 HD13 0.15 -0.03 -0.12 -0.04 0.88 0.84 1npyA1 ALA 106 H 0.01 0.53 -0.29 -0.55 8.40 8.10 1npyA1 ALA 106 HA -0.02 0.03 0.35 -0.75 4.34 3.94 1npyA1 ALA 106 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 1npyA1 ILE 107 H -0.08 0.43 -0.32 -0.55 8.25 7.73 1npyA1 ILE 107 HA 0.02 -0.01 0.25 -0.75 4.18 3.68 1npyA1 ILE 107 HB -0.13 0.11 0.06 -0.04 1.89 1.88 1npyA1 ILE 107 HG12 0.12 -0.05 -0.09 -0.04 1.49 1.43 1npyA1 ILE 107 HG13 0.05 -0.03 -0.06 -0.04 1.21 1.13 1npyA1 ILE 107 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.69 1npyA1 ILE 107 HD13 0.01 -0.02 -0.26 -0.04 0.88 0.56 1npyA1 VAL 108 H -0.30 0.52 -0.08 -0.55 8.24 7.83 1npyA1 VAL 108 HA -0.25 0.07 0.34 -0.75 4.13 3.54 1npyA1 VAL 108 HB -0.24 0.07 0.13 -0.04 2.12 2.05 1npyA1 VAL 108 HG13 -0.08 0.00 -0.15 -0.04 0.97 0.70 1npyA1 VAL 108 HG23 -0.60 0.05 0.02 -0.04 0.95 0.38 1npyA1 LYS 109 H -0.10 0.58 -0.18 -0.55 8.42 8.17 1npyA1 LYS 109 HA -0.06 0.05 0.56 -0.75 4.32 4.12 1npyA1 LYS 109 HB2 -0.04 0.06 0.10 -0.04 1.87 1.95 1npyA1 LYS 109 HB3 -0.04 -0.05 -0.02 -0.04 1.79 1.64 1npyA1 LYS 109 HG2 -0.03 -0.01 0.00 -0.04 1.46 1.38 1npyA1 LYS 109 HG3 -0.03 0.17 0.01 -0.04 1.46 1.56 1npyA1 LYS 109 HD2 -0.01 -0.05 -0.10 -0.04 1.69 1.49 1npyA1 LYS 109 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 1npyA1 LYS 109 HE2 0.01 -0.05 -0.07 -0.04 2.99 2.84 1npyA1 LYS 109 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 1npyA1 LEU 110 H -0.07 0.57 -0.14 -0.55 8.37 8.19 1npyA1 LEU 110 HA -0.01 0.01 0.55 -0.75 4.35 4.15 1npyA1 LEU 110 HB2 -0.11 0.09 0.09 -0.04 1.64 1.68 1npyA1 LEU 110 HB3 -0.19 -0.06 -0.04 -0.04 1.64 1.32 1npyA1 LEU 110 HG -0.03 0.09 -0.01 -0.04 1.64 1.65 1npyA1 LEU 110 HD13 -0.03 -0.03 -0.22 -0.04 0.93 0.61 1npyA1 LEU 110 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 1npyA1 ILE 111 H -0.14 0.58 -0.16 -0.55 8.25 7.98 1npyA1 ILE 111 HA -0.08 -0.03 0.32 -0.75 4.18 3.64 1npyA1 ILE 111 HB -0.20 0.16 0.12 -0.04 1.89 1.94 1npyA1 ILE 111 HG12 -0.66 -0.06 -0.09 -0.04 1.49 0.64 1npyA1 ILE 111 HG13 -0.38 0.00 -0.05 -0.04 1.21 0.74 1npyA1 ILE 111 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.70 1npyA1 ILE 111 HD13 -1.21 -0.01 -0.27 -0.04 0.88 -0.65 1npyA1 GLU 112 H -0.06 0.44 -0.21 -0.55 8.60 8.23 1npyA1 GLU 112 HA 0.01 0.06 0.48 -0.75 4.29 4.10 1npyA1 GLU 112 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 1npyA1 GLU 112 HB3 -0.05 0.09 0.17 -0.04 1.99 2.16 1npyA1 GLU 112 HG2 -0.04 -0.00 -0.21 -0.04 2.34 2.04 1npyA1 GLU 112 HG3 0.03 -0.01 0.04 -0.04 2.34 2.35 1npyA1 LYS 113 H -0.10 0.61 -0.04 -0.55 8.42 8.33 1npyA1 LYS 113 HA -0.30 -0.00 0.34 -0.75 4.32 3.61 1npyA1 LYS 113 HB2 -0.14 0.02 0.12 -0.04 1.87 1.83 1npyA1 LYS 113 HB3 -0.13 0.00 0.17 -0.04 1.79 1.79 1npyA1 LYS 113 HG2 -0.62 0.03 -0.22 -0.04 1.46 0.61 1npyA1 LYS 113 HG3 -0.28 -0.02 0.05 -0.04 1.46 1.17 1npyA1 LYS 113 HD2 -0.14 -0.03 -0.02 -0.04 1.69 1.47 1npyA1 LYS 113 HD3 -0.15 -0.04 -0.03 -0.04 1.68 1.43 1npyA1 LYS 113 HE2 -0.36 0.00 -0.03 -0.04 2.99 2.56 1npyA1 LYS 113 HE3 -0.24 0.02 -0.02 -0.04 2.99 2.71 1npyA1 TYR 114 H -0.00 0.55 -0.28 -0.55 8.29 8.00 1npyA1 TYR 114 HA -0.15 0.08 0.54 -0.75 4.56 4.27 1npyA1 TYR 114 HB2 -0.13 0.15 0.03 -0.04 3.06 3.07 1npyA1 TYR 114 HB3 -0.07 -0.05 0.04 -0.04 2.98 2.86 1npyA1 TYR 114 HD2 -0.14 0.11 0.02 -0.04 7.15 7.10 1npyA1 TYR 114 HE2 -0.12 -0.04 0.01 -0.04 6.85 6.66 1npyA1 HIS 115 H -0.29 0.47 -0.61 -0.55 8.41 7.44 1npyA1 HIS 115 HA 0.05 0.05 0.33 -0.75 4.63 4.31 1npyA1 HIS 115 HB2 0.03 0.06 -0.04 -0.04 3.26 3.28 1npyA1 HIS 115 HB3 0.03 -0.09 0.13 -0.04 3.20 3.23 1npyA1 HIS 115 HD2 -0.03 -0.05 -0.10 -0.04 6.97 6.75 1npyA1 HIS 115 HE1 -0.02 -0.09 0.01 -0.04 7.75 7.60 1npyA1 LEU 116 H 0.15 0.46 -0.11 -0.55 8.37 8.33 1npyA1 LEU 116 HA 0.19 0.05 0.40 -0.75 4.35 4.23 1npyA1 LEU 116 HB2 0.37 -0.01 -0.06 -0.04 1.64 1.90 1npyA1 LEU 116 HB3 0.42 -0.04 -0.10 -0.04 1.64 1.88 1npyA1 LEU 116 HG 0.11 0.12 -0.03 -0.04 1.64 1.80 1npyA1 LEU 116 HD13 0.13 -0.04 -0.13 -0.04 0.93 0.85 1npyA1 LEU 116 HD23 0.11 0.03 -0.16 -0.04 0.89 0.83 1npyA1 ASN 117 H 0.18 0.10 0.13 -0.55 8.53 8.39 1npyA1 ASN 117 HA 0.00 0.10 0.42 -0.75 4.76 4.54 1npyA1 ASN 117 HB2 0.05 0.14 0.13 -0.04 2.88 3.15 1npyA1 ASN 117 HB3 0.05 -0.05 0.22 -0.04 2.79 2.97 1npyA1 ASN 117 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.96 1npyA1 ASN 117 HD22 0.01 0.05 0.01 -0.04 7.74 7.76 1npyA1 LYS 118 H -0.25 0.24 0.17 -0.55 8.42 8.03 1npyA1 LYS 118 HA -2.57 0.08 0.28 -0.75 4.32 1.36 1npyA1 LYS 118 HB2 -0.51 0.12 -0.18 -0.04 1.87 1.26 1npyA1 LYS 118 HB3 -0.42 0.12 0.06 -0.04 1.79 1.52 1npyA1 LYS 118 HG2 -0.15 -0.10 0.06 -0.04 1.46 1.22 1npyA1 LYS 118 HG3 -0.18 -0.02 -0.21 -0.04 1.46 1.01 1npyA1 LYS 118 HD2 -0.06 0.16 0.04 -0.04 1.69 1.79 1npyA1 LYS 118 HD3 -0.04 0.02 0.03 -0.04 1.68 1.65 1npyA1 LYS 118 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1npyA1 LYS 118 HE3 -0.03 -0.05 -0.00 -0.04 2.99 2.87 1npyA1 ASN 119 H -0.18 -0.01 -0.46 -0.55 8.53 7.34 1npyA1 ASN 119 HA -0.09 0.15 0.71 -0.75 4.76 4.78 1npyA1 ASN 119 HB2 -0.05 -0.03 -0.01 -0.04 2.88 2.75 1npyA1 ASN 119 HB3 -0.04 -0.00 0.09 -0.04 2.79 2.80 1npyA1 ASN 119 HD21 -0.04 0.02 -0.01 -0.04 7.03 6.96 1npyA1 ASN 119 HD22 -0.04 -0.01 -0.00 -0.04 7.74 7.65 1npyA1 ALA 120 H -0.08 0.54 -0.22 -0.55 8.40 8.09 1npyA1 ALA 120 HA 0.01 0.02 0.56 -0.75 4.34 4.18 1npyA1 ALA 120 HB3 0.10 -0.01 0.05 -0.04 1.41 1.52 1npyA1 LYS 121 H 0.01 0.04 0.21 -0.55 8.42 8.13 1npyA1 LYS 121 HA 0.02 0.31 0.68 -0.75 4.32 4.58 1npyA1 LYS 121 HB2 -0.01 -0.19 0.22 -0.04 1.87 1.85 1npyA1 LYS 121 HB3 -0.01 0.09 0.08 -0.04 1.79 1.92 1npyA1 LYS 121 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 1npyA1 LYS 121 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 1npyA1 LYS 121 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 1npyA1 LYS 121 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 1npyA1 LYS 121 HE2 -0.02 0.17 -0.07 -0.04 2.99 3.03 1npyA1 LYS 121 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1npyA1 VAL 122 H -0.05 0.80 0.46 -0.55 8.24 8.89 1npyA1 VAL 122 HA -0.11 0.19 1.03 -0.75 4.13 4.49 1npyA1 VAL 122 HB -0.33 -0.03 0.14 -0.04 2.12 1.86 1npyA1 VAL 122 HG13 -0.65 -0.03 -0.21 -0.04 0.97 0.04 1npyA1 VAL 122 HG23 -0.21 0.05 -0.14 -0.04 0.95 0.61 1npyA1 ILE 123 H -0.07 0.64 0.32 -0.55 8.25 8.59 1npyA1 ILE 123 HA -0.03 0.26 0.84 -0.75 4.18 4.50 1npyA1 ILE 123 HB 0.12 -0.05 0.07 -0.04 1.89 1.99 1npyA1 ILE 123 HG12 0.02 0.05 -0.02 -0.04 1.49 1.50 1npyA1 ILE 123 HG13 0.06 -0.03 -0.40 -0.04 1.21 0.80 1npyA1 ILE 123 HG23 0.15 -0.02 -0.23 -0.04 0.93 0.78 1npyA1 ILE 123 HD13 0.21 -0.01 -0.21 -0.04 0.88 0.84 1npyA1 VAL 124 H -0.02 0.65 0.28 -0.55 8.24 8.60 1npyA1 VAL 124 HA 0.08 0.18 0.98 -0.75 4.13 4.61 1npyA1 VAL 124 HB -0.02 0.02 0.15 -0.04 2.12 2.23 1npyA1 VAL 124 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 1npyA1 VAL 124 HG23 -0.14 0.00 -0.15 -0.04 0.95 0.62 1npyA1 HIS 125 H 0.23 0.73 0.35 -0.55 8.41 9.17 1npyA1 HIS 125 HA -0.14 0.35 1.03 -0.75 4.63 5.11 1npyA1 HIS 125 HB2 -0.61 0.06 0.10 -0.04 3.26 2.77 1npyA1 HIS 125 HB3 -0.39 -0.16 0.32 -0.04 3.20 2.93 1npyA1 HIS 125 HD2 -0.59 0.18 0.06 -0.04 6.97 6.58 1npyA1 HIS 125 HE1 -0.33 0.01 0.01 -0.04 7.75 7.40 1npyA1 GLY 126 H 0.03 0.66 0.22 -0.55 8.43 8.79 1npyA1 GLY 126 HA2 -0.11 -0.12 0.34 -0.51 4.01 3.61 1npyA1 GLY 126 HA3 -0.11 0.11 0.69 -0.51 4.01 4.19 1npyA1 SER 127 H -0.03 -0.00 0.17 -0.55 8.46 8.05 1npyA1 SER 127 HA 0.04 0.30 0.78 -0.75 4.49 4.86 1npyA1 SER 127 HB2 0.05 0.07 -0.08 -0.04 3.95 3.96 1npyA1 SER 127 HB3 0.06 0.05 -0.21 -0.04 3.93 3.78 1npyA1 GLY 128 H -0.02 0.07 0.15 -0.55 8.43 8.08 1npyA1 GLY 128 HA2 0.01 0.28 0.80 -0.51 4.01 4.59 1npyA1 GLY 128 HA3 -0.01 0.02 0.31 -0.51 4.01 3.82 1npyA1 GLY 129 H -0.01 0.18 0.16 -0.55 8.43 8.21 1npyA1 GLY 129 HA2 -0.01 0.07 0.37 -0.51 4.01 3.93 1npyA1 GLY 129 HA3 -0.02 0.07 0.49 -0.51 4.01 4.04 1npyA1 MET 130 H -0.02 0.24 0.24 -0.55 8.47 8.38 1npyA1 MET 130 HA 0.01 0.08 0.34 -0.75 4.52 4.20 1npyA1 MET 130 HB2 -0.04 0.07 0.07 -0.04 2.15 2.21 1npyA1 MET 130 HB3 -0.02 0.00 0.07 -0.04 2.03 2.04 1npyA1 MET 130 HG2 -0.01 -0.09 -0.06 -0.04 2.63 2.44 1npyA1 MET 130 HG3 -0.02 0.08 0.01 -0.04 2.56 2.59 1npyA1 MET 130 HE3 0.00 0.03 -0.03 -0.04 2.10 2.06 1npyA1 ALA 131 H -0.00 0.48 -0.68 -0.55 8.40 7.65 1npyA1 ALA 131 HA -0.02 0.04 0.18 -0.75 4.34 3.79 1npyA1 ALA 131 HB3 0.02 0.03 -0.33 -0.04 1.41 1.08 1npyA1 LYS 132 H 0.04 0.15 -0.34 -0.55 8.42 7.72 1npyA1 LYS 132 HA 0.02 0.12 0.30 -0.75 4.32 4.01 1npyA1 LYS 132 HB2 0.09 -0.02 0.02 -0.04 1.87 1.93 1npyA1 LYS 132 HB3 0.08 -0.02 0.01 -0.04 1.79 1.82 1npyA1 LYS 132 HG2 0.19 0.05 -0.04 -0.04 1.46 1.62 1npyA1 LYS 132 HG3 0.24 0.01 0.00 -0.04 1.46 1.68 1npyA1 LYS 132 HD2 0.15 -0.08 -0.02 -0.04 1.69 1.71 1npyA1 LYS 132 HD3 0.12 0.06 -0.00 -0.04 1.68 1.81 1npyA1 LYS 132 HE2 0.16 0.02 -0.04 -0.04 2.99 3.09 1npyA1 LYS 132 HE3 0.17 -0.02 -0.04 -0.04 2.99 3.05 1npyA1 ALA 133 H 0.05 0.06 -0.31 -0.55 8.40 7.65 1npyA1 ALA 133 HA 0.16 0.08 0.25 -0.75 4.34 4.07 1npyA1 ALA 133 HB3 0.09 0.00 -0.06 -0.04 1.41 1.40 1npyA1 VAL 134 H 0.01 0.53 -0.21 -0.55 8.24 8.02 1npyA1 VAL 134 HA 0.01 0.00 0.35 -0.75 4.13 3.74 1npyA1 VAL 134 HB -0.02 0.07 0.04 -0.04 2.12 2.17 1npyA1 VAL 134 HG13 0.10 0.00 -0.25 -0.04 0.97 0.78 1npyA1 VAL 134 HG23 -0.12 -0.00 -0.09 -0.04 0.95 0.70 1npyA1 VAL 135 H -0.01 0.68 -0.08 -0.55 8.24 8.27 1npyA1 VAL 135 HA 0.07 0.01 0.29 -0.75 4.13 3.75 1npyA1 VAL 135 HB -0.18 0.06 0.07 -0.04 2.12 2.02 1npyA1 VAL 135 HG13 0.09 0.01 -0.17 -0.04 0.97 0.86 1npyA1 VAL 135 HG23 0.01 0.00 -0.07 -0.04 0.95 0.86 1npyA1 ALA 136 H -0.19 0.60 -0.17 -0.55 8.40 8.09 1npyA1 ALA 136 HA -0.28 0.10 0.44 -0.75 4.34 3.85 1npyA1 ALA 136 HB3 -0.03 0.00 0.00 -0.04 1.41 1.34 1npyA1 ALA 137 H 0.06 0.50 -0.21 -0.55 8.40 8.20 1npyA1 ALA 137 HA -0.11 0.02 0.47 -0.75 4.34 3.96 1npyA1 ALA 137 HB3 -0.30 -0.01 0.02 -0.04 1.41 1.08 1npyA1 PHE 138 H 0.10 0.56 -0.17 -0.55 8.34 8.27 1npyA1 PHE 138 HA -0.23 0.04 0.43 -0.75 4.62 4.11 1npyA1 PHE 138 HB2 -0.09 0.10 0.07 -0.04 3.15 3.19 1npyA1 PHE 138 HB3 -0.16 0.02 -0.08 -0.04 3.06 2.79 1npyA1 PHE 138 HD2 -1.17 0.13 -0.11 -0.04 7.28 6.09 1npyA1 PHE 138 HE2 -0.35 -0.04 -0.15 -0.04 7.38 6.79 1npyA1 PHE 138 HZ 0.03 -0.04 -0.16 -0.04 7.32 7.11 1npyA1 LYS 139 H 0.24 0.42 -0.22 -0.55 8.42 8.30 1npyA1 LYS 139 HA 0.36 0.21 0.30 -0.75 4.32 4.44 1npyA1 LYS 139 HB2 0.18 0.05 0.13 -0.04 1.87 2.19 1npyA1 LYS 139 HB3 0.16 0.00 0.19 -0.04 1.79 2.10 1npyA1 LYS 139 HG2 0.13 -0.03 0.03 -0.04 1.46 1.54 1npyA1 LYS 139 HG3 0.10 -0.08 -0.14 -0.04 1.46 1.30 1npyA1 LYS 139 HD2 0.01 0.04 0.09 -0.04 1.69 1.78 1npyA1 LYS 139 HD3 -0.59 0.13 0.08 -0.04 1.68 1.25 1npyA1 LYS 139 HE2 -0.09 -0.05 0.04 -0.04 2.99 2.85 1npyA1 LYS 139 HE3 -0.18 0.22 0.03 -0.04 2.99 3.02 1npyA1 ASN 140 H 0.17 0.60 -0.12 -0.55 8.53 8.63 1npyA1 ASN 140 HA 0.14 0.09 0.46 -0.75 4.76 4.70 1npyA1 ASN 140 HB2 0.24 0.04 0.09 -0.04 2.88 3.21 1npyA1 ASN 140 HB3 0.18 -0.08 0.11 -0.04 2.79 2.96 1npyA1 ASN 140 HD21 0.13 -0.02 0.00 -0.04 7.03 7.10 1npyA1 ASN 140 HD22 0.33 -0.09 -0.04 -0.04 7.74 7.90 1npyA1 SER 141 H 0.16 0.30 -0.64 -0.55 8.46 7.74 1npyA1 SER 141 HA 0.13 0.08 0.80 -0.75 4.49 4.75 1npyA1 SER 141 HB2 0.17 0.07 0.06 -0.04 3.95 4.21 1npyA1 SER 141 HB3 0.25 -0.08 0.10 -0.04 3.93 4.16 1npyA1 GLY 142 H 0.24 0.47 -0.28 -0.55 8.43 8.31 1npyA1 GLY 142 HA2 0.14 0.04 0.21 -0.51 4.01 3.89 1npyA1 GLY 142 HA3 0.11 0.01 0.25 -0.51 4.01 3.86 1npyA1 PHE 143 H 0.59 0.46 0.00 -0.55 8.34 8.84 1npyA1 PHE 143 HA 0.14 0.24 0.70 -0.75 4.62 4.94 1npyA1 PHE 143 HB2 0.31 -0.01 -0.07 -0.04 3.15 3.34 1npyA1 PHE 143 HB3 0.13 -0.05 -0.12 -0.04 3.06 2.98 1npyA1 PHE 143 HD2 0.14 0.09 -0.18 -0.04 7.28 7.29 1npyA1 PHE 143 HE2 0.15 0.02 -0.21 -0.04 7.38 7.29 1npyA1 PHE 143 HZ 0.20 -0.05 -0.54 -0.04 7.32 6.88 1npyA1 GLU 144 H 0.14 0.24 0.24 -0.55 8.60 8.67 1npyA1 GLU 144 HA 0.34 0.25 0.88 -0.75 4.29 5.00 1npyA1 GLU 144 HB2 0.09 -0.02 0.10 -0.04 2.09 2.23 1npyA1 GLU 144 HB3 0.12 -0.02 0.13 -0.04 1.99 2.18 1npyA1 GLU 144 HG2 0.10 0.13 -0.19 -0.04 2.34 2.34 1npyA1 GLU 144 HG3 0.07 -0.06 -0.00 -0.04 2.34 2.30 1npyA1 LYS 145 H 0.16 0.19 -0.04 -0.55 8.42 8.18 1npyA1 LYS 145 HA 0.09 0.19 0.81 -0.75 4.32 4.65 1npyA1 LYS 145 HB2 0.05 0.15 0.05 -0.04 1.87 2.08 1npyA1 LYS 145 HB3 0.03 -0.07 0.06 -0.04 1.79 1.77 1npyA1 LYS 145 HG2 0.06 0.08 -0.19 -0.04 1.46 1.37 1npyA1 LYS 145 HG3 0.05 -0.02 -0.10 -0.04 1.46 1.35 1npyA1 LYS 145 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 1npyA1 LYS 145 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1npyA1 LYS 145 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1npyA1 LYS 145 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1npyA1 LEU 146 H -0.05 0.39 0.11 -0.55 8.37 8.27 1npyA1 LEU 146 HA -0.22 0.28 0.92 -0.75 4.35 4.57 1npyA1 LEU 146 HB2 -0.52 0.02 -0.31 -0.04 1.64 0.80 1npyA1 LEU 146 HB3 -1.88 0.06 -0.09 -0.04 1.64 -0.31 1npyA1 LEU 146 HG -0.39 -0.01 -0.11 -0.04 1.64 1.09 1npyA1 LEU 146 HD13 -0.49 0.00 -0.15 -0.04 0.93 0.26 1npyA1 LEU 146 HD23 -0.40 -0.02 -0.36 -0.04 0.89 0.06 1npyA1 LYS 147 H -0.13 0.55 0.35 -0.55 8.42 8.63 1npyA1 LYS 147 HA -0.01 0.31 1.01 -0.75 4.32 4.88 1npyA1 LYS 147 HB2 -0.03 -0.05 0.05 -0.04 1.87 1.80 1npyA1 LYS 147 HB3 -0.03 -0.03 -0.10 -0.04 1.79 1.59 1npyA1 LYS 147 HG2 0.01 0.03 -0.10 -0.04 1.46 1.35 1npyA1 LYS 147 HG3 -0.02 -0.03 -0.34 -0.04 1.46 1.03 1npyA1 LYS 147 HD2 -0.01 -0.01 -0.10 -0.04 1.69 1.53 1npyA1 LYS 147 HD3 -0.02 -0.02 -0.12 -0.04 1.68 1.48 1npyA1 LYS 147 HE2 0.01 0.01 -0.07 -0.04 2.99 2.89 1npyA1 LYS 147 HE3 0.00 0.01 -0.09 -0.04 2.99 2.87 1npyA1 ILE 148 H 0.06 0.70 0.38 -0.55 8.25 8.84 1npyA1 ILE 148 HA 0.05 0.18 0.94 -0.75 4.18 4.59 1npyA1 ILE 148 HB 0.20 0.03 0.17 -0.04 1.89 2.24 1npyA1 ILE 148 HG12 0.10 -0.03 -0.07 -0.04 1.49 1.44 1npyA1 ILE 148 HG13 0.03 0.00 -0.16 -0.04 1.21 1.04 1npyA1 ILE 148 HG23 0.16 -0.01 -0.11 -0.04 0.93 0.93 1npyA1 ILE 148 HD13 0.17 0.02 -0.22 -0.04 0.88 0.80 1npyA1 TYR 149 H 0.11 0.76 0.32 -0.55 8.29 8.93 1npyA1 TYR 149 HA -0.25 0.38 0.89 -0.75 4.56 4.83 1npyA1 TYR 149 HB2 -0.20 0.03 -0.08 -0.04 3.06 2.77 1npyA1 TYR 149 HB3 -0.20 0.02 0.10 -0.04 2.98 2.86 1npyA1 TYR 149 HD2 -0.59 0.12 -0.16 -0.04 7.15 6.48 1npyA1 TYR 149 HE2 -0.64 0.13 -0.16 -0.04 6.85 6.13 1npyA1 ALA 150 H -0.01 0.54 0.17 -0.55 8.40 8.56 1npyA1 ALA 150 HA -0.16 0.04 0.76 -0.75 4.34 4.22 1npyA1 ALA 150 HB3 0.11 -0.00 -0.25 -0.04 1.41 1.22 1npyA1 ARG 151 H -0.08 0.06 0.12 -0.55 8.46 8.01 1npyA1 ARG 151 HA 0.01 0.25 0.67 -0.75 4.34 4.51 1npyA1 ARG 151 HB2 -0.03 0.06 0.10 -0.04 1.90 2.00 1npyA1 ARG 151 HB3 -0.07 0.05 0.09 -0.04 1.80 1.82 1npyA1 ARG 151 HG2 -0.08 -0.10 0.12 -0.04 1.67 1.57 1npyA1 ARG 151 HG3 -0.04 0.00 -0.09 -0.04 1.67 1.51 1npyA1 ARG 151 HD2 -0.04 0.05 -0.00 -0.04 3.22 3.19 1npyA1 ARG 151 HD3 -0.07 0.04 0.02 -0.04 3.22 3.18 1npyA1 ASN 152 H -0.00 0.01 -0.08 -0.55 8.53 7.91 1npyA1 ASN 152 HA -0.01 0.16 0.75 -0.75 4.76 4.91 1npyA1 ASN 152 HB2 -0.02 0.04 0.10 -0.04 2.88 2.96 1npyA1 ASN 152 HB3 -0.01 -0.04 0.13 -0.04 2.79 2.84 1npyA1 ASN 152 HD21 -0.02 0.07 0.02 -0.04 7.03 7.06 1npyA1 ASN 152 HD22 -0.02 0.02 0.02 -0.04 7.74 7.73 1npyA1 VAL 153 H -0.02 0.30 0.14 -0.55 8.24 8.11 1npyA1 VAL 153 HA -0.28 0.14 0.20 -0.75 4.13 3.44 1npyA1 VAL 153 HB -0.04 -0.03 0.14 -0.04 2.12 2.15 1npyA1 VAL 153 HG13 -0.10 0.02 -0.11 -0.04 0.97 0.74 1npyA1 VAL 153 HG23 0.10 0.06 0.06 -0.04 0.95 1.14 1npyA1 LYS 154 H -0.07 0.08 -0.08 -0.55 8.42 7.79 1npyA1 LYS 154 HA -0.10 0.16 0.32 -0.75 4.32 3.96 1npyA1 LYS 154 HB2 -0.05 -0.06 0.10 -0.04 1.87 1.82 1npyA1 LYS 154 HB3 -0.05 0.08 -0.03 -0.04 1.79 1.74 1npyA1 LYS 154 HG2 -0.05 0.06 0.01 -0.04 1.46 1.43 1npyA1 LYS 154 HG3 -0.04 -0.03 0.02 -0.04 1.46 1.37 1npyA1 LYS 154 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 1npyA1 LYS 154 HD3 -0.05 0.03 -0.00 -0.04 1.68 1.62 1npyA1 LYS 154 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.92 1npyA1 LYS 154 HE3 -0.03 0.02 0.00 -0.04 2.99 2.94 1npyA1 THR 155 H -0.04 0.00 -0.20 -0.55 8.28 7.49 1npyA1 THR 155 HA 0.08 0.13 0.47 -0.75 4.39 4.31 1npyA1 THR 155 HB 0.01 -0.03 0.03 -0.04 4.32 4.29 1npyA1 THR 155 HG23 0.08 0.02 -0.01 -0.04 1.22 1.28 1npyA1 GLY 156 H -0.08 0.55 -0.17 -0.55 8.43 8.18 1npyA1 GLY 156 HA2 0.09 0.02 0.41 -0.51 4.01 4.01 1npyA1 GLY 156 HA3 -0.09 0.10 0.19 -0.51 4.01 3.70 1npyA1 GLN 157 H -0.36 0.54 -0.20 -0.55 8.47 7.91 1npyA1 GLN 157 HA -0.05 0.01 0.37 -0.75 4.36 3.94 1npyA1 GLN 157 HB2 -0.15 0.08 0.20 -0.04 2.15 2.24 1npyA1 GLN 157 HB3 -0.04 -0.01 0.02 -0.04 2.02 1.95 1npyA1 GLN 157 HG2 -0.07 -0.01 0.04 -0.04 2.40 2.32 1npyA1 GLN 157 HG3 -0.74 -0.01 0.05 -0.04 2.39 1.64 1npyA1 GLN 157 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.88 1npyA1 GLN 157 HE22 0.05 0.01 -0.01 -0.04 7.69 7.70 1npyA1 TYR 158 H 0.09 0.44 -0.21 -0.55 8.29 8.06 1npyA1 TYR 158 HA -0.02 0.03 0.39 -0.75 4.56 4.22 1npyA1 TYR 158 HB2 -0.03 0.01 0.13 -0.04 3.06 3.12 1npyA1 TYR 158 HB3 -0.01 0.06 0.22 -0.04 2.98 3.21 1npyA1 TYR 158 HD2 -0.00 -0.01 0.00 -0.04 7.15 7.10 1npyA1 TYR 158 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 1npyA1 LEU 159 H 0.08 0.53 -0.13 -0.55 8.37 8.31 1npyA1 LEU 159 HA -0.14 0.03 0.38 -0.75 4.35 3.86 1npyA1 LEU 159 HB2 0.11 0.11 0.14 -0.04 1.64 1.96 1npyA1 LEU 159 HB3 0.15 -0.02 -0.10 -0.04 1.64 1.63 1npyA1 LEU 159 HG 0.15 0.08 0.05 -0.04 1.64 1.88 1npyA1 LEU 159 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.88 1npyA1 LEU 159 HD23 0.12 -0.01 -0.04 -0.04 0.89 0.92 1npyA1 ALA 160 H 0.11 0.49 -0.18 -0.55 8.40 8.27 1npyA1 ALA 160 HA 0.24 -0.01 0.35 -0.75 4.34 4.16 1npyA1 ALA 160 HB3 0.18 0.07 -0.28 -0.04 1.41 1.34 1npyA1 ALA 161 H 0.01 0.60 -0.13 -0.55 8.40 8.34 1npyA1 ALA 161 HA 0.00 0.06 0.44 -0.75 4.34 4.08 1npyA1 ALA 161 HB3 0.00 -0.01 0.13 -0.04 1.41 1.49 1npyA1 LEU 162 H -0.23 0.52 -0.18 -0.55 8.37 7.94 1npyA1 LEU 162 HA -0.28 -0.01 0.19 -0.75 4.35 3.50 1npyA1 LEU 162 HB2 -0.77 0.01 0.09 -0.04 1.64 0.93 1npyA1 LEU 162 HB3 -0.57 0.03 0.12 -0.04 1.64 1.18 1npyA1 LEU 162 HG -0.84 0.05 -0.11 -0.04 1.64 0.70 1npyA1 LEU 162 HD13 -0.22 -0.02 0.01 -0.04 0.93 0.66 1npyA1 LEU 162 HD23 -0.40 -0.03 -0.05 -0.04 0.89 0.37 1npyA1 TYR 163 H -0.04 0.41 -0.16 -0.55 8.29 7.95 1npyA1 TYR 163 HA -0.13 0.19 0.87 -0.75 4.56 4.73 1npyA1 TYR 163 HB2 0.03 0.02 0.03 -0.04 3.06 3.10 1npyA1 TYR 163 HB3 -0.19 0.00 0.09 -0.04 2.98 2.84 1npyA1 TYR 163 HD2 -0.02 0.11 0.01 -0.04 7.15 7.22 1npyA1 TYR 163 HE2 -0.02 -0.03 0.00 -0.04 6.85 6.77 1npyA1 GLY 164 H -0.08 0.30 -0.35 -0.55 8.43 7.75 1npyA1 GLY 164 HA2 -0.04 -0.02 0.36 -0.51 4.01 3.80 1npyA1 GLY 164 HA3 -0.12 -0.00 0.49 -0.51 4.01 3.87 1npyA1 TYR 165 H 0.11 0.52 0.02 -0.55 8.29 8.40 1npyA1 TYR 165 HA 0.07 0.21 0.86 -0.75 4.56 4.94 1npyA1 TYR 165 HB2 0.10 -0.10 -0.02 -0.04 3.06 3.00 1npyA1 TYR 165 HB3 0.07 0.02 0.13 -0.04 2.98 3.16 1npyA1 TYR 165 HD2 0.09 -0.01 -0.03 -0.04 7.15 7.16 1npyA1 TYR 165 HE2 0.09 0.02 -0.13 -0.04 6.85 6.79 1npyA1 ALA 166 H 0.18 0.42 0.34 -0.55 8.40 8.79 1npyA1 ALA 166 HA 0.14 0.18 1.00 -0.75 4.34 4.90 1npyA1 ALA 166 HB3 0.08 0.02 0.04 -0.04 1.41 1.51 1npyA1 TYR 167 H 0.20 0.20 0.20 -0.55 8.29 8.34 1npyA1 TYR 167 HA 0.06 0.23 0.99 -0.75 4.56 5.08 1npyA1 TYR 167 HB2 0.06 0.07 -0.15 -0.04 3.06 3.00 1npyA1 TYR 167 HB3 0.05 -0.02 0.08 -0.04 2.98 3.05 1npyA1 TYR 167 HD2 0.05 0.02 -0.15 -0.04 7.15 7.02 1npyA1 TYR 167 HE2 0.03 -0.09 -0.12 -0.04 6.85 6.63 1npyA1 ILE 168 H -0.53 0.75 0.34 -0.55 8.25 8.27 1npyA1 ILE 168 HA -0.32 0.12 0.83 -0.75 4.18 4.06 1npyA1 ILE 168 HB -0.19 0.03 0.10 -0.04 1.89 1.80 1npyA1 ILE 168 HG12 -0.13 0.04 -0.22 -0.04 1.49 1.14 1npyA1 ILE 168 HG13 -0.15 -0.14 -0.09 -0.04 1.21 0.79 1npyA1 ILE 168 HG23 -0.09 0.01 -0.21 -0.04 0.93 0.61 1npyA1 ILE 168 HD13 -0.17 0.05 -0.15 -0.04 0.88 0.57 1npyA1 ASN 169 H -0.19 0.18 0.16 -0.55 8.53 8.14 1npyA1 ASN 169 HA -0.07 0.20 0.82 -0.75 4.76 4.96 1npyA1 ASN 169 HB2 0.15 0.00 0.08 -0.04 2.88 3.06 1npyA1 ASN 169 HB3 0.03 0.01 0.08 -0.04 2.79 2.87 1npyA1 ASN 169 HD21 0.10 -0.03 0.12 -0.04 7.03 7.19 1npyA1 ASN 169 HD22 0.27 0.11 0.11 -0.04 7.74 8.19 1npyA1 SER 170 H -0.13 0.19 -0.02 -0.55 8.46 7.95 1npyA1 SER 170 HA -0.12 0.11 0.30 -0.75 4.49 4.02 1npyA1 SER 170 HB2 -0.11 -0.11 0.13 -0.04 3.95 3.82 1npyA1 SER 170 HB3 -0.02 0.18 0.01 -0.04 3.93 4.05 1npyA1 LEU 171 H -0.42 0.13 0.09 -0.55 8.37 7.63 1npyA1 LEU 171 HA -0.38 0.25 0.64 -0.75 4.35 4.11 1npyA1 LEU 171 HB2 -0.43 -0.03 0.06 -0.04 1.64 1.20 1npyA1 LEU 171 HB3 -0.54 0.06 0.10 -0.04 1.64 1.22 1npyA1 LEU 171 HG -1.68 -0.08 -0.11 -0.04 1.64 -0.27 1npyA1 LEU 171 HD13 -0.78 0.01 -0.01 -0.04 0.93 0.10 1npyA1 LEU 171 HD23 -0.87 0.04 -0.14 -0.04 0.89 -0.13 1npyA1 GLU 172 H -0.12 0.00 -0.29 -0.55 8.60 7.66 1npyA1 GLU 172 HA -0.01 0.01 0.30 -0.75 4.29 3.83 1npyA1 GLU 172 HB2 -0.03 0.05 -0.01 -0.04 2.09 2.06 1npyA1 GLU 172 HB3 -0.02 0.04 0.04 -0.04 1.99 2.00 1npyA1 GLU 172 HG2 -0.06 -0.06 -0.00 -0.04 2.34 2.18 1npyA1 GLU 172 HG3 -0.03 0.06 -0.00 -0.04 2.34 2.33 1npyA1 ASN 173 H 0.02 0.11 0.17 -0.55 8.53 8.28 1npyA1 ASN 173 HA 0.00 -0.00 0.32 -0.75 4.76 4.32 1npyA1 ASN 173 HB2 -0.01 0.25 0.06 -0.04 2.88 3.13 1npyA1 ASN 173 HB3 -0.01 -0.00 0.13 -0.04 2.79 2.87 1npyA1 ASN 173 HD21 -0.01 -0.03 -0.06 -0.04 7.03 6.90 1npyA1 ASN 173 HD22 -0.01 0.04 -0.07 -0.04 7.74 7.66 1npyA1 GLN 174 H 0.08 0.33 -0.40 -0.55 8.47 7.94 1npyA1 GLN 174 HA 0.02 0.08 0.43 -0.75 4.36 4.14 1npyA1 GLN 174 HB2 0.29 0.01 -0.01 -0.04 2.15 2.39 1npyA1 GLN 174 HB3 0.16 0.03 -0.08 -0.04 2.02 2.09 1npyA1 GLN 174 HG2 -0.02 0.18 -0.38 -0.04 2.40 2.14 1npyA1 GLN 174 HG3 -0.07 -0.06 -0.08 -0.04 2.39 2.14 1npyA1 GLN 174 HE21 -0.02 -0.03 -0.07 -0.04 6.97 6.80 1npyA1 GLN 174 HE22 -0.04 0.06 -0.07 -0.04 7.69 7.60 1npyA1 GLN 175 H -0.03 0.22 0.20 -0.55 8.47 8.31 1npyA1 GLN 175 HA -0.45 0.15 0.57 -0.75 4.36 3.87 1npyA1 GLN 175 HB2 -0.19 0.06 0.10 -0.04 2.15 2.09 1npyA1 GLN 175 HB3 -0.12 0.01 -0.03 -0.04 2.02 1.84 1npyA1 GLN 175 HG2 -0.06 -0.00 -0.03 -0.04 2.40 2.26 1npyA1 GLN 175 HG3 -0.07 -0.04 -0.22 -0.04 2.39 2.02 1npyA1 GLN 175 HE21 -0.06 0.04 -0.16 -0.04 6.97 6.75 1npyA1 GLN 175 HE22 -0.06 -0.10 -0.36 -0.04 7.69 7.12 1npyA1 ALA 176 H -0.29 0.38 0.07 -0.55 8.40 8.02 1npyA1 ALA 176 HA -0.04 0.04 0.43 -0.75 4.34 4.02 1npyA1 ALA 176 HB3 0.07 0.03 -0.26 -0.04 1.41 1.21 1npyA1 ASP 177 H -0.02 0.44 0.30 -0.55 8.40 8.58 1npyA1 ASP 177 HA -0.03 0.19 0.94 -0.75 4.63 4.96 1npyA1 ASP 177 HB2 0.03 0.08 0.15 -0.04 2.71 2.93 1npyA1 ASP 177 HB3 0.02 -0.01 0.13 -0.04 2.70 2.79 1npyA1 ILE 178 H -0.02 0.50 0.25 -0.55 8.25 8.44 1npyA1 ILE 178 HA 0.02 0.22 0.97 -0.75 4.18 4.63 1npyA1 ILE 178 HB -0.03 -0.00 0.09 -0.04 1.89 1.90 1npyA1 ILE 178 HG12 0.10 0.04 -0.10 -0.04 1.49 1.49 1npyA1 ILE 178 HG13 0.08 -0.10 -0.36 -0.04 1.21 0.79 1npyA1 ILE 178 HG23 0.08 -0.01 -0.23 -0.04 0.93 0.72 1npyA1 ILE 178 HD13 0.30 0.00 -0.14 -0.04 0.88 1.00 1npyA1 LEU 179 H -0.01 0.72 0.28 -0.55 8.37 8.81 1npyA1 LEU 179 HA -0.26 0.22 1.02 -0.75 4.35 4.57 1npyA1 LEU 179 HB2 -0.05 -0.05 0.15 -0.04 1.64 1.66 1npyA1 LEU 179 HB3 -1.82 -0.06 -0.03 -0.04 1.64 -0.31 1npyA1 LEU 179 HG -0.10 0.06 -0.23 -0.04 1.64 1.33 1npyA1 LEU 179 HD13 -0.10 0.02 -0.26 -0.04 0.93 0.54 1npyA1 LEU 179 HD23 -0.15 0.02 -0.26 -0.04 0.89 0.46 1npyA1 VAL 180 H 0.08 0.72 0.39 -0.55 8.24 8.88 1npyA1 VAL 180 HA 0.18 0.39 1.19 -0.75 4.13 5.13 1npyA1 VAL 180 HB -0.03 -0.09 0.10 -0.04 2.12 2.05 1npyA1 VAL 180 HG13 -0.38 -0.02 -0.18 -0.04 0.97 0.35 1npyA1 VAL 180 HG23 -0.02 0.04 -0.24 -0.04 0.95 0.68 1npyA1 ASN 181 H 0.25 0.67 0.44 -0.55 8.53 9.35 1npyA1 ASN 181 HA 0.03 0.18 1.10 -0.75 4.76 5.32 1npyA1 ASN 181 HB2 -0.06 0.02 0.08 -0.04 2.88 2.88 1npyA1 ASN 181 HB3 0.21 -0.08 0.32 -0.04 2.79 3.20 1npyA1 ASN 181 HD21 -0.07 0.20 -0.00 -0.04 7.03 7.12 1npyA1 ASN 181 HD22 0.06 -0.11 0.06 -0.04 7.74 7.71 1npyA1 VAL 182 H -0.09 0.78 0.35 -0.55 8.24 8.73 1npyA1 VAL 182 HA -0.07 0.11 0.77 -0.75 4.13 4.19 1npyA1 VAL 182 HB -0.06 -0.13 0.14 -0.04 2.12 2.03 1npyA1 VAL 182 HG13 -0.10 0.01 -0.29 -0.04 0.97 0.55 1npyA1 VAL 182 HG23 -0.04 -0.03 -0.21 -0.04 0.95 0.62 1npyA1 THR 183 H -0.19 0.09 0.14 -0.55 8.28 7.77 1npyA1 THR 183 HA -0.16 0.12 0.90 -0.75 4.39 4.49 1npyA1 THR 183 HB -0.27 -0.08 0.20 -0.04 4.32 4.13 1npyA1 THR 183 HG23 -0.70 0.05 -0.05 -0.04 1.22 0.48 1npyA1 SER 184 H -0.12 0.12 0.12 -0.55 8.46 8.04 1npyA1 SER 184 HA -0.06 0.20 0.69 -0.75 4.49 4.56 1npyA1 SER 184 HB2 -0.05 0.02 0.14 -0.04 3.95 4.01 1npyA1 SER 184 HB3 -0.06 0.03 0.10 -0.04 3.93 3.96 1npyA1 ILE 185 H -0.16 -0.04 -0.36 -0.55 8.25 7.14 1npyA1 ILE 185 HA -0.07 0.05 0.45 -0.75 4.18 3.85 1npyA1 ILE 185 HB -0.19 -0.07 -0.01 -0.04 1.89 1.58 1npyA1 ILE 185 HG12 -0.11 0.05 -0.05 -0.04 1.49 1.34 1npyA1 ILE 185 HG13 -0.19 -0.15 -0.01 -0.04 1.21 0.81 1npyA1 ILE 185 HG23 -0.06 0.04 -0.49 -0.04 0.93 0.38 1npyA1 ILE 185 HD13 -0.27 0.04 -0.06 -0.04 0.88 0.55 1npyA1 GLY 186 H -0.02 0.55 0.12 -0.55 8.43 8.54 1npyA1 GLY 186 HA2 0.02 0.32 0.47 -0.51 4.01 4.31 1npyA1 GLY 186 HA3 0.03 -0.03 0.72 -0.51 4.01 4.22 1npyA1 MET 187 H -0.02 0.35 -0.31 -0.55 8.47 7.94 1npyA1 MET 187 HA -0.01 0.17 0.40 -0.75 4.52 4.33 1npyA1 MET 187 HB2 -0.03 -0.03 0.15 -0.04 2.15 2.20 1npyA1 MET 187 HB3 -0.02 0.09 0.02 -0.04 2.03 2.08 1npyA1 MET 187 HG2 -0.02 -0.05 0.03 -0.04 2.63 2.55 1npyA1 MET 187 HG3 -0.03 0.03 -0.06 -0.04 2.56 2.45 1npyA1 MET 187 HE3 -0.03 0.01 0.02 -0.04 2.10 2.07 1npyA1 LYS 188 H -0.01 0.60 0.40 -0.55 8.42 8.86 1npyA1 LYS 188 HA -0.00 0.01 0.49 -0.75 4.32 4.07 1npyA1 LYS 188 HB2 -0.00 0.02 -0.05 -0.04 1.87 1.79 1npyA1 LYS 188 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.78 1npyA1 LYS 188 HG2 -0.00 -0.00 -0.21 -0.04 1.46 1.20 1npyA1 LYS 188 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.39 1npyA1 LYS 188 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 1npyA1 LYS 188 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 1npyA1 LYS 188 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1npyA1 LYS 188 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.88 1npyA1 GLY 189 H -0.01 0.14 0.20 -0.55 8.43 8.22 1npyA1 GLY 189 HA2 -0.01 0.01 0.37 -0.51 4.01 3.88 1npyA1 GLY 189 HA3 -0.01 0.11 0.47 -0.51 4.01 4.08 1npyA1 GLY 190 H -0.01 0.48 -0.54 -0.55 8.43 7.81 1npyA1 GLY 190 HA2 -0.02 0.11 0.66 -0.51 4.01 4.25 1npyA1 GLY 190 HA3 -0.02 -0.00 0.29 -0.51 4.01 3.76 1npyA1 LYS 191 H -0.02 0.16 0.16 -0.55 8.42 8.16 1npyA1 LYS 191 HA -0.02 0.17 0.48 -0.75 4.32 4.19 1npyA1 LYS 191 HB2 -0.02 0.05 0.13 -0.04 1.87 1.99 1npyA1 LYS 191 HB3 -0.02 0.06 0.14 -0.04 1.79 1.93 1npyA1 LYS 191 HG2 -0.03 -0.07 0.08 -0.04 1.46 1.40 1npyA1 LYS 191 HG3 -0.03 -0.00 -0.17 -0.04 1.46 1.22 1npyA1 LYS 191 HD2 -0.02 0.04 0.01 -0.04 1.69 1.67 1npyA1 LYS 191 HD3 -0.02 0.03 0.04 -0.04 1.68 1.69 1npyA1 LYS 191 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 1npyA1 LYS 191 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1npyA1 GLU 192 H -0.03 0.06 -0.39 -0.55 8.60 7.70 1npyA1 GLU 192 HA -0.03 0.27 0.83 -0.75 4.29 4.61 1npyA1 GLU 192 HB2 -0.05 0.04 -0.05 -0.04 2.09 1.99 1npyA1 GLU 192 HB3 -0.05 -0.07 0.15 -0.04 1.99 1.98 1npyA1 GLU 192 HG2 -0.04 0.10 -0.09 -0.04 2.34 2.27 1npyA1 GLU 192 HG3 -0.04 -0.04 -0.25 -0.04 2.34 1.96 1npyA1 GLU 193 H -0.01 0.47 -0.37 -0.55 8.60 8.14 1npyA1 GLU 193 HA -0.01 0.00 0.05 -0.75 4.29 3.58 1npyA1 GLU 193 HB2 -0.01 0.14 0.10 -0.04 2.09 2.28 1npyA1 GLU 193 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.96 1npyA1 GLU 193 HG2 0.01 0.03 -0.20 -0.04 2.34 2.13 1npyA1 GLU 193 HG3 0.00 0.09 -0.30 -0.04 2.34 2.09 1npyA1 MET 194 H -0.00 0.11 -0.27 -0.55 8.47 7.76 1npyA1 MET 194 HA 0.02 0.20 0.65 -0.75 4.52 4.63 1npyA1 MET 194 HB2 0.00 0.00 0.01 -0.04 2.15 2.13 1npyA1 MET 194 HB3 0.01 0.02 0.14 -0.04 2.03 2.16 1npyA1 MET 194 HG2 0.00 -0.06 -0.07 -0.04 2.63 2.47 1npyA1 MET 194 HG3 0.01 0.03 -0.01 -0.04 2.56 2.54 1npyA1 MET 194 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 1npyA1 ASP 195 H -0.00 0.32 -0.45 -0.55 8.40 7.72 1npyA1 ASP 195 HA -0.00 0.18 0.80 -0.75 4.63 4.84 1npyA1 ASP 195 HB2 -0.03 0.01 0.04 -0.04 2.71 2.69 1npyA1 ASP 195 HB3 -0.03 0.06 -0.00 -0.04 2.70 2.68 1npyA1 LEU 196 H -0.00 0.16 0.09 -0.55 8.37 8.07 1npyA1 LEU 196 HA 0.07 0.01 0.68 -0.75 4.35 4.35 1npyA1 LEU 196 HB2 -0.01 -0.04 0.01 -0.04 1.64 1.56 1npyA1 LEU 196 HB3 0.04 0.27 -0.15 -0.04 1.64 1.75 1npyA1 LEU 196 HG 0.01 0.02 -0.06 -0.04 1.64 1.57 1npyA1 LEU 196 HD13 -0.07 0.00 0.02 -0.04 0.93 0.83 1npyA1 LEU 196 HD23 0.10 -0.00 -0.21 -0.04 0.89 0.74 1npyA1 ALA 197 H 0.00 0.08 0.09 -0.55 8.40 8.03 1npyA1 ALA 197 HA -0.19 0.06 0.34 -0.75 4.34 3.79 1npyA1 ALA 197 HB3 -0.34 0.01 0.06 -0.04 1.41 1.10 1npyA1 PHE 198 H -0.04 0.13 -0.15 -0.55 8.34 7.73 1npyA1 PHE 198 HA -0.15 0.19 0.59 -0.75 4.62 4.49 1npyA1 PHE 198 HB2 -0.11 -0.04 -0.11 -0.04 3.15 2.85 1npyA1 PHE 198 HB3 -0.05 0.07 -0.07 -0.04 3.06 2.97 1npyA1 PHE 198 HD2 -0.89 -0.07 -0.21 -0.04 7.28 6.07 1npyA1 PHE 198 HE2 -0.23 -0.04 -0.33 -0.04 7.38 6.75 1npyA1 PHE 198 HZ -0.02 0.08 -0.08 -0.04 7.32 7.26 1npyA1 PRO 199 HA 0.00 0.09 0.49 -0.51 4.44 4.52 1npyA1 PRO 199 HB2 0.11 -0.11 -0.01 -0.04 2.28 2.23 1npyA1 PRO 199 HB3 0.02 0.07 0.09 -0.04 2.02 2.15 1npyA1 PRO 199 HG2 -0.08 0.07 0.03 -0.04 2.03 2.01 1npyA1 PRO 199 HG3 -0.06 0.08 0.02 -0.04 2.03 2.03 1npyA1 PRO 199 HD2 -0.12 0.13 0.14 -0.04 3.68 3.79 1npyA1 PRO 199 HD3 -0.15 0.19 0.09 -0.04 3.65 3.73 1npyA1 LYS 200 H -0.08 0.17 0.15 -0.55 8.42 8.11 1npyA1 LYS 200 HA -0.17 0.11 0.36 -0.75 4.32 3.86 1npyA1 LYS 200 HB2 -0.16 -0.04 0.13 -0.04 1.87 1.76 1npyA1 LYS 200 HB3 -0.33 0.10 0.01 -0.04 1.79 1.53 1npyA1 LYS 200 HG2 -1.26 0.04 0.04 -0.04 1.46 0.24 1npyA1 LYS 200 HG3 -0.33 -0.06 0.10 -0.04 1.46 1.12 1npyA1 LYS 200 HD2 -0.45 0.06 0.00 -0.04 1.69 1.27 1npyA1 LYS 200 HD3 -0.42 0.02 0.01 -0.04 1.68 1.25 1npyA1 LYS 200 HE2 -0.12 -0.03 0.03 -0.04 2.99 2.82 1npyA1 LYS 200 HE3 -0.07 0.05 0.01 -0.04 2.99 2.93 1npyA1 ALA 201 H 0.05 0.04 -0.20 -0.55 8.40 7.74 1npyA1 ALA 201 HA 0.08 0.12 0.27 -0.75 4.34 4.06 1npyA1 ALA 201 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 1npyA1 PHE 202 H 0.28 0.05 -0.43 -0.55 8.34 7.68 1npyA1 PHE 202 HA 0.01 0.14 0.55 -0.75 4.62 4.57 1npyA1 PHE 202 HB2 0.06 -0.12 0.05 -0.04 3.15 3.10 1npyA1 PHE 202 HB3 0.09 0.01 -0.12 -0.04 3.06 3.00 1npyA1 PHE 202 HD2 -0.06 -0.05 -0.13 -0.04 7.28 7.00 1npyA1 PHE 202 HE2 -0.07 0.08 -0.11 -0.04 7.38 7.24 1npyA1 PHE 202 HZ -0.08 -0.03 -0.33 -0.04 7.32 6.84 1npyA1 ILE 203 H 0.28 0.40 -0.13 -0.55 8.25 8.25 1npyA1 ILE 203 HA 0.18 0.01 0.35 -0.75 4.18 3.97 1npyA1 ILE 203 HB 0.45 0.06 0.02 -0.04 1.89 2.37 1npyA1 ILE 203 HG12 0.50 -0.06 -0.10 -0.04 1.49 1.80 1npyA1 ILE 203 HG13 0.34 0.08 -0.17 -0.04 1.21 1.42 1npyA1 ILE 203 HG23 0.25 0.01 -0.21 -0.04 0.93 0.94 1npyA1 ILE 203 HD13 0.42 -0.03 -0.13 -0.04 0.88 1.09 1npyA1 ASP 204 H 0.19 0.53 -0.21 -0.55 8.40 8.37 1npyA1 ASP 204 HA 0.07 0.05 0.30 -0.75 4.63 4.30 1npyA1 ASP 204 HB2 0.07 0.08 0.05 -0.04 2.71 2.88 1npyA1 ASP 204 HB3 0.05 -0.01 -0.08 -0.04 2.70 2.62 1npyA1 ASN 205 H -0.02 0.20 -0.47 -0.55 8.53 7.69 1npyA1 ASN 205 HA -0.05 0.08 0.66 -0.75 4.76 4.70 1npyA1 ASN 205 HB2 -0.22 0.06 0.16 -0.04 2.88 2.84 1npyA1 ASN 205 HB3 -0.16 -0.10 0.15 -0.04 2.79 2.64 1npyA1 ASN 205 HD21 -0.05 -0.13 0.00 -0.04 7.03 6.81 1npyA1 ASN 205 HD22 -0.15 -0.02 0.03 -0.04 7.74 7.56 1npyA1 ALA 206 H -0.02 0.28 -0.37 -0.55 8.40 7.74 1npyA1 ALA 206 HA -0.06 0.16 0.85 -0.75 4.34 4.54 1npyA1 ALA 206 HB3 -0.01 -0.02 -0.03 -0.04 1.41 1.31 1npyA1 SER 207 H -0.01 0.53 0.44 -0.55 8.46 8.88 1npyA1 SER 207 HA -0.01 0.23 0.95 -0.75 4.49 4.90 1npyA1 SER 207 HB2 0.01 -0.04 0.17 -0.04 3.95 4.05 1npyA1 SER 207 HB3 -0.00 0.02 0.06 -0.04 3.93 3.97 1npyA1 VAL 208 H 0.00 0.35 0.34 -0.55 8.24 8.38 1npyA1 VAL 208 HA -0.03 0.31 1.06 -0.75 4.13 4.72 1npyA1 VAL 208 HB 0.04 -0.10 0.15 -0.04 2.12 2.17 1npyA1 VAL 208 HG13 -0.03 -0.02 -0.27 -0.04 0.97 0.61 1npyA1 VAL 208 HG23 0.04 0.00 -0.16 -0.04 0.95 0.79 1npyA1 ALA 209 H -0.09 0.80 0.27 -0.55 8.40 8.84 1npyA1 ALA 209 HA 0.05 0.17 0.96 -0.75 4.34 4.77 1npyA1 ALA 209 HB3 -0.54 -0.01 0.01 -0.04 1.41 0.83 1npyA1 PHE 210 H 0.29 0.82 0.28 -0.55 8.34 9.18 1npyA1 PHE 210 HA -0.08 0.24 0.95 -0.75 4.62 4.98 1npyA1 PHE 210 HB2 -0.02 0.04 -0.14 -0.04 3.15 2.98 1npyA1 PHE 210 HB3 0.08 0.01 0.12 -0.04 3.06 3.22 1npyA1 PHE 210 HD2 0.07 0.10 -0.20 -0.04 7.28 7.21 1npyA1 PHE 210 HE2 -0.04 0.01 -0.23 -0.04 7.38 7.08 1npyA1 PHE 210 HZ -0.04 -0.04 -0.14 -0.04 7.32 7.05 1npyA1 ASP 211 H 0.25 0.70 0.32 -0.55 8.40 9.12 1npyA1 ASP 211 HA 0.28 0.03 1.08 -0.75 4.63 5.28 1npyA1 ASP 211 HB2 0.18 -0.02 0.04 -0.04 2.71 2.87 1npyA1 ASP 211 HB3 0.12 0.06 0.25 -0.04 2.70 3.09 1npyA1 VAL 212 H -0.00 0.66 0.28 -0.55 8.24 8.63 1npyA1 VAL 212 HA 0.07 0.07 0.44 -0.75 4.13 3.95 1npyA1 VAL 212 HB -0.07 0.05 0.19 -0.04 2.12 2.26 1npyA1 VAL 212 HG13 -0.03 -0.03 0.04 -0.04 0.97 0.91 1npyA1 VAL 212 HG23 -0.29 0.02 -0.09 -0.04 0.95 0.55 1npyA1 VAL 213 H 0.04 0.06 -0.15 -0.55 8.24 7.65 1npyA1 VAL 213 HA -0.01 -0.00 0.45 -0.75 4.13 3.82 1npyA1 VAL 213 HB 0.05 -0.03 0.01 -0.04 2.12 2.12 1npyA1 VAL 213 HG13 0.01 0.01 -0.38 -0.04 0.97 0.57 1npyA1 VAL 213 HG23 -0.00 0.03 -0.05 -0.04 0.95 0.89 1npyA1 ALA 214 H -0.02 0.07 0.17 -0.55 8.40 8.08 1npyA1 ALA 214 HA -0.01 0.01 0.72 -0.75 4.34 4.31 1npyA1 ALA 214 HB3 -0.06 0.03 -0.12 -0.04 1.41 1.22 1npyA1 MET 215 H -0.02 0.10 -0.01 -0.55 8.47 7.99 1npyA1 MET 215 HA -0.01 0.05 0.79 -0.75 4.52 4.60 1npyA1 MET 215 HB2 -0.03 0.04 -0.08 -0.04 2.15 2.04 1npyA1 MET 215 HB3 -0.02 -0.04 0.16 -0.04 2.03 2.08 1npyA1 MET 215 HG2 -0.01 0.04 0.01 -0.04 2.63 2.62 1npyA1 MET 215 HG3 -0.01 -0.02 -0.15 -0.04 2.56 2.34 1npyA1 MET 215 HE3 -0.01 0.02 0.03 -0.04 2.10 2.09 1npyA1 PRO 216 HA -0.00 0.10 0.37 -0.51 4.44 4.39 1npyA1 PRO 216 HB2 0.01 -0.10 -0.13 -0.04 2.28 2.02 1npyA1 PRO 216 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 1npyA1 PRO 216 HG2 0.02 -0.04 -0.53 -0.04 2.03 1.44 1npyA1 PRO 216 HG3 0.01 0.12 -0.05 -0.04 2.03 2.08 1npyA1 PRO 216 HD2 0.01 0.38 0.37 -0.04 3.68 4.41 1npyA1 PRO 216 HD3 0.00 0.02 0.25 -0.04 3.65 3.89 1npyA1 VAL 217 H -0.00 0.16 0.10 -0.55 8.24 7.95 1npyA1 VAL 217 HA 0.00 0.06 0.50 -0.75 4.13 3.94 1npyA1 VAL 217 HB -0.00 0.00 0.12 -0.04 2.12 2.19 1npyA1 VAL 217 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 1npyA1 VAL 217 HG23 -0.01 -0.01 0.11 -0.04 0.95 1.00 1npyA1 GLU 218 H 0.01 0.08 -0.17 -0.55 8.60 7.97 1npyA1 GLU 218 HA 0.01 0.10 0.49 -0.75 4.29 4.13 1npyA1 GLU 218 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 1npyA1 GLU 218 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 1npyA1 GLU 218 HG2 -0.00 -0.11 -0.05 -0.04 2.34 2.13 1npyA1 GLU 218 HG3 0.00 0.05 0.00 -0.04 2.34 2.35 1npyA1 THR 219 H 0.04 0.41 -0.17 -0.55 8.28 8.00 1npyA1 THR 219 HA 0.05 0.27 0.64 -0.75 4.39 4.60 1npyA1 THR 219 HB 0.11 0.02 0.19 -0.04 4.32 4.60 1npyA1 THR 219 HG23 0.06 0.11 -0.04 -0.04 1.22 1.32 1npyA1 PRO 220 HA 0.10 0.11 0.47 -0.51 4.44 4.60 1npyA1 PRO 220 HB2 0.09 -0.04 -0.17 -0.04 2.28 2.12 1npyA1 PRO 220 HB3 0.07 0.05 -0.05 -0.04 2.02 2.05 1npyA1 PRO 220 HG2 0.04 0.04 -0.21 -0.04 2.03 1.86 1npyA1 PRO 220 HG3 0.05 0.05 0.04 -0.04 2.03 2.12 1npyA1 PRO 220 HD2 0.08 0.08 0.25 -0.04 3.68 4.05 1npyA1 PRO 220 HD3 0.05 0.26 0.31 -0.04 3.65 4.23 1npyA1 PHE 221 H 0.27 0.14 -0.17 -0.55 8.34 8.03 1npyA1 PHE 221 HA 0.15 0.10 0.38 -0.75 4.62 4.49 1npyA1 PHE 221 HB2 0.13 -0.28 0.14 -0.04 3.15 3.10 1npyA1 PHE 221 HB3 0.10 0.00 0.09 -0.04 3.06 3.21 1npyA1 PHE 221 HD2 0.17 -0.00 -0.03 -0.04 7.28 7.37 1npyA1 PHE 221 HE2 0.09 0.09 -0.19 -0.04 7.38 7.33 1npyA1 PHE 221 HZ -0.03 0.19 -0.11 -0.04 7.32 7.33 1npyA1 ILE 222 H 0.07 0.06 -0.18 -0.55 8.25 7.66 1npyA1 ILE 222 HA -0.30 0.09 0.36 -0.75 4.18 3.58 1npyA1 ILE 222 HB -0.02 -0.01 0.20 -0.04 1.89 2.03 1npyA1 ILE 222 HG12 -0.09 -0.16 0.06 -0.04 1.49 1.26 1npyA1 ILE 222 HG13 -0.03 0.14 0.14 -0.04 1.21 1.42 1npyA1 ILE 222 HG23 -0.06 0.02 -0.15 -0.04 0.93 0.70 1npyA1 ILE 222 HD13 -0.24 -0.01 -0.05 -0.04 0.88 0.55 1npyA1 ARG 223 H 0.05 0.62 -0.20 -0.55 8.46 8.37 1npyA1 ARG 223 HA 0.00 0.03 0.36 -0.75 4.34 3.97 1npyA1 ARG 223 HB2 0.08 0.08 0.06 -0.04 1.90 2.07 1npyA1 ARG 223 HB3 0.06 -0.00 -0.11 -0.04 1.80 1.71 1npyA1 ARG 223 HG2 0.02 -0.08 -0.02 -0.04 1.67 1.54 1npyA1 ARG 223 HG3 0.04 0.14 -0.18 -0.04 1.67 1.63 1npyA1 ARG 223 HD2 0.04 0.00 -0.06 -0.04 3.22 3.16 1npyA1 ARG 223 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.16 1npyA1 TYR 224 H 0.20 0.55 -0.17 -0.55 8.29 8.32 1npyA1 TYR 224 HA 0.03 0.04 0.49 -0.75 4.56 4.37 1npyA1 TYR 224 HB2 0.07 -0.00 0.10 -0.04 3.06 3.19 1npyA1 TYR 224 HB3 0.11 0.04 0.10 -0.04 2.98 3.19 1npyA1 TYR 224 HD2 0.07 0.01 -0.09 -0.04 7.15 7.10 1npyA1 TYR 224 HE2 0.05 0.06 -0.04 -0.04 6.85 6.88 1npyA1 ALA 225 H 0.04 0.50 -0.15 -0.55 8.40 8.25 1npyA1 ALA 225 HA -0.08 0.06 0.28 -0.75 4.34 3.85 1npyA1 ALA 225 HB3 -0.14 0.02 0.00 -0.04 1.41 1.25 1npyA1 GLN 226 H -0.08 0.53 -0.22 -0.55 8.47 8.16 1npyA1 GLN 226 HA -0.07 0.11 0.58 -0.75 4.36 4.23 1npyA1 GLN 226 HB2 -0.04 0.10 0.13 -0.04 2.15 2.29 1npyA1 GLN 226 HB3 -0.04 -0.05 0.02 -0.04 2.02 1.91 1npyA1 GLN 226 HG2 -0.05 0.02 0.02 -0.04 2.40 2.34 1npyA1 GLN 226 HG3 -0.07 0.12 0.03 -0.04 2.39 2.42 1npyA1 GLN 226 HE21 -0.03 -0.08 -0.07 -0.04 6.97 6.75 1npyA1 GLN 226 HE22 -0.04 0.02 -0.05 -0.04 7.69 7.58 1npyA1 ALA 227 H -0.12 0.46 -0.16 -0.55 8.40 8.03 1npyA1 ALA 227 HA -0.08 0.02 0.53 -0.75 4.34 4.06 1npyA1 ALA 227 HB3 -0.14 -0.00 0.11 -0.04 1.41 1.33 1npyA1 ARG 228 H -0.24 0.29 -0.49 -0.55 8.46 7.47 1npyA1 ARG 228 HA -0.15 0.13 0.84 -0.75 4.34 4.41 1npyA1 ARG 228 HB2 -0.22 0.04 0.00 -0.04 1.90 1.69 1npyA1 ARG 228 HB3 -0.13 0.02 0.12 -0.04 1.80 1.78 1npyA1 ARG 228 HG2 -0.92 0.04 -0.16 -0.04 1.67 0.59 1npyA1 ARG 228 HG3 -0.43 -0.09 -0.10 -0.04 1.67 1.00 1npyA1 ARG 228 HD2 -0.08 -0.02 0.00 -0.04 3.22 3.09 1npyA1 ARG 228 HD3 -0.16 0.13 0.02 -0.04 3.22 3.17 1npyA1 GLY 229 H -0.09 0.29 -0.30 -0.55 8.43 7.78 1npyA1 GLY 229 HA2 -0.05 0.01 0.32 -0.51 4.01 3.78 1npyA1 GLY 229 HA3 -0.05 -0.02 0.37 -0.51 4.01 3.81 1npyA1 LYS 230 H -0.07 0.49 -0.02 -0.55 8.42 8.26 1npyA1 LYS 230 HA -0.03 0.16 0.62 -0.75 4.32 4.32 1npyA1 LYS 230 HB2 -0.07 -0.16 -0.15 -0.04 1.87 1.45 1npyA1 LYS 230 HB3 -0.04 0.02 -0.20 -0.04 1.79 1.53 1npyA1 LYS 230 HG2 -0.07 -0.03 -0.14 -0.04 1.46 1.17 1npyA1 LYS 230 HG3 -0.02 -0.04 -0.15 -0.04 1.46 1.20 1npyA1 LYS 230 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 1npyA1 LYS 230 HD3 -0.04 0.01 -0.29 -0.04 1.68 1.32 1npyA1 LYS 230 HE2 -0.03 -0.12 0.01 -0.04 2.99 2.80 1npyA1 LYS 230 HE3 -0.00 0.15 0.04 -0.04 2.99 3.14 1npyA1 GLN 231 H -0.02 0.50 0.31 -0.55 8.47 8.71 1npyA1 GLN 231 HA -0.02 0.04 0.65 -0.75 4.36 4.28 1npyA1 GLN 231 HB2 0.02 0.05 0.19 -0.04 2.15 2.37 1npyA1 GLN 231 HB3 -0.02 0.01 0.26 -0.04 2.02 2.23 1npyA1 GLN 231 HG2 -0.11 -0.08 -0.20 -0.04 2.40 1.97 1npyA1 GLN 231 HG3 0.08 -0.01 0.08 -0.04 2.39 2.49 1npyA1 GLN 231 HE21 0.14 0.18 -0.05 -0.04 6.97 7.20 1npyA1 GLN 231 HE22 -0.09 -0.13 -0.12 -0.04 7.69 7.31 1npyA1 THR 232 H -0.07 0.19 0.21 -0.55 8.28 8.06 1npyA1 THR 232 HA -0.17 0.32 0.97 -0.75 4.39 4.75 1npyA1 THR 232 HB -0.15 -0.05 0.05 -0.04 4.32 4.13 1npyA1 THR 232 HG23 -0.13 0.05 -0.19 -0.04 1.22 0.90 1npyA1 ILE 233 H -0.20 0.64 0.37 -0.55 8.25 8.51 1npyA1 ILE 233 HA -0.38 0.11 0.77 -0.75 4.18 3.93 1npyA1 ILE 233 HB -0.78 -0.11 0.11 -0.04 1.89 1.07 1npyA1 ILE 233 HG12 -1.77 0.11 -0.14 -0.04 1.49 -0.35 1npyA1 ILE 233 HG13 -0.67 -0.03 -0.42 -0.04 1.21 0.04 1npyA1 ILE 233 HG23 -0.79 0.01 -0.08 -0.04 0.93 0.03 1npyA1 ILE 233 HD13 -0.81 0.01 -0.16 -0.04 0.88 -0.12 1npyA1 SER 234 H -0.09 0.13 0.18 -0.55 8.46 8.14 1npyA1 SER 234 HA 0.04 0.25 0.85 -0.75 4.49 4.86 1npyA1 SER 234 HB2 -0.02 0.13 0.07 -0.04 3.95 4.08 1npyA1 SER 234 HB3 -0.02 0.00 0.13 -0.04 3.93 4.00 1npyA1 GLY 235 H 0.05 0.47 0.22 -0.55 8.43 8.62 1npyA1 GLY 235 HA2 0.09 -0.01 0.37 -0.51 4.01 3.95 1npyA1 GLY 235 HA3 0.03 0.24 -0.17 -0.51 4.01 3.59 1npyA1 ALA 236 H -0.01 0.15 -0.17 -0.55 8.40 7.83 1npyA1 ALA 236 HA -0.08 0.06 0.51 -0.75 4.34 4.07 1npyA1 ALA 236 HB3 -0.03 0.05 0.07 -0.04 1.41 1.46 1npyA1 ALA 237 H -0.01 0.21 -0.22 -0.55 8.40 7.84 1npyA1 ALA 237 HA -0.01 0.07 0.52 -0.75 4.34 4.16 1npyA1 ALA 237 HB3 -0.00 0.06 0.05 -0.04 1.41 1.47 1npyA1 VAL 238 H 0.02 0.25 -0.30 -0.55 8.24 7.66 1npyA1 VAL 238 HA 0.02 0.07 0.51 -0.75 4.13 3.97 1npyA1 VAL 238 HB 0.03 0.18 0.15 -0.04 2.12 2.44 1npyA1 VAL 238 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 1npyA1 VAL 238 HG23 0.19 0.02 -0.07 -0.04 0.95 1.05 1npyA1 ILE 239 H -0.08 0.53 -0.03 -0.55 8.25 8.13 1npyA1 ILE 239 HA -0.13 -0.03 0.27 -0.75 4.18 3.54 1npyA1 ILE 239 HB -0.26 0.10 0.15 -0.04 1.89 1.84 1npyA1 ILE 239 HG12 -0.16 -0.07 0.02 -0.04 1.49 1.24 1npyA1 ILE 239 HG13 -0.11 0.17 0.09 -0.04 1.21 1.32 1npyA1 ILE 239 HG23 -0.69 -0.01 -0.12 -0.04 0.93 0.06 1npyA1 ILE 239 HD13 -0.21 -0.02 -0.01 -0.04 0.88 0.60 1npyA1 VAL 240 H -0.11 0.58 -0.18 -0.55 8.24 7.98 1npyA1 VAL 240 HA -0.20 0.03 0.48 -0.75 4.13 3.69 1npyA1 VAL 240 HB -0.02 0.08 0.11 -0.04 2.12 2.25 1npyA1 VAL 240 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 1npyA1 VAL 240 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 1npyA1 LEU 241 H -0.03 0.53 -0.19 -0.55 8.37 8.14 1npyA1 LEU 241 HA 0.01 0.03 0.29 -0.75 4.35 3.92 1npyA1 LEU 241 HB2 -0.01 0.08 0.12 -0.04 1.64 1.79 1npyA1 LEU 241 HB3 -0.01 0.03 0.15 -0.04 1.64 1.78 1npyA1 LEU 241 HG -0.00 -0.07 -0.13 -0.04 1.64 1.40 1npyA1 LEU 241 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 1npyA1 LEU 241 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.84 1npyA1 GLN 242 H -0.02 0.65 -0.14 -0.55 8.47 8.42 1npyA1 GLN 242 HA 0.03 0.05 0.37 -0.75 4.36 4.05 1npyA1 GLN 242 HB2 0.05 -0.24 -0.25 -0.04 2.15 1.66 1npyA1 GLN 242 HB3 0.02 0.07 -0.01 -0.04 2.02 2.06 1npyA1 GLN 242 HG2 -0.03 0.27 0.10 -0.04 2.40 2.70 1npyA1 GLN 242 HG3 0.03 -0.07 -0.16 -0.04 2.39 2.15 1npyA1 GLN 242 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 1npyA1 GLN 242 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.62 1npyA1 ALA 243 H -0.03 0.46 -0.34 -0.55 8.40 7.95 1npyA1 ALA 243 HA 0.15 -0.03 0.41 -0.75 4.34 4.11 1npyA1 ALA 243 HB3 -0.12 0.03 0.06 -0.04 1.41 1.34 1npyA1 VAL 244 H 0.04 0.67 -0.00 -0.55 8.24 8.40 1npyA1 VAL 244 HA 0.11 0.02 0.53 -0.75 4.13 4.05 1npyA1 VAL 244 HB 0.04 0.09 0.13 -0.04 2.12 2.34 1npyA1 VAL 244 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.82 1npyA1 VAL 244 HG23 0.11 0.03 0.01 -0.04 0.95 1.06 1npyA1 GLU 245 H 0.04 0.56 -0.24 -0.55 8.60 8.41 1npyA1 GLU 245 HA 0.00 0.06 0.39 -0.75 4.29 3.99 1npyA1 GLU 245 HB2 0.01 0.05 0.10 -0.04 2.09 2.22 1npyA1 GLU 245 HB3 -0.02 -0.07 -0.02 -0.04 1.99 1.84 1npyA1 GLU 245 HG2 0.01 0.19 0.02 -0.04 2.34 2.52 1npyA1 GLU 245 HG3 0.01 -0.09 -0.09 -0.04 2.34 2.14 1npyA1 GLN 246 H 0.02 0.42 -0.16 -0.55 8.47 8.21 1npyA1 GLN 246 HA -0.31 -0.01 0.49 -0.75 4.36 3.78 1npyA1 GLN 246 HB2 0.16 0.16 0.15 -0.04 2.15 2.57 1npyA1 GLN 246 HB3 -0.31 -0.03 -0.02 -0.04 2.02 1.61 1npyA1 GLN 246 HG2 0.04 -0.09 -0.00 -0.04 2.40 2.31 1npyA1 GLN 246 HG3 0.05 0.16 0.08 -0.04 2.39 2.64 1npyA1 GLN 246 HE21 0.20 -0.04 0.08 -0.04 6.97 7.17 1npyA1 GLN 246 HE22 0.17 -0.05 -0.04 -0.04 7.69 7.74 1npyA1 PHE 247 H 0.20 0.56 -0.16 -0.55 8.34 8.38 1npyA1 PHE 247 HA 0.10 -0.02 0.28 -0.75 4.62 4.22 1npyA1 PHE 247 HB2 0.03 -0.02 0.10 -0.04 3.15 3.22 1npyA1 PHE 247 HB3 -0.01 0.15 0.20 -0.04 3.06 3.36 1npyA1 PHE 247 HD2 -0.02 0.08 -0.12 -0.04 7.28 7.19 1npyA1 PHE 247 HE2 -0.25 0.05 -0.10 -0.04 7.38 7.04 1npyA1 PHE 247 HZ -0.01 0.05 -0.25 -0.04 7.32 7.08 1npyA1 GLU 248 H 0.11 0.49 -0.24 -0.55 8.60 8.41 1npyA1 GLU 248 HA 0.09 0.13 0.25 -0.75 4.29 4.01 1npyA1 GLU 248 HB2 0.09 0.04 0.00 -0.04 2.09 2.18 1npyA1 GLU 248 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 1npyA1 GLU 248 HG2 0.04 0.01 -0.25 -0.04 2.34 2.09 1npyA1 GLU 248 HG3 0.07 -0.08 -0.44 -0.04 2.34 1.86 1npyA1 LEU 249 H -0.17 0.47 -0.22 -0.55 8.37 7.90 1npyA1 LEU 249 HA -0.12 0.02 0.41 -0.75 4.35 3.91 1npyA1 LEU 249 HB2 -0.34 0.08 0.15 -0.04 1.64 1.48 1npyA1 LEU 249 HB3 -0.19 -0.04 -0.06 -0.04 1.64 1.31 1npyA1 LEU 249 HG -0.23 0.10 0.02 -0.04 1.64 1.48 1npyA1 LEU 249 HD13 -0.49 -0.06 -0.14 -0.04 0.93 0.21 1npyA1 LEU 249 HD23 -0.49 -0.01 -0.05 -0.04 0.89 0.30 1npyA1 TYR 250 H -0.29 0.48 -0.24 -0.55 8.29 7.69 1npyA1 TYR 250 HA -0.06 0.08 0.40 -0.75 4.56 4.22 1npyA1 TYR 250 HB2 -0.12 0.06 0.02 -0.04 3.06 2.98 1npyA1 TYR 250 HB3 0.11 -0.04 -0.06 -0.04 2.98 2.96 1npyA1 TYR 250 HD2 0.09 0.03 -0.13 -0.04 7.15 7.10 1npyA1 TYR 250 HE2 0.14 -0.03 -0.12 -0.04 6.85 6.79 1npyA1 THR 251 H -0.25 0.44 -0.07 -0.55 8.28 7.85 1npyA1 THR 251 HA -0.27 0.19 0.67 -0.75 4.39 4.23 1npyA1 THR 251 HB -0.44 -0.02 0.02 -0.04 4.32 3.84 1npyA1 THR 251 HG23 -1.21 0.00 -0.07 -0.04 1.22 -0.10 1npyA1 HIS 252 H -0.24 0.40 -0.11 -0.55 8.41 7.90 1npyA1 HIS 252 HA 0.01 0.11 0.29 -0.75 4.63 4.29 1npyA1 HIS 252 HB2 0.02 0.20 0.02 -0.04 3.26 3.47 1npyA1 HIS 252 HB3 0.02 -0.09 0.20 -0.04 3.20 3.30 1npyA1 HIS 252 HD2 0.02 -0.03 0.00 -0.04 6.97 6.92 1npyA1 HIS 252 HE1 0.06 -0.03 -0.04 -0.04 7.75 7.70 1npyA1 GLN 253 H 0.03 0.13 -0.32 -0.55 8.47 7.77 1npyA1 GLN 253 HA 0.09 0.13 0.76 -0.75 4.36 4.59 1npyA1 GLN 253 HB2 0.14 -0.03 -0.11 -0.04 2.15 2.12 1npyA1 GLN 253 HB3 0.12 -0.03 -0.22 -0.04 2.02 1.85 1npyA1 GLN 253 HG2 0.06 0.01 -0.03 -0.04 2.40 2.41 1npyA1 GLN 253 HG3 0.06 0.12 -0.34 -0.04 2.39 2.19 1npyA1 GLN 253 HE21 0.04 0.07 -0.05 -0.04 6.97 7.00 1npyA1 GLN 253 HE22 0.05 0.05 -0.06 -0.04 7.69 7.68 1npyA1 ARG 254 H 0.06 0.19 0.03 -0.55 8.46 8.19 1npyA1 ARG 254 HA 0.08 0.14 0.69 -0.75 4.34 4.49 1npyA1 ARG 254 HB2 0.04 -0.01 0.00 -0.04 1.90 1.89 1npyA1 ARG 254 HB3 0.02 -0.03 0.10 -0.04 1.80 1.85 1npyA1 ARG 254 HG2 -0.01 0.17 -0.22 -0.04 1.67 1.57 1npyA1 ARG 254 HG3 0.01 -0.02 -0.03 -0.04 1.67 1.59 1npyA1 ARG 254 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 1npyA1 ARG 254 HD3 -0.00 -0.03 -0.06 -0.04 3.22 3.09 1npyA1 PRO 255 HA -0.08 0.07 0.48 -0.51 4.44 4.41 1npyA1 PRO 255 HB2 -0.23 -0.01 -0.10 -0.04 2.28 1.90 1npyA1 PRO 255 HB3 -0.27 0.03 0.02 -0.04 2.02 1.75 1npyA1 PRO 255 HG2 -0.67 -0.02 0.00 -0.04 2.03 1.31 1npyA1 PRO 255 HG3 -0.70 0.11 -0.05 -0.04 2.03 1.36 1npyA1 PRO 255 HD2 -0.11 0.03 0.15 -0.04 3.68 3.70 1npyA1 PRO 255 HD3 0.01 0.34 0.21 -0.04 3.65 4.16 1npyA1 SER 256 H -0.06 0.12 0.14 -0.55 8.46 8.11 1npyA1 SER 256 HA -0.03 0.17 0.46 -0.75 4.49 4.33 1npyA1 SER 256 HB2 -0.03 -0.03 0.13 -0.04 3.95 3.97 1npyA1 SER 256 HB3 -0.03 0.17 0.15 -0.04 3.93 4.18 1npyA1 ASP 257 H -0.03 0.21 0.16 -0.55 8.40 8.20 1npyA1 ASP 257 HA -0.03 0.11 0.33 -0.75 4.63 4.29 1npyA1 ASP 257 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.75 1npyA1 ASP 257 HB3 -0.02 0.04 0.02 -0.04 2.70 2.70 1npyA1 GLU 258 H -0.03 0.09 -0.17 -0.55 8.60 7.94 1npyA1 GLU 258 HA -0.02 0.10 0.39 -0.75 4.29 4.01 1npyA1 GLU 258 HB2 -0.02 0.04 0.08 -0.04 2.09 2.15 1npyA1 GLU 258 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.98 1npyA1 GLU 258 HG2 -0.02 0.02 -0.23 -0.04 2.34 2.07 1npyA1 GLU 258 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.31 1npyA1 LEU 259 H -0.05 0.07 -0.26 -0.55 8.37 7.59 1npyA1 LEU 259 HA -0.02 0.08 0.29 -0.75 4.35 3.95 1npyA1 LEU 259 HB2 -0.08 -0.08 0.08 -0.04 1.64 1.52 1npyA1 LEU 259 HB3 -0.14 0.07 -0.10 -0.04 1.64 1.42 1npyA1 LEU 259 HG -0.10 -0.01 -0.01 -0.04 1.64 1.48 1npyA1 LEU 259 HD13 -0.07 0.01 -0.02 -0.04 0.93 0.80 1npyA1 LEU 259 HD23 -0.13 0.01 -0.05 -0.04 0.89 0.68 1npyA1 ILE 260 H -0.07 0.58 -0.24 -0.55 8.25 7.98 1npyA1 ILE 260 HA -0.13 0.03 0.42 -0.75 4.18 3.74 1npyA1 ILE 260 HB -0.01 0.07 0.08 -0.04 1.89 1.99 1npyA1 ILE 260 HG12 -0.07 -0.05 -0.04 -0.04 1.49 1.28 1npyA1 ILE 260 HG13 -0.11 0.06 -0.15 -0.04 1.21 0.96 1npyA1 ILE 260 HG23 0.12 -0.02 -0.15 -0.04 0.93 0.84 1npyA1 ILE 260 HD13 -0.03 -0.00 -0.17 -0.04 0.88 0.64 1npyA1 ALA 261 H -0.01 0.54 -0.20 -0.55 8.40 8.19 1npyA1 ALA 261 HA 0.03 -0.03 0.30 -0.75 4.34 3.89 1npyA1 ALA 261 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1npyA1 GLU 262 H -0.02 0.47 -0.13 -0.55 8.60 8.38 1npyA1 GLU 262 HA -0.05 0.02 0.51 -0.75 4.29 4.03 1npyA1 GLU 262 HB2 0.06 0.08 0.13 -0.04 2.09 2.31 1npyA1 GLU 262 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 1npyA1 GLU 262 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.28 1npyA1 GLU 262 HG3 -0.00 0.17 0.07 -0.04 2.34 2.53 1npyA1 ALA 263 H -0.11 0.65 -0.13 -0.55 8.40 8.27 1npyA1 ALA 263 HA -0.68 0.03 0.45 -0.75 4.34 3.39 1npyA1 ALA 263 HB3 -0.49 0.02 0.10 -0.04 1.41 1.00 1npyA1 ALA 264 H 0.09 0.66 -0.12 -0.55 8.40 8.49 1npyA1 ALA 264 HA 0.31 -0.02 0.31 -0.75 4.34 4.19 1npyA1 ALA 264 HB3 0.14 0.02 0.07 -0.04 1.41 1.59 1npyA1 ALA 265 H 0.02 0.52 -0.21 -0.55 8.40 8.18 1npyA1 ALA 265 HA 0.03 -0.02 0.38 -0.75 4.34 3.98 1npyA1 ALA 265 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1npyA1 PHE 266 H -0.01 0.47 -0.26 -0.55 8.34 7.98 1npyA1 PHE 266 HA -0.14 0.01 0.40 -0.75 4.62 4.14 1npyA1 PHE 266 HB2 -0.61 0.09 0.13 -0.04 3.15 2.71 1npyA1 PHE 266 HB3 -0.50 0.14 0.15 -0.04 3.06 2.82 1npyA1 PHE 266 HD2 -0.18 0.02 -0.04 -0.04 7.28 7.03 1npyA1 PHE 266 HE2 0.04 0.01 0.02 -0.04 7.38 7.41 1npyA1 PHE 266 HZ 0.07 -0.01 0.00 -0.04 7.32 7.34 1npyA1 ALA 267 H 0.04 0.37 -0.34 -0.55 8.40 7.93 1npyA1 ALA 267 HA -0.16 0.08 0.42 -0.75 4.34 3.92 1npyA1 ALA 267 HB3 -0.10 -0.02 0.05 -0.04 1.41 1.30 1npyA1 ARG 268 H 0.03 0.31 -0.23 -0.55 8.46 8.02 1npyA1 ARG 268 HA 0.08 0.02 0.64 -0.75 4.34 4.32 1npyA1 ARG 268 HB2 0.03 0.08 0.15 -0.04 1.90 2.11 1npyA1 ARG 268 HB3 0.02 -0.06 0.07 -0.04 1.80 1.79 1npyA1 ARG 268 HG2 0.08 0.24 -0.01 -0.04 1.67 1.93 1npyA1 ARG 268 HG3 0.03 -0.10 0.01 -0.04 1.67 1.56 1npyA1 ARG 268 HD2 0.15 0.07 -0.17 -0.04 3.22 3.22 1npyA1 ARG 268 HD3 0.08 -0.06 -0.05 -0.04 3.22 3.15 1npyA1 THR 269 H -0.05 0.21 -0.36 -0.55 8.28 7.52 1npyA1 THR 269 HA -0.03 0.02 0.03 -0.75 4.39 3.66 1npyA1 THR 269 HB -0.06 -0.05 0.05 -0.04 4.32 4.21 1npyA1 THR 269 HG23 -0.05 0.03 0.07 -0.04 1.22 1.23