============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 63 rings ring int. center anis. iso. PHE 9 1.000 -73.755 -17.019-107.028 -99.200 -91.000 PHE 13 1.000 -78.716 -18.902-106.474 -99.200 -91.000 HIS 34 0.900 -71.475 -6.601-107.108 -99.200 -91.000 HIS 43 0.900 -89.616 3.630 -96.091 -99.200 -91.000 PHE 46 1.000 -102.386 -2.246 -93.077 -99.200 -91.000 HIS 48 0.900 -92.715 2.773 -92.508 -99.200 -91.000 PHE 56 1.000 -104.560 3.234 -99.217 -99.200 -91.000 PHE 58 1.000 -99.821 3.284-102.375 -99.200 -91.000 PHE 67 1.000 -81.769 1.874-107.495 -99.200 -91.000 HIS 71 0.900 -80.767 1.986-111.877 -99.200 -91.000 HIS 78 0.900 -90.834 -8.267 -96.013 -99.200 -91.000 TRP 82 1.040 -94.549 -9.434 -89.648 -99.200 -91.000 TRP6 82 1.020 -92.913 -7.720 -89.787 -99.200 -91.000 HIS 83 0.900 -95.934 -11.250 -85.847 -99.200 -91.000 TRP 89 1.040 -105.281 2.383 -89.524 -99.200 -91.000 TRP6 89 1.020 -106.691 1.242 -91.056 -99.200 -91.000 PHE 91 1.000 -104.878 -5.619 -86.229 -99.200 -91.000 HIS 97 0.900 -116.099 -0.924 -77.793 -99.200 -91.000 PHE 98 1.000 -108.817 -6.122 -79.879 -99.200 -91.000 HIS 111 0.900 -102.444 -2.213 -96.663 -99.200 -91.000 TYR 119 0.840 -96.223 0.016-105.631 -99.200 -91.000 TYR 124 0.840 -90.174 -11.833-109.148 -99.200 -91.000 TRP 126 1.040 -97.154 -7.873-103.706 -99.200 -91.000 TRP6 126 1.020 -96.648 -6.230-102.063 -99.200 -91.000 TRP 146 1.040 -102.899 -9.086 -89.216 -99.200 -91.000 TRP6 146 1.020 -104.224 -7.789 -90.695 -99.200 -91.000 PHE 154 1.000 -103.840 -15.096 -89.898 -99.200 -91.000 PHE 159 1.000 -100.658 -16.856 -99.053 -99.200 -91.000 TYR 161 0.840 -109.734 -10.847 -98.914 -99.200 -91.000 TYR 163 0.840 -105.366 -16.205-108.369 -99.200 -91.000 PHE 172 1.000 -92.273 -16.377-102.967 -99.200 -91.000 TYR 173 0.840 -95.525 -18.761 -93.660 -99.200 -91.000 TYR 176 0.840 -88.509 -15.464 -86.935 -99.200 -91.000 PHE 180 1.000 -82.861 -22.888 -85.652 -99.200 -91.000 PHE 188 1.000 -94.042 -30.824 -95.669 -99.200 -91.000 HIS 202 0.900 -99.098 -18.412-106.706 -99.200 -91.000 HIS 209 0.900 -83.008 -11.989 -91.236 -99.200 -91.000 TRP 210 1.040 -79.889 -19.161 -91.993 -99.200 -91.000 TRP6 210 1.020 -79.368 -19.994 -94.150 -99.200 -91.000 TYR 227 0.840 -89.450 -25.131 -95.628 -99.200 -91.000 HIS 235 0.900 -88.459 -15.760-104.718 -99.200 -91.000 PHE 244 1.000 -71.398 -9.863 -82.301 -99.200 -91.000 PHE 246 1.000 -81.958 -14.106 -81.145 -99.200 -91.000 HIS 247 0.900 -80.159 -18.037 -76.436 -99.200 -91.000 TYR 268 0.840 -72.422 -14.545 -96.356 -99.200 -91.000 PHE 272 1.000 -74.569 -17.062-101.874 -99.200 -91.000 PHE 275 1.000 -78.568 -20.362-100.182 -99.200 -91.000 TYR 278 0.840 -80.413 -29.147-102.490 -99.200 -91.000 PHE 287 1.000 -76.297 -11.817-100.098 -99.200 -91.000 TRP 288 1.040 -83.701 -7.416 -94.000 -99.200 -91.000 TRP6 288 1.020 -85.380 -7.552 -95.676 -99.200 -91.000 HIS 294 0.900 -79.472 0.239 -93.530 -99.200 -91.000 TRP 296 1.040 -81.697 -7.359 -89.721 -99.200 -91.000 TRP6 296 1.020 -83.092 -8.483 -88.147 -99.200 -91.000 PHE 300 1.000 -83.404 -8.987 -83.084 -99.200 -91.000 HIS 303 0.900 -80.465 1.366 -79.561 -99.200 -91.000 TRP 308 1.040 -68.334 -5.247 -88.541 -99.200 -91.000 TRP6 308 1.020 -68.197 -5.799 -86.259 -99.200 -91.000 PHE 312 1.000 -70.085 -6.301-102.371 -99.200 -91.000 HIS 316 0.900 -70.602 1.334-100.118 -99.200 -91.000 PHE 322 1.000 -67.588 -10.287-104.539 -99.200 -91.000 TRP 323 1.040 -62.722 -11.482-103.180 -99.200 -91.000 TRP6 323 1.020 -62.907 -11.261-105.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n82B1 SER 1004 HA 0.03 -0.07 0.21 -0.75 4.49 3.91 1n82B1 SER 1004 HB2 0.02 -0.04 0.05 -0.04 3.95 3.95 1n82B1 SER 1004 HB3 0.04 -0.05 0.09 -0.04 3.93 3.97 1n82B1 LEU 1005 H 0.08 0.02 0.06 -0.55 8.37 7.99 1n82B1 LEU 1005 HA 0.26 0.06 0.50 -0.75 4.35 4.41 1n82B1 LEU 1005 HB2 0.13 -0.02 -0.05 -0.04 1.64 1.66 1n82B1 LEU 1005 HB3 0.07 0.08 0.05 -0.04 1.64 1.80 1n82B1 LEU 1005 HG 0.05 -0.02 0.08 -0.04 1.64 1.70 1n82B1 LEU 1005 HD13 -0.42 -0.02 0.03 -0.04 0.93 0.48 1n82B1 LEU 1005 HD23 0.25 -0.00 0.01 -0.04 0.89 1.10 1n82B1 PRO 1006 HA 0.10 0.05 0.56 -0.51 4.44 4.64 1n82B1 PRO 1006 HB2 0.07 -0.02 -0.06 -0.04 2.28 2.23 1n82B1 PRO 1006 HB3 0.06 0.05 0.07 -0.04 2.02 2.16 1n82B1 PRO 1006 HG2 0.26 0.02 0.05 -0.04 2.03 2.32 1n82B1 PRO 1006 HG3 0.24 0.06 0.08 -0.04 2.03 2.37 1n82B1 PRO 1006 HD2 0.30 0.02 0.19 -0.04 3.68 4.15 1n82B1 PRO 1006 HD3 0.43 0.15 0.20 -0.04 3.65 4.40 1n82B1 SER 1007 H 0.04 0.11 0.18 -0.55 8.46 8.24 1n82B1 SER 1007 HA 0.02 0.15 0.73 -0.75 4.49 4.63 1n82B1 SER 1007 HB2 -0.10 0.14 0.18 -0.04 3.95 4.12 1n82B1 SER 1007 HB3 -0.01 -0.11 0.23 -0.04 3.93 4.00 1n82B1 LEU 1008 H 0.80 0.18 0.21 -0.55 8.37 9.02 1n82B1 LEU 1008 HA 0.13 0.03 0.29 -0.75 4.35 4.05 1n82B1 LEU 1008 HB2 0.30 0.11 0.17 -0.04 1.64 2.18 1n82B1 LEU 1008 HB3 0.28 0.01 -0.01 -0.04 1.64 1.88 1n82B1 LEU 1008 HG 0.29 0.03 0.08 -0.04 1.64 1.99 1n82B1 LEU 1008 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.86 1n82B1 LEU 1008 HD23 -0.16 -0.01 -0.02 -0.04 0.89 0.67 1n82B1 ARG 1009 H 0.16 0.46 0.03 -0.55 8.46 8.57 1n82B1 ARG 1009 HA 0.19 0.03 0.41 -0.75 4.34 4.21 1n82B1 ARG 1009 HB2 0.07 -0.01 0.02 -0.04 1.90 1.94 1n82B1 ARG 1009 HB3 0.10 -0.01 0.07 -0.04 1.80 1.92 1n82B1 ARG 1009 HG2 0.04 0.02 -0.13 -0.04 1.67 1.56 1n82B1 ARG 1009 HG3 0.03 -0.05 -0.18 -0.04 1.67 1.43 1n82B1 ARG 1009 HD2 0.01 -0.04 -0.12 -0.04 3.22 3.03 1n82B1 ARG 1009 HD3 0.02 0.16 -0.50 -0.04 3.22 2.86 1n82B1 ASP 1010 H 0.05 0.18 -0.38 -0.55 8.40 7.70 1n82B1 ASP 1010 HA 0.00 0.09 0.53 -0.75 4.63 4.50 1n82B1 ASP 1010 HB2 -0.00 0.06 0.19 -0.04 2.71 2.92 1n82B1 ASP 1010 HB3 -0.02 -0.03 0.02 -0.04 2.70 2.64 1n82B1 VAL 1011 H -0.05 0.54 0.03 -0.55 8.24 8.20 1n82B1 VAL 1011 HA -0.20 -0.00 0.41 -0.75 4.13 3.58 1n82B1 VAL 1011 HB -0.43 0.08 0.11 -0.04 2.12 1.85 1n82B1 VAL 1011 HG13 -0.86 -0.01 -0.05 -0.04 0.97 0.01 1n82B1 VAL 1011 HG23 -0.15 0.01 -0.07 -0.04 0.95 0.70 1n82B1 PHE 1012 H 0.02 0.42 -0.38 -0.55 8.34 7.85 1n82B1 PHE 1012 HA -0.12 0.12 0.72 -0.75 4.62 4.58 1n82B1 PHE 1012 HB2 0.10 0.12 0.05 -0.04 3.15 3.38 1n82B1 PHE 1012 HB3 -0.26 -0.07 0.15 -0.04 3.06 2.85 1n82B1 PHE 1012 HD2 -0.01 0.05 -0.03 -0.04 7.28 7.25 1n82B1 PHE 1012 HE2 -0.03 -0.05 -0.09 -0.04 7.38 7.18 1n82B1 PHE 1012 HZ -0.07 0.20 -0.09 -0.04 7.32 7.31 1n82B1 ALA 1013 H -0.02 0.46 -0.46 -0.55 8.40 7.82 1n82B1 ALA 1013 HA 0.03 0.11 0.29 -0.75 4.34 4.01 1n82B1 ALA 1013 HB3 -0.01 -0.02 0.16 -0.04 1.41 1.50 1n82B1 ASN 1014 H -0.04 0.11 -0.27 -0.55 8.53 7.79 1n82B1 ASN 1014 HA -0.02 0.14 0.58 -0.75 4.76 4.71 1n82B1 ASN 1014 HB2 -0.03 0.01 -0.00 -0.04 2.88 2.82 1n82B1 ASN 1014 HB3 -0.01 -0.01 0.12 -0.04 2.79 2.85 1n82B1 ASN 1014 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 1n82B1 ASN 1014 HD22 -0.02 0.02 0.01 -0.04 7.74 7.70 1n82B1 ASP 1015 H -0.13 0.50 -0.36 -0.55 8.40 7.86 1n82B1 ASP 1015 HA -0.13 0.17 0.91 -0.75 4.63 4.82 1n82B1 ASP 1015 HB2 -0.85 0.04 0.11 -0.04 2.71 1.97 1n82B1 ASP 1015 HB3 -0.98 -0.03 -0.04 -0.04 2.70 1.61 1n82B1 PHE 1016 H -0.29 0.56 0.20 -0.55 8.34 8.26 1n82B1 PHE 1016 HA 0.04 0.16 0.38 -0.75 4.62 4.45 1n82B1 PHE 1016 HB2 -0.05 -0.11 -0.37 -0.04 3.15 2.58 1n82B1 PHE 1016 HB3 -0.01 0.13 -0.35 -0.04 3.06 2.79 1n82B1 PHE 1016 HD2 0.01 0.22 -0.27 -0.04 7.28 7.20 1n82B1 PHE 1016 HE2 -0.26 0.04 -0.32 -0.04 7.38 6.80 1n82B1 PHE 1016 HZ 0.06 -0.02 -0.15 -0.04 7.32 7.17 1n82B1 ARG 1017 H 0.12 0.49 0.25 -0.55 8.46 8.76 1n82B1 ARG 1017 HA 0.10 0.12 0.60 -0.75 4.34 4.42 1n82B1 ARG 1017 HB2 -0.01 -0.12 0.08 -0.04 1.90 1.81 1n82B1 ARG 1017 HB3 0.02 -0.05 -0.10 -0.04 1.80 1.62 1n82B1 ARG 1017 HG2 0.00 0.06 0.08 -0.04 1.67 1.76 1n82B1 ARG 1017 HG3 0.01 0.14 0.13 -0.04 1.67 1.90 1n82B1 ARG 1017 HD2 -0.09 -0.10 -0.03 -0.04 3.22 2.96 1n82B1 ARG 1017 HD3 -0.07 0.10 -0.02 -0.04 3.22 3.19 1n82B1 ILE 1018 H 0.13 0.14 0.19 -0.55 8.25 8.16 1n82B1 ILE 1018 HA 0.18 0.38 0.99 -0.75 4.18 4.98 1n82B1 ILE 1018 HB 0.21 -0.03 0.15 -0.04 1.89 2.19 1n82B1 ILE 1018 HG12 0.34 0.12 -0.28 -0.04 1.49 1.63 1n82B1 ILE 1018 HG13 0.40 -0.01 -0.32 -0.04 1.21 1.24 1n82B1 ILE 1018 HG23 0.30 -0.03 -0.12 -0.04 0.93 1.05 1n82B1 ILE 1018 HD13 0.32 0.01 -0.04 -0.04 0.88 1.14 1n82B1 GLY 1019 H 0.14 0.61 0.37 -0.55 8.43 9.01 1n82B1 GLY 1019 HA2 0.07 0.36 1.05 -0.51 4.01 4.98 1n82B1 GLY 1019 HA3 0.05 -0.07 0.13 -0.51 4.01 3.60 1n82B1 ALA 1020 H 0.03 0.48 0.29 -0.55 8.40 8.66 1n82B1 ALA 1020 HA 0.10 0.28 0.85 -0.75 4.34 4.81 1n82B1 ALA 1020 HB3 -0.01 0.00 -0.05 -0.04 1.41 1.31 1n82B1 ALA 1021 H -0.13 0.36 0.33 -0.55 8.40 8.41 1n82B1 ALA 1021 HA -0.40 0.27 0.81 -0.75 4.34 4.27 1n82B1 ALA 1021 HB3 -1.34 -0.03 -0.01 -0.04 1.41 -0.01 1n82B1 VAL 1022 H -0.28 0.57 0.41 -0.55 8.24 8.40 1n82B1 VAL 1022 HA -0.24 0.12 0.80 -0.75 4.13 4.06 1n82B1 VAL 1022 HB -0.21 -0.05 -0.01 -0.04 2.12 1.81 1n82B1 VAL 1022 HG13 -0.13 0.06 -0.37 -0.04 0.97 0.50 1n82B1 VAL 1022 HG23 -0.11 0.03 -0.22 -0.04 0.95 0.62 1n82B1 ASN 1023 H -0.21 0.13 0.19 -0.55 8.53 8.09 1n82B1 ASN 1023 HA -0.03 0.20 0.44 -0.75 4.76 4.61 1n82B1 ASN 1023 HB2 0.10 0.09 0.20 -0.04 2.88 3.23 1n82B1 ASN 1023 HB3 0.02 0.03 0.10 -0.04 2.79 2.90 1n82B1 ASN 1023 HD21 -0.13 0.07 -0.04 -0.04 7.03 6.89 1n82B1 ASN 1023 HD22 -0.01 0.06 -0.06 -0.04 7.74 7.68 1n82B1 PRO 1024 HA -0.16 0.14 0.37 -0.51 4.44 4.28 1n82B1 PRO 1024 HB2 -0.13 0.01 0.05 -0.04 2.28 2.17 1n82B1 PRO 1024 HB3 -0.11 0.11 0.08 -0.04 2.02 2.07 1n82B1 PRO 1024 HG2 -0.23 0.04 0.13 -0.04 2.03 1.92 1n82B1 PRO 1024 HG3 -0.14 0.13 0.09 -0.04 2.03 2.07 1n82B1 PRO 1024 HD2 -0.30 0.09 0.21 -0.04 3.68 3.64 1n82B1 PRO 1024 HD3 -0.22 0.11 0.19 -0.04 3.65 3.69 1n82B1 VAL 1025 H -0.10 0.07 -0.19 -0.55 8.24 7.47 1n82B1 VAL 1025 HA -0.08 0.17 0.64 -0.75 4.13 4.11 1n82B1 VAL 1025 HB -0.06 -0.06 0.08 -0.04 2.12 2.04 1n82B1 VAL 1025 HG13 -0.04 0.03 -0.11 -0.04 0.97 0.80 1n82B1 VAL 1025 HG23 -0.03 0.02 0.01 -0.04 0.95 0.91 1n82B1 THR 1026 H -0.20 0.03 -0.08 -0.55 8.28 7.49 1n82B1 THR 1026 HA -0.16 0.11 0.47 -0.75 4.39 4.05 1n82B1 THR 1026 HB -0.25 0.07 0.07 -0.04 4.32 4.17 1n82B1 THR 1026 HG23 -0.65 0.01 -0.02 -0.04 1.22 0.52 1n82B1 ILE 1027 H -0.24 0.44 -0.20 -0.55 8.25 7.69 1n82B1 ILE 1027 HA -0.44 0.07 0.40 -0.75 4.18 3.46 1n82B1 ILE 1027 HB -0.37 0.05 0.06 -0.04 1.89 1.59 1n82B1 ILE 1027 HG12 -0.77 0.07 -0.07 -0.04 1.49 0.67 1n82B1 ILE 1027 HG13 -0.34 -0.11 -0.08 -0.04 1.21 0.63 1n82B1 ILE 1027 HG23 -1.08 0.02 -0.15 -0.04 0.93 -0.33 1n82B1 ILE 1027 HD13 -0.25 -0.00 -0.18 -0.04 0.88 0.41 1n82B1 GLU 1028 H -0.17 0.30 -0.26 -0.55 8.60 7.91 1n82B1 GLU 1028 HA -0.12 0.10 0.50 -0.75 4.29 4.02 1n82B1 GLU 1028 HB2 -0.08 0.07 0.17 -0.04 2.09 2.21 1n82B1 GLU 1028 HB3 -0.05 -0.02 0.05 -0.04 1.99 1.92 1n82B1 GLU 1028 HG2 -0.11 0.12 0.10 -0.04 2.34 2.42 1n82B1 GLU 1028 HG3 -0.06 -0.04 0.05 -0.04 2.34 2.25 1n82B1 MET 1029 H -0.10 0.43 0.03 -0.55 8.47 8.29 1n82B1 MET 1029 HA -0.01 0.08 0.44 -0.75 4.52 4.28 1n82B1 MET 1029 HB2 -0.03 0.00 0.09 -0.04 2.15 2.17 1n82B1 MET 1029 HB3 -0.05 -0.07 0.10 -0.04 2.03 1.97 1n82B1 MET 1029 HG2 0.09 -0.01 -0.14 -0.04 2.63 2.53 1n82B1 MET 1029 HG3 0.03 0.02 0.06 -0.04 2.56 2.63 1n82B1 MET 1029 HE3 0.06 -0.00 -0.16 -0.04 2.10 1.96 1n82B1 GLN 1030 H -0.12 0.63 -0.29 -0.55 8.47 8.15 1n82B1 GLN 1030 HA -0.08 0.18 0.90 -0.75 4.36 4.60 1n82B1 GLN 1030 HB2 -0.18 0.13 0.04 -0.04 2.15 2.10 1n82B1 GLN 1030 HB3 -0.29 -0.10 0.12 -0.04 2.02 1.71 1n82B1 GLN 1030 HG2 -0.15 0.04 -0.15 -0.04 2.40 2.11 1n82B1 GLN 1030 HG3 -0.06 -0.07 -0.24 -0.04 2.39 1.98 1n82B1 GLN 1030 HE21 0.02 -0.06 0.13 -0.04 6.97 7.02 1n82B1 GLN 1030 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 1n82B1 LYS 1031 H -0.08 0.36 -0.28 -0.55 8.42 7.86 1n82B1 LYS 1031 HA -0.12 0.03 0.25 -0.75 4.32 3.73 1n82B1 LYS 1031 HB2 -0.10 0.28 0.27 -0.04 1.87 2.28 1n82B1 LYS 1031 HB3 -0.03 -0.07 0.13 -0.04 1.79 1.78 1n82B1 LYS 1031 HG2 0.03 -0.03 -0.19 -0.04 1.46 1.22 1n82B1 LYS 1031 HG3 0.11 -0.01 0.03 -0.04 1.46 1.55 1n82B1 LYS 1031 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.65 1n82B1 LYS 1031 HD3 0.12 0.01 -0.03 -0.04 1.68 1.74 1n82B1 LYS 1031 HE2 -0.02 -0.03 -0.08 -0.04 2.99 2.83 1n82B1 LYS 1031 HE3 -0.06 0.06 0.02 -0.04 2.99 2.97 1n82B1 GLN 1032 H -0.04 0.12 -0.17 -0.55 8.47 7.83 1n82B1 GLN 1032 HA -0.05 0.12 0.37 -0.75 4.36 4.06 1n82B1 GLN 1032 HB2 -0.02 0.01 0.08 -0.04 2.15 2.17 1n82B1 GLN 1032 HB3 -0.03 0.00 0.03 -0.04 2.02 1.98 1n82B1 GLN 1032 HG2 -0.03 0.01 -0.01 -0.04 2.40 2.34 1n82B1 GLN 1032 HG3 -0.06 0.01 -0.05 -0.04 2.39 2.26 1n82B1 GLN 1032 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.93 1n82B1 GLN 1032 HE22 -0.06 0.00 0.01 -0.04 7.69 7.61 1n82B1 LEU 1033 H -0.15 0.10 -0.22 -0.55 8.37 7.55 1n82B1 LEU 1033 HA -0.15 0.08 0.38 -0.75 4.35 3.91 1n82B1 LEU 1033 HB2 -0.35 0.09 0.12 -0.04 1.64 1.45 1n82B1 LEU 1033 HB3 -0.40 -0.02 -0.11 -0.04 1.64 1.07 1n82B1 LEU 1033 HG -0.47 0.00 0.04 -0.04 1.64 1.17 1n82B1 LEU 1033 HD13 -0.72 -0.03 -0.08 -0.04 0.93 0.06 1n82B1 LEU 1033 HD23 -0.97 0.04 0.00 -0.04 0.89 -0.07 1n82B1 LEU 1034 H -0.11 0.51 -0.15 -0.55 8.37 8.08 1n82B1 LEU 1034 HA -0.01 -0.04 0.43 -0.75 4.35 3.98 1n82B1 LEU 1034 HB2 0.07 0.15 0.13 -0.04 1.64 1.94 1n82B1 LEU 1034 HB3 0.15 0.02 -0.03 -0.04 1.64 1.73 1n82B1 LEU 1034 HG -0.12 0.05 -0.02 -0.04 1.64 1.52 1n82B1 LEU 1034 HD13 -0.18 -0.01 -0.16 -0.04 0.93 0.54 1n82B1 LEU 1034 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 1n82B1 ILE 1035 H -0.04 0.59 -0.02 -0.55 8.25 8.23 1n82B1 ILE 1035 HA -0.14 0.10 0.37 -0.75 4.18 3.76 1n82B1 ILE 1035 HB -0.08 -0.01 0.17 -0.04 1.89 1.94 1n82B1 ILE 1035 HG12 -0.66 0.03 0.03 -0.04 1.49 0.84 1n82B1 ILE 1035 HG13 -0.13 0.05 0.10 -0.04 1.21 1.18 1n82B1 ILE 1035 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.75 1n82B1 ILE 1035 HD13 -0.07 -0.04 -0.06 -0.04 0.88 0.67 1n82B1 ASP 1036 H -0.11 0.50 -0.24 -0.55 8.40 8.01 1n82B1 ASP 1036 HA -0.16 0.06 0.46 -0.75 4.63 4.23 1n82B1 ASP 1036 HB2 -0.24 0.04 0.15 -0.04 2.71 2.62 1n82B1 ASP 1036 HB3 -0.48 -0.07 0.04 -0.04 2.70 2.14 1n82B1 HIS 1037 H -0.02 0.35 -0.19 -0.55 8.41 8.00 1n82B1 HIS 1037 HA 0.04 0.07 1.09 -0.75 4.63 5.07 1n82B1 HIS 1037 HB2 -0.03 0.14 0.08 -0.04 3.26 3.40 1n82B1 HIS 1037 HB3 0.10 -0.12 0.01 -0.04 3.20 3.15 1n82B1 HIS 1037 HD2 -0.30 0.08 0.06 -0.04 6.97 6.76 1n82B1 HIS 1037 HE1 0.19 0.34 0.03 -0.04 7.75 8.26 1n82B1 VAL 1038 H 0.05 0.60 0.25 -0.55 8.24 8.59 1n82B1 VAL 1038 HA 0.12 0.13 0.84 -0.75 4.13 4.47 1n82B1 VAL 1038 HB 0.07 0.11 0.29 -0.04 2.12 2.55 1n82B1 VAL 1038 HG13 0.08 -0.03 -0.16 -0.04 0.97 0.82 1n82B1 VAL 1038 HG23 0.04 0.02 -0.01 -0.04 0.95 0.96 1n82B1 ASN 1039 H 0.06 0.40 0.40 -0.55 8.53 8.86 1n82B1 ASN 1039 HA -0.01 0.27 0.62 -0.75 4.76 4.89 1n82B1 ASN 1039 HB2 -0.02 0.06 0.33 -0.04 2.88 3.21 1n82B1 ASN 1039 HB3 0.01 0.09 0.09 -0.04 2.79 2.94 1n82B1 ASN 1039 HD21 0.05 0.07 0.07 -0.04 7.03 7.18 1n82B1 ASN 1039 HD22 0.02 0.06 0.05 -0.04 7.74 7.83 1n82B1 SER 1040 H 0.03 0.32 0.25 -0.55 8.46 8.51 1n82B1 SER 1040 HA -0.01 0.29 0.54 -0.75 4.49 4.56 1n82B1 SER 1040 HB2 -0.00 0.10 -0.20 -0.04 3.95 3.82 1n82B1 SER 1040 HB3 0.02 -0.11 -0.29 -0.04 3.93 3.51 1n82B1 ILE 1041 H -0.00 0.57 0.22 -0.55 8.25 8.48 1n82B1 ILE 1041 HA -0.01 0.24 0.89 -0.75 4.18 4.55 1n82B1 ILE 1041 HB 0.01 0.11 0.07 -0.04 1.89 2.03 1n82B1 ILE 1041 HG12 0.04 -0.04 -0.59 -0.04 1.49 0.85 1n82B1 ILE 1041 HG13 0.12 0.02 -0.17 -0.04 1.21 1.14 1n82B1 ILE 1041 HG23 0.01 -0.03 -0.23 -0.04 0.93 0.64 1n82B1 ILE 1041 HD13 0.09 -0.00 -0.02 -0.04 0.88 0.91 1n82B1 THR 1042 H -0.09 0.56 0.26 -0.55 8.28 8.46 1n82B1 THR 1042 HA -0.09 0.31 0.88 -0.75 4.39 4.74 1n82B1 THR 1042 HB -0.09 -0.09 -0.07 -0.04 4.32 4.03 1n82B1 THR 1042 HG23 0.05 0.07 -0.19 -0.04 1.22 1.12 1n82B1 ALA 1043 H -0.06 0.25 0.11 -0.55 8.40 8.16 1n82B1 ALA 1043 HA -0.08 0.21 0.82 -0.75 4.34 4.53 1n82B1 ALA 1043 HB3 0.03 -0.03 0.10 -0.04 1.41 1.47 1n82B1 GLU 1044 H -0.20 0.62 0.31 -0.55 8.60 8.78 1n82B1 GLU 1044 HA -0.49 0.10 0.39 -0.75 4.29 3.53 1n82B1 GLU 1044 HB2 -0.45 -0.01 -0.08 -0.04 2.09 1.52 1n82B1 GLU 1044 HB3 -0.14 -0.08 -0.05 -0.04 1.99 1.68 1n82B1 GLU 1044 HG2 0.01 0.02 -0.19 -0.04 2.34 2.14 1n82B1 GLU 1044 HG3 -0.67 0.03 -0.03 -0.04 2.34 1.63 1n82B1 ASN 1045 H -0.04 -0.12 -0.07 -0.55 8.53 7.76 1n82B1 ASN 1045 HA 0.16 0.28 0.89 -0.75 4.76 5.34 1n82B1 ASN 1045 HB2 -0.36 -0.06 -0.03 -0.04 2.88 2.39 1n82B1 ASN 1045 HB3 -0.27 0.02 -0.05 -0.04 2.79 2.45 1n82B1 ASN 1045 HD21 0.13 0.03 -0.15 -0.04 7.03 6.99 1n82B1 ASN 1045 HD22 0.01 -0.07 -0.18 -0.04 7.74 7.46 1n82B1 HIS 1046 H 0.04 -0.02 0.07 -0.55 8.41 7.96 1n82B1 HIS 1046 HA -0.03 0.17 0.11 -0.75 4.63 4.13 1n82B1 HIS 1046 HB2 -0.02 -0.01 0.05 -0.04 3.26 3.25 1n82B1 HIS 1046 HB3 0.03 0.01 0.10 -0.04 3.20 3.29 1n82B1 HIS 1046 HD2 -0.10 -0.06 0.14 -0.04 6.97 6.91 1n82B1 HIS 1046 HE1 -0.15 0.06 0.01 -0.04 7.75 7.62 1n82B1 MET 1047 H 0.18 0.11 -0.37 -0.55 8.47 7.84 1n82B1 MET 1047 HA 0.30 0.24 0.81 -0.75 4.52 5.11 1n82B1 MET 1047 HB2 0.17 0.15 0.06 -0.04 2.15 2.48 1n82B1 MET 1047 HB3 0.40 -0.02 0.00 -0.04 2.03 2.37 1n82B1 MET 1047 HG2 0.19 0.09 -0.01 -0.04 2.63 2.86 1n82B1 MET 1047 HG3 0.08 -0.18 -0.20 -0.04 2.56 2.23 1n82B1 MET 1047 HE3 -0.33 0.00 -0.07 -0.04 2.10 1.66 1n82B1 LYS 1048 H 0.27 0.32 -0.02 -0.55 8.42 8.43 1n82B1 LYS 1048 HA 0.27 0.20 0.87 -0.75 4.32 4.91 1n82B1 LYS 1048 HB2 0.35 0.09 0.17 -0.04 1.87 2.43 1n82B1 LYS 1048 HB3 0.33 0.00 0.13 -0.04 1.79 2.21 1n82B1 LYS 1048 HG2 0.19 -0.03 -0.04 -0.04 1.46 1.54 1n82B1 LYS 1048 HG3 0.22 0.02 -0.10 -0.04 1.46 1.55 1n82B1 LYS 1048 HD2 0.33 -0.01 0.12 -0.04 1.69 2.09 1n82B1 LYS 1048 HD3 0.57 -0.07 -0.01 -0.04 1.68 2.13 1n82B1 LYS 1048 HE2 0.09 -0.08 -0.09 -0.04 2.99 2.86 1n82B1 LYS 1048 HE3 0.36 0.16 -0.06 -0.04 2.99 3.41 1n82B1 PHE 1049 H 0.39 0.23 0.21 -0.55 8.34 8.62 1n82B1 PHE 1049 HA 0.21 0.06 0.28 -0.75 4.62 4.42 1n82B1 PHE 1049 HB2 0.06 0.15 0.25 -0.04 3.15 3.56 1n82B1 PHE 1049 HB3 0.01 0.06 0.30 -0.04 3.06 3.39 1n82B1 PHE 1049 HD2 -0.16 0.11 -0.04 -0.04 7.28 7.16 1n82B1 PHE 1049 HE2 -0.13 0.04 0.01 -0.04 7.38 7.26 1n82B1 PHE 1049 HZ -0.28 -0.01 -0.02 -0.04 7.32 6.97 1n82B1 GLU 1050 H 0.18 0.49 0.02 -0.55 8.60 8.75 1n82B1 GLU 1050 HA 0.17 0.09 0.23 -0.75 4.29 4.03 1n82B1 GLU 1050 HB2 -0.09 -0.02 0.00 -0.04 2.09 1.95 1n82B1 GLU 1050 HB3 -0.03 -0.04 -0.20 -0.04 1.99 1.68 1n82B1 GLU 1050 HG2 -0.07 0.03 -0.01 -0.04 2.34 2.25 1n82B1 GLU 1050 HG3 -0.73 0.04 -0.33 -0.04 2.34 1.28 1n82B1 HIS 1051 H 0.19 0.36 -0.52 -0.55 8.41 7.89 1n82B1 HIS 1051 HA 0.12 0.10 0.72 -0.75 4.63 4.82 1n82B1 HIS 1051 HB2 0.14 0.11 -0.00 -0.04 3.26 3.47 1n82B1 HIS 1051 HB3 0.20 -0.05 0.10 -0.04 3.20 3.40 1n82B1 HIS 1051 HD2 0.03 0.17 -0.02 -0.04 6.97 7.11 1n82B1 HIS 1051 HE1 0.05 -0.01 -0.05 -0.04 7.75 7.70 1n82B1 LEU 1052 H 0.19 0.35 -0.18 -0.55 8.37 8.18 1n82B1 LEU 1052 HA 0.01 0.22 1.01 -0.75 4.35 4.84 1n82B1 LEU 1052 HB2 0.19 0.05 -0.03 -0.04 1.64 1.82 1n82B1 LEU 1052 HB3 0.01 -0.07 -0.05 -0.04 1.64 1.49 1n82B1 LEU 1052 HG 0.27 0.02 -0.33 -0.04 1.64 1.57 1n82B1 LEU 1052 HD13 0.35 -0.01 -0.11 -0.04 0.93 1.12 1n82B1 LEU 1052 HD23 0.30 0.03 0.04 -0.04 0.89 1.22 1n82B1 GLN 1053 H 0.10 0.61 0.04 -0.55 8.47 8.68 1n82B1 GLN 1053 HA -0.27 0.40 0.94 -0.75 4.36 4.67 1n82B1 GLN 1053 HB2 -0.11 -0.02 -0.14 -0.04 2.15 1.84 1n82B1 GLN 1053 HB3 0.03 -0.04 0.14 -0.04 2.02 2.10 1n82B1 GLN 1053 HG2 -0.13 0.13 -0.07 -0.04 2.40 2.29 1n82B1 GLN 1053 HG3 -1.24 0.05 -0.10 -0.04 2.39 1.06 1n82B1 GLN 1053 HE21 0.49 0.00 -0.01 -0.04 6.97 7.41 1n82B1 GLN 1053 HE22 0.39 0.04 -0.00 -0.04 7.69 8.07 1n82B1 PRO 1054 HA 0.22 0.02 0.42 -0.51 4.44 4.59 1n82B1 PRO 1054 HB2 0.05 -0.06 -0.03 -0.04 2.28 2.20 1n82B1 PRO 1054 HB3 0.06 0.14 0.14 -0.04 2.02 2.32 1n82B1 PRO 1054 HG2 -0.02 -0.02 -0.01 -0.04 2.03 1.95 1n82B1 PRO 1054 HG3 0.03 -0.01 -0.04 -0.04 2.03 1.98 1n82B1 PRO 1054 HD2 -0.07 0.39 -0.02 -0.04 3.68 3.93 1n82B1 PRO 1054 HD3 0.04 0.06 -0.38 -0.04 3.65 3.32 1n82B1 GLU 1055 H -0.09 0.35 -0.14 -0.55 8.60 8.16 1n82B1 GLU 1055 HA -0.47 0.09 0.66 -0.75 4.29 3.82 1n82B1 GLU 1055 HB2 -0.24 0.01 -0.08 -0.04 2.09 1.74 1n82B1 GLU 1055 HB3 -0.31 -0.01 0.07 -0.04 1.99 1.70 1n82B1 GLU 1055 HG2 -0.05 0.05 -0.09 -0.04 2.34 2.20 1n82B1 GLU 1055 HG3 -0.05 -0.08 -0.35 -0.04 2.34 1.82 1n82B1 GLU 1056 H -1.50 0.11 0.06 -0.55 8.60 6.72 1n82B1 GLU 1056 HA -1.38 0.07 0.35 -0.75 4.29 2.57 1n82B1 GLU 1056 HB2 -1.98 0.02 0.06 -0.04 2.09 0.15 1n82B1 GLU 1056 HB3 -0.71 -0.01 0.10 -0.04 1.99 1.33 1n82B1 GLU 1056 HG2 -0.32 0.02 -0.20 -0.04 2.34 1.80 1n82B1 GLU 1056 HG3 -0.46 -0.00 0.00 -0.04 2.34 1.84 1n82B1 GLY 1057 H -0.44 0.17 0.13 -0.55 8.43 7.74 1n82B1 GLY 1057 HA2 -0.04 0.00 0.31 -0.51 4.01 3.78 1n82B1 GLY 1057 HA3 -0.14 0.12 0.55 -0.51 4.01 4.03 1n82B1 LYS 1058 H -0.39 0.50 -0.47 -0.55 8.42 7.50 1n82B1 LYS 1058 HA -0.08 0.15 0.84 -0.75 4.32 4.48 1n82B1 LYS 1058 HB2 -0.15 0.00 -0.11 -0.04 1.87 1.57 1n82B1 LYS 1058 HB3 -0.18 -0.13 0.10 -0.04 1.79 1.55 1n82B1 LYS 1058 HG2 -0.06 0.03 -0.27 -0.04 1.46 1.11 1n82B1 LYS 1058 HG3 -0.04 0.03 -0.04 -0.04 1.46 1.37 1n82B1 LYS 1058 HD2 -0.06 0.00 -0.07 -0.04 1.69 1.52 1n82B1 LYS 1058 HD3 -0.06 -0.06 -0.08 -0.04 1.68 1.44 1n82B1 LYS 1058 HE2 -0.01 -0.00 -0.09 -0.04 2.99 2.85 1n82B1 LYS 1058 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.90 1n82B1 PHE 1059 H 0.13 0.21 0.09 -0.55 8.34 8.21 1n82B1 PHE 1059 HA -0.22 0.46 1.00 -0.75 4.62 5.10 1n82B1 PHE 1059 HB2 -0.04 -0.03 0.13 -0.04 3.15 3.17 1n82B1 PHE 1059 HB3 -0.71 -0.01 0.01 -0.04 3.06 2.31 1n82B1 PHE 1059 HD2 -0.21 0.07 -0.09 -0.04 7.28 7.02 1n82B1 PHE 1059 HE2 -0.05 -0.00 -0.05 -0.04 7.38 7.24 1n82B1 PHE 1059 HZ 0.06 -0.00 -0.10 -0.04 7.32 7.24 1n82B1 THR 1060 H -0.18 0.65 0.11 -0.55 8.28 8.31 1n82B1 THR 1060 HA 0.03 0.10 0.91 -0.75 4.39 4.68 1n82B1 THR 1060 HB 0.06 -0.13 0.16 -0.04 4.32 4.37 1n82B1 THR 1060 HG23 0.01 0.01 -0.22 -0.04 1.22 0.98 1n82B1 PHE 1061 H 0.14 0.26 -0.04 -0.55 8.34 8.14 1n82B1 PHE 1061 HA 0.20 0.21 0.69 -0.75 4.62 4.97 1n82B1 PHE 1061 HB2 0.09 0.04 0.04 -0.04 3.15 3.27 1n82B1 PHE 1061 HB3 0.18 -0.03 0.12 -0.04 3.06 3.29 1n82B1 PHE 1061 HD2 0.18 -0.02 -0.00 -0.04 7.28 7.40 1n82B1 PHE 1061 HE2 -0.07 0.01 -0.03 -0.04 7.38 7.24 1n82B1 PHE 1061 HZ -0.29 0.02 -0.20 -0.04 7.32 6.80 1n82B1 GLN 1062 H 0.14 0.14 -0.29 -0.55 8.47 7.91 1n82B1 GLN 1062 HA 0.13 0.10 0.18 -0.75 4.36 4.02 1n82B1 GLN 1062 HB2 0.06 -0.02 0.09 -0.04 2.15 2.24 1n82B1 GLN 1062 HB3 0.05 0.03 0.03 -0.04 2.02 2.09 1n82B1 GLN 1062 HG2 0.06 0.05 0.03 -0.04 2.40 2.51 1n82B1 GLN 1062 HG3 0.11 -0.00 0.04 -0.04 2.39 2.49 1n82B1 GLN 1062 HE21 0.05 0.04 0.03 -0.04 6.97 7.05 1n82B1 GLN 1062 HE22 0.05 0.02 0.03 -0.04 7.69 7.74 1n82B1 GLU 1063 H 0.06 0.21 -0.07 -0.55 8.60 8.25 1n82B1 GLU 1063 HA -0.08 0.09 0.49 -0.75 4.29 4.04 1n82B1 GLU 1063 HB2 -0.14 0.12 0.14 -0.04 2.09 2.17 1n82B1 GLU 1063 HB3 -0.59 -0.09 0.09 -0.04 1.99 1.36 1n82B1 GLU 1063 HG2 -0.06 -0.03 0.07 -0.04 2.34 2.27 1n82B1 GLU 1063 HG3 -0.23 0.06 0.07 -0.04 2.34 2.19 1n82B1 ALA 1064 H 0.16 0.24 -0.12 -0.55 8.40 8.13 1n82B1 ALA 1064 HA 0.06 -0.06 0.42 -0.75 4.34 4.00 1n82B1 ALA 1064 HB3 0.24 0.10 0.06 -0.04 1.41 1.77 1n82B1 ASP 1065 H 0.22 0.71 -0.15 -0.55 8.40 8.64 1n82B1 ASP 1065 HA 0.22 0.05 0.40 -0.75 4.63 4.55 1n82B1 ASP 1065 HB2 0.13 0.11 0.11 -0.04 2.71 3.02 1n82B1 ASP 1065 HB3 0.11 -0.03 -0.04 -0.04 2.70 2.70 1n82B1 ARG 1066 H 0.05 0.41 -0.19 -0.55 8.46 8.17 1n82B1 ARG 1066 HA 0.05 0.05 0.45 -0.75 4.34 4.13 1n82B1 ARG 1066 HB2 -0.03 0.09 0.21 -0.04 1.90 2.12 1n82B1 ARG 1066 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.70 1n82B1 ARG 1066 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 1n82B1 ARG 1066 HG3 0.02 0.11 0.09 -0.04 1.67 1.86 1n82B1 ARG 1066 HD2 -0.04 -0.07 -0.00 -0.04 3.22 3.06 1n82B1 ARG 1066 HD3 -0.04 -0.05 0.01 -0.04 3.22 3.11 1n82B1 ILE 1067 H 0.00 0.42 -0.19 -0.55 8.25 7.94 1n82B1 ILE 1067 HA 0.03 0.01 0.35 -0.75 4.18 3.82 1n82B1 ILE 1067 HB -0.03 0.15 0.12 -0.04 1.89 2.09 1n82B1 ILE 1067 HG12 -0.07 -0.08 -0.21 -0.04 1.49 1.09 1n82B1 ILE 1067 HG13 -0.06 0.10 -0.00 -0.04 1.21 1.21 1n82B1 ILE 1067 HG23 -0.03 -0.01 -0.24 -0.04 0.93 0.61 1n82B1 ILE 1067 HD13 0.00 -0.05 -0.03 -0.04 0.88 0.77 1n82B1 VAL 1068 H -0.00 0.61 -0.12 -0.55 8.24 8.18 1n82B1 VAL 1068 HA -0.02 0.03 0.36 -0.75 4.13 3.75 1n82B1 VAL 1068 HB 0.04 0.06 0.10 -0.04 2.12 2.28 1n82B1 VAL 1068 HG13 0.06 0.02 -0.15 -0.04 0.97 0.86 1n82B1 VAL 1068 HG23 -0.35 0.01 -0.05 -0.04 0.95 0.51 1n82B1 ASP 1069 H 0.07 0.65 -0.15 -0.55 8.40 8.42 1n82B1 ASP 1069 HA 0.03 0.04 0.40 -0.75 4.63 4.35 1n82B1 ASP 1069 HB2 0.07 0.05 0.16 -0.04 2.71 2.95 1n82B1 ASP 1069 HB3 0.05 -0.05 -0.04 -0.04 2.70 2.63 1n82B1 PHE 1070 H 0.20 0.51 -0.21 -0.55 8.34 8.29 1n82B1 PHE 1070 HA 0.11 0.01 0.46 -0.75 4.62 4.44 1n82B1 PHE 1070 HB2 0.02 -0.03 0.08 -0.04 3.15 3.17 1n82B1 PHE 1070 HB3 -0.00 0.10 0.13 -0.04 3.06 3.25 1n82B1 PHE 1070 HD2 0.03 0.00 -0.10 -0.04 7.28 7.17 1n82B1 PHE 1070 HE2 -0.18 -0.01 -0.09 -0.04 7.38 7.06 1n82B1 PHE 1070 HZ -0.27 0.01 -0.04 -0.04 7.32 6.98 1n82B1 ALA 1071 H 0.14 0.48 -0.20 -0.55 8.40 8.27 1n82B1 ALA 1071 HA -0.15 -0.01 0.21 -0.75 4.34 3.65 1n82B1 ALA 1071 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37 1n82B1 CYS 1072 H -0.02 0.67 -0.10 -0.55 8.50 8.50 1n82B1 CYS 1072 HA -0.06 0.06 0.41 -0.75 4.58 4.24 1n82B1 CYS 1072 HB2 -0.02 0.03 0.13 -0.04 2.97 3.08 1n82B1 CYS 1072 HB3 -0.03 -0.06 0.06 -0.04 2.97 2.90 1n82B1 SER 1073 H -0.12 0.54 -0.33 -0.55 8.46 8.01 1n82B1 SER 1073 HA -0.18 0.00 0.39 -0.75 4.49 3.95 1n82B1 SER 1073 HB2 -0.58 0.00 -0.01 -0.04 3.95 3.32 1n82B1 SER 1073 HB3 -0.31 -0.11 0.14 -0.04 3.93 3.60 1n82B1 HIS 1074 H -0.19 0.42 -0.50 -0.55 8.41 7.60 1n82B1 HIS 1074 HA -0.15 0.13 0.84 -0.75 4.63 4.70 1n82B1 HIS 1074 HB2 -0.43 0.02 0.02 -0.04 3.26 2.83 1n82B1 HIS 1074 HB3 -0.23 0.00 0.15 -0.04 3.20 3.07 1n82B1 HIS 1074 HD2 -0.14 0.01 0.00 -0.04 6.97 6.80 1n82B1 HIS 1074 HE1 -0.02 -0.10 -0.05 -0.04 7.75 7.54 1n82B1 ARG 1075 H -0.10 0.32 -0.15 -0.55 8.46 7.97 1n82B1 ARG 1075 HA -0.06 0.01 0.31 -0.75 4.34 3.84 1n82B1 MET 1076 H -0.07 0.54 -0.13 -0.55 8.47 8.26 1n82B1 MET 1076 HA -0.05 0.19 0.84 -0.75 4.52 4.75 1n82B1 MET 1076 HB2 -0.06 -0.12 -0.04 -0.04 2.15 1.88 1n82B1 MET 1076 HB3 -0.03 -0.09 -0.32 -0.04 2.03 1.55 1n82B1 MET 1076 HG2 -0.04 0.04 -0.24 -0.04 2.63 2.36 1n82B1 MET 1076 HG3 -0.07 0.24 -0.35 -0.04 2.56 2.34 1n82B1 MET 1076 HE3 -0.13 0.03 -0.19 -0.04 2.10 1.78 1n82B1 ALA 1077 H -0.07 0.60 0.20 -0.55 8.40 8.58 1n82B1 ALA 1077 HA -0.08 0.18 0.65 -0.75 4.34 4.34 1n82B1 ALA 1077 HB3 -0.24 -0.02 0.12 -0.04 1.41 1.23 1n82B1 VAL 1078 H 0.10 0.21 0.26 -0.55 8.24 8.26 1n82B1 VAL 1078 HA -0.02 0.27 1.00 -0.75 4.13 4.63 1n82B1 VAL 1078 HB -0.06 0.02 0.14 -0.04 2.12 2.17 1n82B1 VAL 1078 HG13 -0.19 -0.03 -0.26 -0.04 0.97 0.44 1n82B1 VAL 1078 HG23 -0.04 0.02 -0.21 -0.04 0.95 0.69 1n82B1 ARG 1079 H -0.08 0.53 0.20 -0.55 8.46 8.57 1n82B1 ARG 1079 HA -0.27 0.16 0.86 -0.75 4.34 4.33 1n82B1 ARG 1079 HB2 -0.13 -0.06 -0.03 -0.04 1.90 1.65 1n82B1 ARG 1079 HB3 -0.23 -0.00 -0.17 -0.04 1.80 1.35 1n82B1 ARG 1079 HG2 -0.11 0.05 -0.20 -0.04 1.67 1.37 1n82B1 ARG 1079 HG3 -0.03 -0.01 -0.23 -0.04 1.67 1.36 1n82B1 ARG 1079 HD2 -0.14 0.02 -0.25 -0.04 3.22 2.81 1n82B1 ARG 1079 HD3 -0.12 -0.01 -0.21 -0.04 3.22 2.82 1n82B1 GLY 1080 H -0.76 0.79 0.29 -0.55 8.43 8.21 1n82B1 GLY 1080 HA2 -0.90 0.04 0.59 -0.51 4.01 3.23 1n82B1 GLY 1080 HA3 -2.70 0.08 0.32 -0.51 4.01 1.20 1n82B1 HIS 1081 H -0.09 0.22 0.07 -0.55 8.41 8.07 1n82B1 HIS 1081 HA 0.05 0.06 0.78 -0.75 4.63 4.76 1n82B1 HIS 1081 HB2 -0.06 0.01 -0.34 -0.04 3.26 2.84 1n82B1 HIS 1081 HB3 0.03 0.06 0.02 -0.04 3.20 3.27 1n82B1 HIS 1081 HD2 0.15 0.10 -0.20 -0.04 6.97 6.97 1n82B1 HIS 1081 HE1 -0.59 -0.08 -0.14 -0.04 7.75 6.89 1n82B1 THR 1082 H 0.10 0.35 -0.01 -0.55 8.28 8.17 1n82B1 THR 1082 HA 0.15 0.19 0.28 -0.75 4.39 4.26 1n82B1 THR 1082 HB -0.91 -0.07 -0.00 -0.04 4.32 3.30 1n82B1 THR 1082 HG23 -0.54 -0.01 -0.21 -0.04 1.22 0.42 1n82B1 LEU 1083 H 0.05 0.48 0.18 -0.55 8.37 8.53 1n82B1 LEU 1083 HA 0.12 0.13 0.51 -0.75 4.35 4.36 1n82B1 LEU 1083 HB2 -0.14 0.13 0.25 -0.04 1.64 1.84 1n82B1 LEU 1083 HB3 -0.08 -0.03 0.02 -0.04 1.64 1.51 1n82B1 LEU 1083 HG -0.25 -0.04 -0.11 -0.04 1.64 1.20 1n82B1 LEU 1083 HD13 -0.51 -0.00 -0.05 -0.04 0.93 0.33 1n82B1 LEU 1083 HD23 -0.68 0.01 -0.12 -0.04 0.89 0.06 1n82B1 VAL 1084 H -0.09 0.51 0.16 -0.55 8.24 8.26 1n82B1 VAL 1084 HA -0.26 0.12 0.88 -0.75 4.13 4.12 1n82B1 VAL 1084 HB -0.30 0.09 0.23 -0.04 2.12 2.10 1n82B1 VAL 1084 HG13 -1.19 -0.03 -0.14 -0.04 0.97 -0.42 1n82B1 VAL 1084 HG23 -0.44 0.00 -0.12 -0.04 0.95 0.35 1n82B1 TRP 1085 H 0.29 0.37 0.12 -0.55 7.97 8.21 1n82B1 TRP 1085 HA 0.02 0.18 0.83 -0.75 4.62 4.89 1n82B1 TRP 1085 HB2 -0.06 -0.02 -0.30 -0.04 3.23 2.80 1n82B1 TRP 1085 HB3 0.00 0.24 -0.07 -0.04 3.23 3.35 1n82B1 TRP 1085 HD1 -0.15 0.23 0.12 -0.04 7.22 7.38 1n82B1 TRP 1085 HE1 -0.21 0.04 -0.07 -0.04 10.20 9.92 1n82B1 TRP 1085 HE3 -0.05 0.09 -0.15 -0.04 7.59 7.43 1n82B1 TRP 1085 HZ2 -0.15 0.00 -0.07 -0.04 7.44 7.19 1n82B1 TRP 1085 HZ3 -0.00 0.03 -0.12 -0.04 7.13 7.00 1n82B1 TRP 1085 HH2 -0.08 0.02 -0.08 -0.04 7.19 7.01 1n82B1 HIS 1086 H 0.21 0.25 0.13 -0.55 8.41 8.46 1n82B1 HIS 1086 HA 0.16 0.04 0.59 -0.75 4.63 4.66 1n82B1 HIS 1086 HB2 -0.09 -0.02 0.15 -0.04 3.26 3.26 1n82B1 HIS 1086 HB3 0.09 -0.02 0.14 -0.04 3.20 3.36 1n82B1 HIS 1086 HD2 -0.19 -0.02 -0.13 -0.04 6.97 6.58 1n82B1 HIS 1086 HE1 0.40 0.09 0.09 -0.04 7.75 8.29 1n82B1 ASN 1087 H -2.06 0.03 -0.20 -0.55 8.53 5.75 1n82B1 ASN 1087 HA -0.53 0.19 0.81 -0.75 4.76 4.47 1n82B1 ASN 1087 HB2 -3.48 -0.01 -0.02 -0.04 2.88 -0.67 1n82B1 ASN 1087 HB3 -1.14 0.01 -0.01 -0.04 2.79 1.61 1n82B1 ASN 1087 HD21 -0.12 0.03 -0.03 -0.04 7.03 6.87 1n82B1 ASN 1087 HD22 -0.51 0.00 -0.03 -0.04 7.74 7.16 1n82B1 GLN 1088 H -0.33 0.15 0.12 -0.55 8.47 7.87 1n82B1 GLN 1088 HA -0.11 0.04 0.26 -0.75 4.36 3.80 1n82B1 GLN 1088 HB2 0.12 0.10 -0.21 -0.04 2.15 2.12 1n82B1 GLN 1088 HB3 0.10 -0.07 0.16 -0.04 2.02 2.17 1n82B1 GLN 1088 HG2 -0.03 0.03 0.03 -0.04 2.40 2.39 1n82B1 GLN 1088 HG3 -0.20 -0.06 -0.06 -0.04 2.39 2.04 1n82B1 GLN 1088 HE21 0.26 0.01 0.00 -0.04 6.97 7.20 1n82B1 GLN 1088 HE22 0.17 -0.01 -0.01 -0.04 7.69 7.80 1n82B1 THR 1089 H -0.14 0.14 -0.37 -0.55 8.28 7.36 1n82B1 THR 1089 HA -0.15 0.13 0.84 -0.75 4.39 4.45 1n82B1 THR 1089 HB -0.08 -0.03 -0.00 -0.04 4.32 4.17 1n82B1 THR 1089 HG23 -0.92 0.02 -0.06 -0.04 1.22 0.21 1n82B1 PRO 1090 HA -0.12 0.06 0.39 -0.51 4.44 4.26 1n82B1 PRO 1090 HB2 -0.36 -0.12 -0.00 -0.04 2.28 1.76 1n82B1 PRO 1090 HB3 0.08 0.11 0.16 -0.04 2.02 2.33 1n82B1 PRO 1090 HG2 0.25 0.30 0.02 -0.04 2.03 2.55 1n82B1 PRO 1090 HG3 0.07 0.03 0.06 -0.04 2.03 2.14 1n82B1 PRO 1090 HD2 -0.61 0.13 0.08 -0.04 3.68 3.24 1n82B1 PRO 1090 HD3 0.01 0.10 0.00 -0.04 3.65 3.71 1n82B1 ASP 1091 H -0.06 0.17 0.19 -0.55 8.40 8.15 1n82B1 ASP 1091 HA -0.02 0.10 0.38 -0.75 4.63 4.34 1n82B1 ASP 1091 HB2 0.01 0.00 0.11 -0.04 2.71 2.80 1n82B1 ASP 1091 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 1n82B1 TRP 1092 H 0.02 0.11 -0.28 -0.55 7.97 7.28 1n82B1 TRP 1092 HA -0.08 0.08 0.23 -0.75 4.62 4.10 1n82B1 TRP 1092 HB2 -0.08 0.03 0.05 -0.04 3.23 3.20 1n82B1 TRP 1092 HB3 -0.07 0.00 0.09 -0.04 3.23 3.21 1n82B1 TRP 1092 HD1 -0.06 0.13 0.02 -0.04 7.22 7.27 1n82B1 TRP 1092 HE1 0.04 0.45 -0.35 -0.04 10.20 10.29 1n82B1 TRP 1092 HE3 -0.10 0.05 -0.36 -0.04 7.59 7.14 1n82B1 TRP 1092 HZ2 0.17 0.13 -0.12 -0.04 7.44 7.57 1n82B1 TRP 1092 HZ3 -0.02 0.02 -0.04 -0.04 7.13 7.05 1n82B1 TRP 1092 HH2 0.12 0.02 -0.02 -0.04 7.19 7.27 1n82B1 VAL 1093 H -1.16 0.28 -0.52 -0.55 8.24 6.29 1n82B1 VAL 1093 HA -1.39 0.03 0.24 -0.75 4.13 2.25 1n82B1 VAL 1093 HB -1.96 0.11 -0.00 -0.04 2.12 0.23 1n82B1 VAL 1093 HG13 -1.68 -0.02 -0.11 -0.04 0.97 -0.88 1n82B1 VAL 1093 HG23 -2.34 -0.03 -0.02 -0.04 0.95 -1.47 1n82B1 PHE 1094 H -0.38 0.36 -0.28 -0.55 8.34 7.48 1n82B1 PHE 1094 HA -0.22 0.15 0.68 -0.75 4.62 4.48 1n82B1 PHE 1094 HB2 -0.06 0.08 0.01 -0.04 3.15 3.14 1n82B1 PHE 1094 HB3 -0.11 -0.06 0.11 -0.04 3.06 2.96 1n82B1 PHE 1094 HD2 -0.48 0.08 -0.09 -0.04 7.28 6.75 1n82B1 PHE 1094 HE2 -1.32 0.03 -0.15 -0.04 7.38 5.90 1n82B1 PHE 1094 HZ -1.78 0.03 -0.05 -0.04 7.32 5.48 1n82B1 GLN 1095 H 0.01 0.49 -0.24 -0.55 8.47 8.19 1n82B1 GLN 1095 HA 0.08 0.24 0.87 -0.75 4.36 4.79 1n82B1 GLN 1095 HB2 0.05 -0.01 0.01 -0.04 2.15 2.16 1n82B1 GLN 1095 HB3 -0.01 -0.01 -0.05 -0.04 2.02 1.91 1n82B1 GLN 1095 HG2 -0.07 0.07 -0.21 -0.04 2.40 2.14 1n82B1 GLN 1095 HG3 0.06 0.01 -0.17 -0.04 2.39 2.25 1n82B1 GLN 1095 HE21 -0.04 -0.06 -0.03 -0.04 6.97 6.80 1n82B1 GLN 1095 HE22 -0.07 0.01 -0.04 -0.04 7.69 7.54 1n82B1 ASP 1096 H 0.00 0.61 0.12 -0.55 8.40 8.60 1n82B1 ASP 1096 HA 0.03 0.22 0.76 -0.75 4.63 4.88 1n82B1 ASP 1096 HB2 -0.01 -0.11 0.19 -0.04 2.71 2.73 1n82B1 ASP 1096 HB3 0.03 0.07 -0.01 -0.04 2.70 2.76 1n82B1 GLY 1097 H -0.04 0.16 0.14 -0.55 8.43 8.15 1n82B1 GLY 1097 HA2 -0.04 0.16 0.46 -0.51 4.01 4.07 1n82B1 GLY 1097 HA3 -0.05 0.05 0.35 -0.51 4.01 3.85 1n82B1 GLN 1098 H -0.21 0.00 -0.27 -0.55 8.47 7.45 1n82B1 GLN 1098 HA -0.16 0.28 0.79 -0.75 4.36 4.51 1n82B1 GLY 1099 H -0.14 0.37 -0.55 -0.55 8.43 7.56 1n82B1 GLY 1099 HA2 -0.09 0.07 0.25 -0.51 4.01 3.73 1n82B1 GLY 1099 HA3 -0.10 0.12 0.46 -0.51 4.01 3.98 1n82B1 HIS 1100 H -0.41 -0.05 -0.47 -0.55 8.41 6.94 1n82B1 HIS 1100 HA -0.22 0.15 0.65 -0.75 4.63 4.46 1n82B1 HIS 1100 HB2 -0.02 -0.04 -0.09 -0.04 3.26 3.07 1n82B1 HIS 1100 HB3 -0.04 0.05 0.08 -0.04 3.20 3.24 1n82B1 HIS 1100 HD2 -0.08 0.06 -0.17 -0.04 6.97 6.73 1n82B1 HIS 1100 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 1n82B1 PHE 1101 H -0.07 0.08 0.15 -0.55 8.34 7.94 1n82B1 PHE 1101 HA 0.03 0.33 0.70 -0.75 4.62 4.92 1n82B1 PHE 1101 HB2 0.00 -0.09 0.14 -0.04 3.15 3.17 1n82B1 PHE 1101 HB3 -0.00 0.14 0.06 -0.04 3.06 3.21 1n82B1 PHE 1101 HD2 -0.02 0.13 0.05 -0.04 7.28 7.40 1n82B1 PHE 1101 HE2 -0.10 -0.03 -0.01 -0.04 7.38 7.21 1n82B1 PHE 1101 HZ -0.12 -0.03 -0.00 -0.04 7.32 7.13 1n82B1 VAL 1102 H 0.20 0.55 0.17 -0.55 8.24 8.60 1n82B1 VAL 1102 HA 0.10 0.01 0.43 -0.75 4.13 3.91 1n82B1 VAL 1102 HB 0.07 -0.17 0.05 -0.04 2.12 2.03 1n82B1 VAL 1102 HG13 0.08 -0.00 -0.38 -0.04 0.97 0.62 1n82B1 VAL 1102 HG23 0.06 0.07 -0.14 -0.04 0.95 0.90 1n82B1 SER 1103 H 0.07 0.03 0.14 -0.55 8.46 8.15 1n82B1 SER 1103 HA 0.06 0.23 0.62 -0.75 4.49 4.65 1n82B1 SER 1103 HB2 0.05 -0.02 0.16 -0.04 3.95 4.10 1n82B1 SER 1103 HB3 0.06 0.11 0.15 -0.04 3.93 4.20 1n82B1 ARG 1104 H 0.05 0.22 0.19 -0.55 8.46 8.36 1n82B1 ARG 1104 HA 0.08 0.10 0.34 -0.75 4.34 4.11 1n82B1 ARG 1104 HB2 0.06 0.38 0.31 -0.04 1.90 2.60 1n82B1 ARG 1104 HB3 0.06 -0.10 0.24 -0.04 1.80 1.95 1n82B1 ARG 1104 HG2 0.09 -0.07 -0.35 -0.04 1.67 1.29 1n82B1 ARG 1104 HG3 0.10 -0.01 0.05 -0.04 1.67 1.77 1n82B1 ARG 1104 HD2 0.06 0.17 0.11 -0.04 3.22 3.52 1n82B1 ARG 1104 HD3 0.06 -0.07 0.05 -0.04 3.22 3.21 1n82B1 ASP 1105 H 0.07 0.11 -0.06 -0.55 8.40 7.96 1n82B1 ASP 1105 HA 0.09 0.11 0.33 -0.75 4.63 4.41 1n82B1 ASP 1105 HB2 0.06 -0.05 0.08 -0.04 2.71 2.76 1n82B1 ASP 1105 HB3 0.06 0.06 -0.02 -0.04 2.70 2.77 1n82B1 VAL 1106 H 0.07 0.03 -0.26 -0.55 8.24 7.53 1n82B1 VAL 1106 HA 0.08 0.08 0.53 -0.75 4.13 4.06 1n82B1 VAL 1106 HB 0.07 -0.04 0.09 -0.04 2.12 2.21 1n82B1 VAL 1106 HG13 0.08 0.03 -0.10 -0.04 0.97 0.93 1n82B1 VAL 1106 HG23 0.06 -0.01 0.03 -0.04 0.95 0.99 1n82B1 LEU 1107 H 0.09 0.58 -0.19 -0.55 8.37 8.31 1n82B1 LEU 1107 HA 0.06 0.09 0.44 -0.75 4.35 4.19 1n82B1 LEU 1107 HB2 0.07 0.07 0.01 -0.04 1.64 1.74 1n82B1 LEU 1107 HB3 0.14 0.06 0.04 -0.04 1.64 1.84 1n82B1 LEU 1107 HG 0.34 -0.06 -0.13 -0.04 1.64 1.75 1n82B1 LEU 1107 HD13 -0.34 0.00 -0.00 -0.04 0.93 0.55 1n82B1 LEU 1107 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.90 1n82B1 LEU 1108 H 0.15 0.62 -0.10 -0.55 8.37 8.50 1n82B1 LEU 1108 HA 0.30 -0.01 0.48 -0.75 4.35 4.37 1n82B1 LEU 1108 HB2 0.17 0.07 0.13 -0.04 1.64 1.97 1n82B1 LEU 1108 HB3 0.29 -0.01 -0.01 -0.04 1.64 1.86 1n82B1 LEU 1108 HG 0.19 0.07 0.01 -0.04 1.64 1.87 1n82B1 LEU 1108 HD13 0.14 -0.01 -0.08 -0.04 0.93 0.94 1n82B1 LEU 1108 HD23 0.24 -0.01 -0.04 -0.04 0.89 1.04 1n82B1 GLU 1109 H 0.10 0.55 -0.15 -0.55 8.60 8.55 1n82B1 GLU 1109 HA 0.00 0.03 0.45 -0.75 4.29 4.01 1n82B1 GLU 1109 HB2 0.08 0.12 0.14 -0.04 2.09 2.39 1n82B1 GLU 1109 HB3 0.05 -0.05 0.01 -0.04 1.99 1.97 1n82B1 GLU 1109 HG2 0.04 -0.03 0.04 -0.04 2.34 2.34 1n82B1 GLU 1109 HG3 0.07 0.25 0.12 -0.04 2.34 2.73 1n82B1 ARG 1110 H 0.13 0.52 -0.19 -0.55 8.46 8.37 1n82B1 ARG 1110 HA 0.22 -0.01 0.45 -0.75 4.34 4.25 1n82B1 ARG 1110 HB2 0.10 0.12 0.20 -0.04 1.90 2.28 1n82B1 ARG 1110 HB3 0.19 -0.06 0.05 -0.04 1.80 1.94 1n82B1 ARG 1110 HG2 0.31 -0.08 0.02 -0.04 1.67 1.88 1n82B1 ARG 1110 HG3 0.15 0.07 0.06 -0.04 1.67 1.92 1n82B1 ARG 1110 HD2 0.04 0.02 -0.03 -0.04 3.22 3.21 1n82B1 ARG 1110 HD3 0.13 -0.00 0.06 -0.04 3.22 3.36 1n82B1 MET 1111 H 0.24 0.63 -0.08 -0.55 8.47 8.71 1n82B1 MET 1111 HA 0.36 -0.00 0.41 -0.75 4.52 4.54 1n82B1 MET 1111 HB2 0.46 0.01 0.10 -0.04 2.15 2.68 1n82B1 MET 1111 HB3 0.34 0.07 0.17 -0.04 2.03 2.58 1n82B1 MET 1111 HG2 0.23 0.00 -0.21 -0.04 2.63 2.61 1n82B1 MET 1111 HG3 -0.02 -0.04 0.01 -0.04 2.56 2.47 1n82B1 MET 1111 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.00 1n82B1 LYS 1112 H -0.05 0.73 -0.07 -0.55 8.42 8.48 1n82B1 LYS 1112 HA -0.31 -0.00 0.40 -0.75 4.32 3.65 1n82B1 LYS 1112 HB2 -1.20 0.01 0.09 -0.04 1.87 0.73 1n82B1 LYS 1112 HB3 -0.28 0.09 0.11 -0.04 1.79 1.67 1n82B1 LYS 1112 HG2 -0.22 -0.01 -0.23 -0.04 1.46 0.96 1n82B1 LYS 1112 HG3 -0.53 -0.01 0.03 -0.04 1.46 0.90 1n82B1 LYS 1112 HD2 -0.49 -0.02 -0.03 -0.04 1.69 1.11 1n82B1 LYS 1112 HD3 -0.19 -0.02 -0.04 -0.04 1.68 1.39 1n82B1 LYS 1112 HE2 -0.10 0.01 -0.05 -0.04 2.99 2.81 1n82B1 LYS 1112 HE3 -0.08 0.02 -0.03 -0.04 2.99 2.87 1n82B1 CYS 1113 H 0.05 0.58 -0.18 -0.55 8.50 8.40 1n82B1 CYS 1113 HA 0.02 0.02 0.46 -0.75 4.58 4.33 1n82B1 CYS 1113 HB2 0.09 0.05 0.13 -0.04 2.97 3.20 1n82B1 CYS 1113 HB3 0.20 0.06 0.17 -0.04 2.97 3.36 1n82B1 HIS 1114 H 0.29 0.63 -0.06 -0.55 8.41 8.72 1n82B1 HIS 1114 HA 0.22 -0.01 0.45 -0.75 4.63 4.53 1n82B1 HIS 1114 HB2 0.17 0.01 0.14 -0.04 3.26 3.54 1n82B1 HIS 1114 HB3 0.16 0.09 0.18 -0.04 3.20 3.58 1n82B1 HIS 1114 HD2 -0.08 0.02 -0.11 -0.04 6.97 6.76 1n82B1 HIS 1114 HE1 -0.55 -0.04 -0.04 -0.04 7.75 7.07 1n82B1 ILE 1115 H 0.12 0.64 -0.07 -0.55 8.25 8.38 1n82B1 ILE 1115 HA -0.19 -0.04 0.35 -0.75 4.18 3.54 1n82B1 ILE 1115 HB 0.03 0.10 0.09 -0.04 1.89 2.07 1n82B1 ILE 1115 HG12 -0.07 -0.08 0.01 -0.04 1.49 1.30 1n82B1 ILE 1115 HG13 0.11 0.12 0.08 -0.04 1.21 1.48 1n82B1 ILE 1115 HG23 -0.11 -0.00 -0.28 -0.04 0.93 0.50 1n82B1 ILE 1115 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.82 1n82B1 SER 1116 H -0.05 0.67 -0.15 -0.55 8.46 8.38 1n82B1 SER 1116 HA -0.09 0.03 0.38 -0.75 4.49 4.06 1n82B1 SER 1116 HB2 -0.06 0.00 0.14 -0.04 3.95 3.99 1n82B1 SER 1116 HB3 -0.07 0.00 0.02 -0.04 3.93 3.84 1n82B1 THR 1117 H -0.09 0.59 -0.15 -0.55 8.28 8.07 1n82B1 THR 1117 HA -0.19 0.02 0.39 -0.75 4.39 3.86 1n82B1 THR 1117 HB -0.27 0.05 0.15 -0.04 4.32 4.21 1n82B1 THR 1117 HG23 -0.78 -0.03 -0.04 -0.04 1.22 0.33 1n82B1 VAL 1118 H -0.19 0.63 -0.10 -0.55 8.24 8.04 1n82B1 VAL 1118 HA 0.10 -0.01 0.37 -0.75 4.13 3.83 1n82B1 VAL 1118 HB -0.32 0.06 0.10 -0.04 2.12 1.91 1n82B1 VAL 1118 HG13 0.16 -0.02 -0.18 -0.04 0.97 0.89 1n82B1 VAL 1118 HG23 -0.27 0.01 -0.01 -0.04 0.95 0.64 1n82B1 VAL 1119 H -0.24 0.73 0.03 -0.55 8.24 8.21 1n82B1 VAL 1119 HA 0.10 -0.04 0.38 -0.75 4.13 3.82 1n82B1 VAL 1119 HB -0.17 0.13 0.07 -0.04 2.12 2.11 1n82B1 VAL 1119 HG13 0.01 0.03 -0.22 -0.04 0.97 0.75 1n82B1 VAL 1119 HG23 -0.87 -0.03 0.00 -0.04 0.95 0.00 1n82B1 ARG 1120 H -0.11 0.59 -0.18 -0.55 8.46 8.20 1n82B1 ARG 1120 HA -0.05 0.07 0.47 -0.75 4.34 4.08 1n82B1 ARG 1120 HB2 -0.13 0.15 0.17 -0.04 1.90 2.05 1n82B1 ARG 1120 HB3 -0.11 -0.10 0.04 -0.04 1.80 1.60 1n82B1 ARG 1120 HG2 -0.06 0.09 0.14 -0.04 1.67 1.80 1n82B1 ARG 1120 HG3 -0.07 0.00 0.16 -0.04 1.67 1.72 1n82B1 ARG 1120 HD2 -0.08 -0.05 0.00 -0.04 3.22 3.05 1n82B1 ARG 1120 HD3 -0.06 -0.05 0.05 -0.04 3.22 3.11 1n82B1 ARG 1121 H -0.26 0.38 -0.35 -0.55 8.46 7.68 1n82B1 ARG 1121 HA -0.36 0.00 0.36 -0.75 4.34 3.59 1n82B1 ARG 1121 HB2 -0.77 0.06 0.16 -0.04 1.90 1.32 1n82B1 ARG 1121 HB3 -1.05 0.10 0.14 -0.04 1.80 0.95 1n82B1 ARG 1121 HG2 -1.28 -0.01 -0.17 -0.04 1.67 0.16 1n82B1 ARG 1121 HG3 -0.65 -0.02 0.07 -0.04 1.67 1.03 1n82B1 ARG 1121 HD2 -1.73 -0.00 0.01 -0.04 3.22 1.45 1n82B1 ARG 1121 HD3 -2.07 -0.02 -0.01 -0.04 3.22 1.07 1n82B1 TYR 1122 H -0.02 0.35 -0.32 -0.55 8.29 7.74 1n82B1 TYR 1122 HA 0.01 0.15 0.62 -0.75 4.56 4.58 1n82B1 TYR 1122 HB2 0.26 0.08 0.02 -0.04 3.06 3.38 1n82B1 TYR 1122 HB3 0.09 -0.13 0.07 -0.04 2.98 2.98 1n82B1 TYR 1122 HD2 0.16 0.10 -0.07 -0.04 7.15 7.30 1n82B1 TYR 1122 HE2 0.15 -0.03 -0.08 -0.04 6.85 6.84 1n82B1 LYS 1123 H 0.04 0.35 -0.31 -0.55 8.42 7.95 1n82B1 LYS 1123 HA 0.13 -0.01 0.46 -0.75 4.32 4.15 1n82B1 LYS 1123 HB2 0.04 0.12 0.17 -0.04 1.87 2.15 1n82B1 LYS 1123 HB3 0.01 0.07 0.13 -0.04 1.79 1.96 1n82B1 LYS 1123 HG2 0.03 -0.04 -0.13 -0.04 1.46 1.28 1n82B1 LYS 1123 HG3 0.05 -0.07 0.08 -0.04 1.46 1.48 1n82B1 LYS 1123 HD2 -0.01 0.01 0.06 -0.04 1.69 1.71 1n82B1 LYS 1123 HD3 -0.00 -0.08 0.02 -0.04 1.68 1.58 1n82B1 LYS 1123 HE2 0.00 -0.16 0.21 -0.04 2.99 3.01 1n82B1 LYS 1123 HE3 -0.02 0.08 0.16 -0.04 2.99 3.18 1n82B1 GLY 1124 H 0.09 0.16 0.15 -0.55 8.43 8.28 1n82B1 GLY 1124 HA2 0.05 -0.03 0.33 -0.51 4.01 3.85 1n82B1 GLY 1124 HA3 0.04 0.14 0.61 -0.51 4.01 4.28 1n82B1 LYS 1125 H 0.11 0.56 -0.31 -0.55 8.42 8.22 1n82B1 LYS 1125 HA 0.04 0.20 0.97 -0.75 4.32 4.78 1n82B1 LYS 1125 HB2 0.14 0.07 0.02 -0.04 1.87 2.07 1n82B1 LYS 1125 HB3 0.06 -0.09 -0.01 -0.04 1.79 1.71 1n82B1 LYS 1125 HG2 0.04 0.03 -0.13 -0.04 1.46 1.35 1n82B1 LYS 1125 HG3 0.06 0.08 -0.35 -0.04 1.46 1.20 1n82B1 LYS 1125 HD2 0.14 -0.01 -0.06 -0.04 1.69 1.72 1n82B1 LYS 1125 HD3 0.06 -0.05 -0.07 -0.04 1.68 1.57 1n82B1 LYS 1125 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.90 1n82B1 LYS 1125 HE3 0.03 0.09 -0.05 -0.04 2.99 3.02 1n82B1 ILE 1126 H 0.13 0.46 0.19 -0.55 8.25 8.48 1n82B1 ILE 1126 HA 0.01 0.13 1.00 -0.75 4.18 4.57 1n82B1 ILE 1126 HB 0.11 0.04 0.07 -0.04 1.89 2.06 1n82B1 ILE 1126 HG12 -0.18 0.01 -0.13 -0.04 1.49 1.14 1n82B1 ILE 1126 HG13 -0.01 0.02 -0.14 -0.04 1.21 1.04 1n82B1 ILE 1126 HG23 -0.63 -0.02 -0.14 -0.04 0.93 0.10 1n82B1 ILE 1126 HD13 -0.37 -0.03 -0.10 -0.04 0.88 0.34 1n82B1 TYR 1127 H 0.29 0.29 0.25 -0.55 8.29 8.57 1n82B1 TYR 1127 HA 0.05 0.21 0.66 -0.75 4.56 4.73 1n82B1 TYR 1127 HB2 0.05 0.05 0.09 -0.04 3.06 3.20 1n82B1 TYR 1127 HB3 0.01 0.02 -0.00 -0.04 2.98 2.98 1n82B1 TYR 1127 HD2 0.02 0.06 0.03 -0.04 7.15 7.22 1n82B1 TYR 1127 HE2 0.06 -0.03 -0.17 -0.04 6.85 6.67 1n82B1 CYS 1128 H -0.30 0.23 0.16 -0.55 8.50 8.04 1n82B1 CYS 1128 HA 0.02 0.24 0.76 -0.75 4.58 4.84 1n82B1 CYS 1128 HB2 0.02 0.11 0.07 -0.04 2.97 3.12 1n82B1 CYS 1128 HB3 -0.51 0.06 -0.14 -0.04 2.97 2.33 1n82B1 TRP 1129 H 0.30 0.65 0.31 -0.55 7.97 8.68 1n82B1 TRP 1129 HA -0.01 0.18 0.94 -0.75 4.62 4.97 1n82B1 TRP 1129 HB2 0.06 0.05 -0.04 -0.04 3.23 3.26 1n82B1 TRP 1129 HB3 0.01 -0.05 -0.26 -0.04 3.23 2.88 1n82B1 TRP 1129 HD1 0.06 0.06 -0.29 -0.04 7.22 7.01 1n82B1 TRP 1129 HE1 0.09 0.09 -0.12 -0.04 10.20 10.21 1n82B1 TRP 1129 HE3 0.00 0.05 -0.30 -0.04 7.59 7.31 1n82B1 TRP 1129 HZ2 0.18 0.09 -0.17 -0.04 7.44 7.50 1n82B1 TRP 1129 HZ3 0.05 0.02 -0.46 -0.04 7.13 6.70 1n82B1 TRP 1129 HH2 0.11 0.03 -0.15 -0.04 7.19 7.15 1n82B1 ASP 1130 H 0.13 0.79 0.20 -0.55 8.40 8.98 1n82B1 ASP 1130 HA 0.12 0.09 0.69 -0.75 4.63 4.78 1n82B1 ASP 1130 HB2 0.07 -0.04 0.21 -0.04 2.71 2.91 1n82B1 ASP 1130 HB3 -0.06 -0.04 -0.07 -0.04 2.70 2.50 1n82B1 VAL 1131 H 0.04 0.54 0.24 -0.55 8.24 8.50 1n82B1 VAL 1131 HA -0.12 0.01 0.38 -0.75 4.13 3.65 1n82B1 VAL 1131 HB -0.98 0.05 0.11 -0.04 2.12 1.26 1n82B1 VAL 1131 HG13 -0.63 -0.00 -0.27 -0.04 0.97 0.03 1n82B1 VAL 1131 HG23 -0.06 0.05 0.01 -0.04 0.95 0.90 1n82B1 ILE 1132 H -0.16 0.36 0.23 -0.55 8.25 8.13 1n82B1 ILE 1132 HA -0.11 0.37 1.02 -0.75 4.18 4.70 1n82B1 ILE 1132 HB 0.22 -0.01 0.16 -0.04 1.89 2.21 1n82B1 ILE 1132 HG12 -0.46 -0.03 -0.28 -0.04 1.49 0.68 1n82B1 ILE 1132 HG13 -0.05 -0.02 -0.02 -0.04 1.21 1.07 1n82B1 ILE 1132 HG23 0.19 -0.03 -0.18 -0.04 0.93 0.88 1n82B1 ILE 1132 HD13 -0.17 0.03 -0.02 -0.04 0.88 0.67 1n82B1 ASN 1133 H -0.03 0.64 0.26 -0.55 8.53 8.85 1n82B1 ASN 1133 HA -0.36 0.20 0.99 -0.75 4.76 4.84 1n82B1 ASN 1133 HB2 -0.48 0.01 -0.16 -0.04 2.88 2.21 1n82B1 ASN 1133 HB3 -0.89 -0.07 0.04 -0.04 2.79 1.82 1n82B1 ASN 1133 HD21 -1.10 0.00 -0.12 -0.04 7.03 5.77 1n82B1 ASN 1133 HD22 -3.30 -0.03 -0.12 -0.04 7.74 4.25 1n82B1 GLU 1134 H -0.31 0.71 0.36 -0.55 8.60 8.82 1n82B1 GLU 1134 HA 0.08 -0.01 0.44 -0.75 4.29 4.04 1n82B1 GLU 1134 HB2 0.60 0.07 -0.27 -0.04 2.09 2.45 1n82B1 GLU 1134 HB3 0.56 0.04 0.16 -0.04 1.99 2.70 1n82B1 GLU 1134 HG2 0.22 -0.12 0.10 -0.04 2.34 2.50 1n82B1 GLU 1134 HG3 -0.12 -0.01 -0.09 -0.04 2.34 2.08 1n82B1 ALA 1135 H 0.37 0.07 -0.12 -0.55 8.40 8.17 1n82B1 ALA 1135 HA 0.34 0.15 0.56 -0.75 4.34 4.64 1n82B1 ALA 1135 HB3 0.34 -0.00 -0.01 -0.04 1.41 1.69 1n82B1 VAL 1136 H 0.26 -0.02 -0.13 -0.55 8.24 7.80 1n82B1 VAL 1136 HA 0.08 0.16 0.67 -0.75 4.13 4.28 1n82B1 VAL 1136 HB 0.11 -0.11 0.05 -0.04 2.12 2.13 1n82B1 VAL 1136 HG13 0.04 0.10 -0.08 -0.04 0.97 1.00 1n82B1 VAL 1136 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.79 1n82B1 ALA 1137 H 0.05 0.54 0.12 -0.55 8.40 8.57 1n82B1 ALA 1137 HA 0.04 -0.03 0.37 -0.75 4.34 3.97 1n82B1 ALA 1137 HB3 0.04 0.04 -0.22 -0.04 1.41 1.22 1n82B1 ASP 1138 H 0.07 0.06 0.14 -0.55 8.40 8.12 1n82B1 ASP 1138 HA 0.09 0.06 0.51 -0.75 4.63 4.54 1n82B1 GLU 1139 H 0.06 0.08 -0.00 -0.55 8.60 8.19 1n82B1 GLU 1139 HA 0.06 0.19 0.71 -0.75 4.29 4.50 1n82B1 GLU 1139 HB2 0.05 -0.00 0.01 -0.04 2.09 2.11 1n82B1 GLU 1139 HB3 0.05 -0.04 0.13 -0.04 1.99 2.09 1n82B1 GLU 1139 HG2 0.09 -0.17 -0.46 -0.04 2.34 1.75 1n82B1 GLU 1139 HG3 0.08 0.01 -0.07 -0.04 2.34 2.31 1n82B1 GLY 1140 H 0.03 0.05 0.09 -0.55 8.43 8.06 1n82B1 GLY 1140 HA2 0.02 0.00 0.35 -0.51 4.01 3.88 1n82B1 GLY 1140 HA3 0.02 0.05 0.43 -0.51 4.01 4.01 1n82B1 ASP 1141 H 0.02 0.06 0.15 -0.55 8.40 8.08 1n82B1 GLU 1142 H 0.02 -0.05 -0.05 -0.55 8.60 7.97 1n82B1 GLU 1142 HA 0.01 0.03 0.54 -0.75 4.29 4.12 1n82B1 LEU 1143 H 0.02 0.07 0.18 -0.55 8.37 8.09 1n82B1 LEU 1143 HA 0.02 0.16 0.37 -0.75 4.35 4.15 1n82B1 LEU 1143 HB2 0.01 0.05 0.12 -0.04 1.64 1.77 1n82B1 LEU 1143 HB3 0.01 -0.07 0.13 -0.04 1.64 1.67 1n82B1 LEU 1143 HG -0.00 -0.04 -0.08 -0.04 1.64 1.48 1n82B1 LEU 1143 HD13 -0.01 0.06 0.06 -0.04 0.93 1.00 1n82B1 LEU 1143 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.72 1n82B1 LEU 1144 H 0.03 0.04 0.01 -0.55 8.37 7.91 1n82B1 LEU 1144 HA 0.07 0.17 0.86 -0.75 4.35 4.69 1n82B1 LEU 1144 HB2 0.08 -0.07 0.01 -0.04 1.64 1.61 1n82B1 LEU 1144 HB3 0.14 0.16 0.02 -0.04 1.64 1.91 1n82B1 LEU 1144 HG 0.04 -0.10 -0.07 -0.04 1.64 1.47 1n82B1 LEU 1144 HD13 0.12 -0.01 -0.00 -0.04 0.93 1.01 1n82B1 LEU 1144 HD23 0.05 0.02 -0.17 -0.04 0.89 0.75 1n82B1 ARG 1145 H 0.07 0.57 0.15 -0.55 8.46 8.70 1n82B1 ARG 1145 HA 0.01 0.07 0.61 -0.75 4.34 4.27 1n82B1 ARG 1145 HB2 -0.06 -0.01 0.09 -0.04 1.90 1.87 1n82B1 ARG 1145 HB3 0.01 -0.03 -0.12 -0.04 1.80 1.62 1n82B1 ARG 1145 HG2 0.05 0.13 -0.01 -0.04 1.67 1.80 1n82B1 ARG 1145 HG3 -0.06 -0.00 -0.33 -0.04 1.67 1.23 1n82B1 ARG 1145 HD2 -0.68 -0.13 0.02 -0.04 3.22 2.38 1n82B1 ARG 1145 HD3 -0.39 -0.03 0.01 -0.04 3.22 2.76 1n82B1 PRO 1146 HA -0.05 0.04 0.60 -0.51 4.44 4.52 1n82B1 PRO 1146 HB2 -0.09 -0.00 -0.05 -0.04 2.28 2.10 1n82B1 PRO 1146 HB3 -0.06 0.03 0.09 -0.04 2.02 2.04 1n82B1 PRO 1146 HG2 -0.05 0.02 0.08 -0.04 2.03 2.03 1n82B1 PRO 1146 HG3 -0.03 0.05 0.08 -0.04 2.03 2.08 1n82B1 PRO 1146 HD2 -0.04 0.05 0.23 -0.04 3.68 3.88 1n82B1 PRO 1146 HD3 -0.01 0.17 0.20 -0.04 3.65 3.97 1n82B1 SER 1147 H -0.14 0.24 0.22 -0.55 8.46 8.24 1n82B1 SER 1147 HA -0.18 0.18 0.32 -0.75 4.49 4.05 1n82B1 SER 1147 HB2 -0.01 -0.04 0.18 -0.04 3.95 4.04 1n82B1 SER 1147 HB3 -0.03 0.28 -0.05 -0.04 3.93 4.09 1n82B1 LYS 1148 H -0.48 0.26 0.15 -0.55 8.42 7.80 1n82B1 LYS 1148 HA -0.59 0.11 0.47 -0.75 4.32 3.55 1n82B1 LYS 1148 HB2 -1.94 0.04 0.12 -0.04 1.87 0.04 1n82B1 LYS 1148 HB3 -1.49 0.08 0.05 -0.04 1.79 0.39 1n82B1 LYS 1148 HG2 -0.64 0.04 0.03 -0.04 1.46 0.84 1n82B1 LYS 1148 HG3 -0.54 -0.07 0.05 -0.04 1.46 0.87 1n82B1 LYS 1148 HD2 -0.72 0.04 0.03 -0.04 1.69 1.00 1n82B1 LYS 1148 HD3 -0.57 0.04 0.01 -0.04 1.68 1.12 1n82B1 LYS 1148 HE2 -0.02 0.03 0.00 -0.04 2.99 2.97 1n82B1 LYS 1148 HE3 -0.11 -0.02 -0.00 -0.04 2.99 2.82 1n82B1 TRP 1149 H -0.31 0.09 -0.16 -0.55 7.97 7.04 1n82B1 TRP 1149 HA -0.03 0.14 0.30 -0.75 4.62 4.28 1n82B1 TRP 1149 HB2 -0.56 -0.08 -0.02 -0.04 3.23 2.54 1n82B1 TRP 1149 HB3 -0.41 0.05 -0.10 -0.04 3.23 2.73 1n82B1 TRP 1149 HD1 -0.00 -0.08 -0.21 -0.04 7.22 6.89 1n82B1 TRP 1149 HE1 0.08 0.41 -0.05 -0.04 10.20 10.60 1n82B1 TRP 1149 HE3 0.09 -0.04 -0.04 -0.04 7.59 7.57 1n82B1 TRP 1149 HZ2 -0.33 0.07 0.06 -0.04 7.44 7.19 1n82B1 TRP 1149 HZ3 -0.02 0.05 -0.03 -0.04 7.13 7.09 1n82B1 TRP 1149 HH2 -0.22 0.05 -0.02 -0.04 7.19 6.96 1n82B1 ARG 1150 H -0.37 0.03 -0.33 -0.55 8.46 7.24 1n82B1 ARG 1150 HA -0.32 0.12 0.34 -0.75 4.34 3.73 1n82B1 ARG 1150 HB2 -0.50 0.01 0.00 -0.04 1.90 1.37 1n82B1 ARG 1150 HB3 -0.20 -0.04 0.09 -0.04 1.80 1.61 1n82B1 ARG 1150 HG2 -0.02 0.02 -0.27 -0.04 1.67 1.36 1n82B1 ARG 1150 HG3 0.14 -0.06 -0.15 -0.04 1.67 1.56 1n82B1 ARG 1150 HD2 0.21 0.01 -0.06 -0.04 3.22 3.34 1n82B1 ARG 1150 HD3 0.02 0.13 -0.06 -0.04 3.22 3.27 1n82B1 GLN 1151 H -0.23 0.56 -0.09 -0.55 8.47 8.17 1n82B1 GLN 1151 HA -0.11 0.00 0.37 -0.75 4.36 3.86 1n82B1 GLN 1151 HB2 -0.24 -0.04 0.09 -0.04 2.15 1.93 1n82B1 GLN 1151 HB3 -0.37 0.02 0.17 -0.04 2.02 1.80 1n82B1 GLN 1151 HG2 -0.23 0.06 -0.25 -0.04 2.40 1.94 1n82B1 GLN 1151 HG3 -0.17 -0.03 0.01 -0.04 2.39 2.15 1n82B1 GLN 1151 HE21 -0.94 -0.02 -0.01 -0.04 6.97 5.95 1n82B1 GLN 1151 HE22 -0.42 0.03 -0.07 -0.04 7.69 7.20 1n82B1 ILE 1152 H -0.18 0.48 -0.17 -0.55 8.25 7.83 1n82B1 ILE 1152 HA -0.08 0.09 0.54 -0.75 4.18 3.98 1n82B1 ILE 1152 HB -0.05 0.07 0.10 -0.04 1.89 1.97 1n82B1 ILE 1152 HG12 -0.12 0.10 0.00 -0.04 1.49 1.43 1n82B1 ILE 1152 HG13 -0.37 -0.13 -0.03 -0.04 1.21 0.63 1n82B1 ILE 1152 HG23 0.04 -0.03 -0.35 -0.04 0.93 0.55 1n82B1 ILE 1152 HD13 -0.22 -0.01 0.05 -0.04 0.88 0.65 1n82B1 ILE 1153 H 0.03 0.44 -0.03 -0.55 8.25 8.14 1n82B1 ILE 1153 HA 0.09 0.02 0.69 -0.75 4.18 4.23 1n82B1 ILE 1153 HB 0.19 0.18 0.18 -0.04 1.89 2.40 1n82B1 ILE 1153 HG12 0.19 0.00 0.01 -0.04 1.49 1.64 1n82B1 ILE 1153 HG13 0.18 -0.03 -0.02 -0.04 1.21 1.31 1n82B1 ILE 1153 HG23 0.19 -0.04 -0.22 -0.04 0.93 0.82 1n82B1 ILE 1153 HD13 0.39 -0.01 -0.07 -0.04 0.88 1.14 1n82B1 GLY 1154 H 0.06 0.42 0.05 -0.55 8.43 8.41 1n82B1 GLY 1154 HA2 0.05 0.13 0.34 -0.51 4.01 4.02 1n82B1 GLY 1154 HA3 0.07 0.12 0.77 -0.51 4.01 4.46 1n82B1 ASP 1155 H 0.08 0.21 0.14 -0.55 8.40 8.29 1n82B1 ASP 1155 HA 0.28 0.08 0.29 -0.75 4.63 4.52 1n82B1 ASP 1155 HB2 0.05 0.05 0.11 -0.04 2.71 2.87 1n82B1 ASP 1155 HB3 0.05 0.02 0.13 -0.04 2.70 2.87 1n82B1 ASP 1156 H 0.09 0.13 -0.53 -0.55 8.40 7.54 1n82B1 ASP 1156 HA -0.04 0.15 0.59 -0.75 4.63 4.58 1n82B1 ASP 1156 HB2 -0.02 0.01 0.12 -0.04 2.71 2.78 1n82B1 ASP 1156 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 1n82B1 PHE 1157 H 0.35 0.42 -0.54 -0.55 8.34 8.02 1n82B1 PHE 1157 HA 0.02 0.06 0.28 -0.75 4.62 4.23 1n82B1 PHE 1157 HB2 0.11 -0.01 -0.04 -0.04 3.15 3.17 1n82B1 PHE 1157 HB3 0.10 0.21 0.01 -0.04 3.06 3.33 1n82B1 PHE 1157 HD2 -0.03 0.12 -0.13 -0.04 7.28 7.20 1n82B1 PHE 1157 HE2 0.00 0.03 -0.10 -0.04 7.38 7.28 1n82B1 PHE 1157 HZ 0.10 0.04 -0.07 -0.04 7.32 7.35 1n82B1 MET 1158 H -0.76 0.22 -0.29 -0.55 8.47 7.10 1n82B1 MET 1158 HA -0.39 0.07 0.42 -0.75 4.52 3.87 1n82B1 MET 1158 HB2 -0.32 0.05 0.02 -0.04 2.15 1.87 1n82B1 MET 1158 HB3 -0.08 0.03 -0.05 -0.04 2.03 1.89 1n82B1 MET 1158 HG2 -0.71 -0.01 -0.06 -0.04 2.63 1.81 1n82B1 MET 1158 HG3 -1.84 -0.04 -0.02 -0.04 2.56 0.62 1n82B1 MET 1158 HE3 -0.20 0.01 0.01 -0.04 2.10 1.88 1n82B1 GLU 1159 H -0.15 0.11 -0.16 -0.55 8.60 7.85 1n82B1 GLU 1159 HA -0.05 0.07 0.39 -0.75 4.29 3.95 1n82B1 GLU 1159 HB2 -0.08 0.00 0.11 -0.04 2.09 2.08 1n82B1 GLU 1159 HB3 -0.08 0.00 -0.03 -0.04 1.99 1.84 1n82B1 GLU 1159 HG2 -0.11 0.07 0.03 -0.04 2.34 2.29 1n82B1 GLU 1159 HG3 -0.11 -0.09 0.06 -0.04 2.34 2.16 1n82B1 GLN 1160 H -0.11 0.44 -0.29 -0.55 8.47 7.96 1n82B1 GLN 1160 HA -0.37 0.06 0.34 -0.75 4.36 3.64 1n82B1 GLN 1160 HB2 -0.10 0.08 0.06 -0.04 2.15 2.15 1n82B1 GLN 1160 HB3 -0.46 -0.02 -0.03 -0.04 2.02 1.47 1n82B1 GLN 1160 HG2 -0.06 0.12 -0.01 -0.04 2.40 2.41 1n82B1 GLN 1160 HG3 0.01 -0.05 -0.08 -0.04 2.39 2.24 1n82B1 GLN 1160 HE21 -0.04 0.03 -0.06 -0.04 6.97 6.86 1n82B1 GLN 1160 HE22 -0.05 -0.01 -0.08 -0.04 7.69 7.51 1n82B1 ALA 1161 H -0.17 0.45 -0.17 -0.55 8.40 7.97 1n82B1 ALA 1161 HA -0.09 0.01 0.39 -0.75 4.34 3.89 1n82B1 ALA 1161 HB3 -0.25 0.02 0.06 -0.04 1.41 1.19 1n82B1 PHE 1162 H -0.02 0.56 -0.17 -0.55 8.34 8.15 1n82B1 PHE 1162 HA -0.05 -0.01 0.47 -0.75 4.62 4.27 1n82B1 PHE 1162 HB2 -0.15 0.09 0.04 -0.04 3.15 3.09 1n82B1 PHE 1162 HB3 -0.14 0.11 -0.20 -0.04 3.06 2.78 1n82B1 PHE 1162 HD2 -0.13 0.20 -0.06 -0.04 7.28 7.24 1n82B1 PHE 1162 HE2 -0.06 -0.09 -0.24 -0.04 7.38 6.96 1n82B1 PHE 1162 HZ 0.03 -0.04 -0.32 -0.04 7.32 6.95 1n82B1 LEU 1163 H -0.05 0.53 -0.09 -0.55 8.37 8.21 1n82B1 LEU 1163 HA 0.09 0.08 0.54 -0.75 4.35 4.31 1n82B1 LEU 1163 HB2 -0.20 0.03 0.12 -0.04 1.64 1.55 1n82B1 LEU 1163 HB3 0.02 -0.04 0.02 -0.04 1.64 1.60 1n82B1 LEU 1163 HG -0.06 0.07 0.07 -0.04 1.64 1.67 1n82B1 LEU 1163 HD13 -0.07 -0.03 -0.08 -0.04 0.93 0.70 1n82B1 LEU 1163 HD23 -0.03 0.01 0.03 -0.04 0.89 0.86 1n82B1 TYR 1164 H -0.15 0.57 -0.20 -0.55 8.29 7.96 1n82B1 TYR 1164 HA 0.03 0.02 0.40 -0.75 4.56 4.26 1n82B1 TYR 1164 HB2 -0.03 0.07 0.09 -0.04 3.06 3.15 1n82B1 TYR 1164 HB3 -0.01 -0.04 -0.00 -0.04 2.98 2.89 1n82B1 TYR 1164 HD2 0.03 -0.02 -0.16 -0.04 7.15 6.97 1n82B1 TYR 1164 HE2 0.06 -0.05 -0.04 -0.04 6.85 6.78 1n82B1 ALA 1165 H 0.05 0.53 -0.12 -0.55 8.40 8.31 1n82B1 ALA 1165 HA -0.05 0.01 0.46 -0.75 4.34 4.01 1n82B1 ALA 1165 HB3 -0.07 0.00 0.07 -0.04 1.41 1.37 1n82B1 TYR 1166 H 0.22 0.58 -0.14 -0.55 8.29 8.40 1n82B1 TYR 1166 HA 0.11 0.12 0.29 -0.75 4.56 4.32 1n82B1 TYR 1166 HB2 0.09 0.06 0.14 -0.04 3.06 3.32 1n82B1 TYR 1166 HB3 0.06 0.03 0.17 -0.04 2.98 3.20 1n82B1 TYR 1166 HD2 0.12 0.02 -0.01 -0.04 7.15 7.24 1n82B1 TYR 1166 HE2 0.07 0.05 0.04 -0.04 6.85 6.96 1n82B1 GLU 1167 H 0.16 0.50 -0.22 -0.55 8.60 8.49 1n82B1 GLU 1167 HA -0.10 0.00 0.35 -0.75 4.29 3.79 1n82B1 GLU 1167 HB2 0.11 0.00 0.09 -0.04 2.09 2.25 1n82B1 GLU 1167 HB3 0.11 0.00 0.14 -0.04 1.99 2.20 1n82B1 GLU 1167 HG2 0.00 0.05 -0.35 -0.04 2.34 2.00 1n82B1 GLU 1167 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1n82B1 ALA 1168 H 0.01 0.36 -0.38 -0.55 8.40 7.84 1n82B1 ALA 1168 HA -0.04 -0.01 0.48 -0.75 4.34 4.02 1n82B1 ALA 1168 HB3 -0.06 -0.02 0.04 -0.04 1.41 1.33 1n82B1 ASP 1169 H -0.03 0.49 -0.28 -0.55 8.40 8.03 1n82B1 ASP 1169 HA -0.03 0.11 0.54 -0.75 4.63 4.50 1n82B1 ASP 1169 HB2 0.06 0.09 -0.17 -0.04 2.71 2.65 1n82B1 ASP 1169 HB3 0.11 -0.03 0.09 -0.04 2.70 2.82 1n82B1 PRO 1170 HA -0.45 0.11 0.52 -0.51 4.44 4.11 1n82B1 PRO 1170 HB2 -0.14 0.00 -0.02 -0.04 2.28 2.07 1n82B1 PRO 1170 HB3 -0.53 0.00 0.12 -0.04 2.02 1.57 1n82B1 PRO 1170 HG2 -0.20 -0.06 0.05 -0.04 2.03 1.79 1n82B1 PRO 1170 HG3 -0.49 0.14 0.06 -0.04 2.03 1.70 1n82B1 PRO 1170 HD2 -0.10 0.00 0.10 -0.04 3.68 3.64 1n82B1 PRO 1170 HD3 -0.14 0.00 -0.20 -0.04 3.65 3.27 1n82B1 ASP 1171 H 0.00 0.01 -0.52 -0.55 8.40 7.34 1n82B1 ASP 1171 HA 0.03 0.19 0.77 -0.75 4.63 4.86 1n82B1 ASP 1171 HB2 0.04 -0.03 -0.01 -0.04 2.71 2.67 1n82B1 ASP 1171 HB3 0.05 0.00 0.08 -0.04 2.70 2.78 1n82B1 ALA 1172 H 0.11 0.38 -0.14 -0.55 8.40 8.20 1n82B1 ALA 1172 HA 0.13 0.19 0.60 -0.75 4.34 4.51 1n82B1 ALA 1172 HB3 0.25 -0.01 -0.07 -0.04 1.41 1.53 1n82B1 LEU 1173 H 0.08 0.59 0.39 -0.55 8.37 8.88 1n82B1 LEU 1173 HA 0.01 0.16 0.82 -0.75 4.35 4.58 1n82B1 LEU 1173 HB2 0.10 -0.06 0.16 -0.04 1.64 1.81 1n82B1 LEU 1173 HB3 0.09 -0.06 -0.06 -0.04 1.64 1.57 1n82B1 LEU 1173 HG 0.07 0.11 0.02 -0.04 1.64 1.81 1n82B1 LEU 1173 HD13 0.17 -0.02 -0.05 -0.04 0.93 1.00 1n82B1 LEU 1173 HD23 -0.13 0.02 -0.02 -0.04 0.89 0.72 1n82B1 LEU 1174 H 0.69 0.22 0.14 -0.55 8.37 8.87 1n82B1 LEU 1174 HA 0.36 0.14 0.88 -0.75 4.35 4.97 1n82B1 LEU 1174 HB2 0.18 0.08 0.25 -0.04 1.64 2.12 1n82B1 LEU 1174 HB3 0.37 -0.08 0.11 -0.04 1.64 2.00 1n82B1 LEU 1174 HG 0.46 0.17 -0.16 -0.04 1.64 2.07 1n82B1 LEU 1174 HD13 0.28 0.06 0.02 -0.04 0.93 1.24 1n82B1 LEU 1174 HD23 0.27 -0.00 -0.29 -0.04 0.89 0.83 1n82B1 PHE 1175 H 0.42 0.70 0.46 -0.55 8.34 9.36 1n82B1 PHE 1175 HA 0.07 0.32 1.00 -0.75 4.62 5.26 1n82B1 PHE 1175 HB2 -0.02 0.01 -0.03 -0.04 3.15 3.07 1n82B1 PHE 1175 HB3 -0.07 -0.05 -0.30 -0.04 3.06 2.59 1n82B1 PHE 1175 HD2 -0.11 0.00 -0.57 -0.04 7.28 6.56 1n82B1 PHE 1175 HE2 -0.37 0.06 -0.30 -0.04 7.38 6.73 1n82B1 PHE 1175 HZ -1.07 0.07 -0.28 -0.04 7.32 5.99 1n82B1 TYR 1176 H 0.16 0.59 0.34 -0.55 8.29 8.83 1n82B1 TYR 1176 HA 0.16 0.14 0.87 -0.75 4.56 4.97 1n82B1 TYR 1176 HB2 0.04 0.02 0.13 -0.04 3.06 3.21 1n82B1 TYR 1176 HB3 -0.08 0.07 0.23 -0.04 2.98 3.16 1n82B1 TYR 1176 HD2 -0.02 0.01 -0.06 -0.04 7.15 7.04 1n82B1 TYR 1176 HE2 -0.02 -0.06 -0.11 -0.04 6.85 6.62 1n82B1 ASN 1177 H -0.57 0.55 0.32 -0.55 8.53 8.29 1n82B1 ASN 1177 HA -0.24 0.23 0.95 -0.75 4.76 4.94 1n82B1 ASN 1177 HB2 -0.15 0.01 -0.10 -0.04 2.88 2.59 1n82B1 ASN 1177 HB3 -0.29 -0.05 0.09 -0.04 2.79 2.50 1n82B1 ASN 1177 HD21 -0.41 0.01 -0.20 -0.04 7.03 6.38 1n82B1 ASN 1177 HD22 -0.26 -0.04 -0.16 -0.04 7.74 7.24 1n82B1 ASP 1178 H -0.22 0.67 0.39 -0.55 8.40 8.69 1n82B1 ASP 1178 HA -0.15 0.02 0.69 -0.75 4.63 4.44 1n82B1 ASP 1178 HB2 -0.18 0.00 -0.33 -0.04 2.71 2.16 1n82B1 ASP 1178 HB3 -0.03 0.07 -0.04 -0.04 2.70 2.65 1n82B1 TYR 1179 H -0.20 0.22 0.18 -0.55 8.29 7.93 1n82B1 TYR 1179 HA -0.07 -0.02 0.96 -0.75 4.56 4.68 1n82B1 TYR 1179 HB2 0.06 -0.04 0.15 -0.04 3.06 3.19 1n82B1 TYR 1179 HB3 -0.00 0.05 0.05 -0.04 2.98 3.03 1n82B1 TYR 1179 HD2 0.02 -0.05 -0.07 -0.04 7.15 7.02 1n82B1 TYR 1179 HE2 0.14 0.03 -0.02 -0.04 6.85 6.96 1n82B1 ASN 1180 H 0.18 0.15 0.18 -0.55 8.53 8.50 1n82B1 ASN 1180 HA -0.26 0.02 0.35 -0.75 4.76 4.11 1n82B1 ASN 1180 HB2 -0.02 0.21 0.03 -0.04 2.88 3.06 1n82B1 ASN 1180 HB3 0.13 -0.02 0.28 -0.04 2.79 3.14 1n82B1 ASN 1180 HD21 0.29 0.01 0.02 -0.04 7.03 7.31 1n82B1 ASN 1180 HD22 0.33 0.07 0.03 -0.04 7.74 8.13 1n82B1 GLU 1181 H 0.04 -0.02 -0.24 -0.55 8.60 7.83 1n82B1 GLU 1181 HA 0.11 0.19 0.09 -0.75 4.29 3.92 1n82B1 GLU 1181 HB2 0.17 0.13 0.02 -0.04 2.09 2.37 1n82B1 GLU 1181 HB3 0.03 0.02 -0.10 -0.04 1.99 1.90 1n82B1 GLU 1181 HG2 0.25 0.12 -0.32 -0.04 2.34 2.35 1n82B1 GLU 1181 HG3 0.11 0.02 0.00 -0.04 2.34 2.44 1n82B1 CYS 1182 H -0.12 -0.09 -0.42 -0.55 8.50 7.32 1n82B1 CYS 1182 HA -0.00 0.31 0.82 -0.75 4.58 4.96 1n82B1 CYS 1182 HB2 -0.17 0.00 -0.08 -0.04 2.97 2.68 1n82B1 CYS 1182 HB3 -0.10 0.00 -0.19 -0.04 2.97 2.64 1n82B1 PHE 1183 H -0.17 0.22 -0.19 -0.55 8.34 7.65 1n82B1 PHE 1183 HA -0.00 0.12 0.72 -0.75 4.62 4.70 1n82B1 PHE 1183 HB2 0.05 0.15 0.21 -0.04 3.15 3.52 1n82B1 PHE 1183 HB3 0.03 -0.03 0.09 -0.04 3.06 3.11 1n82B1 PHE 1183 HD2 0.03 0.09 0.02 -0.04 7.28 7.39 1n82B1 PHE 1183 HE2 0.03 -0.03 0.01 -0.04 7.38 7.36 1n82B1 PHE 1183 HZ 0.06 -0.00 -0.05 -0.04 7.32 7.29 1n82B1 PRO 1184 HA 0.01 0.12 0.24 -0.51 4.44 4.30 1n82B1 PRO 1184 HB2 0.02 -0.04 0.10 -0.04 2.28 2.33 1n82B1 PRO 1184 HB3 -0.01 0.09 0.05 -0.04 2.02 2.11 1n82B1 PRO 1184 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 1n82B1 PRO 1184 HG3 0.01 0.10 0.13 -0.04 2.03 2.23 1n82B1 PRO 1184 HD2 0.08 0.05 0.23 -0.04 3.68 3.99 1n82B1 PRO 1184 HD3 0.16 0.21 0.37 -0.04 3.65 4.35 1n82B1 GLU 1185 H 0.07 0.09 -0.14 -0.55 8.60 8.07 1n82B1 GLU 1185 HA 0.03 0.10 0.43 -0.75 4.29 4.09 1n82B1 GLU 1185 HB2 0.03 -0.01 0.07 -0.04 2.09 2.15 1n82B1 GLU 1185 HB3 0.06 -0.06 0.09 -0.04 1.99 2.04 1n82B1 GLU 1185 HG2 0.06 0.10 -0.30 -0.04 2.34 2.16 1n82B1 GLU 1185 HG3 0.04 0.00 -0.07 -0.04 2.34 2.27 1n82B1 LYS 1186 H 0.13 0.07 -0.14 -0.55 8.42 7.92 1n82B1 LYS 1186 HA 0.08 0.13 0.40 -0.75 4.32 4.17 1n82B1 LYS 1186 HB2 0.13 -0.03 0.13 -0.04 1.87 2.06 1n82B1 LYS 1186 HB3 0.12 0.17 0.08 -0.04 1.79 2.12 1n82B1 LYS 1186 HG2 0.05 -0.12 -0.05 -0.04 1.46 1.29 1n82B1 LYS 1186 HG3 0.04 0.19 0.01 -0.04 1.46 1.66 1n82B1 LYS 1186 HD2 0.00 -0.08 0.04 -0.04 1.69 1.61 1n82B1 LYS 1186 HD3 -0.07 0.07 -0.11 -0.04 1.68 1.53 1n82B1 LYS 1186 HE2 -0.10 -0.14 -0.08 -0.04 2.99 2.62 1n82B1 LYS 1186 HE3 -0.08 0.19 -0.25 -0.04 2.99 2.82 1n82B1 ARG 1187 H 0.10 0.74 -0.20 -0.55 8.46 8.54 1n82B1 ARG 1187 HA 0.22 0.04 0.36 -0.75 4.34 4.21 1n82B1 ARG 1187 HB2 0.02 0.01 -0.21 -0.04 1.90 1.68 1n82B1 ARG 1187 HB3 -0.01 0.02 -0.07 -0.04 1.80 1.70 1n82B1 ARG 1187 HG2 -0.17 -0.05 -0.23 -0.04 1.67 1.18 1n82B1 ARG 1187 HG3 -0.43 0.05 0.04 -0.04 1.67 1.28 1n82B1 ARG 1187 HD2 -0.32 0.01 -0.14 -0.04 3.22 2.74 1n82B1 ARG 1187 HD3 -0.15 -0.02 -0.12 -0.04 3.22 2.89 1n82B1 GLU 1188 H 0.04 0.53 -0.28 -0.55 8.60 8.34 1n82B1 GLU 1188 HA 0.06 0.04 0.35 -0.75 4.29 3.98 1n82B1 GLU 1188 HB2 0.02 0.11 0.16 -0.04 2.09 2.34 1n82B1 GLU 1188 HB3 0.02 -0.05 0.04 -0.04 1.99 1.97 1n82B1 GLU 1188 HG2 -0.05 0.11 0.04 -0.04 2.34 2.40 1n82B1 GLU 1188 HG3 -0.04 -0.05 -0.00 -0.04 2.34 2.21 1n82B1 LYS 1189 H 0.07 0.42 -0.21 -0.55 8.42 8.15 1n82B1 LYS 1189 HA 0.05 0.02 0.53 -0.75 4.32 4.16 1n82B1 LYS 1189 HB2 0.05 0.12 0.13 -0.04 1.87 2.13 1n82B1 LYS 1189 HB3 0.02 -0.07 0.05 -0.04 1.79 1.76 1n82B1 LYS 1189 HG2 0.03 -0.08 -0.00 -0.04 1.46 1.37 1n82B1 LYS 1189 HG3 0.05 0.20 0.07 -0.04 1.46 1.73 1n82B1 LYS 1189 HD2 0.04 0.03 -0.05 -0.04 1.69 1.68 1n82B1 LYS 1189 HD3 0.03 0.03 0.08 -0.04 1.68 1.79 1n82B1 LYS 1189 HE2 0.03 -0.04 -0.39 -0.04 2.99 2.55 1n82B1 LYS 1189 HE3 0.03 -0.10 -0.14 -0.04 2.99 2.74 1n82B1 ILE 1190 H 0.13 0.53 -0.18 -0.55 8.25 8.19 1n82B1 ILE 1190 HA -0.09 -0.04 0.36 -0.75 4.18 3.66 1n82B1 ILE 1190 HB 0.28 0.13 0.14 -0.04 1.89 2.39 1n82B1 ILE 1190 HG12 0.16 -0.13 -0.03 -0.04 1.49 1.45 1n82B1 ILE 1190 HG13 0.10 0.19 0.02 -0.04 1.21 1.48 1n82B1 ILE 1190 HG23 -0.09 -0.02 -0.10 -0.04 0.93 0.68 1n82B1 ILE 1190 HD13 0.11 -0.00 -0.13 -0.04 0.88 0.82 1n82B1 PHE 1191 H 0.34 0.65 -0.09 -0.55 8.34 8.69 1n82B1 PHE 1191 HA 0.11 0.03 0.38 -0.75 4.62 4.39 1n82B1 PHE 1191 HB2 0.10 0.02 0.06 -0.04 3.15 3.28 1n82B1 PHE 1191 HB3 0.03 0.09 0.15 -0.04 3.06 3.29 1n82B1 PHE 1191 HD2 0.04 0.01 -0.17 -0.04 7.28 7.12 1n82B1 PHE 1191 HE2 -0.01 0.09 -0.03 -0.04 7.38 7.39 1n82B1 PHE 1191 HZ -0.01 0.02 -0.05 -0.04 7.32 7.24 1n82B1 ALA 1192 H 0.15 0.57 -0.21 -0.55 8.40 8.36 1n82B1 ALA 1192 HA -0.06 0.01 0.35 -0.75 4.34 3.89 1n82B1 ALA 1192 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 1n82B1 LEU 1193 H -0.09 0.62 -0.23 -0.55 8.37 8.12 1n82B1 LEU 1193 HA -0.16 -0.03 0.40 -0.75 4.35 3.82 1n82B1 LEU 1193 HB2 -0.18 -0.01 0.09 -0.04 1.64 1.50 1n82B1 LEU 1193 HB3 -0.30 0.13 0.19 -0.04 1.64 1.61 1n82B1 LEU 1193 HG -0.42 0.03 -0.33 -0.04 1.64 0.88 1n82B1 LEU 1193 HD13 -0.19 -0.03 0.01 -0.04 0.93 0.68 1n82B1 LEU 1193 HD23 -0.54 -0.03 -0.08 -0.04 0.89 0.21 1n82B1 VAL 1194 H -0.26 0.66 -0.05 -0.55 8.24 8.05 1n82B1 VAL 1194 HA -0.32 -0.03 0.48 -0.75 4.13 3.51 1n82B1 VAL 1194 HB -0.24 0.11 0.12 -0.04 2.12 2.06 1n82B1 VAL 1194 HG13 -0.25 0.01 -0.11 -0.04 0.97 0.58 1n82B1 VAL 1194 HG23 -0.30 -0.02 0.03 -0.04 0.95 0.63 1n82B1 LYS 1195 H -0.36 0.60 -0.13 -0.55 8.42 7.98 1n82B1 LYS 1195 HA -0.30 0.08 0.43 -0.75 4.32 3.78 1n82B1 LYS 1195 HB2 -0.69 0.02 0.10 -0.04 1.87 1.26 1n82B1 LYS 1195 HB3 -0.38 0.05 0.15 -0.04 1.79 1.57 1n82B1 LYS 1195 HG2 -0.16 -0.03 -0.39 -0.04 1.46 0.84 1n82B1 LYS 1195 HG3 -0.20 0.02 0.02 -0.04 1.46 1.25 1n82B1 LYS 1195 HD2 -0.15 0.02 -0.03 -0.04 1.69 1.49 1n82B1 LYS 1195 HD3 -0.10 -0.03 -0.04 -0.04 1.68 1.47 1n82B1 LYS 1195 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1n82B1 LYS 1195 HE3 -0.05 -0.03 -0.05 -0.04 2.99 2.83 1n82B1 SER 1196 H -0.20 0.56 -0.15 -0.55 8.46 8.12 1n82B1 SER 1196 HA -0.12 0.00 0.43 -0.75 4.49 4.05 1n82B1 SER 1196 HB2 -0.11 -0.00 0.14 -0.04 3.95 3.94 1n82B1 SER 1196 HB3 -0.15 0.17 0.21 -0.04 3.93 4.12 1n82B1 LEU 1197 H -0.22 0.49 -0.11 -0.55 8.37 7.98 1n82B1 LEU 1197 HA -0.19 -0.02 0.49 -0.75 4.35 3.87 1n82B1 LEU 1197 HB2 -0.33 0.14 0.16 -0.04 1.64 1.56 1n82B1 LEU 1197 HB3 -0.36 -0.04 -0.02 -0.04 1.64 1.18 1n82B1 LEU 1197 HG -0.23 0.17 0.08 -0.04 1.64 1.61 1n82B1 LEU 1197 HD13 -0.34 -0.03 -0.09 -0.04 0.93 0.42 1n82B1 LEU 1197 HD23 -0.18 -0.03 -0.05 -0.04 0.89 0.58 1n82B1 ARG 1198 H -0.24 0.67 -0.07 -0.55 8.46 8.26 1n82B1 ARG 1198 HA -0.22 0.12 0.49 -0.75 4.34 3.97 1n82B1 ARG 1198 HB2 -0.19 0.07 0.24 -0.04 1.90 1.98 1n82B1 ARG 1198 HB3 -0.16 -0.00 0.06 -0.04 1.80 1.66 1n82B1 ARG 1198 HG2 -0.27 -0.07 0.12 -0.04 1.67 1.41 1n82B1 ARG 1198 HG3 -0.22 -0.09 -0.05 -0.04 1.67 1.27 1n82B1 ARG 1198 HD2 -0.23 0.06 0.11 -0.04 3.22 3.12 1n82B1 ARG 1198 HD3 -0.24 -0.07 -0.04 -0.04 3.22 2.84 1n82B1 ASP 1199 H -0.15 0.61 -0.05 -0.55 8.40 8.26 1n82B1 ASP 1199 HA -0.09 0.05 0.44 -0.75 4.63 4.28 1n82B1 ASP 1199 HB2 -0.10 0.04 0.11 -0.04 2.71 2.73 1n82B1 ASP 1199 HB3 -0.07 -0.08 0.08 -0.04 2.70 2.59 1n82B1 LYS 1200 H -0.13 0.32 -0.52 -0.55 8.42 7.54 1n82B1 LYS 1200 HA -0.08 0.03 0.59 -0.75 4.32 4.10 1n82B1 LYS 1200 HB2 -0.13 0.14 0.19 -0.04 1.87 2.04 1n82B1 LYS 1200 HB3 -0.09 -0.10 0.11 -0.04 1.79 1.66 1n82B1 LYS 1200 HG2 -0.07 -0.07 0.06 -0.04 1.46 1.34 1n82B1 LYS 1200 HG3 -0.09 0.07 0.04 -0.04 1.46 1.44 1n82B1 LYS 1200 HD2 -0.11 0.02 -0.05 -0.04 1.69 1.51 1n82B1 LYS 1200 HD3 -0.08 -0.08 0.01 -0.04 1.68 1.48 1n82B1 LYS 1200 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1n82B1 LYS 1200 HE3 -0.08 -0.00 -0.06 -0.04 2.99 2.81 1n82B1 GLY 1201 H -0.12 0.55 -0.47 -0.55 8.43 7.84 1n82B1 GLY 1201 HA2 -0.12 0.05 0.30 -0.51 4.01 3.74 1n82B1 GLY 1201 HA3 -0.10 0.01 0.57 -0.51 4.01 3.99 1n82B1 ILE 1202 H -0.18 0.44 -0.07 -0.55 8.25 7.89 1n82B1 ILE 1202 HA -0.18 0.10 0.49 -0.75 4.18 3.84 1n82B1 ILE 1202 HB -0.28 -0.00 -0.01 -0.04 1.89 1.55 1n82B1 ILE 1202 HG12 -0.15 0.10 -0.01 -0.04 1.49 1.38 1n82B1 ILE 1202 HG13 -0.16 -0.17 0.02 -0.04 1.21 0.87 1n82B1 ILE 1202 HG23 -0.26 -0.04 -0.22 -0.04 0.93 0.37 1n82B1 ILE 1202 HD13 -0.10 0.02 -0.07 -0.04 0.88 0.68 1n82B1 PRO 1203 HA -0.40 0.18 0.44 -0.51 4.44 4.14 1n82B1 PRO 1203 HB2 -0.23 0.01 0.19 -0.04 2.28 2.21 1n82B1 PRO 1203 HB3 -0.67 0.07 0.10 -0.04 2.02 1.49 1n82B1 PRO 1203 HG2 -0.04 -0.01 -0.13 -0.04 2.03 1.81 1n82B1 PRO 1203 HG3 -0.32 0.03 0.05 -0.04 2.03 1.75 1n82B1 PRO 1203 HD2 -0.14 -0.03 0.09 -0.04 3.68 3.56 1n82B1 PRO 1203 HD3 -0.24 0.25 0.19 -0.04 3.65 3.80 1n82B1 ILE 1204 H -0.51 0.66 0.00 -0.55 8.25 7.86 1n82B1 ILE 1204 HA -0.59 0.11 0.86 -0.75 4.18 3.81 1n82B1 ILE 1204 HB -1.59 -0.09 -0.08 -0.04 1.89 0.09 1n82B1 ILE 1204 HG12 -0.41 0.05 -0.23 -0.04 1.49 0.87 1n82B1 ILE 1204 HG13 -0.43 0.02 0.02 -0.04 1.21 0.78 1n82B1 ILE 1204 HG23 -0.50 0.04 -0.03 -0.04 0.93 0.40 1n82B1 ILE 1204 HD13 -0.45 -0.03 -0.01 -0.04 0.88 0.34 1n82B1 HIS 1205 H -0.32 0.58 0.34 -0.55 8.41 8.46 1n82B1 HIS 1205 HA -0.20 0.25 0.76 -0.75 4.63 4.68 1n82B1 HIS 1205 HB2 -0.24 -0.10 0.06 -0.04 3.26 2.95 1n82B1 HIS 1205 HB3 -0.14 0.04 0.12 -0.04 3.20 3.18 1n82B1 HIS 1205 HD2 -0.08 0.05 -0.11 -0.04 6.97 6.79 1n82B1 HIS 1205 HE1 0.18 0.09 0.02 -0.04 7.75 7.99 1n82B1 GLY 1206 H -0.46 0.25 0.27 -0.55 8.43 7.94 1n82B1 GLY 1206 HA2 -0.51 0.37 1.01 -0.51 4.01 4.37 1n82B1 GLY 1206 HA3 -1.96 -0.06 0.08 -0.51 4.01 1.55 1n82B1 ILE 1207 H -0.15 0.78 0.34 -0.55 8.25 8.67 1n82B1 ILE 1207 HA -0.02 0.19 0.99 -0.75 4.18 4.59 1n82B1 ILE 1207 HB -0.15 0.07 0.11 -0.04 1.89 1.89 1n82B1 ILE 1207 HG12 -0.13 -0.04 0.06 -0.04 1.49 1.34 1n82B1 ILE 1207 HG13 -0.16 0.03 -0.20 -0.04 1.21 0.84 1n82B1 ILE 1207 HG23 -0.43 -0.03 -0.18 -0.04 0.93 0.25 1n82B1 ILE 1207 HD13 -0.27 0.01 -0.05 -0.04 0.88 0.53 1n82B1 GLY 1208 H 0.06 0.71 0.29 -0.55 8.43 8.94 1n82B1 GLY 1208 HA2 -0.01 0.27 0.78 -0.51 4.01 4.53 1n82B1 GLY 1208 HA3 -0.07 -0.08 0.26 -0.51 4.01 3.61 1n82B1 MET 1209 H -0.11 0.81 0.30 -0.55 8.47 8.93 1n82B1 MET 1209 HA -0.10 0.11 0.87 -0.75 4.52 4.65 1n82B1 MET 1209 HB2 -0.13 0.08 0.22 -0.04 2.15 2.29 1n82B1 MET 1209 HB3 -0.01 -0.12 0.03 -0.04 2.03 1.89 1n82B1 MET 1209 HG2 0.08 -0.02 -0.08 -0.04 2.63 2.56 1n82B1 MET 1209 HG3 -0.03 0.08 -0.15 -0.04 2.56 2.41 1n82B1 MET 1209 HE3 0.25 -0.02 -0.12 -0.04 2.10 2.17 1n82B1 GLN 1210 H -0.18 0.69 0.31 -0.55 8.47 8.74 1n82B1 GLN 1210 HA -0.46 -0.01 0.20 -0.75 4.36 3.33 1n82B1 GLN 1210 HB2 -0.14 -0.12 0.10 -0.04 2.15 1.95 1n82B1 GLN 1210 HB3 -0.52 0.05 -0.11 -0.04 2.02 1.40 1n82B1 GLN 1210 HG2 -0.48 0.05 -0.18 -0.04 2.40 1.75 1n82B1 GLN 1210 HG3 -0.26 0.06 -0.22 -0.04 2.39 1.93 1n82B1 GLN 1210 HE21 -0.10 0.03 -0.14 -0.04 6.97 6.72 1n82B1 GLN 1210 HE22 -0.24 0.01 -0.32 -0.04 7.69 7.10 1n82B1 ALA 1211 H -0.34 -0.02 -0.10 -0.55 8.40 7.39 1n82B1 ALA 1211 HA -1.63 -0.02 0.20 -0.75 4.34 2.13 1n82B1 ALA 1211 HB3 -1.45 0.07 -0.05 -0.04 1.41 -0.07 1n82B1 HIS 1212 H -0.27 -0.10 -0.15 -0.55 8.41 7.36 1n82B1 HIS 1212 HA 0.01 0.21 0.80 -0.75 4.63 4.89 1n82B1 HIS 1212 HB2 0.09 -0.17 0.18 -0.04 3.26 3.33 1n82B1 HIS 1212 HB3 0.27 0.05 0.07 -0.04 3.20 3.55 1n82B1 HIS 1212 HD2 -0.25 -0.14 -0.05 -0.04 6.97 6.48 1n82B1 HIS 1212 HE1 -0.46 -0.03 -0.00 -0.04 7.75 7.22 1n82B1 TRP 1213 H 0.16 0.67 0.24 -0.55 7.97 8.50 1n82B1 TRP 1213 HA 0.05 0.09 0.88 -0.75 4.62 4.89 1n82B1 TRP 1213 HB2 -0.02 0.16 0.10 -0.04 3.23 3.42 1n82B1 TRP 1213 HB3 -0.02 0.16 0.09 -0.04 3.23 3.42 1n82B1 TRP 1213 HD1 -0.05 0.11 -0.34 -0.04 7.22 6.90 1n82B1 TRP 1213 HE1 -0.12 -0.20 -0.05 -0.04 10.20 9.80 1n82B1 TRP 1213 HE3 -0.12 0.07 -0.08 -0.04 7.59 7.42 1n82B1 TRP 1213 HZ2 -0.02 -0.05 -0.07 -0.04 7.44 7.25 1n82B1 TRP 1213 HZ3 -0.20 0.04 -0.07 -0.04 7.13 6.87 1n82B1 TRP 1213 HH2 0.17 0.06 -0.07 -0.04 7.19 7.32 1n82B1 SER 1214 H 0.21 0.54 0.32 -0.55 8.46 8.99 1n82B1 SER 1214 HA 0.17 0.26 0.99 -0.75 4.49 5.15 1n82B1 SER 1214 HB2 0.14 0.02 0.05 -0.04 3.95 4.12 1n82B1 SER 1214 HB3 0.19 0.03 0.09 -0.04 3.93 4.20 1n82B1 LEU 1215 H 0.08 0.17 0.04 -0.55 8.37 8.11 1n82B1 LEU 1215 HA 0.03 0.15 0.35 -0.75 4.35 4.12 1n82B1 LEU 1215 HB2 0.04 -0.09 0.01 -0.04 1.64 1.55 1n82B1 LEU 1215 HB3 0.02 0.01 -0.04 -0.04 1.64 1.59 1n82B1 LEU 1215 HG 0.04 0.21 -0.01 -0.04 1.64 1.83 1n82B1 LEU 1215 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 1n82B1 LEU 1215 HD23 0.04 0.01 -0.17 -0.04 0.89 0.72 1n82B1 THR 1216 H 0.05 -0.12 -0.23 -0.55 8.28 7.44 1n82B1 THR 1216 HA -0.02 0.36 1.06 -0.75 4.39 5.03 1n82B1 THR 1216 HB 0.01 0.01 0.06 -0.04 4.32 4.35 1n82B1 THR 1216 HG23 0.02 0.01 -0.21 -0.04 1.22 1.00 1n82B1 ARG 1217 H 0.04 0.01 -0.05 -0.55 8.46 7.91 1n82B1 ARG 1217 HA 0.00 0.15 0.81 -0.75 4.34 4.55 1n82B1 ARG 1217 HB2 0.19 -0.07 0.06 -0.04 1.90 2.04 1n82B1 ARG 1217 HB3 0.31 0.02 -0.02 -0.04 1.80 2.07 1n82B1 ARG 1217 HG2 0.06 0.06 -0.10 -0.04 1.67 1.65 1n82B1 ARG 1217 HG3 0.06 -0.08 -0.48 -0.04 1.67 1.13 1n82B1 ARG 1217 HD2 0.08 0.03 -0.05 -0.04 3.22 3.24 1n82B1 ARG 1217 HD3 0.15 -0.09 0.00 -0.04 3.22 3.24 1n82B1 PRO 1218 HA 0.09 0.02 0.35 -0.51 4.44 4.39 1n82B1 PRO 1218 HB2 -0.23 0.09 -0.05 -0.04 2.28 2.06 1n82B1 PRO 1218 HB3 -0.19 -0.05 -0.04 -0.04 2.02 1.69 1n82B1 PRO 1218 HG2 -1.12 0.13 -0.11 -0.04 2.03 0.89 1n82B1 PRO 1218 HG3 -0.71 -0.05 -0.04 -0.04 2.03 1.19 1n82B1 PRO 1218 HD2 -1.56 0.18 0.38 -0.04 3.68 2.64 1n82B1 PRO 1218 HD3 -0.51 -0.00 0.12 -0.04 3.65 3.21 1n82B1 SER 1219 H -0.05 0.04 0.16 -0.55 8.46 8.07 1n82B1 SER 1219 HA -0.11 0.31 0.62 -0.75 4.49 4.55 1n82B1 SER 1219 HB2 -0.05 0.05 0.19 -0.04 3.95 4.09 1n82B1 SER 1219 HB3 -0.04 0.10 0.19 -0.04 3.93 4.14 1n82B1 LEU 1220 H -0.10 0.23 0.15 -0.55 8.37 8.11 1n82B1 LEU 1220 HA -0.18 0.14 0.48 -0.75 4.35 4.04 1n82B1 LEU 1220 HB2 -0.06 -0.04 0.11 -0.04 1.64 1.61 1n82B1 LEU 1220 HB3 -0.05 0.08 0.00 -0.04 1.64 1.63 1n82B1 LEU 1220 HG -0.09 -0.02 0.07 -0.04 1.64 1.55 1n82B1 LEU 1220 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 1n82B1 LEU 1220 HD23 -0.13 0.03 -0.10 -0.04 0.89 0.65 1n82B1 ASP 1221 H -0.06 0.09 -0.11 -0.55 8.40 7.77 1n82B1 ASP 1221 HA -0.04 0.16 0.47 -0.75 4.63 4.47 1n82B1 ASP 1221 HB2 -0.04 -0.07 0.07 -0.04 2.71 2.63 1n82B1 ASP 1221 HB3 -0.03 0.06 -0.01 -0.04 2.70 2.68 1n82B1 GLU 1222 H -0.08 -0.02 -0.27 -0.55 8.60 7.68 1n82B1 GLU 1222 HA -0.06 0.09 0.51 -0.75 4.29 4.07 1n82B1 GLU 1222 HB2 -0.09 -0.05 0.13 -0.04 2.09 2.04 1n82B1 GLU 1222 HB3 -0.04 0.16 0.00 -0.04 1.99 2.07 1n82B1 GLU 1222 HG2 0.01 0.10 0.12 -0.04 2.34 2.53 1n82B1 GLU 1222 HG3 -0.02 -0.06 0.07 -0.04 2.34 2.29 1n82B1 ILE 1223 H -0.18 0.50 -0.21 -0.55 8.25 7.81 1n82B1 ILE 1223 HA -0.11 -0.02 0.43 -0.75 4.18 3.73 1n82B1 ILE 1223 HB -0.20 0.09 0.11 -0.04 1.89 1.85 1n82B1 ILE 1223 HG12 -0.85 -0.10 -0.09 -0.04 1.49 0.41 1n82B1 ILE 1223 HG13 -0.50 0.08 -0.15 -0.04 1.21 0.59 1n82B1 ILE 1223 HG23 0.07 0.00 -0.12 -0.04 0.93 0.84 1n82B1 ILE 1223 HD13 -0.85 0.01 -0.18 -0.04 0.88 -0.18 1n82B1 ARG 1224 H -0.09 0.60 -0.06 -0.55 8.46 8.36 1n82B1 ARG 1224 HA -0.24 0.07 0.43 -0.75 4.34 3.85 1n82B1 ARG 1224 HB2 0.00 0.00 0.11 -0.04 1.90 1.97 1n82B1 ARG 1224 HB3 -0.04 0.00 0.16 -0.04 1.80 1.88 1n82B1 ARG 1224 HG2 0.01 0.00 -0.18 -0.04 1.67 1.46 1n82B1 ARG 1224 HG3 0.11 0.03 0.02 -0.04 1.67 1.79 1n82B1 ARG 1224 HD2 0.05 0.00 -0.02 -0.04 3.22 3.21 1n82B1 ARG 1224 HD3 0.13 0.02 -0.03 -0.04 3.22 3.29 1n82B1 ALA 1225 H -0.09 0.56 -0.12 -0.55 8.40 8.21 1n82B1 ALA 1225 HA -0.10 0.04 0.43 -0.75 4.34 3.95 1n82B1 ALA 1225 HB3 -0.09 0.00 0.08 -0.04 1.41 1.36 1n82B1 ALA 1226 H -0.14 0.47 -0.21 -0.55 8.40 7.97 1n82B1 ALA 1226 HA -0.43 0.01 0.44 -0.75 4.34 3.61 1n82B1 ALA 1226 HB3 -0.13 0.03 0.10 -0.04 1.41 1.36 1n82B1 ILE 1227 H -0.14 0.60 -0.07 -0.55 8.25 8.09 1n82B1 ILE 1227 HA 0.01 -0.00 0.42 -0.75 4.18 3.85 1n82B1 ILE 1227 HB -0.42 0.07 0.16 -0.04 1.89 1.66 1n82B1 ILE 1227 HG12 0.01 -0.03 -0.03 -0.04 1.49 1.40 1n82B1 ILE 1227 HG13 0.00 0.05 0.04 -0.04 1.21 1.26 1n82B1 ILE 1227 HG23 -0.30 0.01 -0.13 -0.04 0.93 0.47 1n82B1 ILE 1227 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.70 1n82B1 GLU 1228 H -0.20 0.59 -0.20 -0.55 8.60 8.24 1n82B1 GLU 1228 HA -0.03 0.04 0.36 -0.75 4.29 3.91 1n82B1 GLU 1228 HB2 -0.09 0.07 0.14 -0.04 2.09 2.16 1n82B1 GLU 1228 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.89 1n82B1 GLU 1228 HG2 -0.09 -0.05 0.03 -0.04 2.34 2.18 1n82B1 GLU 1228 HG3 -0.11 0.32 0.03 -0.04 2.34 2.54 1n82B1 ARG 1229 H -0.19 0.63 -0.10 -0.55 8.46 8.25 1n82B1 ARG 1229 HA -0.13 0.01 0.36 -0.75 4.34 3.82 1n82B1 ARG 1229 HB2 -0.28 0.05 0.11 -0.04 1.90 1.74 1n82B1 ARG 1229 HB3 -0.45 0.02 0.16 -0.04 1.80 1.49 1n82B1 ARG 1229 HG2 -0.42 -0.06 -0.07 -0.04 1.67 1.06 1n82B1 ARG 1229 HG3 -0.37 0.00 -0.15 -0.04 1.67 1.11 1n82B1 ARG 1229 HD2 -0.91 0.03 0.03 -0.04 3.22 2.32 1n82B1 ARG 1229 HD3 -0.42 -0.00 0.00 -0.04 3.22 2.76 1n82B1 TYR 1230 H -0.16 0.63 -0.07 -0.55 8.29 8.13 1n82B1 TYR 1230 HA 0.17 -0.00 0.46 -0.75 4.56 4.43 1n82B1 TYR 1230 HB2 0.03 0.10 0.11 -0.04 3.06 3.26 1n82B1 TYR 1230 HB3 0.04 -0.04 -0.02 -0.04 2.98 2.92 1n82B1 TYR 1230 HD2 0.10 0.00 -0.11 -0.04 7.15 7.11 1n82B1 TYR 1230 HE2 0.08 -0.07 -0.05 -0.04 6.85 6.77 1n82B1 ALA 1231 H 0.11 0.61 -0.11 -0.55 8.40 8.47 1n82B1 ALA 1231 HA 0.09 0.09 0.38 -0.75 4.34 4.15 1n82B1 ALA 1231 HB3 0.09 0.01 0.10 -0.04 1.41 1.56 1n82B1 SER 1232 H 0.11 0.38 -0.45 -0.55 8.46 7.96 1n82B1 SER 1232 HA 0.07 0.02 0.33 -0.75 4.49 4.16 1n82B1 SER 1232 HB2 0.09 -0.09 0.12 -0.04 3.95 4.02 1n82B1 SER 1232 HB3 0.06 0.04 0.11 -0.04 3.93 4.10 1n82B1 LEU 1233 H 0.13 0.48 -0.48 -0.55 8.37 7.95 1n82B1 LEU 1233 HA -0.02 0.04 0.61 -0.75 4.35 4.24 1n82B1 LEU 1233 HB2 -0.01 0.15 0.11 -0.04 1.64 1.85 1n82B1 LEU 1233 HB3 -0.12 -0.05 0.04 -0.04 1.64 1.47 1n82B1 LEU 1233 HG 0.05 0.11 0.07 -0.04 1.64 1.83 1n82B1 LEU 1233 HD13 -0.22 -0.03 0.01 -0.04 0.93 0.64 1n82B1 LEU 1233 HD23 -0.53 -0.01 0.01 -0.04 0.89 0.31 1n82B1 GLY 1234 H 0.03 0.63 -0.19 -0.55 8.43 8.36 1n82B1 GLY 1234 HA2 0.01 0.00 0.33 -0.51 4.01 3.85 1n82B1 GLY 1234 HA3 -0.01 0.11 0.77 -0.51 4.01 4.37 1n82B1 VAL 1235 H -0.02 0.02 -0.21 -0.55 8.24 7.48 1n82B1 VAL 1235 HA -0.07 0.21 0.57 -0.75 4.13 4.08 1n82B1 VAL 1235 HB -0.17 0.00 -0.08 -0.04 2.12 1.83 1n82B1 VAL 1235 HG13 -0.15 -0.01 -0.24 -0.04 0.97 0.53 1n82B1 VAL 1235 HG23 -0.04 -0.01 -0.20 -0.04 0.95 0.66 1n82B1 VAL 1236 H -0.11 0.60 0.41 -0.55 8.24 8.59 1n82B1 VAL 1236 HA 0.04 0.18 0.79 -0.75 4.13 4.39 1n82B1 VAL 1236 HB -0.20 -0.11 0.05 -0.04 2.12 1.81 1n82B1 VAL 1236 HG13 0.21 -0.02 -0.18 -0.04 0.97 0.94 1n82B1 VAL 1236 HG23 0.02 0.04 0.06 -0.04 0.95 1.03 1n82B1 LEU 1237 H 0.12 0.46 0.31 -0.55 8.37 8.71 1n82B1 LEU 1237 HA 0.09 0.24 1.14 -0.75 4.35 5.06 1n82B1 LEU 1237 HB2 0.07 0.28 0.20 -0.04 1.64 2.14 1n82B1 LEU 1237 HB3 0.03 -0.12 -0.07 -0.04 1.64 1.44 1n82B1 LEU 1237 HG 0.08 0.15 -0.15 -0.04 1.64 1.69 1n82B1 LEU 1237 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 1n82B1 LEU 1237 HD23 0.07 -0.03 -0.05 -0.04 0.89 0.84 1n82B1 HIS 1238 H 0.20 0.53 0.31 -0.55 8.41 8.92 1n82B1 HIS 1238 HA -0.10 0.24 0.99 -0.75 4.63 5.00 1n82B1 HIS 1238 HB2 -0.27 -0.10 -0.05 -0.04 3.26 2.80 1n82B1 HIS 1238 HB3 -0.26 0.03 -0.27 -0.04 3.20 2.67 1n82B1 HIS 1238 HD2 0.13 0.16 -0.43 -0.04 6.97 6.78 1n82B1 HIS 1238 HE1 -0.27 0.00 -0.19 -0.04 7.75 7.25 1n82B1 ILE 1239 H -0.33 0.63 0.29 -0.55 8.25 8.30 1n82B1 ILE 1239 HA -0.33 0.17 0.84 -0.75 4.18 4.10 1n82B1 ILE 1239 HB -0.64 -0.03 0.30 -0.04 1.89 1.49 1n82B1 ILE 1239 HG12 -0.81 0.09 0.01 -0.04 1.49 0.74 1n82B1 ILE 1239 HG13 -1.82 0.01 -0.01 -0.04 1.21 -0.65 1n82B1 ILE 1239 HG23 -0.55 -0.01 -0.06 -0.04 0.93 0.26 1n82B1 ILE 1239 HD13 -0.33 -0.01 -0.07 -0.04 0.88 0.43 1n82B1 THR 1240 H -0.34 0.46 0.00 -0.55 8.28 7.85 1n82B1 THR 1240 HA -0.22 0.17 0.44 -0.75 4.39 4.03 1n82B1 THR 1240 HB -0.32 -0.00 -0.20 -0.04 4.32 3.75 1n82B1 THR 1240 HG23 -0.23 0.03 -0.30 -0.04 1.22 0.68 1n82B1 GLU 1241 H -0.47 0.32 0.04 -0.55 8.60 7.95 1n82B1 GLU 1241 HA 0.03 0.15 0.65 -0.75 4.29 4.37 1n82B1 GLU 1241 HB2 -1.17 -0.07 0.01 -0.04 2.09 0.82 1n82B1 GLU 1241 HB3 -1.25 -0.06 0.04 -0.04 1.99 0.68 1n82B1 GLU 1241 HG2 -1.42 0.20 -0.36 -0.04 2.34 0.72 1n82B1 GLU 1241 HG3 -0.76 -0.15 -0.50 -0.04 2.34 0.88 1n82B1 LEU 1242 H -0.26 0.71 0.15 -0.55 8.37 8.42 1n82B1 LEU 1242 HA -0.49 0.28 0.42 -0.75 4.35 3.81 1n82B1 LEU 1242 HB2 -0.50 -0.03 0.02 -0.04 1.64 1.09 1n82B1 LEU 1242 HB3 -0.53 -0.01 -0.00 -0.04 1.64 1.06 1n82B1 LEU 1242 HG 0.03 -0.06 -0.35 -0.04 1.64 1.22 1n82B1 LEU 1242 HD13 -0.36 0.03 0.01 -0.04 0.93 0.56 1n82B1 LEU 1242 HD23 -0.40 -0.00 -0.13 -0.04 0.89 0.31 1n82B1 ASP 1243 H -0.10 0.57 0.53 -0.55 8.40 8.85 1n82B1 ASP 1243 HA 0.41 0.13 0.33 -0.75 4.63 4.75 1n82B1 ASP 1243 HB2 0.37 -0.07 0.04 -0.04 2.71 3.01 1n82B1 ASP 1243 HB3 0.45 0.08 0.14 -0.04 2.70 3.33 1n82B1 VAL 1244 H 0.31 0.59 0.14 -0.55 8.24 8.73 1n82B1 VAL 1244 HA 0.14 0.23 0.79 -0.75 4.13 4.55 1n82B1 VAL 1244 HB -0.11 0.04 0.08 -0.04 2.12 2.09 1n82B1 VAL 1244 HG13 -0.01 0.01 -0.30 -0.04 0.97 0.63 1n82B1 VAL 1244 HG23 -0.46 -0.01 -0.24 -0.04 0.95 0.20 1n82B1 SER 1245 H 0.18 0.68 0.21 -0.55 8.46 8.98 1n82B1 SER 1245 HA 0.14 -0.03 0.44 -0.75 4.49 4.29 1n82B1 SER 1245 HB2 0.15 0.04 0.10 -0.04 3.95 4.20 1n82B1 SER 1245 HB3 0.17 0.05 0.14 -0.04 3.93 4.26 1n82B1 MET 1246 H 0.07 0.08 0.14 -0.55 8.47 8.22 1n82B1 MET 1246 HA -0.03 0.13 0.56 -0.75 4.52 4.42 1n82B1 MET 1246 HB2 -0.28 0.03 0.07 -0.04 2.15 1.94 1n82B1 MET 1246 HB3 -0.27 -0.06 0.14 -0.04 2.03 1.80 1n82B1 MET 1246 HG2 0.24 0.00 -0.01 -0.04 2.63 2.82 1n82B1 MET 1246 HG3 0.41 -0.03 0.02 -0.04 2.56 2.93 1n82B1 MET 1246 HE3 0.10 0.05 -0.10 -0.04 2.10 2.11 1n82B1 PHE 1247 H 0.14 0.08 -0.38 -0.55 8.34 7.62 1n82B1 PHE 1247 HA 0.07 0.08 0.86 -0.75 4.62 4.87 1n82B1 PHE 1247 HB2 0.01 0.04 0.01 -0.04 3.15 3.17 1n82B1 PHE 1247 HB3 0.02 0.12 0.06 -0.04 3.06 3.23 1n82B1 PHE 1247 HD2 0.02 -0.07 -0.03 -0.04 7.28 7.16 1n82B1 PHE 1247 HE2 0.02 0.03 -0.05 -0.04 7.38 7.33 1n82B1 PHE 1247 HZ 0.23 0.05 -0.08 -0.04 7.32 7.48 1n82B1 GLU 1248 H 0.18 0.10 0.12 -0.55 8.60 8.45 1n82B1 GLU 1248 HA 0.18 0.07 0.60 -0.75 4.29 4.38 1n82B1 GLU 1248 HB2 0.14 -0.00 0.06 -0.04 2.09 2.25 1n82B1 GLU 1248 HB3 0.15 -0.04 0.13 -0.04 1.99 2.19 1n82B1 GLU 1248 HG2 0.11 0.01 0.06 -0.04 2.34 2.48 1n82B1 GLU 1248 HG3 0.09 0.07 0.03 -0.04 2.34 2.49 1n82B1 PHE 1249 H 0.26 0.08 0.15 -0.55 8.34 8.29 1n82B1 PHE 1249 HA -0.01 0.18 0.09 -0.75 4.62 4.12 1n82B1 PHE 1249 HB2 0.07 0.01 0.11 -0.04 3.15 3.30 1n82B1 PHE 1249 HB3 -0.08 -0.06 0.10 -0.04 3.06 2.97 1n82B1 PHE 1249 HD2 -0.14 0.01 -0.02 -0.04 7.28 7.08 1n82B1 PHE 1249 HE2 -0.23 0.00 -0.03 -0.04 7.38 7.08 1n82B1 PHE 1249 HZ 0.19 0.01 -0.02 -0.04 7.32 7.45 1n82B1 HIS 1250 H 0.11 -0.03 -0.15 -0.55 8.41 7.80 1n82B1 HIS 1250 HA -0.26 0.17 0.37 -0.75 4.63 4.15 1n82B1 HIS 1250 HB2 0.01 -0.06 -0.03 -0.04 3.26 3.14 1n82B1 HIS 1250 HB3 -0.05 0.03 0.08 -0.04 3.20 3.22 1n82B1 HIS 1250 HD2 0.07 -0.05 0.00 -0.04 6.97 6.95 1n82B1 HIS 1250 HE1 0.05 0.02 -0.01 -0.04 7.75 7.76 1n82B1 ASP 1251 H 0.05 0.40 -0.66 -0.55 8.40 7.65 1n82B1 ASP 1251 HA 0.02 0.02 0.56 -0.75 4.63 4.48 1n82B1 ASP 1251 HB2 0.12 -0.11 0.06 -0.04 2.71 2.73 1n82B1 ASP 1251 HB3 0.16 0.17 0.18 -0.04 2.70 3.17 1n82B1 ARG 1252 H -0.07 0.16 0.11 -0.55 8.46 8.11 1n82B1 ARG 1252 HA -0.24 0.25 0.65 -0.75 4.34 4.26 1n82B1 ARG 1252 HB2 -0.15 0.01 0.12 -0.04 1.90 1.84 1n82B1 ARG 1252 HB3 -0.18 0.05 -0.08 -0.04 1.80 1.56 1n82B1 ARG 1252 HG2 -0.07 0.07 0.07 -0.04 1.67 1.69 1n82B1 ARG 1252 HG3 -0.07 -0.05 -0.08 -0.04 1.67 1.42 1n82B1 ARG 1252 HD2 -0.07 -0.01 0.00 -0.04 3.22 3.10 1n82B1 ARG 1252 HD3 -0.09 0.03 -0.00 -0.04 3.22 3.11 1n82B1 ARG 1253 H -0.12 0.01 -0.45 -0.55 8.46 7.35 1n82B1 ARG 1253 HA -0.06 0.08 0.29 -0.75 4.34 3.90 1n82B1 ARG 1253 HB2 0.02 -0.08 0.06 -0.04 1.90 1.87 1n82B1 ARG 1253 HB3 0.02 -0.01 0.06 -0.04 1.80 1.82 1n82B1 ARG 1253 HG2 0.04 0.04 -0.05 -0.04 1.67 1.66 1n82B1 ARG 1253 HG3 0.07 0.01 -0.25 -0.04 1.67 1.45 1n82B1 ARG 1253 HD2 0.18 -0.01 -0.01 -0.04 3.22 3.33 1n82B1 ARG 1253 HD3 0.39 0.02 -0.04 -0.04 3.22 3.55 1n82B1 THR 1254 H -0.03 0.07 0.16 -0.55 8.28 7.93 1n82B1 THR 1254 HA -0.13 0.31 0.96 -0.75 4.39 4.78 1n82B1 THR 1254 HB -0.05 0.05 0.13 -0.04 4.32 4.40 1n82B1 THR 1254 HG23 -0.12 0.06 -0.22 -0.04 1.22 0.90 1n82B1 ASP 1255 H 0.04 0.01 -0.01 -0.55 8.40 7.89 1n82B1 ASP 1255 HA 0.04 0.22 0.46 -0.75 4.63 4.60 1n82B1 ASP 1255 HB2 0.05 0.03 0.13 -0.04 2.71 2.87 1n82B1 ASP 1255 HB3 0.03 0.01 0.07 -0.04 2.70 2.77 1n82B1 LEU 1256 H 0.18 0.14 -0.28 -0.55 8.37 7.86 1n82B1 LEU 1256 HA 0.14 0.12 0.67 -0.75 4.35 4.53 1n82B1 LEU 1256 HB2 0.44 0.01 0.03 -0.04 1.64 2.08 1n82B1 LEU 1256 HB3 0.42 0.07 -0.14 -0.04 1.64 1.94 1n82B1 LEU 1256 HG 0.10 0.07 0.02 -0.04 1.64 1.78 1n82B1 LEU 1256 HD13 0.13 -0.00 -0.16 -0.04 0.93 0.86 1n82B1 LEU 1256 HD23 0.19 -0.02 -0.01 -0.04 0.89 1.00 1n82B1 ALA 1257 H 0.12 0.14 0.20 -0.55 8.40 8.31 1n82B1 ALA 1257 HA 0.27 0.21 0.77 -0.75 4.34 4.84 1n82B1 ALA 1257 HB3 0.10 0.01 0.08 -0.04 1.41 1.56 1n82B1 ALA 1258 H 0.04 0.17 -0.02 -0.55 8.40 8.04 1n82B1 ALA 1258 HA -0.34 0.18 0.52 -0.75 4.34 3.95 1n82B1 ALA 1258 HB3 -0.17 0.01 -0.01 -0.04 1.41 1.20 1n82B1 PRO 1259 HA -0.60 0.03 0.56 -0.51 4.44 3.93 1n82B1 PRO 1259 HB2 -0.36 0.04 -0.01 -0.04 2.28 1.91 1n82B1 PRO 1259 HB3 -0.63 0.04 0.07 -0.04 2.02 1.46 1n82B1 PRO 1259 HG2 -0.53 0.02 0.06 -0.04 2.03 1.54 1n82B1 PRO 1259 HG3 -0.96 0.05 0.05 -0.04 2.03 1.13 1n82B1 PRO 1259 HD2 -0.83 0.11 0.19 -0.04 3.68 3.12 1n82B1 PRO 1259 HD3 -3.22 0.18 0.06 -0.04 3.65 0.63 1n82B1 THR 1260 H -0.17 0.07 0.21 -0.55 8.28 7.83 1n82B1 THR 1260 HA -0.11 0.25 0.64 -0.75 4.39 4.42 1n82B1 THR 1260 HB -0.05 -0.02 0.21 -0.04 4.32 4.42 1n82B1 THR 1260 HG23 -0.04 0.06 0.08 -0.04 1.22 1.28 1n82B1 SER 1261 H -0.05 0.22 0.17 -0.55 8.46 8.25 1n82B1 SER 1261 HA -0.05 0.14 0.50 -0.75 4.49 4.33 1n82B1 SER 1261 HB2 -0.02 0.00 0.15 -0.04 3.95 4.03 1n82B1 SER 1261 HB3 -0.02 0.00 0.03 -0.04 3.93 3.90 1n82B1 GLU 1262 H -0.03 0.09 -0.10 -0.55 8.60 8.02 1n82B1 GLU 1262 HA -0.00 0.13 0.42 -0.75 4.29 4.08 1n82B1 GLU 1262 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 1n82B1 GLU 1262 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.93 1n82B1 GLU 1262 HG2 0.00 0.04 -0.03 -0.04 2.34 2.31 1n82B1 GLU 1262 HG3 0.00 -0.01 -0.11 -0.04 2.34 2.18 1n82B1 MET 1263 H -0.04 0.01 -0.25 -0.55 8.47 7.64 1n82B1 MET 1263 HA -0.02 0.09 0.48 -0.75 4.52 4.32 1n82B1 MET 1263 HB2 -0.10 0.24 0.18 -0.04 2.15 2.43 1n82B1 MET 1263 HB3 -0.06 0.00 0.02 -0.04 2.03 1.96 1n82B1 MET 1263 HG2 -0.05 0.00 0.09 -0.04 2.63 2.63 1n82B1 MET 1263 HG3 -0.08 -0.20 0.18 -0.04 2.56 2.41 1n82B1 MET 1263 HE3 -0.11 0.01 0.08 -0.04 2.10 2.05 1n82B1 ILE 1264 H -0.05 0.58 -0.10 -0.55 8.25 8.13 1n82B1 ILE 1264 HA 0.03 0.06 0.40 -0.75 4.18 3.91 1n82B1 ILE 1264 HB -0.03 0.09 0.16 -0.04 1.89 2.07 1n82B1 ILE 1264 HG12 -0.13 0.06 -0.05 -0.04 1.49 1.33 1n82B1 ILE 1264 HG13 -0.08 0.02 -0.03 -0.04 1.21 1.08 1n82B1 ILE 1264 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.82 1n82B1 ILE 1264 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.81 1n82B1 GLU 1265 H 0.01 0.60 -0.11 -0.55 8.60 8.54 1n82B1 GLU 1265 HA 0.05 0.03 0.48 -0.75 4.29 4.10 1n82B1 GLU 1265 HB2 0.02 0.03 0.15 -0.04 2.09 2.24 1n82B1 GLU 1265 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 1n82B1 GLU 1265 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1n82B1 GLU 1265 HG3 0.01 0.08 0.10 -0.04 2.34 2.49 1n82B1 ARG 1266 H 0.02 0.72 -0.03 -0.55 8.46 8.62 1n82B1 ARG 1266 HA 0.04 0.04 0.51 -0.75 4.34 4.17 1n82B1 ARG 1266 HB2 0.02 -0.03 0.12 -0.04 1.90 1.97 1n82B1 ARG 1266 HB3 0.02 0.06 0.17 -0.04 1.80 2.01 1n82B1 ARG 1266 HG2 0.02 -0.06 -0.05 -0.04 1.67 1.54 1n82B1 ARG 1266 HG3 0.03 0.02 -0.36 -0.04 1.67 1.31 1n82B1 ARG 1266 HD2 0.03 -0.08 0.18 -0.04 3.22 3.30 1n82B1 ARG 1266 HD3 0.02 -0.01 0.04 -0.04 3.22 3.23 1n82B1 GLN 1267 H 0.06 0.68 -0.15 -0.55 8.47 8.51 1n82B1 GLN 1267 HA 0.08 0.02 0.46 -0.75 4.36 4.16 1n82B1 GLN 1267 HB2 0.10 0.02 0.07 -0.04 2.15 2.30 1n82B1 GLN 1267 HB3 0.13 0.06 0.11 -0.04 2.02 2.28 1n82B1 GLN 1267 HG2 0.40 -0.08 -0.25 -0.04 2.40 2.43 1n82B1 GLN 1267 HG3 0.18 -0.01 -0.02 -0.04 2.39 2.49 1n82B1 GLN 1267 HE21 0.29 0.26 0.23 -0.04 6.97 7.71 1n82B1 GLN 1267 HE22 0.25 0.16 0.02 -0.04 7.69 8.08 1n82B1 ALA 1268 H 0.11 0.42 -0.31 -0.55 8.40 8.07 1n82B1 ALA 1268 HA 0.20 -0.03 0.38 -0.75 4.34 4.13 1n82B1 ALA 1268 HB3 0.11 0.02 -0.07 -0.04 1.41 1.43 1n82B1 GLU 1269 H 0.08 0.50 -0.08 -0.55 8.60 8.56 1n82B1 GLU 1269 HA 0.08 0.05 0.48 -0.75 4.29 4.15 1n82B1 GLU 1269 HB2 0.05 0.00 0.13 -0.04 2.09 2.23 1n82B1 GLU 1269 HB3 0.05 0.08 0.20 -0.04 1.99 2.28 1n82B1 GLU 1269 HG2 0.04 -0.01 -0.20 -0.04 2.34 2.13 1n82B1 GLU 1269 HG3 0.04 -0.01 0.03 -0.04 2.34 2.37 1n82B1 ARG 1270 H 0.07 0.64 -0.16 -0.55 8.46 8.46 1n82B1 ARG 1270 HA 0.01 -0.03 0.35 -0.75 4.34 3.92 1n82B1 ARG 1270 HB2 0.01 0.05 0.15 -0.04 1.90 2.07 1n82B1 ARG 1270 HB3 0.01 0.11 0.18 -0.04 1.80 2.06 1n82B1 ARG 1270 HG2 -0.04 -0.02 -0.06 -0.04 1.67 1.51 1n82B1 ARG 1270 HG3 -0.10 -0.04 -0.28 -0.04 1.67 1.20 1n82B1 ARG 1270 HD2 -0.07 -0.13 -0.02 -0.04 3.22 2.96 1n82B1 ARG 1270 HD3 -0.04 0.08 0.03 -0.04 3.22 3.25 1n82B1 TYR 1271 H 0.23 0.65 -0.12 -0.55 8.29 8.50 1n82B1 TYR 1271 HA 0.20 -0.02 0.43 -0.75 4.56 4.42 1n82B1 TYR 1271 HB2 0.14 0.13 0.18 -0.04 3.06 3.47 1n82B1 TYR 1271 HB3 0.19 0.05 -0.01 -0.04 2.98 3.17 1n82B1 TYR 1271 HD2 0.34 0.00 -0.06 -0.04 7.15 7.38 1n82B1 TYR 1271 HE2 0.33 0.04 -0.17 -0.04 6.85 7.01 1n82B1 GLY 1272 H 0.20 0.55 -0.24 -0.55 8.43 8.40 1n82B1 GLY 1272 HA2 0.21 0.12 0.24 -0.51 4.01 4.07 1n82B1 GLY 1272 HA3 0.14 0.04 0.21 -0.51 4.01 3.90 1n82B1 GLN 1273 H 0.08 0.64 -0.09 -0.55 8.47 8.56 1n82B1 GLN 1273 HA 0.04 0.02 0.45 -0.75 4.36 4.12 1n82B1 GLN 1273 HB2 0.00 0.15 0.18 -0.04 2.15 2.44 1n82B1 GLN 1273 HB3 -0.03 -0.12 -0.01 -0.04 2.02 1.83 1n82B1 GLN 1273 HG2 0.02 -0.06 0.03 -0.04 2.40 2.34 1n82B1 GLN 1273 HG3 0.04 0.08 0.04 -0.04 2.39 2.51 1n82B1 GLN 1273 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.85 1n82B1 GLN 1273 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 1n82B1 ILE 1274 H 0.01 0.57 -0.20 -0.55 8.25 8.08 1n82B1 ILE 1274 HA -0.31 -0.02 0.41 -0.75 4.18 3.50 1n82B1 ILE 1274 HB -0.05 0.11 0.15 -0.04 1.89 2.05 1n82B1 ILE 1274 HG12 -0.09 -0.10 -0.05 -0.04 1.49 1.21 1n82B1 ILE 1274 HG13 -0.10 0.09 0.02 -0.04 1.21 1.18 1n82B1 ILE 1274 HG23 -0.83 -0.02 -0.18 -0.04 0.93 -0.13 1n82B1 ILE 1274 HD13 0.06 -0.02 -0.17 -0.04 0.88 0.70 1n82B1 PHE 1275 H 0.18 0.62 -0.06 -0.55 8.34 8.52 1n82B1 PHE 1275 HA -0.03 -0.01 0.47 -0.75 4.62 4.30 1n82B1 PHE 1275 HB2 0.14 0.18 0.22 -0.04 3.15 3.64 1n82B1 PHE 1275 HB3 0.25 0.09 0.06 -0.04 3.06 3.43 1n82B1 PHE 1275 HD2 -0.02 0.11 0.04 -0.04 7.28 7.37 1n82B1 PHE 1275 HE2 0.06 -0.01 -0.07 -0.04 7.38 7.32 1n82B1 PHE 1275 HZ -0.09 -0.03 -0.09 -0.04 7.32 7.06 1n82B1 ALA 1276 H 0.13 0.46 -0.28 -0.55 8.40 8.16 1n82B1 ALA 1276 HA 0.20 0.10 0.48 -0.75 4.34 4.37 1n82B1 ALA 1276 HB3 0.10 0.02 0.08 -0.04 1.41 1.56 1n82B1 LEU 1277 H -0.01 0.39 -0.28 -0.55 8.37 7.91 1n82B1 LEU 1277 HA 0.16 0.05 0.52 -0.75 4.35 4.32 1n82B1 LEU 1277 HB2 0.00 0.03 0.12 -0.04 1.64 1.75 1n82B1 LEU 1277 HB3 -0.11 0.11 0.15 -0.04 1.64 1.74 1n82B1 LEU 1277 HG 0.20 0.02 -0.17 -0.04 1.64 1.65 1n82B1 LEU 1277 HD13 0.27 -0.01 0.02 -0.04 0.93 1.17 1n82B1 LEU 1277 HD23 -0.04 -0.04 -0.05 -0.04 0.89 0.72 1n82B1 PHE 1278 H -0.07 0.56 -0.06 -0.55 8.34 8.22 1n82B1 PHE 1278 HA 0.09 -0.02 0.32 -0.75 4.62 4.26 1n82B1 PHE 1278 HB2 -0.11 0.08 0.11 -0.04 3.15 3.19 1n82B1 PHE 1278 HB3 -0.34 0.03 -0.10 -0.04 3.06 2.61 1n82B1 PHE 1278 HD2 -0.66 0.00 -0.10 -0.04 7.28 6.48 1n82B1 PHE 1278 HE2 -0.31 -0.06 -0.09 -0.04 7.38 6.88 1n82B1 PHE 1278 HZ -0.23 -0.09 -0.06 -0.04 7.32 6.90 1n82B1 LYS 1279 H 0.39 0.61 -0.24 -0.55 8.42 8.62 1n82B1 LYS 1279 HA 0.35 0.04 0.34 -0.75 4.32 4.30 1n82B1 LYS 1279 HB2 0.41 0.05 0.12 -0.04 1.87 2.40 1n82B1 LYS 1279 HB3 0.24 0.06 0.12 -0.04 1.79 2.17 1n82B1 LYS 1279 HG2 0.12 -0.03 -0.12 -0.04 1.46 1.39 1n82B1 LYS 1279 HG3 0.14 -0.02 0.04 -0.04 1.46 1.58 1n82B1 LYS 1279 HD2 0.24 -0.03 -0.01 -0.04 1.69 1.86 1n82B1 LYS 1279 HD3 0.13 0.05 -0.01 -0.04 1.68 1.81 1n82B1 LYS 1279 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 1n82B1 LYS 1279 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.95 1n82B1 GLU 1280 H 0.19 0.40 -0.37 -0.55 8.60 8.28 1n82B1 GLU 1280 HA -0.00 0.00 0.42 -0.75 4.29 3.96 1n82B1 GLU 1280 HB2 0.03 0.05 0.16 -0.04 2.09 2.29 1n82B1 GLU 1280 HB3 0.07 0.10 0.20 -0.04 1.99 2.31 1n82B1 GLU 1280 HG2 -0.52 -0.01 -0.08 -0.04 2.34 1.69 1n82B1 GLU 1280 HG3 -0.13 -0.03 0.08 -0.04 2.34 2.22 1n82B1 TYR 1281 H 0.32 0.44 -0.47 -0.55 8.29 8.02 1n82B1 TYR 1281 HA 0.10 0.06 0.67 -0.75 4.56 4.64 1n82B1 TYR 1281 HB2 0.16 0.10 0.09 -0.04 3.06 3.37 1n82B1 TYR 1281 HB3 0.11 -0.10 0.14 -0.04 2.98 3.09 1n82B1 TYR 1281 HD2 0.09 0.16 -0.01 -0.04 7.15 7.35 1n82B1 TYR 1281 HE2 0.04 -0.04 -0.03 -0.04 6.85 6.78 1n82B1 ARG 1282 H 0.17 0.53 -0.47 -0.55 8.46 8.13 1n82B1 ARG 1282 HA 0.31 0.11 0.49 -0.75 4.34 4.49 1n82B1 ARG 1282 HB2 0.06 0.08 0.21 -0.04 1.90 2.21 1n82B1 ARG 1282 HB3 0.13 0.01 0.23 -0.04 1.80 2.13 1n82B1 ARG 1282 HG2 0.07 0.06 0.08 -0.04 1.67 1.83 1n82B1 ARG 1282 HG3 0.06 -0.06 -0.09 -0.04 1.67 1.54 1n82B1 ARG 1282 HD2 0.04 -0.01 0.05 -0.04 3.22 3.27 1n82B1 ARG 1282 HD3 0.03 -0.11 0.03 -0.04 3.22 3.13 1n82B1 ASP 1283 H 0.10 0.06 -0.35 -0.55 8.40 7.67 1n82B1 ASP 1283 HA 0.08 0.11 0.41 -0.75 4.63 4.48 1n82B1 ASP 1283 HB2 0.08 -0.04 0.05 -0.04 2.71 2.75 1n82B1 ASP 1283 HB3 0.07 -0.01 0.01 -0.04 2.70 2.73 1n82B1 VAL 1284 H 0.18 0.41 -0.26 -0.55 8.24 8.02 1n82B1 VAL 1284 HA 0.11 0.20 0.86 -0.75 4.13 4.55 1n82B1 VAL 1284 HB 0.11 -0.03 0.13 -0.04 2.12 2.29 1n82B1 VAL 1284 HG13 0.12 -0.02 -0.11 -0.04 0.97 0.92 1n82B1 VAL 1284 HG23 0.22 -0.03 0.00 -0.04 0.95 1.11 1n82B1 ILE 1285 H 0.18 0.38 0.05 -0.55 8.25 8.32 1n82B1 ILE 1285 HA 0.08 0.14 0.99 -0.75 4.18 4.63 1n82B1 ILE 1285 HB 0.17 0.14 0.06 -0.04 1.89 2.21 1n82B1 ILE 1285 HG12 -0.08 -0.09 -0.11 -0.04 1.49 1.17 1n82B1 ILE 1285 HG13 0.10 0.01 -0.13 -0.04 1.21 1.15 1n82B1 ILE 1285 HG23 -0.37 -0.05 -0.21 -0.04 0.93 0.26 1n82B1 ILE 1285 HD13 -0.08 -0.00 -0.06 -0.04 0.88 0.69 1n82B1 GLN 1286 H 0.17 0.47 0.36 -0.55 8.47 8.93 1n82B1 GLN 1286 HA 0.18 0.45 1.05 -0.75 4.36 5.29 1n82B1 GLN 1286 HB2 0.31 -0.06 0.04 -0.04 2.15 2.40 1n82B1 GLN 1286 HB3 0.19 0.00 0.10 -0.04 2.02 2.27 1n82B1 GLN 1286 HG2 0.18 -0.06 -0.03 -0.04 2.40 2.45 1n82B1 GLN 1286 HG3 0.15 0.00 -0.11 -0.04 2.39 2.39 1n82B1 GLN 1286 HE21 0.11 0.05 -0.15 -0.04 6.97 6.94 1n82B1 GLN 1286 HE22 0.11 0.10 -0.22 -0.04 7.69 7.65 1n82B1 SER 1287 H -0.10 0.21 0.20 -0.55 8.46 8.24 1n82B1 SER 1287 HA -0.03 0.19 0.60 -0.75 4.49 4.49 1n82B1 SER 1287 HB2 -0.35 0.00 -0.17 -0.04 3.95 3.38 1n82B1 SER 1287 HB3 -1.12 0.00 -0.08 -0.04 3.93 2.69 1n82B1 VAL 1288 H -0.11 0.82 0.08 -0.55 8.24 8.48 1n82B1 VAL 1288 HA -0.45 0.11 0.91 -0.75 4.13 3.95 1n82B1 VAL 1288 HB -0.26 0.10 0.13 -0.04 2.12 2.04 1n82B1 VAL 1288 HG13 -0.45 -0.04 -0.19 -0.04 0.97 0.25 1n82B1 VAL 1288 HG23 -1.28 -0.01 -0.18 -0.04 0.95 -0.56 1n82B1 THR 1289 H -0.25 0.86 0.14 -0.55 8.28 8.49 1n82B1 THR 1289 HA 0.06 0.06 0.87 -0.75 4.39 4.64 1n82B1 THR 1289 HB -0.08 0.06 -0.02 -0.04 4.32 4.23 1n82B1 THR 1289 HG23 0.11 -0.04 -0.47 -0.04 1.22 0.78 1n82B1 PHE 1290 H 0.42 0.65 0.18 -0.55 8.34 9.04 1n82B1 PHE 1290 HA 0.11 0.14 0.77 -0.75 4.62 4.89 1n82B1 PHE 1290 HB2 0.10 0.20 0.23 -0.04 3.15 3.63 1n82B1 PHE 1290 HB3 0.16 -0.06 -0.06 -0.04 3.06 3.06 1n82B1 PHE 1290 HD2 0.17 0.12 0.01 -0.04 7.28 7.54 1n82B1 PHE 1290 HE2 0.13 0.01 -0.07 -0.04 7.38 7.41 1n82B1 PHE 1290 HZ 0.06 0.03 -0.07 -0.04 7.32 7.30 1n82B1 TRP 1291 H 0.44 0.66 -0.18 -0.55 7.97 8.35 1n82B1 TRP 1291 HA 0.01 0.06 0.53 -0.75 4.62 4.47 1n82B1 TRP 1291 HB2 0.06 0.21 -0.11 -0.04 3.23 3.35 1n82B1 TRP 1291 HB3 0.29 -0.09 0.12 -0.04 3.23 3.51 1n82B1 TRP 1291 HD1 -0.73 -0.12 0.02 -0.04 7.22 6.35 1n82B1 TRP 1291 HE1 -0.50 -0.01 -0.03 -0.04 10.20 9.62 1n82B1 TRP 1291 HE3 -0.17 0.08 -0.16 -0.04 7.59 7.29 1n82B1 TRP 1291 HZ2 -0.24 0.16 0.03 -0.04 7.44 7.35 1n82B1 TRP 1291 HZ3 -0.34 0.08 -0.15 -0.04 7.13 6.68 1n82B1 TRP 1291 HH2 -0.61 0.08 -0.15 -0.04 7.19 6.46 1n82B1 GLY 1292 H 0.05 0.48 -0.02 -0.55 8.43 8.39 1n82B1 GLY 1292 HA2 -0.05 0.16 0.35 -0.51 4.01 3.97 1n82B1 GLY 1292 HA3 0.12 0.16 0.70 -0.51 4.01 4.47 1n82B1 ILE 1293 H 0.03 -0.00 0.23 -0.55 8.25 7.95 1n82B1 ILE 1293 HA -0.05 0.18 0.59 -0.75 4.18 4.14 1n82B1 ILE 1293 HB -0.06 0.11 -0.09 -0.04 1.89 1.80 1n82B1 ILE 1293 HG12 -0.25 -0.05 -0.12 -0.04 1.49 1.03 1n82B1 ILE 1293 HG13 -0.05 -0.01 0.10 -0.04 1.21 1.20 1n82B1 ILE 1293 HG23 -0.17 -0.01 -0.06 -0.04 0.93 0.65 1n82B1 ILE 1293 HD13 -0.11 0.02 -0.18 -0.04 0.88 0.58 1n82B1 ALA 1294 H 0.02 0.12 0.26 -0.55 8.40 8.26 1n82B1 ALA 1294 HA 0.13 0.22 0.92 -0.75 4.34 4.85 1n82B1 ALA 1294 HB3 -0.02 0.07 -0.10 -0.04 1.41 1.33 1n82B1 ASP 1295 H 0.17 0.58 0.07 -0.55 8.40 8.67 1n82B1 ASP 1295 HA 0.12 0.07 0.09 -0.75 4.63 4.15 1n82B1 ASP 1295 HB2 0.24 -0.15 0.03 -0.04 2.71 2.79 1n82B1 ASP 1295 HB3 0.23 0.11 0.16 -0.04 2.70 3.16 1n82B1 ASP 1296 H 0.16 0.09 -0.52 -0.55 8.40 7.58 1n82B1 ASP 1296 HA 0.09 0.14 0.76 -0.75 4.63 4.87 1n82B1 ASP 1296 HB2 0.10 0.01 0.16 -0.04 2.71 2.94 1n82B1 ASP 1296 HB3 0.12 0.06 0.19 -0.04 2.70 3.03 1n82B1 HIS 1297 H 0.14 0.53 -0.13 -0.55 8.41 8.40 1n82B1 HIS 1297 HA 0.03 0.13 0.61 -0.75 4.63 4.65 1n82B1 HIS 1297 HB2 0.01 0.08 -0.11 -0.04 3.26 3.21 1n82B1 HIS 1297 HB3 0.00 -0.06 0.09 -0.04 3.20 3.18 1n82B1 HIS 1297 HD2 -0.03 0.01 -0.22 -0.04 6.97 6.69 1n82B1 HIS 1297 HE1 0.02 -0.00 -0.09 -0.04 7.75 7.63 1n82B1 THR 1298 H -0.25 0.31 0.07 -0.55 8.28 7.85 1n82B1 THR 1298 HA 0.09 0.20 0.55 -0.75 4.39 4.48 1n82B1 THR 1298 HB 0.11 0.19 -0.05 -0.04 4.32 4.54 1n82B1 THR 1298 HG23 -0.07 -0.02 -0.14 -0.04 1.22 0.95 1n82B1 TRP 1299 H 0.57 0.30 0.12 -0.55 7.97 8.40 1n82B1 TRP 1299 HA -0.01 0.09 0.48 -0.75 4.62 4.42 1n82B1 TRP 1299 HB2 0.12 0.03 0.07 -0.04 3.23 3.41 1n82B1 TRP 1299 HB3 0.18 0.03 0.10 -0.04 3.23 3.50 1n82B1 TRP 1299 HD1 0.34 0.02 0.11 -0.04 7.22 7.65 1n82B1 TRP 1299 HE1 0.22 0.06 -0.02 -0.04 10.20 10.41 1n82B1 TRP 1299 HE3 -0.05 -0.01 -0.08 -0.04 7.59 7.41 1n82B1 TRP 1299 HZ2 -1.04 -0.01 -0.04 -0.04 7.44 6.31 1n82B1 TRP 1299 HZ3 -0.86 -0.00 -0.07 -0.04 7.13 6.16 1n82B1 TRP 1299 HH2 -0.49 -0.03 -0.06 -0.04 7.19 6.58 1n82B1 LEU 1300 H -0.22 0.06 -0.34 -0.55 8.37 7.32 1n82B1 LEU 1300 HA -0.61 0.26 0.56 -0.75 4.35 3.81 1n82B1 LEU 1300 HB2 -0.17 -0.06 -0.03 -0.04 1.64 1.34 1n82B1 LEU 1300 HB3 -0.21 0.07 0.11 -0.04 1.64 1.57 1n82B1 LEU 1300 HG -0.67 -0.07 -0.01 -0.04 1.64 0.84 1n82B1 LEU 1300 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.91 1n82B1 LEU 1300 HD23 -0.79 0.02 -0.03 -0.04 0.89 0.04 1n82B1 ASP 1301 H -0.13 0.36 -0.40 -0.55 8.40 7.68 1n82B1 ASP 1301 HA -0.20 0.28 0.68 -0.75 4.63 4.62 1n82B1 ASP 1301 HB2 -0.12 0.07 0.07 -0.04 2.71 2.70 1n82B1 ASP 1301 HB3 -0.14 -0.03 -0.03 -0.04 2.70 2.47 1n82B1 ASN 1302 H -0.06 0.30 -0.25 -0.55 8.53 7.97 1n82B1 ASN 1302 HA -0.09 0.21 0.87 -0.75 4.76 5.00 1n82B1 ASN 1302 HB2 0.09 0.03 0.00 -0.04 2.88 2.96 1n82B1 ASN 1302 HB3 0.17 -0.04 0.11 -0.04 2.79 2.99 1n82B1 ASN 1302 HD21 -0.06 0.03 -0.11 -0.04 7.03 6.85 1n82B1 ASN 1302 HD22 0.01 -0.01 -0.10 -0.04 7.74 7.60 1n82B1 PHE 1303 H -0.08 0.24 0.05 -0.55 8.34 8.00 1n82B1 PHE 1303 HA -0.06 0.12 0.63 -0.75 4.62 4.56 1n82B1 PHE 1303 HB2 0.05 0.02 -0.10 -0.04 3.15 3.08 1n82B1 PHE 1303 HB3 -0.41 0.01 -0.01 -0.04 3.06 2.61 1n82B1 PHE 1303 HD2 -0.44 0.00 -0.10 -0.04 7.28 6.70 1n82B1 PHE 1303 HE2 0.08 -0.02 -0.04 -0.04 7.38 7.35 1n82B1 PHE 1303 HZ 0.33 -0.03 -0.03 -0.04 7.32 7.54 1n82B1 PRO 1304 HA -0.86 0.04 0.31 -0.51 4.44 3.42 1n82B1 PRO 1304 HB2 -0.51 0.03 0.02 -0.04 2.28 1.78 1n82B1 PRO 1304 HB3 -1.03 -0.04 0.08 -0.04 2.02 0.99 1n82B1 PRO 1304 HG2 -0.44 0.09 -0.08 -0.04 2.03 1.56 1n82B1 PRO 1304 HG3 -0.59 0.09 0.05 -0.04 2.03 1.54 1n82B1 PRO 1304 HD2 -0.35 0.16 0.27 -0.04 3.68 3.72 1n82B1 PRO 1304 HD3 -0.46 0.02 0.15 -0.04 3.65 3.33 1n82B1 VAL 1305 H -0.26 0.22 -0.49 -0.55 8.24 7.16 1n82B1 VAL 1305 HA -0.11 0.13 0.88 -0.75 4.13 4.28 1n82B1 VAL 1305 HB -0.26 0.03 -0.06 -0.04 2.12 1.79 1n82B1 VAL 1305 HG13 -0.13 0.02 -0.24 -0.04 0.97 0.58 1n82B1 VAL 1305 HG23 -0.25 0.01 -0.20 -0.04 0.95 0.47 1n82B1 HIS 1306 H 0.06 0.12 0.04 -0.55 8.41 8.09 1n82B1 HIS 1306 HA -0.02 0.02 0.50 -0.75 4.63 4.37 1n82B1 HIS 1306 HB2 -0.00 0.02 0.12 -0.04 3.26 3.37 1n82B1 HIS 1306 HB3 -0.02 -0.02 0.11 -0.04 3.20 3.22 1n82B1 HIS 1306 HD2 0.03 0.02 0.06 -0.04 6.97 7.03 1n82B1 HIS 1306 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 1n82B1 GLY 1307 H -0.44 0.07 0.32 -0.55 8.43 7.83 1n82B1 GLY 1307 HA2 -0.27 -0.02 0.35 -0.51 4.01 3.56 1n82B1 GLY 1307 HA3 -0.26 -0.03 0.44 -0.51 4.01 3.65 1n82B1 ARG 1308 H -0.17 0.53 -0.17 -0.55 8.46 8.10 1n82B1 ARG 1308 HA -0.12 0.11 0.85 -0.75 4.34 4.43 1n82B1 ARG 1308 HB2 -0.17 -0.03 -0.06 -0.04 1.90 1.59 1n82B1 ARG 1308 HB3 -0.22 0.03 -0.04 -0.04 1.80 1.53 1n82B1 ARG 1308 HG2 -0.26 0.05 -0.59 -0.04 1.67 0.83 1n82B1 ARG 1308 HG3 -0.18 -0.04 -0.07 -0.04 1.67 1.33 1n82B1 ARG 1308 HD2 -1.06 -0.06 -0.05 -0.04 3.22 2.00 1n82B1 ARG 1308 HD3 -0.46 0.06 -0.10 -0.04 3.22 2.68 1n82B1 LYS 1309 H -0.13 0.13 0.09 -0.55 8.42 7.96 1n82B1 LYS 1309 HA -0.33 -0.00 0.36 -0.75 4.32 3.59 1n82B1 LYS 1309 HB2 -0.14 0.00 0.09 -0.04 1.87 1.78 1n82B1 LYS 1309 HB3 -0.21 0.02 0.05 -0.04 1.79 1.62 1n82B1 LYS 1309 HG2 -0.16 -0.03 -0.07 -0.04 1.46 1.16 1n82B1 LYS 1309 HG3 -0.98 0.13 -0.01 -0.04 1.46 0.55 1n82B1 LYS 1309 HD2 -0.18 -0.04 0.05 -0.04 1.69 1.48 1n82B1 LYS 1309 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.61 1n82B1 LYS 1309 HE2 -0.01 -0.04 0.06 -0.04 2.99 2.96 1n82B1 LYS 1309 HE3 0.01 -0.10 0.04 -0.04 2.99 2.90 1n82B1 ASN 1310 H -0.56 0.14 0.18 -0.55 8.53 7.74 1n82B1 ASN 1310 HA -0.63 0.14 0.66 -0.75 4.76 4.17 1n82B1 ASN 1310 HB2 -0.15 0.34 -0.20 -0.04 2.88 2.84 1n82B1 ASN 1310 HB3 -0.16 -0.11 -0.13 -0.04 2.79 2.35 1n82B1 ASN 1310 HD21 0.24 -0.19 0.08 -0.04 7.03 7.11 1n82B1 ASN 1310 HD22 0.05 0.29 0.02 -0.04 7.74 8.06 1n82B1 TRP 1311 H 0.15 0.07 -0.05 -0.55 7.97 7.60 1n82B1 TRP 1311 HA 0.08 0.18 0.83 -0.75 4.62 4.96 1n82B1 TRP 1311 HB2 0.03 -0.04 0.12 -0.04 3.23 3.30 1n82B1 TRP 1311 HB3 0.06 -0.01 0.12 -0.04 3.23 3.36 1n82B1 TRP 1311 HD1 0.06 -0.09 0.01 -0.04 7.22 7.16 1n82B1 TRP 1311 HE1 0.05 0.04 -0.06 -0.04 10.20 10.18 1n82B1 TRP 1311 HE3 -0.05 -0.09 -0.09 -0.04 7.59 7.33 1n82B1 TRP 1311 HZ2 0.06 0.19 -0.45 -0.04 7.44 7.20 1n82B1 TRP 1311 HZ3 0.06 -0.02 -0.19 -0.04 7.13 6.94 1n82B1 TRP 1311 HH2 0.12 0.16 -0.48 -0.04 7.19 6.95 1n82B1 PRO 1312 HA 0.26 0.43 0.48 -0.51 4.44 5.10 1n82B1 PRO 1312 HB2 0.28 0.03 -0.13 -0.04 2.28 2.42 1n82B1 PRO 1312 HB3 0.21 0.00 -0.23 -0.04 2.02 1.96 1n82B1 PRO 1312 HG2 0.12 0.01 -0.10 -0.04 2.03 2.02 1n82B1 PRO 1312 HG3 0.06 -0.05 -0.12 -0.04 2.03 1.89 1n82B1 PRO 1312 HD2 0.15 0.13 -0.06 -0.04 3.68 3.85 1n82B1 PRO 1312 HD3 0.02 0.26 -0.43 -0.04 3.65 3.45 1n82B1 LEU 1313 H 0.23 0.06 -0.29 -0.55 8.37 7.82 1n82B1 LEU 1313 HA 0.28 0.24 0.65 -0.75 4.35 4.76 1n82B1 LEU 1313 HB2 0.14 -0.03 -0.23 -0.04 1.64 1.47 1n82B1 LEU 1313 HB3 0.05 0.05 -0.15 -0.04 1.64 1.55 1n82B1 LEU 1313 HG 0.25 -0.17 -0.47 -0.04 1.64 1.21 1n82B1 LEU 1313 HD13 0.17 -0.02 -0.32 -0.04 0.93 0.72 1n82B1 LEU 1313 HD23 0.34 0.06 -0.34 -0.04 0.89 0.91 1n82B1 LEU 1314 H -0.24 0.24 0.08 -0.55 8.37 7.90 1n82B1 LEU 1314 HA -0.31 0.09 0.43 -0.75 4.35 3.80 1n82B1 LEU 1314 HB2 -0.71 0.10 0.06 -0.04 1.64 1.05 1n82B1 LEU 1314 HB3 -0.62 -0.05 0.06 -0.04 1.64 0.99 1n82B1 LEU 1314 HG -0.70 -0.01 -0.02 -0.04 1.64 0.86 1n82B1 LEU 1314 HD13 -0.47 0.03 -0.02 -0.04 0.93 0.43 1n82B1 LEU 1314 HD23 -0.84 0.01 -0.29 -0.04 0.89 -0.27 1n82B1 PHE 1315 H 0.03 0.19 0.03 -0.55 8.34 8.04 1n82B1 PHE 1315 HA -0.10 0.24 0.91 -0.75 4.62 4.91 1n82B1 PHE 1315 HB2 -0.13 -0.01 0.08 -0.04 3.15 3.04 1n82B1 PHE 1315 HB3 -0.10 -0.02 -0.17 -0.04 3.06 2.72 1n82B1 PHE 1315 HD2 -0.30 0.11 -0.24 -0.04 7.28 6.82 1n82B1 PHE 1315 HE2 -0.66 0.04 -0.04 -0.04 7.38 6.68 1n82B1 PHE 1315 HZ -1.33 0.06 -0.03 -0.04 7.32 5.98 1n82B1 ASP 1316 H 0.16 0.64 0.19 -0.55 8.40 8.84 1n82B1 ASP 1316 HA 0.18 0.15 0.51 -0.75 4.63 4.71 1n82B1 ASP 1316 HB2 0.12 -0.03 0.17 -0.04 2.71 2.93 1n82B1 ASP 1316 HB3 0.10 0.12 0.03 -0.04 2.70 2.90 1n82B1 GLU 1317 H 0.17 0.25 0.13 -0.55 8.60 8.61 1n82B1 GLU 1317 HA 0.17 -0.03 0.32 -0.75 4.29 3.99 1n82B1 GLU 1317 HB2 0.12 0.01 0.07 -0.04 2.09 2.25 1n82B1 GLU 1317 HB3 0.09 0.09 0.06 -0.04 1.99 2.19 1n82B1 GLU 1317 HG2 0.14 0.11 -0.23 -0.04 2.34 2.32 1n82B1 GLU 1317 HG3 0.24 -0.13 -0.10 -0.04 2.34 2.31 1n82B1 GLN 1318 H 0.09 -0.02 -0.34 -0.55 8.47 7.65 1n82B1 GLN 1318 HA -0.10 0.25 0.72 -0.75 4.36 4.47 1n82B1 GLN 1318 HB2 0.04 -0.09 0.02 -0.04 2.15 2.09 1n82B1 GLN 1318 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 1n82B1 GLN 1318 HG2 0.01 0.04 0.01 -0.04 2.40 2.41 1n82B1 GLN 1318 HG3 -0.02 0.09 -0.00 -0.04 2.39 2.41 1n82B1 GLN 1318 HE21 0.05 -0.00 -0.07 -0.04 6.97 6.91 1n82B1 GLN 1318 HE22 0.01 0.09 -0.11 -0.04 7.69 7.64 1n82B1 HIS 1319 H 0.25 0.45 -0.48 -0.55 8.41 8.08 1n82B1 HIS 1319 HA -0.02 0.01 0.18 -0.75 4.63 4.05 1n82B1 HIS 1319 HB2 -0.05 0.24 0.02 -0.04 3.26 3.43 1n82B1 HIS 1319 HB3 -0.16 -0.03 0.16 -0.04 3.20 3.13 1n82B1 HIS 1319 HD2 -0.00 0.03 -0.13 -0.04 6.97 6.83 1n82B1 HIS 1319 HE1 -0.06 0.47 0.15 -0.04 7.75 8.26 1n82B1 LYS 1320 H 0.13 -0.15 -0.35 -0.55 8.42 7.49 1n82B1 LYS 1320 HA 0.09 0.30 0.76 -0.75 4.32 4.72 1n82B1 LYS 1320 HB2 0.08 0.00 -0.04 -0.04 1.87 1.87 1n82B1 LYS 1320 HB3 0.08 0.00 0.02 -0.04 1.79 1.85 1n82B1 LYS 1320 HG2 0.06 0.01 -0.27 -0.04 1.46 1.21 1n82B1 LYS 1320 HG3 0.05 0.00 -0.05 -0.04 1.46 1.42 1n82B1 LYS 1320 HD2 0.06 0.02 0.00 -0.04 1.69 1.74 1n82B1 LYS 1320 HD3 0.05 0.00 -0.12 -0.04 1.68 1.57 1n82B1 LYS 1320 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1n82B1 LYS 1320 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1n82B1 PRO 1321 HA -0.46 0.08 0.60 -0.51 4.44 4.14 1n82B1 PRO 1321 HB2 -0.69 0.04 0.02 -0.04 2.28 1.62 1n82B1 PRO 1321 HB3 -1.41 0.06 0.10 -0.04 2.02 0.73 1n82B1 PRO 1321 HG2 0.30 0.00 0.11 -0.04 2.03 2.40 1n82B1 PRO 1321 HG3 -0.06 0.09 0.09 -0.04 2.03 2.11 1n82B1 PRO 1321 HD2 0.09 0.06 0.21 -0.04 3.68 4.00 1n82B1 PRO 1321 HD3 0.00 0.21 0.22 -0.04 3.65 4.03 1n82B1 LYS 1322 H -0.21 0.62 0.45 -0.55 8.42 8.73 1n82B1 LYS 1322 HA 0.08 0.18 0.75 -0.75 4.32 4.57 1n82B1 LYS 1322 HB2 -0.04 0.07 0.10 -0.04 1.87 1.96 1n82B1 LYS 1322 HB3 0.05 -0.05 0.13 -0.04 1.79 1.88 1n82B1 LYS 1322 HG2 0.06 -0.03 -0.05 -0.04 1.46 1.40 1n82B1 LYS 1322 HG3 0.02 -0.02 -0.13 -0.04 1.46 1.30 1n82B1 LYS 1322 HD2 0.12 -0.13 -0.50 -0.04 1.69 1.14 1n82B1 LYS 1322 HD3 0.03 0.11 -0.55 -0.04 1.68 1.22 1n82B1 LYS 1322 HE2 0.10 -0.07 -0.03 -0.04 2.99 2.94 1n82B1 LYS 1322 HE3 0.12 -0.08 -0.05 -0.04 2.99 2.93 1n82B1 PRO 1323 HA 0.29 0.10 0.53 -0.51 4.44 4.85 1n82B1 PRO 1323 HB2 0.10 0.05 0.07 -0.04 2.28 2.46 1n82B1 PRO 1323 HB3 0.11 0.05 0.08 -0.04 2.02 2.22 1n82B1 PRO 1323 HG2 0.07 0.02 0.04 -0.04 2.03 2.11 1n82B1 PRO 1323 HG3 0.11 0.09 0.07 -0.04 2.03 2.26 1n82B1 PRO 1323 HD2 0.08 0.08 0.21 -0.04 3.68 4.00 1n82B1 PRO 1323 HD3 0.10 0.19 0.19 -0.04 3.65 4.09 1n82B1 ALA 1324 H 0.08 0.13 -0.25 -0.55 8.40 7.81 1n82B1 ALA 1324 HA 0.12 0.06 0.38 -0.75 4.34 4.15 1n82B1 ALA 1324 HB3 0.04 0.03 -0.07 -0.04 1.41 1.37 1n82B1 PHE 1325 H -0.09 0.27 -0.20 -0.55 8.34 7.77 1n82B1 PHE 1325 HA -0.53 0.02 0.44 -0.75 4.62 3.80 1n82B1 PHE 1325 HB2 -0.89 0.08 0.18 -0.04 3.15 2.48 1n82B1 PHE 1325 HB3 -0.77 0.13 0.16 -0.04 3.06 2.54 1n82B1 PHE 1325 HD2 -1.87 -0.04 -0.10 -0.04 7.28 5.23 1n82B1 PHE 1325 HE2 -1.03 -0.00 -0.02 -0.04 7.38 6.28 1n82B1 PHE 1325 HZ -0.21 0.31 0.00 -0.04 7.32 7.38 1n82B1 TRP 1326 H 0.04 0.29 -0.13 -0.55 7.97 7.62 1n82B1 TRP 1326 HA -0.09 0.07 0.37 -0.75 4.62 4.22 1n82B1 TRP 1326 HB2 0.05 0.03 0.13 -0.04 3.23 3.39 1n82B1 TRP 1326 HB3 0.03 0.00 0.00 -0.04 3.23 3.22 1n82B1 TRP 1326 HD1 0.08 -0.01 -0.18 -0.04 7.22 7.06 1n82B1 TRP 1326 HE1 0.05 0.03 -0.07 -0.04 10.20 10.16 1n82B1 TRP 1326 HE3 0.05 0.01 0.00 -0.04 7.59 7.61 1n82B1 TRP 1326 HZ2 0.06 0.00 0.00 -0.04 7.44 7.46 1n82B1 TRP 1326 HZ3 0.13 0.04 0.00 -0.04 7.13 7.26 1n82B1 TRP 1326 HH2 0.15 0.04 0.03 -0.04 7.19 7.37 1n82B1 ARG 1327 H 0.14 0.51 -0.12 -0.55 8.46 8.44 1n82B1 ARG 1327 HA 0.12 0.08 0.51 -0.75 4.34 4.29 1n82B1 ARG 1327 HB2 0.13 0.09 0.08 -0.04 1.90 2.16 1n82B1 ARG 1327 HB3 0.12 -0.05 0.04 -0.04 1.80 1.86 1n82B1 ARG 1327 HG2 0.14 0.17 -0.01 -0.04 1.67 1.93 1n82B1 ARG 1327 HG3 0.11 -0.10 -0.22 -0.04 1.67 1.43 1n82B1 ARG 1327 HD2 0.14 0.01 -0.21 -0.04 3.22 3.11 1n82B1 ARG 1327 HD3 0.10 -0.05 -0.07 -0.04 3.22 3.16 1n82B1 ALA 1328 H -0.07 0.57 -0.20 -0.55 8.40 8.15 1n82B1 ALA 1328 HA 0.12 0.03 0.40 -0.75 4.34 4.14 1n82B1 ALA 1328 HB3 -0.39 0.00 0.08 -0.04 1.41 1.06 1n82B1 VAL 1329 H -0.34 0.55 -0.17 -0.55 8.24 7.73 1n82B1 VAL 1329 HA -0.24 0.10 0.39 -0.75 4.13 3.62 1n82B1 VAL 1329 HB -0.29 -0.03 0.10 -0.04 2.12 1.86 1n82B1 VAL 1329 HG13 -0.82 0.02 -0.03 -0.04 0.97 0.09 1n82B1 VAL 1329 HG23 -0.31 0.03 -0.06 -0.04 0.95 0.57 1n82B1 SER 1330 H 0.02 0.29 -0.70 -0.55 8.46 7.53 1n82B1 SER 1330 HA 0.04 0.04 0.45 -0.75 4.49 4.27 1n82B1 SER 1330 HB2 0.07 -0.11 0.09 -0.04 3.95 3.96 1n82B1 SER 1330 HB3 0.10 0.21 0.14 -0.04 3.93 4.35 1n82B1 VAL 1331 H 0.09 0.32 -0.47 -0.55 8.24 7.63 1n82B1 VAL 1331 HA 0.09 0.05 0.05 -0.75 4.13 3.56 1n82B1 VAL 1331 HB 0.18 -0.07 -0.00 -0.04 2.12 2.19 1n82B1 VAL 1331 HG13 0.20 0.01 0.02 -0.04 0.97 1.16 1n82B1 VAL 1331 HG23 0.37 0.05 -0.09 -0.04 0.95 1.24