============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 13 1.000 13.514 13.961 15.641 -99.200 -91.000 HIS 20 0.900 12.631 11.255 11.405 -99.200 -91.000 PHE 24 1.000 8.984 19.658 12.828 -99.200 -91.000 HIS 30 0.900 -4.849 19.711 9.008 -99.200 -91.000 HIS 32 0.900 0.513 28.405 8.237 -99.200 -91.000 TYR 37 0.840 -5.190 26.227 15.227 -99.200 -91.000 TYR 51 0.840 12.509 6.086 24.792 -99.200 -91.000 HIS 60 0.900 28.561 16.422 20.158 -99.200 -91.000 HIS 61 0.900 28.426 11.729 17.116 -99.200 -91.000 TRP 75 1.040 9.154 26.171 9.043 -99.200 -91.000 TRP6 75 1.020 7.684 24.847 10.363 -99.200 -91.000 TRP 81 1.040 15.929 21.610 29.041 -99.200 -91.000 TRP6 81 1.020 14.127 20.160 29.557 -99.200 -91.000 TRP 88 1.040 12.384 8.967 28.103 -99.200 -91.000 TRP6 88 1.020 10.574 8.155 29.412 -99.200 -91.000 HIS 97 0.900 12.689 23.308 29.144 -99.200 -91.000 HIS 98 0.900 11.192 22.502 24.422 -99.200 -91.000 HIS 99 0.900 2.634 26.696 28.052 -99.200 -91.000 PHE 120 1.000 -1.025 9.144 22.747 -99.200 -91.000 TRP 126 1.040 2.384 6.991 25.369 -99.200 -91.000 TRP6 126 1.020 3.380 9.078 24.846 -99.200 -91.000 HIS 130 0.900 2.673 11.875 32.358 -99.200 -91.000 PHE 138 1.000 1.520 21.076 27.129 -99.200 -91.000 HIS 148 0.900 0.094 3.081 12.225 -99.200 -91.000 TYR 153 0.840 -4.657 3.990 15.474 -99.200 -91.000 HIS 163 0.900 -9.869 16.513 26.616 -99.200 -91.000 HIS 165 0.900 -12.146 19.664 21.923 -99.200 -91.000 HIS 168 0.900 -5.453 20.815 15.827 -99.200 -91.000 TYR 182 0.840 16.022 1.020 3.268 -99.200 -91.000 TYR 195 0.840 19.439 12.488 -4.623 -99.200 -91.000 TYR 204 0.840 27.868 14.947 12.665 -99.200 -91.000 HIS 208 0.900 31.842 13.955 13.104 -99.200 -91.000 TYR 211 0.840 23.355 6.340 12.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nupA1 SER 3 HA -0.04 -0.07 0.13 -0.75 4.49 3.75 1nupA1 SER 3 HB2 -0.04 -0.15 0.12 -0.04 3.95 3.84 1nupA1 SER 3 HB3 -0.03 -0.06 0.05 -0.04 3.93 3.85 1nupA1 ARG 4 H -0.05 -0.00 0.02 -0.55 8.46 7.87 1nupA1 ARG 4 HA -0.10 0.28 0.60 -0.75 4.34 4.36 1nupA1 ARG 4 HB2 -0.05 -0.09 -0.14 -0.04 1.90 1.58 1nupA1 ARG 4 HB3 -0.04 -0.07 -0.55 -0.04 1.80 1.10 1nupA1 ARG 4 HG2 -0.09 0.05 -0.47 -0.04 1.67 1.11 1nupA1 ARG 4 HG3 -0.07 -0.06 -0.19 -0.04 1.67 1.30 1nupA1 ARG 4 HD2 -0.10 -0.10 -0.12 -0.04 3.22 2.86 1nupA1 ARG 4 HD3 -0.13 0.15 -0.26 -0.04 3.22 2.94 1nupA1 ILE 5 H -0.11 0.73 0.35 -0.55 8.25 8.67 1nupA1 ILE 5 HA 0.02 0.14 0.61 -0.75 4.18 4.20 1nupA1 ILE 5 HB 0.01 -0.03 0.21 -0.04 1.89 2.04 1nupA1 ILE 5 HG12 -0.01 0.01 0.03 -0.04 1.49 1.48 1nupA1 ILE 5 HG13 -0.11 0.09 0.09 -0.04 1.21 1.25 1nupA1 ILE 5 HG23 0.16 0.01 -0.10 -0.04 0.93 0.96 1nupA1 ILE 5 HD13 -0.03 -0.02 0.02 -0.04 0.88 0.81 1nupA1 PRO 6 HA 0.07 0.22 0.61 -0.51 4.44 4.83 1nupA1 PRO 6 HB2 0.05 -0.04 0.02 -0.04 2.28 2.27 1nupA1 PRO 6 HB3 0.04 0.00 0.08 -0.04 2.02 2.11 1nupA1 PRO 6 HG2 0.03 0.12 -0.01 -0.04 2.03 2.13 1nupA1 PRO 6 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1nupA1 PRO 6 HD2 0.06 0.07 0.16 -0.04 3.68 3.93 1nupA1 PRO 6 HD3 0.03 0.21 0.28 -0.04 3.65 4.13 1nupA1 VAL 7 H 0.10 0.49 0.41 -0.55 8.24 8.69 1nupA1 VAL 7 HA 0.09 0.40 1.08 -0.75 4.13 4.95 1nupA1 VAL 7 HB 0.06 -0.15 -0.09 -0.04 2.12 1.91 1nupA1 VAL 7 HG13 -0.00 -0.00 -0.26 -0.04 0.97 0.67 1nupA1 VAL 7 HG23 0.07 0.05 -0.28 -0.04 0.95 0.75 1nupA1 VAL 8 H 0.10 0.74 0.32 -0.55 8.24 8.85 1nupA1 VAL 8 HA 0.15 0.17 1.00 -0.75 4.13 4.69 1nupA1 VAL 8 HB 0.09 0.01 0.01 -0.04 2.12 2.18 1nupA1 VAL 8 HG13 0.07 -0.02 -0.25 -0.04 0.97 0.73 1nupA1 VAL 8 HG23 0.08 0.00 -0.19 -0.04 0.95 0.80 1nupA1 LEU 9 H 0.23 0.60 0.37 -0.55 8.37 9.03 1nupA1 LEU 9 HA 0.08 0.31 0.99 -0.75 4.35 4.97 1nupA1 LEU 9 HB2 0.38 -0.08 0.20 -0.04 1.64 2.10 1nupA1 LEU 9 HB3 0.04 -0.05 -0.01 -0.04 1.64 1.58 1nupA1 LEU 9 HG 0.21 0.03 -0.14 -0.04 1.64 1.70 1nupA1 LEU 9 HD13 0.26 -0.02 -0.11 -0.04 0.93 1.01 1nupA1 LEU 9 HD23 0.01 0.03 -0.18 -0.04 0.89 0.71 1nupA1 LEU 10 H 0.03 0.74 0.39 -0.55 8.37 8.98 1nupA1 LEU 10 HA 0.05 0.22 1.08 -0.75 4.35 4.94 1nupA1 LEU 10 HB2 -0.06 0.05 -0.12 -0.04 1.64 1.47 1nupA1 LEU 10 HB3 -0.01 0.02 0.03 -0.04 1.64 1.64 1nupA1 LEU 10 HG 0.02 -0.09 -0.43 -0.04 1.64 1.10 1nupA1 LEU 10 HD13 -0.19 0.03 -0.11 -0.04 0.93 0.63 1nupA1 LEU 10 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 1nupA1 ALA 11 H 0.16 0.78 0.38 -0.55 8.40 9.17 1nupA1 ALA 11 HA 0.05 0.27 1.11 -0.75 4.34 5.01 1nupA1 ALA 11 HB3 0.15 -0.03 0.06 -0.04 1.41 1.55 1nupA1 CYS 12 H 0.10 0.26 0.19 -0.55 8.50 8.51 1nupA1 CYS 12 HA 0.21 0.35 0.91 -0.75 4.58 5.29 1nupA1 CYS 12 HB2 0.11 -0.03 0.14 -0.04 2.97 3.15 1nupA1 CYS 12 HB3 0.08 -0.02 0.01 -0.04 2.97 3.00 1nupA1 GLY 13 H 0.18 0.55 0.21 -0.55 8.43 8.82 1nupA1 GLY 13 HA2 -0.12 0.07 0.35 -0.51 4.01 3.80 1nupA1 GLY 13 HA3 -0.49 0.01 0.37 -0.51 4.01 3.39 1nupA1 SER 14 H -0.22 0.12 0.11 -0.55 8.46 7.92 1nupA1 SER 14 HA 0.03 0.14 0.54 -0.75 4.49 4.44 1nupA1 SER 14 HB2 -0.07 -0.11 0.11 -0.04 3.95 3.85 1nupA1 SER 14 HB3 0.03 0.07 -0.11 -0.04 3.93 3.88 1nupA1 PHE 15 H -0.63 0.01 -0.13 -0.55 8.34 7.04 1nupA1 PHE 15 HA -0.05 -0.02 -0.01 -0.75 4.62 3.78 1nupA1 PHE 15 HB2 -0.01 0.24 -0.02 -0.04 3.15 3.31 1nupA1 PHE 15 HB3 -0.01 -0.05 0.05 -0.04 3.06 3.00 1nupA1 PHE 15 HD2 -0.12 0.02 -0.24 -0.04 7.28 6.90 1nupA1 PHE 15 HE2 -0.08 0.05 -0.22 -0.04 7.38 7.09 1nupA1 PHE 15 HZ -0.01 0.05 -0.25 -0.04 7.32 7.07 1nupA1 ASN 16 H 0.10 0.06 -0.27 -0.55 8.53 7.87 1nupA1 ASN 16 HA 0.23 0.20 0.69 -0.75 4.76 5.13 1nupA1 ASN 16 HB2 0.12 0.08 -0.29 -0.04 2.88 2.75 1nupA1 ASN 16 HB3 0.08 -0.07 0.03 -0.04 2.79 2.79 1nupA1 ASN 16 HD21 0.20 0.13 0.14 -0.04 7.03 7.46 1nupA1 ASN 16 HD22 0.10 -0.05 0.03 -0.04 7.74 7.79 1nupA1 PRO 17 HA 0.20 0.32 -0.07 -0.51 4.44 4.38 1nupA1 PRO 17 HB2 0.13 0.06 -0.04 -0.04 2.28 2.39 1nupA1 PRO 17 HB3 0.25 0.05 -0.03 -0.04 2.02 2.25 1nupA1 PRO 17 HG2 0.00 0.03 -0.24 -0.04 2.03 1.78 1nupA1 PRO 17 HG3 -0.09 0.06 -0.08 -0.04 2.03 1.89 1nupA1 PRO 17 HD2 -0.16 -0.01 0.20 -0.04 3.68 3.67 1nupA1 PRO 17 HD3 -0.65 0.18 0.15 -0.04 3.65 3.29 1nupA1 ILE 18 H 0.18 0.21 -0.05 -0.55 8.25 8.04 1nupA1 ILE 18 HA 0.64 -0.07 0.40 -0.75 4.18 4.40 1nupA1 ILE 18 HB 0.14 0.08 0.05 -0.04 1.89 2.11 1nupA1 ILE 18 HG12 0.18 0.05 -0.13 -0.04 1.49 1.55 1nupA1 ILE 18 HG13 0.45 -0.12 0.03 -0.04 1.21 1.54 1nupA1 ILE 18 HG23 0.05 0.01 -0.13 -0.04 0.93 0.82 1nupA1 ILE 18 HD13 -0.16 0.03 -0.07 -0.04 0.88 0.63 1nupA1 THR 19 H 0.46 0.01 0.20 -0.55 8.28 8.41 1nupA1 THR 19 HA 0.03 0.30 1.00 -0.75 4.39 4.97 1nupA1 THR 19 HB -0.09 0.15 0.17 -0.04 4.32 4.51 1nupA1 THR 19 HG23 -0.08 0.05 -0.17 -0.04 1.22 0.98 1nupA1 ASN 20 H 0.01 0.75 0.35 -0.55 8.53 9.10 1nupA1 ASN 20 HA 0.05 0.08 0.41 -0.75 4.76 4.54 1nupA1 ASN 20 HB2 0.03 0.17 0.04 -0.04 2.88 3.08 1nupA1 ASN 20 HB3 0.04 0.01 -0.04 -0.04 2.79 2.76 1nupA1 ASN 20 HD21 0.07 -0.08 -0.44 -0.04 7.03 6.54 1nupA1 ASN 20 HD22 0.07 0.25 -0.34 -0.04 7.74 7.68 1nupA1 MET 21 H -0.06 0.13 -0.17 -0.55 8.47 7.82 1nupA1 MET 21 HA 0.02 0.15 0.50 -0.75 4.52 4.44 1nupA1 MET 21 HB2 -0.03 0.02 0.09 -0.04 2.15 2.19 1nupA1 MET 21 HB3 -0.15 -0.02 0.09 -0.04 2.03 1.92 1nupA1 MET 21 HG2 0.01 -0.01 -0.30 -0.04 2.63 2.28 1nupA1 MET 21 HG3 0.01 0.05 0.05 -0.04 2.56 2.62 1nupA1 MET 21 HE3 0.00 -0.00 0.14 -0.04 2.10 2.20 1nupA1 HIS 22 H -0.13 0.05 -0.18 -0.55 8.41 7.61 1nupA1 HIS 22 HA 0.13 0.08 0.40 -0.75 4.63 4.48 1nupA1 HIS 22 HB2 0.22 0.09 0.09 -0.04 3.26 3.62 1nupA1 HIS 22 HB3 0.43 0.08 -0.03 -0.04 3.20 3.63 1nupA1 HIS 22 HD2 0.02 0.06 -0.00 -0.04 6.97 7.00 1nupA1 HIS 22 HE1 0.01 0.16 0.01 -0.04 7.75 7.88 1nupA1 LEU 23 H 0.18 0.35 -0.29 -0.55 8.37 8.06 1nupA1 LEU 23 HA 0.21 0.07 0.44 -0.75 4.35 4.32 1nupA1 LEU 23 HB2 0.08 0.07 0.10 -0.04 1.64 1.84 1nupA1 LEU 23 HB3 0.04 0.03 -0.03 -0.04 1.64 1.63 1nupA1 LEU 23 HG 0.11 -0.03 -0.03 -0.04 1.64 1.64 1nupA1 LEU 23 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.76 1nupA1 LEU 23 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.65 1nupA1 ARG 24 H 0.12 0.48 -0.17 -0.55 8.46 8.34 1nupA1 ARG 24 HA 0.13 0.03 0.39 -0.75 4.34 4.13 1nupA1 ARG 24 HB2 0.07 0.08 0.14 -0.04 1.90 2.15 1nupA1 ARG 24 HB3 0.07 0.06 0.17 -0.04 1.80 2.06 1nupA1 ARG 24 HG2 0.05 -0.01 -0.02 -0.04 1.67 1.65 1nupA1 ARG 24 HG3 0.07 -0.04 -0.16 -0.04 1.67 1.50 1nupA1 ARG 24 HD2 0.09 -0.04 0.11 -0.04 3.22 3.35 1nupA1 ARG 24 HD3 0.06 0.03 0.02 -0.04 3.22 3.29 1nupA1 MET 25 H 0.14 0.42 -0.39 -0.55 8.47 8.09 1nupA1 MET 25 HA 0.05 -0.00 0.38 -0.75 4.52 4.19 1nupA1 MET 25 HB2 0.06 0.22 0.07 -0.04 2.15 2.46 1nupA1 MET 25 HB3 -0.06 -0.03 -0.09 -0.04 2.03 1.82 1nupA1 MET 25 HG2 0.02 -0.04 0.01 -0.04 2.63 2.59 1nupA1 MET 25 HG3 0.07 0.24 0.08 -0.04 2.56 2.91 1nupA1 MET 25 HE3 -0.05 0.00 -0.17 -0.04 2.10 1.84 1nupA1 PHE 26 H 0.34 0.33 -0.30 -0.55 8.34 8.16 1nupA1 PHE 26 HA 0.17 0.05 0.40 -0.75 4.62 4.48 1nupA1 PHE 26 HB2 -0.00 0.20 0.11 -0.04 3.15 3.41 1nupA1 PHE 26 HB3 0.05 -0.00 -0.13 -0.04 3.06 2.93 1nupA1 PHE 26 HD2 -0.05 0.09 0.02 -0.04 7.28 7.29 1nupA1 PHE 26 HE2 -0.06 -0.00 -0.06 -0.04 7.38 7.21 1nupA1 PHE 26 HZ -0.10 0.11 -0.18 -0.04 7.32 7.11 1nupA1 GLU 27 H 0.33 0.32 -0.20 -0.55 8.60 8.50 1nupA1 GLU 27 HA 0.37 0.06 0.47 -0.75 4.29 4.44 1nupA1 GLU 27 HB2 0.17 0.09 0.15 -0.04 2.09 2.45 1nupA1 GLU 27 HB3 0.16 -0.01 0.01 -0.04 1.99 2.11 1nupA1 GLU 27 HG2 0.29 0.07 0.03 -0.04 2.34 2.69 1nupA1 GLU 27 HG3 0.18 -0.02 -0.01 -0.04 2.34 2.45 1nupA1 VAL 28 H 0.13 0.63 -0.06 -0.55 8.24 8.39 1nupA1 VAL 28 HA 0.06 0.03 0.37 -0.75 4.13 3.84 1nupA1 VAL 28 HB 0.05 0.05 0.07 -0.04 2.12 2.24 1nupA1 VAL 28 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.66 1nupA1 VAL 28 HG23 0.05 0.03 0.01 -0.04 0.95 1.00 1nupA1 ALA 29 H 0.08 0.56 -0.25 -0.55 8.40 8.24 1nupA1 ALA 29 HA 0.04 -0.01 0.31 -0.75 4.34 3.93 1nupA1 ALA 29 HB3 0.01 0.02 0.02 -0.04 1.41 1.41 1nupA1 ARG 30 H 0.09 0.57 -0.19 -0.55 8.46 8.38 1nupA1 ARG 30 HA -0.23 0.02 0.41 -0.75 4.34 3.78 1nupA1 ARG 30 HB2 -0.38 0.02 0.08 -0.04 1.90 1.58 1nupA1 ARG 30 HB3 -0.24 0.07 0.16 -0.04 1.80 1.74 1nupA1 ARG 30 HG2 -0.85 -0.00 -0.25 -0.04 1.67 0.53 1nupA1 ARG 30 HG3 -0.93 -0.07 0.03 -0.04 1.67 0.66 1nupA1 ARG 30 HD2 -0.75 0.07 -0.03 -0.04 3.22 2.47 1nupA1 ARG 30 HD3 -1.92 -0.01 -0.07 -0.04 3.22 1.17 1nupA1 ASP 31 H -0.06 0.56 -0.12 -0.55 8.40 8.23 1nupA1 ASP 31 HA -0.10 0.03 0.38 -0.75 4.63 4.19 1nupA1 ASP 31 HB2 0.02 0.08 0.15 -0.04 2.71 2.92 1nupA1 ASP 31 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.64 1nupA1 HIS 32 H 0.09 0.51 -0.22 -0.55 8.41 8.24 1nupA1 HIS 32 HA 0.02 0.01 0.42 -0.75 4.63 4.32 1nupA1 HIS 32 HB2 0.01 -0.07 0.09 -0.04 3.26 3.25 1nupA1 HIS 32 HB3 -0.01 0.11 0.10 -0.04 3.20 3.36 1nupA1 HIS 32 HD2 0.02 0.02 -0.27 -0.04 6.97 6.69 1nupA1 HIS 32 HE1 0.05 -0.02 0.03 -0.04 7.75 7.77 1nupA1 LEU 33 H -0.00 0.57 -0.11 -0.55 8.37 8.28 1nupA1 LEU 33 HA -0.09 0.02 0.36 -0.75 4.35 3.88 1nupA1 LEU 33 HB2 -0.09 0.06 0.08 -0.04 1.64 1.65 1nupA1 LEU 33 HB3 -0.04 -0.05 -0.09 -0.04 1.64 1.42 1nupA1 LEU 33 HG -0.06 0.11 0.01 -0.04 1.64 1.65 1nupA1 LEU 33 HD13 -0.21 -0.01 -0.14 -0.04 0.93 0.52 1nupA1 LEU 33 HD23 -0.59 -0.01 -0.08 -0.04 0.89 0.18 1nupA1 HIS 34 H -0.02 0.59 -0.16 -0.55 8.41 8.28 1nupA1 HIS 34 HA -0.01 0.19 0.50 -0.75 4.63 4.55 1nupA1 HIS 34 HB2 -0.05 0.06 0.17 -0.04 3.26 3.40 1nupA1 HIS 34 HB3 -0.04 -0.05 0.05 -0.04 3.20 3.11 1nupA1 HIS 34 HD2 -0.03 0.03 -0.21 -0.04 6.97 6.72 1nupA1 HIS 34 HE1 -0.21 0.03 0.02 -0.04 7.75 7.54 1nupA1 GLN 35 H 0.01 0.54 -0.22 -0.55 8.47 8.26 1nupA1 GLN 35 HA 0.01 0.01 0.42 -0.75 4.36 4.04 1nupA1 GLN 35 HB2 -0.07 0.15 0.18 -0.04 2.15 2.37 1nupA1 GLN 35 HB3 -0.02 -0.09 0.09 -0.04 2.02 1.96 1nupA1 GLN 35 HG2 0.01 -0.08 0.05 -0.04 2.40 2.35 1nupA1 GLN 35 HG3 0.02 0.24 0.12 -0.04 2.39 2.73 1nupA1 GLN 35 HE21 0.03 -0.06 -0.00 -0.04 6.97 6.90 1nupA1 GLN 35 HE22 0.02 -0.00 0.01 -0.04 7.69 7.68 1nupA1 THR 36 H -0.04 0.36 -0.40 -0.55 8.28 7.66 1nupA1 THR 36 HA -0.02 0.04 0.52 -0.75 4.39 4.18 1nupA1 THR 36 HB 0.07 -0.03 0.14 -0.04 4.32 4.45 1nupA1 THR 36 HG23 -0.08 0.04 0.06 -0.04 1.22 1.21 1nupA1 GLY 37 H 0.00 0.46 -0.40 -0.55 8.43 7.95 1nupA1 GLY 37 HA2 -0.04 0.08 0.34 -0.51 4.01 3.88 1nupA1 GLY 37 HA3 -0.04 0.04 0.36 -0.51 4.01 3.86 1nupA1 MET 38 H -0.09 0.05 -0.39 -0.55 8.47 7.50 1nupA1 MET 38 HA -0.18 0.32 1.10 -0.75 4.52 5.01 1nupA1 MET 38 HB2 -0.39 0.00 0.15 -0.04 2.15 1.87 1nupA1 MET 38 HB3 -0.19 0.04 -0.05 -0.04 2.03 1.78 1nupA1 MET 38 HG2 -0.22 -0.03 -0.06 -0.04 2.63 2.29 1nupA1 MET 38 HG3 -1.40 -0.01 -0.13 -0.04 2.56 0.98 1nupA1 MET 38 HE3 -0.13 -0.00 -0.00 -0.04 2.10 1.92 1nupA1 TYR 39 H 0.01 0.17 0.03 -0.55 8.29 7.94 1nupA1 TYR 39 HA -0.01 0.29 1.04 -0.75 4.56 5.13 1nupA1 TYR 39 HB2 0.00 -0.03 -0.16 -0.04 3.06 2.83 1nupA1 TYR 39 HB3 0.01 0.00 -0.08 -0.04 2.98 2.87 1nupA1 TYR 39 HD2 -0.04 0.09 -0.04 -0.04 7.15 7.12 1nupA1 TYR 39 HE2 0.01 0.02 -0.05 -0.04 6.85 6.78 1nupA1 GLN 40 H 0.15 0.70 0.10 -0.55 8.47 8.88 1nupA1 GLN 40 HA -0.06 0.10 0.71 -0.75 4.36 4.35 1nupA1 GLN 40 HB2 -0.07 0.02 -0.20 -0.04 2.15 1.86 1nupA1 GLN 40 HB3 0.01 0.02 -0.09 -0.04 2.02 1.92 1nupA1 GLN 40 HG2 0.00 0.01 -0.36 -0.04 2.40 2.01 1nupA1 GLN 40 HG3 -0.14 -0.01 -0.05 -0.04 2.39 2.16 1nupA1 GLN 40 HE21 -0.06 -0.03 -0.04 -0.04 6.97 6.80 1nupA1 GLN 40 HE22 -0.13 -0.00 -0.04 -0.04 7.69 7.48 1nupA1 VAL 41 H 0.63 0.14 0.05 -0.55 8.24 8.50 1nupA1 VAL 41 HA 0.09 0.21 0.75 -0.75 4.13 4.42 1nupA1 VAL 41 HB -0.31 -0.04 0.12 -0.04 2.12 1.85 1nupA1 VAL 41 HG13 0.08 -0.01 -0.09 -0.04 0.97 0.91 1nupA1 VAL 41 HG23 -0.08 -0.00 -0.05 -0.04 0.95 0.77 1nupA1 ILE 42 H 0.11 0.62 0.44 -0.55 8.25 8.86 1nupA1 ILE 42 HA 0.07 0.19 1.01 -0.75 4.18 4.70 1nupA1 ILE 42 HB 0.07 -0.02 0.11 -0.04 1.89 2.01 1nupA1 ILE 42 HG12 0.09 0.06 -0.00 -0.04 1.49 1.59 1nupA1 ILE 42 HG13 0.10 0.00 -0.21 -0.04 1.21 1.06 1nupA1 ILE 42 HG23 0.05 0.03 -0.09 -0.04 0.93 0.87 1nupA1 ILE 42 HD13 0.05 0.00 -0.07 -0.04 0.88 0.82 1nupA1 GLN 43 H 0.25 0.23 0.26 -0.55 8.47 8.66 1nupA1 GLN 43 HA 0.40 0.25 0.59 -0.75 4.36 4.85 1nupA1 GLN 43 HB2 0.12 0.18 -0.13 -0.04 2.15 2.28 1nupA1 GLN 43 HB3 0.12 -0.09 -0.06 -0.04 2.02 1.94 1nupA1 GLN 43 HG2 0.04 -0.08 -0.21 -0.04 2.40 2.11 1nupA1 GLN 43 HG3 0.05 0.15 0.24 -0.04 2.39 2.79 1nupA1 GLN 43 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 1nupA1 GLN 43 HE22 0.02 0.05 -0.02 -0.04 7.69 7.69 1nupA1 GLY 44 H -0.01 0.70 0.45 -0.55 8.43 9.03 1nupA1 GLY 44 HA2 0.24 0.21 1.02 -0.51 4.01 4.97 1nupA1 GLY 44 HA3 -0.38 -0.09 0.35 -0.51 4.01 3.38 1nupA1 ILE 45 H 0.16 0.67 0.38 -0.55 8.25 8.91 1nupA1 ILE 45 HA -0.18 0.32 1.10 -0.75 4.18 4.68 1nupA1 ILE 45 HB -0.13 -0.06 0.13 -0.04 1.89 1.79 1nupA1 ILE 45 HG12 -0.09 0.07 -0.15 -0.04 1.49 1.28 1nupA1 ILE 45 HG13 -0.04 -0.05 -0.47 -0.04 1.21 0.61 1nupA1 ILE 45 HG23 -0.24 -0.01 -0.20 -0.04 0.93 0.44 1nupA1 ILE 45 HD13 -0.15 0.00 -0.15 -0.04 0.88 0.54 1nupA1 ILE 46 H -0.24 0.71 0.36 -0.55 8.25 8.53 1nupA1 ILE 46 HA -0.12 0.12 0.88 -0.75 4.18 4.30 1nupA1 ILE 46 HB -0.38 0.00 0.09 -0.04 1.89 1.57 1nupA1 ILE 46 HG12 -0.57 0.01 -0.20 -0.04 1.49 0.69 1nupA1 ILE 46 HG13 -0.47 -0.02 -0.12 -0.04 1.21 0.55 1nupA1 ILE 46 HG23 -1.15 -0.02 -0.20 -0.04 0.93 -0.48 1nupA1 ILE 46 HD13 -0.15 0.00 -0.06 -0.04 0.88 0.63 1nupA1 SER 47 H 0.04 0.66 0.23 -0.55 8.46 8.84 1nupA1 SER 47 HA 0.01 0.30 1.03 -0.75 4.49 5.07 1nupA1 SER 47 HB2 0.02 -0.00 -0.12 -0.04 3.95 3.81 1nupA1 SER 47 HB3 0.10 -0.03 0.13 -0.04 3.93 4.09 1nupA1 PRO 48 HA 0.39 0.17 0.45 -0.51 4.44 4.94 1nupA1 PRO 48 HB2 0.07 -0.02 0.00 -0.04 2.28 2.28 1nupA1 PRO 48 HB3 0.15 0.14 0.02 -0.04 2.02 2.30 1nupA1 PRO 48 HG2 -0.04 -0.00 -0.12 -0.04 2.03 1.83 1nupA1 PRO 48 HG3 -0.05 -0.00 -0.12 -0.04 2.03 1.82 1nupA1 PRO 48 HD2 -0.00 0.11 0.12 -0.04 3.68 3.87 1nupA1 PRO 48 HD3 -0.13 0.20 -0.27 -0.04 3.65 3.41 1nupA1 VAL 49 H 0.13 0.32 0.24 -0.55 8.24 8.38 1nupA1 VAL 49 HA 0.07 0.04 0.35 -0.75 4.13 3.84 1nupA1 VAL 49 HB 0.00 -0.06 -0.06 -0.04 2.12 1.96 1nupA1 VAL 49 HG13 0.13 0.04 -0.17 -0.04 0.97 0.93 1nupA1 VAL 49 HG23 -0.05 -0.01 0.04 -0.04 0.95 0.88 1nupA1 ASN 50 H 0.15 0.01 0.10 -0.55 8.53 8.24 1nupA1 ASN 50 HA 0.04 0.16 0.46 -0.75 4.76 4.68 1nupA1 ASN 50 HB2 0.05 0.11 0.01 -0.04 2.88 3.01 1nupA1 ASN 50 HB3 0.23 -0.20 0.00 -0.04 2.79 2.78 1nupA1 ASN 50 HD21 -0.08 0.60 -0.24 -0.04 7.03 7.27 1nupA1 ASN 50 HD22 -0.11 0.17 -0.06 -0.04 7.74 7.70 1nupA1 ASP 51 H 0.04 0.23 0.20 -0.55 8.40 8.33 1nupA1 ASP 51 HA 0.07 0.15 0.44 -0.75 4.63 4.53 1nupA1 ASP 51 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 1nupA1 ASP 51 HB3 0.02 0.06 0.09 -0.04 2.70 2.84 1nupA1 THR 52 H 0.09 -0.00 -0.33 -0.55 8.28 7.48 1nupA1 THR 52 HA 0.02 0.19 0.52 -0.75 4.39 4.37 1nupA1 THR 52 HB 0.05 0.04 0.14 -0.04 4.32 4.50 1nupA1 THR 52 HG23 0.03 0.03 0.08 -0.04 1.22 1.32 1nupA1 TYR 53 H 0.18 0.27 -0.41 -0.55 8.29 7.78 1nupA1 TYR 53 HA -0.31 -0.02 0.43 -0.75 4.56 3.91 1nupA1 TYR 53 HB2 -0.02 -0.15 0.07 -0.04 3.06 2.92 1nupA1 TYR 53 HB3 -0.04 0.17 0.01 -0.04 2.98 3.08 1nupA1 TYR 53 HD2 -1.02 0.02 -0.08 -0.04 7.15 6.03 1nupA1 TYR 53 HE2 -0.55 -0.01 -0.03 -0.04 6.85 6.22 1nupA1 GLY 54 H -1.00 0.01 0.14 -0.55 8.43 7.04 1nupA1 GLY 54 HA2 -0.73 -0.03 0.37 -0.51 4.01 3.12 1nupA1 GLY 54 HA3 -0.79 -0.06 0.30 -0.51 4.01 2.96 1nupA1 LYS 55 H -0.28 -0.01 0.18 -0.55 8.42 7.75 1nupA1 LYS 55 HA -0.14 0.22 0.69 -0.75 4.32 4.35 1nupA1 LYS 55 HB2 -0.12 -0.05 0.06 -0.04 1.87 1.71 1nupA1 LYS 55 HB3 -0.09 0.03 0.07 -0.04 1.79 1.75 1nupA1 LYS 55 HG2 -0.13 0.07 -0.04 -0.04 1.46 1.32 1nupA1 LYS 55 HG3 -0.20 -0.09 0.02 -0.04 1.46 1.14 1nupA1 LYS 55 HD2 -0.10 -0.03 0.01 -0.04 1.69 1.53 1nupA1 LYS 55 HD3 -0.08 0.02 0.00 -0.04 1.68 1.59 1nupA1 LYS 55 HE2 -0.09 0.03 -0.01 -0.04 2.99 2.87 1nupA1 LYS 55 HE3 -0.12 -0.02 -0.01 -0.04 2.99 2.80 1nupA1 LYS 56 H -0.14 -0.08 0.03 -0.55 8.42 7.67 1nupA1 LYS 56 HA -0.04 0.10 0.58 -0.75 4.32 4.21 1nupA1 LYS 56 HB2 -0.05 -0.07 0.06 -0.04 1.87 1.78 1nupA1 LYS 56 HB3 -0.04 -0.02 -0.03 -0.04 1.79 1.67 1nupA1 LYS 56 HG2 0.01 0.22 -0.06 -0.04 1.46 1.59 1nupA1 LYS 56 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.47 1nupA1 LYS 56 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.56 1nupA1 LYS 56 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1nupA1 LYS 56 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 1nupA1 LYS 56 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1nupA1 ASP 57 H 0.00 0.08 0.14 -0.55 8.40 8.07 1nupA1 ASP 57 HA 0.00 0.19 0.68 -0.75 4.63 4.76 1nupA1 ASP 57 HB2 0.01 -0.05 0.14 -0.04 2.71 2.78 1nupA1 ASP 57 HB3 0.03 -0.00 -0.08 -0.04 2.70 2.61 1nupA1 LEU 58 H 0.04 0.26 0.16 -0.55 8.37 8.28 1nupA1 LEU 58 HA 0.11 0.09 0.87 -0.75 4.35 4.67 1nupA1 LEU 58 HB2 0.07 0.03 0.02 -0.04 1.64 1.72 1nupA1 LEU 58 HB3 0.10 0.04 -0.01 -0.04 1.64 1.72 1nupA1 LEU 58 HG 0.05 0.16 -0.22 -0.04 1.64 1.58 1nupA1 LEU 58 HD13 0.12 -0.01 -0.11 -0.04 0.93 0.89 1nupA1 LEU 58 HD23 0.08 -0.02 -0.17 -0.04 0.89 0.73 1nupA1 ALA 59 H 0.16 0.06 0.10 -0.55 8.40 8.17 1nupA1 ALA 59 HA 0.02 0.08 0.47 -0.75 4.34 4.15 1nupA1 ALA 59 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.39 1nupA1 ALA 60 H 0.15 0.10 0.16 -0.55 8.40 8.27 1nupA1 ALA 60 HA 0.03 0.15 0.42 -0.75 4.34 4.19 1nupA1 ALA 60 HB3 -0.07 0.00 0.14 -0.04 1.41 1.44 1nupA1 SER 61 H 0.02 0.21 0.20 -0.55 8.46 8.34 1nupA1 SER 61 HA 0.04 0.11 0.35 -0.75 4.49 4.24 1nupA1 SER 61 HB2 0.01 0.02 0.05 -0.04 3.95 4.00 1nupA1 SER 61 HB3 0.03 0.10 0.15 -0.04 3.93 4.17 1nupA1 HIS 62 H 0.01 0.08 -0.28 -0.55 8.41 7.68 1nupA1 HIS 62 HA -0.09 0.09 0.31 -0.75 4.63 4.19 1nupA1 HIS 62 HB2 -0.15 0.05 0.07 -0.04 3.26 3.19 1nupA1 HIS 62 HB3 -0.38 -0.06 0.03 -0.04 3.20 2.75 1nupA1 HIS 62 HD2 -0.24 -0.00 -0.20 -0.04 6.97 6.48 1nupA1 HIS 62 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.70 1nupA1 HIS 63 H -0.11 0.17 -0.28 -0.55 8.41 7.64 1nupA1 HIS 63 HA -0.06 0.07 0.49 -0.75 4.63 4.37 1nupA1 HIS 63 HB2 0.05 0.13 0.03 -0.04 3.26 3.43 1nupA1 HIS 63 HB3 0.15 -0.02 -0.04 -0.04 3.20 3.25 1nupA1 HIS 63 HD2 0.01 -0.14 0.09 -0.04 6.97 6.88 1nupA1 HIS 63 HE1 0.01 0.05 -0.01 -0.04 7.75 7.76 1nupA1 ARG 64 H 0.07 0.45 -0.13 -0.55 8.46 8.30 1nupA1 ARG 64 HA 0.06 -0.02 0.52 -0.75 4.34 4.15 1nupA1 ARG 64 HB2 0.07 0.01 0.11 -0.04 1.90 2.05 1nupA1 ARG 64 HB3 0.12 0.09 0.12 -0.04 1.80 2.09 1nupA1 ARG 64 HG2 0.18 -0.09 0.08 -0.04 1.67 1.80 1nupA1 ARG 64 HG3 0.14 0.02 -0.14 -0.04 1.67 1.65 1nupA1 ARG 64 HD2 0.15 0.36 -0.11 -0.04 3.22 3.58 1nupA1 ARG 64 HD3 0.16 -0.23 -0.11 -0.04 3.22 3.00 1nupA1 VAL 65 H -0.07 0.77 -0.09 -0.55 8.24 8.30 1nupA1 VAL 65 HA -0.10 0.01 0.43 -0.75 4.13 3.72 1nupA1 VAL 65 HB -0.15 0.15 0.12 -0.04 2.12 2.20 1nupA1 VAL 65 HG13 -0.11 -0.02 -0.14 -0.04 0.97 0.66 1nupA1 VAL 65 HG23 -0.04 0.00 -0.00 -0.04 0.95 0.87 1nupA1 ALA 66 H -0.27 0.43 -0.21 -0.55 8.40 7.80 1nupA1 ALA 66 HA -0.26 0.03 0.38 -0.75 4.34 3.74 1nupA1 ALA 66 HB3 -0.57 0.04 0.12 -0.04 1.41 0.96 1nupA1 MET 67 H -0.35 0.76 -0.04 -0.55 8.47 8.29 1nupA1 MET 67 HA -0.27 -0.01 0.40 -0.75 4.52 3.89 1nupA1 MET 67 HB2 -0.05 0.11 0.16 -0.04 2.15 2.33 1nupA1 MET 67 HB3 -0.01 -0.12 0.04 -0.04 2.03 1.89 1nupA1 MET 67 HG2 -0.12 -0.05 0.05 -0.04 2.63 2.47 1nupA1 MET 67 HG3 -0.29 0.26 0.09 -0.04 2.56 2.58 1nupA1 MET 67 HE3 0.21 0.01 -0.18 -0.04 2.10 2.09 1nupA1 ALA 68 H -0.13 0.60 -0.26 -0.55 8.40 8.07 1nupA1 ALA 68 HA -0.12 -0.08 0.45 -0.75 4.34 3.84 1nupA1 ALA 68 HB3 -0.21 0.02 0.09 -0.04 1.41 1.26 1nupA1 ARG 69 H -0.16 0.67 -0.09 -0.55 8.46 8.33 1nupA1 ARG 69 HA -0.13 -0.02 0.37 -0.75 4.34 3.81 1nupA1 ARG 69 HB2 -0.12 0.00 0.12 -0.04 1.90 1.87 1nupA1 ARG 69 HB3 -0.13 0.12 0.19 -0.04 1.80 1.94 1nupA1 ARG 69 HG2 -0.07 -0.01 -0.26 -0.04 1.67 1.29 1nupA1 ARG 69 HG3 -0.08 -0.01 0.04 -0.04 1.67 1.58 1nupA1 ARG 69 HD2 -0.07 -0.01 -0.01 -0.04 3.22 3.08 1nupA1 ARG 69 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.11 1nupA1 LEU 70 H -0.13 0.60 -0.14 -0.55 8.37 8.15 1nupA1 LEU 70 HA -0.05 0.06 0.45 -0.75 4.35 4.07 1nupA1 LEU 70 HB2 -0.08 0.05 0.06 -0.04 1.64 1.63 1nupA1 LEU 70 HB3 -0.01 -0.12 -0.09 -0.04 1.64 1.38 1nupA1 LEU 70 HG -0.10 0.13 0.04 -0.04 1.64 1.67 1nupA1 LEU 70 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 1nupA1 LEU 70 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 1nupA1 ALA 71 H -0.08 0.65 -0.16 -0.55 8.40 8.26 1nupA1 ALA 71 HA -0.03 -0.13 0.45 -0.75 4.34 3.88 1nupA1 ALA 71 HB3 -0.05 0.00 0.06 -0.04 1.41 1.38 1nupA1 LEU 72 H -0.11 0.53 -0.33 -0.55 8.37 7.91 1nupA1 LEU 72 HA -0.14 0.02 0.66 -0.75 4.35 4.14 1nupA1 LEU 72 HB2 -0.16 0.08 0.09 -0.04 1.64 1.60 1nupA1 LEU 72 HB3 -0.22 0.18 0.16 -0.04 1.64 1.72 1nupA1 LEU 72 HG -0.21 0.03 -0.07 -0.04 1.64 1.35 1nupA1 LEU 72 HD13 -0.31 -0.03 -0.36 -0.04 0.93 0.18 1nupA1 LEU 72 HD23 -0.36 -0.02 -0.13 -0.04 0.89 0.34 1nupA1 GLN 73 H -0.06 0.32 -0.39 -0.55 8.47 7.80 1nupA1 GLN 73 HA -0.05 0.09 0.44 -0.75 4.36 4.09 1nupA1 GLN 73 HB2 -0.03 0.11 0.20 -0.04 2.15 2.39 1nupA1 GLN 73 HB3 -0.02 -0.06 0.04 -0.04 2.02 1.94 1nupA1 GLN 73 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.33 1nupA1 GLN 73 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.38 1nupA1 GLN 73 HE21 -0.02 -0.01 0.03 -0.04 6.97 6.94 1nupA1 GLN 73 HE22 -0.01 -0.02 0.05 -0.04 7.69 7.67 1nupA1 THR 74 H -0.03 0.13 -0.33 -0.55 8.28 7.50 1nupA1 THR 74 HA -0.00 0.23 0.79 -0.75 4.39 4.66 1nupA1 THR 74 HB 0.02 -0.01 0.18 -0.04 4.32 4.46 1nupA1 THR 74 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.15 1nupA1 SER 75 H -0.07 0.64 -0.40 -0.55 8.46 8.08 1nupA1 SER 75 HA 0.00 0.11 0.95 -0.75 4.49 4.80 1nupA1 SER 75 HB2 -0.20 -0.04 0.07 -0.04 3.95 3.73 1nupA1 SER 75 HB3 -0.22 0.32 0.23 -0.04 3.93 4.22 1nupA1 ASP 76 H 0.18 0.12 0.12 -0.55 8.40 8.27 1nupA1 ASP 76 HA 0.05 0.31 0.91 -0.75 4.63 5.13 1nupA1 ASP 76 HB2 0.09 0.04 0.17 -0.04 2.71 2.96 1nupA1 ASP 76 HB3 0.08 0.01 0.00 -0.04 2.70 2.75 1nupA1 TRP 77 H -0.04 -0.15 -0.10 -0.55 7.97 7.13 1nupA1 TRP 77 HA -0.02 0.31 0.80 -0.75 4.62 4.95 1nupA1 TRP 77 HB2 0.00 0.07 -0.03 -0.04 3.23 3.23 1nupA1 TRP 77 HB3 0.00 0.06 -0.24 -0.04 3.23 3.01 1nupA1 TRP 77 HD1 -0.01 -0.11 -0.03 -0.04 7.22 7.03 1nupA1 TRP 77 HE1 0.01 -0.02 -0.06 -0.04 10.20 10.09 1nupA1 TRP 77 HE3 0.03 -0.05 -0.37 -0.04 7.59 7.15 1nupA1 TRP 77 HZ2 0.10 -0.07 -0.37 -0.04 7.44 7.07 1nupA1 TRP 77 HZ3 0.15 0.06 -0.27 -0.04 7.13 7.03 1nupA1 TRP 77 HH2 0.25 0.08 -0.10 -0.04 7.19 7.38 1nupA1 ILE 78 H -0.53 0.00 0.05 -0.55 8.25 7.22 1nupA1 ILE 78 HA -0.64 0.24 1.03 -0.75 4.18 4.06 1nupA1 ILE 78 HB -0.76 -0.02 0.03 -0.04 1.89 1.11 1nupA1 ILE 78 HG12 -2.43 0.06 -0.16 -0.04 1.49 -1.09 1nupA1 ILE 78 HG13 -2.27 -0.13 -0.11 -0.04 1.21 -1.34 1nupA1 ILE 78 HG23 -1.12 -0.02 -0.23 -0.04 0.93 -0.48 1nupA1 ILE 78 HD13 -0.98 -0.01 -0.06 -0.04 0.88 -0.21 1nupA1 ARG 79 H -0.31 0.65 0.34 -0.55 8.46 8.58 1nupA1 ARG 79 HA -0.21 0.17 0.87 -0.75 4.34 4.42 1nupA1 ARG 79 HB2 -0.10 0.01 0.09 -0.04 1.90 1.86 1nupA1 ARG 79 HB3 -0.11 0.05 -0.17 -0.04 1.80 1.52 1nupA1 ARG 79 HG2 -0.11 0.11 0.08 -0.04 1.67 1.71 1nupA1 ARG 79 HG3 -0.09 -0.05 -0.38 -0.04 1.67 1.11 1nupA1 ARG 79 HD2 -0.03 0.01 -0.06 -0.04 3.22 3.09 1nupA1 ARG 79 HD3 -0.03 0.03 -0.07 -0.04 3.22 3.11 1nupA1 VAL 80 H -0.15 0.18 0.16 -0.55 8.24 7.88 1nupA1 VAL 80 HA -0.20 0.16 1.00 -0.75 4.13 4.35 1nupA1 VAL 80 HB -0.20 -0.07 -0.04 -0.04 2.12 1.76 1nupA1 VAL 80 HG13 -0.11 0.02 0.04 -0.04 0.97 0.88 1nupA1 VAL 80 HG23 -0.13 0.01 -0.04 -0.04 0.95 0.74 1nupA1 ASP 81 H -0.06 0.70 0.29 -0.55 8.40 8.78 1nupA1 ASP 81 HA 0.04 0.23 0.89 -0.75 4.63 5.04 1nupA1 ASP 81 HB2 0.03 0.09 -0.11 -0.04 2.71 2.68 1nupA1 ASP 81 HB3 0.10 -0.04 0.10 -0.04 2.70 2.81 1nupA1 PRO 82 HA 0.03 0.12 0.56 -0.51 4.44 4.64 1nupA1 PRO 82 HB2 -0.00 0.02 0.03 -0.04 2.28 2.28 1nupA1 PRO 82 HB3 -0.02 0.02 0.03 -0.04 2.02 2.02 1nupA1 PRO 82 HG2 0.07 0.05 -0.09 -0.04 2.03 2.02 1nupA1 PRO 82 HG3 0.01 0.08 0.00 -0.04 2.03 2.08 1nupA1 PRO 82 HD2 0.08 0.13 0.18 -0.04 3.68 4.04 1nupA1 PRO 82 HD3 0.01 0.23 0.03 -0.04 3.65 3.87 1nupA1 TRP 83 H 0.30 0.14 -0.39 -0.55 7.97 7.48 1nupA1 TRP 83 HA -0.05 0.08 0.21 -0.75 4.62 4.11 1nupA1 TRP 83 HB2 -0.01 0.05 0.03 -0.04 3.23 3.27 1nupA1 TRP 83 HB3 -0.03 -0.02 0.02 -0.04 3.23 3.16 1nupA1 TRP 83 HD1 -0.12 0.02 -0.04 -0.04 7.22 7.04 1nupA1 TRP 83 HE1 -0.24 0.02 -0.06 -0.04 10.20 9.87 1nupA1 TRP 83 HE3 -0.19 -0.07 -0.14 -0.04 7.59 7.15 1nupA1 TRP 83 HZ2 -0.27 0.01 -0.05 -0.04 7.44 7.09 1nupA1 TRP 83 HZ3 -0.18 -0.07 -0.08 -0.04 7.13 6.77 1nupA1 TRP 83 HH2 -0.19 -0.01 -0.09 -0.04 7.19 6.86 1nupA1 GLU 84 H 0.35 0.16 -0.19 -0.55 8.60 8.37 1nupA1 GLU 84 HA -0.53 0.04 0.35 -0.75 4.29 3.40 1nupA1 GLU 84 HB2 0.29 -0.03 0.04 -0.04 2.09 2.36 1nupA1 GLU 84 HB3 0.13 0.10 -0.00 -0.04 1.99 2.17 1nupA1 GLU 84 HG2 -0.03 0.02 -0.31 -0.04 2.34 1.98 1nupA1 GLU 84 HG3 -0.09 -0.06 -0.00 -0.04 2.34 2.15 1nupA1 SER 85 H -0.03 0.17 -0.26 -0.55 8.46 7.79 1nupA1 SER 85 HA -0.05 -0.05 0.32 -0.75 4.49 3.95 1nupA1 SER 85 HB2 -0.00 -0.14 0.01 -0.04 3.95 3.78 1nupA1 SER 85 HB3 0.02 0.23 -0.11 -0.04 3.93 4.02 1nupA1 GLU 86 H -0.20 0.41 -0.37 -0.55 8.60 7.90 1nupA1 GLU 86 HA -0.11 0.03 0.56 -0.75 4.29 4.01 1nupA1 GLU 86 HB2 -0.22 0.11 0.04 -0.04 2.09 1.98 1nupA1 GLU 86 HB3 -0.14 -0.07 0.05 -0.04 1.99 1.80 1nupA1 GLU 86 HG2 -0.04 -0.05 -0.03 -0.04 2.34 2.18 1nupA1 GLU 86 HG3 -0.05 0.03 -0.10 -0.04 2.34 2.18 1nupA1 GLN 87 H -0.38 0.28 -0.41 -0.55 8.47 7.41 1nupA1 GLN 87 HA -0.33 0.05 0.51 -0.75 4.36 3.84 1nupA1 GLN 87 HB2 -0.38 0.17 0.05 -0.04 2.15 1.95 1nupA1 GLN 87 HB3 -0.35 -0.16 0.12 -0.04 2.02 1.59 1nupA1 GLN 87 HG2 -1.21 0.19 0.08 -0.04 2.40 1.42 1nupA1 GLN 87 HG3 -1.13 -0.09 -0.00 -0.04 2.39 1.13 1nupA1 GLN 87 HE21 -0.78 -0.05 -0.11 -0.04 6.97 6.00 1nupA1 GLN 87 HE22 -1.42 0.40 -0.05 -0.04 7.69 6.58 1nupA1 ALA 88 H -0.15 0.08 0.16 -0.55 8.40 7.94 1nupA1 ALA 88 HA -0.07 0.09 0.39 -0.75 4.34 4.00 1nupA1 ALA 88 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.42 1nupA1 GLN 89 H -0.09 0.09 -0.12 -0.55 8.47 7.81 1nupA1 GLN 89 HA 0.03 0.17 0.83 -0.75 4.36 4.63 1nupA1 GLN 89 HB2 0.01 -0.04 -0.04 -0.04 2.15 2.04 1nupA1 GLN 89 HB3 0.09 0.02 0.06 -0.04 2.02 2.15 1nupA1 GLN 89 HG2 0.05 0.00 0.06 -0.04 2.40 2.47 1nupA1 GLN 89 HG3 0.01 0.06 -0.45 -0.04 2.39 1.96 1nupA1 GLN 89 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1nupA1 GLN 89 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 1nupA1 TRP 90 H 0.26 0.10 0.08 -0.55 7.97 7.85 1nupA1 TRP 90 HA -0.06 0.00 0.40 -0.75 4.62 4.21 1nupA1 TRP 90 HB2 0.07 -0.03 0.00 -0.04 3.23 3.24 1nupA1 TRP 90 HB3 0.04 0.04 -0.01 -0.04 3.23 3.25 1nupA1 TRP 90 HD1 -0.22 -0.07 0.07 -0.04 7.22 6.96 1nupA1 TRP 90 HE1 -0.64 -0.03 -0.02 -0.04 10.20 9.48 1nupA1 TRP 90 HE3 0.02 0.03 -0.20 -0.04 7.59 7.40 1nupA1 TRP 90 HZ2 -0.27 -0.04 -0.01 -0.04 7.44 7.09 1nupA1 TRP 90 HZ3 -0.01 0.03 -0.06 -0.04 7.13 7.05 1nupA1 TRP 90 HH2 -0.12 0.05 0.01 -0.04 7.19 7.09 1nupA1 MET 91 H -1.00 0.18 0.18 -0.55 8.47 7.27 1nupA1 MET 91 HA -0.62 0.14 0.84 -0.75 4.52 4.13 1nupA1 MET 91 HB2 -0.31 0.16 -0.12 -0.04 2.15 1.84 1nupA1 MET 91 HB3 -0.36 -0.04 0.05 -0.04 2.03 1.64 1nupA1 MET 91 HG2 -0.22 0.08 -0.20 -0.04 2.63 2.25 1nupA1 MET 91 HG3 -0.20 -0.03 0.03 -0.04 2.56 2.32 1nupA1 MET 91 HE3 -0.19 0.03 -0.05 -0.04 2.10 1.85 1nupA1 GLU 92 H -0.69 0.16 0.12 -0.55 8.60 7.65 1nupA1 GLU 92 HA -0.88 0.11 0.47 -0.75 4.29 3.23 1nupA1 GLU 92 HB2 -0.18 -0.02 0.13 -0.04 2.09 1.98 1nupA1 GLU 92 HB3 -0.04 -0.07 0.10 -0.04 1.99 1.94 1nupA1 GLU 92 HG2 0.13 0.02 0.08 -0.04 2.34 2.53 1nupA1 GLU 92 HG3 -0.42 0.06 0.05 -0.04 2.34 2.00 1nupA1 THR 93 H -0.13 0.19 0.20 -0.55 8.28 7.98 1nupA1 THR 93 HA -0.06 0.11 0.31 -0.75 4.39 4.00 1nupA1 THR 93 HB 0.40 -0.00 0.10 -0.04 4.32 4.77 1nupA1 THR 93 HG23 0.14 0.02 -0.05 -0.04 1.22 1.30 1nupA1 VAL 94 H -0.05 0.05 -0.24 -0.55 8.24 7.45 1nupA1 VAL 94 HA -0.12 0.14 0.34 -0.75 4.13 3.73 1nupA1 VAL 94 HB -0.18 -0.03 0.08 -0.04 2.12 1.95 1nupA1 VAL 94 HG13 -0.76 -0.01 -0.11 -0.04 0.97 0.05 1nupA1 VAL 94 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.91 1nupA1 LYS 95 H -0.17 0.31 -0.32 -0.55 8.42 7.69 1nupA1 LYS 95 HA -0.04 0.10 0.44 -0.75 4.32 4.06 1nupA1 LYS 95 HB2 -0.10 0.09 0.01 -0.04 1.87 1.84 1nupA1 LYS 95 HB3 0.01 0.04 0.03 -0.04 1.79 1.83 1nupA1 LYS 95 HG2 -0.06 0.04 -0.02 -0.04 1.46 1.38 1nupA1 LYS 95 HG3 -0.15 -0.12 0.02 -0.04 1.46 1.16 1nupA1 LYS 95 HD2 -0.13 -0.06 0.06 -0.04 1.69 1.51 1nupA1 LYS 95 HD3 -0.03 0.07 0.01 -0.04 1.68 1.69 1nupA1 LYS 95 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 1nupA1 LYS 95 HE3 0.01 -0.08 0.03 -0.04 2.99 2.90 1nupA1 VAL 96 H -0.04 0.30 -0.24 -0.55 8.24 7.70 1nupA1 VAL 96 HA 0.24 0.06 0.49 -0.75 4.13 4.17 1nupA1 VAL 96 HB 0.06 0.10 0.07 -0.04 2.12 2.31 1nupA1 VAL 96 HG13 0.34 -0.01 -0.09 -0.04 0.97 1.17 1nupA1 VAL 96 HG23 0.06 0.02 -0.07 -0.04 0.95 0.91 1nupA1 LEU 97 H -0.14 0.44 -0.16 -0.55 8.37 7.97 1nupA1 LEU 97 HA -0.18 0.05 0.34 -0.75 4.35 3.80 1nupA1 LEU 97 HB2 -0.62 0.06 0.14 -0.04 1.64 1.18 1nupA1 LEU 97 HB3 -1.83 0.08 -0.07 -0.04 1.64 -0.22 1nupA1 LEU 97 HG -0.19 -0.07 -0.05 -0.04 1.64 1.30 1nupA1 LEU 97 HD13 -0.23 -0.02 -0.07 -0.04 0.93 0.56 1nupA1 LEU 97 HD23 -0.29 0.03 -0.14 -0.04 0.89 0.44 1nupA1 ARG 98 H -0.14 0.43 -0.17 -0.55 8.46 8.03 1nupA1 ARG 98 HA 0.20 0.08 0.36 -0.75 4.34 4.22 1nupA1 ARG 98 HB2 0.01 0.05 0.12 -0.04 1.90 2.04 1nupA1 ARG 98 HB3 0.06 -0.01 -0.01 -0.04 1.80 1.80 1nupA1 ARG 98 HG2 0.22 0.01 0.01 -0.04 1.67 1.88 1nupA1 ARG 98 HG3 0.05 0.28 0.09 -0.04 1.67 2.05 1nupA1 ARG 98 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.09 1nupA1 ARG 98 HD3 0.05 0.01 -0.03 -0.04 3.22 3.22 1nupA1 HIS 99 H -0.06 0.44 -0.30 -0.55 8.41 7.95 1nupA1 HIS 99 HA -0.33 0.02 0.40 -0.75 4.63 3.97 1nupA1 HIS 99 HB2 -0.72 -0.02 0.10 -0.04 3.26 2.58 1nupA1 HIS 99 HB3 -0.75 0.07 0.18 -0.04 3.20 2.66 1nupA1 HIS 99 HD2 -1.83 -0.01 -0.15 -0.04 6.97 4.93 1nupA1 HIS 99 HE1 -0.81 0.01 -0.06 -0.04 7.75 6.85 1nupA1 HIS 100 H -0.17 0.56 -0.13 -0.55 8.41 8.13 1nupA1 HIS 100 HA -0.42 0.02 0.40 -0.75 4.63 3.88 1nupA1 HIS 100 HB2 -0.08 0.08 0.06 -0.04 3.26 3.28 1nupA1 HIS 100 HB3 -0.07 0.01 -0.07 -0.04 3.20 3.03 1nupA1 HIS 100 HD2 -0.09 0.06 -0.04 -0.04 6.97 6.85 1nupA1 HIS 100 HE1 0.22 -0.12 -0.05 -0.04 7.75 7.75 1nupA1 HIS 101 H 0.07 0.52 -0.30 -0.55 8.41 8.15 1nupA1 HIS 101 HA 0.05 0.07 0.49 -0.75 4.63 4.49 1nupA1 HIS 101 HB2 0.35 0.02 0.08 -0.04 3.26 3.67 1nupA1 HIS 101 HB3 0.14 0.04 0.17 -0.04 3.20 3.51 1nupA1 HIS 101 HD2 0.04 -0.05 -0.10 -0.04 6.97 6.81 1nupA1 HIS 101 HE1 0.01 0.08 0.02 -0.04 7.75 7.82 1nupA1 SER 102 H -0.06 0.54 -0.05 -0.55 8.46 8.34 1nupA1 SER 102 HA -0.15 0.00 0.39 -0.75 4.49 3.98 1nupA1 SER 102 HB2 -0.23 0.10 0.14 -0.04 3.95 3.92 1nupA1 SER 102 HB3 -0.12 -0.05 0.02 -0.04 3.93 3.74 1nupA1 LYS 103 H -0.35 0.35 -0.35 -0.55 8.42 7.53 1nupA1 LYS 103 HA -0.21 0.01 0.36 -0.75 4.32 3.73 1nupA1 LYS 103 HB2 -0.58 -0.03 0.07 -0.04 1.87 1.29 1nupA1 LYS 103 HB3 -0.24 0.16 0.05 -0.04 1.79 1.72 1nupA1 LYS 103 HG2 -0.10 0.05 -0.08 -0.04 1.46 1.28 1nupA1 LYS 103 HG3 -0.17 -0.05 0.03 -0.04 1.46 1.24 1nupA1 LYS 103 HD2 -0.27 -0.07 -0.05 -0.04 1.69 1.26 1nupA1 LYS 103 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 1nupA1 LYS 103 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 1nupA1 LYS 103 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1nupA1 LEU 104 H -0.17 0.33 -0.49 -0.55 8.37 7.50 1nupA1 LEU 104 HA -0.07 -0.01 0.48 -0.75 4.35 4.01 1nupA1 LEU 104 HB2 -0.19 0.19 0.15 -0.04 1.64 1.75 1nupA1 LEU 104 HB3 -0.07 -0.05 0.01 -0.04 1.64 1.49 1nupA1 LEU 104 HG -0.02 0.25 0.08 -0.04 1.64 1.90 1nupA1 LEU 104 HD13 0.07 -0.03 -0.09 -0.04 0.93 0.84 1nupA1 LEU 104 HD23 0.01 -0.04 -0.07 -0.04 0.89 0.75 1nupA1 LEU 105 H -0.20 0.28 -0.23 -0.55 8.37 7.67 1nupA1 LEU 105 HA -0.10 0.05 0.36 -0.75 4.35 3.90 1nupA1 LEU 105 HB2 -0.12 0.19 0.15 -0.04 1.64 1.82 1nupA1 LEU 105 HB3 -0.08 -0.09 0.08 -0.04 1.64 1.51 1nupA1 LEU 105 HG -0.38 0.21 0.05 -0.04 1.64 1.48 1nupA1 LEU 105 HD13 -0.06 -0.04 0.01 -0.04 0.93 0.80 1nupA1 LEU 105 HD23 -0.13 -0.01 -0.00 -0.04 0.89 0.71 1nupA1 ALA 126 HA 0.01 -0.00 0.13 -0.75 4.34 3.72 1nupA1 ALA 126 HB3 0.00 -0.03 0.06 -0.04 1.41 1.40 1nupA1 VAL 127 H 0.02 0.16 0.15 -0.55 8.24 8.01 1nupA1 VAL 127 HA -0.00 0.11 0.52 -0.75 4.13 4.00 1nupA1 VAL 127 HB 0.04 -0.04 0.16 -0.04 2.12 2.24 1nupA1 VAL 127 HG13 -0.06 0.07 -0.07 -0.04 0.97 0.87 1nupA1 VAL 127 HG23 -0.02 -0.02 1.19 -0.04 0.95 2.06 1nupA1 PRO 128 HA 0.07 0.16 0.50 -0.51 4.44 4.66 1nupA1 PRO 128 HB2 0.07 -0.03 -0.27 -0.04 2.28 2.00 1nupA1 PRO 128 HB3 0.05 -0.05 -0.05 -0.04 2.02 1.93 1nupA1 PRO 128 HG2 0.04 -0.02 -0.03 -0.04 2.03 1.97 1nupA1 PRO 128 HG3 0.03 -0.01 -0.02 -0.04 2.03 1.99 1nupA1 PRO 128 HD2 -0.00 0.06 0.16 -0.04 3.68 3.85 1nupA1 PRO 128 HD3 0.02 0.20 0.17 -0.04 3.65 4.00 1nupA1 GLU 129 H 0.11 0.57 0.34 -0.55 8.60 9.07 1nupA1 GLU 129 HA 0.14 0.11 0.75 -0.75 4.29 4.53 1nupA1 GLU 129 HB2 0.13 -0.05 0.13 -0.04 2.09 2.26 1nupA1 GLU 129 HB3 0.11 0.11 0.01 -0.04 1.99 2.18 1nupA1 GLU 129 HG2 0.09 0.03 0.04 -0.04 2.34 2.46 1nupA1 GLU 129 HG3 0.11 0.04 0.03 -0.04 2.34 2.47 1nupA1 LEU 130 H 0.23 0.23 0.22 -0.55 8.37 8.50 1nupA1 LEU 130 HA 0.13 0.16 0.87 -0.75 4.35 4.76 1nupA1 LEU 130 HB2 0.23 0.05 -0.03 -0.04 1.64 1.85 1nupA1 LEU 130 HB3 0.40 -0.00 0.15 -0.04 1.64 2.15 1nupA1 LEU 130 HG 0.05 -0.05 -0.29 -0.04 1.64 1.31 1nupA1 LEU 130 HD13 0.06 0.03 -0.18 -0.04 0.93 0.80 1nupA1 LEU 130 HD23 0.07 -0.02 -0.15 -0.04 0.89 0.75 1nupA1 LYS 131 H 0.08 0.60 0.32 -0.55 8.42 8.87 1nupA1 LYS 131 HA 0.13 0.29 0.78 -0.75 4.32 4.77 1nupA1 LYS 131 HB2 0.02 -0.11 -0.11 -0.04 1.87 1.63 1nupA1 LYS 131 HB3 0.06 -0.05 -0.36 -0.04 1.79 1.39 1nupA1 LYS 131 HG2 0.09 0.48 -0.33 -0.04 1.46 1.66 1nupA1 LYS 131 HG3 0.04 -0.04 -0.47 -0.04 1.46 0.95 1nupA1 LYS 131 HD2 -0.21 -0.11 -0.19 -0.04 1.69 1.14 1nupA1 LYS 131 HD3 0.02 -0.03 -0.19 -0.04 1.68 1.44 1nupA1 LYS 131 HE2 -0.09 -0.03 -0.13 -0.04 2.99 2.69 1nupA1 LYS 131 HE3 -0.30 -0.05 -0.09 -0.04 2.99 2.51 1nupA1 LEU 132 H 0.07 0.70 0.28 -0.55 8.37 8.86 1nupA1 LEU 132 HA 0.01 0.15 0.75 -0.75 4.35 4.51 1nupA1 LEU 132 HB2 0.02 -0.00 0.11 -0.04 1.64 1.73 1nupA1 LEU 132 HB3 0.05 -0.01 0.20 -0.04 1.64 1.84 1nupA1 LEU 132 HG 0.04 0.05 -0.21 -0.04 1.64 1.47 1nupA1 LEU 132 HD13 0.05 0.03 0.03 -0.04 0.93 0.99 1nupA1 LEU 132 HD23 0.13 -0.04 -0.06 -0.04 0.89 0.88 1nupA1 LEU 133 H -0.03 0.84 0.43 -0.55 8.37 9.06 1nupA1 LEU 133 HA -0.07 0.25 0.90 -0.75 4.35 4.68 1nupA1 LEU 133 HB2 -0.18 0.02 -0.04 -0.04 1.64 1.40 1nupA1 LEU 133 HB3 -0.26 -0.02 -0.05 -0.04 1.64 1.26 1nupA1 LEU 133 HG -0.28 -0.10 -0.30 -0.04 1.64 0.92 1nupA1 LEU 133 HD13 -0.13 0.06 -0.05 -0.04 0.93 0.77 1nupA1 LEU 133 HD23 -1.11 -0.03 -0.22 -0.04 0.89 -0.51 1nupA1 CYS 134 H -0.06 0.74 0.44 -0.55 8.50 9.06 1nupA1 CYS 134 HA -0.05 0.08 0.64 -0.75 4.58 4.49 1nupA1 CYS 134 HB2 -0.05 -0.14 0.19 -0.04 2.97 2.93 1nupA1 CYS 134 HB3 -0.01 0.12 -0.14 -0.04 2.97 2.89 1nupA1 GLY 135 H -0.05 0.09 0.21 -0.55 8.43 8.14 1nupA1 GLY 135 HA2 -0.06 0.31 0.81 -0.51 4.01 4.55 1nupA1 GLY 135 HA3 -0.07 -0.01 0.40 -0.51 4.01 3.83 1nupA1 ALA 136 H -0.08 0.61 0.21 -0.55 8.40 8.59 1nupA1 ALA 136 HA -0.07 0.10 0.28 -0.75 4.34 3.90 1nupA1 ALA 136 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 1nupA1 ASP 137 H -0.29 0.08 -0.43 -0.55 8.40 7.21 1nupA1 ASP 137 HA -0.53 0.10 0.38 -0.75 4.63 3.83 1nupA1 ASP 137 HB2 -0.24 0.05 0.03 -0.04 2.71 2.50 1nupA1 ASP 137 HB3 -0.90 0.06 0.03 -0.04 2.70 1.85 1nupA1 VAL 138 H -0.19 0.59 -0.33 -0.55 8.24 7.76 1nupA1 VAL 138 HA -0.14 0.05 0.46 -0.75 4.13 3.75 1nupA1 VAL 138 HB -0.24 0.18 0.04 -0.04 2.12 2.06 1nupA1 VAL 138 HG13 -0.40 0.01 -0.16 -0.04 0.97 0.38 1nupA1 VAL 138 HG23 -0.02 -0.03 0.07 -0.04 0.95 0.93 1nupA1 LEU 139 H -0.30 0.27 -0.25 -0.55 8.37 7.53 1nupA1 LEU 139 HA -1.03 0.07 0.31 -0.75 4.35 2.95 1nupA1 LEU 139 HB2 -0.01 0.16 0.12 -0.04 1.64 1.86 1nupA1 LEU 139 HB3 0.03 -0.01 -0.12 -0.04 1.64 1.50 1nupA1 LEU 139 HG -0.03 0.03 -0.07 -0.04 1.64 1.52 1nupA1 LEU 139 HD13 -0.34 0.01 -0.12 -0.04 0.93 0.44 1nupA1 LEU 139 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1nupA1 LYS 140 H -0.36 0.18 -0.49 -0.55 8.42 7.18 1nupA1 LYS 140 HA -0.74 0.09 0.39 -0.75 4.32 3.31 1nupA1 LYS 140 HB2 -0.52 -0.06 0.08 -0.04 1.87 1.32 1nupA1 LYS 140 HB3 -0.17 0.12 0.08 -0.04 1.79 1.78 1nupA1 LYS 140 HG2 -0.19 0.00 -0.06 -0.04 1.46 1.18 1nupA1 LYS 140 HG3 -0.56 -0.00 0.02 -0.04 1.46 0.88 1nupA1 LYS 140 HD2 0.17 -0.03 -0.00 -0.04 1.69 1.79 1nupA1 LYS 140 HD3 0.05 0.00 -0.03 -0.04 1.68 1.66 1nupA1 LYS 140 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.92 1nupA1 LYS 140 HE3 0.06 -0.00 -0.01 -0.04 2.99 3.00 1nupA1 THR 141 H -0.17 0.32 -0.15 -0.55 8.28 7.73 1nupA1 THR 141 HA 0.07 0.03 0.30 -0.75 4.39 4.04 1nupA1 THR 141 HB 0.33 -0.04 0.09 -0.04 4.32 4.66 1nupA1 THR 141 HG23 0.06 0.05 0.08 -0.04 1.22 1.37 1nupA1 PHE 142 H -0.19 0.33 -0.67 -0.55 8.34 7.26 1nupA1 PHE 142 HA -0.35 -0.04 0.38 -0.75 4.62 3.85 1nupA1 PHE 142 HB2 -0.21 0.32 0.06 -0.04 3.15 3.28 1nupA1 PHE 142 HB3 -0.20 -0.08 -0.02 -0.04 3.06 2.72 1nupA1 PHE 142 HD2 -0.95 -0.01 -0.08 -0.04 7.28 6.20 1nupA1 PHE 142 HE2 -1.36 -0.02 -0.10 -0.04 7.38 5.86 1nupA1 PHE 142 HZ -0.50 0.00 -0.12 -0.04 7.32 6.66 1nupA1 GLN 143 H 0.03 0.60 -0.33 -0.55 8.47 8.22 1nupA1 GLN 143 HA 0.06 0.05 0.47 -0.75 4.36 4.18 1nupA1 GLN 143 HB2 -0.02 0.03 0.04 -0.04 2.15 2.16 1nupA1 GLN 143 HB3 0.01 -0.06 0.12 -0.04 2.02 2.04 1nupA1 GLN 143 HG2 -0.01 -0.04 -0.00 -0.04 2.40 2.31 1nupA1 GLN 143 HG3 -0.11 0.15 0.17 -0.04 2.39 2.56 1nupA1 GLN 143 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.83 1nupA1 GLN 143 HE22 -0.06 0.05 -0.02 -0.04 7.69 7.62 1nupA1 THR 144 H 0.16 0.39 -0.41 -0.55 8.28 7.86 1nupA1 THR 144 HA 0.07 0.10 0.48 -0.75 4.39 4.29 1nupA1 THR 144 HB 0.19 0.01 0.14 -0.04 4.32 4.62 1nupA1 THR 144 HG23 0.06 0.03 -0.11 -0.04 1.22 1.16 1nupA1 PRO 145 HA 0.06 -0.01 0.45 -0.51 4.44 4.43 1nupA1 PRO 145 HB2 0.03 -0.00 0.12 -0.04 2.28 2.38 1nupA1 PRO 145 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 1nupA1 PRO 145 HG2 0.02 0.01 0.12 -0.04 2.03 2.15 1nupA1 PRO 145 HG3 0.03 0.09 0.14 -0.04 2.03 2.25 1nupA1 PRO 145 HD2 0.04 0.04 0.22 -0.04 3.68 3.93 1nupA1 PRO 145 HD3 0.04 0.27 0.33 -0.04 3.65 4.25 1nupA1 ASN 146 H 0.06 0.11 0.19 -0.55 8.53 8.34 1nupA1 ASN 146 HA 0.04 -0.04 0.31 -0.75 4.76 4.31 1nupA1 ASN 146 HB2 0.01 0.28 0.04 -0.04 2.88 3.17 1nupA1 ASN 146 HB3 0.01 -0.04 0.13 -0.04 2.79 2.85 1nupA1 ASN 146 HD21 0.01 -0.01 -0.10 -0.04 7.03 6.89 1nupA1 ASN 146 HD22 0.01 0.13 -0.23 -0.04 7.74 7.61 1nupA1 LEU 147 H 0.12 0.54 -0.42 -0.55 8.37 8.07 1nupA1 LEU 147 HA -0.02 0.09 0.55 -0.75 4.35 4.21 1nupA1 LEU 147 HB2 0.10 0.02 -0.03 -0.04 1.64 1.69 1nupA1 LEU 147 HB3 0.34 0.15 0.10 -0.04 1.64 2.19 1nupA1 LEU 147 HG -0.40 -0.08 -0.15 -0.04 1.64 0.97 1nupA1 LEU 147 HD13 -0.09 -0.02 0.03 -0.04 0.93 0.81 1nupA1 LEU 147 HD23 0.31 0.04 0.01 -0.04 0.89 1.20 1nupA1 TRP 148 H 0.35 0.30 0.03 -0.55 7.97 8.10 1nupA1 TRP 148 HA 0.10 0.12 0.89 -0.75 4.62 4.97 1nupA1 TRP 148 HB2 -0.02 0.10 0.04 -0.04 3.23 3.31 1nupA1 TRP 148 HB3 -0.04 -0.06 -0.03 -0.04 3.23 3.06 1nupA1 TRP 148 HD1 0.18 0.17 -0.12 -0.04 7.22 7.41 1nupA1 TRP 148 HE1 0.22 -0.02 -0.22 -0.04 10.20 10.14 1nupA1 TRP 148 HE3 0.08 -0.06 -0.03 -0.04 7.59 7.53 1nupA1 TRP 148 HZ2 0.19 -0.01 -0.05 -0.04 7.44 7.53 1nupA1 TRP 148 HZ3 0.12 -0.09 -0.02 -0.04 7.13 7.10 1nupA1 TRP 148 HH2 0.18 0.01 -0.02 -0.04 7.19 7.31 1nupA1 LYS 149 H 0.09 0.11 0.11 -0.55 8.42 8.18 1nupA1 LYS 149 HA -0.00 0.16 0.55 -0.75 4.32 4.28 1nupA1 LYS 149 HB2 -0.57 -0.11 0.16 -0.04 1.87 1.30 1nupA1 LYS 149 HB3 -0.19 -0.03 0.09 -0.04 1.79 1.62 1nupA1 LYS 149 HG2 -0.10 0.09 0.02 -0.04 1.46 1.43 1nupA1 LYS 149 HG3 -0.18 0.03 0.04 -0.04 1.46 1.31 1nupA1 LYS 149 HD2 -0.75 -0.05 0.03 -0.04 1.69 0.88 1nupA1 LYS 149 HD3 -0.20 0.03 0.02 -0.04 1.68 1.49 1nupA1 LYS 149 HE2 -0.05 0.05 0.00 -0.04 2.99 2.95 1nupA1 LYS 149 HE3 -0.06 0.00 0.01 -0.04 2.99 2.90 1nupA1 ASP 150 H 0.00 0.24 0.22 -0.55 8.40 8.31 1nupA1 ASP 150 HA -0.02 0.13 0.36 -0.75 4.63 4.35 1nupA1 ASP 150 HB2 0.00 -0.03 0.12 -0.04 2.71 2.76 1nupA1 ASP 150 HB3 -0.00 0.05 0.04 -0.04 2.70 2.75 1nupA1 ALA 151 H -0.01 0.09 -0.20 -0.55 8.40 7.73 1nupA1 ALA 151 HA 0.03 0.13 0.38 -0.75 4.34 4.13 1nupA1 ALA 151 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 1nupA1 HIS 152 H 0.10 0.14 -0.36 -0.55 8.41 7.74 1nupA1 HIS 152 HA 0.05 0.09 0.50 -0.75 4.63 4.51 1nupA1 HIS 152 HB2 0.14 0.14 0.17 -0.04 3.26 3.67 1nupA1 HIS 152 HB3 0.17 -0.04 -0.01 -0.04 3.20 3.27 1nupA1 HIS 152 HD2 0.04 0.02 -0.18 -0.04 6.97 6.80 1nupA1 HIS 152 HE1 -0.00 0.03 0.03 -0.04 7.75 7.76 1nupA1 ILE 153 H 0.02 0.53 -0.08 -0.55 8.25 8.17 1nupA1 ILE 153 HA -0.40 0.01 0.34 -0.75 4.18 3.38 1nupA1 ILE 153 HB -0.18 0.09 0.10 -0.04 1.89 1.86 1nupA1 ILE 153 HG12 -1.07 -0.04 -0.03 -0.04 1.49 0.30 1nupA1 ILE 153 HG13 -0.14 0.05 -0.15 -0.04 1.21 0.93 1nupA1 ILE 153 HG23 -0.49 -0.00 -0.17 -0.04 0.93 0.23 1nupA1 ILE 153 HD13 -0.25 0.01 -0.04 -0.04 0.88 0.56 1nupA1 GLN 154 H -0.05 0.53 -0.25 -0.55 8.47 8.15 1nupA1 GLN 154 HA -0.16 0.05 0.33 -0.75 4.36 3.83 1nupA1 GLN 154 HB2 -0.04 0.00 0.08 -0.04 2.15 2.16 1nupA1 GLN 154 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 1nupA1 GLN 154 HG2 -0.19 -0.00 -0.20 -0.04 2.40 1.96 1nupA1 GLN 154 HG3 -0.11 0.01 -0.00 -0.04 2.39 2.25 1nupA1 GLN 154 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.91 1nupA1 GLN 154 HE22 -0.03 0.02 -0.08 -0.04 7.69 7.57 1nupA1 GLU 155 H -0.00 0.49 -0.10 -0.55 8.60 8.44 1nupA1 GLU 155 HA -0.07 0.03 0.43 -0.75 4.29 3.92 1nupA1 GLU 155 HB2 0.03 0.03 0.13 -0.04 2.09 2.25 1nupA1 GLU 155 HB3 0.06 -0.02 0.15 -0.04 1.99 2.15 1nupA1 GLU 155 HG2 0.23 0.02 -0.22 -0.04 2.34 2.32 1nupA1 GLU 155 HG3 -0.04 0.02 0.04 -0.04 2.34 2.32 1nupA1 ILE 156 H 0.02 0.65 -0.17 -0.55 8.25 8.20 1nupA1 ILE 156 HA 0.32 0.01 0.41 -0.75 4.18 4.17 1nupA1 ILE 156 HB -0.07 0.12 0.14 -0.04 1.89 2.03 1nupA1 ILE 156 HG12 0.05 -0.02 -0.02 -0.04 1.49 1.46 1nupA1 ILE 156 HG13 0.07 0.05 0.05 -0.04 1.21 1.34 1nupA1 ILE 156 HG23 0.05 -0.01 -0.19 -0.04 0.93 0.75 1nupA1 ILE 156 HD13 0.14 -0.07 -0.11 -0.04 0.88 0.80 1nupA1 VAL 157 H -0.08 0.48 -0.13 -0.55 8.24 7.96 1nupA1 VAL 157 HA 0.01 0.02 0.44 -0.75 4.13 3.85 1nupA1 VAL 157 HB -0.14 0.04 0.03 -0.04 2.12 2.01 1nupA1 VAL 157 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 1nupA1 VAL 157 HG23 -0.02 -0.00 -0.06 -0.04 0.95 0.82 1nupA1 GLU 158 H -0.20 0.56 -0.06 -0.55 8.60 8.36 1nupA1 GLU 158 HA -0.09 0.11 0.50 -0.75 4.29 4.06 1nupA1 GLU 158 HB2 -0.69 -0.05 0.07 -0.04 2.09 1.38 1nupA1 GLU 158 HB3 -0.22 -0.04 0.11 -0.04 1.99 1.80 1nupA1 GLU 158 HG2 -0.06 0.05 -0.26 -0.04 2.34 2.02 1nupA1 GLU 158 HG3 0.06 0.00 -0.00 -0.04 2.34 2.36 1nupA1 LYS 159 H -0.18 0.44 0.10 -0.55 8.42 8.23 1nupA1 LYS 159 HA -0.26 0.16 0.70 -0.75 4.32 4.16 1nupA1 LYS 159 HB2 -0.69 0.05 0.07 -0.04 1.87 1.26 1nupA1 LYS 159 HB3 -0.71 -0.02 0.10 -0.04 1.79 1.11 1nupA1 LYS 159 HG2 -0.18 -0.07 0.05 -0.04 1.46 1.22 1nupA1 LYS 159 HG3 -0.21 -0.08 0.03 -0.04 1.46 1.15 1nupA1 LYS 159 HD2 -0.20 0.01 0.01 -0.04 1.69 1.47 1nupA1 LYS 159 HD3 -0.15 0.11 -0.15 -0.04 1.68 1.45 1nupA1 LYS 159 HE2 -0.07 -0.04 -0.06 -0.04 2.99 2.77 1nupA1 LYS 159 HE3 -0.08 -0.05 -0.02 -0.04 2.99 2.79 1nupA1 PHE 160 H -0.03 0.17 -0.21 -0.55 8.34 7.73 1nupA1 PHE 160 HA -0.02 0.18 1.13 -0.75 4.62 5.16 1nupA1 PHE 160 HB2 -0.01 0.01 0.31 -0.04 3.15 3.41 1nupA1 PHE 160 HB3 0.01 0.13 0.17 -0.04 3.06 3.33 1nupA1 PHE 160 HD2 -0.04 0.06 0.00 -0.04 7.28 7.26 1nupA1 PHE 160 HE2 -0.13 -0.05 -0.11 -0.04 7.38 7.05 1nupA1 PHE 160 HZ -0.11 -0.07 -0.15 -0.04 7.32 6.96 1nupA1 GLY 161 H 0.16 0.60 0.34 -0.55 8.43 8.99 1nupA1 GLY 161 HA2 0.07 0.20 0.53 -0.51 4.01 4.31 1nupA1 GLY 161 HA3 0.13 0.19 0.93 -0.51 4.01 4.74 1nupA1 LEU 162 H 0.08 0.77 0.44 -0.55 8.37 9.11 1nupA1 LEU 162 HA 0.05 0.24 1.05 -0.75 4.35 4.93 1nupA1 LEU 162 HB2 0.02 0.01 0.13 -0.04 1.64 1.76 1nupA1 LEU 162 HB3 0.01 -0.07 -0.11 -0.04 1.64 1.43 1nupA1 LEU 162 HG 0.07 0.03 -0.32 -0.04 1.64 1.38 1nupA1 LEU 162 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.87 1nupA1 LEU 162 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 1nupA1 VAL 163 H 0.01 0.68 0.27 -0.55 8.24 8.65 1nupA1 VAL 163 HA 0.08 0.26 1.01 -0.75 4.13 4.72 1nupA1 VAL 163 HB -0.02 -0.09 0.09 -0.04 2.12 2.06 1nupA1 VAL 163 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 1nupA1 VAL 163 HG23 -0.01 0.02 -0.21 -0.04 0.95 0.71 1nupA1 CYS 164 H -0.03 0.73 0.25 -0.55 8.50 8.90 1nupA1 CYS 164 HA -0.06 0.40 1.12 -0.75 4.58 5.28 1nupA1 CYS 164 HB2 -0.06 0.00 -0.01 -0.04 2.97 2.87 1nupA1 CYS 164 HB3 -0.07 -0.12 -0.23 -0.04 2.97 2.51 1nupA1 VAL 165 H -0.06 0.51 0.38 -0.55 8.24 8.52 1nupA1 VAL 165 HA -0.06 0.27 0.92 -0.75 4.13 4.51 1nupA1 VAL 165 HB -0.03 -0.08 0.13 -0.04 2.12 2.10 1nupA1 VAL 165 HG13 -0.01 0.04 -0.03 -0.04 0.97 0.93 1nupA1 VAL 165 HG23 -0.04 0.02 -0.10 -0.04 0.95 0.79 1nupA1 GLY 166 H -0.04 0.50 0.34 -0.55 8.43 8.69 1nupA1 GLY 166 HA2 -0.03 -0.06 0.44 -0.51 4.01 3.86 1nupA1 GLY 166 HA3 -0.02 0.08 0.39 -0.51 4.01 3.95 1nupA1 ARG 167 H 0.03 0.23 0.22 -0.55 8.46 8.39 1nupA1 ARG 167 HA 0.03 0.18 0.82 -0.75 4.34 4.63 1nupA1 ARG 167 HB2 0.03 -0.11 0.08 -0.04 1.90 1.87 1nupA1 ARG 167 HB3 0.10 0.10 0.07 -0.04 1.80 2.03 1nupA1 ARG 167 HG2 -0.00 0.28 -0.01 -0.04 1.67 1.90 1nupA1 ARG 167 HG3 -0.05 -0.18 -0.08 -0.04 1.67 1.32 1nupA1 ARG 167 HD2 -0.04 -0.06 0.06 -0.04 3.22 3.14 1nupA1 ARG 167 HD3 -0.10 -0.08 0.02 -0.04 3.22 3.02 1nupA1 VAL 168 H 0.04 0.18 0.16 -0.55 8.24 8.08 1nupA1 VAL 168 HA 0.02 0.04 0.40 -0.75 4.13 3.83 1nupA1 VAL 168 HB 0.02 -0.01 0.10 -0.04 2.12 2.19 1nupA1 VAL 168 HG13 -0.01 0.02 -0.01 -0.04 0.97 0.93 1nupA1 VAL 168 HG23 0.01 0.02 0.12 -0.04 0.95 1.05 1nupA1 SER 169 H -0.02 0.13 0.20 -0.55 8.46 8.23 1nupA1 HIS 170 H 0.06 0.52 -0.07 -0.55 8.41 8.37 1nupA1 HIS 170 HA 0.02 0.20 0.98 -0.75 4.63 5.08 1nupA1 HIS 170 HB2 0.01 0.01 0.05 -0.04 3.26 3.30 1nupA1 HIS 170 HB3 0.08 -0.04 -0.15 -0.04 3.20 3.05 1nupA1 HIS 170 HD2 0.03 0.13 -0.27 -0.04 6.97 6.82 1nupA1 HIS 170 HE1 0.04 0.03 -0.02 -0.04 7.75 7.76 1nupA1 ASP 171 H -0.49 0.21 0.02 -0.55 8.40 7.59 1nupA1 ASP 171 HA -0.19 0.24 0.88 -0.75 4.63 4.80 1nupA1 ASP 171 HB2 -0.16 0.09 -0.05 -0.04 2.71 2.55 1nupA1 ASP 171 HB3 -0.31 0.00 0.19 -0.04 2.70 2.53 1nupA1 PRO 172 HA -0.17 0.06 0.34 -0.51 4.44 4.16 1nupA1 PRO 172 HB2 -0.07 0.09 -0.03 -0.04 2.28 2.23 1nupA1 PRO 172 HB3 -0.04 0.06 0.01 -0.04 2.02 2.01 1nupA1 PRO 172 HG2 -0.07 0.10 0.00 -0.04 2.03 2.03 1nupA1 PRO 172 HG3 -0.05 -0.06 -0.01 -0.04 2.03 1.87 1nupA1 PRO 172 HD2 -0.12 0.15 0.13 -0.04 3.68 3.80 1nupA1 PRO 172 HD3 -0.11 0.27 -0.41 -0.04 3.65 3.35 1nupA1 LYS 173 H -0.12 0.15 -0.17 -0.55 8.42 7.72 1nupA1 LYS 173 HA -0.04 0.13 0.37 -0.75 4.32 4.02 1nupA1 LYS 173 HB2 -0.07 -0.04 0.01 -0.04 1.87 1.73 1nupA1 LYS 173 HB3 -0.04 0.07 -0.03 -0.04 1.79 1.76 1nupA1 LYS 173 HG2 -0.03 0.08 0.01 -0.04 1.46 1.48 1nupA1 LYS 173 HG3 -0.05 -0.08 0.03 -0.04 1.46 1.32 1nupA1 LYS 173 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.58 1nupA1 LYS 173 HD3 -0.02 0.05 -0.01 -0.04 1.68 1.66 1nupA1 LYS 173 HE2 -0.01 0.06 -0.01 -0.04 2.99 2.99 1nupA1 LYS 173 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.86 1nupA1 GLY 174 H -0.17 0.15 -0.33 -0.55 8.43 7.54 1nupA1 GLY 174 HA2 -0.02 0.08 0.46 -0.51 4.01 4.03 1nupA1 GLY 174 HA3 -0.07 0.04 0.27 -0.51 4.01 3.75 1nupA1 TYR 175 H -0.20 0.34 -0.09 -0.55 8.29 7.79 1nupA1 TYR 175 HA 0.01 0.04 0.30 -0.75 4.56 4.16 1nupA1 TYR 175 HB2 -0.03 0.08 0.07 -0.04 3.06 3.13 1nupA1 TYR 175 HB3 -0.02 0.04 -0.14 -0.04 2.98 2.81 1nupA1 TYR 175 HD2 -0.02 0.03 -0.10 -0.04 7.15 7.01 1nupA1 TYR 175 HE2 0.06 0.03 -0.09 -0.04 6.85 6.80 1nupA1 ILE 176 H 0.07 0.58 -0.22 -0.55 8.25 8.12 1nupA1 ILE 176 HA 0.06 -0.03 0.31 -0.75 4.18 3.77 1nupA1 ILE 176 HB 0.01 0.10 0.12 -0.04 1.89 2.07 1nupA1 ILE 176 HG12 0.02 -0.02 -0.07 -0.04 1.49 1.38 1nupA1 ILE 176 HG13 0.04 -0.01 -0.02 -0.04 1.21 1.17 1nupA1 ILE 176 HG23 0.00 0.01 -0.30 -0.04 0.93 0.60 1nupA1 ILE 176 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 1nupA1 ALA 177 H 0.03 0.45 -0.12 -0.55 8.40 8.21 1nupA1 ALA 177 HA 0.02 0.03 0.36 -0.75 4.34 4.00 1nupA1 ALA 177 HB3 0.01 -0.01 0.09 -0.04 1.41 1.47 1nupA1 GLU 178 H 0.06 0.47 -0.33 -0.55 8.60 8.25 1nupA1 GLU 178 HA 0.03 0.10 0.59 -0.75 4.29 4.26 1nupA1 GLU 178 HB2 0.09 0.05 0.04 -0.04 2.09 2.23 1nupA1 GLU 178 HB3 0.05 -0.07 0.13 -0.04 1.99 2.05 1nupA1 GLU 178 HG2 0.04 -0.03 -0.05 -0.04 2.34 2.25 1nupA1 GLU 178 HG3 0.05 0.17 0.03 -0.04 2.34 2.56 1nupA1 SER 179 H 0.05 0.43 -0.45 -0.55 8.46 7.95 1nupA1 SER 179 HA 0.04 0.20 0.95 -0.75 4.49 4.92 1nupA1 SER 179 HB2 0.06 0.10 0.01 -0.04 3.95 4.08 1nupA1 SER 179 HB3 0.06 0.07 0.19 -0.04 3.93 4.20 1nupA1 PRO 180 HA 0.02 0.13 0.39 -0.51 4.44 4.46 1nupA1 PRO 180 HB2 0.02 -0.04 0.07 -0.04 2.28 2.29 1nupA1 PRO 180 HB3 0.01 0.05 0.07 -0.04 2.02 2.12 1nupA1 PRO 180 HG2 0.02 0.03 0.08 -0.04 2.03 2.11 1nupA1 PRO 180 HG3 0.02 0.10 0.04 -0.04 2.03 2.14 1nupA1 PRO 180 HD2 0.02 0.02 0.22 -0.04 3.68 3.90 1nupA1 PRO 180 HD3 0.03 0.38 0.20 -0.04 3.65 4.22 1nupA1 ILE 181 H 0.03 0.10 -0.19 -0.55 8.25 7.64 1nupA1 ILE 181 HA 0.09 0.10 0.36 -0.75 4.18 3.97 1nupA1 ILE 181 HB -0.00 -0.04 0.03 -0.04 1.89 1.84 1nupA1 ILE 181 HG12 0.03 0.04 -0.01 -0.04 1.49 1.52 1nupA1 ILE 181 HG13 0.02 -0.04 0.02 -0.04 1.21 1.18 1nupA1 ILE 181 HG23 -0.00 0.01 -0.25 -0.04 0.93 0.65 1nupA1 ILE 181 HD13 -0.02 0.01 0.01 -0.04 0.88 0.85 1nupA1 LEU 182 H 0.04 0.06 -0.19 -0.55 8.37 7.72 1nupA1 LEU 182 HA 0.04 0.05 0.30 -0.75 4.35 3.99 1nupA1 LEU 182 HB2 0.05 0.23 0.14 -0.04 1.64 2.02 1nupA1 LEU 182 HB3 0.04 -0.03 -0.04 -0.04 1.64 1.58 1nupA1 LEU 182 HG 0.07 -0.09 -0.01 -0.04 1.64 1.57 1nupA1 LEU 182 HD13 0.15 0.03 -0.12 -0.04 0.93 0.95 1nupA1 LEU 182 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.84 1nupA1 ARG 183 H 0.02 0.72 -0.08 -0.55 8.46 8.57 1nupA1 ARG 183 HA -0.01 -0.04 0.33 -0.75 4.34 3.87 1nupA1 ARG 183 HB2 0.01 0.23 0.09 -0.04 1.90 2.20 1nupA1 ARG 183 HB3 0.00 0.01 0.08 -0.04 1.80 1.85 1nupA1 ARG 183 HG2 -0.00 -0.04 -0.13 -0.04 1.67 1.45 1nupA1 ARG 183 HG3 0.00 -0.07 0.00 -0.04 1.67 1.56 1nupA1 ARG 183 HD2 0.01 0.16 0.00 -0.04 3.22 3.35 1nupA1 ARG 183 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.09 1nupA1 MET 184 H -0.01 0.49 -0.23 -0.55 8.47 8.17 1nupA1 MET 184 HA -0.09 0.01 0.42 -0.75 4.52 4.11 1nupA1 MET 184 HB2 -0.07 -0.02 0.13 -0.04 2.15 2.15 1nupA1 MET 184 HB3 -0.08 0.12 0.15 -0.04 2.03 2.17 1nupA1 MET 184 HG2 -0.79 0.03 -0.20 -0.04 2.63 1.62 1nupA1 MET 184 HG3 -0.19 -0.04 0.08 -0.04 2.56 2.37 1nupA1 MET 184 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 1nupA1 HIS 185 H -0.03 0.34 -0.42 -0.55 8.41 7.76 1nupA1 HIS 185 HA -0.48 0.18 0.87 -0.75 4.63 4.45 1nupA1 HIS 185 HB2 -0.12 0.02 0.01 -0.04 3.26 3.14 1nupA1 HIS 185 HB3 -0.19 0.02 0.05 -0.04 3.20 3.02 1nupA1 HIS 185 HD2 -0.03 0.24 0.03 -0.04 6.97 7.16 1nupA1 HIS 185 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.67 1nupA1 GLN 186 H -0.15 0.41 -0.28 -0.55 8.47 7.91 1nupA1 GLN 186 HA -0.10 -0.00 0.30 -0.75 4.36 3.80 1nupA1 GLN 186 HB2 -0.04 -0.09 0.08 -0.04 2.15 2.07 1nupA1 GLN 186 HB3 -0.04 0.06 0.13 -0.04 2.02 2.13 1nupA1 GLN 186 HG2 -0.02 0.15 0.07 -0.04 2.40 2.56 1nupA1 GLN 186 HG3 0.01 -0.03 -0.14 -0.04 2.39 2.19 1nupA1 GLN 186 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.86 1nupA1 GLN 186 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 1nupA1 HIS 187 H -0.53 0.11 -0.41 -0.55 8.41 7.03 1nupA1 HIS 187 HA -0.03 0.06 0.45 -0.75 4.63 4.36 1nupA1 HIS 187 HB2 0.04 0.04 0.00 -0.04 3.26 3.30 1nupA1 HIS 187 HB3 0.01 -0.04 0.07 -0.04 3.20 3.20 1nupA1 HIS 187 HD2 0.06 0.07 -0.16 -0.04 6.97 6.90 1nupA1 HIS 187 HE1 -0.09 0.20 0.15 -0.04 7.75 7.97 1nupA1 ASN 188 H -0.34 0.59 -0.23 -0.55 8.53 8.00 1nupA1 ASN 188 HA 0.01 0.18 0.85 -0.75 4.76 5.05 1nupA1 ASN 188 HB2 -0.05 0.06 0.13 -0.04 2.88 2.98 1nupA1 ASN 188 HB3 0.03 -0.03 0.29 -0.04 2.79 3.04 1nupA1 ASN 188 HD21 0.20 -0.03 0.04 -0.04 7.03 7.20 1nupA1 ASN 188 HD22 0.12 -0.04 0.08 -0.04 7.74 7.85 1nupA1 ILE 189 H -0.23 0.52 -0.40 -0.55 8.25 7.59 1nupA1 ILE 189 HA -0.08 0.12 0.95 -0.75 4.18 4.41 1nupA1 ILE 189 HB -0.09 0.11 0.16 -0.04 1.89 2.04 1nupA1 ILE 189 HG12 -0.02 -0.04 -0.09 -0.04 1.49 1.30 1nupA1 ILE 189 HG13 -0.07 0.10 -0.28 -0.04 1.21 0.92 1nupA1 ILE 189 HG23 -0.04 -0.06 -0.19 -0.04 0.93 0.61 1nupA1 ILE 189 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.71 1nupA1 HIS 190 H 0.03 0.84 0.31 -0.55 8.41 9.04 1nupA1 HIS 190 HA 0.07 0.17 0.90 -0.75 4.63 5.02 1nupA1 HIS 190 HB2 0.02 -0.10 0.18 -0.04 3.26 3.32 1nupA1 HIS 190 HB3 0.20 -0.01 -0.03 -0.04 3.20 3.32 1nupA1 HIS 190 HD2 0.14 -0.03 -0.05 -0.04 6.97 6.98 1nupA1 HIS 190 HE1 0.00 0.06 -0.06 -0.04 7.75 7.71 1nupA1 LEU 191 H -0.01 0.25 0.12 -0.55 8.37 8.19 1nupA1 LEU 191 HA -0.12 0.18 0.99 -0.75 4.35 4.65 1nupA1 LEU 191 HB2 -0.06 0.03 0.12 -0.04 1.64 1.69 1nupA1 LEU 191 HB3 -0.08 -0.05 -0.03 -0.04 1.64 1.43 1nupA1 LEU 191 HG -0.04 0.14 -0.14 -0.04 1.64 1.55 1nupA1 LEU 191 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.72 1nupA1 LEU 191 HD23 -0.05 -0.01 -0.20 -0.04 0.89 0.59 1nupA1 ALA 192 H -0.20 0.69 0.35 -0.55 8.40 8.69 1nupA1 ALA 192 HA -0.47 0.18 0.84 -0.75 4.34 4.14 1nupA1 ALA 192 HB3 -0.16 0.01 -0.10 -0.04 1.41 1.12 1nupA1 LYS 193 H -0.03 0.26 0.13 -0.55 8.42 8.22 1nupA1 LYS 193 HA -0.03 0.06 0.97 -0.75 4.32 4.56 1nupA1 LYS 193 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 1nupA1 LYS 193 HB3 -0.00 0.02 -0.09 -0.04 1.79 1.67 1nupA1 LYS 193 HG2 -0.03 -0.03 -0.12 -0.04 1.46 1.25 1nupA1 LYS 193 HG3 -0.03 0.03 -0.19 -0.04 1.46 1.22 1nupA1 LYS 193 HD2 0.01 0.04 -0.01 -0.04 1.69 1.68 1nupA1 LYS 193 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 1nupA1 LYS 193 HE2 -0.02 -0.05 -0.05 -0.04 2.99 2.83 1nupA1 LYS 193 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.93 1nupA1 GLU 194 H -0.01 0.18 0.09 -0.55 8.60 8.32 1nupA1 GLU 194 HA 0.02 0.22 0.90 -0.75 4.29 4.68 1nupA1 GLU 194 HB2 0.02 -0.01 0.04 -0.04 2.09 2.10 1nupA1 GLU 194 HB3 0.01 0.04 0.17 -0.04 1.99 2.17 1nupA1 GLU 194 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 1nupA1 GLU 194 HG3 0.02 -0.19 -0.23 -0.04 2.34 1.89 1nupA1 PRO 195 HA 0.01 0.05 0.31 -0.51 4.44 4.30 1nupA1 PRO 195 HB2 0.01 -0.00 -0.00 -0.04 2.28 2.24 1nupA1 PRO 195 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1nupA1 PRO 195 HG2 0.02 0.06 0.06 -0.04 2.03 2.12 1nupA1 PRO 195 HG3 0.01 0.04 -0.01 -0.04 2.03 2.03 1nupA1 PRO 195 HD2 0.02 0.05 0.20 -0.04 3.68 3.90 1nupA1 PRO 195 HD3 0.02 0.55 0.22 -0.04 3.65 4.41 1nupA1 VAL 196 H 0.01 0.03 -0.44 -0.55 8.24 7.30 1nupA1 VAL 196 HA 0.01 0.07 0.52 -0.75 4.13 3.97 1nupA1 VAL 196 HB 0.02 -0.01 -0.03 -0.04 2.12 2.06 1nupA1 VAL 196 HG13 0.01 -0.03 -0.07 -0.04 0.97 0.84 1nupA1 VAL 196 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 1nupA1 GLN 197 H 0.00 0.13 0.15 -0.55 8.47 8.21 1nupA1 GLN 197 HA 0.00 0.07 0.33 -0.75 4.36 4.01 1nupA1 GLN 197 HB2 -0.01 -0.04 0.14 -0.04 2.15 2.21 1nupA1 GLN 197 HB3 -0.01 0.04 -0.12 -0.04 2.02 1.89 1nupA1 GLN 197 HG2 -0.01 0.04 0.09 -0.04 2.40 2.49 1nupA1 GLN 197 HG3 -0.01 0.02 0.02 -0.04 2.39 2.38 1nupA1 GLN 197 HE21 -0.01 -0.06 0.02 -0.04 6.97 6.88 1nupA1 GLN 197 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 1nupA1 ASN 198 H -0.00 0.10 -0.11 -0.55 8.53 7.97 1nupA1 ASN 198 HA -0.00 0.03 0.31 -0.75 4.76 4.34 1nupA1 ASN 198 HB2 0.01 0.14 -0.36 -0.04 2.88 2.63 1nupA1 ASN 198 HB3 0.00 -0.04 0.29 -0.04 2.79 3.00 1nupA1 ASN 198 HD21 0.03 -0.03 -0.07 -0.04 7.03 6.91 1nupA1 ASN 198 HD22 0.02 0.07 -0.06 -0.04 7.74 7.72 1nupA1 GLU 199 H -0.00 0.51 0.42 -0.55 8.60 8.98 1nupA1 GLU 199 HA -0.00 -0.03 0.32 -0.75 4.29 3.83 1nupA1 GLU 199 HB2 -0.01 0.01 -0.21 -0.04 2.09 1.84 1nupA1 GLU 199 HB3 -0.03 0.02 0.14 -0.04 1.99 2.08 1nupA1 GLU 199 HG2 0.01 -0.00 0.05 -0.04 2.34 2.35 1nupA1 GLU 199 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1nupA1 ILE 200 H -0.02 -0.00 -0.39 -0.55 8.25 7.29 1nupA1 ILE 200 HA -0.03 0.17 0.65 -0.75 4.18 4.22 1nupA1 ILE 200 HB -0.04 -0.17 0.12 -0.04 1.89 1.76 1nupA1 ILE 200 HG12 -0.00 0.09 0.03 -0.04 1.49 1.57 1nupA1 ILE 200 HG13 -0.01 0.11 -0.07 -0.04 1.21 1.19 1nupA1 ILE 200 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.74 1nupA1 ILE 200 HD13 0.01 -0.01 0.06 -0.04 0.88 0.91 1nupA1 SER 201 H 0.04 0.24 0.13 -0.55 8.46 8.32 1nupA1 SER 201 HA 0.00 0.24 1.07 -0.75 4.49 5.04 1nupA1 SER 201 HB2 0.04 -0.02 0.11 -0.04 3.95 4.03 1nupA1 SER 201 HB3 0.03 0.15 0.01 -0.04 3.93 4.08 1nupA1 ALA 202 H 0.01 0.20 0.13 -0.55 8.40 8.20 1nupA1 ALA 202 HA -0.02 0.10 0.33 -0.75 4.34 4.00 1nupA1 ALA 202 HB3 0.04 0.06 -0.01 -0.04 1.41 1.46 1nupA1 THR 203 H 0.03 0.02 -0.28 -0.55 8.28 7.51 1nupA1 THR 203 HA -0.01 0.15 0.37 -0.75 4.39 4.15 1nupA1 THR 203 HB 0.04 -0.06 0.04 -0.04 4.32 4.31 1nupA1 THR 203 HG23 0.02 0.03 -0.09 -0.04 1.22 1.15 1nupA1 TYR 204 H 0.13 0.07 -0.25 -0.55 8.29 7.69 1nupA1 TYR 204 HA -0.02 0.09 0.45 -0.75 4.56 4.32 1nupA1 TYR 204 HB2 -0.01 -0.02 0.13 -0.04 3.06 3.11 1nupA1 TYR 204 HB3 -0.02 0.08 0.19 -0.04 2.98 3.19 1nupA1 TYR 204 HD2 -0.01 -0.02 -0.05 -0.04 7.15 7.03 1nupA1 TYR 204 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.81 1nupA1 ILE 205 H 0.03 0.36 -0.15 -0.55 8.25 7.94 1nupA1 ILE 205 HA -0.20 0.03 0.35 -0.75 4.18 3.60 1nupA1 ILE 205 HB -0.09 0.10 0.14 -0.04 1.89 2.00 1nupA1 ILE 205 HG12 0.05 0.08 -0.12 -0.04 1.49 1.47 1nupA1 ILE 205 HG13 -0.01 -0.05 -0.12 -0.04 1.21 0.98 1nupA1 ILE 205 HG23 -0.13 0.00 -0.17 -0.04 0.93 0.60 1nupA1 ILE 205 HD13 0.08 -0.00 -0.07 -0.04 0.88 0.85 1nupA1 ARG 206 H -0.16 0.59 -0.12 -0.55 8.46 8.22 1nupA1 ARG 206 HA -0.29 0.03 0.44 -0.75 4.34 3.77 1nupA1 ARG 206 HB2 -0.09 0.04 0.16 -0.04 1.90 1.96 1nupA1 ARG 206 HB3 -0.07 -0.00 0.02 -0.04 1.80 1.70 1nupA1 ARG 206 HG2 -0.73 -0.07 0.06 -0.04 1.67 0.89 1nupA1 ARG 206 HG3 -0.23 0.12 0.14 -0.04 1.67 1.66 1nupA1 ARG 206 HD2 0.08 -0.03 0.02 -0.04 3.22 3.26 1nupA1 ARG 206 HD3 -0.00 0.13 0.08 -0.04 3.22 3.39 1nupA1 ARG 207 H -0.15 0.44 -0.17 -0.55 8.46 8.02 1nupA1 ARG 207 HA -0.07 0.05 0.40 -0.75 4.34 3.97 1nupA1 ARG 207 HB2 -0.06 -0.00 0.11 -0.04 1.90 1.91 1nupA1 ARG 207 HB3 -0.18 0.05 0.17 -0.04 1.80 1.80 1nupA1 ARG 207 HG2 -0.08 0.00 -0.19 -0.04 1.67 1.36 1nupA1 ARG 207 HG3 -0.04 -0.00 0.02 -0.04 1.67 1.61 1nupA1 ARG 207 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 1nupA1 ARG 207 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1nupA1 ALA 208 H -0.42 0.63 -0.09 -0.55 8.40 7.96 1nupA1 ALA 208 HA -0.19 -0.01 0.36 -0.75 4.34 3.75 1nupA1 ALA 208 HB3 -0.43 0.01 -0.01 -0.04 1.41 0.94 1nupA1 LEU 209 H -0.15 0.53 -0.14 -0.55 8.37 8.07 1nupA1 LEU 209 HA -0.03 0.05 0.41 -0.75 4.35 4.02 1nupA1 LEU 209 HB2 -0.05 0.11 0.18 -0.04 1.64 1.85 1nupA1 LEU 209 HB3 0.05 0.07 -0.02 -0.04 1.64 1.70 1nupA1 LEU 209 HG -0.09 0.09 0.05 -0.04 1.64 1.64 1nupA1 LEU 209 HD13 -0.08 -0.04 -0.11 -0.04 0.93 0.65 1nupA1 LEU 209 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 1nupA1 GLY 210 H -0.04 0.49 -0.16 -0.55 8.43 8.18 1nupA1 GLY 210 HA2 0.02 0.04 0.52 -0.51 4.01 4.07 1nupA1 GLY 210 HA3 0.00 -0.00 0.30 -0.51 4.01 3.79 1nupA1 GLN 211 H -0.04 0.38 -0.40 -0.55 8.47 7.86 1nupA1 GLN 211 HA -0.01 0.10 0.79 -0.75 4.36 4.49 1nupA1 GLN 211 HB2 -0.03 0.02 0.10 -0.04 2.15 2.19 1nupA1 GLN 211 HB3 -0.01 -0.08 0.16 -0.04 2.02 2.06 1nupA1 GLN 211 HG2 -0.01 -0.04 -0.03 -0.04 2.40 2.28 1nupA1 GLN 211 HG3 -0.04 0.27 0.03 -0.04 2.39 2.61 1nupA1 GLN 211 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.84 1nupA1 GLN 211 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.62 1nupA1 GLY 212 H -0.02 0.54 -0.35 -0.55 8.43 8.05 1nupA1 GLY 212 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 1nupA1 GLY 212 HA3 -0.01 -0.00 0.46 -0.51 4.01 3.96 1nupA1 GLN 213 H -0.03 0.53 -0.13 -0.55 8.47 8.30 1nupA1 GLN 213 HA -0.00 0.10 0.68 -0.75 4.36 4.39 1nupA1 GLN 213 HB2 -0.04 -0.03 -0.02 -0.04 2.15 2.01 1nupA1 GLN 213 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 1nupA1 GLN 213 HG2 0.01 0.01 -0.06 -0.04 2.40 2.31 1nupA1 GLN 213 HG3 -0.02 0.09 -0.14 -0.04 2.39 2.28 1nupA1 GLN 213 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.91 1nupA1 GLN 213 HE22 0.02 0.03 -0.01 -0.04 7.69 7.68 1nupA1 SER 214 H 0.02 0.10 0.13 -0.55 8.46 8.16 1nupA1 SER 214 HA -0.01 0.11 0.53 -0.75 4.49 4.37 1nupA1 SER 214 HB2 0.01 0.07 0.11 -0.04 3.95 4.10 1nupA1 SER 214 HB3 0.03 0.04 0.14 -0.04 3.93 4.10 1nupA1 VAL 215 H -0.02 0.14 0.13 -0.55 8.24 7.94 1nupA1 VAL 215 HA 0.04 0.24 0.71 -0.75 4.13 4.37 1nupA1 VAL 215 HB -0.00 -0.12 0.11 -0.04 2.12 2.07 1nupA1 VAL 215 HG13 -0.07 0.07 -0.18 -0.04 0.97 0.76 1nupA1 VAL 215 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 1nupA1 LYS 216 H -0.04 0.06 -0.00 -0.55 8.42 7.88 1nupA1 LYS 216 HA -0.20 0.06 0.48 -0.75 4.32 3.90 1nupA1 LYS 216 HB2 -0.19 0.01 0.12 -0.04 1.87 1.78 1nupA1 LYS 216 HB3 -0.28 0.06 0.01 -0.04 1.79 1.54 1nupA1 LYS 216 HG2 -1.75 0.02 -0.04 -0.04 1.46 -0.35 1nupA1 LYS 216 HG3 -0.46 -0.04 0.09 -0.04 1.46 1.01 1nupA1 LYS 216 HD2 -0.20 0.02 0.02 -0.04 1.69 1.49 1nupA1 LYS 216 HD3 -0.31 0.03 -0.02 -0.04 1.68 1.35 1nupA1 LYS 216 HE2 -0.05 0.04 0.00 -0.04 2.99 2.95 1nupA1 LYS 216 HE3 -0.36 -0.01 0.01 -0.04 2.99 2.59 1nupA1 TYR 217 H -0.31 0.16 0.20 -0.55 8.29 7.79 1nupA1 TYR 217 HA 0.02 -0.01 0.31 -0.75 4.56 4.13 1nupA1 TYR 217 HB2 0.02 0.23 0.17 -0.04 3.06 3.44 1nupA1 TYR 217 HB3 0.02 -0.01 0.15 -0.04 2.98 3.10 1nupA1 TYR 217 HD2 0.02 0.07 -0.10 -0.04 7.15 7.10 1nupA1 TYR 217 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 1nupA1 LEU 218 H 0.03 0.34 -0.39 -0.55 8.37 7.81 1nupA1 LEU 218 HA 0.06 0.16 0.85 -0.75 4.35 4.66 1nupA1 LEU 218 HB2 0.05 0.17 0.03 -0.04 1.64 1.85 1nupA1 LEU 218 HB3 0.06 -0.14 0.01 -0.04 1.64 1.53 1nupA1 LEU 218 HG 0.10 0.13 -0.29 -0.04 1.64 1.54 1nupA1 LEU 218 HD13 0.17 -0.01 -0.03 -0.04 0.93 1.01 1nupA1 LEU 218 HD23 0.07 0.02 -0.08 -0.04 0.89 0.86 1nupA1 ILE 219 H 0.00 0.35 0.23 -0.55 8.25 8.28 1nupA1 ILE 219 HA 0.02 -0.06 0.67 -0.75 4.18 4.05 1nupA1 ILE 219 HB 0.03 0.18 0.14 -0.04 1.89 2.19 1nupA1 ILE 219 HG12 -0.01 0.04 -0.04 -0.04 1.49 1.43 1nupA1 ILE 219 HG13 0.00 0.04 -0.38 -0.04 1.21 0.84 1nupA1 ILE 219 HG23 -0.00 -0.03 -0.15 -0.04 0.93 0.70 1nupA1 ILE 219 HD13 0.01 0.01 -0.14 -0.04 0.88 0.72 1nupA1 PRO 220 HA 0.01 0.07 0.42 -0.51 4.44 4.43 1nupA1 PRO 220 HB2 0.01 -0.12 0.05 -0.04 2.28 2.18 1nupA1 PRO 220 HB3 0.01 0.14 0.12 -0.04 2.02 2.24 1nupA1 PRO 220 HG2 0.01 0.11 -0.01 -0.04 2.03 2.10 1nupA1 PRO 220 HG3 0.02 0.09 -0.02 -0.04 2.03 2.09 1nupA1 PRO 220 HD2 0.03 0.21 0.07 -0.04 3.68 3.95 1nupA1 PRO 220 HD3 0.03 0.02 -0.03 -0.04 3.65 3.63 1nupA1 ASP 221 H -0.01 0.21 0.21 -0.55 8.40 8.26 1nupA1 ASP 221 HA -0.05 0.07 0.43 -0.75 4.63 4.33 1nupA1 ASP 221 HB2 -0.00 0.02 0.14 -0.04 2.71 2.82 1nupA1 ASP 221 HB3 -0.02 0.07 0.02 -0.04 2.70 2.73 1nupA1 ALA 222 H 0.01 0.11 -0.24 -0.55 8.40 7.74 1nupA1 ALA 222 HA 0.03 0.10 0.35 -0.75 4.34 4.08 1nupA1 ALA 222 HB3 0.01 0.03 -0.05 -0.04 1.41 1.36 1nupA1 VAL 223 H 0.03 0.18 -0.39 -0.55 8.24 7.51 1nupA1 VAL 223 HA 0.08 0.07 0.46 -0.75 4.13 3.99 1nupA1 VAL 223 HB 0.04 0.13 0.04 -0.04 2.12 2.29 1nupA1 VAL 223 HG13 0.09 0.02 -0.11 -0.04 0.97 0.92 1nupA1 VAL 223 HG23 0.01 0.01 -0.00 -0.04 0.95 0.92 1nupA1 ILE 224 H 0.03 0.42 -0.15 -0.55 8.25 8.00 1nupA1 ILE 224 HA 0.06 0.05 0.38 -0.75 4.18 3.92 1nupA1 ILE 224 HB -0.01 0.11 0.12 -0.04 1.89 2.06 1nupA1 ILE 224 HG12 -0.01 -0.00 -0.09 -0.04 1.49 1.35 1nupA1 ILE 224 HG13 -0.00 0.05 -0.12 -0.04 1.21 1.10 1nupA1 ILE 224 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.75 1nupA1 ILE 224 HD13 -0.08 -0.02 -0.14 -0.04 0.88 0.60 1nupA1 THR 225 H 0.05 0.43 -0.25 -0.55 8.28 7.96 1nupA1 THR 225 HA 0.02 0.04 0.40 -0.75 4.39 4.09 1nupA1 THR 225 HB 0.07 0.13 0.14 -0.04 4.32 4.62 1nupA1 THR 225 HG23 0.03 -0.00 -0.08 -0.04 1.22 1.13 1nupA1 TYR 226 H 0.20 0.40 -0.21 -0.55 8.29 8.14 1nupA1 TYR 226 HA 0.15 0.04 0.38 -0.75 4.56 4.38 1nupA1 TYR 226 HB2 0.06 0.06 0.11 -0.04 3.06 3.24 1nupA1 TYR 226 HB3 0.06 0.07 0.14 -0.04 2.98 3.20 1nupA1 TYR 226 HD2 0.05 0.02 -0.15 -0.04 7.15 7.03 1nupA1 TYR 226 HE2 -0.14 -0.02 -0.03 -0.04 6.85 6.62 1nupA1 ILE 227 H 0.20 0.56 -0.15 -0.55 8.25 8.31 1nupA1 ILE 227 HA 0.09 -0.06 0.31 -0.75 4.18 3.78 1nupA1 ILE 227 HB 0.12 0.09 0.14 -0.04 1.89 2.20 1nupA1 ILE 227 HG12 0.35 -0.08 -0.05 -0.04 1.49 1.67 1nupA1 ILE 227 HG13 0.26 0.05 0.03 -0.04 1.21 1.52 1nupA1 ILE 227 HG23 0.16 -0.01 -0.20 -0.04 0.93 0.84 1nupA1 ILE 227 HD13 0.19 -0.03 -0.15 -0.04 0.88 0.85 1nupA1 LYS 228 H 0.03 0.54 -0.23 -0.55 8.42 8.20 1nupA1 LYS 228 HA -0.02 0.06 0.40 -0.75 4.32 4.01 1nupA1 LYS 228 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 1nupA1 LYS 228 HB3 -0.02 0.07 0.18 -0.04 1.79 1.97 1nupA1 LYS 228 HG2 -0.04 0.02 -0.20 -0.04 1.46 1.19 1nupA1 LYS 228 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.41 1nupA1 LYS 228 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1nupA1 LYS 228 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.59 1nupA1 LYS 228 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1nupA1 LYS 228 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1nupA1 ASP 229 H -0.09 0.68 -0.01 -0.55 8.40 8.43 1nupA1 ASP 229 HA -0.18 0.01 0.39 -0.75 4.63 4.10 1nupA1 ASP 229 HB2 -0.26 0.04 0.15 -0.04 2.71 2.60 1nupA1 ASP 229 HB3 -0.44 -0.06 0.03 -0.04 2.70 2.19 1nupA1 HIS 230 H -0.20 0.48 -0.32 -0.55 8.41 7.82 1nupA1 HIS 230 HA -0.18 0.17 0.86 -0.75 4.63 4.72 1nupA1 HIS 230 HB2 -0.54 0.05 0.03 -0.04 3.26 2.76 1nupA1 HIS 230 HB3 -0.38 -0.08 0.13 -0.04 3.20 2.82 1nupA1 HIS 230 HD2 -1.40 0.10 0.05 -0.04 6.97 5.68 1nupA1 HIS 230 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 1nupA1 GLY 231 H -0.11 0.37 -0.33 -0.55 8.43 7.82 1nupA1 GLY 231 HA2 -0.05 0.06 0.33 -0.51 4.01 3.84 1nupA1 GLY 231 HA3 -0.06 -0.05 0.34 -0.51 4.01 3.72 1nupA1 LEU 232 H -0.08 0.40 -0.02 -0.55 8.37 8.13 1nupA1 LEU 232 HA -0.21 0.14 0.64 -0.75 4.35 4.16 1nupA1 LEU 232 HB2 -0.17 -0.04 0.00 -0.04 1.64 1.40 1nupA1 LEU 232 HB3 -0.77 -0.11 0.06 -0.04 1.64 0.79 1nupA1 LEU 232 HG -0.22 0.06 -0.14 -0.04 1.64 1.31 1nupA1 LEU 232 HD13 -0.16 -0.04 -0.07 -0.04 0.93 0.62 1nupA1 LEU 232 HD23 -0.47 0.02 -0.09 -0.04 0.89 0.31 1nupA1 TYR 233 H -0.41 0.08 0.13 -0.55 8.29 7.55 1nupA1 TYR 233 HA 0.00 0.03 0.30 -0.75 4.56 4.14 1nupA1 TYR 233 HB2 -0.00 0.17 -0.21 -0.04 3.06 2.98 1nupA1 TYR 233 HB3 -0.01 0.03 0.15 -0.04 2.98 3.11 1nupA1 TYR 233 HD2 0.02 0.07 -0.12 -0.04 7.15 7.08 1nupA1 TYR 233 HE2 0.05 -0.02 -0.09 -0.04 6.85 6.75 1nupA1 THR 234 H 0.00 0.06 -0.22 -0.55 8.28 7.58 1nupA1 THR 234 HA 0.03 0.19 0.64 -0.75 4.39 4.50 1nupA1 THR 234 HB 0.00 -0.05 0.04 -0.04 4.32 4.27 1nupA1 THR 234 HG23 -0.01 0.04 -0.20 -0.04 1.22 1.01 1nupA1 LYS 235 H 0.01 0.24 0.12 -0.55 8.42 8.24 1nupA1 LYS 235 HA 0.02 0.06 0.12 -0.75 4.32 3.76 1nupA1 LYS 235 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 1nupA1 LYS 235 HB3 0.00 -0.03 0.07 -0.04 1.79 1.80 1nupA1 LYS 235 HG2 0.00 -0.07 0.01 -0.04 1.46 1.35 1nupA1 LYS 235 HG3 0.00 0.32 0.21 -0.04 1.46 1.95 1nupA1 LYS 235 HD2 -0.00 -0.03 0.07 -0.04 1.69 1.68 1nupA1 LYS 235 HD3 -0.00 -0.08 0.03 -0.04 1.68 1.58 1nupA1 LYS 235 HE2 -0.00 -0.09 -0.06 -0.04 2.99 2.80 1nupA1 LYS 235 HE3 -0.00 0.37 0.13 -0.04 2.99 3.45