============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 10 0.900 10.570 23.804 62.586 -99.200 -91.000 TYR 22 0.840 5.088 8.980 52.375 -99.200 -91.000 PHE 23 1.000 4.982 11.505 47.894 -99.200 -91.000 TYR 25 0.840 13.831 12.452 55.378 -99.200 -91.000 HIS 32 0.900 25.024 7.304 41.915 -99.200 -91.000 HIS 44 0.900 27.316 27.000 46.809 -99.200 -91.000 TYR 48 0.840 30.185 14.031 42.381 -99.200 -91.000 TYR 55 0.840 19.761 10.628 39.826 -99.200 -91.000 PHE 71 1.000 34.916 15.826 50.215 -99.200 -91.000 TYR 79 0.840 22.780 6.518 52.114 -99.200 -91.000 TYR 83 0.840 16.627 20.144 46.245 -99.200 -91.000 TYR 84 0.840 14.262 14.400 41.500 -99.200 -91.000 HIS 85 0.900 9.289 23.433 43.287 -99.200 -91.000 TYR 88 0.840 22.192 22.196 36.193 -99.200 -91.000 TYR 100 0.840 20.788 21.880 50.116 -99.200 -91.000 HIS 106 0.900 35.724 3.625 47.004 -99.200 -91.000 HIS 110 0.900 33.553 1.274 51.006 -99.200 -91.000 PHE 131 1.000 15.176 2.307 64.495 -99.200 -91.000 TYR 147 0.840 16.738 7.104 53.114 -99.200 -91.000 TYR 152 0.840 12.975 0.306 61.945 -99.200 -91.000 TYR 160 0.840 8.675 12.303 58.067 -99.200 -91.000 TYR 167 0.840 5.169 9.175 66.162 -99.200 -91.000 TYR 171 0.840 14.923 16.199 70.029 -99.200 -91.000 PHE 174 1.000 22.662 12.033 63.484 -99.200 -91.000 PHE 182 1.000 25.280 16.705 64.404 -99.200 -91.000 TRP 183 1.040 19.005 20.014 68.288 -99.200 -91.000 TRP6 183 1.020 17.091 21.080 67.412 -99.200 -91.000 PHE 184 1.000 20.779 17.180 61.092 -99.200 -91.000 PHE 186 1.000 13.225 12.570 63.127 -99.200 -91.000 PHE 187 1.000 6.990 16.031 62.226 -99.200 -91.000 PHE 192 1.000 7.842 21.772 53.726 -99.200 -91.000 TYR 197 0.840 13.587 19.020 56.573 -99.200 -91.000 TYR 201 0.840 20.106 15.685 55.561 -99.200 -91.000 TYR 217 0.840 15.345 12.365 73.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uupA1 GLN 1001 HA 0.09 0.00 0.19 -0.75 4.36 3.89 1uupA1 GLN 1001 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.17 1uupA1 GLN 1001 HB3 0.10 0.07 0.10 -0.04 2.02 2.25 1uupA1 GLN 1001 HG2 0.04 0.01 0.07 -0.04 2.40 2.48 1uupA1 GLN 1001 HG3 0.07 -0.13 0.14 -0.04 2.39 2.42 1uupA1 GLN 1001 HE21 0.01 -0.01 0.03 -0.04 6.97 6.95 1uupA1 GLN 1001 HE22 0.02 -0.02 0.03 -0.04 7.69 7.69 1uupA1 GLN 1002 H 0.12 -0.01 0.08 -0.55 8.47 8.11 1uupA1 GLN 1002 HA 0.09 -0.02 0.39 -0.75 4.36 4.07 1uupA1 GLN 1002 HB2 0.06 -0.06 0.11 -0.04 2.15 2.22 1uupA1 GLN 1002 HB3 0.09 -0.01 0.07 -0.04 2.02 2.12 1uupA1 GLN 1002 HG2 0.00 0.24 -0.14 -0.04 2.40 2.46 1uupA1 GLN 1002 HG3 0.01 -0.08 0.05 -0.04 2.39 2.34 1uupA1 GLN 1002 HE21 -0.01 -0.09 -0.05 -0.04 6.97 6.78 1uupA1 GLN 1002 HE22 -0.03 0.24 -0.11 -0.04 7.69 7.74 1uupA1 ASP 1003 H 0.00 -0.01 0.11 -0.55 8.40 7.96 1uupA1 ASP 1003 HA -0.30 0.07 0.26 -0.75 4.63 3.90 1uupA1 ASP 1003 HB2 -0.16 -0.07 0.06 -0.04 2.71 2.50 1uupA1 ASP 1003 HB3 -0.36 0.06 -0.01 -0.04 2.70 2.35 1uupA1 PRO 1004 HA -0.52 0.10 0.36 -0.51 4.44 3.87 1uupA1 PRO 1004 HB2 -1.20 0.02 -0.15 -0.04 2.28 0.91 1uupA1 PRO 1004 HB3 -3.61 0.04 -0.01 -0.04 2.02 -1.60 1uupA1 PRO 1004 HG2 -1.48 -0.01 -0.16 -0.04 2.03 0.34 1uupA1 PRO 1004 HG3 -3.33 -0.00 -0.10 -0.04 2.03 -1.44 1uupA1 PRO 1004 HD2 -1.07 0.04 0.09 -0.04 3.68 2.70 1uupA1 PRO 1004 HD3 -2.56 0.15 0.04 -0.04 3.65 1.24 1uupA1 ASP 1005 H -0.27 0.16 0.08 -0.55 8.40 7.83 1uupA1 ASP 1005 HA -0.18 0.27 0.80 -0.75 4.63 4.77 1uupA1 ASP 1005 HB2 -0.07 0.11 -0.01 -0.04 2.71 2.71 1uupA1 ASP 1005 HB3 -0.06 -0.06 0.07 -0.04 2.70 2.61 1uupA1 PRO 1006 HA -0.10 0.08 0.32 -0.51 4.44 4.24 1uupA1 PRO 1006 HB2 -0.05 -0.01 0.05 -0.04 2.28 2.23 1uupA1 PRO 1006 HB3 -0.04 0.05 0.04 -0.04 2.02 2.02 1uupA1 PRO 1006 HG2 -0.07 0.06 0.05 -0.04 2.03 2.03 1uupA1 PRO 1006 HG3 -0.10 0.06 0.03 -0.04 2.03 1.98 1uupA1 PRO 1006 HD2 -0.09 0.08 0.17 -0.04 3.68 3.80 1uupA1 PRO 1006 HD3 -0.15 0.28 0.18 -0.04 3.65 3.93 1uupA1 SER 1007 H -0.04 0.10 -0.28 -0.55 8.46 7.68 1uupA1 SER 1007 HA 0.00 0.17 0.57 -0.75 4.49 4.48 1uupA1 SER 1007 HB2 0.01 0.03 0.11 -0.04 3.95 4.05 1uupA1 SER 1007 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 1uupA1 GLN 1008 H -0.06 0.64 -0.49 -0.55 8.47 8.02 1uupA1 GLN 1008 HA 0.04 0.14 0.67 -0.75 4.36 4.45 1uupA1 GLN 1008 HB2 -0.01 -0.09 0.04 -0.04 2.15 2.05 1uupA1 GLN 1008 HB3 -0.07 -0.12 0.16 -0.04 2.02 1.94 1uupA1 GLN 1008 HG2 0.17 0.02 0.17 -0.04 2.40 2.72 1uupA1 GLN 1008 HG3 0.09 0.01 0.08 -0.04 2.39 2.52 1uupA1 GLN 1008 HE21 0.30 0.07 -0.01 -0.04 6.97 7.28 1uupA1 GLN 1008 HE22 0.27 -0.00 0.03 -0.04 7.69 7.94 1uupA1 LEU 1009 H -0.02 0.25 -0.37 -0.55 8.37 7.69 1uupA1 LEU 1009 HA -0.06 0.12 0.92 -0.75 4.35 4.57 1uupA1 LEU 1009 HB2 -0.00 0.12 0.04 -0.04 1.64 1.75 1uupA1 LEU 1009 HB3 0.07 -0.01 -0.04 -0.04 1.64 1.62 1uupA1 LEU 1009 HG -0.27 0.05 -0.30 -0.04 1.64 1.08 1uupA1 LEU 1009 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.64 1uupA1 LEU 1009 HD23 -0.28 0.00 -0.09 -0.04 0.89 0.49 1uupA1 HIS 1010 H -0.06 0.11 0.10 -0.55 8.41 8.02 1uupA1 HIS 1010 HA 0.09 0.03 0.40 -0.75 4.63 4.41 1uupA1 HIS 1010 HB2 0.25 -0.05 -0.12 -0.04 3.26 3.30 1uupA1 HIS 1010 HB3 0.13 0.23 -0.20 -0.04 3.20 3.32 1uupA1 HIS 1010 HD2 0.10 0.01 -0.20 -0.04 6.97 6.84 1uupA1 HIS 1010 HE1 0.12 -0.03 0.01 -0.04 7.75 7.80 1uupA1 ARG 1011 H 0.12 0.12 0.16 -0.55 8.46 8.30 1uupA1 ARG 1011 HA 0.00 0.48 1.00 -0.75 4.34 5.06 1uupA1 ARG 1011 HB2 0.02 -0.05 0.19 -0.04 1.90 2.02 1uupA1 ARG 1011 HB3 -0.02 -0.10 0.09 -0.04 1.80 1.73 1uupA1 ARG 1011 HG2 0.04 0.03 -0.07 -0.04 1.67 1.62 1uupA1 ARG 1011 HG3 0.07 0.14 -0.08 -0.04 1.67 1.75 1uupA1 ARG 1011 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 1uupA1 ARG 1011 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 1uupA1 SER 1012 H -0.45 0.69 0.30 -0.55 8.46 8.45 1uupA1 SER 1012 HA -0.36 0.05 0.39 -0.75 4.49 3.82 1uupA1 SER 1012 HB2 -0.53 -0.08 0.12 -0.04 3.95 3.42 1uupA1 SER 1012 HB3 -2.37 0.05 0.10 -0.04 3.93 1.67 1uupA1 SER 1013 H -0.13 0.09 -0.22 -0.55 8.46 7.65 1uupA1 SER 1013 HA -0.06 0.08 0.40 -0.75 4.49 4.16 1uupA1 SER 1013 HB2 -0.03 0.02 0.08 -0.04 3.95 3.97 1uupA1 SER 1013 HB3 -0.05 -0.01 0.08 -0.04 3.93 3.91 1uupA1 LEU 1014 H -0.04 0.37 -0.38 -0.55 8.37 7.77 1uupA1 LEU 1014 HA -0.00 0.14 0.71 -0.75 4.35 4.44 1uupA1 LEU 1014 HB2 0.00 0.12 0.13 -0.04 1.64 1.85 1uupA1 LEU 1014 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 1uupA1 LEU 1014 HG 0.01 -0.02 0.04 -0.04 1.64 1.63 1uupA1 LEU 1014 HD13 -0.00 -0.00 -0.17 -0.04 0.93 0.72 1uupA1 LEU 1014 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 1uupA1 VAL 1015 H -0.03 0.23 -0.19 -0.55 8.24 7.70 1uupA1 VAL 1015 HA 0.05 0.05 0.46 -0.75 4.13 3.93 1uupA1 VAL 1015 HB 0.01 -0.00 0.08 -0.04 2.12 2.16 1uupA1 VAL 1015 HG13 0.08 0.01 -0.27 -0.04 0.97 0.74 1uupA1 VAL 1015 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.77 1uupA1 LYS 1016 H 0.14 0.65 0.31 -0.55 8.42 8.97 1uupA1 LYS 1016 HA 0.06 0.07 0.79 -0.75 4.32 4.49 1uupA1 LYS 1016 HB2 0.07 0.03 0.18 -0.04 1.87 2.11 1uupA1 LYS 1016 HB3 0.04 -0.07 0.06 -0.04 1.79 1.78 1uupA1 LYS 1016 HG2 0.05 0.15 -0.04 -0.04 1.46 1.57 1uupA1 LYS 1016 HG3 0.03 -0.06 -0.00 -0.04 1.46 1.39 1uupA1 LYS 1016 HD2 0.02 -0.07 0.02 -0.04 1.69 1.63 1uupA1 LYS 1016 HD3 0.03 0.05 -0.02 -0.04 1.68 1.71 1uupA1 LYS 1016 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1uupA1 LYS 1016 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.92 1uupA1 ASN 1017 H 0.07 0.16 0.15 -0.55 8.53 8.37 1uupA1 ASN 1017 HA 0.08 -0.01 0.36 -0.75 4.76 4.44 1uupA1 ASN 1017 HB2 0.01 0.28 0.18 -0.04 2.88 3.31 1uupA1 ASN 1017 HB3 0.04 -0.09 0.20 -0.04 2.79 2.90 1uupA1 ASN 1017 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.93 1uupA1 ASN 1017 HD22 -0.06 0.08 -0.10 -0.04 7.74 7.63 1uupA1 LEU 1018 H 0.11 0.22 -0.09 -0.55 8.37 8.06 1uupA1 LEU 1018 HA 0.19 0.13 0.34 -0.75 4.35 4.26 1uupA1 LEU 1018 HB2 0.08 0.14 -0.00 -0.04 1.64 1.81 1uupA1 LEU 1018 HB3 0.09 0.07 -0.03 -0.04 1.64 1.72 1uupA1 LEU 1018 HG 0.18 -0.01 0.01 -0.04 1.64 1.78 1uupA1 LEU 1018 HD13 0.15 -0.01 0.07 -0.04 0.93 1.10 1uupA1 LEU 1018 HD23 0.08 0.03 0.07 -0.04 0.89 1.03 1uupA1 GLN 1019 H 0.11 0.05 -0.30 -0.55 8.47 7.79 1uupA1 GLN 1019 HA 0.07 0.21 0.48 -0.75 4.36 4.37 1uupA1 GLN 1019 HB2 0.10 0.00 0.12 -0.04 2.15 2.33 1uupA1 GLN 1019 HB3 0.05 0.03 -0.02 -0.04 2.02 2.04 1uupA1 GLN 1019 HG2 0.31 0.04 -0.32 -0.04 2.40 2.40 1uupA1 GLN 1019 HG3 0.29 0.04 -0.07 -0.04 2.39 2.62 1uupA1 GLN 1019 HE21 0.06 -0.03 0.04 -0.04 6.97 7.00 1uupA1 GLN 1019 HE22 0.09 0.04 -0.02 -0.04 7.69 7.76 1uupA1 ASN 1020 H 0.23 0.48 -0.59 -0.55 8.53 8.10 1uupA1 ASN 1020 HA 0.34 0.04 0.48 -0.75 4.76 4.86 1uupA1 ASN 1020 HB2 0.25 0.26 0.11 -0.04 2.88 3.46 1uupA1 ASN 1020 HB3 0.15 -0.10 0.01 -0.04 2.79 2.81 1uupA1 ASN 1020 HD21 -0.08 -0.05 0.06 -0.04 7.03 6.92 1uupA1 ASN 1020 HD22 -0.15 0.16 0.11 -0.04 7.74 7.82 1uupA1 ILE 1021 H 0.14 0.54 -0.10 -0.55 8.25 8.29 1uupA1 ILE 1021 HA 0.01 0.06 0.57 -0.75 4.18 4.06 1uupA1 ILE 1021 HB -0.24 0.14 0.17 -0.04 1.89 1.92 1uupA1 ILE 1021 HG12 -0.07 -0.06 0.01 -0.04 1.49 1.33 1uupA1 ILE 1021 HG13 -0.40 0.06 0.04 -0.04 1.21 0.87 1uupA1 ILE 1021 HG23 -0.62 0.02 -0.08 -0.04 0.93 0.22 1uupA1 ILE 1021 HD13 -0.52 -0.01 -0.06 -0.04 0.88 0.25 1uupA1 TYR 1022 H 0.05 0.29 -0.08 -0.55 8.29 8.00 1uupA1 TYR 1022 HA -0.12 0.04 0.28 -0.75 4.56 4.00 1uupA1 TYR 1022 HB2 -0.07 0.08 0.12 -0.04 3.06 3.15 1uupA1 TYR 1022 HB3 -0.25 0.10 0.22 -0.04 2.98 3.01 1uupA1 TYR 1022 HD2 -0.76 -0.02 -0.29 -0.04 7.15 6.04 1uupA1 TYR 1022 HE2 -0.27 0.07 -0.17 -0.04 6.85 6.44 1uupA1 PHE 1023 H 0.11 0.51 -0.13 -0.55 8.34 8.27 1uupA1 PHE 1023 HA -0.19 -0.00 0.33 -0.75 4.62 4.00 1uupA1 PHE 1023 HB2 0.08 0.06 0.06 -0.04 3.15 3.31 1uupA1 PHE 1023 HB3 0.05 -0.02 0.02 -0.04 3.06 3.07 1uupA1 PHE 1023 HD2 0.12 0.06 -0.00 -0.04 7.28 7.42 1uupA1 PHE 1023 HE2 0.15 -0.04 -0.03 -0.04 7.38 7.41 1uupA1 PHE 1023 HZ 0.11 -0.01 0.00 -0.04 7.32 7.38 1uupA1 LEU 1024 H 0.08 0.24 -0.61 -0.55 8.37 7.53 1uupA1 LEU 1024 HA 0.03 0.06 0.42 -0.75 4.35 4.10 1uupA1 LEU 1024 HB2 -0.11 0.21 0.15 -0.04 1.64 1.85 1uupA1 LEU 1024 HB3 -0.31 -0.06 -0.04 -0.04 1.64 1.19 1uupA1 LEU 1024 HG 0.12 0.28 0.15 -0.04 1.64 2.16 1uupA1 LEU 1024 HD13 0.14 -0.05 -0.00 -0.04 0.93 0.98 1uupA1 LEU 1024 HD23 0.13 -0.05 -0.04 -0.04 0.89 0.90 1uupA1 TYR 1025 H 0.07 0.37 -0.11 -0.55 8.29 8.07 1uupA1 TYR 1025 HA 0.39 0.18 0.75 -0.75 4.56 5.13 1uupA1 TYR 1025 HB2 0.15 0.03 -0.04 -0.04 3.06 3.16 1uupA1 TYR 1025 HB3 0.11 -0.07 -0.07 -0.04 2.98 2.91 1uupA1 TYR 1025 HD2 0.11 0.11 -0.01 -0.04 7.15 7.32 1uupA1 TYR 1025 HE2 0.28 -0.04 -0.10 -0.04 6.85 6.95 1uupA1 GLU 1026 H -0.12 0.35 -0.12 -0.55 8.60 8.17 1uupA1 GLU 1026 HA -0.03 0.07 0.60 -0.75 4.29 4.17 1uupA1 GLU 1026 HB2 -0.87 -0.04 -0.06 -0.04 2.09 1.08 1uupA1 GLU 1026 HB3 -0.59 -0.06 -0.00 -0.04 1.99 1.30 1uupA1 GLU 1026 HG2 -0.19 -0.08 -0.12 -0.04 2.34 1.91 1uupA1 GLU 1026 HG3 -0.06 -0.01 -0.33 -0.04 2.34 1.90 1uupA1 GLY 1027 H 0.03 0.26 -0.09 -0.55 8.43 8.09 1uupA1 GLY 1027 HA2 0.07 -0.03 0.39 -0.51 4.01 3.93 1uupA1 GLY 1027 HA3 0.08 0.02 0.30 -0.51 4.01 3.90 1uupA1 ASP 1028 H 0.05 -0.02 0.12 -0.55 8.40 8.01 1uupA1 ASP 1028 HA 0.07 0.13 0.42 -0.75 4.63 4.49 1uupA1 ASP 1028 HB2 0.00 -0.08 0.11 -0.04 2.71 2.70 1uupA1 ASP 1028 HB3 -0.04 0.13 0.07 -0.04 2.70 2.82 1uupA1 PRO 1029 HA -0.41 0.13 0.60 -0.51 4.44 4.25 1uupA1 PRO 1029 HB2 -0.73 -0.03 -0.01 -0.04 2.28 1.47 1uupA1 PRO 1029 HB3 -1.30 0.04 0.02 -0.04 2.02 0.75 1uupA1 PRO 1029 HG2 -0.46 -0.03 -0.12 -0.04 2.03 1.37 1uupA1 PRO 1029 HG3 -0.19 0.01 -0.01 -0.04 2.03 1.80 1uupA1 PRO 1029 HD2 -0.07 0.01 0.19 -0.04 3.68 3.78 1uupA1 PRO 1029 HD3 -0.10 0.22 0.15 -0.04 3.65 3.87 1uupA1 VAL 1030 H -0.28 0.57 0.28 -0.55 8.24 8.25 1uupA1 VAL 1030 HA -0.10 0.18 0.78 -0.75 4.13 4.23 1uupA1 VAL 1030 HB -0.16 -0.07 0.03 -0.04 2.12 1.89 1uupA1 VAL 1030 HG13 0.10 -0.01 -0.32 -0.04 0.97 0.70 1uupA1 VAL 1030 HG23 -0.12 0.01 -0.14 -0.04 0.95 0.66 1uupA1 THR 1031 H -0.33 0.27 0.09 -0.55 8.28 7.76 1uupA1 THR 1031 HA -0.23 0.31 0.87 -0.75 4.39 4.59 1uupA1 THR 1031 HB -0.19 0.01 0.01 -0.04 4.32 4.12 1uupA1 THR 1031 HG23 -0.73 -0.01 -0.26 -0.04 1.22 0.18 1uupA1 HIS 1032 H -0.05 0.36 0.27 -0.55 8.41 8.45 1uupA1 HIS 1032 HA -0.03 0.11 0.71 -0.75 4.63 4.66 1uupA1 HIS 1032 HB2 -0.09 -0.02 -0.11 -0.04 3.26 3.00 1uupA1 HIS 1032 HB3 -0.04 -0.01 -0.09 -0.04 3.20 3.02 1uupA1 HIS 1032 HD2 -0.07 -0.05 -0.51 -0.04 6.97 6.30 1uupA1 HIS 1032 HE1 0.01 0.38 0.02 -0.04 7.75 8.12 1uupA1 GLU 1033 H 0.03 0.11 0.11 -0.55 8.60 8.30 1uupA1 GLU 1033 HA 0.04 0.17 0.86 -0.75 4.29 4.61 1uupA1 GLU 1033 HB2 -0.03 -0.02 0.18 -0.04 2.09 2.18 1uupA1 GLU 1033 HB3 -0.11 0.04 0.01 -0.04 1.99 1.89 1uupA1 GLU 1033 HG2 0.03 -0.02 -0.08 -0.04 2.34 2.23 1uupA1 GLU 1033 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 1uupA1 ASN 1034 H -0.08 0.09 0.05 -0.55 8.53 8.05 1uupA1 ASN 1034 HA -0.18 0.26 0.93 -0.75 4.76 5.01 1uupA1 ASN 1034 HB2 -0.31 -0.05 0.04 -0.04 2.88 2.51 1uupA1 ASN 1034 HB3 -0.10 0.01 0.24 -0.04 2.79 2.90 1uupA1 ASN 1034 HD21 0.07 -0.02 -0.02 -0.04 7.03 7.02 1uupA1 ASN 1034 HD22 -0.08 -0.01 0.00 -0.04 7.74 7.61 1uupA1 VAL 1035 H 0.04 0.63 0.10 -0.55 8.24 8.46 1uupA1 VAL 1035 HA 0.06 0.20 1.05 -0.75 4.13 4.69 1uupA1 VAL 1035 HB 0.19 0.04 -0.13 -0.04 2.12 2.18 1uupA1 VAL 1035 HG13 0.03 -0.04 -0.31 -0.04 0.97 0.61 1uupA1 VAL 1035 HG23 -0.01 0.02 -0.25 -0.04 0.95 0.67 1uupA1 LYS 1036 H 0.09 0.18 0.17 -0.55 8.42 8.30 1uupA1 LYS 1036 HA 0.16 0.42 1.00 -0.75 4.32 5.14 1uupA1 LYS 1036 HB2 0.06 -0.11 -0.13 -0.04 1.87 1.66 1uupA1 LYS 1036 HB3 0.02 -0.06 0.09 -0.04 1.79 1.80 1uupA1 LYS 1036 HG2 -0.02 0.28 -0.02 -0.04 1.46 1.67 1uupA1 LYS 1036 HG3 0.04 0.10 0.06 -0.04 1.46 1.62 1uupA1 LYS 1036 HD2 0.01 -0.07 -0.04 -0.04 1.69 1.56 1uupA1 LYS 1036 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1uupA1 LYS 1036 HE2 0.05 0.08 -0.66 -0.04 2.99 2.42 1uupA1 LYS 1036 HE3 0.05 -0.09 -0.26 -0.04 2.99 2.65 1uupA1 SER 1037 H -0.13 0.26 0.19 -0.55 8.46 8.24 1uupA1 SER 1037 HA -1.28 -0.06 0.40 -0.75 4.49 2.80 1uupA1 SER 1037 HB2 -0.48 -0.04 0.14 -0.04 3.95 3.54 1uupA1 SER 1037 HB3 -0.48 -0.03 0.10 -0.04 3.93 3.48 1uupA1 VAL 1038 H -0.29 0.55 0.48 -0.55 8.24 8.43 1uupA1 VAL 1038 HA -0.09 0.25 1.03 -0.75 4.13 4.57 1uupA1 VAL 1038 HB -0.08 -0.10 0.05 -0.04 2.12 1.95 1uupA1 VAL 1038 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.73 1uupA1 VAL 1038 HG23 -0.05 0.04 0.00 -0.04 0.95 0.90 1uupA1 ASP 1039 H -0.12 0.21 0.26 -0.55 8.40 8.21 1uupA1 ASP 1039 HA -0.04 0.26 0.79 -0.75 4.63 4.89 1uupA1 ASP 1039 HB2 -0.02 0.02 -0.19 -0.04 2.71 2.48 1uupA1 ASP 1039 HB3 0.01 -0.08 -0.06 -0.04 2.70 2.53 1uupA1 GLN 1040 H -0.01 0.25 0.02 -0.55 8.47 8.18 1uupA1 GLN 1040 HA -0.01 -0.09 0.43 -0.75 4.36 3.92 1uupA1 GLN 1040 HB2 -0.03 0.17 -0.15 -0.04 2.15 2.11 1uupA1 GLN 1040 HB3 -0.02 -0.03 -0.13 -0.04 2.02 1.79 1uupA1 GLN 1040 HG2 -0.02 -0.09 -0.59 -0.04 2.40 1.65 1uupA1 GLN 1040 HG3 0.00 0.24 -0.04 -0.04 2.39 2.56 1uupA1 GLN 1040 HE21 0.02 -0.09 -0.00 -0.04 6.97 6.86 1uupA1 GLN 1040 HE22 0.03 0.42 0.05 -0.04 7.69 8.15 1uupA1 LEU 1041 H -0.03 0.07 -0.03 -0.55 8.37 7.83 1uupA1 LEU 1041 HA -0.08 0.12 0.51 -0.75 4.35 4.16 1uupA1 LEU 1041 HB2 -0.21 -0.01 0.03 -0.04 1.64 1.40 1uupA1 LEU 1041 HB3 -0.12 -0.11 0.12 -0.04 1.64 1.49 1uupA1 LEU 1041 HG -0.15 -0.00 -0.17 -0.04 1.64 1.28 1uupA1 LEU 1041 HD13 -0.16 0.02 -0.02 -0.04 0.93 0.73 1uupA1 LEU 1041 HD23 -0.44 0.01 -0.06 -0.04 0.89 0.35 1uupA1 LEU 1042 H -0.06 0.04 0.06 -0.55 8.37 7.86 1uupA1 LEU 1042 HA -0.12 0.25 0.79 -0.75 4.35 4.52 1uupA1 LEU 1042 HB2 -0.27 -0.04 0.01 -0.04 1.64 1.29 1uupA1 LEU 1042 HB3 -0.41 -0.04 0.09 -0.04 1.64 1.23 1uupA1 LEU 1042 HG -0.11 -0.05 -0.12 -0.04 1.64 1.32 1uupA1 LEU 1042 HD13 -0.07 0.02 -0.03 -0.04 0.93 0.80 1uupA1 LEU 1042 HD23 -0.11 0.05 -0.06 -0.04 0.89 0.73 1uupA1 SER 1043 H -0.15 0.17 0.12 -0.55 8.46 8.05 1uupA1 SER 1043 HA -0.03 0.19 0.33 -0.75 4.49 4.23 1uupA1 SER 1043 HB2 -0.07 -0.05 0.08 -0.04 3.95 3.88 1uupA1 SER 1043 HB3 -0.02 0.01 0.12 -0.04 3.93 4.00 1uupA1 HIS 1044 H -0.26 0.01 -0.42 -0.55 8.41 7.20 1uupA1 HIS 1044 HA 0.03 0.23 0.49 -0.75 4.63 4.63 1uupA1 HIS 1044 HB2 0.04 0.08 -0.19 -0.04 3.26 3.16 1uupA1 HIS 1044 HB3 0.02 -0.13 -0.17 -0.04 3.20 2.88 1uupA1 HIS 1044 HD2 0.02 0.01 -0.04 -0.04 6.97 6.92 1uupA1 HIS 1044 HE1 -0.00 0.01 -0.08 -0.04 7.75 7.64 1uupA1 ASP 1045 H 0.12 0.45 -0.25 -0.55 8.40 8.18 1uupA1 ASP 1045 HA 0.10 0.25 1.16 -0.75 4.63 5.39 1uupA1 ASP 1045 HB2 0.05 0.13 0.01 -0.04 2.71 2.86 1uupA1 ASP 1045 HB3 0.22 -0.07 -0.10 -0.04 2.70 2.71 1uupA1 LEU 1046 H 0.06 0.54 0.32 -0.55 8.37 8.75 1uupA1 LEU 1046 HA -0.01 0.21 0.83 -0.75 4.35 4.63 1uupA1 LEU 1046 HB2 0.18 -0.04 0.05 -0.04 1.64 1.78 1uupA1 LEU 1046 HB3 -0.09 0.04 0.00 -0.04 1.64 1.55 1uupA1 LEU 1046 HG 0.09 -0.07 -0.37 -0.04 1.64 1.26 1uupA1 LEU 1046 HD13 0.18 0.03 -0.11 -0.04 0.93 0.98 1uupA1 LEU 1046 HD23 -0.00 0.05 0.07 -0.04 0.89 0.97 1uupA1 ILE 1047 H -0.09 0.64 0.20 -0.55 8.25 8.45 1uupA1 ILE 1047 HA 0.06 0.28 1.05 -0.75 4.18 4.81 1uupA1 ILE 1047 HB -0.01 -0.13 -0.14 -0.04 1.89 1.57 1uupA1 ILE 1047 HG12 0.15 0.06 -0.15 -0.04 1.49 1.50 1uupA1 ILE 1047 HG13 0.04 -0.10 -0.31 -0.04 1.21 0.79 1uupA1 ILE 1047 HG23 0.02 0.00 -0.25 -0.04 0.93 0.67 1uupA1 ILE 1047 HD13 0.13 -0.01 -0.20 -0.04 0.88 0.76 1uupA1 TYR 1048 H 0.15 0.85 0.39 -0.55 8.29 9.13 1uupA1 TYR 1048 HA -0.03 0.14 1.03 -0.75 4.56 4.94 1uupA1 TYR 1048 HB2 -0.09 0.01 0.01 -0.04 3.06 2.95 1uupA1 TYR 1048 HB3 -0.09 0.01 -0.18 -0.04 2.98 2.68 1uupA1 TYR 1048 HD2 -0.04 0.04 -0.35 -0.04 7.15 6.76 1uupA1 TYR 1048 HE2 -0.01 0.09 -0.29 -0.04 6.85 6.59 1uupA1 ASN 1049 H 0.03 0.27 0.05 -0.55 8.53 8.34 1uupA1 ASN 1049 HA 0.00 0.22 0.94 -0.75 4.76 5.18 1uupA1 ASN 1049 HB2 -0.02 -0.05 0.07 -0.04 2.88 2.84 1uupA1 ASN 1049 HB3 -0.01 0.02 0.25 -0.04 2.79 3.01 1uupA1 ASN 1049 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.97 1uupA1 ASN 1049 HD22 -0.01 -0.01 0.08 -0.04 7.74 7.75 1uupA1 VAL 1050 H -0.00 0.30 -0.16 -0.55 8.24 7.83 1uupA1 VAL 1050 HA -0.08 0.17 0.69 -0.75 4.13 4.16 1uupA1 VAL 1050 HB -0.76 0.05 -0.01 -0.04 2.12 1.35 1uupA1 VAL 1050 HG13 -0.16 -0.02 -0.32 -0.04 0.97 0.43 1uupA1 VAL 1050 HG23 -0.40 -0.02 -0.36 -0.04 0.95 0.13 1uupA1 SER 1051 H -0.03 0.22 0.13 -0.55 8.46 8.23 1uupA1 SER 1051 HA -0.34 0.11 0.62 -0.75 4.49 4.13 1uupA1 SER 1051 HB2 -0.23 0.26 0.33 -0.04 3.95 4.27 1uupA1 SER 1051 HB3 -0.09 -0.02 -0.10 -0.04 3.93 3.67 1uupA1 GLY 1052 H -0.85 0.84 0.32 -0.55 8.43 8.19 1uupA1 GLY 1052 HA2 -0.19 0.06 0.45 -0.51 4.01 3.82 1uupA1 GLY 1052 HA3 -0.37 0.06 0.35 -0.51 4.01 3.54 1uupA1 PRO 1053 HA -0.08 0.05 0.54 -0.51 4.44 4.44 1uupA1 PRO 1053 HB2 -0.00 0.04 0.04 -0.04 2.28 2.31 1uupA1 PRO 1053 HB3 -0.03 0.02 0.12 -0.04 2.02 2.08 1uupA1 PRO 1053 HG2 -0.01 0.06 0.09 -0.04 2.03 2.13 1uupA1 PRO 1053 HG3 -0.04 0.04 0.08 -0.04 2.03 2.06 1uupA1 PRO 1053 HD2 0.00 0.14 0.20 -0.04 3.68 3.98 1uupA1 PRO 1053 HD3 -0.06 0.12 0.21 -0.04 3.65 3.88 1uupA1 ASN 1054 H -0.05 0.10 0.14 -0.55 8.53 8.18 1uupA1 ASN 1054 HA -0.03 -0.03 0.38 -0.75 4.76 4.33 1uupA1 ASN 1054 HB2 0.11 0.29 0.02 -0.04 2.88 3.26 1uupA1 ASN 1054 HB3 -0.15 -0.05 0.03 -0.04 2.79 2.58 1uupA1 ASN 1054 HD21 -0.10 -0.02 -0.08 -0.04 7.03 6.79 1uupA1 ASN 1054 HD22 -0.24 0.02 -0.10 -0.04 7.74 7.37 1uupA1 TYR 1055 H -0.15 0.38 -0.70 -0.55 8.29 7.26 1uupA1 TYR 1055 HA 0.02 0.18 0.79 -0.75 4.56 4.80 1uupA1 TYR 1055 HB2 0.04 0.05 -0.05 -0.04 3.06 3.06 1uupA1 TYR 1055 HB3 0.21 0.02 -0.46 -0.04 2.98 2.72 1uupA1 TYR 1055 HD2 0.07 0.03 -0.32 -0.04 7.15 6.89 1uupA1 TYR 1055 HE2 0.00 0.03 -0.38 -0.04 6.85 6.47 1uupA1 ASP 1056 H 0.12 0.46 0.33 -0.55 8.40 8.76 1uupA1 ASP 1056 HA -0.08 0.10 0.91 -0.75 4.63 4.81 1uupA1 ASP 1056 HB2 -0.03 -0.01 0.11 -0.04 2.71 2.74 1uupA1 ASP 1056 HB3 -0.05 0.02 -0.09 -0.04 2.70 2.53 1uupA1 LYS 1057 H 0.23 0.21 0.24 -0.55 8.42 8.55 1uupA1 LYS 1057 HA 0.04 0.25 0.86 -0.75 4.32 4.72 1uupA1 LYS 1057 HB2 -0.04 -0.06 -0.24 -0.04 1.87 1.49 1uupA1 LYS 1057 HB3 -0.09 -0.12 -0.01 -0.04 1.79 1.53 1uupA1 LYS 1057 HG2 -0.03 -0.06 -0.06 -0.04 1.46 1.27 1uupA1 LYS 1057 HG3 -0.02 0.13 0.10 -0.04 1.46 1.63 1uupA1 LYS 1057 HD2 -0.15 -0.11 -0.07 -0.04 1.69 1.31 1uupA1 LYS 1057 HD3 -0.08 -0.03 -0.08 -0.04 1.68 1.45 1uupA1 LYS 1057 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.86 1uupA1 LYS 1057 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.88 1uupA1 LEU 1058 H 0.04 0.59 0.29 -0.55 8.37 8.74 1uupA1 LEU 1058 HA -0.18 0.18 1.11 -0.75 4.35 4.70 1uupA1 LEU 1058 HB2 -0.19 0.03 -0.25 -0.04 1.64 1.19 1uupA1 LEU 1058 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.50 1uupA1 LEU 1058 HG -0.12 -0.01 -0.45 -0.04 1.64 1.02 1uupA1 LEU 1058 HD13 -0.35 0.03 -0.28 -0.04 0.93 0.28 1uupA1 LEU 1058 HD23 -0.14 0.00 -0.29 -0.04 0.89 0.42 1uupA1 LYS 1059 H -0.14 0.69 0.32 -0.55 8.42 8.74 1uupA1 LYS 1059 HA 0.04 0.24 1.15 -0.75 4.32 5.00 1uupA1 LYS 1059 HB2 0.10 -0.08 -0.05 -0.04 1.87 1.80 1uupA1 LYS 1059 HB3 -0.06 0.05 0.12 -0.04 1.79 1.87 1uupA1 LYS 1059 HG2 -0.05 0.04 -0.32 -0.04 1.46 1.09 1uupA1 LYS 1059 HG3 0.01 -0.04 -0.15 -0.04 1.46 1.25 1uupA1 LYS 1059 HD2 -0.08 -0.12 -0.10 -0.04 1.69 1.35 1uupA1 LYS 1059 HD3 -0.02 -0.04 -0.11 -0.04 1.68 1.48 1uupA1 LYS 1059 HE2 -0.16 0.02 -0.09 -0.04 2.99 2.73 1uupA1 LYS 1059 HE3 -0.07 0.02 -0.14 -0.04 2.99 2.76 1uupA1 THR 1060 H 0.05 0.67 0.32 -0.55 8.28 8.77 1uupA1 THR 1060 HA -0.11 0.35 1.03 -0.75 4.39 4.90 1uupA1 THR 1060 HB -0.06 -0.01 -0.19 -0.04 4.32 4.01 1uupA1 THR 1060 HG23 0.11 0.02 -0.01 -0.04 1.22 1.30 1uupA1 GLU 1061 H -0.16 0.52 0.33 -0.55 8.60 8.74 1uupA1 GLU 1061 HA -0.03 0.06 0.87 -0.75 4.29 4.44 1uupA1 GLU 1061 HB2 -0.40 0.05 0.22 -0.04 2.09 1.92 1uupA1 GLU 1061 HB3 -0.02 0.08 0.06 -0.04 1.99 2.07 1uupA1 GLU 1061 HG2 -0.10 -0.04 -0.05 -0.04 2.34 2.11 1uupA1 GLU 1061 HG3 -0.11 -0.04 -0.10 -0.04 2.34 2.06 1uupA1 LEU 1062 H 0.02 0.56 0.30 -0.55 8.37 8.70 1uupA1 LEU 1062 HA 0.05 0.13 0.83 -0.75 4.35 4.60 1uupA1 LEU 1062 HB2 0.09 0.14 0.06 -0.04 1.64 1.89 1uupA1 LEU 1062 HB3 0.09 -0.21 0.15 -0.04 1.64 1.63 1uupA1 LEU 1062 HG 0.04 -0.02 -0.27 -0.04 1.64 1.35 1uupA1 LEU 1062 HD13 0.12 0.02 -0.19 -0.04 0.93 0.83 1uupA1 LEU 1062 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 1uupA1 LYS 1063 H 0.06 0.06 0.18 -0.55 8.42 8.16 1uupA1 LYS 1063 HA 0.00 0.14 0.44 -0.75 4.32 4.15 1uupA1 LYS 1063 HB2 0.02 0.13 0.19 -0.04 1.87 2.17 1uupA1 LYS 1063 HB3 0.05 -0.13 0.17 -0.04 1.79 1.83 1uupA1 LYS 1063 HG2 0.02 -0.08 -0.22 -0.04 1.46 1.14 1uupA1 LYS 1063 HG3 -0.00 0.02 0.04 -0.04 1.46 1.47 1uupA1 LYS 1063 HD2 -0.00 0.07 0.08 -0.04 1.69 1.80 1uupA1 LYS 1063 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1uupA1 LYS 1063 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1uupA1 LYS 1063 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1uupA1 ASN 1064 H 0.07 0.11 0.09 -0.55 8.53 8.26 1uupA1 ASN 1064 HA 0.12 0.19 0.49 -0.75 4.76 4.81 1uupA1 ASN 1064 HB2 0.05 -0.13 0.17 -0.04 2.88 2.93 1uupA1 ASN 1064 HB3 0.05 0.28 -0.07 -0.04 2.79 3.00 1uupA1 ASN 1064 HD21 0.02 0.05 -0.05 -0.04 7.03 7.01 1uupA1 ASN 1064 HD22 0.02 0.11 -0.06 -0.04 7.74 7.77 1uupA1 GLN 1065 H 0.07 0.20 0.11 -0.55 8.47 8.30 1uupA1 GLN 1065 HA 0.07 0.37 0.25 -0.75 4.36 4.28 1uupA1 GLN 1065 HB2 0.02 -0.01 0.08 -0.04 2.15 2.20 1uupA1 GLN 1065 HB3 0.03 -0.04 0.11 -0.04 2.02 2.08 1uupA1 GLN 1065 HG2 0.02 0.02 -0.11 -0.04 2.40 2.28 1uupA1 GLN 1065 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 1uupA1 GLN 1065 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 1uupA1 GLN 1065 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.67 1uupA1 GLU 1066 H 0.04 0.07 -0.16 -0.55 8.60 8.00 1uupA1 GLU 1066 HA 0.02 0.11 0.36 -0.75 4.29 4.02 1uupA1 GLU 1066 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 1uupA1 GLU 1066 HB3 0.02 -0.05 0.05 -0.04 1.99 1.96 1uupA1 GLU 1066 HG2 0.01 0.03 -0.51 -0.04 2.34 1.83 1uupA1 GLU 1066 HG3 -0.01 0.03 -0.05 -0.04 2.34 2.27 1uupA1 MET 1067 H 0.06 0.07 -0.25 -0.55 8.47 7.80 1uupA1 MET 1067 HA 0.07 0.12 0.50 -0.75 4.52 4.45 1uupA1 MET 1067 HB2 0.09 0.01 0.12 -0.04 2.15 2.33 1uupA1 MET 1067 HB3 0.11 -0.08 0.16 -0.04 2.03 2.19 1uupA1 MET 1067 HG2 0.22 0.01 -0.09 -0.04 2.63 2.73 1uupA1 MET 1067 HG3 0.40 0.04 0.07 -0.04 2.56 3.03 1uupA1 MET 1067 HE3 0.06 -0.24 0.04 -0.04 2.10 1.93 1uupA1 ALA 1068 H 0.10 0.40 -0.14 -0.55 8.40 8.22 1uupA1 ALA 1068 HA 0.19 0.04 0.43 -0.75 4.34 4.24 1uupA1 ALA 1068 HB3 0.09 0.07 -0.00 -0.04 1.41 1.53 1uupA1 THR 1069 H 0.05 0.47 -0.01 -0.55 8.28 8.24 1uupA1 THR 1069 HA 0.03 0.06 0.48 -0.75 4.39 4.21 1uupA1 THR 1069 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 1uupA1 THR 1069 HG23 0.02 0.08 0.08 -0.04 1.22 1.36 1uupA1 LEU 1070 H 0.01 0.17 -0.69 -0.55 8.37 7.32 1uupA1 LEU 1070 HA -0.12 0.04 0.43 -0.75 4.35 3.95 1uupA1 LEU 1070 HB2 -0.14 0.06 0.13 -0.04 1.64 1.65 1uupA1 LEU 1070 HB3 -0.26 0.17 0.14 -0.04 1.64 1.65 1uupA1 LEU 1070 HG -0.86 0.00 -0.24 -0.04 1.64 0.50 1uupA1 LEU 1070 HD13 -0.19 -0.01 0.06 -0.04 0.93 0.76 1uupA1 LEU 1070 HD23 -0.31 -0.02 -0.01 -0.04 0.89 0.50 1uupA1 PHE 1071 H 0.17 0.32 -0.21 -0.55 8.34 8.07 1uupA1 PHE 1071 HA 0.05 0.16 0.78 -0.75 4.62 4.85 1uupA1 PHE 1071 HB2 0.08 0.07 -0.01 -0.04 3.15 3.25 1uupA1 PHE 1071 HB3 0.11 -0.03 -0.02 -0.04 3.06 3.08 1uupA1 PHE 1071 HD2 0.05 0.14 -0.06 -0.04 7.28 7.37 1uupA1 PHE 1071 HE2 0.03 -0.09 -0.06 -0.04 7.38 7.21 1uupA1 PHE 1071 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 1uupA1 LYS 1072 H 0.12 0.35 -0.12 -0.55 8.42 8.21 1uupA1 LYS 1072 HA 0.06 -0.02 0.34 -0.75 4.32 3.93 1uupA1 LYS 1072 HB2 0.04 0.07 0.07 -0.04 1.87 2.01 1uupA1 LYS 1072 HB3 0.03 0.01 0.11 -0.04 1.79 1.89 1uupA1 LYS 1072 HG2 0.00 0.03 -0.32 -0.04 1.46 1.13 1uupA1 LYS 1072 HG3 -0.01 -0.01 -0.06 -0.04 1.46 1.34 1uupA1 LYS 1072 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 1uupA1 LYS 1072 HD3 -0.01 -0.01 -0.09 -0.04 1.68 1.53 1uupA1 LYS 1072 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 1uupA1 LYS 1072 HE3 0.01 0.02 -0.10 -0.04 2.99 2.88 1uupA1 ASP 1073 H 0.04 0.16 -0.31 -0.55 8.40 7.74 1uupA1 ASP 1073 HA 0.03 0.21 0.78 -0.75 4.63 4.89 1uupA1 ASP 1073 HB2 0.01 -0.03 0.01 -0.04 2.71 2.65 1uupA1 ASP 1073 HB3 0.02 0.01 0.07 -0.04 2.70 2.75 1uupA1 LYS 1074 H 0.12 0.71 -0.33 -0.55 8.42 8.37 1uupA1 LYS 1074 HA 0.09 0.14 0.99 -0.75 4.32 4.78 1uupA1 LYS 1074 HB2 0.25 0.06 0.02 -0.04 1.87 2.17 1uupA1 LYS 1074 HB3 0.16 -0.07 0.01 -0.04 1.79 1.86 1uupA1 LYS 1074 HG2 0.05 -0.09 -0.27 -0.04 1.46 1.12 1uupA1 LYS 1074 HG3 0.02 0.06 0.05 -0.04 1.46 1.55 1uupA1 LYS 1074 HD2 0.05 -0.08 0.03 -0.04 1.69 1.65 1uupA1 LYS 1074 HD3 0.04 0.08 -0.06 -0.04 1.68 1.69 1uupA1 LYS 1074 HE2 -0.01 -0.07 0.00 -0.04 2.99 2.87 1uupA1 LYS 1074 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1uupA1 ASN 1075 H 0.12 0.11 0.16 -0.55 8.53 8.37 1uupA1 ASN 1075 HA 0.12 0.21 0.44 -0.75 4.76 4.78 1uupA1 ASN 1075 HB2 0.14 -0.11 0.20 -0.04 2.88 3.07 1uupA1 ASN 1075 HB3 0.09 -0.01 -0.03 -0.04 2.79 2.81 1uupA1 ASN 1075 HD21 0.06 0.04 -0.02 -0.04 7.03 7.07 1uupA1 ASN 1075 HD22 0.09 -0.06 0.06 -0.04 7.74 7.79 1uupA1 VAL 1076 H 0.14 0.69 0.33 -0.55 8.24 8.84 1uupA1 VAL 1076 HA 0.16 -0.11 1.21 -0.75 4.13 4.65 1uupA1 VAL 1076 HB -0.00 0.12 0.11 -0.04 2.12 2.31 1uupA1 VAL 1076 HG13 0.24 -0.00 -0.35 -0.04 0.97 0.82 1uupA1 VAL 1076 HG23 -0.01 0.05 -0.20 -0.04 0.95 0.74 1uupA1 ASP 1077 H 0.05 0.68 0.38 -0.55 8.40 8.96 1uupA1 ASP 1077 HA 0.04 0.41 1.13 -0.75 4.63 5.45 1uupA1 ASP 1077 HB2 0.06 -0.06 0.06 -0.04 2.71 2.73 1uupA1 ASP 1077 HB3 0.09 -0.02 0.08 -0.04 2.70 2.81 1uupA1 ILE 1078 H 0.00 0.52 0.41 -0.55 8.25 8.63 1uupA1 ILE 1078 HA -0.09 0.38 1.09 -0.75 4.18 4.81 1uupA1 ILE 1078 HB -0.01 -0.17 0.01 -0.04 1.89 1.69 1uupA1 ILE 1078 HG12 -0.26 0.01 -0.43 -0.04 1.49 0.76 1uupA1 ILE 1078 HG13 -0.46 -0.06 -0.24 -0.04 1.21 0.41 1uupA1 ILE 1078 HG23 -0.12 0.04 -0.20 -0.04 0.93 0.61 1uupA1 ILE 1078 HD13 -0.36 0.09 -0.16 -0.04 0.88 0.40 1uupA1 TYR 1079 H 0.00 0.51 0.13 -0.55 8.29 8.39 1uupA1 TYR 1079 HA -0.08 0.23 0.60 -0.75 4.56 4.56 1uupA1 TYR 1079 HB2 -0.03 0.02 -0.17 -0.04 3.06 2.84 1uupA1 TYR 1079 HB3 -0.05 -0.14 0.14 -0.04 2.98 2.89 1uupA1 TYR 1079 HD2 -0.03 -0.02 -0.21 -0.04 7.15 6.85 1uupA1 TYR 1079 HE2 0.07 0.01 -0.04 -0.04 6.85 6.85 1uupA1 GLY 1080 H -0.20 0.50 0.23 -0.55 8.43 8.42 1uupA1 GLY 1080 HA2 -0.03 0.12 0.74 -0.51 4.01 4.33 1uupA1 GLY 1080 HA3 -0.06 0.06 0.23 -0.51 4.01 3.73 1uupA1 VAL 1081 H -0.01 0.17 0.13 -0.55 8.24 7.99 1uupA1 VAL 1081 HA -0.14 0.19 0.83 -0.75 4.13 4.25 1uupA1 VAL 1081 HB 0.20 -0.07 0.19 -0.04 2.12 2.39 1uupA1 VAL 1081 HG13 -0.18 0.08 -0.11 -0.04 0.97 0.72 1uupA1 VAL 1081 HG23 0.08 0.00 -0.06 -0.04 0.95 0.93 1uupA1 GLU 1082 H -0.11 0.21 0.11 -0.55 8.60 8.26 1uupA1 GLU 1082 HA -0.14 0.34 0.76 -0.75 4.29 4.49 1uupA1 GLU 1082 HB2 -0.47 -0.09 -0.07 -0.04 2.09 1.42 1uupA1 GLU 1082 HB3 -0.24 -0.04 -0.07 -0.04 1.99 1.60 1uupA1 GLU 1082 HG2 -0.17 -0.02 -0.42 -0.04 2.34 1.69 1uupA1 GLU 1082 HG3 -0.30 -0.04 -0.16 -0.04 2.34 1.80 1uupA1 TYR 1083 H -0.49 0.66 0.42 -0.55 8.29 8.33 1uupA1 TYR 1083 HA -0.01 0.16 0.81 -0.75 4.56 4.76 1uupA1 TYR 1083 HB2 0.07 -0.17 0.05 -0.04 3.06 2.98 1uupA1 TYR 1083 HB3 0.04 0.11 -0.19 -0.04 2.98 2.89 1uupA1 TYR 1083 HD2 0.03 0.01 -0.29 -0.04 7.15 6.86 1uupA1 TYR 1083 HE2 -0.15 0.14 -0.31 -0.04 6.85 6.49 1uupA1 TYR 1084 H 0.38 0.00 0.16 -0.55 8.29 8.28 1uupA1 TYR 1084 HA -0.07 0.24 1.01 -0.75 4.56 4.99 1uupA1 TYR 1084 HB2 0.06 -0.03 0.05 -0.04 3.06 3.09 1uupA1 TYR 1084 HB3 0.02 0.03 0.05 -0.04 2.98 3.04 1uupA1 TYR 1084 HD2 0.01 0.04 -0.03 -0.04 7.15 7.13 1uupA1 TYR 1084 HE2 0.04 0.07 -0.22 -0.04 6.85 6.70 1uupA1 HIS 1085 H 0.39 -0.01 0.12 -0.55 8.41 8.37 1uupA1 HIS 1085 HA 0.12 0.04 0.43 -0.75 4.63 4.47 1uupA1 HIS 1085 HB2 0.09 0.03 0.16 -0.04 3.26 3.50 1uupA1 HIS 1085 HB3 0.10 -0.07 0.16 -0.04 3.20 3.34 1uupA1 HIS 1085 HD2 0.04 0.01 0.04 -0.04 6.97 7.02 1uupA1 HIS 1085 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.70 1uupA1 LEU 1086 H -0.15 0.11 0.20 -0.55 8.37 7.98 1uupA1 LEU 1086 HA -0.10 -0.02 0.27 -0.75 4.35 3.75 1uupA1 LEU 1086 HB2 -0.03 0.17 0.29 -0.04 1.64 2.03 1uupA1 LEU 1086 HB3 -0.08 0.00 0.13 -0.04 1.64 1.66 1uupA1 LEU 1086 HG -1.22 -0.14 -0.45 -0.04 1.64 -0.21 1uupA1 LEU 1086 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1uupA1 LEU 1086 HD23 -0.26 0.01 -0.01 -0.04 0.89 0.59 1uupA1 CYS 1087 H 0.05 0.11 -0.09 -0.55 8.50 8.02 1uupA1 CYS 1087 HA 0.04 0.20 0.64 -0.75 4.58 4.70 1uupA1 CYS 1087 HB2 -0.18 0.00 -0.20 -0.04 2.97 2.55 1uupA1 CYS 1087 HB3 -0.00 -0.01 0.12 -0.04 2.97 3.04 1uupA1 TYR 1088 H 0.11 0.20 -0.01 -0.55 8.29 8.04 1uupA1 TYR 1088 HA -0.03 0.18 0.76 -0.75 4.56 4.71 1uupA1 TYR 1088 HB2 -0.08 0.05 -0.17 -0.04 3.06 2.82 1uupA1 TYR 1088 HB3 -0.04 -0.02 0.13 -0.04 2.98 3.00 1uupA1 TYR 1088 HD2 -0.04 -0.04 -0.33 -0.04 7.15 6.71 1uupA1 TYR 1088 HE2 -0.02 -0.02 -0.16 -0.04 6.85 6.60 1uupA1 LEU 1089 H 0.01 0.28 -0.08 -0.55 8.37 8.03 1uupA1 LEU 1089 HA 0.10 0.12 0.88 -0.75 4.35 4.69 1uupA1 LEU 1089 HB2 0.00 0.05 0.15 -0.04 1.64 1.80 1uupA1 LEU 1089 HB3 0.02 0.03 0.05 -0.04 1.64 1.70 1uupA1 LEU 1089 HG 0.02 -0.09 -0.31 -0.04 1.64 1.23 1uupA1 LEU 1089 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 1uupA1 LEU 1089 HD23 0.02 0.01 -0.04 -0.04 0.89 0.85 1uupA1 CYS 1090 H 0.18 0.17 0.10 -0.55 8.50 8.40 1uupA1 CYS 1090 HA 0.06 0.20 0.57 -0.75 4.58 4.66 1uupA1 CYS 1090 HB2 0.53 -0.04 -0.15 -0.04 2.97 3.27 1uupA1 CYS 1090 HB3 0.14 0.05 0.10 -0.04 2.97 3.22 1uupA1 GLU 1091 H 0.06 0.09 0.11 -0.55 8.60 8.32 1uupA1 GLU 1091 HA 0.02 0.02 0.29 -0.75 4.29 3.86 1uupA1 GLU 1091 HB2 0.02 0.05 0.20 -0.04 2.09 2.31 1uupA1 GLU 1091 HB3 0.02 -0.00 0.08 -0.04 1.99 2.05 1uupA1 GLU 1091 HG2 0.03 0.25 -0.66 -0.04 2.34 1.92 1uupA1 GLU 1091 HG3 0.02 0.03 -0.10 -0.04 2.34 2.25 1uupA1 ASN 1092 H 0.04 -0.12 -0.55 -0.55 8.53 7.35 1uupA1 ASN 1092 HA -0.00 0.16 0.66 -0.75 4.76 4.82 1uupA1 ASN 1092 HB2 0.02 -0.03 0.14 -0.04 2.88 2.97 1uupA1 ASN 1092 HB3 0.03 0.13 -0.08 -0.04 2.79 2.83 1uupA1 ASN 1092 HD21 0.13 -0.05 -0.09 -0.04 7.03 6.98 1uupA1 ASN 1092 HD22 0.05 0.01 -0.02 -0.04 7.74 7.73 1uupA1 ALA 1093 H -0.05 0.01 -0.16 -0.55 8.40 7.64 1uupA1 ALA 1093 HA -0.16 0.12 0.45 -0.75 4.34 4.00 1uupA1 ALA 1093 HB3 -0.64 0.04 -0.04 -0.04 1.41 0.73 1uupA1 GLU 1094 H -0.08 0.22 0.04 -0.55 8.60 8.24 1uupA1 GLU 1094 HA -0.03 0.23 1.02 -0.75 4.29 4.75 1uupA1 GLU 1094 HB2 -0.02 0.06 0.00 -0.04 2.09 2.09 1uupA1 GLU 1094 HB3 -0.01 0.05 0.17 -0.04 1.99 2.15 1uupA1 GLU 1094 HG2 -0.02 -0.11 -0.31 -0.04 2.34 1.87 1uupA1 GLU 1094 HG3 -0.03 0.02 -0.15 -0.04 2.34 2.15 1uupA1 ARG 1095 H -0.08 0.02 -0.10 -0.55 8.46 7.74 1uupA1 ARG 1095 HA 0.04 0.32 0.83 -0.75 4.34 4.77 1uupA1 ARG 1095 HB2 -0.01 -0.09 0.05 -0.04 1.90 1.82 1uupA1 ARG 1095 HB3 0.04 -0.03 0.22 -0.04 1.80 1.99 1uupA1 ARG 1095 HG2 0.01 0.16 0.08 -0.04 1.67 1.88 1uupA1 ARG 1095 HG3 -0.01 0.01 -0.41 -0.04 1.67 1.22 1uupA1 ARG 1095 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.13 1uupA1 ARG 1095 HD3 -0.02 -0.05 -0.09 -0.04 3.22 3.02 1uupA1 SER 1096 H -0.02 0.13 -0.07 -0.55 8.46 7.95 1uupA1 SER 1096 HA -0.02 0.32 0.96 -0.75 4.49 5.00 1uupA1 SER 1096 HB2 -0.06 -0.05 0.00 -0.04 3.95 3.80 1uupA1 SER 1096 HB3 -0.08 0.08 0.02 -0.04 3.93 3.91 1uupA1 ALA 1097 H -0.21 0.48 0.46 -0.55 8.40 8.59 1uupA1 ALA 1097 HA -0.64 0.20 0.82 -0.75 4.34 3.97 1uupA1 ALA 1097 HB3 -0.77 -0.00 -0.06 -0.04 1.41 0.53 1uupA1 CYS 1098 H -0.80 0.46 0.29 -0.55 8.50 7.90 1uupA1 CYS 1098 HA -0.40 0.30 1.13 -0.75 4.58 4.85 1uupA1 CYS 1098 HB2 -1.53 0.04 0.03 -0.04 2.97 1.47 1uupA1 CYS 1098 HB3 -0.85 0.06 -0.03 -0.04 2.97 2.11 1uupA1 ILE 1099 H -0.28 0.62 0.34 -0.55 8.25 8.38 1uupA1 ILE 1099 HA -0.01 0.28 0.78 -0.75 4.18 4.48 1uupA1 ILE 1099 HB -0.02 0.01 -0.06 -0.04 1.89 1.79 1uupA1 ILE 1099 HG12 -0.17 -0.06 -0.28 -0.04 1.49 0.93 1uupA1 ILE 1099 HG13 -0.11 -0.06 -0.36 -0.04 1.21 0.65 1uupA1 ILE 1099 HG23 -0.16 0.00 -0.64 -0.04 0.93 0.09 1uupA1 ILE 1099 HD13 -0.11 0.04 -0.28 -0.04 0.88 0.49 1uupA1 TYR 1100 H 0.25 0.23 0.14 -0.55 8.29 8.36 1uupA1 TYR 1100 HA 0.02 0.10 0.94 -0.75 4.56 4.87 1uupA1 TYR 1100 HB2 0.13 0.03 0.05 -0.04 3.06 3.23 1uupA1 TYR 1100 HB3 0.05 -0.04 -0.19 -0.04 2.98 2.75 1uupA1 TYR 1100 HD2 0.06 0.06 -0.04 -0.04 7.15 7.19 1uupA1 TYR 1100 HE2 -0.06 0.05 -0.01 -0.04 6.85 6.80 1uupA1 GLY 1101 H 0.11 0.66 0.11 -0.55 8.43 8.76 1uupA1 GLY 1101 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 1uupA1 GLY 1101 HA3 0.06 0.11 0.42 -0.51 4.01 4.09 1uupA1 GLY 1102 H -0.01 0.05 0.25 -0.55 8.43 8.18 1uupA1 GLY 1102 HA2 -0.04 -0.07 0.40 -0.51 4.01 3.79 1uupA1 GLY 1102 HA3 -0.04 0.14 0.44 -0.51 4.01 4.04 1uupA1 VAL 1103 H -0.13 0.04 -0.12 -0.55 8.24 7.48 1uupA1 VAL 1103 HA -0.19 0.40 1.11 -0.75 4.13 4.70 1uupA1 VAL 1103 HB -0.56 -0.07 -0.05 -0.04 2.12 1.39 1uupA1 VAL 1103 HG13 -0.68 0.01 -0.20 -0.04 0.97 0.07 1uupA1 VAL 1103 HG23 -0.20 0.03 -0.34 -0.04 0.95 0.40 1uupA1 THR 1104 H -0.13 0.53 0.30 -0.55 8.28 8.43 1uupA1 THR 1104 HA 0.04 0.10 0.73 -0.75 4.39 4.51 1uupA1 THR 1104 HB 0.02 0.11 0.05 -0.04 4.32 4.45 1uupA1 THR 1104 HG23 -0.00 0.01 -0.18 -0.04 1.22 1.00 1uupA1 ASN 1105 H 0.22 0.12 0.14 -0.55 8.53 8.47 1uupA1 ASN 1105 HA 0.21 0.09 0.54 -0.75 4.76 4.85 1uupA1 ASN 1105 HB2 0.10 0.02 0.10 -0.04 2.88 3.06 1uupA1 ASN 1105 HB3 0.11 -0.00 0.05 -0.04 2.79 2.91 1uupA1 ASN 1105 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 1uupA1 ASN 1105 HD22 0.11 -0.00 0.06 -0.04 7.74 7.86 1uupA1 HIS 1106 H 0.22 0.61 0.49 -0.55 8.41 9.19 1uupA1 HIS 1106 HA 0.09 0.08 0.43 -0.75 4.63 4.48 1uupA1 HIS 1106 HB2 0.10 0.16 -0.14 -0.04 3.26 3.34 1uupA1 HIS 1106 HB3 0.09 0.02 0.05 -0.04 3.20 3.33 1uupA1 HIS 1106 HD2 0.07 -0.02 -0.10 -0.04 6.97 6.88 1uupA1 HIS 1106 HE1 -0.12 -0.01 -0.09 -0.04 7.75 7.49 1uupA1 GLU 1107 H 0.10 0.12 0.06 -0.55 8.60 8.34 1uupA1 GLU 1107 HA -0.17 -0.04 0.39 -0.75 4.29 3.71 1uupA1 GLY 1108 H -0.08 0.10 0.21 -0.55 8.43 8.11 1uupA1 GLY 1108 HA2 -0.01 0.01 0.40 -0.51 4.01 3.89 1uupA1 GLY 1108 HA3 -0.02 0.05 0.38 -0.51 4.01 3.91 1uupA1 ASN 1109 H -0.09 0.42 -0.27 -0.55 8.53 8.05 1uupA1 ASN 1109 HA -0.06 0.13 0.88 -0.75 4.76 4.95 1uupA1 ASN 1109 HB2 -0.05 0.15 -0.05 -0.04 2.88 2.89 1uupA1 ASN 1109 HB3 -0.18 0.10 0.07 -0.04 2.79 2.74 1uupA1 ASN 1109 HD21 -0.06 0.33 0.14 -0.04 7.03 7.40 1uupA1 ASN 1109 HD22 -0.10 0.08 0.03 -0.04 7.74 7.70 1uupA1 HIS 1110 H 0.03 0.00 -0.18 -0.55 8.41 7.72 1uupA1 HIS 1110 HA 0.00 0.36 1.04 -0.75 4.63 5.29 1uupA1 HIS 1110 HB2 -0.04 -0.09 0.06 -0.04 3.26 3.15 1uupA1 HIS 1110 HB3 0.01 0.10 -0.08 -0.04 3.20 3.19 1uupA1 HIS 1110 HD2 -0.26 0.03 -0.03 -0.04 6.97 6.66 1uupA1 HIS 1110 HE1 0.10 -0.03 -0.08 -0.04 7.75 7.69 1uupA1 LEU 1111 H 0.08 0.60 0.27 -0.55 8.37 8.78 1uupA1 LEU 1111 HA 0.03 0.06 0.72 -0.75 4.35 4.41 1uupA1 LEU 1111 HB2 0.04 -0.02 -0.01 -0.04 1.64 1.62 1uupA1 LEU 1111 HB3 0.02 0.08 0.01 -0.04 1.64 1.71 1uupA1 LEU 1111 HG -0.00 -0.05 -0.32 -0.04 1.64 1.22 1uupA1 LEU 1111 HD13 0.00 -0.02 -0.36 -0.04 0.93 0.51 1uupA1 LEU 1111 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1uupA1 GLU 1112 H 0.03 0.13 0.14 -0.55 8.60 8.35 1uupA1 GLU 1112 HA 0.03 0.08 0.43 -0.75 4.29 4.09 1uupA1 GLU 1112 HB2 0.02 0.01 0.07 -0.04 2.09 2.14 1uupA1 GLU 1112 HB3 0.02 -0.00 0.10 -0.04 1.99 2.06 1uupA1 GLU 1112 HG2 0.02 -0.01 0.09 -0.04 2.34 2.39 1uupA1 GLU 1112 HG3 0.02 0.04 -0.06 -0.04 2.34 2.29 1uupA1 ILE 1113 H 0.02 0.07 -0.12 -0.55 8.25 7.67 1uupA1 ILE 1113 HA 0.02 0.23 0.87 -0.75 4.18 4.54 1uupA1 ILE 1113 HB 0.01 -0.05 0.03 -0.04 1.89 1.84 1uupA1 ILE 1113 HG12 0.01 0.09 -0.11 -0.04 1.49 1.44 1uupA1 ILE 1113 HG13 0.01 -0.14 -0.25 -0.04 1.21 0.79 1uupA1 ILE 1113 HG23 0.01 0.06 -0.04 -0.04 0.93 0.93 1uupA1 ILE 1113 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.81 1uupA1 PRO 1114 HA 0.03 0.14 0.49 -0.51 4.44 4.59 1uupA1 PRO 1114 HB2 0.02 -0.02 -0.07 -0.04 2.28 2.17 1uupA1 PRO 1114 HB3 0.03 -0.01 -0.10 -0.04 2.02 1.90 1uupA1 PRO 1114 HG2 0.03 0.02 -0.01 -0.04 2.03 2.02 1uupA1 PRO 1114 HG3 0.04 0.04 -0.06 -0.04 2.03 2.01 1uupA1 PRO 1114 HD2 0.02 0.07 0.16 -0.04 3.68 3.88 1uupA1 PRO 1114 HD3 0.03 0.22 0.12 -0.04 3.65 3.98 1uupA1 LYS 1115 H 0.01 0.54 0.31 -0.55 8.42 8.72 1uupA1 LYS 1115 HA -0.00 0.11 0.79 -0.75 4.32 4.47 1uupA1 LYS 1115 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 1uupA1 LYS 1115 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 1uupA1 LYS 1115 HG2 -0.00 -0.06 -0.03 -0.04 1.46 1.33 1uupA1 LYS 1115 HG3 -0.01 -0.03 -0.23 -0.04 1.46 1.15 1uupA1 LYS 1115 HD2 -0.01 0.15 -0.11 -0.04 1.69 1.68 1uupA1 LYS 1115 HD3 -0.01 -0.11 0.12 -0.04 1.68 1.64 1uupA1 LYS 1115 HE2 -0.01 0.00 0.13 -0.04 2.99 3.07 1uupA1 LYS 1115 HE3 -0.01 0.01 0.10 -0.04 2.99 3.04 1uupA1 LYS 1116 H -0.01 0.14 0.18 -0.55 8.42 8.17 1uupA1 LYS 1116 HA -0.02 0.30 0.84 -0.75 4.32 4.68 1uupA1 LYS 1116 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.89 1uupA1 LYS 1116 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.69 1uupA1 LYS 1116 HG2 -0.01 0.02 -0.10 -0.04 1.46 1.33 1uupA1 LYS 1116 HG3 -0.00 0.04 -0.06 -0.04 1.46 1.40 1uupA1 LYS 1116 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1uupA1 LYS 1116 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 1uupA1 LYS 1116 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1uupA1 LYS 1116 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1uupA1 ILE 1117 H -0.06 0.59 0.39 -0.55 8.25 8.62 1uupA1 ILE 1117 HA -0.06 0.19 0.89 -0.75 4.18 4.45 1uupA1 ILE 1117 HB -0.06 -0.09 -0.01 -0.04 1.89 1.69 1uupA1 ILE 1117 HG12 -0.03 0.18 -0.09 -0.04 1.49 1.51 1uupA1 ILE 1117 HG13 -0.03 -0.00 -0.57 -0.04 1.21 0.57 1uupA1 ILE 1117 HG23 -0.07 0.01 -0.18 -0.04 0.93 0.65 1uupA1 ILE 1117 HD13 -0.00 -0.04 -0.12 -0.04 0.88 0.68 1uupA1 VAL 1118 H -0.10 0.21 0.11 -0.55 8.24 7.91 1uupA1 VAL 1118 HA -0.20 0.08 0.62 -0.75 4.13 3.88 1uupA1 VAL 1118 HB -0.12 0.01 0.14 -0.04 2.12 2.11 1uupA1 VAL 1118 HG13 -0.14 -0.00 -0.22 -0.04 0.97 0.56 1uupA1 VAL 1118 HG23 -0.08 0.01 -0.05 -0.04 0.95 0.78 1uupA1 VAL 1119 H -0.49 0.52 0.29 -0.55 8.24 8.01 1uupA1 VAL 1119 HA -0.33 0.16 0.75 -0.75 4.13 3.95 1uupA1 VAL 1119 HB -1.44 0.13 0.19 -0.04 2.12 0.95 1uupA1 VAL 1119 HG13 -0.38 -0.02 -0.24 -0.04 0.97 0.29 1uupA1 VAL 1119 HG23 -0.36 0.00 -0.12 -0.04 0.95 0.43 1uupA1 LYS 1120 H -0.27 0.47 0.31 -0.55 8.42 8.38 1uupA1 LYS 1120 HA -0.19 0.17 0.98 -0.75 4.32 4.53 1uupA1 LYS 1120 HB2 -0.21 -0.00 0.21 -0.04 1.87 1.83 1uupA1 LYS 1120 HB3 -0.17 -0.01 0.03 -0.04 1.79 1.60 1uupA1 LYS 1120 HG2 -0.13 -0.02 -0.08 -0.04 1.46 1.19 1uupA1 LYS 1120 HG3 -0.16 0.07 -0.06 -0.04 1.46 1.26 1uupA1 LYS 1120 HD2 -0.11 0.00 0.01 -0.04 1.69 1.55 1uupA1 LYS 1120 HD3 -0.09 -0.01 -0.01 -0.04 1.68 1.52 1uupA1 LYS 1120 HE2 -0.08 -0.02 -0.04 -0.04 2.99 2.80 1uupA1 LYS 1120 HE3 -0.09 0.03 -0.01 -0.04 2.99 2.88 1uupA1 VAL 1121 H -0.11 0.92 0.42 -0.55 8.24 8.92 1uupA1 VAL 1121 HA -0.27 0.22 1.27 -0.75 4.13 4.60 1uupA1 VAL 1121 HB -0.00 -0.05 0.03 -0.04 2.12 2.05 1uupA1 VAL 1121 HG13 -0.11 -0.02 -0.21 -0.04 0.97 0.59 1uupA1 VAL 1121 HG23 0.12 0.03 -0.26 -0.04 0.95 0.80 1uupA1 SER 1122 H -0.35 0.73 0.38 -0.55 8.46 8.68 1uupA1 SER 1122 HA -0.09 0.20 0.95 -0.75 4.49 4.80 1uupA1 SER 1122 HB2 -0.14 -0.03 0.11 -0.04 3.95 3.86 1uupA1 SER 1122 HB3 0.00 -0.08 -0.35 -0.04 3.93 3.46 1uupA1 ILE 1123 H -0.02 0.70 0.16 -0.55 8.25 8.55 1uupA1 ILE 1123 HA 0.00 0.23 0.89 -0.75 4.18 4.55 1uupA1 ILE 1123 HB 0.03 0.03 0.13 -0.04 1.89 2.05 1uupA1 ILE 1123 HG12 -0.08 0.05 -0.24 -0.04 1.49 1.17 1uupA1 ILE 1123 HG13 -0.03 -0.05 -0.44 -0.04 1.21 0.65 1uupA1 ILE 1123 HG23 0.15 -0.01 -0.13 -0.04 0.93 0.90 1uupA1 ILE 1123 HD13 0.08 0.02 -0.11 -0.04 0.88 0.82 1uupA1 ASP 1124 H 0.05 0.69 0.33 -0.55 8.40 8.92 1uupA1 ASP 1124 HA 0.04 0.03 0.42 -0.75 4.63 4.37 1uupA1 ASP 1124 HB2 0.03 0.20 0.17 -0.04 2.71 3.08 1uupA1 ASP 1124 HB3 0.03 0.01 0.24 -0.04 2.70 2.95 1uupA1 GLY 1125 H 0.05 0.10 -0.18 -0.55 8.43 7.85 1uupA1 GLY 1125 HA2 0.04 0.00 0.27 -0.51 4.01 3.82 1uupA1 GLY 1125 HA3 0.02 0.14 0.44 -0.51 4.01 4.10 1uupA1 ILE 1126 H 0.02 0.43 -0.68 -0.55 8.25 7.47 1uupA1 ILE 1126 HA 0.00 0.14 0.81 -0.75 4.18 4.38 1uupA1 ILE 1126 HB 0.01 0.05 0.13 -0.04 1.89 2.04 1uupA1 ILE 1126 HG12 0.01 0.17 0.04 -0.04 1.49 1.67 1uupA1 ILE 1126 HG13 0.01 -0.02 0.02 -0.04 1.21 1.18 1uupA1 ILE 1126 HG23 -0.00 -0.00 -0.17 -0.04 0.93 0.72 1uupA1 ILE 1126 HD13 0.00 0.00 -0.14 -0.04 0.88 0.71 1uupA1 GLN 1127 H -0.02 0.22 0.12 -0.55 8.47 8.25 1uupA1 GLN 1127 HA -0.07 0.14 0.57 -0.75 4.36 4.24 1uupA1 GLN 1127 HB2 -0.05 0.01 0.06 -0.04 2.15 2.12 1uupA1 GLN 1127 HB3 -0.04 -0.01 0.22 -0.04 2.02 2.16 1uupA1 GLN 1127 HG2 -0.07 -0.03 -0.08 -0.04 2.40 2.18 1uupA1 GLN 1127 HG3 -0.13 0.03 -0.17 -0.04 2.39 2.08 1uupA1 GLN 1127 HE21 -0.06 0.01 -0.02 -0.04 6.97 6.85 1uupA1 GLN 1127 HE22 -0.08 0.00 -0.05 -0.04 7.69 7.52 1uupA1 SER 1128 H -0.03 0.34 0.29 -0.55 8.46 8.51 1uupA1 SER 1128 HA -0.01 0.18 0.89 -0.75 4.49 4.79 1uupA1 SER 1128 HB2 0.01 -0.02 0.19 -0.04 3.95 4.09 1uupA1 SER 1128 HB3 -0.00 -0.04 -0.10 -0.04 3.93 3.74 1uupA1 LEU 1129 H -0.03 0.25 -0.05 -0.55 8.37 7.99 1uupA1 LEU 1129 HA 0.04 0.09 0.65 -0.75 4.35 4.37 1uupA1 LEU 1129 HB2 0.03 0.12 -0.26 -0.04 1.64 1.49 1uupA1 LEU 1129 HB3 0.03 -0.07 -0.01 -0.04 1.64 1.54 1uupA1 LEU 1129 HG 0.25 -0.01 -0.34 -0.04 1.64 1.50 1uupA1 LEU 1129 HD13 0.10 -0.01 0.03 -0.04 0.93 1.02 1uupA1 LEU 1129 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.78 1uupA1 SER 1130 H 0.06 0.27 0.18 -0.55 8.46 8.41 1uupA1 SER 1130 HA -0.09 0.37 1.06 -0.75 4.49 5.08 1uupA1 SER 1130 HB2 -0.05 -0.02 -0.12 -0.04 3.95 3.72 1uupA1 SER 1130 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.89 1uupA1 PHE 1131 H -0.38 0.52 0.28 -0.55 8.34 8.20 1uupA1 PHE 1131 HA -0.14 0.03 0.57 -0.75 4.62 4.33 1uupA1 PHE 1131 HB2 -0.54 0.02 0.09 -0.04 3.15 2.68 1uupA1 PHE 1131 HB3 -0.17 0.08 -0.18 -0.04 3.06 2.76 1uupA1 PHE 1131 HD2 -0.45 0.08 -0.29 -0.04 7.28 6.57 1uupA1 PHE 1131 HE2 -0.16 -0.00 -0.14 -0.04 7.38 7.04 1uupA1 PHE 1131 HZ -0.05 -0.00 -0.05 -0.04 7.32 7.18 1uupA1 ASP 1132 H -0.04 0.10 0.14 -0.55 8.40 8.06 1uupA1 ASP 1132 HA -0.21 0.23 0.84 -0.75 4.63 4.74 1uupA1 ASP 1132 HB2 -0.04 -0.02 0.09 -0.04 2.71 2.70 1uupA1 ASP 1132 HB3 -0.05 0.05 0.00 -0.04 2.70 2.66 1uupA1 ILE 1133 H -0.11 0.44 0.43 -0.55 8.25 8.47 1uupA1 ILE 1133 HA -0.00 0.13 0.73 -0.75 4.18 4.29 1uupA1 ILE 1133 HB -0.15 0.05 -0.03 -0.04 1.89 1.72 1uupA1 ILE 1133 HG12 0.03 -0.00 -0.10 -0.04 1.49 1.37 1uupA1 ILE 1133 HG13 0.04 -0.04 0.06 -0.04 1.21 1.22 1uupA1 ILE 1133 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 1uupA1 ILE 1133 HD13 0.14 0.07 -0.11 -0.04 0.88 0.94 1uupA1 GLU 1134 H 0.02 0.22 0.17 -0.55 8.60 8.47 1uupA1 GLU 1134 HA -0.01 0.40 0.79 -0.75 4.29 4.73 1uupA1 GLU 1134 HB2 0.01 -0.02 -0.11 -0.04 2.09 1.93 1uupA1 GLU 1134 HB3 0.00 0.02 -0.29 -0.04 1.99 1.68 1uupA1 GLU 1134 HG2 0.03 -0.04 -0.12 -0.04 2.34 2.17 1uupA1 GLU 1134 HG3 0.04 -0.02 -0.21 -0.04 2.34 2.11 1uupA1 THR 1135 H 0.01 0.46 0.27 -0.55 8.28 8.47 1uupA1 THR 1135 HA 0.01 0.13 0.72 -0.75 4.39 4.50 1uupA1 THR 1135 HB -0.04 0.07 -0.18 -0.04 4.32 4.14 1uupA1 THR 1135 HG23 -0.01 0.04 -0.06 -0.04 1.22 1.15 1uupA1 ASN 1136 H 0.04 0.15 0.15 -0.55 8.53 8.32 1uupA1 ASN 1136 HA 0.05 0.19 0.79 -0.75 4.76 5.03 1uupA1 ASN 1136 HB2 0.16 0.01 -0.02 -0.04 2.88 2.99 1uupA1 ASN 1136 HB3 0.19 0.05 0.11 -0.04 2.79 3.10 1uupA1 ASN 1136 HD21 0.10 0.03 -0.05 -0.04 7.03 7.07 1uupA1 ASN 1136 HD22 0.17 0.00 -0.03 -0.04 7.74 7.84 1uupA1 LYS 1137 H -0.02 -0.05 -0.04 -0.55 8.42 7.76 1uupA1 LYS 1137 HA -0.17 0.47 0.86 -0.75 4.32 4.73 1uupA1 LYS 1137 HB2 -0.05 -0.11 -0.13 -0.04 1.87 1.54 1uupA1 LYS 1137 HB3 -0.08 0.19 -0.18 -0.04 1.79 1.68 1uupA1 LYS 1137 HG2 -0.18 0.10 -0.07 -0.04 1.46 1.27 1uupA1 LYS 1137 HG3 -0.04 -0.17 -0.02 -0.04 1.46 1.19 1uupA1 LYS 1137 HD2 -0.03 -0.12 -0.00 -0.04 1.69 1.49 1uupA1 LYS 1137 HD3 -0.04 0.14 0.00 -0.04 1.68 1.74 1uupA1 LYS 1137 HE2 0.05 0.01 -0.14 -0.04 2.99 2.87 1uupA1 LYS 1137 HE3 0.03 0.04 -0.08 -0.04 2.99 2.94 1uupA1 LYS 1138 H -0.08 0.65 0.20 -0.55 8.42 8.64 1uupA1 LYS 1138 HA -0.02 0.03 0.40 -0.75 4.32 3.97 1uupA1 LYS 1138 HB2 -0.03 -0.02 0.16 -0.04 1.87 1.94 1uupA1 LYS 1138 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 1uupA1 LYS 1138 HG2 -0.01 -0.04 -0.12 -0.04 1.46 1.25 1uupA1 LYS 1138 HG3 -0.03 0.07 -0.34 -0.04 1.46 1.12 1uupA1 LYS 1138 HD2 -0.02 0.16 0.09 -0.04 1.69 1.88 1uupA1 LYS 1138 HD3 -0.01 -0.08 -0.00 -0.04 1.68 1.55 1uupA1 LYS 1138 HE2 0.00 -0.09 -0.06 -0.04 2.99 2.80 1uupA1 LYS 1138 HE3 0.00 0.14 -0.22 -0.04 2.99 2.88 1uupA1 MET 1139 H -0.04 0.18 0.01 -0.55 8.47 8.08 1uupA1 MET 1139 HA -0.01 0.26 0.93 -0.75 4.52 4.95 1uupA1 MET 1139 HB2 -0.00 -0.00 0.15 -0.04 2.15 2.26 1uupA1 MET 1139 HB3 0.01 0.01 -0.06 -0.04 2.03 1.95 1uupA1 MET 1139 HG2 -0.00 -0.07 -0.17 -0.04 2.63 2.34 1uupA1 MET 1139 HG3 0.01 0.02 -0.03 -0.04 2.56 2.51 1uupA1 MET 1139 HE3 0.02 0.00 -0.07 -0.04 2.10 2.01 1uupA1 VAL 1140 H -0.01 0.54 0.18 -0.55 8.24 8.40 1uupA1 VAL 1140 HA -0.04 0.17 0.95 -0.75 4.13 4.46 1uupA1 VAL 1140 HB -0.04 0.05 -0.15 -0.04 2.12 1.94 1uupA1 VAL 1140 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.77 1uupA1 VAL 1140 HG23 -0.09 0.03 -0.04 -0.04 0.95 0.81 1uupA1 THR 1141 H -0.04 0.15 0.09 -0.55 8.28 7.93 1uupA1 THR 1141 HA -0.02 0.20 0.53 -0.75 4.39 4.34 1uupA1 THR 1141 HB -0.03 -0.02 0.09 -0.04 4.32 4.32 1uupA1 THR 1141 HG23 -0.03 0.02 -0.11 -0.04 1.22 1.06 1uupA1 ALA 1142 H -0.03 0.82 0.32 -0.55 8.40 8.97 1uupA1 ALA 1142 HA -0.33 0.07 0.35 -0.75 4.34 3.68 1uupA1 ALA 1142 HB3 -0.22 0.02 0.03 -0.04 1.41 1.20 1uupA1 GLN 1143 H -0.03 0.10 -0.20 -0.55 8.47 7.80 1uupA1 GLN 1143 HA -0.25 0.08 0.31 -0.75 4.36 3.74 1uupA1 GLN 1143 HB2 -0.39 -0.01 0.15 -0.04 2.15 1.85 1uupA1 GLN 1143 HB3 -0.18 0.04 0.10 -0.04 2.02 1.94 1uupA1 GLN 1143 HG2 -0.33 0.01 -0.17 -0.04 2.40 1.86 1uupA1 GLN 1143 HG3 -2.06 0.01 0.06 -0.04 2.39 0.35 1uupA1 GLN 1143 HE21 -0.02 0.32 -0.03 -0.04 6.97 7.20 1uupA1 GLN 1143 HE22 -0.12 -0.19 0.17 -0.04 7.69 7.50 1uupA1 GLU 1144 H -0.11 0.17 -0.30 -0.55 8.60 7.81 1uupA1 GLU 1144 HA -0.34 0.07 0.31 -0.75 4.29 3.57 1uupA1 GLU 1144 HB2 -0.43 0.01 0.06 -0.04 2.09 1.69 1uupA1 GLU 1144 HB3 -0.25 0.08 0.04 -0.04 1.99 1.83 1uupA1 GLU 1144 HG2 -0.49 0.04 -0.28 -0.04 2.34 1.57 1uupA1 GLU 1144 HG3 -2.29 0.01 -0.01 -0.04 2.34 0.01 1uupA1 LEU 1145 H -0.02 0.30 -0.21 -0.55 8.37 7.89 1uupA1 LEU 1145 HA 0.04 0.05 0.34 -0.75 4.35 4.03 1uupA1 LEU 1145 HB2 0.31 0.10 0.01 -0.04 1.64 2.01 1uupA1 LEU 1145 HB3 0.21 -0.00 -0.09 -0.04 1.64 1.72 1uupA1 LEU 1145 HG 0.00 0.07 -0.09 -0.04 1.64 1.58 1uupA1 LEU 1145 HD13 0.11 -0.00 -0.17 -0.04 0.93 0.83 1uupA1 LEU 1145 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.66 1uupA1 ASP 1146 H 0.30 0.62 -0.19 -0.55 8.40 8.57 1uupA1 ASP 1146 HA 0.40 -0.01 0.31 -0.75 4.63 4.58 1uupA1 ASP 1146 HB2 0.76 0.03 -0.02 -0.04 2.71 3.44 1uupA1 ASP 1146 HB3 0.44 0.07 0.07 -0.04 2.70 3.24 1uupA1 TYR 1147 H 0.32 0.63 -0.14 -0.55 8.29 8.56 1uupA1 TYR 1147 HA 0.46 0.01 0.38 -0.75 4.56 4.66 1uupA1 TYR 1147 HB2 0.25 -0.04 0.03 -0.04 3.06 3.26 1uupA1 TYR 1147 HB3 0.25 0.09 0.12 -0.04 2.98 3.39 1uupA1 TYR 1147 HD2 0.34 -0.04 -0.05 -0.04 7.15 7.37 1uupA1 TYR 1147 HE2 0.15 0.08 -0.04 -0.04 6.85 7.00 1uupA1 LYS 1148 H 0.15 0.53 -0.13 -0.55 8.42 8.41 1uupA1 LYS 1148 HA -0.16 0.03 0.43 -0.75 4.32 3.87 1uupA1 LYS 1148 HB2 0.06 0.08 0.14 -0.04 1.87 2.11 1uupA1 LYS 1148 HB3 0.07 -0.06 0.06 -0.04 1.79 1.81 1uupA1 LYS 1148 HG2 0.18 -0.03 0.06 -0.04 1.46 1.63 1uupA1 LYS 1148 HG3 0.21 0.07 0.07 -0.04 1.46 1.77 1uupA1 LYS 1148 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.55 1uupA1 LYS 1148 HD3 0.06 -0.08 0.09 -0.04 1.68 1.71 1uupA1 LYS 1148 HE2 0.21 -0.03 0.02 -0.04 2.99 3.15 1uupA1 LYS 1148 HE3 -0.13 -0.04 -0.01 -0.04 2.99 2.77 1uupA1 VAL 1149 H 0.09 0.50 -0.31 -0.55 8.24 7.98 1uupA1 VAL 1149 HA 0.27 0.04 0.41 -0.75 4.13 4.10 1uupA1 VAL 1149 HB 0.12 0.12 0.09 -0.04 2.12 2.41 1uupA1 VAL 1149 HG13 0.19 -0.03 -0.20 -0.04 0.97 0.89 1uupA1 VAL 1149 HG23 0.02 0.03 -0.07 -0.04 0.95 0.89 1uupA1 ARG 1150 H -0.05 0.56 -0.08 -0.55 8.46 8.33 1uupA1 ARG 1150 HA -0.34 -0.02 0.43 -0.75 4.34 3.66 1uupA1 ARG 1150 HB2 -0.13 0.11 0.07 -0.04 1.90 1.91 1uupA1 ARG 1150 HB3 -0.44 -0.06 -0.02 -0.04 1.80 1.23 1uupA1 ARG 1150 HG2 -0.46 -0.11 -0.05 -0.04 1.67 1.01 1uupA1 ARG 1150 HG3 -0.12 0.30 0.01 -0.04 1.67 1.82 1uupA1 ARG 1150 HD2 -1.63 0.01 -0.08 -0.04 3.22 1.49 1uupA1 ARG 1150 HD3 -1.06 -0.04 -0.08 -0.04 3.22 2.00 1uupA1 LYS 1151 H -0.25 0.71 -0.02 -0.55 8.42 8.32 1uupA1 LYS 1151 HA -0.07 0.11 0.41 -0.75 4.32 4.02 1uupA1 LYS 1151 HB2 -0.62 0.18 0.14 -0.04 1.87 1.53 1uupA1 LYS 1151 HB3 -0.34 -0.01 0.16 -0.04 1.79 1.55 1uupA1 LYS 1151 HG2 -0.00 -0.05 -0.02 -0.04 1.46 1.35 1uupA1 LYS 1151 HG3 -0.03 -0.09 -0.21 -0.04 1.46 1.08 1uupA1 LYS 1151 HD2 -0.01 -0.18 0.11 -0.04 1.69 1.57 1uupA1 LYS 1151 HD3 0.08 0.36 0.14 -0.04 1.68 2.22 1uupA1 LYS 1151 HE2 0.14 0.02 -0.03 -0.04 2.99 3.08 1uupA1 LYS 1151 HE3 0.06 -0.12 -0.02 -0.04 2.99 2.87 1uupA1 TYR 1152 H 0.01 0.51 -0.26 -0.55 8.29 8.00 1uupA1 TYR 1152 HA -0.15 0.03 0.39 -0.75 4.56 4.07 1uupA1 TYR 1152 HB2 -0.10 0.07 0.13 -0.04 3.06 3.12 1uupA1 TYR 1152 HB3 -0.26 0.10 0.13 -0.04 2.98 2.91 1uupA1 TYR 1152 HD2 -0.78 0.02 -0.14 -0.04 7.15 6.21 1uupA1 TYR 1152 HE2 -0.48 -0.02 -0.08 -0.04 6.85 6.24 1uupA1 LEU 1153 H -0.09 0.63 -0.13 -0.55 8.37 8.23 1uupA1 LEU 1153 HA -0.27 0.01 0.43 -0.75 4.35 3.77 1uupA1 LEU 1153 HB2 -0.23 0.11 0.09 -0.04 1.64 1.57 1uupA1 LEU 1153 HB3 -0.19 -0.12 -0.00 -0.04 1.64 1.29 1uupA1 LEU 1153 HG 0.06 0.16 0.01 -0.04 1.64 1.83 1uupA1 LEU 1153 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 1uupA1 LEU 1153 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.71 1uupA1 THR 1154 H -0.15 0.61 -0.42 -0.55 8.28 7.78 1uupA1 THR 1154 HA -0.07 -0.22 0.61 -0.75 4.39 3.96 1uupA1 THR 1154 HB -0.02 0.20 0.17 -0.04 4.32 4.62 1uupA1 THR 1154 HG23 0.12 0.00 -0.20 -0.04 1.22 1.10 1uupA1 ASP 1155 H -0.15 0.63 0.00 -0.55 8.40 8.34 1uupA1 ASP 1155 HA -0.04 0.09 0.60 -0.75 4.63 4.52 1uupA1 ASP 1155 HB2 -0.16 0.09 0.12 -0.04 2.71 2.72 1uupA1 ASP 1155 HB3 -0.09 -0.07 0.11 -0.04 2.70 2.61 1uupA1 ASN 1156 H -0.31 0.17 -0.27 -0.55 8.53 7.57 1uupA1 ASN 1156 HA -0.20 0.23 1.08 -0.75 4.76 5.11 1uupA1 ASN 1156 HB2 -0.86 0.15 0.07 -0.04 2.88 2.19 1uupA1 ASN 1156 HB3 -0.41 -0.06 -0.00 -0.04 2.79 2.28 1uupA1 ASN 1156 HD21 -0.22 -0.05 -0.05 -0.04 7.03 6.68 1uupA1 ASN 1156 HD22 -0.21 0.00 0.04 -0.04 7.74 7.53 1uupA1 LYS 1157 H -0.16 0.27 0.02 -0.55 8.42 7.99 1uupA1 LYS 1157 HA -0.02 0.22 0.94 -0.75 4.32 4.71 1uupA1 LYS 1157 HB2 -0.04 0.03 0.07 -0.04 1.87 1.90 1uupA1 LYS 1157 HB3 0.13 -0.04 0.10 -0.04 1.79 1.94 1uupA1 LYS 1157 HG2 -0.14 -0.04 -0.26 -0.04 1.46 0.98 1uupA1 LYS 1157 HG3 -0.02 -0.04 -0.09 -0.04 1.46 1.27 1uupA1 LYS 1157 HD2 0.04 -0.04 0.00 -0.04 1.69 1.65 1uupA1 LYS 1157 HD3 -0.04 0.26 -0.11 -0.04 1.68 1.74 1uupA1 LYS 1157 HE2 -0.00 -0.01 -0.10 -0.04 2.99 2.84 1uupA1 LYS 1157 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 1uupA1 GLN 1158 H -0.05 0.14 -0.11 -0.55 8.47 7.91 1uupA1 GLN 1158 HA 0.02 0.26 0.38 -0.75 4.36 4.26 1uupA1 GLN 1158 HB2 -0.02 0.22 -0.10 -0.04 2.15 2.21 1uupA1 GLN 1158 HB3 -0.02 -0.09 0.16 -0.04 2.02 2.04 1uupA1 GLN 1158 HG2 -0.02 0.09 -0.06 -0.04 2.40 2.37 1uupA1 GLN 1158 HG3 -0.03 -0.00 -0.29 -0.04 2.39 2.03 1uupA1 GLN 1158 HE21 -0.04 -0.06 -0.05 -0.04 6.97 6.79 1uupA1 GLN 1158 HE22 -0.02 0.05 -0.03 -0.04 7.69 7.64 1uupA1 LEU 1159 H -0.04 0.51 -0.04 -0.55 8.37 8.26 1uupA1 LEU 1159 HA 0.14 -0.03 0.28 -0.75 4.35 3.98 1uupA1 LEU 1159 HB2 -0.29 -0.01 -0.15 -0.04 1.64 1.14 1uupA1 LEU 1159 HB3 -0.40 -0.01 -0.21 -0.04 1.64 0.97 1uupA1 LEU 1159 HG -2.00 0.02 -0.30 -0.04 1.64 -0.68 1uupA1 LEU 1159 HD13 -0.40 -0.02 -0.05 -0.04 0.93 0.42 1uupA1 LEU 1159 HD23 -0.95 0.01 -0.10 -0.04 0.89 -0.20 1uupA1 TYR 1160 H 0.07 0.17 -0.17 -0.55 8.29 7.80 1uupA1 TYR 1160 HA 0.16 0.16 0.74 -0.75 4.56 4.87 1uupA1 TYR 1160 HB2 0.24 0.00 -0.08 -0.04 3.06 3.18 1uupA1 TYR 1160 HB3 0.30 -0.05 0.04 -0.04 2.98 3.23 1uupA1 TYR 1160 HD2 0.13 0.04 -0.08 -0.04 7.15 7.20 1uupA1 TYR 1160 HE2 -0.41 -0.01 -0.12 -0.04 6.85 6.28 1uupA1 THR 1161 H 0.12 0.33 0.14 -0.55 8.28 8.32 1uupA1 THR 1161 HA -0.37 0.15 0.50 -0.75 4.39 3.92 1uupA1 THR 1161 HB -0.19 -0.11 0.02 -0.04 4.32 4.00 1uupA1 THR 1161 HG23 -0.01 0.01 -0.28 -0.04 1.22 0.89 1uupA1 ASN 1162 H -0.60 0.21 0.01 -0.55 8.53 7.61 1uupA1 ASN 1162 HA -0.59 0.07 0.64 -0.75 4.76 4.13 1uupA1 ASN 1162 HB2 -0.45 0.02 0.12 -0.04 2.88 2.53 1uupA1 ASN 1162 HB3 -0.20 0.02 0.21 -0.04 2.79 2.79 1uupA1 ASN 1162 HD21 0.43 -0.02 0.03 -0.04 7.03 7.43 1uupA1 ASN 1162 HD22 0.20 0.02 0.03 -0.04 7.74 7.96 1uupA1 GLY 1163 H -0.16 0.81 -0.62 -0.55 8.43 7.91 1uupA1 GLY 1163 HA2 -0.02 -0.08 0.26 -0.51 4.01 3.66 1uupA1 GLY 1163 HA3 -0.05 0.14 0.44 -0.51 4.01 4.03 1uupA1 PRO 1164 HA 0.02 0.05 0.43 -0.51 4.44 4.44 1uupA1 PRO 1164 HB2 -0.02 0.17 0.01 -0.04 2.28 2.39 1uupA1 PRO 1164 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 1uupA1 PRO 1164 HG2 -0.03 0.05 -0.07 -0.04 2.03 1.94 1uupA1 PRO 1164 HG3 -0.02 0.03 0.02 -0.04 2.03 2.02 1uupA1 PRO 1164 HD2 -0.03 0.10 0.11 -0.04 3.68 3.82 1uupA1 PRO 1164 HD3 -0.01 0.10 0.17 -0.04 3.65 3.86 1uupA1 SER 1165 H 0.03 0.10 0.17 -0.55 8.46 8.21 1uupA1 SER 1165 HA 0.10 0.26 0.69 -0.75 4.49 4.78 1uupA1 SER 1165 HB2 0.43 0.11 0.20 -0.04 3.95 4.65 1uupA1 SER 1165 HB3 0.14 -0.03 0.17 -0.04 3.93 4.18 1uupA1 LYS 1166 H -0.10 0.42 0.11 -0.55 8.42 8.30 1uupA1 LYS 1166 HA -0.16 0.10 0.66 -0.75 4.32 4.17 1uupA1 LYS 1166 HB2 -0.30 -0.09 0.15 -0.04 1.87 1.58 1uupA1 LYS 1166 HB3 -0.20 0.04 0.04 -0.04 1.79 1.63 1uupA1 LYS 1166 HG2 -0.36 0.20 0.01 -0.04 1.46 1.27 1uupA1 LYS 1166 HG3 -1.55 -0.03 -0.23 -0.04 1.46 -0.39 1uupA1 LYS 1166 HD2 -0.54 0.07 -0.05 -0.04 1.69 1.13 1uupA1 LYS 1166 HD3 -0.62 -0.14 -0.03 -0.04 1.68 0.85 1uupA1 LYS 1166 HE2 -0.18 -0.06 0.00 -0.04 2.99 2.71 1uupA1 LYS 1166 HE3 -0.14 0.10 -0.03 -0.04 2.99 2.88 1uupA1 TYR 1167 H 0.08 0.13 -0.29 -0.55 8.29 7.67 1uupA1 TYR 1167 HA 0.07 0.19 1.08 -0.75 4.56 5.14 1uupA1 TYR 1167 HB2 0.29 0.01 0.04 -0.04 3.06 3.36 1uupA1 TYR 1167 HB3 0.20 0.08 0.14 -0.04 2.98 3.35 1uupA1 TYR 1167 HD2 0.05 0.04 -0.17 -0.04 7.15 7.02 1uupA1 TYR 1167 HE2 -0.01 0.06 -0.21 -0.04 6.85 6.64 1uupA1 GLU 1168 H 0.16 0.39 0.05 -0.55 8.60 8.65 1uupA1 GLU 1168 HA -0.08 0.00 0.58 -0.75 4.29 4.05 1uupA1 GLU 1168 HB2 0.02 0.02 -0.13 -0.04 2.09 1.96 1uupA1 GLU 1168 HB3 0.06 0.03 -0.07 -0.04 1.99 1.98 1uupA1 GLU 1168 HG2 0.01 0.08 -0.03 -0.04 2.34 2.36 1uupA1 GLU 1168 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24 1uupA1 THR 1169 H 0.25 0.20 0.15 -0.55 8.28 8.33 1uupA1 THR 1169 HA 0.46 0.29 0.77 -0.75 4.39 5.15 1uupA1 THR 1169 HB 0.18 -0.02 0.02 -0.04 4.32 4.46 1uupA1 THR 1169 HG23 0.10 0.06 -0.29 -0.04 1.22 1.05 1uupA1 GLY 1170 H 0.30 0.21 0.16 -0.55 8.43 8.55 1uupA1 GLY 1170 HA2 -0.02 0.54 0.80 -0.51 4.01 4.82 1uupA1 GLY 1170 HA3 0.08 0.03 0.41 -0.51 4.01 4.03 1uupA1 TYR 1171 H -0.48 0.48 0.40 -0.55 8.29 8.13 1uupA1 TYR 1171 HA -0.61 0.15 1.06 -0.75 4.56 4.41 1uupA1 TYR 1171 HB2 0.07 0.11 0.00 -0.04 3.06 3.20 1uupA1 TYR 1171 HB3 -0.13 -0.07 -0.13 -0.04 2.98 2.61 1uupA1 TYR 1171 HD2 -0.15 0.01 -0.25 -0.04 7.15 6.71 1uupA1 TYR 1171 HE2 -0.29 0.00 -0.14 -0.04 6.85 6.38 1uupA1 ILE 1172 H -0.13 0.53 0.38 -0.55 8.25 8.48 1uupA1 ILE 1172 HA -0.36 0.25 1.10 -0.75 4.18 4.42 1uupA1 ILE 1172 HB 0.08 -0.01 0.00 -0.04 1.89 1.92 1uupA1 ILE 1172 HG12 -0.77 0.00 -0.21 -0.04 1.49 0.46 1uupA1 ILE 1172 HG13 -0.28 0.06 -0.03 -0.04 1.21 0.93 1uupA1 ILE 1172 HG23 0.31 0.01 0.06 -0.04 0.93 1.27 1uupA1 ILE 1172 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.74 1uupA1 LYS 1173 H -0.26 1.06 0.46 -0.55 8.42 9.12 1uupA1 LYS 1173 HA 0.01 0.26 1.21 -0.75 4.32 5.04 1uupA1 LYS 1173 HB2 0.26 -0.05 -0.08 -0.04 1.87 1.95 1uupA1 LYS 1173 HB3 0.03 -0.07 0.15 -0.04 1.79 1.86 1uupA1 LYS 1173 HG2 -0.01 0.01 -0.36 -0.04 1.46 1.06 1uupA1 LYS 1173 HG3 0.10 0.10 -0.10 -0.04 1.46 1.52 1uupA1 LYS 1173 HD2 0.11 -0.03 -0.08 -0.04 1.69 1.64 1uupA1 LYS 1173 HD3 0.14 -0.05 -0.09 -0.04 1.68 1.64 1uupA1 LYS 1173 HE2 0.03 0.02 -0.12 -0.04 2.99 2.89 1uupA1 LYS 1173 HE3 0.05 0.03 -0.08 -0.04 2.99 2.95 1uupA1 PHE 1174 H -0.33 0.78 0.42 -0.55 8.34 8.66 1uupA1 PHE 1174 HA -0.25 0.21 0.98 -0.75 4.62 4.81 1uupA1 PHE 1174 HB2 -1.68 0.04 0.14 -0.04 3.15 1.61 1uupA1 PHE 1174 HB3 -0.52 -0.04 -0.03 -0.04 3.06 2.44 1uupA1 PHE 1174 HD2 -0.47 0.06 -0.10 -0.04 7.28 6.73 1uupA1 PHE 1174 HE2 0.06 -0.02 -0.14 -0.04 7.38 7.24 1uupA1 PHE 1174 HZ 0.15 -0.02 -0.13 -0.04 7.32 7.28 1uupA1 ILE 1175 H -0.02 0.59 0.24 -0.55 8.25 8.52 1uupA1 ILE 1175 HA 0.01 0.21 0.99 -0.75 4.18 4.64 1uupA1 ILE 1175 HB -0.02 -0.09 0.17 -0.04 1.89 1.91 1uupA1 ILE 1175 HG12 -0.01 0.04 -0.26 -0.04 1.49 1.22 1uupA1 ILE 1175 HG13 -0.07 -0.02 -0.51 -0.04 1.21 0.57 1uupA1 ILE 1175 HG23 0.01 0.04 -0.05 -0.04 0.93 0.89 1uupA1 ILE 1175 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.66 1uupA1 PRO 1176 HA 0.06 -0.04 0.49 -0.51 4.44 4.44 1uupA1 PRO 1176 HB2 0.07 -0.20 0.01 -0.04 2.28 2.12 1uupA1 PRO 1176 HB3 0.12 -0.03 0.05 -0.04 2.02 2.12 1uupA1 PRO 1176 HG2 0.09 0.46 -0.32 -0.04 2.03 2.22 1uupA1 PRO 1176 HG3 0.18 0.12 -0.16 -0.04 2.03 2.13 1uupA1 PRO 1176 HD2 0.10 0.14 0.05 -0.04 3.68 3.92 1uupA1 PRO 1176 HD3 0.14 0.02 -0.14 -0.04 3.65 3.63 1uupA1 LYS 1177 H 0.03 -0.04 0.10 -0.55 8.42 7.95 1uupA1 LYS 1177 HA 0.02 0.21 0.42 -0.75 4.32 4.21 1uupA1 LYS 1177 HB2 0.02 -0.09 0.15 -0.04 1.87 1.91 1uupA1 LYS 1177 HB3 0.02 -0.11 0.10 -0.04 1.79 1.76 1uupA1 LYS 1177 HG2 0.01 0.13 0.12 -0.04 1.46 1.68 1uupA1 LYS 1177 HG3 0.01 -0.07 0.04 -0.04 1.46 1.40 1uupA1 LYS 1177 HD2 0.01 -0.07 -0.13 -0.04 1.69 1.46 1uupA1 LYS 1177 HD3 0.01 0.08 -0.07 -0.04 1.68 1.66 1uupA1 LYS 1177 HE2 0.00 -0.04 0.00 -0.04 2.99 2.92 1uupA1 LYS 1177 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1uupA1 ASN 1178 H 0.03 -0.17 -0.04 -0.55 8.53 7.81 1uupA1 ASN 1178 HA 0.02 0.30 1.01 -0.75 4.76 5.33 1uupA1 ASN 1178 HB2 0.02 -0.10 0.06 -0.04 2.88 2.82 1uupA1 ASN 1178 HB3 0.02 0.01 -0.01 -0.04 2.79 2.75 1uupA1 ASN 1178 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.90 1uupA1 ASN 1178 HD22 0.01 0.07 0.01 -0.04 7.74 7.79 1uupA1 LYS 1179 H 0.04 -0.15 0.05 -0.55 8.42 7.81 1uupA1 LYS 1179 HA 0.03 0.01 0.37 -0.75 4.32 3.98 1uupA1 GLU 1180 H 0.05 -0.01 0.15 -0.55 8.60 8.23 1uupA1 GLU 1180 HA 0.06 0.06 0.41 -0.75 4.29 4.06 1uupA1 GLU 1180 HB2 0.06 -0.02 0.05 -0.04 2.09 2.15 1uupA1 GLU 1180 HB3 0.07 0.08 0.10 -0.04 1.99 2.21 1uupA1 GLU 1180 HG2 0.04 0.02 0.07 -0.04 2.34 2.42 1uupA1 GLU 1180 HG3 0.03 -0.09 0.12 -0.04 2.34 2.37 1uupA1 SER 1181 H 0.10 0.01 0.16 -0.55 8.46 8.19 1uupA1 SER 1181 HA 0.16 0.14 0.76 -0.75 4.49 4.80 1uupA1 SER 1181 HB2 0.04 0.17 0.22 -0.04 3.95 4.34 1uupA1 SER 1181 HB3 0.06 -0.05 0.15 -0.04 3.93 4.05 1uupA1 PHE 1182 H -0.12 0.52 0.41 -0.55 8.34 8.60 1uupA1 PHE 1182 HA 0.09 0.44 0.61 -0.75 4.62 5.01 1uupA1 PHE 1182 HB2 -0.18 -0.01 0.16 -0.04 3.15 3.08 1uupA1 PHE 1182 HB3 -0.05 0.10 -0.14 -0.04 3.06 2.93 1uupA1 PHE 1182 HD2 -0.27 0.11 -0.20 -0.04 7.28 6.88 1uupA1 PHE 1182 HE2 -0.30 -0.03 -0.10 -0.04 7.38 6.91 1uupA1 PHE 1182 HZ -0.35 -0.09 -0.10 -0.04 7.32 6.73 1uupA1 TRP 1183 H -0.27 0.32 0.22 -0.55 7.97 7.69 1uupA1 TRP 1183 HA -0.21 0.22 1.07 -0.75 4.62 4.95 1uupA1 TRP 1183 HB2 0.08 -0.05 0.02 -0.04 3.23 3.24 1uupA1 TRP 1183 HB3 0.01 -0.02 -0.14 -0.04 3.23 3.03 1uupA1 TRP 1183 HD1 -0.03 0.11 -0.31 -0.04 7.22 6.94 1uupA1 TRP 1183 HE1 -0.07 0.49 -0.23 -0.04 10.20 10.34 1uupA1 TRP 1183 HE3 0.00 -0.02 -0.49 -0.04 7.59 7.04 1uupA1 TRP 1183 HZ2 -0.10 0.01 -0.06 -0.04 7.44 7.25 1uupA1 TRP 1183 HZ3 -0.09 -0.06 -0.05 -0.04 7.13 6.89 1uupA1 TRP 1183 HH2 -0.13 0.08 0.01 -0.04 7.19 7.11 1uupA1 PHE 1184 H 0.40 0.48 0.37 -0.55 8.34 9.04 1uupA1 PHE 1184 HA 0.01 0.16 0.90 -0.75 4.62 4.93 1uupA1 PHE 1184 HB2 0.31 -0.06 0.09 -0.04 3.15 3.45 1uupA1 PHE 1184 HB3 0.20 0.08 -0.04 -0.04 3.06 3.25 1uupA1 PHE 1184 HD2 0.25 0.07 0.00 -0.04 7.28 7.57 1uupA1 PHE 1184 HE2 0.22 -0.05 -0.07 -0.04 7.38 7.44 1uupA1 PHE 1184 HZ 0.22 -0.06 0.01 -0.04 7.32 7.44 1uupA1 ASP 1185 H 0.31 0.19 0.17 -0.55 8.40 8.51 1uupA1 ASP 1185 HA 0.34 0.06 0.79 -0.75 4.63 5.07 1uupA1 ASP 1185 HB2 0.41 0.00 0.17 -0.04 2.71 3.25 1uupA1 ASP 1185 HB3 0.28 0.09 0.23 -0.04 2.70 3.26 1uupA1 PHE 1186 H 0.10 0.75 0.52 -0.55 8.34 9.16 1uupA1 PHE 1186 HA 0.09 0.02 0.34 -0.75 4.62 4.31 1uupA1 PHE 1186 HB2 -0.38 0.13 0.10 -0.04 3.15 2.95 1uupA1 PHE 1186 HB3 -0.58 -0.02 -0.06 -0.04 3.06 2.36 1uupA1 PHE 1186 HD2 -0.10 0.01 -0.17 -0.04 7.28 6.97 1uupA1 PHE 1186 HE2 -0.06 -0.01 -0.14 -0.04 7.38 7.12 1uupA1 PHE 1186 HZ -0.09 -0.00 -0.17 -0.04 7.32 7.01 1uupA1 PHE 1187 H 0.31 0.02 -0.23 -0.55 8.34 7.88 1uupA1 PHE 1187 HA 0.07 0.22 0.89 -0.75 4.62 5.04 1uupA1 PHE 1187 HB2 0.22 -0.00 -0.07 -0.04 3.15 3.27 1uupA1 PHE 1187 HB3 0.11 0.08 -0.12 -0.04 3.06 3.09 1uupA1 PHE 1187 HD2 0.18 0.01 -0.02 -0.04 7.28 7.42 1uupA1 PHE 1187 HE2 0.29 -0.05 -0.27 -0.04 7.38 7.31 1uupA1 PHE 1187 HZ 0.20 0.03 -0.05 -0.04 7.32 7.46 1uupA1 PRO 1188 HA 0.16 0.11 0.60 -0.51 4.44 4.80 1uupA1 PRO 1188 HB2 -0.62 -0.02 0.03 -0.04 2.28 1.63 1uupA1 PRO 1188 HB3 -0.59 -0.01 -0.01 -0.04 2.02 1.37 1uupA1 PRO 1188 HG2 -0.68 0.19 -0.19 -0.04 2.03 1.30 1uupA1 PRO 1188 HG3 -1.57 -0.03 -0.05 -0.04 2.03 0.33 1uupA1 PRO 1188 HD2 0.04 0.06 0.10 -0.04 3.68 3.84 1uupA1 PRO 1188 HD3 -0.25 0.18 0.14 -0.04 3.65 3.68 1uupA1 GLU 1189 H -0.17 0.04 0.05 -0.55 8.60 7.96 1uupA1 GLU 1189 HA -0.41 0.10 0.46 -0.75 4.29 3.68 1uupA1 GLU 1189 HB2 -0.02 0.06 -0.06 -0.04 2.09 2.03 1uupA1 GLU 1189 HB3 -0.10 0.02 0.10 -0.04 1.99 1.96 1uupA1 GLU 1189 HG2 -0.41 0.04 -0.00 -0.04 2.34 1.92 1uupA1 GLU 1189 HG3 -0.12 -0.07 0.07 -0.04 2.34 2.18 1uupA1 PRO 1190 HA 0.05 0.04 0.22 -0.51 4.44 4.23 1uupA1 PRO 1190 HB2 0.04 -0.11 0.15 -0.04 2.28 2.31 1uupA1 PRO 1190 HB3 0.03 0.18 0.08 -0.04 2.02 2.27 1uupA1 PRO 1190 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1uupA1 PRO 1190 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 1uupA1 PRO 1190 HD2 -0.02 0.08 0.16 -0.04 3.68 3.86 1uupA1 PRO 1190 HD3 -0.06 0.11 0.18 -0.04 3.65 3.85 1uupA1 GLU 1191 H 0.08 0.12 -0.05 -0.55 8.60 8.21 1uupA1 GLU 1191 HA 0.14 0.17 0.93 -0.75 4.29 4.78 1uupA1 GLU 1191 HB2 0.05 -0.03 0.12 -0.04 2.09 2.19 1uupA1 GLU 1191 HB3 0.03 0.02 0.05 -0.04 1.99 2.04 1uupA1 GLU 1191 HG2 0.05 0.07 -0.10 -0.04 2.34 2.32 1uupA1 GLU 1191 HG3 0.05 -0.05 -0.05 -0.04 2.34 2.25 1uupA1 PHE 1192 H -0.06 0.30 0.18 -0.55 8.34 8.20 1uupA1 PHE 1192 HA 0.02 0.11 0.64 -0.75 4.62 4.64 1uupA1 PHE 1192 HB2 0.05 -0.13 0.09 -0.04 3.15 3.11 1uupA1 PHE 1192 HB3 0.01 0.12 -0.39 -0.04 3.06 2.77 1uupA1 PHE 1192 HD2 0.03 0.04 -0.24 -0.04 7.28 7.06 1uupA1 PHE 1192 HE2 -0.01 0.08 -0.19 -0.04 7.38 7.22 1uupA1 PHE 1192 HZ -0.00 -0.04 -0.06 -0.04 7.32 7.17 1uupA1 THR 1193 H 0.19 0.21 0.17 -0.55 8.28 8.30 1uupA1 THR 1193 HA -0.30 0.23 0.79 -0.75 4.39 4.35 1uupA1 THR 1193 HB 0.02 -0.01 0.06 -0.04 4.32 4.36 1uupA1 THR 1193 HG23 -0.02 0.03 -0.17 -0.04 1.22 1.03 1uupA1 GLN 1194 H -0.03 0.21 0.12 -0.55 8.47 8.23 1uupA1 GLN 1194 HA 0.23 0.10 0.31 -0.75 4.36 4.25 1uupA1 GLN 1194 HB2 0.03 -0.06 0.11 -0.04 2.15 2.19 1uupA1 GLN 1194 HB3 0.11 0.11 0.02 -0.04 2.02 2.23 1uupA1 GLN 1194 HG2 0.17 0.14 0.02 -0.04 2.40 2.69 1uupA1 GLN 1194 HG3 0.05 -0.08 0.13 -0.04 2.39 2.45 1uupA1 GLN 1194 HE21 0.17 -0.03 0.06 -0.04 6.97 7.13 1uupA1 GLN 1194 HE22 0.18 0.44 0.15 -0.04 7.69 8.41 1uupA1 SER 1195 H -0.21 0.07 -0.26 -0.55 8.46 7.51 1uupA1 SER 1195 HA -0.97 0.09 0.26 -0.75 4.49 3.11 1uupA1 SER 1195 HB2 -0.44 0.17 0.03 -0.04 3.95 3.67 1uupA1 SER 1195 HB3 -0.12 -0.12 0.04 -0.04 3.93 3.69 1uupA1 LYS 1196 H 0.00 0.04 -0.16 -0.55 8.42 7.74 1uupA1 LYS 1196 HA -0.03 0.06 0.41 -0.75 4.32 4.01 1uupA1 LYS 1196 HB2 0.11 -0.08 0.22 -0.04 1.87 2.08 1uupA1 LYS 1196 HB3 0.05 0.04 0.02 -0.04 1.79 1.86 1uupA1 LYS 1196 HG2 0.03 -0.05 0.04 -0.04 1.46 1.43 1uupA1 LYS 1196 HG3 0.05 0.00 0.04 -0.04 1.46 1.51 1uupA1 LYS 1196 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1uupA1 LYS 1196 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1uupA1 LYS 1196 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 1uupA1 LYS 1196 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1uupA1 TYR 1197 H 0.24 0.38 -0.02 -0.55 8.29 8.34 1uupA1 TYR 1197 HA -0.03 0.02 0.37 -0.75 4.56 4.16 1uupA1 TYR 1197 HB2 0.12 -0.08 0.04 -0.04 3.06 3.10 1uupA1 TYR 1197 HB3 0.11 0.07 0.07 -0.04 2.98 3.19 1uupA1 TYR 1197 HD2 0.03 -0.04 -0.11 -0.04 7.15 6.99 1uupA1 TYR 1197 HE2 0.21 0.09 -0.18 -0.04 6.85 6.93 1uupA1 LEU 1198 H 0.02 0.58 -0.20 -0.55 8.37 8.23 1uupA1 LEU 1198 HA -0.40 0.03 0.38 -0.75 4.35 3.60 1uupA1 LEU 1198 HB2 0.24 0.13 0.05 -0.04 1.64 2.02 1uupA1 LEU 1198 HB3 0.32 -0.11 0.13 -0.04 1.64 1.95 1uupA1 LEU 1198 HG 0.21 0.13 0.06 -0.04 1.64 2.01 1uupA1 LEU 1198 HD13 0.28 0.03 -0.12 -0.04 0.93 1.08 1uupA1 LEU 1198 HD23 0.26 -0.01 -0.02 -0.04 0.89 1.07 1uupA1 MET 1199 H -0.47 0.59 -0.54 -0.55 8.47 7.50 1uupA1 MET 1199 HA -1.20 -0.03 0.41 -0.75 4.52 2.94 1uupA1 MET 1199 HB2 -0.35 0.12 0.12 -0.04 2.15 2.00 1uupA1 MET 1199 HB3 -0.37 -0.09 0.14 -0.04 2.03 1.67 1uupA1 MET 1199 HG2 -0.82 -0.08 0.07 -0.04 2.63 1.77 1uupA1 MET 1199 HG3 -0.34 0.34 0.25 -0.04 2.56 2.77 1uupA1 MET 1199 HE3 -0.11 -0.02 0.04 -0.04 2.10 1.97 1uupA1 ILE 1200 H -0.69 0.39 -0.45 -0.55 8.25 6.94 1uupA1 ILE 1200 HA -0.42 0.06 0.43 -0.75 4.18 3.50 1uupA1 ILE 1200 HB -1.60 -0.04 0.07 -0.04 1.89 0.28 1uupA1 ILE 1200 HG12 -1.11 0.19 0.07 -0.04 1.49 0.60 1uupA1 ILE 1200 HG13 -1.97 -0.03 -0.18 -0.04 1.21 -1.00 1uupA1 ILE 1200 HG23 -0.52 0.03 0.10 -0.04 0.93 0.50 1uupA1 ILE 1200 HD13 -0.94 -0.01 -0.07 -0.04 0.88 -0.17 1uupA1 TYR 1201 H -0.41 0.59 -0.32 -0.55 8.29 7.60 1uupA1 TYR 1201 HA -0.08 0.13 0.95 -0.75 4.56 4.80 1uupA1 TYR 1201 HB2 0.03 0.12 0.05 -0.04 3.06 3.22 1uupA1 TYR 1201 HB3 0.03 -0.10 0.11 -0.04 2.98 2.99 1uupA1 TYR 1201 HD2 -0.01 0.03 -0.02 -0.04 7.15 7.12 1uupA1 TYR 1201 HE2 0.13 0.03 -0.07 -0.04 6.85 6.90 1uupA1 LYS 1202 H -0.18 0.46 -0.12 -0.55 8.42 8.02 1uupA1 LYS 1202 HA 0.15 0.07 0.38 -0.75 4.32 4.16 1uupA1 LYS 1202 HB2 -0.24 -0.04 0.17 -0.04 1.87 1.73 1uupA1 LYS 1202 HB3 -0.13 0.09 0.12 -0.04 1.79 1.83 1uupA1 LYS 1202 HG2 -0.01 -0.06 -0.29 -0.04 1.46 1.06 1uupA1 LYS 1202 HG3 0.12 0.07 -0.10 -0.04 1.46 1.51 1uupA1 LYS 1202 HD2 -0.05 -0.04 0.03 -0.04 1.69 1.59 1uupA1 LYS 1202 HD3 -0.07 -0.02 0.00 -0.04 1.68 1.55 1uupA1 LYS 1202 HE2 -0.15 -0.02 -0.02 -0.04 2.99 2.75 1uupA1 LYS 1202 HE3 -0.06 -0.08 0.01 -0.04 2.99 2.81 1uupA1 ASP 1203 H -0.02 0.19 -0.34 -0.55 8.40 7.67 1uupA1 ASP 1203 HA -0.01 0.08 0.45 -0.75 4.63 4.40 1uupA1 ASP 1203 HB2 -0.05 0.01 0.11 -0.04 2.71 2.73 1uupA1 ASP 1203 HB3 -0.05 0.06 0.07 -0.04 2.70 2.73 1uupA1 ASN 1204 H 0.05 0.44 -0.41 -0.55 8.53 8.07 1uupA1 ASN 1204 HA 0.03 -0.07 0.37 -0.75 4.76 4.34 1uupA1 ASN 1204 HB2 0.03 0.00 -0.18 -0.04 2.88 2.70 1uupA1 ASN 1204 HB3 0.05 0.17 0.18 -0.04 2.79 3.15 1uupA1 ASN 1204 HD21 -0.21 0.30 0.14 -0.04 7.03 7.22 1uupA1 ASN 1204 HD22 0.08 -0.01 0.07 -0.04 7.74 7.84 1uupA1 GLU 1205 H 0.01 0.03 -0.25 -0.55 8.60 7.84 1uupA1 GLU 1205 HA -0.04 0.09 0.34 -0.75 4.29 3.92 1uupA1 GLU 1205 HB2 -0.18 0.02 0.05 -0.04 2.09 1.95 1uupA1 GLU 1205 HB3 -0.06 -0.09 0.09 -0.04 1.99 1.89 1uupA1 GLU 1205 HG2 -0.72 0.05 -0.06 -0.04 2.34 1.58 1uupA1 GLU 1205 HG3 -0.08 0.00 -0.21 -0.04 2.34 2.01 1uupA1 THR 1206 H -0.00 0.20 0.24 -0.55 8.28 8.17 1uupA1 THR 1206 HA -0.01 0.05 0.89 -0.75 4.39 4.57 1uupA1 THR 1206 HB 0.01 -0.03 -0.33 -0.04 4.32 3.93 1uupA1 THR 1206 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 1uupA1 LEU 1207 H -0.01 0.90 0.23 -0.55 8.37 8.94 1uupA1 LEU 1207 HA 0.03 0.18 0.95 -0.75 4.35 4.75 1uupA1 LEU 1207 HB2 0.01 0.04 -0.15 -0.04 1.64 1.50 1uupA1 LEU 1207 HB3 0.04 -0.05 0.04 -0.04 1.64 1.63 1uupA1 LEU 1207 HG -0.01 -0.09 -0.31 -0.04 1.64 1.19 1uupA1 LEU 1207 HD13 -0.12 0.01 -0.16 -0.04 0.93 0.63 1uupA1 LEU 1207 HD23 0.15 0.02 -0.14 -0.04 0.89 0.88 1uupA1 ASP 1208 H 0.02 0.12 0.16 -0.55 8.40 8.16 1uupA1 ASP 1208 HA 0.00 0.24 0.79 -0.75 4.63 4.91 1uupA1 ASP 1208 HB2 0.01 0.07 0.12 -0.04 2.71 2.87 1uupA1 ASP 1208 HB3 0.01 -0.07 0.23 -0.04 2.70 2.84 1uupA1 SER 1209 H -0.00 0.84 0.38 -0.55 8.46 9.12 1uupA1 SER 1209 HA 0.00 0.02 0.31 -0.75 4.49 4.07 1uupA1 SER 1209 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.92 1uupA1 SER 1209 HB3 -0.01 0.08 0.09 -0.04 3.93 4.04 1uupA1 ASN 1210 H 0.00 -0.03 -0.41 -0.55 8.53 7.55 1uupA1 ASN 1210 HA -0.01 0.29 0.88 -0.75 4.76 5.18 1uupA1 ASN 1210 HB2 -0.00 -0.01 0.02 -0.04 2.88 2.85 1uupA1 ASN 1210 HB3 -0.00 -0.05 0.02 -0.04 2.79 2.72 1uupA1 ASN 1210 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.98 1uupA1 ASN 1210 HD22 -0.00 -0.04 -0.10 -0.04 7.74 7.56 1uupA1 THR 1211 H 0.01 0.17 -0.07 -0.55 8.28 7.84 1uupA1 THR 1211 HA -0.00 0.31 1.01 -0.75 4.39 4.95 1uupA1 THR 1211 HB 0.01 0.03 0.20 -0.04 4.32 4.51 1uupA1 THR 1211 HG23 0.00 -0.01 -0.18 -0.04 1.22 1.00 1uupA1 SER 1212 H 0.01 0.19 0.01 -0.55 8.46 8.13 1uupA1 SER 1212 HA 0.03 0.25 0.81 -0.75 4.49 4.82 1uupA1 SER 1212 HB2 0.05 0.02 -0.07 -0.04 3.95 3.91 1uupA1 SER 1212 HB3 0.08 -0.00 -0.07 -0.04 3.93 3.90 1uupA1 GLN 1213 H 0.01 0.44 0.24 -0.55 8.47 8.61 1uupA1 GLN 1213 HA -0.05 0.18 0.91 -0.75 4.36 4.64 1uupA1 GLN 1213 HB2 -0.05 -0.02 0.02 -0.04 2.15 2.06 1uupA1 GLN 1213 HB3 -0.07 0.00 0.09 -0.04 2.02 2.00 1uupA1 GLN 1213 HG2 -0.03 0.06 -0.35 -0.04 2.40 2.04 1uupA1 GLN 1213 HG3 -0.02 0.15 -0.12 -0.04 2.39 2.36 1uupA1 GLN 1213 HE21 -0.02 -0.05 -0.03 -0.04 6.97 6.83 1uupA1 GLN 1213 HE22 -0.01 0.10 -0.03 -0.04 7.69 7.70 1uupA1 ILE 1214 H -0.14 0.32 0.21 -0.55 8.25 8.09 1uupA1 ILE 1214 HA -0.31 0.32 1.21 -0.75 4.18 4.64 1uupA1 ILE 1214 HB -0.26 -0.05 -0.01 -0.04 1.89 1.53 1uupA1 ILE 1214 HG12 -0.11 0.01 -0.24 -0.04 1.49 1.11 1uupA1 ILE 1214 HG13 -0.10 -0.00 -0.21 -0.04 1.21 0.86 1uupA1 ILE 1214 HG23 -0.53 0.00 -0.14 -0.04 0.93 0.23 1uupA1 ILE 1214 HD13 0.03 0.04 -0.53 -0.04 0.88 0.38 1uupA1 GLU 1215 H -0.33 0.66 0.39 -0.55 8.60 8.77 1uupA1 GLU 1215 HA -0.33 0.25 1.05 -0.75 4.29 4.50 1uupA1 GLU 1215 HB2 -0.11 0.03 0.09 -0.04 2.09 2.07 1uupA1 GLU 1215 HB3 -0.32 -0.02 -0.00 -0.04 1.99 1.61 1uupA1 GLU 1215 HG2 -0.24 0.02 0.08 -0.04 2.34 2.15 1uupA1 GLU 1215 HG3 -0.16 0.03 -0.28 -0.04 2.34 1.89 1uupA1 VAL 1216 H -0.51 0.65 0.41 -0.55 8.24 8.24 1uupA1 VAL 1216 HA -0.45 0.27 1.16 -0.75 4.13 4.36 1uupA1 VAL 1216 HB -0.21 -0.04 0.11 -0.04 2.12 1.93 1uupA1 VAL 1216 HG13 -0.06 -0.00 -0.15 -0.04 0.97 0.71 1uupA1 VAL 1216 HG23 -0.10 0.00 -0.22 -0.04 0.95 0.59 1uupA1 TYR 1217 H -0.60 0.56 0.35 -0.55 8.29 8.05 1uupA1 TYR 1217 HA -0.28 0.19 1.10 -0.75 4.56 4.82 1uupA1 TYR 1217 HB2 -1.31 -0.04 0.12 -0.04 3.06 1.79 1uupA1 TYR 1217 HB3 -0.30 -0.01 -0.03 -0.04 2.98 2.60 1uupA1 TYR 1217 HD2 -0.64 -0.00 -0.14 -0.04 7.15 6.32 1uupA1 TYR 1217 HE2 -0.13 0.01 -0.12 -0.04 6.85 6.58 1uupA1 LEU 1218 H -0.09 0.77 0.39 -0.55 8.37 8.89 1uupA1 LEU 1218 HA -0.01 0.29 1.15 -0.75 4.35 5.03 1uupA1 LEU 1218 HB2 -0.26 -0.03 0.06 -0.04 1.64 1.38 1uupA1 LEU 1218 HB3 -0.35 0.05 0.14 -0.04 1.64 1.45 1uupA1 LEU 1218 HG -0.21 -0.10 -0.29 -0.04 1.64 0.99 1uupA1 LEU 1218 HD13 -0.70 0.01 -0.12 -0.04 0.93 0.08 1uupA1 LEU 1218 HD23 -0.08 0.00 -0.03 -0.04 0.89 0.74 1uupA1 THR 1219 H 0.17 0.54 0.38 -0.55 8.28 8.83 1uupA1 THR 1219 HA 0.11 0.03 0.92 -0.75 4.39 4.70 1uupA1 THR 1219 HB 0.08 0.10 0.14 -0.04 4.32 4.59 1uupA1 THR 1219 HG23 0.06 -0.01 -0.19 -0.04 1.22 1.05 1uupA1 THR 1220 H 0.11 0.13 0.20 -0.55 8.28 8.17 1uupA1 THR 1220 HA 0.08 0.31 0.88 -0.75 4.39 4.91 1uupA1 THR 1220 HB -0.01 0.02 0.12 -0.04 4.32 4.41 1uupA1 THR 1220 HG23 0.09 0.02 -0.02 -0.04 1.22 1.27 1uupA1 LYS 1221 H -0.04 0.37 0.10 -0.55 8.42 8.30 1uupA1 LYS 1221 HA 0.00 0.07 0.25 -0.75 4.32 3.89 1uupA1 LYS 1221 HB2 -0.04 0.05 0.07 -0.04 1.87 1.91 1uupA1 LYS 1221 HB3 -0.03 0.01 0.04 -0.04 1.79 1.77 1uupA1 LYS 1221 HG2 -0.03 -0.07 -0.15 -0.04 1.46 1.17 1uupA1 LYS 1221 HG3 -0.05 0.04 -0.37 -0.04 1.46 1.04 1uupA1 LYS 1221 HD2 -0.05 0.04 -0.02 -0.04 1.69 1.61 1uupA1 LYS 1221 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.53 1uupA1 LYS 1221 HE2 -0.06 -0.15 -0.10 -0.04 2.99 2.64 1uupA1 LYS 1221 HE3 -0.06 0.30 -0.12 -0.04 2.99 3.08