============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 8 1.000 18.618 36.714 25.761 -99.200 -91.000 HIS 11 0.900 23.992 41.540 25.887 -99.200 -91.000 TYR 16 0.840 16.530 45.161 32.730 -99.200 -91.000 HIS 21 0.900 25.106 53.881 27.657 -99.200 -91.000 PHE 23 1.000 17.544 46.125 28.137 -99.200 -91.000 PHE 27 1.000 13.869 50.907 19.845 -99.200 -91.000 HIS 43 0.900 2.841 49.128 -5.862 -99.200 -91.000 HIS 46 0.900 -1.149 55.636 -7.234 -99.200 -91.000 HIS 51 0.900 -9.342 53.925 -0.123 -99.200 -91.000 TYR 55 0.840 -2.128 54.416 13.123 -99.200 -91.000 TYR 61 0.840 10.271 49.249 4.631 -99.200 -91.000 HIS 63 0.900 11.984 44.322 0.743 -99.200 -91.000 HIS 78 0.900 -2.395 52.016 -7.993 -99.200 -91.000 TYR 81 0.840 -1.243 49.419 -0.153 -99.200 -91.000 TYR 86 0.840 4.176 37.555 1.688 -99.200 -91.000 TYR 90 0.840 15.024 28.924 14.748 -99.200 -91.000 TYR 96 0.840 5.855 35.194 12.612 -99.200 -91.000 PHE 107 1.000 -14.160 45.746 8.519 -99.200 -91.000 PHE 110 1.000 -7.847 40.951 8.288 -99.200 -91.000 TRP 111 1.040 -12.597 38.978 6.771 -99.200 -91.000 TRP6 111 1.020 -11.998 37.118 8.141 -99.200 -91.000 TRP 115 1.040 -9.938 31.779 -0.642 -99.200 -91.000 TRP6 115 1.020 -11.281 30.198 0.528 -99.200 -91.000 TYR 139 0.840 -10.343 41.484 12.167 -99.200 -91.000 TRP 140 1.040 -14.719 39.467 15.652 -99.200 -91.000 TRP6 140 1.020 -13.142 41.167 16.205 -99.200 -91.000 TYR 148 0.840 -16.521 40.701 7.008 -99.200 -91.000 HIS 161 0.900 -8.325 30.811 27.285 -99.200 -91.000 TYR 164 0.840 -5.341 33.324 25.497 -99.200 -91.000 PHE 169 1.000 -14.090 34.568 13.567 -99.200 -91.000 TYR 184 0.840 -4.955 31.059 19.391 -99.200 -91.000 HIS 185 0.900 -9.364 40.670 20.634 -99.200 -91.000 TYR 186 0.840 -2.367 39.767 25.945 -99.200 -91.000 TRP 189 1.040 0.418 45.977 24.903 -99.200 -91.000 TRP6 189 1.020 1.856 44.172 24.360 -99.200 -91.000 TYR 197 0.840 3.090 41.264 37.431 -99.200 -91.000 PHE 204 1.000 -2.076 36.321 22.177 -99.200 -91.000 HIS 222 0.900 -5.246 42.774 13.813 -99.200 -91.000 TYR 233 0.840 2.583 36.414 18.260 -99.200 -91.000 PHE 254 1.000 13.500 37.254 13.822 -99.200 -91.000 HIS 257 0.900 16.174 39.047 7.972 -99.200 -91.000 TYR 264 0.840 8.608 53.596 11.466 -99.200 -91.000 TYR 272 0.840 16.183 45.688 21.914 -99.200 -91.000 PHE 274 1.000 6.456 42.303 27.475 -99.200 -91.000 HIS 276 0.900 16.441 42.021 25.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pbnA1 GLU 826 HA 0.03 -0.09 0.16 -0.75 4.29 3.64 2pbnA1 GLU 826 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 2pbnA1 GLU 826 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 2pbnA1 GLU 826 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 2pbnA1 GLU 826 HG3 0.01 0.11 -0.00 -0.04 2.34 2.41 2pbnA1 ALA 827 H 0.02 0.04 0.05 -0.55 8.40 7.96 2pbnA1 ALA 827 HA 0.00 0.08 0.28 -0.75 4.34 3.94 2pbnA1 ALA 827 HB3 -0.00 -0.02 -0.06 -0.04 1.41 1.28 2pbnA1 ILE 828 H -0.02 0.52 0.39 -0.55 8.25 8.59 2pbnA1 ILE 828 HA 0.01 0.25 0.85 -0.75 4.18 4.54 2pbnA1 ILE 828 HB 0.03 -0.03 0.12 -0.04 1.89 1.97 2pbnA1 ILE 828 HG12 0.06 0.06 0.11 -0.04 1.49 1.68 2pbnA1 ILE 828 HG13 0.10 -0.05 -0.05 -0.04 1.21 1.17 2pbnA1 ILE 828 HG23 -0.01 0.04 -0.11 -0.04 0.93 0.81 2pbnA1 ILE 828 HD13 0.12 -0.03 -0.12 -0.04 0.88 0.81 2pbnA1 PRO 829 HA -0.00 0.34 0.75 -0.51 4.44 5.02 2pbnA1 PRO 829 HB2 0.03 -0.25 0.09 -0.04 2.28 2.11 2pbnA1 PRO 829 HB3 0.01 0.17 0.22 -0.04 2.02 2.37 2pbnA1 PRO 829 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 2pbnA1 PRO 829 HG3 0.01 0.14 0.11 -0.04 2.03 2.24 2pbnA1 PRO 829 HD2 0.02 0.02 0.24 -0.04 3.68 3.92 2pbnA1 PRO 829 HD3 0.01 0.23 0.22 -0.04 3.65 4.07 2pbnA1 VAL 830 H 0.00 0.68 0.30 -0.55 8.24 8.67 2pbnA1 VAL 830 HA 0.11 0.02 0.35 -0.75 4.13 3.85 2pbnA1 VAL 830 HB 0.02 0.05 0.16 -0.04 2.12 2.31 2pbnA1 VAL 830 HG13 0.07 0.01 -0.13 -0.04 0.97 0.87 2pbnA1 VAL 830 HG23 -0.04 0.04 -0.14 -0.04 0.95 0.77 2pbnA1 LYS 831 H 0.04 0.15 -0.15 -0.55 8.42 7.91 2pbnA1 LYS 831 HA 0.05 0.10 0.38 -0.75 4.32 4.09 2pbnA1 LYS 831 HB2 0.03 0.06 0.10 -0.04 1.87 2.02 2pbnA1 LYS 831 HB3 0.03 -0.02 0.09 -0.04 1.79 1.84 2pbnA1 LYS 831 HG2 0.03 -0.01 -0.20 -0.04 1.46 1.23 2pbnA1 LYS 831 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 2pbnA1 LYS 831 HD2 0.01 0.03 0.01 -0.04 1.69 1.71 2pbnA1 LYS 831 HD3 0.02 0.00 -0.00 -0.04 1.68 1.65 2pbnA1 LYS 831 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 2pbnA1 LYS 831 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 2pbnA1 GLN 832 H 0.06 0.13 -0.22 -0.55 8.47 7.90 2pbnA1 GLN 832 HA 0.05 0.04 0.41 -0.75 4.36 4.10 2pbnA1 GLN 832 HB2 0.03 -0.01 0.11 -0.04 2.15 2.24 2pbnA1 GLN 832 HB3 0.06 0.13 0.08 -0.04 2.02 2.25 2pbnA1 GLN 832 HG2 0.02 -0.04 -0.12 -0.04 2.40 2.22 2pbnA1 GLN 832 HG3 0.02 -0.02 0.05 -0.04 2.39 2.40 2pbnA1 GLN 832 HE21 -0.03 0.07 0.00 -0.04 6.97 6.97 2pbnA1 GLN 832 HE22 -0.06 -0.04 -0.03 -0.04 7.69 7.52 2pbnA1 PHE 833 H 0.22 0.57 -0.24 -0.55 8.34 8.33 2pbnA1 PHE 833 HA 0.11 -0.03 0.33 -0.75 4.62 4.28 2pbnA1 PHE 833 HB2 0.03 0.03 -0.02 -0.04 3.15 3.14 2pbnA1 PHE 833 HB3 0.02 0.15 0.11 -0.04 3.06 3.30 2pbnA1 PHE 833 HD2 0.08 0.05 -0.08 -0.04 7.28 7.28 2pbnA1 PHE 833 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.23 2pbnA1 PHE 833 HZ -0.17 -0.02 -0.03 -0.04 7.32 7.06 2pbnA1 VAL 834 H 0.13 0.65 -0.13 -0.55 8.24 8.34 2pbnA1 VAL 834 HA -0.18 -0.01 0.39 -0.75 4.13 3.57 2pbnA1 VAL 834 HB 0.04 0.16 0.18 -0.04 2.12 2.46 2pbnA1 VAL 834 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 2pbnA1 VAL 834 HG23 0.09 0.00 0.02 -0.04 0.95 1.02 2pbnA1 LYS 835 H 0.02 0.46 -0.11 -0.55 8.42 8.23 2pbnA1 LYS 835 HA -0.01 0.02 0.52 -0.75 4.32 4.10 2pbnA1 LYS 835 HB2 0.03 0.11 0.13 -0.04 1.87 2.10 2pbnA1 LYS 835 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 2pbnA1 LYS 835 HG2 0.00 -0.04 0.03 -0.04 1.46 1.42 2pbnA1 LYS 835 HG3 0.02 0.15 0.10 -0.04 1.46 1.68 2pbnA1 LYS 835 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 2pbnA1 LYS 835 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 2pbnA1 LYS 835 HE2 0.02 0.01 -0.10 -0.04 2.99 2.88 2pbnA1 LYS 835 HE3 0.03 0.01 -0.04 -0.04 2.99 2.94 2pbnA1 HIS 836 H 0.07 0.63 -0.16 -0.55 8.41 8.41 2pbnA1 HIS 836 HA -0.06 -0.02 0.36 -0.75 4.63 4.16 2pbnA1 HIS 836 HB2 0.01 0.10 0.09 -0.04 3.26 3.42 2pbnA1 HIS 836 HB3 -0.10 0.18 0.15 -0.04 3.20 3.39 2pbnA1 HIS 836 HD2 0.14 -0.03 -0.07 -0.04 6.97 6.96 2pbnA1 HIS 836 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.66 2pbnA1 ILE 837 H -0.20 0.52 -0.35 -0.55 8.25 7.66 2pbnA1 ILE 837 HA -0.35 -0.04 0.36 -0.75 4.18 3.40 2pbnA1 ILE 837 HB -0.12 0.25 0.15 -0.04 1.89 2.12 2pbnA1 ILE 837 HG12 -0.15 -0.11 0.01 -0.04 1.49 1.20 2pbnA1 ILE 837 HG13 -0.72 0.23 0.05 -0.04 1.21 0.72 2pbnA1 ILE 837 HG23 0.25 -0.03 -0.13 -0.04 0.93 0.98 2pbnA1 ILE 837 HD13 -0.32 -0.01 -0.03 -0.04 0.88 0.48 2pbnA1 GLY 838 H -0.06 0.40 -0.18 -0.55 8.43 8.04 2pbnA1 GLY 838 HA2 0.05 -0.01 0.36 -0.51 4.01 3.90 2pbnA1 GLY 838 HA3 -0.01 0.07 0.33 -0.51 4.01 3.88 2pbnA1 GLU 839 H -0.09 0.45 -0.20 -0.55 8.60 8.21 2pbnA1 GLU 839 HA -0.05 0.00 0.43 -0.75 4.29 3.93 2pbnA1 GLU 839 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 2pbnA1 GLU 839 HB3 -0.08 0.12 0.17 -0.04 1.99 2.16 2pbnA1 GLU 839 HG2 -0.04 -0.00 -0.12 -0.04 2.34 2.13 2pbnA1 GLU 839 HG3 -0.05 -0.06 -0.04 -0.04 2.34 2.16 2pbnA1 LEU 840 H -0.46 0.64 -0.09 -0.55 8.37 7.92 2pbnA1 LEU 840 HA -0.51 -0.09 0.32 -0.75 4.35 3.32 2pbnA1 LEU 840 HB2 -1.25 0.15 0.15 -0.04 1.64 0.64 2pbnA1 LEU 840 HB3 -2.54 -0.12 -0.03 -0.04 1.64 -1.09 2pbnA1 LEU 840 HG -1.14 0.20 -0.00 -0.04 1.64 0.65 2pbnA1 LEU 840 HD13 -0.65 -0.02 -0.09 -0.04 0.93 0.12 2pbnA1 LEU 840 HD23 -0.38 -0.02 -0.22 -0.04 0.89 0.23 2pbnA1 TYR 841 H -0.10 0.51 -0.25 -0.55 8.29 7.91 2pbnA1 TYR 841 HA 0.17 -0.02 0.53 -0.75 4.56 4.49 2pbnA1 TYR 841 HB2 -0.02 0.16 0.13 -0.04 3.06 3.30 2pbnA1 TYR 841 HB3 0.04 -0.08 -0.07 -0.04 2.98 2.83 2pbnA1 TYR 841 HD2 0.09 0.10 -0.02 -0.04 7.15 7.27 2pbnA1 TYR 841 HE2 0.06 -0.03 -0.04 -0.04 6.85 6.80 2pbnA1 SER 842 H 0.01 0.36 -0.30 -0.55 8.46 7.99 2pbnA1 SER 842 HA 0.06 -0.03 0.32 -0.75 4.49 4.08 2pbnA1 SER 842 HB2 0.01 -0.11 0.14 -0.04 3.95 3.96 2pbnA1 SER 842 HB3 0.01 0.16 0.18 -0.04 3.93 4.24 2pbnA1 ASN 843 H 0.03 0.13 0.19 -0.55 8.53 8.33 2pbnA1 ASN 843 HA 0.02 0.04 0.37 -0.75 4.76 4.43 2pbnA1 ASN 843 HB2 0.01 -0.00 -0.14 -0.04 2.88 2.70 2pbnA1 ASN 843 HB3 0.05 0.11 -0.10 -0.04 2.79 2.81 2pbnA1 ASN 843 HD21 -0.24 0.02 0.02 -0.04 7.03 6.79 2pbnA1 ASN 843 HD22 -0.11 -0.01 0.00 -0.04 7.74 7.58 2pbnA1 ASN 844 H 0.06 0.07 -0.02 -0.55 8.53 8.09 2pbnA1 ASN 844 HA 0.07 0.02 0.32 -0.75 4.76 4.42 2pbnA1 ASN 844 HB2 0.04 -0.07 -0.14 -0.04 2.88 2.67 2pbnA1 ASN 844 HB3 0.06 0.13 0.09 -0.04 2.79 3.03 2pbnA1 ASN 844 HD21 0.04 -0.01 0.03 -0.04 7.03 7.04 2pbnA1 ASN 844 HD22 0.04 0.01 0.04 -0.04 7.74 7.80 2pbnA1 GLN 845 H 0.11 0.46 -0.42 -0.55 8.47 8.08 2pbnA1 GLN 845 HA 0.11 0.24 0.38 -0.75 4.36 4.33 2pbnA1 GLN 845 HB2 0.10 0.14 -0.09 -0.04 2.15 2.26 2pbnA1 GLN 845 HB3 0.19 -0.15 0.18 -0.04 2.02 2.20 2pbnA1 GLN 845 HG2 0.24 0.04 0.09 -0.04 2.40 2.74 2pbnA1 GLN 845 HG3 0.16 -0.06 -0.18 -0.04 2.39 2.27 2pbnA1 GLN 845 HE21 0.14 -0.03 -0.02 -0.04 6.97 7.01 2pbnA1 GLN 845 HE22 0.32 0.03 -0.01 -0.04 7.69 8.00 2pbnA1 HIS 846 H 0.15 0.44 -0.34 -0.55 8.41 8.11 2pbnA1 HIS 846 HA 0.03 0.01 0.33 -0.75 4.63 4.25 2pbnA1 HIS 846 HB2 0.01 0.16 0.14 -0.04 3.26 3.53 2pbnA1 HIS 846 HB3 -0.00 0.01 0.11 -0.04 3.20 3.27 2pbnA1 HIS 846 HD2 -0.01 -0.00 -0.15 -0.04 6.97 6.76 2pbnA1 HIS 846 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 2pbnA1 GLY 847 H -0.02 0.33 -0.15 -0.55 8.43 8.05 2pbnA1 GLY 847 HA2 -0.12 0.02 0.35 -0.51 4.01 3.75 2pbnA1 GLY 847 HA3 -0.17 0.08 0.27 -0.51 4.01 3.67 2pbnA1 PHE 848 H -0.11 0.42 -0.14 -0.55 8.34 7.96 2pbnA1 PHE 848 HA 0.01 -0.01 0.43 -0.75 4.62 4.30 2pbnA1 PHE 848 HB2 -0.12 0.25 0.15 -0.04 3.15 3.39 2pbnA1 PHE 848 HB3 -0.04 -0.08 -0.04 -0.04 3.06 2.86 2pbnA1 PHE 848 HD2 -0.23 0.03 -0.05 -0.04 7.28 6.99 2pbnA1 PHE 848 HE2 -1.73 -0.00 -0.07 -0.04 7.38 5.54 2pbnA1 PHE 848 HZ -0.61 -0.00 -0.01 -0.04 7.32 6.66 2pbnA1 SER 849 H 0.06 0.55 -0.10 -0.55 8.46 8.42 2pbnA1 SER 849 HA 0.08 -0.05 0.50 -0.75 4.49 4.25 2pbnA1 SER 849 HB2 -0.08 0.20 0.17 -0.04 3.95 4.20 2pbnA1 SER 849 HB3 -0.00 -0.05 0.04 -0.04 3.93 3.88 2pbnA1 GLU 850 H -0.17 0.49 -0.11 -0.55 8.60 8.27 2pbnA1 GLU 850 HA -0.08 0.03 0.50 -0.75 4.29 3.98 2pbnA1 GLU 850 HB2 -0.11 0.07 0.15 -0.04 2.09 2.17 2pbnA1 GLU 850 HB3 -0.06 -0.03 0.01 -0.04 1.99 1.86 2pbnA1 GLU 850 HG2 -0.62 0.21 0.07 -0.04 2.34 1.96 2pbnA1 GLU 850 HG3 -0.24 -0.03 -0.02 -0.04 2.34 2.00 2pbnA1 ASP 851 H -0.00 0.63 -0.02 -0.55 8.40 8.45 2pbnA1 ASP 851 HA 0.01 0.02 0.39 -0.75 4.63 4.29 2pbnA1 ASP 851 HB2 0.14 0.10 0.18 -0.04 2.71 3.09 2pbnA1 ASP 851 HB3 -0.04 -0.06 -0.10 -0.04 2.70 2.45 2pbnA1 PHE 852 H 0.02 0.66 -0.15 -0.55 8.34 8.31 2pbnA1 PHE 852 HA -0.42 0.02 0.40 -0.75 4.62 3.87 2pbnA1 PHE 852 HB2 -0.24 0.02 0.11 -0.04 3.15 2.99 2pbnA1 PHE 852 HB3 -0.10 0.05 0.10 -0.04 3.06 3.08 2pbnA1 PHE 852 HD2 -0.22 0.01 -0.08 -0.04 7.28 6.96 2pbnA1 PHE 852 HE2 0.03 0.12 -0.13 -0.04 7.38 7.37 2pbnA1 PHE 852 HZ 0.04 0.21 -0.58 -0.04 7.32 6.95 2pbnA1 GLU 853 H -0.01 0.61 -0.12 -0.55 8.60 8.52 2pbnA1 GLU 853 HA -0.13 -0.02 0.45 -0.75 4.29 3.84 2pbnA1 GLU 853 HB2 -0.01 0.03 0.14 -0.04 2.09 2.20 2pbnA1 GLU 853 HB3 -0.04 0.12 0.14 -0.04 1.99 2.16 2pbnA1 GLU 853 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 2pbnA1 GLU 853 HG3 -0.04 -0.00 -0.12 -0.04 2.34 2.13 2pbnA1 GLU 854 H -0.09 0.50 -0.25 -0.55 8.60 8.22 2pbnA1 GLU 854 HA -0.06 0.00 0.38 -0.75 4.29 3.86 2pbnA1 GLU 854 HB2 -0.03 0.04 0.11 -0.04 2.09 2.17 2pbnA1 GLU 854 HB3 -0.05 0.15 0.15 -0.04 1.99 2.20 2pbnA1 GLU 854 HG2 -0.02 0.00 -0.16 -0.04 2.34 2.12 2pbnA1 GLU 854 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 2pbnA1 VAL 855 H -0.22 0.47 -0.12 -0.55 8.24 7.83 2pbnA1 VAL 855 HA -0.11 0.02 0.50 -0.75 4.13 3.79 2pbnA1 VAL 855 HB -0.54 0.10 0.16 -0.04 2.12 1.80 2pbnA1 VAL 855 HG13 -0.13 0.00 -0.19 -0.04 0.97 0.61 2pbnA1 VAL 855 HG23 -0.06 0.01 -0.00 -0.04 0.95 0.85 2pbnA1 GLN 856 H -0.43 0.58 -0.12 -0.55 8.47 7.94 2pbnA1 GLN 856 HA -0.21 0.00 0.33 -0.75 4.36 3.72 2pbnA1 GLN 856 HB2 -0.22 0.12 0.18 -0.04 2.15 2.19 2pbnA1 GLN 856 HB3 -0.12 -0.07 0.06 -0.04 2.02 1.84 2pbnA1 GLN 856 HG2 -1.18 0.12 0.04 -0.04 2.40 1.34 2pbnA1 GLN 856 HG3 -0.34 -0.11 -0.03 -0.04 2.39 1.87 2pbnA1 GLN 856 HE21 0.11 -0.00 0.04 -0.04 6.97 7.08 2pbnA1 GLN 856 HE22 0.07 -0.06 0.01 -0.04 7.69 7.68 2pbnA1 ARG 857 H -0.12 0.42 -0.39 -0.55 8.46 7.81 2pbnA1 ARG 857 HA -0.05 0.09 0.71 -0.75 4.34 4.34 2pbnA1 ARG 857 HB2 -0.05 0.08 0.05 -0.04 1.90 1.94 2pbnA1 ARG 857 HB3 -0.04 -0.10 0.14 -0.04 1.80 1.76 2pbnA1 ARG 857 HG2 -0.04 -0.05 -0.05 -0.04 1.67 1.49 2pbnA1 ARG 857 HG3 -0.07 0.31 0.05 -0.04 1.67 1.92 2pbnA1 ARG 857 HD2 -0.03 -0.00 -0.07 -0.04 3.22 3.07 2pbnA1 ARG 857 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2pbnA1 CYS 858 H -0.08 0.51 -0.31 -0.55 8.50 8.08 2pbnA1 CYS 858 HA -0.04 0.03 0.08 -0.75 4.58 3.90 2pbnA1 CYS 858 HB2 -0.02 -0.08 0.14 -0.04 2.97 2.97 2pbnA1 CYS 858 HB3 -0.05 0.22 0.19 -0.04 2.97 3.29 2pbnA1 THR 859 H -0.05 0.16 -0.34 -0.55 8.28 7.50 2pbnA1 THR 859 HA -0.05 0.23 0.91 -0.75 4.39 4.72 2pbnA1 THR 859 HB -0.09 -0.06 0.12 -0.04 4.32 4.24 2pbnA1 THR 859 HG23 -0.03 0.06 -0.31 -0.04 1.22 0.90 2pbnA1 ALA 860 H -0.04 0.52 -0.09 -0.55 8.40 8.25 2pbnA1 ALA 860 HA -0.03 0.04 0.27 -0.75 4.34 3.86 2pbnA1 ALA 860 HB3 -0.02 0.02 0.13 -0.04 1.41 1.49 2pbnA1 ASP 861 H -0.04 0.14 -0.36 -0.55 8.40 7.59 2pbnA1 ASP 861 HA -0.03 0.19 0.83 -0.75 4.63 4.87 2pbnA1 ASP 861 HB2 -0.03 0.03 0.01 -0.04 2.71 2.68 2pbnA1 ASP 861 HB3 -0.03 0.01 0.14 -0.04 2.70 2.78 2pbnA1 MET 862 H -0.06 0.53 -0.22 -0.55 8.47 8.17 2pbnA1 MET 862 HA -0.06 0.19 0.50 -0.75 4.52 4.39 2pbnA1 MET 862 HB2 -0.11 0.11 0.11 -0.04 2.15 2.22 2pbnA1 MET 862 HB3 -0.12 -0.01 0.07 -0.04 2.03 1.93 2pbnA1 MET 862 HG2 -0.06 0.01 -0.03 -0.04 2.63 2.51 2pbnA1 MET 862 HG3 -0.06 -0.11 -0.07 -0.04 2.56 2.28 2pbnA1 MET 862 HE3 -0.03 0.02 0.07 -0.04 2.10 2.12 2pbnA1 ASN 863 H -0.07 0.13 -0.19 -0.55 8.53 7.86 2pbnA1 ASN 863 HA -0.05 0.02 0.25 -0.75 4.76 4.22 2pbnA1 ASN 863 HB2 -0.05 0.16 -0.23 -0.04 2.88 2.72 2pbnA1 ASN 863 HB3 -0.04 -0.06 0.14 -0.04 2.79 2.79 2pbnA1 ASN 863 HD21 -0.03 -0.02 -0.05 -0.04 7.03 6.90 2pbnA1 ASN 863 HD22 -0.03 0.00 -0.08 -0.04 7.74 7.59 2pbnA1 ILE 864 H -0.16 0.06 -0.15 -0.55 8.25 7.45 2pbnA1 ILE 864 HA -0.18 0.10 0.58 -0.75 4.18 3.93 2pbnA1 ILE 864 HB -0.64 -0.04 0.06 -0.04 1.89 1.23 2pbnA1 ILE 864 HG12 -0.29 0.07 -0.03 -0.04 1.49 1.20 2pbnA1 ILE 864 HG13 -0.24 -0.12 -0.12 -0.04 1.21 0.69 2pbnA1 ILE 864 HG23 -0.67 0.03 -0.03 -0.04 0.93 0.22 2pbnA1 ILE 864 HD13 -0.33 0.04 0.04 -0.04 0.88 0.58 2pbnA1 THR 865 H -0.04 0.13 0.26 -0.55 8.28 8.09 2pbnA1 THR 865 HA 0.02 0.19 0.62 -0.75 4.39 4.47 2pbnA1 THR 865 HB 0.03 -0.11 0.10 -0.04 4.32 4.29 2pbnA1 THR 865 HG23 -0.01 0.07 0.02 -0.04 1.22 1.26 2pbnA1 ALA 866 H 0.08 0.24 -0.02 -0.55 8.40 8.15 2pbnA1 ALA 866 HA 0.18 0.10 0.62 -0.75 4.34 4.49 2pbnA1 ALA 866 HB3 0.19 0.04 -0.07 -0.04 1.41 1.54 2pbnA1 GLU 867 H 0.06 0.17 0.02 -0.55 8.60 8.30 2pbnA1 GLU 867 HA -0.02 0.12 0.39 -0.75 4.29 4.02 2pbnA1 GLU 867 HB2 -0.17 0.01 0.08 -0.04 2.09 1.98 2pbnA1 GLU 867 HB3 -0.12 0.06 0.01 -0.04 1.99 1.91 2pbnA1 GLU 867 HG2 0.00 -0.09 0.08 -0.04 2.34 2.29 2pbnA1 GLU 867 HG3 -0.03 0.07 0.03 -0.04 2.34 2.37 2pbnA1 HIS 868 H 0.09 0.08 -0.14 -0.55 8.41 7.89 2pbnA1 HIS 868 HA -0.05 0.07 0.35 -0.75 4.63 4.24 2pbnA1 HIS 868 HB2 0.14 0.02 0.09 -0.04 3.26 3.47 2pbnA1 HIS 868 HB3 0.07 0.08 -0.01 -0.04 3.20 3.31 2pbnA1 HIS 868 HD2 0.09 -0.04 0.05 -0.04 6.97 7.02 2pbnA1 HIS 868 HE1 0.06 0.02 -0.03 -0.04 7.75 7.76 2pbnA1 SER 869 H 0.11 0.06 -0.20 -0.55 8.46 7.89 2pbnA1 SER 869 HA -0.43 0.09 0.28 -0.75 4.49 3.67 2pbnA1 SER 869 HB2 0.08 0.08 0.09 -0.04 3.95 4.16 2pbnA1 SER 869 HB3 0.07 0.09 -0.01 -0.04 3.93 4.04 2pbnA1 ASN 870 H -0.03 0.25 -0.48 -0.55 8.53 7.72 2pbnA1 ASN 870 HA -0.05 0.09 0.41 -0.75 4.76 4.46 2pbnA1 ASN 870 HB2 -0.02 0.04 0.11 -0.04 2.88 2.96 2pbnA1 ASN 870 HB3 -0.04 -0.07 0.06 -0.04 2.79 2.71 2pbnA1 ASN 870 HD21 0.04 -0.04 -0.06 -0.04 7.03 6.93 2pbnA1 ASN 870 HD22 0.03 -0.03 -0.13 -0.04 7.74 7.57 2pbnA1 HIS 871 H -0.10 0.45 -0.38 -0.55 8.41 7.84 2pbnA1 HIS 871 HA -0.15 0.09 0.46 -0.75 4.63 4.28 2pbnA1 HIS 871 HB2 -0.27 0.10 0.15 -0.04 3.26 3.20 2pbnA1 HIS 871 HB3 -0.44 -0.02 0.13 -0.04 3.20 2.83 2pbnA1 HIS 871 HD2 -0.08 0.02 0.01 -0.04 6.97 6.88 2pbnA1 HIS 871 HE1 -0.00 0.00 0.03 -0.04 7.75 7.73 2pbnA1 PRO 872 HA -0.09 0.10 0.43 -0.51 4.44 4.37 2pbnA1 PRO 872 HB2 -0.11 -0.01 0.04 -0.04 2.28 2.16 2pbnA1 PRO 872 HB3 -0.09 0.03 0.12 -0.04 2.02 2.05 2pbnA1 PRO 872 HG2 -0.31 0.01 0.12 -0.04 2.03 1.81 2pbnA1 PRO 872 HG3 -0.20 0.08 0.14 -0.04 2.03 2.01 2pbnA1 PRO 872 HD2 -1.41 0.03 0.25 -0.04 3.68 2.50 2pbnA1 PRO 872 HD3 -0.39 0.27 0.29 -0.04 3.65 3.78 2pbnA1 GLU 873 H 0.37 0.09 -0.31 -0.55 8.60 8.20 2pbnA1 GLU 873 HA 0.10 0.08 0.37 -0.75 4.29 4.08 2pbnA1 GLU 873 HB2 0.21 -0.05 0.08 -0.04 2.09 2.28 2pbnA1 GLU 873 HB3 -0.17 0.05 -0.03 -0.04 1.99 1.80 2pbnA1 GLU 873 HG2 0.17 0.03 -0.02 -0.04 2.34 2.48 2pbnA1 GLU 873 HG3 0.14 0.04 0.13 -0.04 2.34 2.60 2pbnA1 ASN 874 H -0.08 0.52 -0.37 -0.55 8.53 8.06 2pbnA1 ASN 874 HA -0.15 0.14 0.70 -0.75 4.76 4.70 2pbnA1 ASN 874 HB2 -0.41 0.24 0.06 -0.04 2.88 2.73 2pbnA1 ASN 874 HB3 -0.73 -0.06 0.03 -0.04 2.79 1.99 2pbnA1 ASN 874 HD21 -0.10 -0.08 -0.01 -0.04 7.03 6.80 2pbnA1 ASN 874 HD22 -0.46 0.43 0.07 -0.04 7.74 7.73 2pbnA1 LYS 875 H -0.03 0.31 -0.29 -0.55 8.42 7.86 2pbnA1 LYS 875 HA -0.05 0.13 0.22 -0.75 4.32 3.87 2pbnA1 LYS 875 HB2 -0.03 0.02 0.08 -0.04 1.87 1.91 2pbnA1 LYS 875 HB3 0.02 0.05 0.14 -0.04 1.79 1.97 2pbnA1 LYS 875 HG2 0.02 -0.03 -0.19 -0.04 1.46 1.23 2pbnA1 LYS 875 HG3 -0.00 0.01 -0.03 -0.04 1.46 1.39 2pbnA1 LYS 875 HD2 -0.02 0.02 0.00 -0.04 1.69 1.66 2pbnA1 LYS 875 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.61 2pbnA1 LYS 875 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2pbnA1 LYS 875 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2pbnA1 HIS 876 H 0.13 0.16 -0.21 -0.55 8.41 7.94 2pbnA1 HIS 876 HA -0.01 0.09 0.36 -0.75 4.63 4.31 2pbnA1 HIS 876 HB2 -0.02 -0.05 0.09 -0.04 3.26 3.25 2pbnA1 HIS 876 HB3 -0.01 -0.02 0.06 -0.04 3.20 3.19 2pbnA1 HIS 876 HD2 -0.01 -0.11 -0.18 -0.04 6.97 6.63 2pbnA1 HIS 876 HE1 0.04 0.05 0.01 -0.04 7.75 7.80 2pbnA1 LYS 877 H -0.25 0.58 -0.62 -0.55 8.42 7.58 2pbnA1 LYS 877 HA -0.15 0.05 0.66 -0.75 4.32 4.12 2pbnA1 LYS 877 HB2 0.13 0.15 0.01 -0.04 1.87 2.11 2pbnA1 LYS 877 HB3 0.03 -0.09 0.10 -0.04 1.79 1.80 2pbnA1 LYS 877 HG2 -0.40 -0.03 -0.09 -0.04 1.46 0.90 2pbnA1 LYS 877 HG3 -0.83 -0.07 -0.09 -0.04 1.46 0.42 2pbnA1 LYS 877 HD2 0.19 -0.03 0.00 -0.04 1.69 1.81 2pbnA1 LYS 877 HD3 0.10 0.10 0.03 -0.04 1.68 1.86 2pbnA1 LYS 877 HE2 0.07 -0.06 -0.01 -0.04 2.99 2.95 2pbnA1 LYS 877 HE3 -0.02 0.11 0.03 -0.04 2.99 3.07 2pbnA1 ASN 878 H -0.02 0.50 -0.21 -0.55 8.53 8.26 2pbnA1 ASN 878 HA 0.04 0.08 0.90 -0.75 4.76 5.03 2pbnA1 ASN 878 HB2 0.02 0.06 0.02 -0.04 2.88 2.94 2pbnA1 ASN 878 HB3 0.06 0.05 -0.04 -0.04 2.79 2.82 2pbnA1 ASN 878 HD21 -0.06 0.18 0.00 -0.04 7.03 7.11 2pbnA1 ASN 878 HD22 -0.01 -0.06 -0.03 -0.04 7.74 7.60 2pbnA1 ARG 879 H -0.02 0.18 0.13 -0.55 8.46 8.19 2pbnA1 ARG 879 HA -0.19 0.09 0.41 -0.75 4.34 3.89 2pbnA1 ARG 879 HB2 -0.12 0.09 0.08 -0.04 1.90 1.91 2pbnA1 ARG 879 HB3 -0.12 -0.04 0.10 -0.04 1.80 1.70 2pbnA1 ARG 879 HG2 -1.30 -0.08 -0.16 -0.04 1.67 0.08 2pbnA1 ARG 879 HG3 -0.37 -0.03 0.01 -0.04 1.67 1.24 2pbnA1 ARG 879 HD2 0.02 0.05 -0.02 -0.04 3.22 3.23 2pbnA1 ARG 879 HD3 -0.13 -0.03 -0.05 -0.04 3.22 2.97 2pbnA1 TYR 880 H 0.07 0.22 -0.10 -0.55 8.29 7.94 2pbnA1 TYR 880 HA 0.00 0.16 0.80 -0.75 4.56 4.76 2pbnA1 TYR 880 HB2 0.00 0.02 0.09 -0.04 3.06 3.13 2pbnA1 TYR 880 HB3 -0.01 -0.09 -0.02 -0.04 2.98 2.82 2pbnA1 TYR 880 HD2 -0.01 0.01 -0.01 -0.04 7.15 7.10 2pbnA1 TYR 880 HE2 -0.01 -0.02 -0.18 -0.04 6.85 6.60 2pbnA1 ILE 881 H 0.10 0.17 0.10 -0.55 8.25 8.06 2pbnA1 ILE 881 HA 0.05 0.19 0.24 -0.75 4.18 3.90 2pbnA1 ILE 881 HB 0.03 0.04 0.09 -0.04 1.89 2.00 2pbnA1 ILE 881 HG12 0.03 -0.02 -0.08 -0.04 1.49 1.37 2pbnA1 ILE 881 HG13 0.02 0.07 0.06 -0.04 1.21 1.32 2pbnA1 ILE 881 HG23 0.05 -0.01 -0.05 -0.04 0.93 0.88 2pbnA1 ILE 881 HD13 0.01 0.00 -0.01 -0.04 0.88 0.84 2pbnA1 ASN 882 H 0.09 -0.01 -0.30 -0.55 8.53 7.77 2pbnA1 ASN 882 HA 0.08 0.18 0.52 -0.75 4.76 4.79 2pbnA1 ASN 882 HB2 0.02 0.02 0.08 -0.04 2.88 2.96 2pbnA1 ASN 882 HB3 0.03 -0.00 0.01 -0.04 2.79 2.78 2pbnA1 ASN 882 HD21 -0.19 -0.04 -0.08 -0.04 7.03 6.68 2pbnA1 ASN 882 HD22 -0.21 0.03 -0.08 -0.04 7.74 7.44 2pbnA1 ILE 883 H 0.12 0.45 -0.50 -0.55 8.25 7.77 2pbnA1 ILE 883 HA 0.17 0.13 0.88 -0.75 4.18 4.61 2pbnA1 ILE 883 HB 0.16 -0.01 0.15 -0.04 1.89 2.15 2pbnA1 ILE 883 HG12 0.00 -0.15 -0.22 -0.04 1.49 1.08 2pbnA1 ILE 883 HG13 -0.10 -0.09 -0.04 -0.04 1.21 0.94 2pbnA1 ILE 883 HG23 0.07 0.04 -0.12 -0.04 0.93 0.88 2pbnA1 ILE 883 HD13 -0.08 0.04 -0.16 -0.04 0.88 0.64 2pbnA1 LEU 884 H 0.05 0.14 0.04 -0.55 8.37 8.06 2pbnA1 LEU 884 HA 0.07 0.20 0.70 -0.75 4.35 4.56 2pbnA1 LEU 884 HB2 -0.01 -0.04 -0.14 -0.04 1.64 1.41 2pbnA1 LEU 884 HB3 0.08 -0.05 -0.04 -0.04 1.64 1.58 2pbnA1 LEU 884 HG 0.09 0.05 -0.24 -0.04 1.64 1.50 2pbnA1 LEU 884 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.90 2pbnA1 LEU 884 HD23 0.06 0.04 -0.28 -0.04 0.89 0.68 2pbnA1 ALA 885 H 0.10 0.15 0.09 -0.55 8.40 8.19 2pbnA1 ALA 885 HA -0.13 0.18 0.83 -0.75 4.34 4.47 2pbnA1 ALA 885 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 2pbnA1 TYR 886 H -0.20 0.21 0.04 -0.55 8.29 7.78 2pbnA1 TYR 886 HA 0.05 0.06 0.40 -0.75 4.56 4.31 2pbnA1 TYR 886 HB2 -0.13 0.15 0.06 -0.04 3.06 3.11 2pbnA1 TYR 886 HB3 0.09 -0.06 0.05 -0.04 2.98 3.01 2pbnA1 TYR 886 HD2 0.03 0.07 -0.38 -0.04 7.15 6.82 2pbnA1 TYR 886 HE2 -0.06 0.18 -0.20 -0.04 6.85 6.73 2pbnA1 ASP 887 H 0.22 0.62 0.43 -0.55 8.40 9.12 2pbnA1 ASP 887 HA 0.17 0.09 0.42 -0.75 4.63 4.56 2pbnA1 ASP 887 HB2 0.16 0.02 0.16 -0.04 2.71 3.01 2pbnA1 ASP 887 HB3 0.19 0.07 0.02 -0.04 2.70 2.94 2pbnA1 HIS 888 H 0.27 0.09 -0.04 -0.55 8.41 8.18 2pbnA1 HIS 888 HA 0.07 0.09 0.36 -0.75 4.63 4.39 2pbnA1 HIS 888 HB2 0.03 0.02 0.14 -0.04 3.26 3.42 2pbnA1 HIS 888 HB3 0.02 -0.07 0.15 -0.04 3.20 3.25 2pbnA1 HIS 888 HD2 -0.02 -0.15 0.08 -0.04 6.97 6.84 2pbnA1 HIS 888 HE1 0.02 -0.00 -0.10 -0.04 7.75 7.62 2pbnA1 SER 889 H -0.31 0.14 -0.41 -0.55 8.46 7.34 2pbnA1 SER 889 HA 0.01 0.16 0.86 -0.75 4.49 4.77 2pbnA1 SER 889 HB2 -0.05 0.07 0.26 -0.04 3.95 4.20 2pbnA1 SER 889 HB3 -0.40 -0.07 0.03 -0.04 3.93 3.45 2pbnA1 ARG 890 H -0.02 0.18 -0.06 -0.55 8.46 8.00 2pbnA1 ARG 890 HA -0.13 0.14 0.66 -0.75 4.34 4.25 2pbnA1 ARG 890 HB2 -0.08 0.07 0.19 -0.04 1.90 2.04 2pbnA1 ARG 890 HB3 0.02 0.11 0.03 -0.04 1.80 1.91 2pbnA1 ARG 890 HG2 0.01 0.13 0.10 -0.04 1.67 1.88 2pbnA1 ARG 890 HG3 -0.06 0.03 -0.35 -0.04 1.67 1.26 2pbnA1 ARG 890 HD2 0.08 0.02 -0.01 -0.04 3.22 3.28 2pbnA1 ARG 890 HD3 0.14 -0.14 0.01 -0.04 3.22 3.19 2pbnA1 VAL 891 H -0.29 0.45 0.22 -0.55 8.24 8.06 2pbnA1 VAL 891 HA -0.40 0.10 0.72 -0.75 4.13 3.80 2pbnA1 VAL 891 HB -0.32 -0.05 -0.03 -0.04 2.12 1.67 2pbnA1 VAL 891 HG13 -0.23 0.02 -0.19 -0.04 0.97 0.53 2pbnA1 VAL 891 HG23 -0.89 -0.01 -0.22 -0.04 0.95 -0.21 2pbnA1 LYS 892 H -0.01 0.15 0.13 -0.55 8.42 8.13 2pbnA1 LYS 892 HA -0.08 0.25 0.91 -0.75 4.32 4.65 2pbnA1 LYS 892 HB2 0.01 -0.05 0.06 -0.04 1.87 1.85 2pbnA1 LYS 892 HB3 -0.02 0.07 -0.01 -0.04 1.79 1.78 2pbnA1 LYS 892 HG2 -0.07 -0.00 -0.14 -0.04 1.46 1.21 2pbnA1 LYS 892 HG3 0.00 0.12 -0.10 -0.04 1.46 1.45 2pbnA1 LYS 892 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2pbnA1 LYS 892 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.56 2pbnA1 LYS 892 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2pbnA1 LYS 892 HE3 0.03 0.10 -0.01 -0.04 2.99 3.07 2pbnA1 LEU 893 H -0.04 0.57 0.19 -0.55 8.37 8.54 2pbnA1 LEU 893 HA -0.00 0.04 0.59 -0.75 4.35 4.22 2pbnA1 LEU 893 HB2 0.00 0.01 0.05 -0.04 1.64 1.67 2pbnA1 LEU 893 HB3 0.02 0.02 -0.01 -0.04 1.64 1.63 2pbnA1 LEU 893 HG -0.07 0.01 -0.35 -0.04 1.64 1.19 2pbnA1 LEU 893 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.78 2pbnA1 LEU 893 HD23 -0.05 -0.01 -0.18 -0.04 0.89 0.61 2pbnA1 ARG 894 H 0.03 0.08 0.05 -0.55 8.46 8.07 2pbnA1 ARG 894 HA 0.02 0.07 0.54 -0.75 4.34 4.21 2pbnA1 ARG 894 HB2 0.05 -0.06 0.05 -0.04 1.90 1.90 2pbnA1 ARG 894 HB3 0.03 0.06 0.00 -0.04 1.80 1.86 2pbnA1 ARG 894 HG2 0.04 0.02 0.04 -0.04 1.67 1.72 2pbnA1 ARG 894 HG3 0.05 0.00 0.07 -0.04 1.67 1.75 2pbnA1 ARG 894 HD2 0.06 0.02 0.01 -0.04 3.22 3.27 2pbnA1 ARG 894 HD3 0.08 -0.02 0.01 -0.04 3.22 3.25 2pbnA1 PRO 895 HA 0.02 0.08 0.30 -0.51 4.44 4.33 2pbnA1 PRO 895 HB2 0.00 -0.04 -0.16 -0.04 2.28 2.04 2pbnA1 PRO 895 HB3 -0.00 0.10 0.01 -0.04 2.02 2.09 2pbnA1 PRO 895 HG2 0.00 -0.05 0.02 -0.04 2.03 1.96 2pbnA1 PRO 895 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2pbnA1 PRO 895 HD2 0.01 0.03 0.15 -0.04 3.68 3.83 2pbnA1 PRO 895 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 2pbnA1 LEU 896 H 0.02 0.12 0.12 -0.55 8.37 8.09 2pbnA1 LEU 896 HA 0.02 0.16 0.72 -0.75 4.35 4.50 2pbnA1 LEU 896 HB2 0.03 -0.04 0.05 -0.04 1.64 1.64 2pbnA1 LEU 896 HB3 0.02 0.03 0.01 -0.04 1.64 1.66 2pbnA1 LEU 896 HG 0.03 0.10 -0.02 -0.04 1.64 1.72 2pbnA1 LEU 896 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 2pbnA1 LEU 896 HD23 0.03 0.00 -0.10 -0.04 0.89 0.79 2pbnA1 PRO 897 HA 0.01 0.03 0.28 -0.51 4.44 4.24 2pbnA1 PRO 897 HB2 0.01 -0.03 0.00 -0.04 2.28 2.22 2pbnA1 PRO 897 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 2pbnA1 PRO 897 HG2 0.01 -0.00 0.01 -0.04 2.03 2.01 2pbnA1 PRO 897 HG3 0.01 0.04 0.05 -0.04 2.03 2.08 2pbnA1 PRO 897 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 2pbnA1 PRO 897 HD3 0.01 0.21 0.18 -0.04 3.65 4.01 2pbnA1 GLY 898 H 0.00 0.06 0.16 -0.55 8.43 8.11 2pbnA1 GLY 898 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 2pbnA1 GLY 898 HA3 0.01 0.18 0.65 -0.51 4.01 4.33 2pbnA1 LYS 899 H 0.01 0.13 0.15 -0.55 8.42 8.15 2pbnA1 LYS 899 HA 0.01 -0.02 0.39 -0.75 4.32 3.95 2pbnA1 LYS 899 HB2 0.01 0.05 0.11 -0.04 1.87 2.00 2pbnA1 LYS 899 HB3 0.02 0.01 0.04 -0.04 1.79 1.81 2pbnA1 LYS 899 HG2 0.01 -0.01 0.05 -0.04 1.46 1.46 2pbnA1 LYS 899 HG3 0.01 0.00 0.09 -0.04 1.46 1.53 2pbnA1 LYS 899 HD2 0.01 0.03 0.03 -0.04 1.69 1.71 2pbnA1 LYS 899 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 2pbnA1 LYS 899 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 2pbnA1 LYS 899 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2pbnA1 ASP 900 H 0.02 0.09 0.19 -0.55 8.40 8.15 2pbnA1 ASP 900 HA 0.02 -0.06 0.35 -0.75 4.63 4.19 2pbnA1 ASP 900 HB2 0.04 0.23 0.02 -0.04 2.71 2.96 2pbnA1 ASP 900 HB3 0.07 -0.03 0.15 -0.04 2.70 2.85 2pbnA1 SER 901 H -0.00 0.29 -0.35 -0.55 8.46 7.85 2pbnA1 SER 901 HA 0.01 0.14 0.38 -0.75 4.49 4.27 2pbnA1 SER 901 HB2 -0.01 -0.06 -0.06 -0.04 3.95 3.78 2pbnA1 SER 901 HB3 0.00 0.21 0.01 -0.04 3.93 4.11 2pbnA1 LYS 902 H -0.07 -0.01 -0.27 -0.55 8.42 7.51 2pbnA1 LYS 902 HA -0.13 0.09 0.20 -0.75 4.32 3.73 2pbnA1 LYS 902 HB2 -0.16 0.00 0.08 -0.04 1.87 1.75 2pbnA1 LYS 902 HB3 -0.31 -0.08 0.09 -0.04 1.79 1.45 2pbnA1 LYS 902 HG2 -0.78 -0.03 -0.06 -0.04 1.46 0.54 2pbnA1 LYS 902 HG3 -0.57 0.06 -0.20 -0.04 1.46 0.71 2pbnA1 LYS 902 HD2 -0.12 0.04 0.00 -0.04 1.69 1.57 2pbnA1 LYS 902 HD3 -0.12 -0.02 0.01 -0.04 1.68 1.50 2pbnA1 LYS 902 HE2 -0.12 -0.02 -0.02 -0.04 2.99 2.78 2pbnA1 LYS 902 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.88 2pbnA1 HIS 903 H -0.12 0.09 -0.16 -0.55 8.41 7.67 2pbnA1 HIS 903 HA 0.01 0.17 0.64 -0.75 4.63 4.69 2pbnA1 HIS 903 HB2 -0.02 0.03 0.04 -0.04 3.26 3.28 2pbnA1 HIS 903 HB3 -0.03 0.04 0.09 -0.04 3.20 3.26 2pbnA1 HIS 903 HD2 -0.15 -0.00 0.00 -0.04 6.97 6.78 2pbnA1 HIS 903 HE1 -0.35 0.02 -0.06 -0.04 7.75 7.32 2pbnA1 SER 904 H 0.03 0.39 -0.48 -0.55 8.46 7.85 2pbnA1 SER 904 HA 0.09 0.05 0.41 -0.75 4.49 4.28 2pbnA1 SER 904 HB2 0.05 -0.04 0.15 -0.04 3.95 4.07 2pbnA1 SER 904 HB3 0.04 0.11 0.13 -0.04 3.93 4.18 2pbnA1 ASP 905 H 0.06 0.12 -0.56 -0.55 8.40 7.47 2pbnA1 ASP 905 HA 0.02 0.23 0.42 -0.75 4.63 4.54 2pbnA1 ASP 905 HB2 -0.02 0.05 0.15 -0.04 2.71 2.84 2pbnA1 ASP 905 HB3 -0.00 -0.00 0.02 -0.04 2.70 2.68 2pbnA1 TYR 906 H 0.16 0.32 -0.32 -0.55 8.29 7.89 2pbnA1 TYR 906 HA -0.05 0.14 0.58 -0.75 4.56 4.48 2pbnA1 TYR 906 HB2 0.04 -0.09 -0.03 -0.04 3.06 2.94 2pbnA1 TYR 906 HB3 0.01 0.09 0.08 -0.04 2.98 3.12 2pbnA1 TYR 906 HD2 -0.02 -0.02 -0.16 -0.04 7.15 6.91 2pbnA1 TYR 906 HE2 -0.01 -0.03 -0.17 -0.04 6.85 6.60 2pbnA1 ILE 907 H -0.59 0.39 0.27 -0.55 8.25 7.77 2pbnA1 ILE 907 HA -0.47 0.10 0.49 -0.75 4.18 3.54 2pbnA1 ILE 907 HB -0.18 0.06 -0.14 -0.04 1.89 1.58 2pbnA1 ILE 907 HG12 -0.19 0.03 -0.24 -0.04 1.49 1.04 2pbnA1 ILE 907 HG13 -0.15 -0.04 0.05 -0.04 1.21 1.03 2pbnA1 ILE 907 HG23 -0.24 0.02 -0.13 -0.04 0.93 0.54 2pbnA1 ILE 907 HD13 -0.09 -0.01 -0.24 -0.04 0.88 0.49 2pbnA1 ASN 908 H -0.31 0.20 0.08 -0.55 8.53 7.96 2pbnA1 ASN 908 HA -0.26 0.06 0.65 -0.75 4.76 4.45 2pbnA1 ASN 908 HB2 0.03 0.09 0.12 -0.04 2.88 3.08 2pbnA1 ASN 908 HB3 -0.05 -0.06 0.27 -0.04 2.79 2.91 2pbnA1 ASN 908 HD21 0.08 0.35 0.01 -0.04 7.03 7.43 2pbnA1 ASN 908 HD22 0.12 -0.05 0.08 -0.04 7.74 7.85 2pbnA1 ALA 909 H -0.23 0.43 0.33 -0.55 8.40 8.38 2pbnA1 ALA 909 HA -0.14 0.25 0.85 -0.75 4.34 4.55 2pbnA1 ALA 909 HB3 -0.21 0.01 -0.21 -0.04 1.41 0.95 2pbnA1 ASN 910 H -0.14 0.65 0.35 -0.55 8.53 8.85 2pbnA1 ASN 910 HA -0.21 0.18 1.02 -0.75 4.76 4.99 2pbnA1 ASN 910 HB2 -0.09 -0.11 0.04 -0.04 2.88 2.67 2pbnA1 ASN 910 HB3 -0.08 0.24 0.01 -0.04 2.79 2.93 2pbnA1 ASN 910 HD21 -0.06 -0.23 -0.05 -0.04 7.03 6.65 2pbnA1 ASN 910 HD22 -0.10 0.00 -0.38 -0.04 7.74 7.23 2pbnA1 TYR 911 H -0.12 0.66 0.29 -0.55 8.29 8.56 2pbnA1 TYR 911 HA 0.01 0.25 0.86 -0.75 4.56 4.92 2pbnA1 TYR 911 HB2 -0.02 -0.01 0.18 -0.04 3.06 3.17 2pbnA1 TYR 911 HB3 0.01 -0.11 0.08 -0.04 2.98 2.91 2pbnA1 TYR 911 HD2 -0.03 0.09 -0.01 -0.04 7.15 7.16 2pbnA1 TYR 911 HE2 -0.04 0.04 -0.01 -0.04 6.85 6.81 2pbnA1 VAL 912 H 0.22 0.66 0.31 -0.55 8.24 8.88 2pbnA1 VAL 912 HA 0.09 0.15 0.90 -0.75 4.13 4.52 2pbnA1 VAL 912 HB 0.20 -0.05 -0.03 -0.04 2.12 2.20 2pbnA1 VAL 912 HG13 0.07 0.05 -0.04 -0.04 0.97 1.00 2pbnA1 VAL 912 HG23 0.01 0.03 -0.28 -0.04 0.95 0.67 2pbnA1 ASP 913 H 0.12 0.16 0.16 -0.55 8.40 8.29 2pbnA1 ASP 913 HA 0.17 -0.14 0.64 -0.75 4.63 4.55 2pbnA1 ASP 913 HB2 0.32 -0.00 0.09 -0.04 2.71 3.08 2pbnA1 ASP 913 HB3 0.29 0.17 0.09 -0.04 2.70 3.20 2pbnA1 GLY 914 H 0.14 0.70 0.29 -0.55 8.43 9.00 2pbnA1 GLY 914 HA2 0.54 0.17 0.76 -0.51 4.01 4.96 2pbnA1 GLY 914 HA3 0.12 0.08 0.35 -0.51 4.01 4.06 2pbnA1 TYR 915 H 0.11 0.15 0.09 -0.55 8.29 8.10 2pbnA1 TYR 915 HA -0.13 -0.00 0.51 -0.75 4.56 4.18 2pbnA1 TYR 915 HB2 -0.22 0.07 0.18 -0.04 3.06 3.05 2pbnA1 TYR 915 HB3 -0.10 0.03 0.17 -0.04 2.98 3.04 2pbnA1 TYR 915 HD2 -0.11 -0.01 -0.07 -0.04 7.15 6.92 2pbnA1 TYR 915 HE2 -0.07 0.01 -0.08 -0.04 6.85 6.67 2pbnA1 ASN 916 H -0.28 0.12 0.17 -0.55 8.53 7.99 2pbnA1 ASN 916 HA -0.27 -0.02 0.29 -0.75 4.76 4.00 2pbnA1 ASN 916 HB2 -1.48 -0.09 -0.44 -0.04 2.88 0.83 2pbnA1 ASN 916 HB3 -0.42 0.12 0.07 -0.04 2.79 2.52 2pbnA1 ASN 916 HD21 -0.20 0.00 -0.02 -0.04 7.03 6.77 2pbnA1 ASN 916 HD22 -0.69 -0.03 -0.06 -0.04 7.74 6.93 2pbnA1 LYS 917 H -0.05 0.24 -0.49 -0.55 8.42 7.57 2pbnA1 LYS 917 HA -0.07 0.07 0.44 -0.75 4.32 4.00 2pbnA1 LYS 917 HB2 -0.08 0.21 -0.07 -0.04 1.87 1.88 2pbnA1 LYS 917 HB3 -0.07 -0.15 -0.13 -0.04 1.79 1.40 2pbnA1 LYS 917 HG2 -0.08 0.04 -0.37 -0.04 1.46 1.01 2pbnA1 LYS 917 HG3 -0.07 0.01 -0.01 -0.04 1.46 1.35 2pbnA1 LYS 917 HD2 -0.08 -0.00 -0.03 -0.04 1.69 1.54 2pbnA1 LYS 917 HD3 -0.13 -0.06 -0.03 -0.04 1.68 1.42 2pbnA1 LYS 917 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.84 2pbnA1 LYS 917 HE3 -0.07 -0.04 -0.01 -0.04 2.99 2.83 2pbnA1 ALA 918 H -0.03 0.18 0.05 -0.55 8.40 8.04 2pbnA1 ALA 918 HA 0.05 -0.02 0.58 -0.75 4.34 4.20 2pbnA1 ALA 918 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2pbnA1 LYS 919 H 0.07 0.04 0.01 -0.55 8.42 7.99 2pbnA1 LYS 919 HA 0.10 0.00 0.18 -0.75 4.32 3.85 2pbnA1 LYS 919 HB2 -0.14 0.17 -0.19 -0.04 1.87 1.68 2pbnA1 LYS 919 HB3 -0.17 0.06 0.12 -0.04 1.79 1.75 2pbnA1 LYS 919 HG2 -0.10 0.01 -0.04 -0.04 1.46 1.28 2pbnA1 LYS 919 HG3 -0.10 -0.15 -0.23 -0.04 1.46 0.95 2pbnA1 LYS 919 HD2 -0.33 0.01 -0.07 -0.04 1.69 1.25 2pbnA1 LYS 919 HD3 -1.06 0.05 -0.01 -0.04 1.68 0.62 2pbnA1 LYS 919 HE2 -0.19 0.03 0.01 -0.04 2.99 2.79 2pbnA1 LYS 919 HE3 -0.14 -0.06 -0.03 -0.04 2.99 2.72 2pbnA1 ALA 920 H 0.01 -0.04 -0.15 -0.55 8.40 7.68 2pbnA1 ALA 920 HA -0.16 0.16 0.49 -0.75 4.34 4.06 2pbnA1 ALA 920 HB3 -0.36 -0.01 0.01 -0.04 1.41 1.02 2pbnA1 TYR 921 H 0.14 0.41 -0.03 -0.55 8.29 8.26 2pbnA1 TYR 921 HA 0.05 0.30 0.99 -0.75 4.56 5.15 2pbnA1 TYR 921 HB2 0.08 -0.09 -0.09 -0.04 3.06 2.92 2pbnA1 TYR 921 HB3 0.06 0.06 -0.05 -0.04 2.98 3.00 2pbnA1 TYR 921 HD2 0.13 0.13 -0.23 -0.04 7.15 7.13 2pbnA1 TYR 921 HE2 0.21 -0.01 -0.05 -0.04 6.85 6.95 2pbnA1 ILE 922 H 0.12 0.62 0.12 -0.55 8.25 8.56 2pbnA1 ILE 922 HA -0.01 0.27 0.73 -0.75 4.18 4.41 2pbnA1 ILE 922 HB -0.06 -0.04 -0.00 -0.04 1.89 1.74 2pbnA1 ILE 922 HG12 -0.27 -0.00 -0.11 -0.04 1.49 1.06 2pbnA1 ILE 922 HG13 0.07 0.00 -0.34 -0.04 1.21 0.90 2pbnA1 ILE 922 HG23 -0.18 -0.02 -0.30 -0.04 0.93 0.38 2pbnA1 ILE 922 HD13 -0.09 0.01 -0.14 -0.04 0.88 0.62 2pbnA1 ALA 923 H -0.02 0.72 0.20 -0.55 8.40 8.75 2pbnA1 ALA 923 HA -0.01 0.21 0.93 -0.75 4.34 4.72 2pbnA1 ALA 923 HB3 -0.03 -0.00 0.03 -0.04 1.41 1.37 2pbnA1 THR 924 H 0.01 0.56 0.39 -0.55 8.28 8.69 2pbnA1 THR 924 HA -0.05 0.19 0.92 -0.75 4.39 4.69 2pbnA1 THR 924 HB -0.10 -0.07 -0.30 -0.04 4.32 3.81 2pbnA1 THR 924 HG23 0.01 0.04 -0.22 -0.04 1.22 1.00 2pbnA1 GLN 925 H -0.04 0.36 0.18 -0.55 8.47 8.43 2pbnA1 GLN 925 HA 0.05 -0.18 0.03 -0.75 4.36 3.51 2pbnA1 GLN 925 HB2 0.05 0.10 0.16 -0.04 2.15 2.41 2pbnA1 GLN 925 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 2pbnA1 GLN 925 HG2 -0.05 0.07 0.11 -0.04 2.40 2.49 2pbnA1 GLN 925 HG3 -0.06 0.07 -0.46 -0.04 2.39 1.89 2pbnA1 GLN 925 HE21 -0.03 0.27 0.10 -0.04 6.97 7.27 2pbnA1 GLN 925 HE22 -0.05 -0.11 0.00 -0.04 7.69 7.49 2pbnA1 GLY 926 H 0.07 0.45 0.20 -0.55 8.43 8.60 2pbnA1 GLY 926 HA2 -0.43 0.03 0.55 -0.51 4.01 3.65 2pbnA1 GLY 926 HA3 0.03 0.05 0.48 -0.51 4.01 4.06 2pbnA1 PRO 927 HA -0.13 0.06 0.32 -0.51 4.44 4.18 2pbnA1 PRO 927 HB2 -0.02 -0.00 -0.17 -0.04 2.28 2.06 2pbnA1 PRO 927 HB3 -0.44 0.07 0.00 -0.04 2.02 1.61 2pbnA1 PRO 927 HG2 -0.57 -0.01 0.01 -0.04 2.03 1.42 2pbnA1 PRO 927 HG3 -2.53 0.05 0.00 -0.04 2.03 -0.48 2pbnA1 PRO 927 HD2 -0.68 0.03 0.19 -0.04 3.68 3.18 2pbnA1 PRO 927 HD3 -1.12 0.26 0.20 -0.04 3.65 2.94 2pbnA1 LEU 928 H -0.05 0.14 0.11 -0.55 8.37 8.03 2pbnA1 LEU 928 HA -0.07 0.14 0.68 -0.75 4.35 4.35 2pbnA1 LEU 928 HB2 -0.07 -0.03 0.01 -0.04 1.64 1.52 2pbnA1 LEU 928 HB3 -0.10 -0.10 0.03 -0.04 1.64 1.44 2pbnA1 LEU 928 HG -0.07 0.08 -0.10 -0.04 1.64 1.50 2pbnA1 LEU 928 HD13 -0.05 0.06 -0.28 -0.04 0.93 0.62 2pbnA1 LEU 928 HD23 -0.09 0.00 -0.04 -0.04 0.89 0.72 2pbnA1 LYS 929 H -0.28 0.19 0.11 -0.55 8.42 7.88 2pbnA1 LYS 929 HA -1.92 0.10 0.36 -0.75 4.32 2.11 2pbnA1 LYS 929 HB2 -0.24 -0.01 0.14 -0.04 1.87 1.72 2pbnA1 LYS 929 HB3 -0.31 0.05 0.04 -0.04 1.79 1.53 2pbnA1 LYS 929 HG2 -0.32 0.06 0.03 -0.04 1.46 1.18 2pbnA1 LYS 929 HG3 -0.20 -0.04 0.08 -0.04 1.46 1.26 2pbnA1 LYS 929 HD2 -0.09 0.02 0.02 -0.04 1.69 1.60 2pbnA1 LYS 929 HD3 -0.04 0.02 0.02 -0.04 1.68 1.64 2pbnA1 LYS 929 HE2 -0.07 -0.02 0.04 -0.04 2.99 2.90 2pbnA1 LYS 929 HE3 -0.08 0.01 0.03 -0.04 2.99 2.90 2pbnA1 SER 930 H -0.16 0.10 -0.20 -0.55 8.46 7.66 2pbnA1 SER 930 HA -0.04 0.08 0.35 -0.75 4.49 4.12 2pbnA1 SER 930 HB2 0.18 0.04 0.05 -0.04 3.95 4.18 2pbnA1 SER 930 HB3 0.02 -0.03 0.06 -0.04 3.93 3.94 2pbnA1 THR 931 H -0.11 0.43 -0.52 -0.55 8.28 7.54 2pbnA1 THR 931 HA 0.07 0.22 0.98 -0.75 4.39 4.91 2pbnA1 THR 931 HB 0.02 0.01 0.18 -0.04 4.32 4.49 2pbnA1 THR 931 HG23 -0.02 0.06 -0.06 -0.04 1.22 1.16 2pbnA1 PHE 932 H 0.06 0.43 -0.03 -0.55 8.34 8.25 2pbnA1 PHE 932 HA 0.00 0.06 0.29 -0.75 4.62 4.21 2pbnA1 PHE 932 HB2 0.27 0.01 0.12 -0.04 3.15 3.51 2pbnA1 PHE 932 HB3 0.34 0.03 -0.06 -0.04 3.06 3.32 2pbnA1 PHE 932 HD2 0.15 -0.03 -0.12 -0.04 7.28 7.24 2pbnA1 PHE 932 HE2 0.05 0.06 -0.34 -0.04 7.38 7.11 2pbnA1 PHE 932 HZ 0.00 -0.15 -0.54 -0.04 7.32 6.59 2pbnA1 GLU 933 H 0.31 0.16 -0.19 -0.55 8.60 8.34 2pbnA1 GLU 933 HA 0.37 0.08 0.33 -0.75 4.29 4.32 2pbnA1 GLU 933 HB2 0.16 0.06 0.00 -0.04 2.09 2.27 2pbnA1 GLU 933 HB3 0.17 0.01 -0.07 -0.04 1.99 2.06 2pbnA1 GLU 933 HG2 0.27 -0.10 -0.08 -0.04 2.34 2.39 2pbnA1 GLU 933 HG3 0.21 0.05 0.02 -0.04 2.34 2.57 2pbnA1 ASP 934 H 0.15 0.10 -0.29 -0.55 8.40 7.82 2pbnA1 ASP 934 HA 0.08 0.05 0.34 -0.75 4.63 4.35 2pbnA1 ASP 934 HB2 0.06 0.08 0.15 -0.04 2.71 2.96 2pbnA1 ASP 934 HB3 0.00 0.04 -0.02 -0.04 2.70 2.68 2pbnA1 PHE 935 H 0.19 0.54 -0.20 -0.55 8.34 8.32 2pbnA1 PHE 935 HA -0.22 0.04 0.35 -0.75 4.62 4.03 2pbnA1 PHE 935 HB2 -0.24 -0.01 0.05 -0.04 3.15 2.90 2pbnA1 PHE 935 HB3 -0.31 0.08 0.16 -0.04 3.06 2.95 2pbnA1 PHE 935 HD2 -1.11 0.03 -0.11 -0.04 7.28 6.05 2pbnA1 PHE 935 HE2 -1.12 0.02 -0.13 -0.04 7.38 6.10 2pbnA1 PHE 935 HZ -0.76 -0.03 -0.13 -0.04 7.32 6.36 2pbnA1 TRP 936 H 0.28 0.58 -0.05 -0.55 7.97 8.23 2pbnA1 TRP 936 HA -0.08 0.03 0.39 -0.75 4.62 4.20 2pbnA1 TRP 936 HB2 0.10 0.09 0.17 -0.04 3.23 3.55 2pbnA1 TRP 936 HB3 0.09 -0.05 0.02 -0.04 3.23 3.25 2pbnA1 TRP 936 HD1 -0.43 0.02 -0.01 -0.04 7.22 6.76 2pbnA1 TRP 936 HE1 -0.85 0.48 0.11 -0.04 10.20 9.90 2pbnA1 TRP 936 HE3 0.05 -0.02 -0.04 -0.04 7.59 7.53 2pbnA1 TRP 936 HZ2 -0.05 0.01 -0.09 -0.04 7.44 7.26 2pbnA1 TRP 936 HZ3 0.03 0.03 -0.14 -0.04 7.13 7.01 2pbnA1 TRP 936 HH2 -0.29 -0.03 -0.14 -0.04 7.19 6.69 2pbnA1 ARG 937 H 0.20 0.53 -0.23 -0.55 8.46 8.41 2pbnA1 ARG 937 HA 0.21 -0.03 0.40 -0.75 4.34 4.17 2pbnA1 ARG 937 HB2 0.12 -0.01 0.09 -0.04 1.90 2.06 2pbnA1 ARG 937 HB3 0.08 0.10 0.11 -0.04 1.80 2.05 2pbnA1 ARG 937 HG2 0.08 0.02 -0.10 -0.04 1.67 1.63 2pbnA1 ARG 937 HG3 0.12 -0.07 0.06 -0.04 1.67 1.74 2pbnA1 ARG 937 HD2 0.06 0.00 -0.03 -0.04 3.22 3.21 2pbnA1 ARG 937 HD3 0.06 -0.09 -0.01 -0.04 3.22 3.13 2pbnA1 MET 938 H -0.04 0.68 -0.17 -0.55 8.47 8.40 2pbnA1 MET 938 HA -0.03 0.00 0.38 -0.75 4.52 4.11 2pbnA1 MET 938 HB2 -0.14 0.02 0.00 -0.04 2.15 1.98 2pbnA1 MET 938 HB3 -0.30 0.14 0.09 -0.04 2.03 1.92 2pbnA1 MET 938 HG2 -0.22 0.00 -0.38 -0.04 2.63 1.99 2pbnA1 MET 938 HG3 -0.15 -0.01 -0.12 -0.04 2.56 2.23 2pbnA1 MET 938 HE3 -0.38 -0.00 -0.14 -0.04 2.10 1.54 2pbnA1 ILE 939 H -0.24 0.49 -0.20 -0.55 8.25 7.76 2pbnA1 ILE 939 HA -0.16 -0.01 0.40 -0.75 4.18 3.65 2pbnA1 ILE 939 HB 0.02 0.07 0.13 -0.04 1.89 2.07 2pbnA1 ILE 939 HG12 -0.43 -0.03 -0.06 -0.04 1.49 0.93 2pbnA1 ILE 939 HG13 -0.84 0.07 -0.02 -0.04 1.21 0.38 2pbnA1 ILE 939 HG23 0.13 -0.01 -0.17 -0.04 0.93 0.85 2pbnA1 ILE 939 HD13 -1.19 -0.03 -0.15 -0.04 0.88 -0.54 2pbnA1 TRP 940 H 0.31 0.55 -0.21 -0.55 7.97 8.06 2pbnA1 TRP 940 HA 0.06 0.03 0.29 -0.75 4.62 4.24 2pbnA1 TRP 940 HB2 0.10 -0.02 0.04 -0.04 3.23 3.31 2pbnA1 TRP 940 HB3 0.06 0.06 0.17 -0.04 3.23 3.47 2pbnA1 TRP 940 HD1 0.03 0.02 -0.21 -0.04 7.22 7.01 2pbnA1 TRP 940 HE1 0.03 -0.02 -0.07 -0.04 10.20 10.09 2pbnA1 TRP 940 HE3 0.08 -0.01 -0.15 -0.04 7.59 7.47 2pbnA1 TRP 940 HZ2 0.03 0.02 -0.05 -0.04 7.44 7.39 2pbnA1 TRP 940 HZ3 0.05 0.06 -0.24 -0.04 7.13 6.95 2pbnA1 TRP 940 HH2 0.03 0.05 -0.35 -0.04 7.19 6.88 2pbnA1 GLU 941 H 0.21 0.75 0.04 -0.55 8.60 9.05 2pbnA1 GLU 941 HA 0.10 -0.01 0.24 -0.75 4.29 3.87 2pbnA1 GLU 941 HB2 0.06 0.06 0.10 -0.04 2.09 2.28 2pbnA1 GLU 941 HB3 0.07 -0.04 0.05 -0.04 1.99 2.02 2pbnA1 GLU 941 HG2 0.20 -0.05 0.04 -0.04 2.34 2.49 2pbnA1 GLU 941 HG3 0.23 0.11 0.10 -0.04 2.34 2.75 2pbnA1 GLN 942 H -0.03 0.59 -0.28 -0.55 8.47 8.20 2pbnA1 GLN 942 HA -0.01 0.08 0.66 -0.75 4.36 4.34 2pbnA1 GLN 942 HB2 -0.06 0.05 0.01 -0.04 2.15 2.11 2pbnA1 GLN 942 HB3 0.02 -0.05 0.08 -0.04 2.02 2.03 2pbnA1 GLN 942 HG2 -0.03 0.06 -0.02 -0.04 2.40 2.37 2pbnA1 GLN 942 HG3 -0.06 -0.10 -0.08 -0.04 2.39 2.11 2pbnA1 GLN 942 HE21 0.10 -0.03 -0.04 -0.04 6.97 6.96 2pbnA1 GLN 942 HE22 0.03 -0.01 -0.12 -0.04 7.69 7.54 2pbnA1 ASN 943 H -0.17 0.40 -0.34 -0.55 8.53 7.88 2pbnA1 ASN 943 HA -0.27 0.08 0.32 -0.75 4.76 4.14 2pbnA1 ASN 943 HB2 -0.16 0.00 -0.16 -0.04 2.88 2.53 2pbnA1 ASN 943 HB3 -0.10 0.06 0.19 -0.04 2.79 2.89 2pbnA1 ASN 943 HD21 -0.09 0.03 0.12 -0.04 7.03 7.05 2pbnA1 ASN 943 HD22 -0.08 -0.01 0.04 -0.04 7.74 7.65 2pbnA1 THR 944 H -0.09 0.35 -0.09 -0.55 8.28 7.91 2pbnA1 THR 944 HA -0.04 0.13 0.50 -0.75 4.39 4.22 2pbnA1 THR 944 HB -0.09 -0.06 0.12 -0.04 4.32 4.25 2pbnA1 THR 944 HG23 -0.05 -0.05 -0.08 -0.04 1.22 0.99 2pbnA1 GLY 945 H -0.01 0.17 0.20 -0.55 8.43 8.25 2pbnA1 GLY 945 HA2 0.05 0.27 0.99 -0.51 4.01 4.82 2pbnA1 GLY 945 HA3 0.03 0.04 0.37 -0.51 4.01 3.93 2pbnA1 ILE 946 H 0.03 0.18 0.17 -0.55 8.25 8.09 2pbnA1 ILE 946 HA 0.14 0.31 1.06 -0.75 4.18 4.93 2pbnA1 ILE 946 HB 0.04 -0.07 0.11 -0.04 1.89 1.92 2pbnA1 ILE 946 HG12 0.05 -0.08 -0.23 -0.04 1.49 1.18 2pbnA1 ILE 946 HG13 0.03 0.03 -0.23 -0.04 1.21 1.00 2pbnA1 ILE 946 HG23 0.10 0.01 -0.16 -0.04 0.93 0.83 2pbnA1 ILE 946 HD13 0.17 0.08 -0.02 -0.04 0.88 1.07 2pbnA1 ILE 947 H 0.16 0.68 0.36 -0.55 8.25 8.90 2pbnA1 ILE 947 HA 0.05 0.26 0.95 -0.75 4.18 4.69 2pbnA1 ILE 947 HB 0.17 -0.10 0.07 -0.04 1.89 1.99 2pbnA1 ILE 947 HG12 -0.06 0.05 -0.12 -0.04 1.49 1.32 2pbnA1 ILE 947 HG13 0.06 -0.02 -0.38 -0.04 1.21 0.83 2pbnA1 ILE 947 HG23 0.24 -0.02 -0.27 -0.04 0.93 0.84 2pbnA1 ILE 947 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.69 2pbnA1 VAL 948 H -0.00 0.93 0.37 -0.55 8.24 8.99 2pbnA1 VAL 948 HA 0.09 0.22 1.07 -0.75 4.13 4.75 2pbnA1 VAL 948 HB -0.32 -0.02 0.21 -0.04 2.12 1.94 2pbnA1 VAL 948 HG13 -0.48 -0.03 -0.14 -0.04 0.97 0.27 2pbnA1 VAL 948 HG23 -0.26 0.01 -0.14 -0.04 0.95 0.52 2pbnA1 MET 949 H 0.14 0.79 0.34 -0.55 8.47 9.20 2pbnA1 MET 949 HA -0.65 0.30 1.02 -0.75 4.52 4.43 2pbnA1 MET 949 HB2 -0.13 0.03 -0.12 -0.04 2.15 1.88 2pbnA1 MET 949 HB3 -0.16 -0.02 0.09 -0.04 2.03 1.90 2pbnA1 MET 949 HG2 -0.24 -0.04 -0.18 -0.04 2.63 2.13 2pbnA1 MET 949 HG3 -0.40 0.01 -0.08 -0.04 2.56 2.05 2pbnA1 MET 949 HE3 0.18 0.05 -0.21 -0.04 2.10 2.08 2pbnA1 ILE 950 H -0.27 0.50 0.26 -0.55 8.25 8.19 2pbnA1 ILE 950 HA 0.04 0.17 0.91 -0.75 4.18 4.54 2pbnA1 ILE 950 HB -0.27 -0.17 0.10 -0.04 1.89 1.50 2pbnA1 ILE 950 HG12 0.05 0.07 -0.37 -0.04 1.49 1.20 2pbnA1 ILE 950 HG13 -0.15 0.18 -0.24 -0.04 1.21 0.96 2pbnA1 ILE 950 HG23 -0.29 -0.01 0.01 -0.04 0.93 0.60 2pbnA1 ILE 950 HD13 -0.06 -0.02 -0.21 -0.04 0.88 0.55 2pbnA1 THR 951 H 0.10 0.44 -0.10 -0.55 8.28 8.17 2pbnA1 THR 951 HA 0.05 0.04 0.45 -0.75 4.39 4.18 2pbnA1 THR 951 HB -0.02 -0.16 -0.16 -0.04 4.32 3.93 2pbnA1 THR 951 HG23 0.11 0.02 -0.41 -0.04 1.22 0.90 2pbnA1 ASN 952 H 0.14 0.10 0.03 -0.55 8.53 8.25 2pbnA1 ASN 952 HA 0.30 0.20 0.72 -0.75 4.76 5.22 2pbnA1 ASN 952 HB2 0.12 -0.00 0.02 -0.04 2.88 2.98 2pbnA1 ASN 952 HB3 0.13 -0.04 0.09 -0.04 2.79 2.93 2pbnA1 ASN 952 HD21 0.03 0.45 0.08 -0.04 7.03 7.55 2pbnA1 ASN 952 HD22 0.10 -0.05 -0.04 -0.04 7.74 7.71 2pbnA1 LEU 953 H 0.19 0.14 0.06 -0.55 8.37 8.22 2pbnA1 LEU 953 HA 0.14 0.12 0.43 -0.75 4.35 4.29 2pbnA1 LEU 953 HB2 0.09 -0.06 0.13 -0.04 1.64 1.76 2pbnA1 LEU 953 HB3 0.06 0.08 0.06 -0.04 1.64 1.80 2pbnA1 LEU 953 HG 0.24 -0.02 -0.02 -0.04 1.64 1.81 2pbnA1 LEU 953 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.83 2pbnA1 LEU 953 HD23 0.10 -0.01 -0.34 -0.04 0.89 0.60 2pbnA1 VAL 954 H 0.09 0.17 -0.02 -0.55 8.24 7.92 2pbnA1 VAL 954 HA 0.06 0.29 0.88 -0.75 4.13 4.60 2pbnA1 VAL 954 HB 0.05 -0.03 0.02 -0.04 2.12 2.12 2pbnA1 VAL 954 HG13 0.04 -0.02 -0.39 -0.04 0.97 0.55 2pbnA1 VAL 954 HG23 0.04 -0.00 -0.19 -0.04 0.95 0.75 2pbnA1 GLU 955 H 0.06 0.76 0.13 -0.55 8.60 9.00 2pbnA1 GLU 955 HA 0.06 0.11 0.85 -0.75 4.29 4.56 2pbnA1 GLU 955 HB2 0.07 0.05 0.09 -0.04 2.09 2.26 2pbnA1 GLU 955 HB3 0.07 0.02 0.00 -0.04 1.99 2.05 2pbnA1 GLU 955 HG2 0.09 0.05 -0.13 -0.04 2.34 2.31 2pbnA1 GLU 955 HG3 0.09 0.02 -0.44 -0.04 2.34 1.97 2pbnA1 LYS 956 H 0.04 0.18 0.10 -0.55 8.42 8.19 2pbnA1 LYS 956 HA 0.03 0.04 0.33 -0.75 4.32 3.97 2pbnA1 LYS 956 HB2 0.04 -0.05 -0.01 -0.04 1.87 1.81 2pbnA1 LYS 956 HB3 0.04 0.15 0.05 -0.04 1.79 1.98 2pbnA1 LYS 956 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 2pbnA1 LYS 956 HG3 0.02 0.03 0.12 -0.04 1.46 1.60 2pbnA1 LYS 956 HD2 0.02 -0.00 0.03 -0.04 1.69 1.70 2pbnA1 LYS 956 HD3 0.02 -0.02 0.04 -0.04 1.68 1.68 2pbnA1 LYS 956 HE2 0.02 -0.00 0.00 -0.04 2.99 2.96 2pbnA1 LYS 956 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 2pbnA1 GLY 957 H 0.03 0.04 -0.32 -0.55 8.43 7.64 2pbnA1 GLY 957 HA2 0.02 -0.01 0.19 -0.51 4.01 3.70 2pbnA1 GLY 957 HA3 0.02 0.10 0.24 -0.51 4.01 3.87 2pbnA1 ARG 958 H 0.04 0.46 -0.54 -0.55 8.46 7.87 2pbnA1 ARG 958 HA 0.03 0.14 0.87 -0.75 4.34 4.63 2pbnA1 ARG 958 HB2 0.05 0.11 0.13 -0.04 1.90 2.15 2pbnA1 ARG 958 HB3 0.07 0.06 -0.06 -0.04 1.80 1.82 2pbnA1 ARG 958 HG2 0.04 -0.00 0.01 -0.04 1.67 1.68 2pbnA1 ARG 958 HG3 0.04 0.09 -0.04 -0.04 1.67 1.72 2pbnA1 ARG 958 HD2 0.04 0.00 0.02 -0.04 3.22 3.24 2pbnA1 ARG 958 HD3 0.07 -0.01 0.01 -0.04 3.22 3.25 2pbnA1 ARG 959 H 0.03 0.17 0.12 -0.55 8.46 8.22 2pbnA1 ARG 959 HA 0.04 0.07 0.64 -0.75 4.34 4.33 2pbnA1 ARG 959 HB2 0.01 -0.02 0.11 -0.04 1.90 1.96 2pbnA1 ARG 959 HB3 0.00 0.00 0.15 -0.04 1.80 1.92 2pbnA1 ARG 959 HG2 -0.01 -0.02 -0.11 -0.04 1.67 1.49 2pbnA1 ARG 959 HG3 0.02 0.05 -0.13 -0.04 1.67 1.57 2pbnA1 ARG 959 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.15 2pbnA1 ARG 959 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 2pbnA1 LYS 960 H 0.07 0.83 0.48 -0.55 8.42 9.24 2pbnA1 LYS 960 HA 0.10 0.11 0.91 -0.75 4.32 4.69 2pbnA1 LYS 960 HB2 0.10 0.30 0.01 -0.04 1.87 2.24 2pbnA1 LYS 960 HB3 0.10 -0.18 0.04 -0.04 1.79 1.71 2pbnA1 LYS 960 HG2 0.08 0.15 -0.18 -0.04 1.46 1.46 2pbnA1 LYS 960 HG3 0.07 -0.07 -0.06 -0.04 1.46 1.37 2pbnA1 LYS 960 HD2 0.11 -0.16 0.05 -0.04 1.69 1.65 2pbnA1 LYS 960 HD3 0.13 0.12 -0.16 -0.04 1.68 1.73 2pbnA1 LYS 960 HE2 0.06 0.09 -0.01 -0.04 2.99 3.09 2pbnA1 LYS 960 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 2pbnA1 CYS 961 H 0.08 0.44 0.31 -0.55 8.50 8.77 2pbnA1 CYS 961 HA 0.07 0.16 0.52 -0.75 4.58 4.58 2pbnA1 CYS 961 HB2 0.17 0.09 -0.32 -0.04 2.97 2.87 2pbnA1 CYS 961 HB3 0.18 -0.10 -0.19 -0.04 2.97 2.82 2pbnA1 ASP 962 H 0.12 0.54 0.11 -0.55 8.40 8.62 2pbnA1 ASP 962 HA 0.08 0.09 0.81 -0.75 4.63 4.86 2pbnA1 ASP 962 HB2 0.26 0.18 -0.02 -0.04 2.71 3.09 2pbnA1 ASP 962 HB3 0.25 -0.01 -0.02 -0.04 2.70 2.88 2pbnA1 GLN 963 H -0.00 0.12 0.08 -0.55 8.47 8.12 2pbnA1 GLN 963 HA -0.62 0.08 0.45 -0.75 4.36 3.52 2pbnA1 GLN 963 HB2 -0.49 -0.02 0.06 -0.04 2.15 1.66 2pbnA1 GLN 963 HB3 -0.35 -0.01 0.18 -0.04 2.02 1.80 2pbnA1 GLN 963 HG2 -1.09 0.12 -0.18 -0.04 2.40 1.21 2pbnA1 GLN 963 HG3 -2.83 -0.03 -0.05 -0.04 2.39 -0.56 2pbnA1 GLN 963 HE21 -0.40 -0.09 -0.07 -0.04 6.97 6.37 2pbnA1 GLN 963 HE22 -1.06 0.50 -0.16 -0.04 7.69 6.93 2pbnA1 TYR 964 H -0.60 0.21 0.14 -0.55 8.29 7.49 2pbnA1 TYR 964 HA -1.64 0.11 0.40 -0.75 4.56 2.68 2pbnA1 TYR 964 HB2 -0.84 -0.01 0.07 -0.04 3.06 2.24 2pbnA1 TYR 964 HB3 -0.88 0.02 -0.09 -0.04 2.98 1.99 2pbnA1 TYR 964 HD2 -0.14 0.11 -0.10 -0.04 7.15 6.98 2pbnA1 TYR 964 HE2 -0.00 -0.00 -0.12 -0.04 6.85 6.68 2pbnA1 TRP 965 H -0.72 0.10 -0.36 -0.55 7.97 6.43 2pbnA1 TRP 965 HA -0.01 0.23 0.69 -0.75 4.62 4.78 2pbnA1 TRP 965 HB2 -0.30 0.09 -0.05 -0.04 3.23 2.92 2pbnA1 TRP 965 HB3 -0.23 -0.01 -0.23 -0.04 3.23 2.71 2pbnA1 TRP 965 HD1 0.34 0.31 -0.36 -0.04 7.22 7.48 2pbnA1 TRP 965 HE1 0.10 0.00 -0.16 -0.04 10.20 10.11 2pbnA1 TRP 965 HE3 -1.86 -0.02 -0.15 -0.04 7.59 5.51 2pbnA1 TRP 965 HZ2 0.07 -0.00 -0.09 -0.04 7.44 7.38 2pbnA1 TRP 965 HZ3 -0.58 0.06 -0.10 -0.04 7.13 6.47 2pbnA1 TRP 965 HH2 -0.12 -0.01 -0.11 -0.04 7.19 6.91 2pbnA1 PRO 966 HA 0.02 0.00 0.43 -0.51 4.44 4.39 2pbnA1 PRO 966 HB2 0.14 0.14 -0.38 -0.04 2.28 2.14 2pbnA1 PRO 966 HB3 0.08 -0.02 -0.21 -0.04 2.02 1.83 2pbnA1 PRO 966 HG2 0.47 -0.02 -0.06 -0.04 2.03 2.38 2pbnA1 PRO 966 HG3 0.19 0.22 -0.07 -0.04 2.03 2.33 2pbnA1 PRO 966 HD2 0.17 0.07 0.06 -0.04 3.68 3.94 2pbnA1 PRO 966 HD3 0.17 0.15 0.04 -0.04 3.65 3.97 2pbnA1 THR 967 H -0.05 0.13 0.14 -0.55 8.28 7.95 2pbnA1 THR 967 HA 0.11 0.05 0.45 -0.75 4.39 4.26 2pbnA1 THR 967 HB 0.00 -0.02 0.07 -0.04 4.32 4.32 2pbnA1 THR 967 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.15 2pbnA1 GLU 968 H 0.06 0.22 -0.08 -0.55 8.60 8.25 2pbnA1 GLU 968 HA 0.09 0.16 0.36 -0.75 4.29 4.15 2pbnA1 GLU 968 HB2 0.03 -0.04 0.06 -0.04 2.09 2.10 2pbnA1 GLU 968 HB3 0.05 0.13 0.04 -0.04 1.99 2.16 2pbnA1 GLU 968 HG2 0.03 -0.12 -0.17 -0.04 2.34 2.03 2pbnA1 GLU 968 HG3 0.02 0.01 -0.12 -0.04 2.34 2.20 2pbnA1 ASN 969 H 0.05 0.14 0.12 -0.55 8.53 8.29 2pbnA1 ASN 969 HA 0.03 0.06 0.37 -0.75 4.76 4.47 2pbnA1 ASN 969 HB2 0.01 0.20 0.05 -0.04 2.88 3.10 2pbnA1 ASN 969 HB3 0.01 -0.07 0.26 -0.04 2.79 2.95 2pbnA1 ASN 969 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.95 2pbnA1 ASN 969 HD22 0.01 0.04 -0.09 -0.04 7.74 7.66 2pbnA1 SER 970 H 0.00 0.12 0.27 -0.55 8.46 8.30 2pbnA1 SER 970 HA 0.03 0.39 1.10 -0.75 4.49 5.26 2pbnA1 SER 970 HB2 -0.02 -0.07 0.04 -0.04 3.95 3.85 2pbnA1 SER 970 HB3 -0.04 0.02 -0.08 -0.04 3.93 3.79 2pbnA1 GLU 971 H -0.07 0.62 0.38 -0.55 8.60 8.98 2pbnA1 GLU 971 HA -0.19 0.10 0.57 -0.75 4.29 4.02 2pbnA1 GLU 971 HB2 -0.11 0.01 -0.04 -0.04 2.09 1.91 2pbnA1 GLU 971 HB3 -0.21 0.01 -0.02 -0.04 1.99 1.73 2pbnA1 GLU 971 HG2 -0.38 -0.01 -0.11 -0.04 2.34 1.80 2pbnA1 GLU 971 HG3 -0.90 0.11 -0.14 -0.04 2.34 1.37 2pbnA1 GLU 972 H -0.32 0.16 0.14 -0.55 8.60 8.03 2pbnA1 GLU 972 HA -0.24 0.25 0.97 -0.75 4.29 4.51 2pbnA1 GLU 972 HB2 -0.14 -0.04 -0.01 -0.04 2.09 1.86 2pbnA1 GLU 972 HB3 -0.15 -0.05 0.10 -0.04 1.99 1.85 2pbnA1 GLU 972 HG2 -0.08 0.09 -0.24 -0.04 2.34 2.07 2pbnA1 GLU 972 HG3 -0.10 0.00 -0.21 -0.04 2.34 2.00 2pbnA1 TYR 973 H -0.05 0.89 0.16 -0.55 8.29 8.73 2pbnA1 TYR 973 HA 0.09 0.08 0.78 -0.75 4.56 4.76 2pbnA1 TYR 973 HB2 0.03 0.03 0.14 -0.04 3.06 3.22 2pbnA1 TYR 973 HB3 0.31 -0.08 -0.15 -0.04 2.98 3.03 2pbnA1 TYR 973 HD2 -0.14 -0.01 -0.10 -0.04 7.15 6.86 2pbnA1 TYR 973 HE2 -0.18 -0.02 -0.11 -0.04 6.85 6.49 2pbnA1 GLY 974 H 0.08 0.16 -0.00 -0.55 8.43 8.12 2pbnA1 GLY 974 HA2 0.04 0.05 0.32 -0.51 4.01 3.91 2pbnA1 GLY 974 HA3 0.08 0.04 0.53 -0.51 4.01 4.16 2pbnA1 ASN 975 H 0.01 0.17 0.18 -0.55 8.53 8.34 2pbnA1 ASN 975 HA -0.06 0.20 0.79 -0.75 4.76 4.93 2pbnA1 ASN 975 HB2 -0.10 0.07 0.09 -0.04 2.88 2.90 2pbnA1 ASN 975 HB3 -0.13 -0.15 0.19 -0.04 2.79 2.66 2pbnA1 ASN 975 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.96 2pbnA1 ASN 975 HD22 -0.04 0.04 0.00 -0.04 7.74 7.70 2pbnA1 ILE 976 H 0.00 0.46 -0.33 -0.55 8.25 7.83 2pbnA1 ILE 976 HA -0.16 0.33 1.01 -0.75 4.18 4.61 2pbnA1 ILE 976 HB 0.08 0.01 0.10 -0.04 1.89 2.05 2pbnA1 ILE 976 HG12 0.04 -0.11 -0.12 -0.04 1.49 1.25 2pbnA1 ILE 976 HG13 0.22 0.06 -0.28 -0.04 1.21 1.16 2pbnA1 ILE 976 HG23 0.01 0.00 -0.22 -0.04 0.93 0.69 2pbnA1 ILE 976 HD13 -0.30 0.03 -0.20 -0.04 0.88 0.37 2pbnA1 ILE 977 H -0.12 0.80 0.36 -0.55 8.25 8.74 2pbnA1 ILE 977 HA -0.14 0.18 1.07 -0.75 4.18 4.54 2pbnA1 ILE 977 HB -0.07 0.00 0.15 -0.04 1.89 1.93 2pbnA1 ILE 977 HG12 -0.10 -0.03 -0.14 -0.04 1.49 1.19 2pbnA1 ILE 977 HG13 -0.09 0.02 -0.20 -0.04 1.21 0.90 2pbnA1 ILE 977 HG23 -0.07 -0.01 -0.21 -0.04 0.93 0.60 2pbnA1 ILE 977 HD13 -0.06 -0.00 -0.07 -0.04 0.88 0.70 2pbnA1 VAL 978 H -0.16 0.70 0.36 -0.55 8.24 8.59 2pbnA1 VAL 978 HA -0.14 0.25 1.02 -0.75 4.13 4.50 2pbnA1 VAL 978 HB -0.20 -0.04 0.16 -0.04 2.12 2.01 2pbnA1 VAL 978 HG13 -0.43 -0.00 -0.17 -0.04 0.97 0.33 2pbnA1 VAL 978 HG23 -1.40 0.02 -0.17 -0.04 0.95 -0.64 2pbnA1 THR 979 H 0.08 0.79 0.39 -0.55 8.28 8.99 2pbnA1 THR 979 HA 0.10 0.22 1.02 -0.75 4.39 4.98 2pbnA1 THR 979 HB 0.08 -0.01 0.15 -0.04 4.32 4.49 2pbnA1 THR 979 HG23 0.05 0.00 -0.24 -0.04 1.22 0.99 2pbnA1 LEU 980 H 0.18 0.60 0.20 -0.55 8.37 8.80 2pbnA1 LEU 980 HA 0.07 0.08 0.66 -0.75 4.35 4.41 2pbnA1 LEU 980 HB2 0.31 0.12 -0.02 -0.04 1.64 2.01 2pbnA1 LEU 980 HB3 0.12 -0.09 0.07 -0.04 1.64 1.70 2pbnA1 LEU 980 HG -0.02 -0.05 -0.37 -0.04 1.64 1.15 2pbnA1 LEU 980 HD13 -0.31 0.04 -0.02 -0.04 0.93 0.60 2pbnA1 LEU 980 HD23 0.10 -0.01 -0.12 -0.04 0.89 0.82 2pbnA1 LYS 981 H -0.13 0.71 0.49 -0.55 8.42 8.94 2pbnA1 LYS 981 HA -0.00 0.16 0.95 -0.75 4.32 4.67 2pbnA1 LYS 981 HB2 -0.04 0.02 -0.05 -0.04 1.87 1.76 2pbnA1 LYS 981 HB3 -0.01 -0.05 -0.03 -0.04 1.79 1.66 2pbnA1 LYS 981 HG2 0.05 0.04 -0.12 -0.04 1.46 1.39 2pbnA1 LYS 981 HG3 0.04 -0.00 -0.16 -0.04 1.46 1.29 2pbnA1 LYS 981 HD2 0.03 0.08 -0.16 -0.04 1.69 1.60 2pbnA1 LYS 981 HD3 0.05 -0.02 -0.16 -0.04 1.68 1.50 2pbnA1 LYS 981 HE2 0.03 0.00 -0.06 -0.04 2.99 2.92 2pbnA1 LYS 981 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 2pbnA1 SER 982 H -0.16 0.39 0.37 -0.55 8.46 8.52 2pbnA1 SER 982 HA -0.05 0.12 0.46 -0.75 4.49 4.26 2pbnA1 SER 982 HB2 -0.05 -0.01 0.09 -0.04 3.95 3.94 2pbnA1 SER 982 HB3 -0.04 0.13 -0.07 -0.04 3.93 3.91 2pbnA1 THR 983 H -0.06 0.28 0.18 -0.55 8.28 8.14 2pbnA1 THR 983 HA -0.10 0.30 0.98 -0.75 4.39 4.82 2pbnA1 THR 983 HB -0.03 -0.03 0.11 -0.04 4.32 4.32 2pbnA1 THR 983 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.97 2pbnA1 LYS 984 H -0.07 0.66 0.34 -0.55 8.42 8.80 2pbnA1 LYS 984 HA -0.11 0.14 0.90 -0.75 4.32 4.50 2pbnA1 LYS 984 HB2 -0.02 -0.04 0.16 -0.04 1.87 1.94 2pbnA1 LYS 984 HB3 -0.14 0.02 0.01 -0.04 1.79 1.64 2pbnA1 LYS 984 HG2 -0.06 0.04 -0.06 -0.04 1.46 1.35 2pbnA1 LYS 984 HG3 -0.05 -0.06 -0.28 -0.04 1.46 1.03 2pbnA1 LYS 984 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 2pbnA1 LYS 984 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.62 2pbnA1 LYS 984 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 2pbnA1 LYS 984 HE3 -0.02 -0.02 -0.09 -0.04 2.99 2.81 2pbnA1 ILE 985 H -0.19 0.21 0.17 -0.55 8.25 7.89 2pbnA1 ILE 985 HA -0.14 0.12 0.91 -0.75 4.18 4.33 2pbnA1 ILE 985 HB -0.12 -0.02 0.13 -0.04 1.89 1.84 2pbnA1 ILE 985 HG12 -0.08 -0.02 -0.12 -0.04 1.49 1.22 2pbnA1 ILE 985 HG13 -0.05 0.02 -0.04 -0.04 1.21 1.10 2pbnA1 ILE 985 HG23 -0.08 0.01 -0.10 -0.04 0.93 0.71 2pbnA1 ILE 985 HD13 -0.04 0.02 -0.17 -0.04 0.88 0.65 2pbnA1 HIS 986 H -0.17 0.66 0.42 -0.55 8.41 8.78 2pbnA1 HIS 986 HA -0.17 0.18 0.88 -0.75 4.63 4.77 2pbnA1 HIS 986 HB2 -0.93 0.09 0.10 -0.04 3.26 2.48 2pbnA1 HIS 986 HB3 -0.32 -0.18 0.15 -0.04 3.20 2.82 2pbnA1 HIS 986 HD2 -0.07 -0.03 -0.00 -0.04 6.97 6.83 2pbnA1 HIS 986 HE1 -0.02 0.02 -0.13 -0.04 7.75 7.57 2pbnA1 ALA 987 H 0.02 0.13 0.16 -0.55 8.40 8.16 2pbnA1 ALA 987 HA -0.04 0.12 0.25 -0.75 4.34 3.92 2pbnA1 ALA 987 HB3 0.01 -0.00 0.12 -0.04 1.41 1.49 2pbnA1 CYS 988 H 0.02 -0.00 -0.11 -0.55 8.50 7.87 2pbnA1 CYS 988 HA -0.18 0.27 0.81 -0.75 4.58 4.74 2pbnA1 CYS 988 HB2 0.19 0.02 0.01 -0.04 2.97 3.14 2pbnA1 CYS 988 HB3 -0.30 -0.06 0.05 -0.04 2.97 2.62 2pbnA1 TYR 989 H -0.12 0.15 -0.12 -0.55 8.29 7.65 2pbnA1 TYR 989 HA -0.19 0.15 0.73 -0.75 4.56 4.49 2pbnA1 TYR 989 HB2 0.27 0.16 -0.11 -0.04 3.06 3.34 2pbnA1 TYR 989 HB3 0.01 -0.05 -0.22 -0.04 2.98 2.69 2pbnA1 TYR 989 HD2 0.26 -0.01 -0.27 -0.04 7.15 7.08 2pbnA1 TYR 989 HE2 0.07 0.02 -0.14 -0.04 6.85 6.76 2pbnA1 THR 990 H 0.19 0.75 0.39 -0.55 8.28 9.06 2pbnA1 THR 990 HA -0.01 0.21 1.03 -0.75 4.39 4.86 2pbnA1 THR 990 HB -0.01 -0.00 0.11 -0.04 4.32 4.38 2pbnA1 THR 990 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.01 2pbnA1 VAL 991 H 0.00 0.65 0.38 -0.55 8.24 8.72 2pbnA1 VAL 991 HA -0.14 0.36 1.17 -0.75 4.13 4.77 2pbnA1 VAL 991 HB -0.05 -0.08 0.15 -0.04 2.12 2.09 2pbnA1 VAL 991 HG13 -0.48 0.01 -0.18 -0.04 0.97 0.28 2pbnA1 VAL 991 HG23 0.13 -0.01 -0.13 -0.04 0.95 0.90 2pbnA1 ARG 992 H -0.16 0.72 0.36 -0.55 8.46 8.83 2pbnA1 ARG 992 HA -0.25 0.30 1.18 -0.75 4.34 4.82 2pbnA1 ARG 992 HB2 -0.28 -0.05 0.15 -0.04 1.90 1.67 2pbnA1 ARG 992 HB3 -0.70 0.07 0.03 -0.04 1.80 1.17 2pbnA1 ARG 992 HG2 -0.12 0.00 -0.08 -0.04 1.67 1.43 2pbnA1 ARG 992 HG3 -0.14 -0.05 -0.19 -0.04 1.67 1.25 2pbnA1 ARG 992 HD2 -0.56 -0.03 -0.09 -0.04 3.22 2.50 2pbnA1 ARG 992 HD3 0.01 0.09 -0.08 -0.04 3.22 3.20 2pbnA1 ARG 993 H -0.28 0.53 0.34 -0.55 8.46 8.50 2pbnA1 ARG 993 HA -0.10 0.22 1.06 -0.75 4.34 4.76 2pbnA1 ARG 993 HB2 -0.07 -0.00 0.03 -0.04 1.90 1.81 2pbnA1 ARG 993 HB3 -0.10 -0.09 0.16 -0.04 1.80 1.72 2pbnA1 ARG 993 HG2 -0.01 -0.07 -0.20 -0.04 1.67 1.35 2pbnA1 ARG 993 HG3 0.02 0.13 0.01 -0.04 1.67 1.79 2pbnA1 ARG 993 HD2 0.01 0.02 -0.04 -0.04 3.22 3.16 2pbnA1 ARG 993 HD3 -0.01 -0.05 -0.06 -0.04 3.22 3.06 2pbnA1 PHE 994 H 0.17 0.87 0.45 -0.55 8.34 9.28 2pbnA1 PHE 994 HA 0.07 0.20 1.08 -0.75 4.62 5.22 2pbnA1 PHE 994 HB2 0.17 0.01 0.05 -0.04 3.15 3.34 2pbnA1 PHE 994 HB3 0.08 0.01 -0.03 -0.04 3.06 3.07 2pbnA1 PHE 994 HD2 0.16 0.08 -0.27 -0.04 7.28 7.20 2pbnA1 PHE 994 HE2 0.14 0.04 -0.12 -0.04 7.38 7.39 2pbnA1 PHE 994 HZ -0.35 -0.04 -0.14 -0.04 7.32 6.75 2pbnA1 SER 995 H 0.18 0.54 0.34 -0.55 8.46 8.97 2pbnA1 SER 995 HA 0.14 0.28 0.91 -0.75 4.49 5.08 2pbnA1 SER 995 HB2 0.08 -0.03 0.07 -0.04 3.95 4.03 2pbnA1 SER 995 HB3 0.08 -0.07 0.09 -0.04 3.93 3.99 2pbnA1 ILE 996 H 0.18 0.76 0.33 -0.55 8.25 8.97 2pbnA1 ILE 996 HA 0.03 0.39 1.26 -0.75 4.18 5.09 2pbnA1 ILE 996 HB 0.09 -0.02 -0.06 -0.04 1.89 1.86 2pbnA1 ILE 996 HG12 0.29 0.09 -0.06 -0.04 1.49 1.76 2pbnA1 ILE 996 HG13 0.53 -0.05 -0.17 -0.04 1.21 1.47 2pbnA1 ILE 996 HG23 0.05 -0.02 -0.23 -0.04 0.93 0.69 2pbnA1 ILE 996 HD13 0.49 0.01 -0.17 -0.04 0.88 1.17 2pbnA1 ARG 997 H -0.02 0.57 0.36 -0.55 8.46 8.83 2pbnA1 ARG 997 HA 0.05 0.40 1.09 -0.75 4.34 5.13 2pbnA1 ARG 997 HB2 0.02 -0.04 -0.07 -0.04 1.90 1.77 2pbnA1 ARG 997 HB3 -0.05 -0.11 0.12 -0.04 1.80 1.73 2pbnA1 ARG 997 HG2 -0.07 -0.03 -0.35 -0.04 1.67 1.18 2pbnA1 ARG 997 HG3 -0.00 0.23 -0.02 -0.04 1.67 1.84 2pbnA1 ARG 997 HD2 -0.01 0.02 -0.08 -0.04 3.22 3.11 2pbnA1 ARG 997 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 2pbnA1 ASN 998 H -0.47 0.54 0.19 -0.55 8.53 8.23 2pbnA1 ASN 998 HA -0.51 0.27 0.90 -0.75 4.76 4.66 2pbnA1 ASN 998 HB2 -2.76 0.05 0.03 -0.04 2.88 0.17 2pbnA1 ASN 998 HB3 -0.92 0.02 0.12 -0.04 2.79 1.97 2pbnA1 ASN 998 HD21 -0.62 -0.01 -0.07 -0.04 7.03 6.29 2pbnA1 ASN 998 HD22 -2.88 0.07 -0.06 -0.04 7.74 4.83 2pbnA1 THR 999 H -0.21 0.77 0.35 -0.55 8.28 8.64 2pbnA1 THR 999 HA -0.10 0.10 0.28 -0.75 4.39 3.91 2pbnA1 THR 999 HB -0.07 -0.02 0.12 -0.04 4.32 4.31 2pbnA1 THR 999 HG23 -0.09 0.04 -0.02 -0.04 1.22 1.11 2pbnA1 LYS 1000 H -0.20 0.02 -0.52 -0.55 8.42 7.17 2pbnA1 LYS 1000 HA -0.06 0.20 0.82 -0.75 4.32 4.53 2pbnA1 LYS 1000 HB2 -0.10 0.01 -0.02 -0.04 1.87 1.72 2pbnA1 LYS 1000 HB3 -0.05 0.00 0.13 -0.04 1.79 1.84 2pbnA1 LYS 1000 HG2 -0.09 -0.05 -0.03 -0.04 1.46 1.24 2pbnA1 LYS 1000 HG3 -0.05 0.00 -0.02 -0.04 1.46 1.35 2pbnA1 LYS 1000 HD2 -0.06 0.16 -0.83 -0.04 1.69 0.92 2pbnA1 LYS 1000 HD3 -0.06 -0.05 -0.18 -0.04 1.68 1.36 2pbnA1 LYS 1000 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2pbnA1 LYS 1000 HE3 -0.03 0.06 -0.05 -0.04 2.99 2.93 2pbnA1 VAL 1001 H -0.13 0.46 -0.25 -0.55 8.24 7.77 2pbnA1 VAL 1001 HA 0.02 0.22 0.80 -0.75 4.13 4.42 2pbnA1 VAL 1001 HB -0.02 0.11 -0.15 -0.04 2.12 2.02 2pbnA1 VAL 1001 HG13 0.20 0.02 0.37 -0.04 0.97 1.51 2pbnA1 VAL 1001 HG23 0.09 -0.02 -0.11 -0.04 0.95 0.86 2pbnA1 ASN 1014 HA 0.22 -0.08 -0.59 -0.75 4.76 3.55 2pbnA1 ASN 1014 HB2 0.10 -0.04 -0.93 -0.04 2.88 1.97 2pbnA1 ASN 1014 HB3 0.11 -0.04 0.12 -0.04 2.79 2.93 2pbnA1 ASN 1014 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 2pbnA1 ASN 1014 HD22 0.02 0.08 0.46 -0.04 7.74 8.26 2pbnA1 GLU 1015 H 0.18 0.22 0.23 -0.55 8.60 8.68 2pbnA1 GLU 1015 HA 0.25 0.33 1.07 -0.75 4.29 5.19 2pbnA1 GLU 1015 HB2 0.10 -0.06 0.09 -0.04 2.09 2.17 2pbnA1 GLU 1015 HB3 0.11 -0.01 0.02 -0.04 1.99 2.07 2pbnA1 GLU 1015 HG2 0.08 0.03 -0.04 -0.04 2.34 2.37 2pbnA1 GLU 1015 HG3 0.08 -0.05 -0.24 -0.04 2.34 2.09 2pbnA1 ARG 1016 H 0.25 0.64 0.40 -0.55 8.46 9.19 2pbnA1 ARG 1016 HA 0.08 0.16 0.91 -0.75 4.34 4.73 2pbnA1 ARG 1016 HB2 0.13 -0.05 -0.04 -0.04 1.90 1.90 2pbnA1 ARG 1016 HB3 0.00 0.12 0.06 -0.04 1.80 1.93 2pbnA1 ARG 1016 HG2 -0.08 0.08 -0.05 -0.04 1.67 1.57 2pbnA1 ARG 1016 HG3 -0.05 -0.08 -0.44 -0.04 1.67 1.07 2pbnA1 ARG 1016 HD2 -0.64 -0.01 -0.09 -0.04 3.22 2.44 2pbnA1 ARG 1016 HD3 -0.30 0.05 -0.03 -0.04 3.22 2.90 2pbnA1 VAL 1017 H 0.06 0.17 0.21 -0.55 8.24 8.14 2pbnA1 VAL 1017 HA 0.12 0.21 0.89 -0.75 4.13 4.60 2pbnA1 VAL 1017 HB 0.06 0.01 0.19 -0.04 2.12 2.34 2pbnA1 VAL 1017 HG13 0.08 -0.00 -0.10 -0.04 0.97 0.91 2pbnA1 VAL 1017 HG23 0.06 -0.01 0.03 -0.04 0.95 0.98 2pbnA1 VAL 1018 H 0.23 0.56 0.30 -0.55 8.24 8.78 2pbnA1 VAL 1018 HA 0.17 0.35 0.74 -0.75 4.13 4.64 2pbnA1 VAL 1018 HB 0.44 -0.12 0.01 -0.04 2.12 2.41 2pbnA1 VAL 1018 HG13 0.28 -0.02 -0.35 -0.04 0.97 0.84 2pbnA1 VAL 1018 HG23 0.29 0.04 -0.24 -0.04 0.95 1.00 2pbnA1 ILE 1019 H 0.17 0.70 0.29 -0.55 8.25 8.86 2pbnA1 ILE 1019 HA 0.09 0.19 1.09 -0.75 4.18 4.80 2pbnA1 ILE 1019 HB 0.18 0.05 0.16 -0.04 1.89 2.24 2pbnA1 ILE 1019 HG12 0.03 -0.06 -0.03 -0.04 1.49 1.38 2pbnA1 ILE 1019 HG13 0.10 -0.06 -0.25 -0.04 1.21 0.95 2pbnA1 ILE 1019 HG23 -0.15 -0.02 -0.19 -0.04 0.93 0.52 2pbnA1 ILE 1019 HD13 0.10 0.02 -0.02 -0.04 0.88 0.93 2pbnA1 GLN 1020 H 0.05 0.80 0.38 -0.55 8.47 9.16 2pbnA1 GLN 1020 HA 0.17 0.25 0.97 -0.75 4.36 5.00 2pbnA1 GLN 1020 HB2 0.31 0.01 -0.05 -0.04 2.15 2.39 2pbnA1 GLN 1020 HB3 0.11 -0.04 0.20 -0.04 2.02 2.24 2pbnA1 GLN 1020 HG2 -0.01 0.00 -0.38 -0.04 2.40 1.97 2pbnA1 GLN 1020 HG3 0.07 0.00 -0.15 -0.04 2.39 2.27 2pbnA1 GLN 1020 HE21 -2.06 -0.05 -0.13 -0.04 6.97 4.69 2pbnA1 GLN 1020 HE22 -0.19 0.02 -0.15 -0.04 7.69 7.33 2pbnA1 TYR 1021 H 0.29 0.81 0.41 -0.55 8.29 9.26 2pbnA1 TYR 1021 HA 0.24 0.13 0.92 -0.75 4.56 5.09 2pbnA1 TYR 1021 HB2 -0.08 0.04 0.27 -0.04 3.06 3.25 2pbnA1 TYR 1021 HB3 -0.10 -0.07 0.03 -0.04 2.98 2.80 2pbnA1 TYR 1021 HD2 -0.04 0.02 -0.08 -0.04 7.15 7.01 2pbnA1 TYR 1021 HE2 0.04 0.01 -0.13 -0.04 6.85 6.73 2pbnA1 HIS 1022 H 0.39 0.90 0.37 -0.55 8.41 9.52 2pbnA1 HIS 1022 HA 0.15 0.23 0.98 -0.75 4.63 5.23 2pbnA1 HIS 1022 HB2 -0.10 -0.01 -0.08 -0.04 3.26 3.03 2pbnA1 HIS 1022 HB3 0.03 -0.03 0.20 -0.04 3.20 3.35 2pbnA1 HIS 1022 HD2 0.04 0.17 -0.12 -0.04 6.97 7.02 2pbnA1 HIS 1022 HE1 0.23 -0.10 -0.05 -0.04 7.75 7.79 2pbnA1 TYR 1023 H 0.24 0.78 0.41 -0.55 8.29 9.17 2pbnA1 TYR 1023 HA -0.19 0.07 0.71 -0.75 4.56 4.40 2pbnA1 TYR 1023 HB2 -1.47 0.04 0.09 -0.04 3.06 1.68 2pbnA1 TYR 1023 HB3 -0.23 -0.07 0.18 -0.04 2.98 2.83 2pbnA1 TYR 1023 HD2 -0.42 -0.03 -0.13 -0.04 7.15 6.52 2pbnA1 TYR 1023 HE2 0.03 0.05 -0.31 -0.04 6.85 6.58 2pbnA1 THR 1024 H -0.59 0.64 0.35 -0.55 8.28 8.13 2pbnA1 THR 1024 HA -0.14 0.20 0.63 -0.75 4.39 4.32 2pbnA1 THR 1024 HB -0.17 -0.02 0.02 -0.04 4.32 4.11 2pbnA1 THR 1024 HG23 -0.50 0.04 -0.19 -0.04 1.22 0.53 2pbnA1 GLN 1025 H -0.68 0.10 0.03 -0.55 8.47 7.37 2pbnA1 GLN 1025 HA -0.03 0.29 0.88 -0.75 4.36 4.75 2pbnA1 GLN 1025 HB2 -0.30 -0.04 0.10 -0.04 2.15 1.87 2pbnA1 GLN 1025 HB3 -0.04 -0.05 0.16 -0.04 2.02 2.05 2pbnA1 GLN 1025 HG2 -0.18 -0.02 -0.23 -0.04 2.40 1.93 2pbnA1 GLN 1025 HG3 -0.11 -0.00 0.01 -0.04 2.39 2.24 2pbnA1 GLN 1025 HE21 -0.03 -0.05 -0.01 -0.04 6.97 6.84 2pbnA1 GLN 1025 HE22 -0.07 0.06 -0.06 -0.04 7.69 7.58 2pbnA1 TRP 1026 H 0.42 0.09 -0.27 -0.55 7.97 7.67 2pbnA1 TRP 1026 HA 0.11 0.04 0.49 -0.75 4.62 4.51 2pbnA1 TRP 1026 HB2 0.16 -0.06 -0.02 -0.04 3.23 3.27 2pbnA1 TRP 1026 HB3 0.06 0.01 -0.07 -0.04 3.23 3.19 2pbnA1 TRP 1026 HD1 -0.03 0.38 -0.21 -0.04 7.22 7.31 2pbnA1 TRP 1026 HE1 -0.13 0.11 0.01 -0.04 10.20 10.15 2pbnA1 TRP 1026 HE3 -0.31 -0.01 -0.03 -0.04 7.59 7.19 2pbnA1 TRP 1026 HZ2 -0.28 -0.08 -0.02 -0.04 7.44 7.02 2pbnA1 TRP 1026 HZ3 -0.24 0.01 -0.03 -0.04 7.13 6.83 2pbnA1 TRP 1026 HH2 -0.23 -0.02 -0.02 -0.04 7.19 6.88 2pbnA1 PRO 1027 HA 0.05 0.03 0.34 -0.51 4.44 4.36 2pbnA1 PRO 1027 HB2 -0.02 0.10 -0.08 -0.04 2.28 2.24 2pbnA1 PRO 1027 HB3 -0.06 -0.02 0.05 -0.04 2.02 1.95 2pbnA1 PRO 1027 HG2 -0.22 0.19 -0.47 -0.04 2.03 1.49 2pbnA1 PRO 1027 HG3 -0.27 0.04 -0.37 -0.04 2.03 1.39 2pbnA1 PRO 1027 HD2 -1.21 0.00 0.10 -0.04 3.68 2.53 2pbnA1 PRO 1027 HD3 -0.35 0.14 0.18 -0.04 3.65 3.58 2pbnA1 ASP 1028 H 0.06 0.08 0.12 -0.55 8.40 8.12 2pbnA1 ASP 1028 HA 0.12 0.09 0.35 -0.75 4.63 4.44 2pbnA1 ASP 1028 HB2 0.05 -0.02 0.08 -0.04 2.71 2.77 2pbnA1 ASP 1028 HB3 0.05 0.03 -0.02 -0.04 2.70 2.72 2pbnA1 MET 1029 H 0.05 0.09 -0.20 -0.55 8.47 7.86 2pbnA1 MET 1029 HA 0.06 0.14 0.76 -0.75 4.52 4.72 2pbnA1 MET 1029 HB2 0.02 -0.04 0.01 -0.04 2.15 2.10 2pbnA1 MET 1029 HB3 0.02 -0.02 -0.04 -0.04 2.03 1.95 2pbnA1 MET 1029 HG2 0.02 0.04 0.03 -0.04 2.63 2.68 2pbnA1 MET 1029 HG3 0.03 -0.01 -0.31 -0.04 2.56 2.23 2pbnA1 MET 1029 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.03 2pbnA1 GLY 1030 H 0.05 0.07 0.06 -0.55 8.43 8.06 2pbnA1 GLY 1030 HA2 0.02 -0.08 0.28 -0.51 4.01 3.72 2pbnA1 GLY 1030 HA3 -0.02 0.09 0.33 -0.51 4.01 3.90 2pbnA1 VAL 1031 H -0.10 0.12 0.12 -0.55 8.24 7.83 2pbnA1 VAL 1031 HA -0.34 0.19 0.66 -0.75 4.13 3.89 2pbnA1 VAL 1031 HB -0.79 0.06 0.04 -0.04 2.12 1.39 2pbnA1 VAL 1031 HG13 0.04 -0.02 -0.31 -0.04 0.97 0.64 2pbnA1 VAL 1031 HG23 -0.07 0.04 -0.11 -0.04 0.95 0.78 2pbnA1 PRO 1032 HA -0.40 0.07 0.46 -0.51 4.44 4.06 2pbnA1 PRO 1032 HB2 -0.30 0.04 -0.12 -0.04 2.28 1.85 2pbnA1 PRO 1032 HB3 -0.33 0.05 0.08 -0.04 2.02 1.79 2pbnA1 PRO 1032 HG2 -1.43 0.01 0.03 -0.04 2.03 0.60 2pbnA1 PRO 1032 HG3 -1.60 0.07 0.07 -0.04 2.03 0.53 2pbnA1 PRO 1032 HD2 -2.10 0.05 0.14 -0.04 3.68 1.72 2pbnA1 PRO 1032 HD3 -2.56 0.15 0.18 -0.04 3.65 1.38 2pbnA1 GLU 1033 H -0.14 0.13 0.20 -0.55 8.60 8.25 2pbnA1 GLU 1033 HA -0.19 0.11 0.42 -0.75 4.29 3.88 2pbnA1 GLU 1033 HB2 -0.13 0.04 0.15 -0.04 2.09 2.11 2pbnA1 GLU 1033 HB3 -0.10 -0.04 0.11 -0.04 1.99 1.92 2pbnA1 GLU 1033 HG2 -1.01 -0.01 -0.15 -0.04 2.34 1.13 2pbnA1 GLU 1033 HG3 -0.30 0.01 0.07 -0.04 2.34 2.09 2pbnA1 TYR 1034 H 0.06 0.10 -0.09 -0.55 8.29 7.81 2pbnA1 TYR 1034 HA 0.03 0.20 0.90 -0.75 4.56 4.94 2pbnA1 TYR 1034 HB2 0.02 -0.00 0.09 -0.04 3.06 3.12 2pbnA1 TYR 1034 HB3 0.03 -0.07 0.00 -0.04 2.98 2.90 2pbnA1 TYR 1034 HD2 0.00 -0.03 0.00 -0.04 7.15 7.08 2pbnA1 TYR 1034 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.81 2pbnA1 ALA 1035 H 0.10 0.22 0.08 -0.55 8.40 8.25 2pbnA1 ALA 1035 HA 0.23 0.12 0.43 -0.75 4.34 4.37 2pbnA1 ALA 1035 HB3 -0.20 0.03 0.00 -0.04 1.41 1.20 2pbnA1 LEU 1036 H 0.12 0.08 -0.16 -0.55 8.37 7.87 2pbnA1 LEU 1036 HA 0.05 0.07 0.22 -0.75 4.35 3.94 2pbnA1 LEU 1036 HB2 0.06 0.02 0.07 -0.04 1.64 1.74 2pbnA1 LEU 1036 HB3 0.07 0.03 0.03 -0.04 1.64 1.72 2pbnA1 LEU 1036 HG 0.06 -0.02 -0.27 -0.04 1.64 1.38 2pbnA1 LEU 1036 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 2pbnA1 LEU 1036 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 2pbnA1 PRO 1037 HA 0.19 0.06 0.48 -0.51 4.44 4.66 2pbnA1 PRO 1037 HB2 0.32 0.04 -0.06 -0.04 2.28 2.54 2pbnA1 PRO 1037 HB3 0.17 0.02 0.06 -0.04 2.02 2.23 2pbnA1 PRO 1037 HG2 0.19 0.11 -0.00 -0.04 2.03 2.28 2pbnA1 PRO 1037 HG3 0.14 0.05 0.01 -0.04 2.03 2.18 2pbnA1 PRO 1037 HD2 0.16 0.08 -0.38 -0.04 3.68 3.50 2pbnA1 PRO 1037 HD3 0.10 0.11 -0.00 -0.04 3.65 3.82 2pbnA1 VAL 1038 H 0.16 0.26 -0.29 -0.55 8.24 7.82 2pbnA1 VAL 1038 HA 0.02 0.04 0.52 -0.75 4.13 3.97 2pbnA1 VAL 1038 HB 0.24 0.11 0.12 -0.04 2.12 2.55 2pbnA1 VAL 1038 HG13 0.24 -0.01 -0.14 -0.04 0.97 1.03 2pbnA1 VAL 1038 HG23 -0.29 -0.00 -0.01 -0.04 0.95 0.60 2pbnA1 LEU 1039 H 0.08 0.60 -0.01 -0.55 8.37 8.50 2pbnA1 LEU 1039 HA 0.01 0.01 0.42 -0.75 4.35 4.04 2pbnA1 LEU 1039 HB2 0.03 0.08 0.10 -0.04 1.64 1.81 2pbnA1 LEU 1039 HB3 0.00 0.03 -0.06 -0.04 1.64 1.56 2pbnA1 LEU 1039 HG -0.03 -0.04 -0.03 -0.04 1.64 1.50 2pbnA1 LEU 1039 HD13 -0.02 0.04 -0.08 -0.04 0.93 0.83 2pbnA1 LEU 1039 HD23 -0.05 0.00 -0.08 -0.04 0.89 0.72 2pbnA1 THR 1040 H 0.10 0.52 -0.21 -0.55 8.28 8.14 2pbnA1 THR 1040 HA 0.04 0.05 0.36 -0.75 4.39 4.08 2pbnA1 THR 1040 HB 0.17 0.05 0.14 -0.04 4.32 4.64 2pbnA1 THR 1040 HG23 0.13 -0.01 -0.10 -0.04 1.22 1.20 2pbnA1 PHE 1041 H 0.23 0.50 -0.16 -0.55 8.34 8.35 2pbnA1 PHE 1041 HA -0.45 -0.01 0.33 -0.75 4.62 3.74 2pbnA1 PHE 1041 HB2 0.11 -0.01 0.07 -0.04 3.15 3.27 2pbnA1 PHE 1041 HB3 0.02 0.12 0.17 -0.04 3.06 3.32 2pbnA1 PHE 1041 HD2 -0.28 -0.01 -0.14 -0.04 7.28 6.82 2pbnA1 PHE 1041 HE2 0.16 -0.05 -0.31 -0.04 7.38 7.14 2pbnA1 PHE 1041 HZ 0.10 0.17 -0.09 -0.04 7.32 7.47 2pbnA1 VAL 1042 H 0.13 0.72 -0.08 -0.55 8.24 8.47 2pbnA1 VAL 1042 HA -0.12 0.00 0.47 -0.75 4.13 3.72 2pbnA1 VAL 1042 HB -0.08 0.08 0.10 -0.04 2.12 2.18 2pbnA1 VAL 1042 HG13 -0.35 -0.01 -0.16 -0.04 0.97 0.41 2pbnA1 VAL 1042 HG23 -0.08 0.02 -0.01 -0.04 0.95 0.84 2pbnA1 ARG 1043 H -0.07 0.71 -0.10 -0.55 8.46 8.45 2pbnA1 ARG 1043 HA -0.10 0.01 0.31 -0.75 4.34 3.80 2pbnA1 ARG 1043 HB2 -0.04 0.06 0.17 -0.04 1.90 2.04 2pbnA1 ARG 1043 HB3 -0.05 -0.02 0.01 -0.04 1.80 1.70 2pbnA1 ARG 1043 HG2 -0.06 -0.01 0.00 -0.04 1.67 1.57 2pbnA1 ARG 1043 HG3 -0.06 -0.02 0.03 -0.04 1.67 1.57 2pbnA1 ARG 1043 HD2 -0.02 -0.02 -0.19 -0.04 3.22 2.95 2pbnA1 ARG 1043 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.10 2pbnA1 ARG 1044 H -0.15 0.60 -0.11 -0.55 8.46 8.24 2pbnA1 ARG 1044 HA -0.09 0.05 0.28 -0.75 4.34 3.83 2pbnA1 ARG 1044 HB2 -0.17 0.04 0.10 -0.04 1.90 1.83 2pbnA1 ARG 1044 HB3 0.04 -0.03 -0.02 -0.04 1.80 1.75 2pbnA1 ARG 1044 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.61 2pbnA1 ARG 1044 HG3 -0.01 0.10 0.05 -0.04 1.67 1.77 2pbnA1 ARG 1044 HD2 0.15 -0.05 -0.09 -0.04 3.22 3.19 2pbnA1 ARG 1044 HD3 0.13 -0.00 -0.05 -0.04 3.22 3.25 2pbnA1 SER 1045 H -0.54 0.58 -0.07 -0.55 8.46 7.89 2pbnA1 SER 1045 HA -1.60 0.03 0.36 -0.75 4.49 2.53 2pbnA1 SER 1045 HB2 -0.65 -0.03 0.02 -0.04 3.95 3.25 2pbnA1 SER 1045 HB3 -1.16 -0.08 0.09 -0.04 3.93 2.73 2pbnA1 SER 1046 H -0.22 0.59 -0.19 -0.55 8.46 8.10 2pbnA1 SER 1046 HA -0.04 0.01 0.45 -0.75 4.49 4.16 2pbnA1 SER 1046 HB2 -0.11 0.03 0.10 -0.04 3.95 3.93 2pbnA1 SER 1046 HB3 -0.10 0.08 0.08 -0.04 3.93 3.95 2pbnA1 ALA 1047 H -0.13 0.51 -0.11 -0.55 8.40 8.12 2pbnA1 ALA 1047 HA -0.05 0.03 0.43 -0.75 4.34 4.00 2pbnA1 ALA 1047 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.41 2pbnA1 ALA 1048 H -0.15 0.23 -0.64 -0.55 8.40 7.29 2pbnA1 ALA 1048 HA 0.02 0.02 0.35 -0.75 4.34 3.98 2pbnA1 ALA 1048 HB3 0.02 0.02 0.04 -0.04 1.41 1.44 2pbnA1 ARG 1049 H -0.05 0.36 -0.37 -0.55 8.46 7.85 2pbnA1 ARG 1049 HA -0.01 -0.04 0.53 -0.75 4.34 4.06 2pbnA1 ARG 1049 HB2 -0.03 -0.05 0.14 -0.04 1.90 1.92 2pbnA1 ARG 1049 HB3 -0.03 0.05 0.12 -0.04 1.80 1.89 2pbnA1 ARG 1049 HG2 -0.04 0.12 -0.24 -0.04 1.67 1.48 2pbnA1 ARG 1049 HG3 -0.04 0.00 0.02 -0.04 1.67 1.61 2pbnA1 ARG 1049 HD2 -0.05 -0.04 -0.05 -0.04 3.22 3.03 2pbnA1 ARG 1049 HD3 -0.07 0.01 -0.05 -0.04 3.22 3.07 2pbnA1 MET 1050 H -0.00 0.09 0.18 -0.55 8.47 8.19 2pbnA1 MET 1050 HA -0.01 0.15 0.67 -0.75 4.52 4.58 2pbnA1 MET 1050 HB2 0.00 -0.03 0.10 -0.04 2.15 2.18 2pbnA1 MET 1050 HB3 -0.00 0.05 0.04 -0.04 2.03 2.08 2pbnA1 MET 1050 HG2 0.02 0.17 -0.05 -0.04 2.63 2.73 2pbnA1 MET 1050 HG3 0.02 -0.08 0.01 -0.04 2.56 2.47 2pbnA1 MET 1050 HE3 0.01 -0.02 -0.27 -0.04 2.10 1.78 2pbnA1 PRO 1051 HA -0.03 0.04 0.28 -0.51 4.44 4.23 2pbnA1 PRO 1051 HB2 -0.02 0.02 -0.01 -0.04 2.28 2.23 2pbnA1 PRO 1051 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.06 2pbnA1 PRO 1051 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 2pbnA1 PRO 1051 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2pbnA1 PRO 1051 HD2 -0.01 0.08 0.16 -0.04 3.68 3.86 2pbnA1 PRO 1051 HD3 -0.01 0.16 0.23 -0.04 3.65 3.99 2pbnA1 GLU 1052 H -0.03 0.07 0.18 -0.55 8.60 8.28 2pbnA1 GLU 1052 HA -0.04 0.02 0.38 -0.75 4.29 3.90 2pbnA1 GLU 1052 HB2 -0.02 0.13 -0.13 -0.04 2.09 2.03 2pbnA1 GLU 1052 HB3 -0.03 -0.01 0.18 -0.04 1.99 2.09 2pbnA1 GLU 1052 HG2 -0.03 0.01 0.05 -0.04 2.34 2.34 2pbnA1 GLU 1052 HG3 -0.02 -0.09 -0.09 -0.04 2.34 2.10 2pbnA1 THR 1053 H -0.04 0.14 -0.03 -0.55 8.28 7.79 2pbnA1 THR 1053 HA -0.05 0.17 0.91 -0.75 4.39 4.66 2pbnA1 THR 1053 HB -0.04 -0.03 0.21 -0.04 4.32 4.43 2pbnA1 THR 1053 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.05 2pbnA1 GLY 1054 H -0.06 0.49 0.25 -0.55 8.43 8.57 2pbnA1 GLY 1054 HA2 -0.04 0.01 0.45 -0.51 4.01 3.92 2pbnA1 GLY 1054 HA3 -0.05 0.32 0.23 -0.51 4.01 4.00 2pbnA1 PRO 1055 HA -0.05 0.17 0.39 -0.51 4.44 4.44 2pbnA1 PRO 1055 HB2 0.07 -0.16 -0.41 -0.04 2.28 1.74 2pbnA1 PRO 1055 HB3 0.05 0.27 -0.27 -0.04 2.02 2.03 2pbnA1 PRO 1055 HG2 0.08 -0.07 -0.09 -0.04 2.03 1.91 2pbnA1 PRO 1055 HG3 0.18 0.02 -0.02 -0.04 2.03 2.17 2pbnA1 PRO 1055 HD2 0.00 0.24 0.14 -0.04 3.68 4.02 2pbnA1 PRO 1055 HD3 0.00 0.11 0.18 -0.04 3.65 3.91 2pbnA1 VAL 1056 H -0.05 0.49 0.36 -0.55 8.24 8.48 2pbnA1 VAL 1056 HA 0.02 0.08 0.72 -0.75 4.13 4.19 2pbnA1 VAL 1056 HB 0.11 -0.01 0.16 -0.04 2.12 2.34 2pbnA1 VAL 1056 HG13 0.10 -0.03 -0.30 -0.04 0.97 0.70 2pbnA1 VAL 1056 HG23 -0.00 0.02 0.07 -0.04 0.95 0.99 2pbnA1 LEU 1057 H 0.01 0.60 0.36 -0.55 8.37 8.79 2pbnA1 LEU 1057 HA -0.00 0.15 0.65 -0.75 4.35 4.39 2pbnA1 LEU 1057 HB2 -0.13 0.06 0.04 -0.04 1.64 1.57 2pbnA1 LEU 1057 HB3 -0.07 -0.05 0.22 -0.04 1.64 1.71 2pbnA1 LEU 1057 HG -0.11 0.07 -0.07 -0.04 1.64 1.48 2pbnA1 LEU 1057 HD13 -0.60 -0.01 -0.11 -0.04 0.93 0.17 2pbnA1 LEU 1057 HD23 0.12 -0.02 -0.38 -0.04 0.89 0.56 2pbnA1 VAL 1058 H 0.02 0.85 0.44 -0.55 8.24 9.00 2pbnA1 VAL 1058 HA -0.10 0.20 1.10 -0.75 4.13 4.58 2pbnA1 VAL 1058 HB -0.05 -0.03 0.10 -0.04 2.12 2.10 2pbnA1 VAL 1058 HG13 -0.23 -0.04 -0.10 -0.04 0.97 0.56 2pbnA1 VAL 1058 HG23 -0.05 0.03 -0.22 -0.04 0.95 0.67 2pbnA1 HIS 1059 H -0.14 0.79 0.40 -0.55 8.41 8.92 2pbnA1 HIS 1059 HA -0.05 0.13 0.84 -0.75 4.63 4.80 2pbnA1 HIS 1059 HB2 -0.03 0.18 -0.25 -0.04 3.26 3.12 2pbnA1 HIS 1059 HB3 -0.01 0.00 -0.37 -0.04 3.20 2.78 2pbnA1 HIS 1059 HD2 0.02 0.02 -0.20 -0.04 6.97 6.76 2pbnA1 HIS 1059 HE1 0.15 -0.03 -0.11 -0.04 7.75 7.71 2pbnA1 CYS 1060 H 0.07 0.12 -0.03 -0.55 8.50 8.12 2pbnA1 CYS 1060 HA -0.10 0.12 0.40 -0.75 4.58 4.25 2pbnA1 CYS 1060 HB2 -0.15 0.09 0.21 -0.04 2.97 3.07 2pbnA1 CYS 1060 HB3 -0.21 0.14 0.02 -0.04 2.97 2.88 2pbnA1 SER 1061 H -0.01 -0.04 0.18 -0.55 8.46 8.04 2pbnA1 SER 1061 HA 0.14 0.50 1.00 -0.75 4.49 5.38 2pbnA1 SER 1061 HB2 0.09 0.02 0.17 -0.04 3.95 4.19 2pbnA1 SER 1061 HB3 0.08 -0.23 0.29 -0.04 3.93 4.03 2pbnA1 ALA 1062 H 0.02 -0.03 0.21 -0.55 8.40 8.06 2pbnA1 ALA 1062 HA 0.30 0.24 0.46 -0.75 4.34 4.58 2pbnA1 ALA 1062 HB3 -0.21 -0.01 0.08 -0.04 1.41 1.22 2pbnA1 GLY 1063 H 0.02 -0.21 -0.25 -0.55 8.43 7.45 2pbnA1 GLY 1063 HA2 0.00 -0.15 0.18 -0.51 4.01 3.53 2pbnA1 GLY 1063 HA3 0.01 0.36 0.03 -0.51 4.01 3.91 2pbnA1 VAL 1064 H -0.03 -0.25 -0.13 -0.55 8.24 7.28 2pbnA1 VAL 1064 HA -0.01 0.36 0.80 -0.75 4.13 4.53 2pbnA1 VAL 1064 HB 0.08 0.12 -0.44 -0.04 2.12 1.84 2pbnA1 VAL 1064 HG13 0.04 0.06 -0.37 -0.04 0.97 0.66 2pbnA1 VAL 1064 HG23 -0.01 -0.06 -0.11 -0.04 0.95 0.74 2pbnA1 GLY 1065 H -0.07 -0.00 0.13 -0.55 8.43 7.94 2pbnA1 GLY 1065 HA2 0.01 -0.01 0.47 -0.51 4.01 3.97 2pbnA1 GLY 1065 HA3 -0.07 0.10 0.41 -0.51 4.01 3.94 2pbnA1 ARG 1066 H -0.25 0.12 0.15 -0.55 8.46 7.92 2pbnA1 ARG 1066 HA -0.37 0.11 0.48 -0.75 4.34 3.81 2pbnA1 ARG 1066 HB2 -0.48 -0.05 0.12 -0.04 1.90 1.45 2pbnA1 ARG 1066 HB3 -0.88 0.11 0.04 -0.04 1.80 1.03 2pbnA1 ARG 1066 HG2 -2.13 0.04 0.05 -0.04 1.67 -0.40 2pbnA1 ARG 1066 HG3 -0.67 -0.16 0.11 -0.04 1.67 0.91 2pbnA1 ARG 1066 HD2 -0.60 0.03 0.18 -0.04 3.22 2.79 2pbnA1 ARG 1066 HD3 -1.52 0.08 0.08 -0.04 3.22 1.81 2pbnA1 THR 1067 H -0.14 -0.10 -0.37 -0.55 8.28 7.13 2pbnA1 THR 1067 HA -0.07 0.15 0.22 -0.75 4.39 3.94 2pbnA1 THR 1067 HB -0.05 -0.17 -0.54 -0.04 4.32 3.52 2pbnA1 THR 1067 HG23 -0.04 0.08 -0.26 -0.04 1.22 0.96 2pbnA1 GLY 1068 H -0.01 0.26 -0.50 -0.55 8.43 7.63 2pbnA1 GLY 1068 HA2 0.02 0.11 0.36 -0.51 4.01 3.99 2pbnA1 GLY 1068 HA3 0.05 -0.03 0.28 -0.51 4.01 3.80 2pbnA1 THR 1069 H 0.05 0.43 -0.24 -0.55 8.28 7.96 2pbnA1 THR 1069 HA 0.15 0.01 0.41 -0.75 4.39 4.22 2pbnA1 THR 1069 HB 0.11 0.10 0.17 -0.04 4.32 4.66 2pbnA1 THR 1069 HG23 0.42 -0.01 -0.08 -0.04 1.22 1.51 2pbnA1 TYR 1070 H 0.16 0.61 -0.14 -0.55 8.29 8.37 2pbnA1 TYR 1070 HA 0.08 -0.02 0.38 -0.75 4.56 4.24 2pbnA1 TYR 1070 HB2 0.03 -0.02 0.04 -0.04 3.06 3.07 2pbnA1 TYR 1070 HB3 -0.05 0.16 0.10 -0.04 2.98 3.15 2pbnA1 TYR 1070 HD2 0.03 -0.00 -0.22 -0.04 7.15 6.92 2pbnA1 TYR 1070 HE2 -0.08 0.04 -0.13 -0.04 6.85 6.65 2pbnA1 ILE 1071 H 0.09 0.55 -0.19 -0.55 8.25 8.15 2pbnA1 ILE 1071 HA -0.31 0.04 0.38 -0.75 4.18 3.54 2pbnA1 ILE 1071 HB -0.04 0.03 0.11 -0.04 1.89 1.95 2pbnA1 ILE 1071 HG12 -1.34 0.02 -0.07 -0.04 1.49 0.06 2pbnA1 ILE 1071 HG13 -0.19 -0.00 -0.03 -0.04 1.21 0.95 2pbnA1 ILE 1071 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 2pbnA1 ILE 1071 HD13 -0.12 -0.01 -0.18 -0.04 0.88 0.53 2pbnA1 VAL 1072 H 0.09 0.68 -0.16 -0.55 8.24 8.31 2pbnA1 VAL 1072 HA 0.30 0.03 0.36 -0.75 4.13 4.06 2pbnA1 VAL 1072 HB 0.11 0.05 0.10 -0.04 2.12 2.34 2pbnA1 VAL 1072 HG13 0.14 -0.03 -0.08 -0.04 0.97 0.95 2pbnA1 VAL 1072 HG23 0.23 0.06 -0.03 -0.04 0.95 1.17 2pbnA1 ILE 1073 H -0.02 0.61 -0.13 -0.55 8.25 8.16 2pbnA1 ILE 1073 HA -0.09 -0.03 0.35 -0.75 4.18 3.65 2pbnA1 ILE 1073 HB -0.09 0.10 0.14 -0.04 1.89 2.00 2pbnA1 ILE 1073 HG12 -0.06 -0.04 0.05 -0.04 1.49 1.40 2pbnA1 ILE 1073 HG13 0.03 0.09 0.09 -0.04 1.21 1.38 2pbnA1 ILE 1073 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.61 2pbnA1 ILE 1073 HD13 0.14 -0.03 -0.11 -0.04 0.88 0.83 2pbnA1 ASP 1074 H -0.27 0.74 -0.07 -0.55 8.40 8.26 2pbnA1 ASP 1074 HA -0.19 0.00 0.37 -0.75 4.63 4.05 2pbnA1 ASP 1074 HB2 -0.61 -0.00 0.09 -0.04 2.71 2.15 2pbnA1 ASP 1074 HB3 -0.14 0.08 0.13 -0.04 2.70 2.74 2pbnA1 SER 1075 H -0.07 0.63 -0.17 -0.55 8.46 8.31 2pbnA1 SER 1075 HA -0.06 -0.01 0.39 -0.75 4.49 4.06 2pbnA1 SER 1075 HB2 -0.49 0.08 0.11 -0.04 3.95 3.60 2pbnA1 SER 1075 HB3 -0.61 -0.12 -0.02 -0.04 3.93 3.15 2pbnA1 MET 1076 H -0.20 0.72 -0.11 -0.55 8.47 8.34 2pbnA1 MET 1076 HA -0.31 -0.04 0.44 -0.75 4.52 3.86 2pbnA1 MET 1076 HB2 -0.19 0.14 0.13 -0.04 2.15 2.20 2pbnA1 MET 1076 HB3 -0.28 -0.10 0.05 -0.04 2.03 1.66 2pbnA1 MET 1076 HG2 -0.15 0.23 0.06 -0.04 2.63 2.73 2pbnA1 MET 1076 HG3 -0.15 -0.11 -0.04 -0.04 2.56 2.22 2pbnA1 MET 1076 HE3 -0.41 0.05 -0.19 -0.04 2.10 1.51 2pbnA1 LEU 1077 H -0.18 0.66 -0.13 -0.55 8.37 8.18 2pbnA1 LEU 1077 HA -0.16 -0.02 0.44 -0.75 4.35 3.85 2pbnA1 LEU 1077 HB2 -0.14 0.18 0.15 -0.04 1.64 1.79 2pbnA1 LEU 1077 HB3 -0.12 -0.02 -0.04 -0.04 1.64 1.43 2pbnA1 LEU 1077 HG -0.13 0.16 0.06 -0.04 1.64 1.69 2pbnA1 LEU 1077 HD13 -0.11 -0.03 -0.10 -0.04 0.93 0.65 2pbnA1 LEU 1077 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.72 2pbnA1 GLN 1078 H -0.19 0.50 -0.19 -0.55 8.47 8.05 2pbnA1 GLN 1078 HA -0.15 0.05 0.49 -0.75 4.36 4.00 2pbnA1 GLN 1078 HB2 -0.12 0.07 0.20 -0.04 2.15 2.26 2pbnA1 GLN 1078 HB3 -0.00 -0.02 0.04 -0.04 2.02 2.00 2pbnA1 GLN 1078 HG2 -0.07 0.21 0.09 -0.04 2.40 2.58 2pbnA1 GLN 1078 HG3 0.01 -0.01 0.02 -0.04 2.39 2.37 2pbnA1 GLN 1078 HE21 -0.02 0.00 0.00 -0.04 6.97 6.91 2pbnA1 GLN 1078 HE22 0.02 -0.00 0.03 -0.04 7.69 7.69 2pbnA1 GLN 1079 H -0.55 0.50 -0.08 -0.55 8.47 7.79 2pbnA1 GLN 1079 HA -1.38 0.02 0.40 -0.75 4.36 2.65 2pbnA1 GLN 1079 HB2 -0.69 0.01 0.12 -0.04 2.15 1.54 2pbnA1 GLN 1079 HB3 -0.40 0.06 0.18 -0.04 2.02 1.82 2pbnA1 GLN 1079 HG2 -0.24 0.11 -0.20 -0.04 2.40 2.02 2pbnA1 GLN 1079 HG3 -0.31 -0.02 -0.00 -0.04 2.39 2.02 2pbnA1 GLN 1079 HE21 -0.03 -0.06 -0.29 -0.04 6.97 6.54 2pbnA1 GLN 1079 HE22 -0.07 -0.01 -0.43 -0.04 7.69 7.13 2pbnA1 ILE 1080 H -0.29 0.70 -0.01 -0.55 8.25 8.10 2pbnA1 ILE 1080 HA -0.17 -0.10 0.55 -0.75 4.18 3.71 2pbnA1 ILE 1080 HB -0.16 0.14 0.16 -0.04 1.89 1.99 2pbnA1 ILE 1080 HG12 -0.19 -0.12 -0.10 -0.04 1.49 1.04 2pbnA1 ILE 1080 HG13 -0.25 0.11 0.08 -0.04 1.21 1.11 2pbnA1 ILE 1080 HG23 -0.08 -0.02 -0.10 -0.04 0.93 0.68 2pbnA1 ILE 1080 HD13 -0.18 -0.03 -0.09 -0.04 0.88 0.53 2pbnA1 LYS 1081 H -0.18 0.52 -0.24 -0.55 8.42 7.96 2pbnA1 LYS 1081 HA -0.08 0.00 0.33 -0.75 4.32 3.82 2pbnA1 LYS 1081 HB2 -0.09 0.04 0.14 -0.04 1.87 1.91 2pbnA1 LYS 1081 HB3 -0.10 0.10 0.19 -0.04 1.79 1.94 2pbnA1 LYS 1081 HG2 -0.04 0.00 -0.09 -0.04 1.46 1.29 2pbnA1 LYS 1081 HG3 -0.05 -0.05 0.04 -0.04 1.46 1.37 2pbnA1 LYS 1081 HD2 -0.05 -0.02 -0.00 -0.04 1.69 1.57 2pbnA1 LYS 1081 HD3 -0.04 0.03 -0.00 -0.04 1.68 1.62 2pbnA1 LYS 1081 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.89 2pbnA1 LYS 1081 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2pbnA1 ASP 1082 H -0.18 0.51 -0.09 -0.55 8.40 8.09 2pbnA1 ASP 1082 HA -0.02 0.05 0.37 -0.75 4.63 4.27 2pbnA1 ASP 1082 HB2 0.04 0.05 0.10 -0.04 2.71 2.85 2pbnA1 ASP 1082 HB3 -0.06 -0.02 0.10 -0.04 2.70 2.69 2pbnA1 LYS 1083 H -0.11 0.46 -0.05 -0.55 8.42 8.17 2pbnA1 LYS 1083 HA -0.02 0.22 0.93 -0.75 4.32 4.70 2pbnA1 LYS 1083 HB2 -0.06 0.04 0.01 -0.04 1.87 1.83 2pbnA1 LYS 1083 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 2pbnA1 LYS 1083 HG2 0.10 -0.02 -0.21 -0.04 1.46 1.29 2pbnA1 LYS 1083 HG3 0.07 -0.07 -0.07 -0.04 1.46 1.35 2pbnA1 LYS 1083 HD2 0.01 -0.01 0.03 -0.04 1.69 1.69 2pbnA1 LYS 1083 HD3 0.03 0.20 -0.20 -0.04 1.68 1.67 2pbnA1 LYS 1083 HE2 0.04 -0.06 -0.04 -0.04 2.99 2.89 2pbnA1 LYS 1083 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 2pbnA1 SER 1084 H -0.08 0.55 0.10 -0.55 8.46 8.49 2pbnA1 SER 1084 HA -0.07 0.09 0.43 -0.75 4.49 4.19 2pbnA1 SER 1084 HB2 -0.02 0.11 0.13 -0.04 3.95 4.12 2pbnA1 SER 1084 HB3 -0.02 -0.18 0.28 -0.04 3.93 3.96 2pbnA1 THR 1085 H -0.11 0.26 -0.24 -0.55 8.28 7.65 2pbnA1 THR 1085 HA -0.06 0.13 0.93 -0.75 4.39 4.63 2pbnA1 THR 1085 HB -0.05 -0.08 -0.13 -0.04 4.32 4.02 2pbnA1 THR 1085 HG23 -0.02 0.06 -0.30 -0.04 1.22 0.92 2pbnA1 VAL 1086 H -0.11 0.60 0.27 -0.55 8.24 8.46 2pbnA1 VAL 1086 HA -0.27 0.19 0.85 -0.75 4.13 4.14 2pbnA1 VAL 1086 HB -0.62 -0.03 -0.04 -0.04 2.12 1.40 2pbnA1 VAL 1086 HG13 -0.90 -0.03 -0.01 -0.04 0.97 -0.01 2pbnA1 VAL 1086 HG23 -0.48 0.05 -0.31 -0.04 0.95 0.17 2pbnA1 ASN 1087 H -0.16 0.21 -0.03 -0.55 8.53 8.00 2pbnA1 ASN 1087 HA 0.02 0.21 0.69 -0.75 4.76 4.93 2pbnA1 ASN 1087 HB2 0.01 0.05 -0.28 -0.04 2.88 2.62 2pbnA1 ASN 1087 HB3 0.06 0.03 0.07 -0.04 2.79 2.91 2pbnA1 ASN 1087 HD21 0.07 0.13 -0.09 -0.04 7.03 7.10 2pbnA1 ASN 1087 HD22 0.07 0.03 -0.09 -0.04 7.74 7.72 2pbnA1 VAL 1088 H 0.02 0.21 -0.00 -0.55 8.24 7.92 2pbnA1 VAL 1088 HA 0.09 0.12 0.28 -0.75 4.13 3.87 2pbnA1 VAL 1088 HB 0.17 -0.01 0.08 -0.04 2.12 2.31 2pbnA1 VAL 1088 HG13 0.02 0.02 -0.16 -0.04 0.97 0.82 2pbnA1 VAL 1088 HG23 -0.27 0.01 -0.02 -0.04 0.95 0.63 2pbnA1 LEU 1089 H 0.24 0.10 -0.11 -0.55 8.37 8.05 2pbnA1 LEU 1089 HA 0.34 0.10 0.25 -0.75 4.35 4.29 2pbnA1 LEU 1089 HB2 0.37 -0.01 0.04 -0.04 1.64 1.99 2pbnA1 LEU 1089 HB3 0.21 0.02 0.04 -0.04 1.64 1.87 2pbnA1 LEU 1089 HG 0.13 0.05 -0.23 -0.04 1.64 1.55 2pbnA1 LEU 1089 HD13 0.13 -0.00 -0.01 -0.04 0.93 1.01 2pbnA1 LEU 1089 HD23 0.13 0.01 -0.04 -0.04 0.89 0.96 2pbnA1 GLY 1090 H 0.15 0.05 -0.25 -0.55 8.43 7.83 2pbnA1 GLY 1090 HA2 0.11 0.10 0.37 -0.51 4.01 4.08 2pbnA1 GLY 1090 HA3 0.12 0.10 0.21 -0.51 4.01 3.92 2pbnA1 PHE 1091 H 0.27 0.48 -0.25 -0.55 8.34 8.28 2pbnA1 PHE 1091 HA 0.13 0.05 0.31 -0.75 4.62 4.36 2pbnA1 PHE 1091 HB2 0.08 -0.02 0.05 -0.04 3.15 3.21 2pbnA1 PHE 1091 HB3 0.08 0.04 0.10 -0.04 3.06 3.23 2pbnA1 PHE 1091 HD2 0.11 -0.02 -0.10 -0.04 7.28 7.22 2pbnA1 PHE 1091 HE2 0.13 0.03 -0.30 -0.04 7.38 7.20 2pbnA1 PHE 1091 HZ 0.20 0.29 -0.11 -0.04 7.32 7.66 2pbnA1 LEU 1092 H 0.22 0.60 -0.12 -0.55 8.37 8.52 2pbnA1 LEU 1092 HA -0.06 -0.00 0.35 -0.75 4.35 3.88 2pbnA1 LEU 1092 HB2 0.25 -0.04 0.09 -0.04 1.64 1.90 2pbnA1 LEU 1092 HB3 0.22 0.05 0.13 -0.04 1.64 2.01 2pbnA1 LEU 1092 HG 0.11 0.04 -0.16 -0.04 1.64 1.59 2pbnA1 LEU 1092 HD13 0.10 0.06 -0.05 -0.04 0.93 1.00 2pbnA1 LEU 1092 HD23 0.42 -0.02 -0.05 -0.04 0.89 1.21 2pbnA1 LYS 1093 H 0.09 0.57 -0.12 -0.55 8.42 8.40 2pbnA1 LYS 1093 HA 0.00 0.03 0.45 -0.75 4.32 4.04 2pbnA1 LYS 1093 HB2 0.06 0.06 0.12 -0.04 1.87 2.07 2pbnA1 LYS 1093 HB3 0.03 -0.00 0.02 -0.04 1.79 1.79 2pbnA1 LYS 1093 HG2 0.00 0.00 0.01 -0.04 1.46 1.43 2pbnA1 LYS 1093 HG3 0.06 0.07 0.07 -0.04 1.46 1.62 2pbnA1 LYS 1093 HD2 0.04 -0.08 -0.12 -0.04 1.69 1.49 2pbnA1 LYS 1093 HD3 0.06 -0.03 -0.11 -0.04 1.68 1.55 2pbnA1 LYS 1093 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2pbnA1 LYS 1093 HE3 -0.00 0.06 -0.06 -0.04 2.99 2.95 2pbnA1 HIS 1094 H 0.09 0.45 -0.29 -0.55 8.41 8.12 2pbnA1 HIS 1094 HA -0.03 0.03 0.45 -0.75 4.63 4.33 2pbnA1 HIS 1094 HB2 0.00 -0.00 0.10 -0.04 3.26 3.33 2pbnA1 HIS 1094 HB3 -0.14 0.17 0.20 -0.04 3.20 3.39 2pbnA1 HIS 1094 HD2 -0.05 0.00 -0.08 -0.04 6.97 6.79 2pbnA1 HIS 1094 HE1 0.03 0.00 -0.02 -0.04 7.75 7.72 2pbnA1 ILE 1095 H -0.30 0.55 -0.01 -0.55 8.25 7.93 2pbnA1 ILE 1095 HA -0.40 0.04 0.54 -0.75 4.18 3.60 2pbnA1 ILE 1095 HB -0.18 -0.05 0.11 -0.04 1.89 1.72 2pbnA1 ILE 1095 HG12 -0.34 0.11 0.13 -0.04 1.49 1.35 2pbnA1 ILE 1095 HG13 -0.14 0.06 -0.11 -0.04 1.21 0.98 2pbnA1 ILE 1095 HG23 -0.63 0.02 0.01 -0.04 0.93 0.29 2pbnA1 ILE 1095 HD13 -0.11 -0.03 -0.09 -0.04 0.88 0.61 2pbnA1 ARG 1096 H -0.10 0.56 -0.23 -0.55 8.46 8.14 2pbnA1 ARG 1096 HA -0.03 0.10 0.48 -0.75 4.34 4.13 2pbnA1 ARG 1096 HB2 -0.03 0.21 0.09 -0.04 1.90 2.13 2pbnA1 ARG 1096 HB3 -0.02 -0.10 -0.03 -0.04 1.80 1.60 2pbnA1 ARG 1096 HG2 -0.02 0.10 0.03 -0.04 1.67 1.74 2pbnA1 ARG 1096 HG3 -0.04 0.00 -0.02 -0.04 1.67 1.57 2pbnA1 ARG 1096 HD2 -0.06 -0.10 0.04 -0.04 3.22 3.06 2pbnA1 ARG 1096 HD3 -0.03 -0.02 0.08 -0.04 3.22 3.21 2pbnA1 THR 1097 H -0.08 0.43 -0.44 -0.55 8.28 7.65 2pbnA1 THR 1097 HA 0.03 0.03 0.60 -0.75 4.39 4.29 2pbnA1 THR 1097 HB -0.03 -0.09 0.10 -0.04 4.32 4.26 2pbnA1 THR 1097 HG23 -0.02 0.02 0.07 -0.04 1.22 1.24 2pbnA1 GLN 1098 H -0.01 0.52 -0.26 -0.55 8.47 8.18 2pbnA1 GLN 1098 HA 0.11 0.06 0.72 -0.75 4.36 4.49 2pbnA1 GLN 1098 HB2 -0.06 0.07 0.22 -0.04 2.15 2.34 2pbnA1 GLN 1098 HB3 -0.00 0.26 0.17 -0.04 2.02 2.41 2pbnA1 GLN 1098 HG2 0.05 0.01 0.01 -0.04 2.40 2.43 2pbnA1 GLN 1098 HG3 -0.09 -0.00 -0.07 -0.04 2.39 2.18 2pbnA1 GLN 1098 HE21 0.13 -0.11 0.03 -0.04 6.97 6.97 2pbnA1 GLN 1098 HE22 0.07 0.06 -0.01 -0.04 7.69 7.77 2pbnA1 ARG 1099 H -0.00 0.39 0.05 -0.55 8.46 8.34 2pbnA1 ARG 1099 HA -0.42 -0.03 0.44 -0.75 4.34 3.58 2pbnA1 ARG 1099 HB2 -0.11 0.11 -0.12 -0.04 1.90 1.74 2pbnA1 ARG 1099 HB3 -0.09 -0.08 -0.03 -0.04 1.80 1.55 2pbnA1 ARG 1099 HG2 -0.13 0.12 -0.17 -0.04 1.67 1.44 2pbnA1 ARG 1099 HG3 -0.22 -0.03 0.08 -0.04 1.67 1.47 2pbnA1 ARG 1099 HD2 -0.09 0.01 -0.00 -0.04 3.22 3.09 2pbnA1 ARG 1099 HD3 -0.06 -0.08 -0.05 -0.04 3.22 2.99 2pbnA1 ASN 1100 H -0.80 0.12 0.07 -0.55 8.53 7.37 2pbnA1 ASN 1100 HA -0.31 0.12 0.32 -0.75 4.76 4.14 2pbnA1 ASN 1100 HB2 -1.18 0.01 0.05 -0.04 2.88 1.72 2pbnA1 ASN 1100 HB3 -0.54 0.02 0.07 -0.04 2.79 2.30 2pbnA1 ASN 1100 HD21 -0.06 0.08 0.03 -0.04 7.03 7.05 2pbnA1 ASN 1100 HD22 -0.17 -0.09 0.09 -0.04 7.74 7.52 2pbnA1 TYR 1101 H -0.27 0.20 0.16 -0.55 8.29 7.83 2pbnA1 TYR 1101 HA 0.00 0.09 0.20 -0.75 4.56 4.09 2pbnA1 TYR 1101 HB2 -0.04 0.07 -0.26 -0.04 3.06 2.79 2pbnA1 TYR 1101 HB3 -0.00 -0.10 0.01 -0.04 2.98 2.85 2pbnA1 TYR 1101 HD2 -0.03 0.05 -0.10 -0.04 7.15 7.03 2pbnA1 TYR 1101 HE2 -0.01 0.15 0.05 -0.04 6.85 7.00 2pbnA1 LEU 1102 H -0.00 0.31 -0.42 -0.55 8.37 7.71 2pbnA1 LEU 1102 HA 0.04 0.08 0.39 -0.75 4.35 4.11 2pbnA1 LEU 1102 HB2 -0.01 0.04 0.01 -0.04 1.64 1.64 2pbnA1 LEU 1102 HB3 0.01 -0.11 -0.05 -0.04 1.64 1.46 2pbnA1 LEU 1102 HG -0.04 0.18 -0.14 -0.04 1.64 1.60 2pbnA1 LEU 1102 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.73 2pbnA1 LEU 1102 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 2pbnA1 VAL 1103 H 0.08 0.30 0.31 -0.55 8.24 8.38 2pbnA1 VAL 1103 HA 0.13 -0.10 0.40 -0.75 4.13 3.82 2pbnA1 VAL 1103 HB 0.28 0.26 0.27 -0.04 2.12 2.90 2pbnA1 VAL 1103 HG13 0.32 -0.03 -0.16 -0.04 0.97 1.05 2pbnA1 VAL 1103 HG23 0.17 -0.03 -0.35 -0.04 0.95 0.70 2pbnA1 GLN 1104 H 0.09 -0.12 0.15 -0.55 8.47 8.05 2pbnA1 GLN 1104 HA 0.22 0.36 0.09 -0.75 4.36 4.28 2pbnA1 GLN 1104 HB2 0.03 -0.05 -0.01 -0.04 2.15 2.09 2pbnA1 GLN 1104 HB3 0.01 -0.14 0.06 -0.04 2.02 1.91 2pbnA1 GLN 1104 HG2 -0.01 -0.02 -0.05 -0.04 2.40 2.27 2pbnA1 GLN 1104 HG3 -0.00 0.12 0.05 -0.04 2.39 2.52 2pbnA1 GLN 1104 HE21 -0.27 -0.02 -0.03 -0.04 6.97 6.61 2pbnA1 GLN 1104 HE22 -0.36 0.08 -0.03 -0.04 7.69 7.34 2pbnA1 THR 1105 H 0.03 -0.02 -0.08 -0.55 8.28 7.67 2pbnA1 THR 1105 HA -0.07 0.37 0.95 -0.75 4.39 4.88 2pbnA1 THR 1105 HB -0.10 0.00 0.11 -0.04 4.32 4.28 2pbnA1 THR 1105 HG23 -0.01 0.04 -0.13 -0.04 1.22 1.08 2pbnA1 GLU 1106 H -0.53 0.27 0.14 -0.55 8.60 7.93 2pbnA1 GLU 1106 HA -1.07 0.14 0.51 -0.75 4.29 3.12 2pbnA1 GLU 1106 HB2 -0.29 0.10 0.12 -0.04 2.09 1.98 2pbnA1 GLU 1106 HB3 -0.20 -0.00 0.08 -0.04 1.99 1.82 2pbnA1 GLU 1106 HG2 -0.15 -0.05 -0.14 -0.04 2.34 1.96 2pbnA1 GLU 1106 HG3 -0.11 0.05 -0.02 -0.04 2.34 2.23 2pbnA1 GLU 1107 H -0.18 0.11 -0.18 -0.55 8.60 7.80 2pbnA1 GLU 1107 HA -0.12 0.13 0.35 -0.75 4.29 3.90 2pbnA1 GLU 1107 HB2 -0.05 -0.05 0.04 -0.04 2.09 1.99 2pbnA1 GLU 1107 HB3 -0.04 0.04 0.00 -0.04 1.99 1.95 2pbnA1 GLU 1107 HG2 -0.04 0.05 0.02 -0.04 2.34 2.33 2pbnA1 GLU 1107 HG3 -0.07 0.07 0.00 -0.04 2.34 2.30 2pbnA1 GLN 1108 H -0.06 0.07 -0.35 -0.55 8.47 7.58 2pbnA1 GLN 1108 HA 0.16 0.07 0.39 -0.75 4.36 4.24 2pbnA1 GLN 1108 HB2 0.06 0.05 0.06 -0.04 2.15 2.28 2pbnA1 GLN 1108 HB3 0.16 0.05 -0.04 -0.04 2.02 2.15 2pbnA1 GLN 1108 HG2 0.20 0.08 -0.06 -0.04 2.40 2.59 2pbnA1 GLN 1108 HG3 0.08 -0.05 -0.06 -0.04 2.39 2.32 2pbnA1 GLN 1108 HE21 -0.06 -0.11 -0.01 -0.04 6.97 6.74 2pbnA1 GLN 1108 HE22 0.06 0.16 -0.08 -0.04 7.69 7.78 2pbnA1 TYR 1109 H -0.02 0.47 -0.16 -0.55 8.29 8.04 2pbnA1 TYR 1109 HA 0.15 0.04 0.42 -0.75 4.56 4.41 2pbnA1 TYR 1109 HB2 -0.02 0.08 0.05 -0.04 3.06 3.14 2pbnA1 TYR 1109 HB3 -0.18 0.09 0.14 -0.04 2.98 3.00 2pbnA1 TYR 1109 HD2 0.22 0.03 -0.08 -0.04 7.15 7.27 2pbnA1 TYR 1109 HE2 0.28 0.01 -0.09 -0.04 6.85 7.00 2pbnA1 ILE 1110 H -0.13 0.63 -0.15 -0.55 8.25 8.05 2pbnA1 ILE 1110 HA -0.77 0.02 0.48 -0.75 4.18 3.16 2pbnA1 ILE 1110 HB -0.30 0.06 0.12 -0.04 1.89 1.74 2pbnA1 ILE 1110 HG12 -2.20 -0.04 -0.00 -0.04 1.49 -0.79 2pbnA1 ILE 1110 HG13 -0.46 0.15 0.03 -0.04 1.21 0.89 2pbnA1 ILE 1110 HG23 -0.56 -0.01 -0.11 -0.04 0.93 0.22 2pbnA1 ILE 1110 HD13 -0.37 -0.01 -0.06 -0.04 0.88 0.39 2pbnA1 PHE 1111 H 0.09 0.60 -0.12 -0.55 8.34 8.36 2pbnA1 PHE 1111 HA -0.05 -0.01 0.38 -0.75 4.62 4.19 2pbnA1 PHE 1111 HB2 -0.05 0.05 0.11 -0.04 3.15 3.22 2pbnA1 PHE 1111 HB3 0.03 0.08 0.18 -0.04 3.06 3.31 2pbnA1 PHE 1111 HD2 -0.00 0.06 -0.10 -0.04 7.28 7.19 2pbnA1 PHE 1111 HE2 -0.06 0.04 -0.20 -0.04 7.38 7.12 2pbnA1 PHE 1111 HZ -0.15 -0.02 -0.02 -0.04 7.32 7.09 2pbnA1 ILE 1112 H 0.10 0.56 -0.28 -0.55 8.25 8.08 2pbnA1 ILE 1112 HA -0.07 0.01 0.34 -0.75 4.18 3.71 2pbnA1 ILE 1112 HB -0.07 0.21 0.12 -0.04 1.89 2.10 2pbnA1 ILE 1112 HG12 0.11 0.00 0.06 -0.04 1.49 1.63 2pbnA1 ILE 1112 HG13 0.18 0.21 0.09 -0.04 1.21 1.65 2pbnA1 ILE 1112 HG23 -0.13 -0.02 -0.17 -0.04 0.93 0.57 2pbnA1 ILE 1112 HD13 0.15 -0.03 -0.05 -0.04 0.88 0.91 2pbnA1 HIS 1113 H 0.11 0.41 -0.24 -0.55 8.41 8.15 2pbnA1 HIS 1113 HA 0.14 0.02 0.47 -0.75 4.63 4.51 2pbnA1 HIS 1113 HB2 -0.01 0.17 0.16 -0.04 3.26 3.55 2pbnA1 HIS 1113 HB3 0.06 -0.03 0.01 -0.04 3.20 3.19 2pbnA1 HIS 1113 HD2 -0.01 0.01 -0.03 -0.04 6.97 6.90 2pbnA1 HIS 1113 HE1 -1.12 -0.01 -0.06 -0.04 7.75 6.51 2pbnA1 ASP 1114 H -0.03 0.58 -0.05 -0.55 8.40 8.34 2pbnA1 ASP 1114 HA 0.02 0.00 0.41 -0.75 4.63 4.31 2pbnA1 ASP 1114 HB2 -0.25 0.11 0.18 -0.04 2.71 2.71 2pbnA1 ASP 1114 HB3 -0.14 0.00 -0.02 -0.04 2.70 2.50 2pbnA1 ALA 1115 H -0.39 0.74 -0.16 -0.55 8.40 8.04 2pbnA1 ALA 1115 HA -0.23 -0.06 0.39 -0.75 4.34 3.69 2pbnA1 ALA 1115 HB3 -0.40 0.03 0.06 -0.04 1.41 1.06 2pbnA1 LEU 1116 H -0.08 0.64 -0.04 -0.55 8.37 8.34 2pbnA1 LEU 1116 HA -0.04 0.05 0.44 -0.75 4.35 4.05 2pbnA1 LEU 1116 HB2 0.17 0.04 0.14 -0.04 1.64 1.94 2pbnA1 LEU 1116 HB3 0.05 -0.03 -0.00 -0.04 1.64 1.62 2pbnA1 LEU 1116 HG -0.09 0.17 0.09 -0.04 1.64 1.77 2pbnA1 LEU 1116 HD13 -0.21 -0.03 -0.07 -0.04 0.93 0.58 2pbnA1 LEU 1116 HD23 -0.13 0.01 -0.03 -0.04 0.89 0.70 2pbnA1 LEU 1117 H 0.06 0.65 -0.17 -0.55 8.37 8.37 2pbnA1 LEU 1117 HA 0.09 0.01 0.43 -0.75 4.35 4.13 2pbnA1 LEU 1117 HB2 0.02 0.01 0.11 -0.04 1.64 1.74 2pbnA1 LEU 1117 HB3 0.02 0.07 0.16 -0.04 1.64 1.85 2pbnA1 LEU 1117 HG 0.00 -0.00 -0.18 -0.04 1.64 1.42 2pbnA1 LEU 1117 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 2pbnA1 LEU 1117 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2pbnA1 GLU 1118 H -0.02 0.47 -0.18 -0.55 8.60 8.33 2pbnA1 GLU 1118 HA -0.00 0.02 0.33 -0.75 4.29 3.89 2pbnA1 GLU 1118 HB2 -0.04 0.08 0.15 -0.04 2.09 2.24 2pbnA1 GLU 1118 HB3 -0.00 -0.06 0.02 -0.04 1.99 1.91 2pbnA1 GLU 1118 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 2pbnA1 GLU 1118 HG3 -0.03 0.26 0.10 -0.04 2.34 2.63 2pbnA1 ALA 1119 H -0.02 0.44 -0.25 -0.55 8.40 8.02 2pbnA1 ALA 1119 HA -0.02 -0.02 0.32 -0.75 4.34 3.87 2pbnA1 ALA 1119 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 2pbnA1 ILE 1120 H 0.02 0.53 -0.10 -0.55 8.25 8.15 2pbnA1 ILE 1120 HA 0.00 0.03 0.36 -0.75 4.18 3.82 2pbnA1 ILE 1120 HB 0.07 0.04 0.17 -0.04 1.89 2.12 2pbnA1 ILE 1120 HG12 0.02 -0.04 0.00 -0.04 1.49 1.43 2pbnA1 ILE 1120 HG13 0.02 0.04 0.03 -0.04 1.21 1.26 2pbnA1 ILE 1120 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.79 2pbnA1 ILE 1120 HD13 0.20 -0.04 -0.13 -0.04 0.88 0.87 2pbnA1 LEU 1121 H 0.01 0.53 -0.17 -0.55 8.37 8.19 2pbnA1 LEU 1121 HA 0.01 0.05 0.47 -0.75 4.35 4.12 2pbnA1 LEU 1121 HB2 0.00 0.04 0.05 -0.04 1.64 1.69 2pbnA1 LEU 1121 HB3 0.00 -0.08 0.06 -0.04 1.64 1.58 2pbnA1 LEU 1121 HG 0.01 0.12 0.04 -0.04 1.64 1.78 2pbnA1 LEU 1121 HD13 -0.00 -0.04 -0.05 -0.04 0.93 0.79 2pbnA1 LEU 1121 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 2pbnA1 GLY 1122 H -0.00 0.29 -0.49 -0.55 8.43 7.68 2pbnA1 GLY 1122 HA2 0.00 -0.01 0.11 -0.51 4.01 3.61 2pbnA1 GLY 1122 HA3 -0.00 0.02 0.16 -0.51 4.01 3.68