============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 14 0.840 13.376 32.427 11.078 -99.200 -91.000 TYR 18 0.840 14.790 37.588 9.245 -99.200 -91.000 PHE 29 1.000 12.086 19.594 0.258 -99.200 -91.000 PHE 31 1.000 18.579 20.319 9.608 -99.200 -91.000 TRP 33 1.040 14.737 25.416 4.668 -99.200 -91.000 TRP6 33 1.020 12.726 24.712 3.652 -99.200 -91.000 PHE 48 1.000 15.291 27.323 10.041 -99.200 -91.000 TRP 59 1.040 27.515 23.070 22.628 -99.200 -91.000 TRP6 59 1.020 25.639 24.415 22.085 -99.200 -91.000 HIS 80 0.900 37.521 40.298 2.771 -99.200 -91.000 PHE 90 1.000 16.220 36.751 15.266 -99.200 -91.000 PHE 95 1.000 15.835 23.075 15.286 -99.200 -91.000 PHE 96 1.000 22.534 28.778 18.966 -99.200 -91.000 HIS 103 0.900 27.059 37.839 -3.195 -99.200 -91.000 PHE 110 1.000 28.818 20.287 -7.719 -99.200 -91.000 PHE 112 1.000 29.730 30.388 -12.796 -99.200 -91.000 HIS 116 0.900 29.130 21.486 -18.536 -99.200 -91.000 TYR 126 0.840 35.862 40.680 -10.396 -99.200 -91.000 PHE 128 1.000 42.543 31.296 -6.887 -99.200 -91.000 TYR 137 0.840 38.864 39.678 7.560 -99.200 -91.000 HIS 145 0.900 35.558 27.789 4.838 -99.200 -91.000 PHE 159 1.000 30.284 37.782 -14.485 -99.200 -91.000 PHE 166 1.000 33.340 31.620 7.332 -99.200 -91.000 TYR 171 0.840 39.351 31.818 16.426 -99.200 -91.000 PHE 178 1.000 43.452 22.932 13.399 -99.200 -91.000 TYR 179 0.840 47.355 15.717 16.753 -99.200 -91.000 PHE 181 1.000 40.479 16.952 5.236 -99.200 -91.000 TYR 187 0.840 37.564 20.889 -3.270 -99.200 -91.000 TYR 198 0.840 44.730 19.642 9.191 -99.200 -91.000 TRP 206 1.040 45.687 19.600 -2.261 -99.200 -91.000 TRP6 206 1.020 47.391 18.595 -3.561 -99.200 -91.000 TYR 213 0.840 42.850 20.826 -12.841 -99.200 -91.000 PHE 217 1.000 42.872 23.714 -16.557 -99.200 -91.000 PHE 222 1.000 45.446 15.789 -8.252 -99.200 -91.000 HIS 234 0.900 48.510 13.887 -17.404 -99.200 -91.000 TYR 237 0.840 38.414 23.476 -20.654 -99.200 -91.000 TRP 269 1.040 45.763 33.404 -14.275 -99.200 -91.000 TRP6 269 1.020 43.912 32.817 -12.913 -99.200 -91.000 TYR 279 0.840 34.907 39.178 -18.989 -99.200 -91.000 TRP 281 1.040 24.278 35.557 -14.602 -99.200 -91.000 TRP6 281 1.020 25.798 34.667 -13.018 -99.200 -91.000 PHE 285 1.000 24.817 29.915 -14.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dlsA1 ALA 982 HA 0.02 -0.10 0.21 -0.75 4.34 3.71 3dlsA1 ALA 982 HB3 0.01 -0.00 -0.01 -0.04 1.41 1.37 3dlsA1 VAL 983 H 0.01 0.07 0.06 -0.55 8.24 7.84 3dlsA1 VAL 983 HA 0.03 0.03 0.41 -0.75 4.13 3.85 3dlsA1 VAL 983 HB -0.01 -0.04 0.08 -0.04 2.12 2.11 3dlsA1 VAL 983 HG13 -0.00 0.05 -0.04 -0.04 0.97 0.95 3dlsA1 VAL 983 HG23 0.01 0.00 0.06 -0.04 0.95 0.98 3dlsA1 GLU 984 H 0.05 0.12 0.22 -0.55 8.60 8.44 3dlsA1 GLU 984 HA 0.02 0.13 0.73 -0.75 4.29 4.41 3dlsA1 GLU 984 HB2 0.08 -0.02 0.12 -0.04 2.09 2.22 3dlsA1 GLU 984 HB3 0.06 -0.06 -0.02 -0.04 1.99 1.93 3dlsA1 GLU 984 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 3dlsA1 GLU 984 HG3 0.04 0.16 0.00 -0.04 2.34 2.49 3dlsA1 LEU 985 H 0.00 0.21 0.08 -0.55 8.37 8.11 3dlsA1 LEU 985 HA -0.06 0.15 0.78 -0.75 4.35 4.47 3dlsA1 LEU 985 HB2 -0.03 0.04 0.18 -0.04 1.64 1.79 3dlsA1 LEU 985 HB3 -0.05 -0.06 0.13 -0.04 1.64 1.61 3dlsA1 LEU 985 HG -0.06 -0.03 -0.00 -0.04 1.64 1.51 3dlsA1 LEU 985 HD13 -0.05 0.05 -0.22 -0.04 0.93 0.67 3dlsA1 LEU 985 HD23 -0.03 0.02 0.00 -0.04 0.89 0.84 3dlsA1 GLU 986 H -0.08 0.31 0.01 -0.55 8.60 8.29 3dlsA1 GLU 986 HA -0.04 0.17 0.72 -0.75 4.29 4.38 3dlsA1 GLU 986 HB2 0.08 0.10 -0.02 -0.04 2.09 2.20 3dlsA1 GLU 986 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 3dlsA1 GLU 986 HG2 0.09 -0.05 -0.36 -0.04 2.34 1.98 3dlsA1 GLU 986 HG3 0.26 0.05 -0.10 -0.04 2.34 2.51 3dlsA1 GLY 987 H -0.18 0.17 -0.24 -0.55 8.43 7.63 3dlsA1 GLY 987 HA2 -0.45 0.11 0.33 -0.51 4.01 3.48 3dlsA1 GLY 987 HA3 -0.26 0.10 0.25 -0.51 4.01 3.59 3dlsA1 LEU 988 H -0.15 0.10 -0.20 -0.55 8.37 7.58 3dlsA1 LEU 988 HA -0.12 0.16 0.49 -0.75 4.35 4.13 3dlsA1 LEU 988 HB2 -0.06 -0.05 0.11 -0.04 1.64 1.60 3dlsA1 LEU 988 HB3 -0.05 0.05 -0.00 -0.04 1.64 1.59 3dlsA1 LEU 988 HG -0.08 -0.06 0.01 -0.04 1.64 1.47 3dlsA1 LEU 988 HD13 -0.04 0.02 0.01 -0.04 0.93 0.88 3dlsA1 LEU 988 HD23 -0.06 0.02 -0.04 -0.04 0.89 0.78 3dlsA1 ALA 989 H -0.09 0.10 -0.05 -0.55 8.40 7.82 3dlsA1 ALA 989 HA -0.00 0.08 0.40 -0.75 4.34 4.06 3dlsA1 ALA 989 HB3 0.10 0.02 0.06 -0.04 1.41 1.54 3dlsA1 ALA 990 H -0.48 0.38 -0.47 -0.55 8.40 7.28 3dlsA1 ALA 990 HA -1.12 -0.01 0.47 -0.75 4.34 2.93 3dlsA1 ALA 990 HB3 -1.26 0.01 -0.02 -0.04 1.41 0.09 3dlsA1 CYS 991 H -0.21 0.35 -0.29 -0.55 8.50 7.80 3dlsA1 CYS 991 HA 0.15 0.10 0.55 -0.75 4.58 4.63 3dlsA1 CYS 991 HB2 -0.07 0.12 0.13 -0.04 2.97 3.11 3dlsA1 CYS 991 HB3 0.17 -0.06 0.01 -0.04 2.97 3.05 3dlsA1 GLU 992 H -0.00 0.22 -0.04 -0.55 8.60 8.24 3dlsA1 GLU 992 HA 0.04 0.03 0.26 -0.75 4.29 3.86 3dlsA1 GLU 992 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 3dlsA1 GLU 992 HB3 -0.00 0.10 0.07 -0.04 1.99 2.11 3dlsA1 GLU 992 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.29 3dlsA1 GLU 992 HG3 0.05 0.02 -0.01 -0.04 2.34 2.35 3dlsA1 GLY 993 H 0.01 0.14 0.19 -0.55 8.43 8.23 3dlsA1 GLY 993 HA2 -0.00 0.06 0.34 -0.51 4.01 3.90 3dlsA1 GLY 993 HA3 0.02 0.14 0.71 -0.51 4.01 4.37 3dlsA1 GLU 994 H -0.04 0.23 0.21 -0.55 8.60 8.45 3dlsA1 GLU 994 HA -0.20 0.07 0.27 -0.75 4.29 3.68 3dlsA1 GLU 994 HB2 -0.08 0.03 0.19 -0.04 2.09 2.19 3dlsA1 GLU 994 HB3 -0.41 -0.00 0.09 -0.04 1.99 1.62 3dlsA1 GLU 994 HG2 -0.54 0.00 0.02 -0.04 2.34 1.77 3dlsA1 GLU 994 HG3 -0.14 0.01 0.08 -0.04 2.34 2.25 3dlsA1 TYR 995 H -0.05 0.14 -0.30 -0.55 8.29 7.53 3dlsA1 TYR 995 HA -0.33 0.03 0.46 -0.75 4.56 3.97 3dlsA1 TYR 995 HB2 0.26 -0.08 -0.01 -0.04 3.06 3.19 3dlsA1 TYR 995 HB3 0.09 0.19 -0.07 -0.04 2.98 3.15 3dlsA1 TYR 995 HD2 0.23 0.11 -0.08 -0.04 7.15 7.36 3dlsA1 TYR 995 HE2 -0.02 -0.04 -0.19 -0.04 6.85 6.57 3dlsA1 SER 996 H 0.04 0.27 -0.20 -0.55 8.46 8.02 3dlsA1 SER 996 HA -0.20 0.25 0.46 -0.75 4.49 4.25 3dlsA1 SER 996 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.97 3dlsA1 SER 996 HB3 -0.03 -0.04 0.01 -0.04 3.93 3.83 3dlsA1 GLN 997 H -0.16 0.22 -0.34 -0.55 8.47 7.64 3dlsA1 GLN 997 HA -0.10 0.07 0.53 -0.75 4.36 4.10 3dlsA1 GLN 997 HB2 -0.16 0.08 0.02 -0.04 2.15 2.05 3dlsA1 GLN 997 HB3 -0.10 -0.03 0.07 -0.04 2.02 1.91 3dlsA1 GLN 997 HG2 -0.11 0.21 -0.01 -0.04 2.40 2.45 3dlsA1 GLN 997 HG3 -0.10 -0.07 -0.05 -0.04 2.39 2.13 3dlsA1 GLN 997 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.86 3dlsA1 GLN 997 HE22 -0.04 -0.03 -0.05 -0.04 7.69 7.52 3dlsA1 LYS 998 H -0.27 0.31 -0.28 -0.55 8.42 7.63 3dlsA1 LYS 998 HA -0.27 0.07 0.73 -0.75 4.32 4.10 3dlsA1 LYS 998 HB2 -0.25 0.05 0.05 -0.04 1.87 1.69 3dlsA1 LYS 998 HB3 -0.40 0.06 0.09 -0.04 1.79 1.49 3dlsA1 LYS 998 HG2 -0.88 -0.09 -0.03 -0.04 1.46 0.41 3dlsA1 LYS 998 HG3 -0.27 -0.03 0.06 -0.04 1.46 1.17 3dlsA1 LYS 998 HD2 0.09 0.02 -0.02 -0.04 1.69 1.75 3dlsA1 LYS 998 HD3 0.37 -0.01 -0.05 -0.04 1.68 1.96 3dlsA1 LYS 998 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 3dlsA1 LYS 998 HE3 0.16 0.05 -0.03 -0.04 2.99 3.12 3dlsA1 TYR 999 H -0.32 0.66 0.22 -0.55 8.29 8.30 3dlsA1 TYR 999 HA -0.12 0.27 1.14 -0.75 4.56 5.08 3dlsA1 TYR 999 HB2 -0.97 0.02 -0.08 -0.04 3.06 1.99 3dlsA1 TYR 999 HB3 -0.12 -0.05 -0.21 -0.04 2.98 2.55 3dlsA1 TYR 999 HD2 -0.00 0.06 -0.27 -0.04 7.15 6.89 3dlsA1 TYR 999 HE2 0.28 -0.00 -0.14 -0.04 6.85 6.95 3dlsA1 SER 1000 H 0.06 0.50 0.25 -0.55 8.46 8.72 3dlsA1 SER 1000 HA 0.01 0.16 0.88 -0.75 4.49 4.79 3dlsA1 SER 1000 HB2 -0.01 0.05 -0.01 -0.04 3.95 3.93 3dlsA1 SER 1000 HB3 0.04 -0.04 0.07 -0.04 3.93 3.96 3dlsA1 THR 1001 H 0.11 0.16 0.05 -0.55 8.28 8.06 3dlsA1 THR 1001 HA 0.22 0.04 0.52 -0.75 4.39 4.42 3dlsA1 THR 1001 HB -0.08 0.01 0.01 -0.04 4.32 4.22 3dlsA1 THR 1001 HG23 -0.10 0.00 -0.22 -0.04 1.22 0.86 3dlsA1 MET 1002 H 0.28 0.70 0.31 -0.55 8.47 9.21 3dlsA1 MET 1002 HA 0.16 0.18 0.81 -0.75 4.52 4.92 3dlsA1 MET 1002 HB2 0.17 -0.04 0.07 -0.04 2.15 2.31 3dlsA1 MET 1002 HB3 0.14 -0.02 -0.05 -0.04 2.03 2.06 3dlsA1 MET 1002 HG2 0.13 0.04 -0.19 -0.04 2.63 2.57 3dlsA1 MET 1002 HG3 0.10 -0.02 -0.19 -0.04 2.56 2.41 3dlsA1 MET 1002 HE3 0.06 -0.01 -0.08 -0.04 2.10 2.04 3dlsA1 SER 1003 H 0.33 0.26 0.27 -0.55 8.46 8.76 3dlsA1 SER 1003 HA 0.33 0.20 0.89 -0.75 4.49 5.15 3dlsA1 SER 1003 HB2 0.01 0.10 0.08 -0.04 3.95 4.10 3dlsA1 SER 1003 HB3 0.11 0.02 -0.11 -0.04 3.93 3.91 3dlsA1 PRO 1004 HA -1.24 0.12 0.61 -0.51 4.44 3.42 3dlsA1 PRO 1004 HB2 -0.71 0.10 -0.02 -0.04 2.28 1.61 3dlsA1 PRO 1004 HB3 -1.47 -0.02 0.08 -0.04 2.02 0.57 3dlsA1 PRO 1004 HG2 -0.59 0.04 0.08 -0.04 2.03 1.52 3dlsA1 PRO 1004 HG3 -0.84 -0.00 0.10 -0.04 2.03 1.25 3dlsA1 PRO 1004 HD2 -0.17 0.10 0.24 -0.04 3.68 3.81 3dlsA1 PRO 1004 HD3 -0.18 0.16 0.20 -0.04 3.65 3.79 3dlsA1 LEU 1005 H -0.38 0.56 0.25 -0.55 8.37 8.26 3dlsA1 LEU 1005 HA -0.12 0.21 1.01 -0.75 4.35 4.69 3dlsA1 LEU 1005 HB2 -0.04 -0.04 -0.29 -0.04 1.64 1.23 3dlsA1 LEU 1005 HB3 -0.03 -0.02 -0.19 -0.04 1.64 1.36 3dlsA1 LEU 1005 HG 0.01 -0.04 -0.22 -0.04 1.64 1.35 3dlsA1 LEU 1005 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.73 3dlsA1 LEU 1005 HD23 -0.02 0.05 0.08 -0.04 0.89 0.96 3dlsA1 GLY 1006 H -0.05 0.15 0.14 -0.55 8.43 8.12 3dlsA1 GLY 1006 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 3dlsA1 GLY 1006 HA3 -0.02 -0.04 0.26 -0.51 4.01 3.70 3dlsA1 SER 1007 H -0.03 0.01 0.16 -0.55 8.46 8.05 3dlsA1 SER 1007 HA -0.07 -0.05 0.38 -0.75 4.49 3.99 3dlsA1 GLY 1008 H -0.05 0.24 0.07 -0.55 8.43 8.14 3dlsA1 GLY 1008 HA2 -0.07 0.06 0.60 -0.51 4.01 4.09 3dlsA1 GLY 1008 HA3 -0.03 -0.00 0.31 -0.51 4.01 3.78 3dlsA1 ALA 1009 H -0.12 0.12 0.10 -0.55 8.40 7.95 3dlsA1 ALA 1009 HA -0.12 -0.03 0.38 -0.75 4.34 3.81 3dlsA1 ALA 1009 HB3 0.07 0.04 0.02 -0.04 1.41 1.50 3dlsA1 PHE 1010 H -0.56 0.05 0.04 -0.55 8.34 7.31 3dlsA1 PHE 1010 HA -0.40 0.01 0.29 -0.75 4.62 3.76 3dlsA1 PHE 1010 HB2 -0.05 0.12 -0.04 -0.04 3.15 3.14 3dlsA1 PHE 1010 HB3 -0.06 -0.02 0.20 -0.04 3.06 3.14 3dlsA1 PHE 1010 HD2 -0.14 0.01 -0.10 -0.04 7.28 7.02 3dlsA1 PHE 1010 HE2 0.02 0.02 0.01 -0.04 7.38 7.40 3dlsA1 PHE 1010 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 3dlsA1 GLY 1011 H 0.17 0.10 0.21 -0.55 8.43 8.36 3dlsA1 GLY 1011 HA2 -0.00 0.03 0.35 -0.51 4.01 3.88 3dlsA1 GLY 1011 HA3 0.08 0.18 0.94 -0.51 4.01 4.71 3dlsA1 PHE 1012 H 0.39 0.17 0.18 -0.55 8.34 8.53 3dlsA1 PHE 1012 HA 0.51 0.17 0.65 -0.75 4.62 5.19 3dlsA1 PHE 1012 HB2 0.19 -0.00 0.14 -0.04 3.15 3.44 3dlsA1 PHE 1012 HB3 0.31 0.17 0.27 -0.04 3.06 3.77 3dlsA1 PHE 1012 HD2 0.24 -0.01 0.01 -0.04 7.28 7.48 3dlsA1 PHE 1012 HE2 0.22 -0.00 -0.03 -0.04 7.38 7.53 3dlsA1 PHE 1012 HZ 0.13 0.00 -0.02 -0.04 7.32 7.40 3dlsA1 VAL 1013 H 0.21 0.16 -0.12 -0.55 8.24 7.93 3dlsA1 VAL 1013 HA 0.28 0.31 1.06 -0.75 4.13 5.03 3dlsA1 VAL 1013 HB 0.05 0.07 0.07 -0.04 2.12 2.27 3dlsA1 VAL 1013 HG13 0.06 0.00 -0.12 -0.04 0.97 0.88 3dlsA1 VAL 1013 HG23 0.13 -0.03 -0.07 -0.04 0.95 0.94 3dlsA1 TRP 1014 H 0.34 0.72 0.33 -0.55 7.97 8.81 3dlsA1 TRP 1014 HA 0.08 0.09 1.00 -0.75 4.62 5.04 3dlsA1 TRP 1014 HB2 0.22 -0.07 -0.14 -0.04 3.23 3.20 3dlsA1 TRP 1014 HB3 0.15 0.15 -0.11 -0.04 3.23 3.37 3dlsA1 TRP 1014 HD1 0.29 -0.09 -0.86 -0.04 7.22 6.53 3dlsA1 TRP 1014 HE1 -0.00 0.53 0.01 -0.04 10.20 10.70 3dlsA1 TRP 1014 HE3 0.12 0.03 -0.62 -0.04 7.59 7.07 3dlsA1 TRP 1014 HZ2 0.03 -0.04 -0.01 -0.04 7.44 7.37 3dlsA1 TRP 1014 HZ3 0.13 0.16 -0.15 -0.04 7.13 7.23 3dlsA1 TRP 1014 HH2 0.15 -0.02 -0.04 -0.04 7.19 7.25 3dlsA1 THR 1015 H 0.19 0.58 0.24 -0.55 8.28 8.75 3dlsA1 THR 1015 HA 0.12 0.24 0.99 -0.75 4.39 4.99 3dlsA1 THR 1015 HB 0.14 -0.10 0.21 -0.04 4.32 4.53 3dlsA1 THR 1015 HG23 0.09 0.01 -0.05 -0.04 1.22 1.23 3dlsA1 ALA 1016 H 0.12 0.71 0.26 -0.55 8.40 8.94 3dlsA1 ALA 1016 HA 0.19 0.17 0.82 -0.75 4.34 4.76 3dlsA1 ALA 1016 HB3 0.17 -0.02 -0.26 -0.04 1.41 1.26 3dlsA1 VAL 1017 H 0.15 0.65 0.22 -0.55 8.24 8.71 3dlsA1 VAL 1017 HA 0.12 0.25 0.89 -0.75 4.13 4.63 3dlsA1 VAL 1017 HB 0.07 -0.04 0.03 -0.04 2.12 2.14 3dlsA1 VAL 1017 HG13 0.04 0.03 -0.33 -0.04 0.97 0.68 3dlsA1 VAL 1017 HG23 0.08 0.00 -0.22 -0.04 0.95 0.77 3dlsA1 ASP 1018 H 0.16 0.76 0.16 -0.55 8.40 8.93 3dlsA1 ASP 1018 HA -0.12 0.16 0.70 -0.75 4.63 4.61 3dlsA1 ASP 1018 HB2 0.26 0.05 0.04 -0.04 2.71 3.01 3dlsA1 ASP 1018 HB3 0.07 -0.08 0.17 -0.04 2.70 2.81 3dlsA1 LYS 1019 H -0.19 0.87 0.38 -0.55 8.42 8.92 3dlsA1 LYS 1019 HA -0.04 0.03 0.18 -0.75 4.32 3.74 3dlsA1 LYS 1019 HB2 -0.14 0.20 0.15 -0.04 1.87 2.05 3dlsA1 LYS 1019 HB3 -0.08 -0.01 -0.05 -0.04 1.79 1.61 3dlsA1 LYS 1019 HG2 -0.04 -0.05 -0.04 -0.04 1.46 1.29 3dlsA1 LYS 1019 HG3 -0.06 -0.05 -0.11 -0.04 1.46 1.20 3dlsA1 LYS 1019 HD2 -0.09 0.10 -0.11 -0.04 1.69 1.55 3dlsA1 LYS 1019 HD3 -0.06 -0.07 -0.09 -0.04 1.68 1.42 3dlsA1 LYS 1019 HE2 -0.08 -0.14 -0.48 -0.04 2.99 2.25 3dlsA1 LYS 1019 HE3 -0.14 -0.05 -0.77 -0.04 2.99 1.99 3dlsA1 GLU 1020 H -0.10 0.10 -0.02 -0.55 8.60 8.03 3dlsA1 GLU 1020 HA -0.04 0.12 0.44 -0.75 4.29 4.06 3dlsA1 GLU 1020 HB2 -0.06 -0.07 0.11 -0.04 2.09 2.02 3dlsA1 GLU 1020 HB3 -0.04 0.03 -0.02 -0.04 1.99 1.93 3dlsA1 GLU 1020 HG2 -0.04 0.03 0.03 -0.04 2.34 2.32 3dlsA1 GLU 1020 HG3 -0.08 0.01 0.07 -0.04 2.34 2.30 3dlsA1 LYS 1021 H -0.04 0.02 -0.17 -0.55 8.42 7.68 3dlsA1 LYS 1021 HA -0.01 0.15 0.44 -0.75 4.32 4.15 3dlsA1 LYS 1021 HB2 0.01 -0.07 0.03 -0.04 1.87 1.80 3dlsA1 LYS 1021 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 3dlsA1 LYS 1021 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.40 3dlsA1 LYS 1021 HG3 -0.02 -0.06 0.00 -0.04 1.46 1.34 3dlsA1 LYS 1021 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 3dlsA1 LYS 1021 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 3dlsA1 LYS 1021 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 3dlsA1 LYS 1021 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 3dlsA1 ASN 1022 H -0.01 0.31 -0.47 -0.55 8.53 7.82 3dlsA1 ASN 1022 HA 0.01 0.07 0.21 -0.75 4.76 4.30 3dlsA1 LYS 1023 H 0.03 0.02 -0.26 -0.55 8.42 7.65 3dlsA1 LYS 1023 HA 0.03 0.19 0.90 -0.75 4.32 4.68 3dlsA1 LYS 1023 HB2 0.03 0.05 0.05 -0.04 1.87 1.96 3dlsA1 LYS 1023 HB3 0.02 0.09 -0.06 -0.04 1.79 1.80 3dlsA1 LYS 1023 HG2 0.05 -0.12 -0.01 -0.04 1.46 1.35 3dlsA1 LYS 1023 HG3 0.09 -0.02 -0.23 -0.04 1.46 1.25 3dlsA1 LYS 1023 HD2 0.03 0.05 -0.03 -0.04 1.69 1.70 3dlsA1 LYS 1023 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 3dlsA1 LYS 1023 HE2 0.08 0.01 -0.11 -0.04 2.99 2.93 3dlsA1 LYS 1023 HE3 0.05 0.02 -0.05 -0.04 2.99 2.97 3dlsA1 GLU 1024 H 0.03 0.15 0.17 -0.55 8.60 8.41 3dlsA1 GLU 1024 HA 0.07 0.26 0.82 -0.75 4.29 4.69 3dlsA1 GLU 1024 HB2 0.02 -0.04 0.20 -0.04 2.09 2.23 3dlsA1 GLU 1024 HB3 0.04 0.03 0.03 -0.04 1.99 2.04 3dlsA1 GLU 1024 HG2 0.06 0.06 0.01 -0.04 2.34 2.43 3dlsA1 GLU 1024 HG3 0.03 -0.00 0.03 -0.04 2.34 2.36 3dlsA1 VAL 1025 H 0.09 0.70 0.35 -0.55 8.24 8.82 3dlsA1 VAL 1025 HA 0.03 0.04 0.77 -0.75 4.13 4.22 3dlsA1 VAL 1025 HB -0.02 0.19 0.04 -0.04 2.12 2.28 3dlsA1 VAL 1025 HG13 0.15 0.00 -0.28 -0.04 0.97 0.80 3dlsA1 VAL 1025 HG23 -0.09 -0.02 -0.38 -0.04 0.95 0.42 3dlsA1 VAL 1026 H -0.01 0.77 0.17 -0.55 8.24 8.62 3dlsA1 VAL 1026 HA 0.05 0.29 1.02 -0.75 4.13 4.74 3dlsA1 VAL 1026 HB 0.01 0.05 0.01 -0.04 2.12 2.15 3dlsA1 VAL 1026 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.77 3dlsA1 VAL 1026 HG23 0.03 -0.03 -0.18 -0.04 0.95 0.74 3dlsA1 VAL 1027 H 0.05 0.52 0.19 -0.55 8.24 8.45 3dlsA1 VAL 1027 HA -0.17 0.32 0.87 -0.75 4.13 4.39 3dlsA1 VAL 1027 HB -0.13 -0.03 -0.16 -0.04 2.12 1.76 3dlsA1 VAL 1027 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.74 3dlsA1 VAL 1027 HG23 -0.99 -0.01 -0.31 -0.04 0.95 -0.40 3dlsA1 LYS 1028 H -0.18 0.68 0.22 -0.55 8.42 8.58 3dlsA1 LYS 1028 HA 0.09 0.26 0.94 -0.75 4.32 4.86 3dlsA1 LYS 1028 HB2 0.02 -0.02 -0.04 -0.04 1.87 1.79 3dlsA1 LYS 1028 HB3 -0.02 -0.03 0.17 -0.04 1.79 1.86 3dlsA1 LYS 1028 HG2 0.05 -0.02 -0.21 -0.04 1.46 1.23 3dlsA1 LYS 1028 HG3 0.12 0.06 -0.08 -0.04 1.46 1.51 3dlsA1 LYS 1028 HD2 0.04 0.00 -0.05 -0.04 1.69 1.64 3dlsA1 LYS 1028 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 3dlsA1 LYS 1028 HE2 0.01 0.01 -0.07 -0.04 2.99 2.89 3dlsA1 LYS 1028 HE3 0.04 0.04 -0.05 -0.04 2.99 2.98 3dlsA1 PHE 1029 H 0.33 0.75 0.24 -0.55 8.34 9.11 3dlsA1 PHE 1029 HA 0.15 0.20 0.86 -0.75 4.62 5.08 3dlsA1 PHE 1029 HB2 0.40 -0.03 0.16 -0.04 3.15 3.64 3dlsA1 PHE 1029 HB3 0.25 -0.04 0.01 -0.04 3.06 3.24 3dlsA1 PHE 1029 HD2 -0.04 0.13 -0.04 -0.04 7.28 7.30 3dlsA1 PHE 1029 HE2 -0.51 0.05 -0.22 -0.04 7.38 6.66 3dlsA1 PHE 1029 HZ -0.35 -0.02 -0.18 -0.04 7.32 6.72 3dlsA1 ILE 1030 H 0.37 0.64 0.32 -0.55 8.25 9.02 3dlsA1 ILE 1030 HA 0.04 0.14 0.89 -0.75 4.18 4.50 3dlsA1 ILE 1030 HB 0.23 -0.06 0.17 -0.04 1.89 2.19 3dlsA1 ILE 1030 HG12 -0.01 0.01 -0.11 -0.04 1.49 1.35 3dlsA1 ILE 1030 HG13 0.08 0.04 -0.61 -0.04 1.21 0.68 3dlsA1 ILE 1030 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.77 3dlsA1 ILE 1030 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.70 3dlsA1 LYS 1031 H -0.12 0.18 0.06 -0.55 8.42 7.99 3dlsA1 LYS 1031 HA -0.93 0.15 0.62 -0.75 4.32 3.40 3dlsA1 LYS 1032 H -0.38 0.68 0.35 -0.55 8.42 8.51 3dlsA1 LYS 1032 HA 0.07 0.06 0.31 -0.75 4.32 4.00 3dlsA1 LYS 1032 HB2 -0.12 0.22 0.07 -0.04 1.87 2.00 3dlsA1 LYS 1032 HB3 0.07 0.03 -0.11 -0.04 1.79 1.75 3dlsA1 LYS 1032 HG2 0.08 0.03 -0.13 -0.04 1.46 1.40 3dlsA1 LYS 1032 HG3 0.53 -0.01 -0.07 -0.04 1.46 1.87 3dlsA1 LYS 1032 HD2 -0.36 -0.01 -0.25 -0.04 1.69 1.03 3dlsA1 LYS 1032 HD3 -0.21 0.01 -0.73 -0.04 1.68 0.70 3dlsA1 LYS 1032 HE2 -0.57 0.08 -0.12 -0.04 2.99 2.34 3dlsA1 LYS 1032 HE3 -0.74 -0.03 -0.22 -0.04 2.99 1.96 3dlsA1 GLU 1033 H -0.09 0.08 0.01 -0.55 8.60 8.06 3dlsA1 GLU 1033 HA 0.07 0.13 0.39 -0.75 4.29 4.13 3dlsA1 LYS 1034 H -0.07 0.01 -0.39 -0.55 8.42 7.41 3dlsA1 LYS 1034 HA -0.02 0.09 0.35 -0.75 4.32 3.99 3dlsA1 VAL 1035 H -0.05 0.27 -0.50 -0.55 8.24 7.42 3dlsA1 VAL 1035 HA -0.19 -0.04 0.51 -0.75 4.13 3.65 3dlsA1 VAL 1035 HB -0.37 0.18 0.07 -0.04 2.12 1.96 3dlsA1 VAL 1035 HG13 -1.03 0.02 -0.13 -0.04 0.97 -0.21 3dlsA1 VAL 1035 HG23 -0.31 0.03 -0.03 -0.04 0.95 0.60 3dlsA1 LEU 1036 H -0.14 0.07 0.19 -0.55 8.37 7.94 3dlsA1 LEU 1036 HA 0.04 0.18 0.55 -0.75 4.35 4.37 3dlsA1 LEU 1036 HB2 -0.05 -0.00 0.13 -0.04 1.64 1.67 3dlsA1 LEU 1036 HB3 0.01 -0.16 0.11 -0.04 1.64 1.56 3dlsA1 LEU 1036 HG 0.00 0.08 0.05 -0.04 1.64 1.73 3dlsA1 LEU 1036 HD13 -0.04 0.03 0.08 -0.04 0.93 0.96 3dlsA1 LEU 1036 HD23 0.01 0.00 0.04 -0.04 0.89 0.89 3dlsA1 GLU 1037 H 0.12 0.19 0.18 -0.55 8.60 8.55 3dlsA1 GLU 1037 HA 0.55 0.14 0.48 -0.75 4.29 4.71 3dlsA1 ASP 1038 H 0.06 0.03 -0.25 -0.55 8.40 7.70 3dlsA1 ASP 1038 HA 0.08 0.19 0.60 -0.75 4.63 4.74 3dlsA1 CYS 1039 H -0.02 0.31 -0.49 -0.55 8.50 7.75 3dlsA1 CYS 1039 HA -0.04 0.24 0.86 -0.75 4.58 4.88 3dlsA1 CYS 1039 HB2 -0.27 0.11 0.08 -0.04 2.97 2.85 3dlsA1 CYS 1039 HB3 -0.24 -0.17 0.16 -0.04 2.97 2.67 3dlsA1 TRP 1040 H 0.17 0.15 -0.15 -0.55 7.97 7.59 3dlsA1 TRP 1040 HA 0.03 0.12 0.69 -0.75 4.62 4.71 3dlsA1 TRP 1040 HB2 0.02 0.08 0.09 -0.04 3.23 3.38 3dlsA1 TRP 1040 HB3 0.03 -0.01 -0.04 -0.04 3.23 3.18 3dlsA1 TRP 1040 HD1 0.02 -0.10 0.01 -0.04 7.22 7.11 3dlsA1 TRP 1040 HE1 0.01 0.13 -0.19 -0.04 10.20 10.10 3dlsA1 TRP 1040 HE3 0.11 0.16 -0.17 -0.04 7.59 7.64 3dlsA1 TRP 1040 HZ2 0.01 0.17 -0.04 -0.04 7.44 7.54 3dlsA1 TRP 1040 HZ3 0.41 0.05 -0.26 -0.04 7.13 7.29 3dlsA1 TRP 1040 HH2 0.05 -0.07 -0.10 -0.04 7.19 7.03 3dlsA1 ILE 1041 H 0.32 0.82 0.34 -0.55 8.25 9.18 3dlsA1 ILE 1041 HA 0.12 0.14 0.73 -0.75 4.18 4.42 3dlsA1 ILE 1041 HB 0.07 -0.06 -0.24 -0.04 1.89 1.61 3dlsA1 ILE 1041 HG12 0.06 0.02 -0.68 -0.04 1.49 0.85 3dlsA1 ILE 1041 HG13 0.06 -0.06 -0.22 -0.04 1.21 0.96 3dlsA1 ILE 1041 HG23 0.05 -0.02 -0.32 -0.04 0.93 0.60 3dlsA1 ILE 1041 HD13 0.08 0.05 -0.04 -0.04 0.88 0.92 3dlsA1 GLU 1042 H 0.07 0.20 0.02 -0.55 8.60 8.35 3dlsA1 GLU 1042 HA 0.07 0.19 0.75 -0.75 4.29 4.55 3dlsA1 GLU 1042 HB2 0.03 0.00 0.16 -0.04 2.09 2.24 3dlsA1 GLU 1042 HB3 0.03 0.02 -0.02 -0.04 1.99 1.98 3dlsA1 GLU 1042 HG2 0.05 -0.04 -0.13 -0.04 2.34 2.18 3dlsA1 GLU 1042 HG3 0.02 0.01 -0.02 -0.04 2.34 2.32 3dlsA1 ASP 1043 H 0.06 0.56 0.01 -0.55 8.40 8.48 3dlsA1 ASP 1043 HA 0.02 0.20 0.67 -0.75 4.63 4.76 3dlsA1 ASP 1043 HB2 0.03 0.03 -0.03 -0.04 2.71 2.69 3dlsA1 ASP 1043 HB3 0.03 -0.06 0.10 -0.04 2.70 2.72 3dlsA1 PRO 1044 HA 0.02 0.08 0.29 -0.51 4.44 4.32 3dlsA1 PRO 1044 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 3dlsA1 PRO 1044 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 3dlsA1 PRO 1044 HG2 0.00 0.06 0.09 -0.04 2.03 2.13 3dlsA1 PRO 1044 HG3 0.00 0.07 0.08 -0.04 2.03 2.15 3dlsA1 PRO 1044 HD2 0.01 0.07 0.19 -0.04 3.68 3.92 3dlsA1 PRO 1044 HD3 0.01 0.28 0.30 -0.04 3.65 4.19 3dlsA1 LYS 1045 H 0.01 0.08 -0.19 -0.55 8.42 7.77 3dlsA1 LYS 1045 HA 0.02 0.12 0.45 -0.75 4.32 4.15 3dlsA1 LYS 1045 HB2 0.01 -0.03 0.04 -0.04 1.87 1.84 3dlsA1 LYS 1045 HB3 0.01 0.04 -0.04 -0.04 1.79 1.76 3dlsA1 LYS 1045 HG2 0.01 0.02 -0.00 -0.04 1.46 1.44 3dlsA1 LYS 1045 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.36 3dlsA1 LYS 1045 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 3dlsA1 LYS 1045 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 3dlsA1 LYS 1045 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 3dlsA1 LYS 1045 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 3dlsA1 LEU 1046 H 0.02 -0.00 -0.23 -0.55 8.37 7.61 3dlsA1 LEU 1046 HA 0.03 0.21 0.57 -0.75 4.35 4.41 3dlsA1 LEU 1046 HB2 0.01 -0.02 -0.06 -0.04 1.64 1.53 3dlsA1 LEU 1046 HB3 0.01 -0.01 -0.08 -0.04 1.64 1.52 3dlsA1 LEU 1046 HG -0.01 -0.05 -0.12 -0.04 1.64 1.42 3dlsA1 LEU 1046 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.71 3dlsA1 LEU 1046 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.71 3dlsA1 GLY 1047 H 0.04 0.55 0.03 -0.55 8.43 8.51 3dlsA1 GLY 1047 HA2 0.05 0.05 0.23 -0.51 4.01 3.84 3dlsA1 GLY 1047 HA3 0.08 0.13 0.76 -0.51 4.01 4.47 3dlsA1 LYS 1048 H 0.11 0.12 0.12 -0.55 8.42 8.22 3dlsA1 LYS 1048 HA 0.16 0.20 0.74 -0.75 4.32 4.67 3dlsA1 LYS 1048 HB2 0.09 -0.03 0.20 -0.04 1.87 2.10 3dlsA1 LYS 1048 HB3 0.07 0.02 0.03 -0.04 1.79 1.86 3dlsA1 LYS 1048 HG2 0.02 -0.04 0.02 -0.04 1.46 1.42 3dlsA1 LYS 1048 HG3 -0.07 -0.01 0.02 -0.04 1.46 1.37 3dlsA1 LYS 1048 HD2 0.03 0.02 -0.09 -0.04 1.69 1.61 3dlsA1 LYS 1048 HD3 -0.07 -0.01 -0.05 -0.04 1.68 1.51 3dlsA1 LYS 1048 HE2 -0.30 -0.01 -0.07 -0.04 2.99 2.58 3dlsA1 LYS 1048 HE3 -0.42 -0.02 -0.05 -0.04 2.99 2.46 3dlsA1 VAL 1049 H 0.21 0.65 0.38 -0.55 8.24 8.93 3dlsA1 VAL 1049 HA 0.18 0.16 0.75 -0.75 4.13 4.47 3dlsA1 VAL 1049 HB -0.39 -0.19 0.13 -0.04 2.12 1.64 3dlsA1 VAL 1049 HG13 -0.05 0.01 -0.40 -0.04 0.97 0.49 3dlsA1 VAL 1049 HG23 -0.03 0.05 -0.13 -0.04 0.95 0.79 3dlsA1 THR 1050 H -0.41 0.06 0.15 -0.55 8.28 7.53 3dlsA1 THR 1050 HA -0.23 0.39 0.95 -0.75 4.39 4.75 3dlsA1 THR 1050 HB -0.31 0.06 0.15 -0.04 4.32 4.18 3dlsA1 THR 1050 HG23 -0.52 0.03 -0.05 -0.04 1.22 0.64 3dlsA1 LEU 1051 H -0.12 0.62 0.27 -0.55 8.37 8.59 3dlsA1 LEU 1051 HA -0.00 0.03 0.36 -0.75 4.35 3.99 3dlsA1 LEU 1051 HB2 -0.01 0.12 0.11 -0.04 1.64 1.83 3dlsA1 LEU 1051 HB3 -0.05 0.01 0.08 -0.04 1.64 1.64 3dlsA1 LEU 1051 HG 0.01 0.05 -0.10 -0.04 1.64 1.55 3dlsA1 LEU 1051 HD13 0.16 -0.03 -0.01 -0.04 0.93 1.00 3dlsA1 LEU 1051 HD23 0.05 0.01 0.04 -0.04 0.89 0.95 3dlsA1 GLU 1052 H -0.11 0.08 -0.16 -0.55 8.60 7.86 3dlsA1 GLU 1052 HA -0.02 0.28 0.46 -0.75 4.29 4.25 3dlsA1 GLU 1052 HB2 -0.07 0.09 -0.10 -0.04 2.09 1.97 3dlsA1 GLU 1052 HB3 -0.11 -0.07 -0.00 -0.04 1.99 1.76 3dlsA1 GLU 1052 HG2 -0.06 0.04 -0.40 -0.04 2.34 1.88 3dlsA1 GLU 1052 HG3 0.02 -0.13 -0.24 -0.04 2.34 1.95 3dlsA1 ILE 1053 H -0.16 0.07 -0.25 -0.55 8.25 7.35 3dlsA1 ILE 1053 HA -0.14 0.07 0.38 -0.75 4.18 3.73 3dlsA1 ILE 1053 HB -0.30 -0.02 0.14 -0.04 1.89 1.67 3dlsA1 ILE 1053 HG12 -0.21 0.04 -0.02 -0.04 1.49 1.26 3dlsA1 ILE 1053 HG13 -0.23 -0.09 -0.02 -0.04 1.21 0.83 3dlsA1 ILE 1053 HG23 -0.23 0.03 -0.14 -0.04 0.93 0.54 3dlsA1 ILE 1053 HD13 -0.67 -0.01 0.01 -0.04 0.88 0.17 3dlsA1 ALA 1054 H -0.09 0.57 -0.10 -0.55 8.40 8.23 3dlsA1 ALA 1054 HA -0.04 0.02 0.33 -0.75 4.34 3.89 3dlsA1 ALA 1054 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 3dlsA1 ILE 1055 H -0.04 0.55 -0.20 -0.55 8.25 8.01 3dlsA1 ILE 1055 HA -0.01 0.07 0.34 -0.75 4.18 3.83 3dlsA1 ILE 1055 HB -0.04 0.12 0.13 -0.04 1.89 2.05 3dlsA1 ILE 1055 HG12 -0.27 -0.01 -0.09 -0.04 1.49 1.07 3dlsA1 ILE 1055 HG13 0.04 -0.05 -0.03 -0.04 1.21 1.13 3dlsA1 ILE 1055 HG23 -0.08 -0.02 -0.22 -0.04 0.93 0.58 3dlsA1 ILE 1055 HD13 -0.15 -0.01 -0.25 -0.04 0.88 0.42 3dlsA1 LEU 1056 H -0.17 0.44 -0.18 -0.55 8.37 7.92 3dlsA1 LEU 1056 HA -0.49 0.03 0.38 -0.75 4.35 3.51 3dlsA1 LEU 1056 HB2 -0.20 0.30 0.17 -0.04 1.64 1.86 3dlsA1 LEU 1056 HB3 -0.18 0.02 -0.10 -0.04 1.64 1.34 3dlsA1 LEU 1056 HG -0.47 -0.10 -0.02 -0.04 1.64 1.01 3dlsA1 LEU 1056 HD13 -0.07 -0.04 -0.11 -0.04 0.93 0.67 3dlsA1 LEU 1056 HD23 -0.33 -0.01 -0.02 -0.04 0.89 0.49 3dlsA1 SER 1057 H -0.11 0.41 -0.32 -0.55 8.46 7.90 3dlsA1 SER 1057 HA -0.08 0.04 0.57 -0.75 4.49 4.26 3dlsA1 SER 1057 HB2 -0.06 0.12 0.08 -0.04 3.95 4.05 3dlsA1 SER 1057 HB3 -0.05 -0.09 0.04 -0.04 3.93 3.80 3dlsA1 ARG 1058 H -0.07 0.27 -0.63 -0.55 8.46 7.48 3dlsA1 ARG 1058 HA 0.01 0.10 0.73 -0.75 4.34 4.42 3dlsA1 ARG 1058 HB2 0.02 0.12 0.13 -0.04 1.90 2.13 3dlsA1 ARG 1058 HB3 0.06 -0.05 0.02 -0.04 1.80 1.79 3dlsA1 ARG 1058 HG2 0.05 -0.05 0.02 -0.04 1.67 1.65 3dlsA1 ARG 1058 HG3 0.02 0.00 -0.04 -0.04 1.67 1.61 3dlsA1 ARG 1058 HD2 0.03 -0.12 -0.05 -0.04 3.22 3.03 3dlsA1 ARG 1058 HD3 0.03 0.25 -0.07 -0.04 3.22 3.38 3dlsA1 VAL 1059 H -0.06 0.22 -0.15 -0.55 8.24 7.70 3dlsA1 VAL 1059 HA 0.17 0.16 0.88 -0.75 4.13 4.59 3dlsA1 VAL 1059 HB 0.32 -0.09 -0.06 -0.04 2.12 2.25 3dlsA1 VAL 1059 HG13 0.02 0.04 -0.13 -0.04 0.97 0.86 3dlsA1 VAL 1059 HG23 -0.23 0.01 -0.03 -0.04 0.95 0.66 3dlsA1 GLU 1060 H 0.20 0.22 0.06 -0.55 8.60 8.54 3dlsA1 GLU 1060 HA -0.06 0.15 0.76 -0.75 4.29 4.38 3dlsA1 HIS 1061 H -0.11 0.41 0.14 -0.55 8.41 8.30 3dlsA1 HIS 1061 HA -0.36 0.15 0.68 -0.75 4.63 4.35 3dlsA1 HIS 1061 HB2 -1.10 0.12 -0.30 -0.04 3.26 1.95 3dlsA1 HIS 1061 HB3 -0.30 -0.04 -0.09 -0.04 3.20 2.72 3dlsA1 HIS 1061 HD2 -0.53 0.09 0.07 -0.04 6.97 6.56 3dlsA1 HIS 1061 HE1 -0.09 0.06 -0.14 -0.04 7.75 7.54 3dlsA1 ALA 1062 H -0.98 0.19 0.15 -0.55 8.40 7.21 3dlsA1 ALA 1062 HA -0.18 0.10 0.35 -0.75 4.34 3.86 3dlsA1 ALA 1062 HB3 -0.27 0.01 0.10 -0.04 1.41 1.21 3dlsA1 ASN 1063 H 0.30 -0.02 -0.38 -0.55 8.53 7.89 3dlsA1 ASN 1063 HA -0.08 0.35 0.92 -0.75 4.76 5.20 3dlsA1 ASN 1063 HB2 0.15 -0.06 0.07 -0.04 2.88 2.99 3dlsA1 ASN 1063 HB3 -0.03 -0.00 0.12 -0.04 2.79 2.84 3dlsA1 ASN 1063 HD21 -0.09 -0.07 -0.00 -0.04 7.03 6.83 3dlsA1 ASN 1063 HD22 -0.09 0.40 0.13 -0.04 7.74 8.13 3dlsA1 ILE 1064 H 0.01 0.46 -0.21 -0.55 8.25 7.96 3dlsA1 ILE 1064 HA 0.06 0.10 0.92 -0.75 4.18 4.50 3dlsA1 ILE 1064 HB -0.00 -0.05 -0.01 -0.04 1.89 1.79 3dlsA1 ILE 1064 HG12 0.18 0.03 -0.03 -0.04 1.49 1.63 3dlsA1 ILE 1064 HG13 0.02 -0.17 -0.38 -0.04 1.21 0.64 3dlsA1 ILE 1064 HG23 -0.01 0.07 -0.09 -0.04 0.93 0.86 3dlsA1 ILE 1064 HD13 0.13 0.02 -0.11 -0.04 0.88 0.89 3dlsA1 ILE 1065 H 0.05 0.60 0.18 -0.55 8.25 8.53 3dlsA1 ILE 1065 HA -0.05 -0.03 0.37 -0.75 4.18 3.71 3dlsA1 ILE 1065 HB 0.03 0.06 0.02 -0.04 1.89 1.95 3dlsA1 ILE 1065 HG12 0.01 -0.04 -0.06 -0.04 1.49 1.36 3dlsA1 ILE 1065 HG13 -0.01 0.04 0.02 -0.04 1.21 1.22 3dlsA1 ILE 1065 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 3dlsA1 ILE 1065 HD13 0.00 0.01 -0.11 -0.04 0.88 0.75 3dlsA1 LYS 1066 H -0.04 0.04 0.18 -0.55 8.42 8.05 3dlsA1 LYS 1066 HA -0.06 0.21 0.72 -0.75 4.32 4.44 3dlsA1 LYS 1066 HB2 -0.04 0.07 0.09 -0.04 1.87 1.95 3dlsA1 LYS 1066 HB3 -0.02 -0.14 0.12 -0.04 1.79 1.71 3dlsA1 LYS 1066 HG2 -0.03 0.07 -0.27 -0.04 1.46 1.18 3dlsA1 LYS 1066 HG3 -0.04 0.06 0.05 -0.04 1.46 1.50 3dlsA1 LYS 1066 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 3dlsA1 LYS 1066 HD3 -0.02 -0.07 -0.03 -0.04 1.68 1.53 3dlsA1 LYS 1066 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 3dlsA1 LYS 1066 HE3 -0.00 -0.07 -0.07 -0.04 2.99 2.81 3dlsA1 VAL 1067 H -0.07 0.28 0.18 -0.55 8.24 8.08 3dlsA1 VAL 1067 HA -0.06 0.09 0.82 -0.75 4.13 4.23 3dlsA1 VAL 1067 HB -0.07 0.06 0.10 -0.04 2.12 2.17 3dlsA1 VAL 1067 HG13 -0.09 -0.00 -0.23 -0.04 0.97 0.61 3dlsA1 VAL 1067 HG23 -0.10 0.01 -0.15 -0.04 0.95 0.66 3dlsA1 LEU 1068 H -0.05 0.78 0.45 -0.55 8.37 9.00 3dlsA1 LEU 1068 HA -0.00 0.15 0.70 -0.75 4.35 4.44 3dlsA1 LEU 1068 HB2 0.00 -0.00 -0.18 -0.04 1.64 1.42 3dlsA1 LEU 1068 HB3 0.09 -0.03 -0.09 -0.04 1.64 1.58 3dlsA1 LEU 1068 HG 0.00 -0.10 -0.22 -0.04 1.64 1.28 3dlsA1 LEU 1068 HD13 0.06 -0.00 -0.25 -0.04 0.93 0.69 3dlsA1 LEU 1068 HD23 0.02 0.02 -0.11 -0.04 0.89 0.79 3dlsA1 ASP 1069 H -0.10 0.45 0.28 -0.55 8.40 8.48 3dlsA1 ASP 1069 HA -0.19 0.15 0.60 -0.75 4.63 4.43 3dlsA1 ASP 1069 HB2 -0.04 -0.09 -0.13 -0.04 2.71 2.41 3dlsA1 ASP 1069 HB3 -0.95 -0.02 -0.10 -0.04 2.70 1.59 3dlsA1 ILE 1070 H -0.35 0.28 0.11 -0.55 8.25 7.74 3dlsA1 ILE 1070 HA -0.19 0.26 0.72 -0.75 4.18 4.21 3dlsA1 ILE 1070 HB -0.13 0.01 0.09 -0.04 1.89 1.82 3dlsA1 ILE 1070 HG12 0.07 0.09 -0.29 -0.04 1.49 1.32 3dlsA1 ILE 1070 HG13 -0.08 -0.07 -0.02 -0.04 1.21 0.99 3dlsA1 ILE 1070 HG23 -0.09 0.01 0.00 -0.04 0.93 0.81 3dlsA1 ILE 1070 HD13 -0.13 -0.00 -0.09 -0.04 0.88 0.62 3dlsA1 PHE 1071 H 0.02 0.45 0.22 -0.55 8.34 8.48 3dlsA1 PHE 1071 HA 0.15 0.25 0.94 -0.75 4.62 5.20 3dlsA1 PHE 1071 HB2 0.20 -0.02 0.02 -0.04 3.15 3.31 3dlsA1 PHE 1071 HB3 0.16 -0.05 0.13 -0.04 3.06 3.27 3dlsA1 PHE 1071 HD2 0.24 0.03 -0.03 -0.04 7.28 7.49 3dlsA1 PHE 1071 HE2 0.33 0.03 -0.07 -0.04 7.38 7.62 3dlsA1 PHE 1071 HZ 0.17 0.03 -0.07 -0.04 7.32 7.41 3dlsA1 GLU 1072 H 0.31 0.30 0.27 -0.55 8.60 8.92 3dlsA1 GLU 1072 HA 0.12 0.25 0.96 -0.75 4.29 4.88 3dlsA1 GLU 1072 HB2 0.33 0.07 -0.12 -0.04 2.09 2.33 3dlsA1 GLU 1072 HB3 0.15 0.01 0.09 -0.04 1.99 2.20 3dlsA1 GLU 1072 HG2 -0.12 -0.30 0.03 -0.04 2.34 1.91 3dlsA1 GLU 1072 HG3 -0.73 0.05 0.07 -0.04 2.34 1.70 3dlsA1 ASN 1073 H 0.03 0.55 0.33 -0.55 8.53 8.89 3dlsA1 ASN 1073 HA 0.06 0.20 0.75 -0.75 4.76 5.01 3dlsA1 ASN 1073 HB2 0.07 -0.03 0.20 -0.04 2.88 3.08 3dlsA1 ASN 1073 HB3 0.11 0.11 -0.04 -0.04 2.79 2.92 3dlsA1 ASN 1073 HD21 0.10 0.22 -0.19 -0.04 7.03 7.11 3dlsA1 ASN 1073 HD22 0.10 0.40 -0.16 -0.04 7.74 8.04 3dlsA1 GLN 1074 H -0.06 0.16 0.07 -0.55 8.47 8.10 3dlsA1 GLN 1074 HA -0.06 0.05 0.33 -0.75 4.36 3.93 3dlsA1 GLY 1075 H 0.07 0.11 -0.65 -0.55 8.43 7.41 3dlsA1 GLY 1075 HA2 -0.07 0.16 0.78 -0.51 4.01 4.38 3dlsA1 GLY 1075 HA3 0.12 0.06 0.31 -0.51 4.01 3.98 3dlsA1 PHE 1076 H 0.18 0.01 0.09 -0.55 8.34 8.08 3dlsA1 PHE 1076 HA 0.02 0.27 1.06 -0.75 4.62 5.22 3dlsA1 PHE 1076 HB2 0.09 0.10 0.03 -0.04 3.15 3.33 3dlsA1 PHE 1076 HB3 0.18 0.15 -0.03 -0.04 3.06 3.33 3dlsA1 PHE 1076 HD2 0.13 -0.00 -0.36 -0.04 7.28 7.01 3dlsA1 PHE 1076 HE2 0.18 -0.02 -0.16 -0.04 7.38 7.34 3dlsA1 PHE 1076 HZ 0.12 -0.02 -0.08 -0.04 7.32 7.30 3dlsA1 PHE 1077 H 0.28 0.61 0.37 -0.55 8.34 9.05 3dlsA1 PHE 1077 HA 0.15 0.24 0.95 -0.75 4.62 5.21 3dlsA1 PHE 1077 HB2 0.05 -0.03 0.22 -0.04 3.15 3.35 3dlsA1 PHE 1077 HB3 0.04 0.02 0.03 -0.04 3.06 3.11 3dlsA1 PHE 1077 HD2 0.04 0.10 0.01 -0.04 7.28 7.40 3dlsA1 PHE 1077 HE2 0.16 0.04 -0.07 -0.04 7.38 7.47 3dlsA1 PHE 1077 HZ 0.33 0.49 0.16 -0.04 7.32 8.26 3dlsA1 GLN 1078 H 0.28 0.59 0.10 -0.55 8.47 8.89 3dlsA1 GLN 1078 HA -0.16 0.19 0.82 -0.75 4.36 4.46 3dlsA1 GLN 1078 HB2 0.26 -0.13 0.09 -0.04 2.15 2.33 3dlsA1 GLN 1078 HB3 -0.33 0.01 -0.07 -0.04 2.02 1.58 3dlsA1 GLN 1078 HG2 -0.47 0.00 -0.08 -0.04 2.40 1.82 3dlsA1 GLN 1078 HG3 -0.07 0.08 -0.10 -0.04 2.39 2.26 3dlsA1 GLN 1078 HE21 0.22 -0.13 -0.28 -0.04 6.97 6.73 3dlsA1 GLN 1078 HE22 0.23 0.51 -0.10 -0.04 7.69 8.28 3dlsA1 LEU 1079 H -0.11 0.64 0.13 -0.55 8.37 8.48 3dlsA1 LEU 1079 HA -0.09 0.15 0.80 -0.75 4.35 4.45 3dlsA1 LEU 1079 HB2 -0.06 -0.03 0.08 -0.04 1.64 1.59 3dlsA1 LEU 1079 HB3 -0.07 -0.04 0.23 -0.04 1.64 1.71 3dlsA1 LEU 1079 HG -0.11 -0.04 -0.03 -0.04 1.64 1.42 3dlsA1 LEU 1079 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.73 3dlsA1 LEU 1079 HD23 -0.10 0.03 -0.14 -0.04 0.89 0.64 3dlsA1 VAL 1080 H -0.14 0.71 0.39 -0.55 8.24 8.66 3dlsA1 VAL 1080 HA -0.15 0.30 1.05 -0.75 4.13 4.57 3dlsA1 VAL 1080 HB -0.17 -0.07 0.12 -0.04 2.12 1.96 3dlsA1 VAL 1080 HG13 -0.48 0.00 -0.20 -0.04 0.97 0.24 3dlsA1 VAL 1080 HG23 -0.15 0.02 -0.25 -0.04 0.95 0.53 3dlsA1 MET 1081 H -0.07 0.82 0.41 -0.55 8.47 9.09 3dlsA1 MET 1081 HA -0.04 0.10 1.15 -0.75 4.52 4.97 3dlsA1 MET 1081 HB2 -0.02 -0.03 0.03 -0.04 2.15 2.09 3dlsA1 MET 1081 HB3 -0.02 0.09 0.08 -0.04 2.03 2.14 3dlsA1 MET 1081 HG2 -0.05 0.06 -0.26 -0.04 2.63 2.34 3dlsA1 MET 1081 HG3 -0.06 -0.11 -0.46 -0.04 2.56 1.90 3dlsA1 MET 1081 HE3 -0.02 0.02 -0.16 -0.04 2.10 1.90 3dlsA1 GLU 1082 H -0.01 0.37 0.18 -0.55 8.60 8.60 3dlsA1 GLU 1082 HA 0.02 0.05 0.54 -0.75 4.29 4.15 3dlsA1 GLU 1082 HB2 0.02 0.07 0.03 -0.04 2.09 2.18 3dlsA1 GLU 1082 HB3 0.01 0.03 0.11 -0.04 1.99 2.09 3dlsA1 GLU 1082 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 3dlsA1 GLU 1082 HG3 0.06 -0.01 -0.48 -0.04 2.34 1.87 3dlsA1 LYS 1083 H 0.02 0.29 0.20 -0.55 8.42 8.38 3dlsA1 LYS 1083 HA 0.03 0.08 0.69 -0.75 4.32 4.36 3dlsA1 LYS 1083 HB2 0.02 -0.06 -0.31 -0.04 1.87 1.48 3dlsA1 LYS 1083 HB3 0.01 0.09 -0.01 -0.04 1.79 1.83 3dlsA1 LYS 1083 HG2 -0.02 0.16 -0.41 -0.04 1.46 1.15 3dlsA1 LYS 1083 HG3 0.01 -0.08 -0.22 -0.04 1.46 1.13 3dlsA1 LYS 1083 HD2 0.03 0.05 -0.19 -0.04 1.69 1.54 3dlsA1 LYS 1083 HD3 0.01 -0.01 -0.13 -0.04 1.68 1.52 3dlsA1 LYS 1083 HE2 -0.01 -0.01 -0.21 -0.04 2.99 2.72 3dlsA1 LYS 1083 HE3 0.01 -0.05 -0.42 -0.04 2.99 2.49 3dlsA1 HIS 1084 H 0.09 0.18 -0.11 -0.55 8.41 8.02 3dlsA1 HIS 1084 HA -0.06 0.16 0.82 -0.75 4.63 4.80 3dlsA1 HIS 1084 HB2 -0.04 0.03 -0.16 -0.04 3.26 3.06 3dlsA1 HIS 1084 HB3 -0.04 -0.03 -0.02 -0.04 3.20 3.06 3dlsA1 HIS 1084 HD2 -0.07 -0.02 -0.54 -0.04 6.97 6.28 3dlsA1 HIS 1084 HE1 -0.06 -0.00 -0.16 -0.04 7.75 7.48 3dlsA1 GLY 1085 H -0.36 0.19 0.06 -0.55 8.43 7.77 3dlsA1 GLY 1085 HA2 -0.33 -0.02 0.34 -0.51 4.01 3.50 3dlsA1 GLY 1085 HA3 -0.30 0.16 0.68 -0.51 4.01 4.04 3dlsA1 SER 1086 H -0.15 0.18 0.16 -0.55 8.46 8.11 3dlsA1 SER 1086 HA -0.05 0.24 0.71 -0.75 4.49 4.64 3dlsA1 SER 1086 HB2 -0.02 0.06 0.12 -0.04 3.95 4.08 3dlsA1 SER 1086 HB3 -0.09 -0.03 0.01 -0.04 3.93 3.79 3dlsA1 GLY 1087 H -0.04 0.22 -0.30 -0.55 8.43 7.77 3dlsA1 GLY 1087 HA2 0.01 0.03 0.17 -0.51 4.01 3.70 3dlsA1 GLY 1087 HA3 0.00 0.13 0.58 -0.51 4.01 4.22 3dlsA1 LEU 1088 H -0.01 0.01 -0.06 -0.55 8.37 7.76 3dlsA1 LEU 1088 HA 0.07 0.09 0.64 -0.75 4.35 4.40 3dlsA1 LEU 1088 HB2 0.06 -0.01 -0.02 -0.04 1.64 1.63 3dlsA1 LEU 1088 HB3 0.01 0.05 0.19 -0.04 1.64 1.84 3dlsA1 LEU 1088 HG 0.13 0.13 -0.19 -0.04 1.64 1.67 3dlsA1 LEU 1088 HD13 0.21 0.02 -0.15 -0.04 0.93 0.97 3dlsA1 LEU 1088 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 3dlsA1 ASP 1089 H 0.08 0.14 0.23 -0.55 8.40 8.30 3dlsA1 ASP 1089 HA 0.06 0.31 0.93 -0.75 4.63 5.17 3dlsA1 ASP 1089 HB2 0.07 0.07 0.32 -0.04 2.71 3.13 3dlsA1 ASP 1089 HB3 0.05 0.06 0.12 -0.04 2.70 2.89 3dlsA1 LEU 1090 H 0.09 0.73 0.40 -0.55 8.37 9.04 3dlsA1 LEU 1090 HA 0.17 0.08 0.33 -0.75 4.35 4.17 3dlsA1 LEU 1090 HB2 0.07 0.12 0.17 -0.04 1.64 1.96 3dlsA1 LEU 1090 HB3 0.14 -0.12 0.06 -0.04 1.64 1.68 3dlsA1 LEU 1090 HG 0.18 0.02 -0.02 -0.04 1.64 1.78 3dlsA1 LEU 1090 HD13 -0.14 0.00 -0.12 -0.04 0.93 0.63 3dlsA1 LEU 1090 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 3dlsA1 PHE 1091 H 0.27 0.16 -0.40 -0.55 8.34 7.82 3dlsA1 PHE 1091 HA 0.09 0.13 0.45 -0.75 4.62 4.54 3dlsA1 PHE 1091 HB2 0.06 -0.14 -0.06 -0.04 3.15 2.97 3dlsA1 PHE 1091 HB3 0.06 -0.03 0.00 -0.04 3.06 3.04 3dlsA1 PHE 1091 HD2 0.07 -0.04 -0.18 -0.04 7.28 7.08 3dlsA1 PHE 1091 HE2 0.05 0.04 -0.06 -0.04 7.38 7.36 3dlsA1 PHE 1091 HZ 0.04 0.04 -0.04 -0.04 7.32 7.32 3dlsA1 ALA 1092 H 0.33 0.06 -0.18 -0.55 8.40 8.07 3dlsA1 ALA 1092 HA 0.19 0.09 0.39 -0.75 4.34 4.26 3dlsA1 ALA 1092 HB3 0.20 0.02 0.06 -0.04 1.41 1.65 3dlsA1 PHE 1093 H 0.29 0.29 -0.40 -0.55 8.34 7.97 3dlsA1 PHE 1093 HA 0.16 0.07 0.51 -0.75 4.62 4.61 3dlsA1 PHE 1093 HB2 -0.04 -0.02 -0.04 -0.04 3.15 3.01 3dlsA1 PHE 1093 HB3 0.04 0.07 0.11 -0.04 3.06 3.23 3dlsA1 PHE 1093 HD2 -0.41 0.01 -0.09 -0.04 7.28 6.75 3dlsA1 PHE 1093 HE2 -0.30 -0.02 -0.13 -0.04 7.38 6.90 3dlsA1 PHE 1093 HZ 0.02 -0.04 -0.15 -0.04 7.32 7.11 3dlsA1 ILE 1094 H 0.11 0.46 -0.09 -0.55 8.25 8.17 3dlsA1 ILE 1094 HA -0.20 0.10 0.44 -0.75 4.18 3.76 3dlsA1 ILE 1094 HB -0.06 -0.04 0.20 -0.04 1.89 1.94 3dlsA1 ILE 1094 HG12 0.03 0.16 0.05 -0.04 1.49 1.69 3dlsA1 ILE 1094 HG13 0.19 -0.07 -0.01 -0.04 1.21 1.28 3dlsA1 ILE 1094 HG23 -0.14 -0.01 -0.11 -0.04 0.93 0.63 3dlsA1 ILE 1094 HD13 0.14 -0.05 -0.17 -0.04 0.88 0.75 3dlsA1 ASP 1095 H -0.21 0.51 -0.11 -0.55 8.40 8.05 3dlsA1 ASP 1095 HA -0.41 0.08 0.47 -0.75 4.63 4.01 3dlsA1 ASP 1095 HB2 -0.38 0.07 0.06 -0.04 2.71 2.42 3dlsA1 ASP 1095 HB3 -0.08 0.03 -0.05 -0.04 2.70 2.56 3dlsA1 ARG 1096 H -0.07 0.26 -0.48 -0.55 8.46 7.62 3dlsA1 ARG 1096 HA -0.09 0.06 0.65 -0.75 4.34 4.20 3dlsA1 ARG 1096 HB2 0.16 0.11 0.10 -0.04 1.90 2.23 3dlsA1 ARG 1096 HB3 -0.40 -0.01 0.15 -0.04 1.80 1.50 3dlsA1 ARG 1096 HG2 0.06 -0.06 -0.03 -0.04 1.67 1.60 3dlsA1 ARG 1096 HG3 0.26 -0.06 0.03 -0.04 1.67 1.86 3dlsA1 HIS 1097 H -0.43 0.20 -0.71 -0.55 8.41 6.93 3dlsA1 HIS 1097 HA -0.12 0.12 0.36 -0.75 4.63 4.24 3dlsA1 HIS 1097 HB2 -0.12 0.01 -0.08 -0.04 3.26 3.04 3dlsA1 HIS 1097 HB3 -0.09 -0.02 0.10 -0.04 3.20 3.15 3dlsA1 HIS 1097 HD2 -0.07 -0.04 -0.07 -0.04 6.97 6.75 3dlsA1 HIS 1097 HE1 -0.03 -0.03 0.06 -0.04 7.75 7.70 3dlsA1 PRO 1098 HA -0.20 0.28 0.44 -0.51 4.44 4.44 3dlsA1 PRO 1098 HB2 -0.28 -0.11 -0.09 -0.04 2.28 1.76 3dlsA1 PRO 1098 HB3 -1.05 -0.03 -0.02 -0.04 2.02 0.88 3dlsA1 PRO 1098 HG2 -0.24 0.01 -0.01 -0.04 2.03 1.76 3dlsA1 PRO 1098 HG3 -0.98 -0.07 -0.18 -0.04 2.03 0.77 3dlsA1 PRO 1098 HD2 -0.19 0.11 0.22 -0.04 3.68 3.78 3dlsA1 PRO 1098 HD3 -0.35 0.29 0.17 -0.04 3.65 3.73 3dlsA1 ARG 1099 H -0.07 0.45 0.23 -0.55 8.46 8.52 3dlsA1 ARG 1099 HA -0.06 0.19 0.94 -0.75 4.34 4.65 3dlsA1 ARG 1099 HB2 -0.04 0.04 0.33 -0.04 1.90 2.19 3dlsA1 ARG 1099 HB3 -0.03 -0.12 0.12 -0.04 1.80 1.72 3dlsA1 ARG 1099 HG2 -0.06 0.01 -0.02 -0.04 1.67 1.56 3dlsA1 ARG 1099 HG3 -0.07 0.16 -0.07 -0.04 1.67 1.63 3dlsA1 ARG 1099 HD2 -0.04 0.15 0.09 -0.04 3.22 3.37 3dlsA1 ARG 1099 HD3 -0.04 -0.12 0.03 -0.04 3.22 3.04 3dlsA1 LEU 1100 H -0.04 0.35 0.02 -0.55 8.37 8.15 3dlsA1 LEU 1100 HA -0.07 0.05 0.84 -0.75 4.35 4.41 3dlsA1 LEU 1100 HB2 0.00 0.13 0.04 -0.04 1.64 1.77 3dlsA1 LEU 1100 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.55 3dlsA1 LEU 1100 HG 0.05 0.03 -0.22 -0.04 1.64 1.46 3dlsA1 LEU 1100 HD13 0.20 0.03 -0.09 -0.04 0.93 1.03 3dlsA1 LEU 1100 HD23 0.08 -0.02 -0.18 -0.04 0.89 0.74 3dlsA1 ASP 1101 H -0.07 0.05 0.17 -0.55 8.40 7.99 3dlsA1 ASP 1101 HA -0.01 0.28 0.79 -0.75 4.63 4.93 3dlsA1 ASP 1101 HB2 0.03 -0.08 0.21 -0.04 2.71 2.83 3dlsA1 ASP 1101 HB3 0.03 0.13 0.10 -0.04 2.70 2.92 3dlsA1 GLU 1102 H 0.04 0.17 0.16 -0.55 8.60 8.42 3dlsA1 GLU 1102 HA 0.20 0.13 0.43 -0.75 4.29 4.30 3dlsA1 GLU 1102 HB2 0.13 0.03 0.15 -0.04 2.09 2.36 3dlsA1 GLU 1102 HB3 0.44 0.01 -0.00 -0.04 1.99 2.39 3dlsA1 GLU 1102 HG2 0.21 0.07 0.01 -0.04 2.34 2.59 3dlsA1 GLU 1102 HG3 0.10 0.07 0.08 -0.04 2.34 2.55 3dlsA1 PRO 1103 HA -0.26 0.18 0.49 -0.51 4.44 4.33 3dlsA1 PRO 1103 HB2 0.07 -0.03 0.02 -0.04 2.28 2.30 3dlsA1 PRO 1103 HB3 -0.04 0.18 0.11 -0.04 2.02 2.22 3dlsA1 PRO 1103 HG2 0.03 0.05 0.08 -0.04 2.03 2.15 3dlsA1 PRO 1103 HG3 -0.04 0.12 0.09 -0.04 2.03 2.15 3dlsA1 PRO 1103 HD2 0.02 0.02 0.09 -0.04 3.68 3.76 3dlsA1 PRO 1103 HD3 0.01 0.07 0.17 -0.04 3.65 3.86 3dlsA1 LEU 1104 H -0.22 0.09 -0.29 -0.55 8.37 7.39 3dlsA1 LEU 1104 HA -0.32 0.09 0.46 -0.75 4.35 3.83 3dlsA1 LEU 1104 HB2 -1.30 -0.01 0.04 -0.04 1.64 0.33 3dlsA1 LEU 1104 HB3 -0.43 0.00 0.08 -0.04 1.64 1.25 3dlsA1 LEU 1104 HG -0.40 0.04 -0.20 -0.04 1.64 1.04 3dlsA1 LEU 1104 HD13 -0.91 -0.01 -0.03 -0.04 0.93 -0.06 3dlsA1 LEU 1104 HD23 -0.96 0.02 -0.05 -0.04 0.89 -0.15 3dlsA1 ALA 1105 H -0.08 0.49 -0.05 -0.55 8.40 8.22 3dlsA1 ALA 1105 HA 0.07 0.03 0.44 -0.75 4.34 4.14 3dlsA1 ALA 1105 HB3 0.19 0.03 0.02 -0.04 1.41 1.61 3dlsA1 SER 1106 H -0.29 0.55 -0.35 -0.55 8.46 7.82 3dlsA1 SER 1106 HA -0.61 -0.07 0.36 -0.75 4.49 3.43 3dlsA1 SER 1106 HB2 -1.57 -0.02 0.08 -0.04 3.95 2.41 3dlsA1 SER 1106 HB3 -0.51 0.21 0.15 -0.04 3.93 3.74 3dlsA1 TYR 1107 H -0.05 0.36 -0.14 -0.55 8.29 7.91 3dlsA1 TYR 1107 HA -0.09 0.06 0.48 -0.75 4.56 4.26 3dlsA1 TYR 1107 HB2 -0.12 -0.01 0.08 -0.04 3.06 2.97 3dlsA1 TYR 1107 HB3 -0.15 0.09 0.15 -0.04 2.98 3.04 3dlsA1 TYR 1107 HD2 -0.01 0.04 -0.04 -0.04 7.15 7.09 3dlsA1 TYR 1107 HE2 0.07 0.01 -0.13 -0.04 6.85 6.75 3dlsA1 ILE 1108 H 0.03 0.51 -0.16 -0.55 8.25 8.09 3dlsA1 ILE 1108 HA -0.12 0.06 0.50 -0.75 4.18 3.88 3dlsA1 ILE 1108 HB 0.08 0.10 0.15 -0.04 1.89 2.18 3dlsA1 ILE 1108 HG12 0.10 0.08 -0.00 -0.04 1.49 1.63 3dlsA1 ILE 1108 HG13 0.08 0.12 0.03 -0.04 1.21 1.40 3dlsA1 ILE 1108 HG23 0.04 -0.03 -0.13 -0.04 0.93 0.77 3dlsA1 ILE 1108 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.76 3dlsA1 PHE 1109 H 0.21 0.72 -0.01 -0.55 8.34 8.70 3dlsA1 PHE 1109 HA 0.03 -0.03 0.37 -0.75 4.62 4.24 3dlsA1 PHE 1109 HB2 0.20 0.03 0.06 -0.04 3.15 3.39 3dlsA1 PHE 1109 HB3 0.27 0.09 0.08 -0.04 3.06 3.46 3dlsA1 PHE 1109 HD2 0.23 0.02 -0.08 -0.04 7.28 7.40 3dlsA1 PHE 1109 HE2 0.08 0.00 -0.05 -0.04 7.38 7.37 3dlsA1 PHE 1109 HZ 0.03 0.00 -0.11 -0.04 7.32 7.20 3dlsA1 ARG 1110 H -0.00 0.67 -0.11 -0.55 8.46 8.46 3dlsA1 ARG 1110 HA -0.20 -0.04 0.41 -0.75 4.34 3.75 3dlsA1 ARG 1110 HB2 -0.05 -0.03 0.13 -0.04 1.90 1.91 3dlsA1 ARG 1110 HB3 -0.04 0.27 0.24 -0.04 1.80 2.23 3dlsA1 ARG 1110 HG2 -0.16 0.17 0.10 -0.04 1.67 1.74 3dlsA1 ARG 1110 HG3 -0.11 -0.14 -0.28 -0.04 1.67 1.10 3dlsA1 ARG 1110 HD2 0.02 -0.12 0.00 -0.04 3.22 3.09 3dlsA1 ARG 1110 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 3dlsA1 GLN 1111 H -0.18 0.41 -0.39 -0.55 8.47 7.76 3dlsA1 GLN 1111 HA -0.11 0.02 0.56 -0.75 4.36 4.07 3dlsA1 GLN 1111 HB2 -0.18 0.28 0.18 -0.04 2.15 2.39 3dlsA1 GLN 1111 HB3 -0.13 -0.05 0.04 -0.04 2.02 1.83 3dlsA1 GLN 1111 HG2 -0.24 -0.09 0.07 -0.04 2.40 2.10 3dlsA1 GLN 1111 HG3 -0.47 0.26 0.13 -0.04 2.39 2.28 3dlsA1 GLN 1111 HE21 -0.30 0.34 0.18 -0.04 6.97 7.16 3dlsA1 GLN 1111 HE22 -0.75 0.35 -0.06 -0.04 7.69 7.19 3dlsA1 LEU 1112 H -0.16 0.39 -0.12 -0.55 8.37 7.94 3dlsA1 LEU 1112 HA -0.12 0.03 0.53 -0.75 4.35 4.04 3dlsA1 LEU 1112 HB2 -0.07 0.03 0.07 -0.04 1.64 1.63 3dlsA1 LEU 1112 HB3 -0.25 0.24 0.14 -0.04 1.64 1.73 3dlsA1 LEU 1112 HG -0.13 -0.04 -0.16 -0.04 1.64 1.27 3dlsA1 LEU 1112 HD13 -0.12 -0.02 -0.00 -0.04 0.93 0.75 3dlsA1 LEU 1112 HD23 0.08 -0.00 -0.08 -0.04 0.89 0.85 3dlsA1 VAL 1113 H -0.34 0.45 -0.21 -0.55 8.24 7.60 3dlsA1 VAL 1113 HA -0.20 -0.03 0.36 -0.75 4.13 3.50 3dlsA1 VAL 1113 HB -0.21 0.21 0.15 -0.04 2.12 2.23 3dlsA1 VAL 1113 HG13 -0.08 -0.01 -0.14 -0.04 0.97 0.71 3dlsA1 VAL 1113 HG23 -0.68 0.09 -0.04 -0.04 0.95 0.27 3dlsA1 SER 1114 H -0.10 0.54 -0.16 -0.55 8.46 8.20 3dlsA1 SER 1114 HA -0.01 0.02 0.46 -0.75 4.49 4.21 3dlsA1 SER 1114 HB2 0.16 0.00 0.03 -0.04 3.95 4.10 3dlsA1 SER 1114 HB3 0.11 -0.05 0.09 -0.04 3.93 4.04 3dlsA1 ALA 1115 H -0.11 0.47 -0.25 -0.55 8.40 7.97 3dlsA1 ALA 1115 HA -0.64 -0.03 0.43 -0.75 4.34 3.35 3dlsA1 ALA 1115 HB3 -0.09 0.04 0.06 -0.04 1.41 1.38 3dlsA1 VAL 1116 H -0.11 0.53 -0.18 -0.55 8.24 7.93 3dlsA1 VAL 1116 HA -0.03 0.00 0.50 -0.75 4.13 3.85 3dlsA1 VAL 1116 HB -0.07 0.10 0.14 -0.04 2.12 2.24 3dlsA1 VAL 1116 HG13 -0.01 -0.03 -0.07 -0.04 0.97 0.82 3dlsA1 VAL 1116 HG23 -0.09 0.04 -0.00 -0.04 0.95 0.86 3dlsA1 GLY 1117 H -0.05 0.92 0.08 -0.55 8.43 8.84 3dlsA1 GLY 1117 HA2 -0.00 -0.06 0.50 -0.51 4.01 3.93 3dlsA1 GLY 1117 HA3 0.00 0.10 0.32 -0.51 4.01 3.92 3dlsA1 TYR 1118 H 0.01 0.54 -0.29 -0.55 8.29 7.99 3dlsA1 TYR 1118 HA -0.02 0.02 0.48 -0.75 4.56 4.29 3dlsA1 TYR 1118 HB2 -0.13 -0.01 0.11 -0.04 3.06 3.00 3dlsA1 TYR 1118 HB3 -0.42 0.11 0.16 -0.04 2.98 2.79 3dlsA1 TYR 1118 HD2 -0.01 0.02 -0.06 -0.04 7.15 7.06 3dlsA1 TYR 1118 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.79 3dlsA1 LEU 1119 H 0.01 0.44 -0.11 -0.55 8.37 8.16 3dlsA1 LEU 1119 HA -0.19 0.04 0.43 -0.75 4.35 3.88 3dlsA1 LEU 1119 HB2 0.02 0.03 0.18 -0.04 1.64 1.83 3dlsA1 LEU 1119 HB3 0.02 0.06 0.01 -0.04 1.64 1.68 3dlsA1 LEU 1119 HG 0.19 0.13 0.04 -0.04 1.64 1.95 3dlsA1 LEU 1119 HD13 0.16 -0.04 -0.12 -0.04 0.93 0.89 3dlsA1 LEU 1119 HD23 0.22 -0.01 -0.10 -0.04 0.89 0.96 3dlsA1 ARG 1120 H -0.03 0.53 -0.14 -0.55 8.46 8.26 3dlsA1 ARG 1120 HA -0.00 0.00 0.46 -0.75 4.34 4.05 3dlsA1 ARG 1120 HB2 0.00 0.06 0.15 -0.04 1.90 2.07 3dlsA1 ARG 1120 HB3 -0.01 0.14 0.17 -0.04 1.80 2.06 3dlsA1 ARG 1120 HG2 0.02 -0.09 0.01 -0.04 1.67 1.57 3dlsA1 ARG 1120 HG3 0.01 0.02 -0.11 -0.04 1.67 1.56 3dlsA1 ARG 1120 HD2 0.04 -0.05 0.01 -0.04 3.22 3.18 3dlsA1 ARG 1120 HD3 0.03 0.02 0.02 -0.04 3.22 3.26 3dlsA1 LEU 1121 H -0.06 0.48 -0.09 -0.55 8.37 8.16 3dlsA1 LEU 1121 HA -0.03 -0.02 0.49 -0.75 4.35 4.04 3dlsA1 LEU 1121 HB2 -0.03 0.04 0.18 -0.04 1.64 1.78 3dlsA1 LEU 1121 HB3 -0.15 0.20 0.12 -0.04 1.64 1.76 3dlsA1 LEU 1121 HG -0.04 0.01 -0.00 -0.04 1.64 1.57 3dlsA1 LEU 1121 HD13 0.00 -0.02 0.07 -0.04 0.93 0.94 3dlsA1 LEU 1121 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 3dlsA1 LYS 1122 H -0.20 0.27 -0.49 -0.55 8.42 7.45 3dlsA1 LYS 1122 HA -0.07 0.09 0.64 -0.75 4.32 4.22 3dlsA1 LYS 1122 HB2 -0.23 0.03 0.15 -0.04 1.87 1.78 3dlsA1 LYS 1122 HB3 -0.08 -0.04 0.11 -0.04 1.79 1.73 3dlsA1 LYS 1122 HG2 -0.52 -0.00 -0.03 -0.04 1.46 0.87 3dlsA1 LYS 1122 HG3 -0.76 -0.07 -0.02 -0.04 1.46 0.57 3dlsA1 LYS 1122 HD2 -0.08 0.00 0.04 -0.04 1.69 1.61 3dlsA1 LYS 1122 HD3 -0.05 0.00 0.04 -0.04 1.68 1.63 3dlsA1 LYS 1122 HE2 -0.11 -0.02 -0.05 -0.04 2.99 2.76 3dlsA1 LYS 1122 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 3dlsA1 ASP 1123 H -0.02 0.46 -0.43 -0.55 8.40 7.87 3dlsA1 ASP 1123 HA 0.05 0.01 0.36 -0.75 4.63 4.29 3dlsA1 ASP 1123 HB2 0.17 0.20 0.31 -0.04 2.71 3.35 3dlsA1 ASP 1123 HB3 0.14 -0.01 0.36 -0.04 2.70 3.15 3dlsA1 ILE 1124 H -0.03 0.89 0.03 -0.55 8.25 8.58 3dlsA1 ILE 1124 HA -0.15 0.26 1.00 -0.75 4.18 4.54 3dlsA1 ILE 1124 HB -0.06 -0.05 0.03 -0.04 1.89 1.77 3dlsA1 ILE 1124 HG12 -0.61 -0.02 -0.18 -0.04 1.49 0.65 3dlsA1 ILE 1124 HG13 -0.22 0.11 -0.49 -0.04 1.21 0.56 3dlsA1 ILE 1124 HG23 -0.03 -0.03 -0.32 -0.04 0.93 0.50 3dlsA1 ILE 1124 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.64 3dlsA1 ILE 1125 H -0.04 0.66 0.20 -0.55 8.25 8.53 3dlsA1 ILE 1125 HA 0.00 0.03 0.72 -0.75 4.18 4.18 3dlsA1 ILE 1125 HB 0.05 0.05 -0.08 -0.04 1.89 1.88 3dlsA1 ILE 1125 HG12 0.03 -0.02 -0.08 -0.04 1.49 1.38 3dlsA1 ILE 1125 HG13 0.02 -0.10 0.06 -0.04 1.21 1.15 3dlsA1 ILE 1125 HG23 -0.10 0.02 -0.09 -0.04 0.93 0.71 3dlsA1 ILE 1125 HD13 0.07 0.02 -0.17 -0.04 0.88 0.76 3dlsA1 HIS 1126 H 0.04 0.14 0.03 -0.55 8.41 8.07 3dlsA1 HIS 1126 HA -0.20 0.13 0.47 -0.75 4.63 4.28 3dlsA1 HIS 1126 HB2 -0.23 0.10 -0.01 -0.04 3.26 3.08 3dlsA1 HIS 1126 HB3 -0.17 -0.09 0.04 -0.04 3.20 2.93 3dlsA1 HIS 1126 HD2 -1.59 -0.01 -0.14 -0.04 6.97 5.19 3dlsA1 HIS 1126 HE1 -0.26 0.15 -0.11 -0.04 7.75 7.49 3dlsA1 ARG 1127 H -0.00 0.03 -0.09 -0.55 8.46 7.85 3dlsA1 ARG 1127 HA -0.08 -0.02 0.19 -0.75 4.34 3.67 3dlsA1 ARG 1127 HB2 -0.24 0.32 -0.35 -0.04 1.90 1.58 3dlsA1 ARG 1127 HB3 -0.24 -0.11 0.00 -0.04 1.80 1.42 3dlsA1 ARG 1127 HG2 -0.20 -0.08 -0.12 -0.04 1.67 1.23 3dlsA1 ARG 1127 HG3 -0.18 -0.12 -0.56 -0.04 1.67 0.76 3dlsA1 ARG 1127 HD2 -0.38 -0.03 -0.11 -0.04 3.22 2.66 3dlsA1 ARG 1127 HD3 -0.25 0.67 -0.09 -0.04 3.22 3.50 3dlsA1 ASP 1128 H 0.37 0.09 -0.58 -0.55 8.40 7.73 3dlsA1 ASP 1128 HA -0.08 0.07 0.60 -0.75 4.63 4.46 3dlsA1 ASP 1128 HB2 -0.19 0.09 -0.28 -0.04 2.71 2.29 3dlsA1 ASP 1128 HB3 -0.02 0.08 0.07 -0.04 2.70 2.79 3dlsA1 ILE 1129 H 0.01 0.08 -0.09 -0.55 8.25 7.70 3dlsA1 ILE 1129 HA -0.27 0.14 0.62 -0.75 4.18 3.92 3dlsA1 ILE 1129 HB -0.02 0.01 0.05 -0.04 1.89 1.89 3dlsA1 ILE 1129 HG12 -0.48 0.11 -0.04 -0.04 1.49 1.04 3dlsA1 ILE 1129 HG13 -0.24 -0.22 -0.07 -0.04 1.21 0.64 3dlsA1 ILE 1129 HG23 -0.07 0.02 -0.16 -0.04 0.93 0.68 3dlsA1 ILE 1129 HD13 -0.08 0.01 -0.01 -0.04 0.88 0.76 3dlsA1 LYS 1130 H -0.19 0.34 0.25 -0.55 8.42 8.27 3dlsA1 LYS 1130 HA -0.34 0.18 0.44 -0.75 4.32 3.86 3dlsA1 LYS 1130 HB2 -0.67 -0.10 0.09 -0.04 1.87 1.15 3dlsA1 LYS 1130 HB3 -1.28 0.15 -0.14 -0.04 1.79 0.48 3dlsA1 LYS 1130 HG2 -0.24 0.29 -0.19 -0.04 1.46 1.27 3dlsA1 LYS 1130 HG3 -0.17 -0.29 -0.18 -0.04 1.46 0.77 3dlsA1 LYS 1130 HD2 -0.19 -0.03 -0.05 -0.04 1.69 1.38 3dlsA1 LYS 1130 HD3 -0.27 0.01 -0.10 -0.04 1.68 1.27 3dlsA1 LYS 1130 HE2 -0.11 0.08 -0.08 -0.04 2.99 2.85 3dlsA1 LYS 1130 HE3 -0.10 -0.07 -0.12 -0.04 2.99 2.66 3dlsA1 ASP 1131 H 0.10 0.23 0.09 -0.55 8.40 8.27 3dlsA1 ASP 1131 HA 0.09 0.17 0.37 -0.75 4.63 4.51 3dlsA1 ASP 1131 HB2 0.21 -0.07 -0.28 -0.04 2.71 2.53 3dlsA1 ASP 1131 HB3 0.19 0.16 -0.03 -0.04 2.70 2.99 3dlsA1 GLU 1132 H 0.03 0.13 -0.14 -0.55 8.60 8.08 3dlsA1 GLU 1132 HA 0.07 -0.02 0.56 -0.75 4.29 4.14 3dlsA1 GLU 1132 HB2 -0.08 0.01 0.03 -0.04 2.09 2.02 3dlsA1 GLU 1132 HB3 -0.07 0.07 0.03 -0.04 1.99 1.98 3dlsA1 GLU 1132 HG2 -0.08 -0.08 0.05 -0.04 2.34 2.18 3dlsA1 GLU 1132 HG3 -0.21 0.01 0.02 -0.04 2.34 2.12 3dlsA1 ASN 1133 H -0.06 0.23 -0.39 -0.55 8.53 7.77 3dlsA1 ASN 1133 HA -0.02 0.15 0.78 -0.75 4.76 4.91 3dlsA1 ASN 1133 HB2 -0.11 -0.03 0.17 -0.04 2.88 2.87 3dlsA1 ASN 1133 HB3 -0.07 0.13 0.22 -0.04 2.79 3.03 3dlsA1 ASN 1133 HD21 -0.05 -0.10 0.01 -0.04 7.03 6.85 3dlsA1 ASN 1133 HD22 -0.01 0.77 0.21 -0.04 7.74 8.67 3dlsA1 ILE 1134 H -0.00 0.23 -0.30 -0.55 8.25 7.63 3dlsA1 ILE 1134 HA -0.04 0.30 1.01 -0.75 4.18 4.70 3dlsA1 ILE 1134 HB 0.01 -0.06 0.10 -0.04 1.89 1.91 3dlsA1 ILE 1134 HG12 -0.08 0.03 -0.06 -0.04 1.49 1.33 3dlsA1 ILE 1134 HG13 -0.08 -0.08 -0.44 -0.04 1.21 0.56 3dlsA1 ILE 1134 HG23 -0.03 0.02 -0.18 -0.04 0.93 0.70 3dlsA1 ILE 1134 HD13 0.00 -0.03 -0.17 -0.04 0.88 0.64 3dlsA1 VAL 1135 H -0.02 0.70 0.27 -0.55 8.24 8.65 3dlsA1 VAL 1135 HA 0.03 0.20 0.86 -0.75 4.13 4.46 3dlsA1 VAL 1135 HB 0.02 0.03 -0.04 -0.04 2.12 2.09 3dlsA1 VAL 1135 HG13 0.14 -0.02 -0.16 -0.04 0.97 0.89 3dlsA1 VAL 1135 HG23 0.03 -0.01 -0.33 -0.04 0.95 0.60 3dlsA1 ILE 1136 H 0.00 0.62 0.25 -0.55 8.25 8.58 3dlsA1 ILE 1136 HA 0.06 0.26 1.02 -0.75 4.18 4.75 3dlsA1 ILE 1136 HB -0.13 -0.05 -0.18 -0.04 1.89 1.49 3dlsA1 ILE 1136 HG12 -0.00 0.12 -0.17 -0.04 1.49 1.39 3dlsA1 ILE 1136 HG13 0.00 0.07 -0.20 -0.04 1.21 1.03 3dlsA1 ILE 1136 HG23 -0.20 0.02 -0.10 -0.04 0.93 0.61 3dlsA1 ILE 1136 HD13 -0.23 -0.02 -0.14 -0.04 0.88 0.46 3dlsA1 ALA 1137 H -0.04 0.65 0.19 -0.55 8.40 8.65 3dlsA1 ALA 1137 HA -0.51 0.12 0.86 -0.75 4.34 4.05 3dlsA1 ALA 1137 HB3 -0.62 -0.02 0.04 -0.04 1.41 0.77 3dlsA1 GLU 1138 H -0.65 0.15 0.16 -0.55 8.60 7.72 3dlsA1 GLU 1138 HA -1.71 0.18 0.37 -0.75 4.29 2.38 3dlsA1 GLU 1138 HB2 -0.56 0.01 0.11 -0.04 2.09 1.61 3dlsA1 GLU 1138 HB3 -0.66 0.00 0.13 -0.04 1.99 1.42 3dlsA1 GLU 1138 HG2 -2.81 0.06 0.00 -0.04 2.34 -0.45 3dlsA1 GLU 1138 HG3 -1.07 -0.06 0.05 -0.04 2.34 1.22 3dlsA1 ASP 1139 H -0.30 0.03 -0.19 -0.55 8.40 7.39 3dlsA1 ASP 1139 HA -0.10 0.23 0.79 -0.75 4.63 4.80 3dlsA1 ASP 1139 HB2 0.05 0.07 0.15 -0.04 2.71 2.93 3dlsA1 ASP 1139 HB3 -0.06 0.02 0.08 -0.04 2.70 2.70 3dlsA1 PHE 1140 H -0.33 0.31 -0.40 -0.55 8.34 7.37 3dlsA1 PHE 1140 HA 0.15 0.12 0.19 -0.75 4.62 4.33 3dlsA1 PHE 1140 HB2 0.26 0.13 0.01 -0.04 3.15 3.51 3dlsA1 PHE 1140 HB3 0.21 -0.01 0.08 -0.04 3.06 3.29 3dlsA1 PHE 1140 HD2 0.14 0.06 -0.22 -0.04 7.28 7.22 3dlsA1 PHE 1140 HE2 0.15 0.06 -0.20 -0.04 7.38 7.34 3dlsA1 PHE 1140 HZ 0.21 -0.04 -0.48 -0.04 7.32 6.97 3dlsA1 THR 1141 H 0.11 -0.10 -0.51 -0.55 8.28 7.22 3dlsA1 THR 1141 HA 0.05 0.16 0.62 -0.75 4.39 4.47 3dlsA1 THR 1141 HB 0.12 -0.17 -0.00 -0.04 4.32 4.22 3dlsA1 THR 1141 HG23 0.07 0.01 -0.16 -0.04 1.22 1.10 3dlsA1 ILE 1142 H -0.06 0.20 0.17 -0.55 8.25 8.01 3dlsA1 ILE 1142 HA 0.03 0.29 1.17 -0.75 4.18 4.90 3dlsA1 ILE 1142 HB -0.05 -0.00 -0.05 -0.04 1.89 1.75 3dlsA1 ILE 1142 HG12 -0.10 0.05 0.07 -0.04 1.49 1.48 3dlsA1 ILE 1142 HG13 -0.09 -0.03 -0.15 -0.04 1.21 0.90 3dlsA1 ILE 1142 HG23 -0.02 0.01 -0.24 -0.04 0.93 0.63 3dlsA1 ILE 1142 HD13 -0.05 -0.04 -0.10 -0.04 0.88 0.65 3dlsA1 LYS 1143 H -0.14 0.67 0.29 -0.55 8.42 8.70 3dlsA1 LYS 1143 HA -0.15 0.25 0.66 -0.75 4.32 4.33 3dlsA1 LYS 1143 HB2 -0.46 -0.04 -0.08 -0.04 1.87 1.24 3dlsA1 LYS 1143 HB3 -0.12 -0.02 -0.24 -0.04 1.79 1.36 3dlsA1 LYS 1143 HG2 -0.17 -0.07 -0.44 -0.04 1.46 0.74 3dlsA1 LYS 1143 HG3 -0.17 -0.03 -0.53 -0.04 1.46 0.69 3dlsA1 LYS 1143 HD2 -0.56 0.10 -0.34 -0.04 1.69 0.84 3dlsA1 LYS 1143 HD3 -1.08 -0.12 -0.24 -0.04 1.68 0.20 3dlsA1 LYS 1143 HE2 -0.13 -0.06 -0.15 -0.04 2.99 2.61 3dlsA1 LYS 1143 HE3 -0.15 0.31 -0.11 -0.04 2.99 3.00 3dlsA1 LEU 1144 H -0.03 0.82 0.28 -0.55 8.37 8.89 3dlsA1 LEU 1144 HA -0.07 0.16 0.95 -0.75 4.35 4.64 3dlsA1 LEU 1144 HB2 -0.07 0.03 0.19 -0.04 1.64 1.76 3dlsA1 LEU 1144 HB3 0.10 -0.07 0.20 -0.04 1.64 1.83 3dlsA1 LEU 1144 HG -0.33 0.07 -0.09 -0.04 1.64 1.25 3dlsA1 LEU 1144 HD13 -0.43 0.03 0.11 -0.04 0.93 0.59 3dlsA1 LEU 1144 HD23 -0.24 -0.03 -0.06 -0.04 0.89 0.52 3dlsA1 ILE 1145 H -0.02 0.63 0.30 -0.55 8.25 8.61 3dlsA1 ILE 1145 HA 0.24 0.12 0.75 -0.75 4.18 4.53 3dlsA1 ILE 1145 HB 0.07 -0.12 0.07 -0.04 1.89 1.88 3dlsA1 ILE 1145 HG12 0.01 -0.00 -0.33 -0.04 1.49 1.13 3dlsA1 ILE 1145 HG13 0.01 0.13 -0.12 -0.04 1.21 1.19 3dlsA1 ILE 1145 HG23 0.04 0.01 -0.25 -0.04 0.93 0.69 3dlsA1 ILE 1145 HD13 0.02 0.01 -0.12 -0.04 0.88 0.76 3dlsA1 ASP 1146 H 0.17 0.11 0.08 -0.55 8.40 8.20 3dlsA1 ASP 1146 HA 0.07 -0.05 0.38 -0.75 4.63 4.28 3dlsA1 ASP 1146 HB2 0.02 0.01 -0.09 -0.04 2.71 2.61 3dlsA1 ASP 1146 HB3 0.01 0.18 -0.02 -0.04 2.70 2.83 3dlsA1 PHE 1147 H 0.23 0.13 0.05 -0.55 8.34 8.19 3dlsA1 PHE 1147 HA -0.32 0.24 0.63 -0.75 4.62 4.42 3dlsA1 PHE 1147 HB2 -0.08 0.02 0.08 -0.04 3.15 3.13 3dlsA1 PHE 1147 HB3 -0.13 0.04 0.18 -0.04 3.06 3.11 3dlsA1 PHE 1147 HD2 -0.04 -0.10 -0.22 -0.04 7.28 6.88 3dlsA1 PHE 1147 HE2 0.04 0.05 -0.27 -0.04 7.38 7.16 3dlsA1 PHE 1147 HZ 0.05 -0.00 -0.13 -0.04 7.32 7.19 3dlsA1 GLY 1148 H -0.10 0.15 -0.46 -0.55 8.43 7.46 3dlsA1 GLY 1148 HA2 -0.08 -0.01 0.34 -0.51 4.01 3.75 3dlsA1 GLY 1148 HA3 -0.09 0.04 0.25 -0.51 4.01 3.69 3dlsA1 SER 1149 H -0.27 0.08 -0.30 -0.55 8.46 7.43 3dlsA1 SER 1149 HA -0.15 0.19 0.85 -0.75 4.49 4.63 3dlsA1 SER 1149 HB2 -0.30 0.09 -0.15 -0.04 3.95 3.55 3dlsA1 SER 1149 HB3 -0.22 -0.05 -0.03 -0.04 3.93 3.58 3dlsA1 ALA 1150 H -0.21 0.05 -0.29 -0.55 8.40 7.40 3dlsA1 ALA 1150 HA -0.22 0.15 0.39 -0.75 4.34 3.91 3dlsA1 ALA 1150 HB3 -0.08 -0.01 0.06 -0.04 1.41 1.34 3dlsA1 ALA 1151 H -0.13 0.58 0.32 -0.55 8.40 8.63 3dlsA1 ALA 1151 HA 0.01 0.10 0.74 -0.75 4.34 4.43 3dlsA1 ALA 1151 HB3 0.06 0.01 -0.05 -0.04 1.41 1.40 3dlsA1 TYR 1152 H 0.28 0.10 0.15 -0.55 8.29 8.27 3dlsA1 TYR 1152 HA 0.08 0.33 1.01 -0.75 4.56 5.22 3dlsA1 TYR 1152 HB2 0.06 -0.09 0.11 -0.04 3.06 3.10 3dlsA1 TYR 1152 HB3 0.04 0.15 0.04 -0.04 2.98 3.17 3dlsA1 TYR 1152 HD2 0.03 0.07 0.04 -0.04 7.15 7.25 3dlsA1 TYR 1152 HE2 0.00 0.03 -0.05 -0.04 6.85 6.79 3dlsA1 LEU 1153 H 0.18 0.73 0.29 -0.55 8.37 9.02 3dlsA1 LEU 1153 HA 0.20 0.09 0.76 -0.75 4.35 4.64 3dlsA1 LEU 1153 HB2 0.11 0.04 0.14 -0.04 1.64 1.89 3dlsA1 LEU 1153 HB3 0.09 -0.03 -0.07 -0.04 1.64 1.60 3dlsA1 LEU 1153 HG 0.10 -0.05 -0.01 -0.04 1.64 1.65 3dlsA1 LEU 1153 HD13 0.24 -0.01 0.02 -0.04 0.93 1.15 3dlsA1 LEU 1153 HD23 0.08 -0.02 -0.22 -0.04 0.89 0.69 3dlsA1 GLU 1154 H 0.01 0.25 0.16 -0.55 8.60 8.48 3dlsA1 GLU 1154 HA 0.02 0.17 0.82 -0.75 4.29 4.55 3dlsA1 GLU 1154 HB2 -0.05 -0.02 -0.03 -0.04 2.09 1.95 3dlsA1 GLU 1154 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 3dlsA1 GLU 1154 HG2 0.01 0.04 -0.06 -0.04 2.34 2.29 3dlsA1 GLU 1154 HG3 0.07 0.00 -0.64 -0.04 2.34 1.73 3dlsA1 ARG 1155 H -0.00 0.16 0.12 -0.55 8.46 8.19 3dlsA1 ARG 1155 HA 0.00 -0.01 0.40 -0.75 4.34 3.98 3dlsA1 ARG 1155 HB2 0.00 0.02 0.15 -0.04 1.90 2.03 3dlsA1 ARG 1155 HB3 -0.01 0.02 0.15 -0.04 1.80 1.93 3dlsA1 ARG 1155 HG2 -0.00 0.01 -0.00 -0.04 1.67 1.63 3dlsA1 ARG 1155 HG3 -0.00 0.01 -0.03 -0.04 1.67 1.61 3dlsA1 GLY 1156 H -0.01 0.11 0.27 -0.55 8.43 8.26 3dlsA1 GLY 1156 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 3dlsA1 GLY 1156 HA3 -0.01 0.07 0.43 -0.51 4.01 3.99 3dlsA1 LYS 1157 H -0.05 0.32 0.01 -0.55 8.42 8.15 3dlsA1 LYS 1157 HA -0.07 0.13 0.79 -0.75 4.32 4.42 3dlsA1 LYS 1157 HB2 -0.10 -0.01 -0.15 -0.04 1.87 1.58 3dlsA1 LYS 1157 HB3 -0.15 0.01 0.09 -0.04 1.79 1.70 3dlsA1 LYS 1157 HG2 -0.41 0.11 -0.17 -0.04 1.46 0.95 3dlsA1 LYS 1157 HG3 -0.18 -0.02 0.03 -0.04 1.46 1.25 3dlsA1 LYS 1157 HD2 -0.16 -0.04 -0.04 -0.04 1.69 1.41 3dlsA1 LYS 1157 HD3 -0.37 -0.03 -0.02 -0.04 1.68 1.23 3dlsA1 LYS 1157 HE2 -1.11 -0.01 -0.09 -0.04 2.99 1.74 3dlsA1 LYS 1157 HE3 -0.26 -0.02 -0.00 -0.04 2.99 2.66 3dlsA1 LEU 1158 H -0.06 0.19 0.19 -0.55 8.37 8.14 3dlsA1 LEU 1158 HA -0.21 0.23 0.76 -0.75 4.35 4.38 3dlsA1 LEU 1158 HB2 -0.16 -0.02 -0.03 -0.04 1.64 1.39 3dlsA1 LEU 1158 HB3 -0.37 0.00 -0.14 -0.04 1.64 1.08 3dlsA1 LEU 1158 HG -0.05 -0.01 -0.34 -0.04 1.64 1.20 3dlsA1 LEU 1158 HD13 -0.08 0.01 -0.13 -0.04 0.93 0.69 3dlsA1 LEU 1158 HD23 -0.05 0.01 -0.23 -0.04 0.89 0.58 3dlsA1 PHE 1159 H -0.35 0.74 0.31 -0.55 8.34 8.50 3dlsA1 PHE 1159 HA -0.12 0.13 0.89 -0.75 4.62 4.76 3dlsA1 PHE 1159 HB2 -1.52 -0.05 0.15 -0.04 3.15 1.69 3dlsA1 PHE 1159 HB3 -0.42 0.04 0.08 -0.04 3.06 2.72 3dlsA1 PHE 1159 HD2 -0.14 -0.00 -0.07 -0.04 7.28 7.03 3dlsA1 PHE 1159 HE2 0.02 0.03 -0.01 -0.04 7.38 7.38 3dlsA1 PHE 1159 HZ 0.03 0.23 -0.13 -0.04 7.32 7.41 3dlsA1 TYR 1160 H 0.21 0.13 0.17 -0.55 8.29 8.26 3dlsA1 TYR 1160 HA 0.00 0.20 0.81 -0.75 4.56 4.82 3dlsA1 TYR 1160 HB2 -0.00 -0.01 0.06 -0.04 3.06 3.07 3dlsA1 TYR 1160 HB3 0.01 0.02 0.13 -0.04 2.98 3.10 3dlsA1 TYR 1160 HD2 -0.04 0.04 -0.06 -0.04 7.15 7.05 3dlsA1 TYR 1160 HE2 -0.05 0.01 -0.03 -0.04 6.85 6.74 3dlsA1 THR 1161 H 0.16 0.08 0.04 -0.55 8.28 8.01 3dlsA1 THR 1161 HA 0.16 0.21 0.62 -0.75 4.39 4.63 3dlsA1 THR 1161 HB 0.10 0.09 -0.06 -0.04 4.32 4.40 3dlsA1 THR 1161 HG23 0.09 0.00 -0.07 -0.04 1.22 1.21 3dlsA1 PHE 1162 H 0.26 0.22 0.05 -0.55 8.34 8.32 3dlsA1 PHE 1162 HA 0.18 0.12 0.85 -0.75 4.62 5.01 3dlsA1 PHE 1162 HB2 0.08 0.08 -0.02 -0.04 3.15 3.24 3dlsA1 PHE 1162 HB3 0.03 0.04 0.06 -0.04 3.06 3.16 3dlsA1 PHE 1162 HD2 -0.12 0.06 -0.10 -0.04 7.28 7.08 3dlsA1 PHE 1162 HE2 -0.11 -0.03 -0.40 -0.04 7.38 6.80 3dlsA1 PHE 1162 HZ -0.00 0.10 -0.26 -0.04 7.32 7.11 3dlsA1 CYS 1163 H -0.47 0.15 0.06 -0.55 8.50 7.69 3dlsA1 CYS 1163 HA -0.17 0.21 0.77 -0.75 4.58 4.64 3dlsA1 CYS 1163 HB2 -0.21 0.05 0.00 -0.04 2.97 2.77 3dlsA1 CYS 1163 HB3 -0.16 0.01 0.11 -0.04 2.97 2.90 3dlsA1 GLY 1164 H -1.64 -0.07 -0.14 -0.55 8.43 6.04 3dlsA1 GLY 1164 HA2 -0.32 0.20 0.59 -0.51 4.01 3.96 3dlsA1 GLY 1164 HA3 -0.60 0.05 0.35 -0.51 4.01 3.30 3dlsA1 THR 1165 H -0.01 0.18 0.08 -0.55 8.28 7.99 3dlsA1 THR 1165 HA 0.09 0.17 0.73 -0.75 4.39 4.63 3dlsA1 THR 1165 HB 0.09 -0.00 0.09 -0.04 4.32 4.46 3dlsA1 THR 1165 HG23 0.18 -0.04 -0.05 -0.04 1.22 1.27 3dlsA1 ILE 1166 H 0.20 0.25 0.10 -0.55 8.25 8.24 3dlsA1 ILE 1166 HA 0.24 0.08 0.25 -0.75 4.18 4.00 3dlsA1 ILE 1166 HB 0.12 0.00 0.10 -0.04 1.89 2.07 3dlsA1 ILE 1166 HG12 0.34 0.00 -0.10 -0.04 1.49 1.69 3dlsA1 ILE 1166 HG13 0.12 0.05 -0.00 -0.04 1.21 1.34 3dlsA1 ILE 1166 HG23 0.01 0.02 -0.06 -0.04 0.93 0.86 3dlsA1 ILE 1166 HD13 -0.08 0.01 -0.04 -0.04 0.88 0.73 3dlsA1 GLU 1167 H 0.22 0.04 -0.28 -0.55 8.60 8.03 3dlsA1 GLU 1167 HA 0.10 0.18 0.58 -0.75 4.29 4.40 3dlsA1 GLU 1167 HB2 0.29 -0.06 -0.06 -0.04 2.09 2.22 3dlsA1 GLU 1167 HB3 0.06 0.06 0.05 -0.04 1.99 2.12 3dlsA1 GLU 1167 HG2 0.11 0.07 -0.00 -0.04 2.34 2.48 3dlsA1 GLU 1167 HG3 0.10 0.01 -0.04 -0.04 2.34 2.38 3dlsA1 TYR 1168 H 0.41 0.43 -0.34 -0.55 8.29 8.25 3dlsA1 TYR 1168 HA 0.27 0.19 0.74 -0.75 4.56 5.01 3dlsA1 TYR 1168 HB2 0.17 0.02 0.08 -0.04 3.06 3.29 3dlsA1 TYR 1168 HB3 0.19 -0.01 0.15 -0.04 2.98 3.27 3dlsA1 TYR 1168 HD2 0.11 0.00 -0.03 -0.04 7.15 7.19 3dlsA1 TYR 1168 HE2 0.09 -0.02 -0.08 -0.04 6.85 6.80 3dlsA1 CYS 1169 H 0.15 0.20 -0.42 -0.55 8.50 7.88 3dlsA1 CYS 1169 HA -0.09 -0.04 0.38 -0.75 4.58 4.07 3dlsA1 CYS 1169 HB2 -0.26 -0.11 0.03 -0.04 2.97 2.60 3dlsA1 CYS 1169 HB3 -0.30 0.13 0.04 -0.04 2.97 2.81 3dlsA1 ALA 1170 H -0.42 0.02 0.17 -0.55 8.40 7.62 3dlsA1 ALA 1170 HA -2.36 0.26 0.45 -0.75 4.34 1.93 3dlsA1 ALA 1170 HB3 -0.45 0.00 0.12 -0.04 1.41 1.04 3dlsA1 PRO 1171 HA -0.44 0.06 0.34 -0.51 4.44 3.89 3dlsA1 PRO 1171 HB2 -0.31 0.04 -0.03 -0.04 2.28 1.94 3dlsA1 PRO 1171 HB3 -0.41 0.02 -0.19 -0.04 2.02 1.40 3dlsA1 PRO 1171 HG2 -0.47 0.15 0.20 -0.04 2.03 1.86 3dlsA1 PRO 1171 HG3 -0.57 0.26 0.09 -0.04 2.03 1.76 3dlsA1 PRO 1171 HD2 -1.82 0.08 0.20 -0.04 3.68 2.10 3dlsA1 PRO 1171 HD3 -2.37 0.23 0.14 -0.04 3.65 1.62 3dlsA1 GLU 1172 H -0.34 0.21 -0.10 -0.55 8.60 7.82 3dlsA1 GLU 1172 HA -0.15 0.10 0.36 -0.75 4.29 3.84 3dlsA1 GLU 1172 HB2 -0.09 0.02 0.09 -0.04 2.09 2.07 3dlsA1 GLU 1172 HB3 -0.13 0.10 0.14 -0.04 1.99 2.06 3dlsA1 GLU 1172 HG2 -0.13 0.03 -0.24 -0.04 2.34 1.95 3dlsA1 GLU 1172 HG3 -0.06 -0.02 -0.05 -0.04 2.34 2.17 3dlsA1 VAL 1173 H -0.33 0.25 -0.52 -0.55 8.24 7.09 3dlsA1 VAL 1173 HA -0.12 0.23 0.67 -0.75 4.13 4.16 3dlsA1 VAL 1173 HB -0.46 0.05 0.06 -0.04 2.12 1.73 3dlsA1 VAL 1173 HG13 -0.33 0.02 -0.13 -0.04 0.97 0.49 3dlsA1 VAL 1173 HG23 -0.20 0.01 -0.08 -0.04 0.95 0.64 3dlsA1 LEU 1174 H -0.35 0.49 -0.00 -0.55 8.37 7.96 3dlsA1 LEU 1174 HA -0.22 0.01 0.45 -0.75 4.35 3.84 3dlsA1 LEU 1174 HB2 -0.27 0.10 0.05 -0.04 1.64 1.48 3dlsA1 LEU 1174 HB3 -0.18 -0.05 0.02 -0.04 1.64 1.39 3dlsA1 LEU 1174 HG -0.37 -0.04 -0.14 -0.04 1.64 1.05 3dlsA1 LEU 1174 HD13 -0.26 0.02 -0.11 -0.04 0.93 0.54 3dlsA1 LEU 1174 HD23 -0.17 -0.00 0.02 -0.04 0.89 0.69 3dlsA1 MET 1175 H -0.16 0.19 -0.72 -0.55 8.47 7.23 3dlsA1 MET 1175 HA -0.08 0.12 0.70 -0.75 4.52 4.50 3dlsA1 MET 1175 HB2 -0.11 0.08 -0.01 -0.04 2.15 2.07 3dlsA1 MET 1175 HB3 -0.08 -0.05 0.11 -0.04 2.03 1.97 3dlsA1 MET 1175 HG2 -0.10 -0.03 -0.10 -0.04 2.63 2.36 3dlsA1 MET 1175 HG3 -0.16 0.25 -0.07 -0.04 2.56 2.54 3dlsA1 MET 1175 HE3 -0.07 -0.01 -0.02 -0.04 2.10 1.96 3dlsA1 GLY 1176 H -0.09 0.46 -0.32 -0.55 8.43 7.94 3dlsA1 GLY 1176 HA2 -0.02 0.01 0.19 -0.51 4.01 3.68 3dlsA1 GLY 1176 HA3 -0.02 0.07 0.33 -0.51 4.01 3.87 3dlsA1 ASN 1177 H -0.05 0.18 0.08 -0.55 8.53 8.19 3dlsA1 ASN 1177 HA -0.03 0.18 0.79 -0.75 4.76 4.95 3dlsA1 ASN 1177 HB2 -0.05 0.17 0.09 -0.04 2.88 3.06 3dlsA1 ASN 1177 HB3 -0.03 0.02 0.02 -0.04 2.79 2.76 3dlsA1 ASN 1177 HD21 -0.05 -0.04 -0.05 -0.04 7.03 6.85 3dlsA1 ASN 1177 HD22 -0.07 0.17 0.05 -0.04 7.74 7.85 3dlsA1 PRO 1178 HA -0.18 0.19 0.67 -0.51 4.44 4.61 3dlsA1 PRO 1178 HB2 -0.49 -0.07 -0.04 -0.04 2.28 1.64 3dlsA1 PRO 1178 HB3 -1.19 0.08 -0.04 -0.04 2.02 0.82 3dlsA1 PRO 1178 HG2 -0.21 -0.01 0.06 -0.04 2.03 1.83 3dlsA1 PRO 1178 HG3 -0.25 0.07 0.07 -0.04 2.03 1.88 3dlsA1 PRO 1178 HD2 -0.08 0.03 0.23 -0.04 3.68 3.82 3dlsA1 PRO 1178 HD3 -0.04 0.31 0.31 -0.04 3.65 4.19 3dlsA1 TYR 1179 H -0.41 0.39 0.30 -0.55 8.29 8.03 3dlsA1 TYR 1179 HA -0.02 0.19 0.90 -0.75 4.56 4.88 3dlsA1 TYR 1179 HB2 0.04 -0.24 0.06 -0.04 3.06 2.88 3dlsA1 TYR 1179 HB3 -0.01 0.14 -0.12 -0.04 2.98 2.95 3dlsA1 TYR 1179 HD2 0.08 0.01 -0.14 -0.04 7.15 7.06 3dlsA1 TYR 1179 HE2 -0.03 0.04 -0.12 -0.04 6.85 6.70 3dlsA1 ARG 1180 H 0.15 0.10 0.18 -0.55 8.46 8.34 3dlsA1 ARG 1180 HA 0.06 0.30 0.76 -0.75 4.34 4.71 3dlsA1 ARG 1180 HB2 0.07 0.01 0.17 -0.04 1.90 2.11 3dlsA1 ARG 1180 HB3 0.11 -0.13 0.11 -0.04 1.80 1.85 3dlsA1 ARG 1180 HG2 0.07 0.01 0.10 -0.04 1.67 1.81 3dlsA1 ARG 1180 HG3 0.02 0.15 0.13 -0.04 1.67 1.93 3dlsA1 ARG 1180 HD2 0.03 0.02 0.04 -0.04 3.22 3.26 3dlsA1 ARG 1180 HD3 0.04 -0.03 0.04 -0.04 3.22 3.24 3dlsA1 GLY 1181 H 0.31 -0.07 -0.04 -0.55 8.43 8.08 3dlsA1 GLY 1181 HA2 0.37 0.02 0.28 -0.51 4.01 4.17 3dlsA1 GLY 1181 HA3 0.27 0.33 0.81 -0.51 4.01 4.91 3dlsA1 PRO 1182 HA 0.08 0.08 0.45 -0.51 4.44 4.55 3dlsA1 PRO 1182 HB2 0.08 0.01 0.10 -0.04 2.28 2.43 3dlsA1 PRO 1182 HB3 0.06 0.04 0.08 -0.04 2.02 2.16 3dlsA1 PRO 1182 HG2 0.07 0.10 0.04 -0.04 2.03 2.20 3dlsA1 PRO 1182 HG3 0.08 0.09 0.05 -0.04 2.03 2.21 3dlsA1 PRO 1182 HD2 0.13 0.01 -0.13 -0.04 3.68 3.65 3dlsA1 PRO 1182 HD3 0.15 0.31 -0.09 -0.04 3.65 3.98 3dlsA1 GLU 1183 H 0.09 0.08 -0.07 -0.55 8.60 8.15 3dlsA1 GLU 1183 HA 0.09 0.20 0.38 -0.75 4.29 4.21 3dlsA1 GLU 1183 HB2 0.06 -0.09 0.07 -0.04 2.09 2.08 3dlsA1 GLU 1183 HB3 0.07 0.16 0.11 -0.04 1.99 2.29 3dlsA1 GLU 1183 HG2 0.05 0.21 -0.01 -0.04 2.34 2.55 3dlsA1 GLU 1183 HG3 0.06 -0.00 0.02 -0.04 2.34 2.38 3dlsA1 LEU 1184 H 0.06 0.02 -0.18 -0.55 8.37 7.72 3dlsA1 LEU 1184 HA 0.04 0.10 0.58 -0.75 4.35 4.33 3dlsA1 LEU 1184 HB2 -0.19 -0.01 0.09 -0.04 1.64 1.49 3dlsA1 LEU 1184 HB3 -0.13 0.05 0.12 -0.04 1.64 1.64 3dlsA1 LEU 1184 HG -0.01 0.04 -0.16 -0.04 1.64 1.47 3dlsA1 LEU 1184 HD13 -0.21 0.02 0.10 -0.04 0.93 0.79 3dlsA1 LEU 1184 HD23 -0.67 0.01 -0.02 -0.04 0.89 0.18 3dlsA1 GLU 1185 H 0.06 0.50 -0.02 -0.55 8.60 8.60 3dlsA1 GLU 1185 HA 0.08 -0.03 0.52 -0.75 4.29 4.11 3dlsA1 GLU 1185 HB2 0.05 -0.06 0.10 -0.04 2.09 2.14 3dlsA1 GLU 1185 HB3 0.07 0.19 0.18 -0.04 1.99 2.38 3dlsA1 GLU 1185 HG2 0.05 0.06 -0.18 -0.04 2.34 2.22 3dlsA1 GLU 1185 HG3 0.04 -0.07 0.01 -0.04 2.34 2.28 3dlsA1 MET 1186 H 0.11 0.40 -0.22 -0.55 8.47 8.21 3dlsA1 MET 1186 HA 0.10 -0.03 0.38 -0.75 4.52 4.22 3dlsA1 MET 1186 HB2 0.12 0.14 0.17 -0.04 2.15 2.54 3dlsA1 MET 1186 HB3 0.10 0.10 0.03 -0.04 2.03 2.22 3dlsA1 MET 1186 HG2 0.08 0.21 0.07 -0.04 2.63 2.95 3dlsA1 MET 1186 HG3 0.07 0.14 0.08 -0.04 2.56 2.81 3dlsA1 MET 1186 HE3 0.07 0.03 -0.24 -0.04 2.10 1.91 3dlsA1 TRP 1187 H 0.29 0.33 -0.07 -0.55 7.97 7.97 3dlsA1 TRP 1187 HA 0.03 0.35 0.65 -0.75 4.62 4.90 3dlsA1 TRP 1187 HB2 -0.01 0.07 0.18 -0.04 3.23 3.44 3dlsA1 TRP 1187 HB3 -0.00 -0.01 0.23 -0.04 3.23 3.41 3dlsA1 TRP 1187 HD1 0.03 0.25 -0.47 -0.04 7.22 7.00 3dlsA1 TRP 1187 HE1 -0.03 0.05 -0.41 -0.04 10.20 9.77 3dlsA1 TRP 1187 HE3 -0.02 0.14 -0.05 -0.04 7.59 7.62 3dlsA1 TRP 1187 HZ2 -0.26 -0.03 -0.06 -0.04 7.44 7.05 3dlsA1 TRP 1187 HZ3 -0.05 0.03 -0.72 -0.04 7.13 6.35 3dlsA1 TRP 1187 HH2 -0.28 0.09 -0.02 -0.04 7.19 6.94 3dlsA1 SER 1188 H 0.29 0.45 -0.10 -0.55 8.46 8.55 3dlsA1 SER 1188 HA 0.30 0.07 0.52 -0.75 4.49 4.63 3dlsA1 SER 1188 HB2 0.36 0.01 0.18 -0.04 3.95 4.45 3dlsA1 SER 1188 HB3 0.30 0.11 0.18 -0.04 3.93 4.48 3dlsA1 LEU 1189 H 0.13 0.37 -0.32 -0.55 8.37 8.00 3dlsA1 LEU 1189 HA 0.20 -0.00 0.56 -0.75 4.35 4.35 3dlsA1 LEU 1189 HB2 0.14 0.21 0.10 -0.04 1.64 2.05 3dlsA1 LEU 1189 HB3 0.32 -0.04 -0.03 -0.04 1.64 1.85 3dlsA1 LEU 1189 HG 0.08 0.08 -0.01 -0.04 1.64 1.76 3dlsA1 LEU 1189 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.82 3dlsA1 LEU 1189 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.81 3dlsA1 GLY 1190 H -0.05 0.38 -0.35 -0.55 8.43 7.86 3dlsA1 GLY 1190 HA2 -0.15 -0.01 0.47 -0.51 4.01 3.81 3dlsA1 GLY 1190 HA3 -0.29 0.19 0.21 -0.51 4.01 3.61 3dlsA1 VAL 1191 H -0.23 0.45 -0.09 -0.55 8.24 7.82 3dlsA1 VAL 1191 HA -0.25 0.07 0.48 -0.75 4.13 3.68 3dlsA1 VAL 1191 HB -0.21 0.04 0.11 -0.04 2.12 2.02 3dlsA1 VAL 1191 HG13 -0.61 -0.00 -0.05 -0.04 0.97 0.26 3dlsA1 VAL 1191 HG23 -0.24 0.09 0.02 -0.04 0.95 0.78 3dlsA1 THR 1192 H 0.15 0.51 -0.22 -0.55 8.28 8.17 3dlsA1 THR 1192 HA 0.26 -0.06 0.40 -0.75 4.39 4.24 3dlsA1 THR 1192 HB 0.22 0.10 0.05 -0.04 4.32 4.65 3dlsA1 THR 1192 HG23 0.17 -0.04 -0.22 -0.04 1.22 1.09 3dlsA1 LEU 1193 H -0.04 0.56 -0.28 -0.55 8.37 8.07 3dlsA1 LEU 1193 HA -0.28 -0.00 0.41 -0.75 4.35 3.72 3dlsA1 LEU 1193 HB2 -0.96 0.07 0.10 -0.04 1.64 0.80 3dlsA1 LEU 1193 HB3 -0.34 0.13 0.17 -0.04 1.64 1.55 3dlsA1 LEU 1193 HG -0.55 -0.01 -0.25 -0.04 1.64 0.79 3dlsA1 LEU 1193 HD13 -1.00 -0.03 -0.05 -0.04 0.93 -0.19 3dlsA1 LEU 1193 HD23 -0.70 -0.01 -0.10 -0.04 0.89 0.05 3dlsA1 TYR 1194 H -0.04 0.62 -0.15 -0.55 8.29 8.18 3dlsA1 TYR 1194 HA -0.07 -0.05 0.39 -0.75 4.56 4.08 3dlsA1 TYR 1194 HB2 -0.19 0.10 0.14 -0.04 3.06 3.06 3dlsA1 TYR 1194 HB3 -0.18 0.07 0.15 -0.04 2.98 2.98 3dlsA1 TYR 1194 HD2 -0.12 0.10 -0.19 -0.04 7.15 6.90 3dlsA1 TYR 1194 HE2 -0.32 0.04 -0.23 -0.04 6.85 6.31 3dlsA1 THR 1195 H 0.09 0.53 -0.27 -0.55 8.28 8.08 3dlsA1 THR 1195 HA 0.10 0.08 0.35 -0.75 4.39 4.17 3dlsA1 THR 1195 HB 0.13 0.02 0.00 -0.04 4.32 4.43 3dlsA1 THR 1195 HG23 0.09 -0.04 -0.19 -0.04 1.22 1.03 3dlsA1 LEU 1196 H 0.02 0.49 -0.23 -0.55 8.37 8.10 3dlsA1 LEU 1196 HA 0.08 0.01 0.41 -0.75 4.35 4.10 3dlsA1 LEU 1196 HB2 0.09 -0.04 0.07 -0.04 1.64 1.72 3dlsA1 LEU 1196 HB3 -0.01 0.14 0.19 -0.04 1.64 1.92 3dlsA1 LEU 1196 HG 0.09 0.01 -0.24 -0.04 1.64 1.45 3dlsA1 LEU 1196 HD13 0.17 -0.02 -0.04 -0.04 0.93 1.01 3dlsA1 LEU 1196 HD23 0.16 -0.01 -0.01 -0.04 0.89 0.99 3dlsA1 VAL 1197 H -0.21 0.44 -0.08 -0.55 8.24 7.84 3dlsA1 VAL 1197 HA -0.11 0.11 0.47 -0.75 4.13 3.85 3dlsA1 VAL 1197 HB -0.26 -0.06 -0.02 -0.04 2.12 1.74 3dlsA1 VAL 1197 HG13 -0.27 0.05 -0.02 -0.04 0.97 0.69 3dlsA1 VAL 1197 HG23 -1.31 -0.01 -0.14 -0.04 0.95 -0.55 3dlsA1 PHE 1198 H -0.33 0.53 -0.01 -0.55 8.34 7.98 3dlsA1 PHE 1198 HA -0.43 0.09 0.44 -0.75 4.62 3.97 3dlsA1 PHE 1198 HB2 -0.83 0.24 0.09 -0.04 3.15 2.61 3dlsA1 PHE 1198 HB3 -0.58 -0.04 0.08 -0.04 3.06 2.48 3dlsA1 PHE 1198 HD2 -1.13 0.05 0.02 -0.04 7.28 6.18 3dlsA1 PHE 1198 HE2 -0.28 0.05 -0.10 -0.04 7.38 7.01 3dlsA1 PHE 1198 HZ -0.22 -0.06 -0.08 -0.04 7.32 6.92 3dlsA1 GLU 1199 H -0.03 0.26 -0.33 -0.55 8.60 7.96 3dlsA1 GLU 1199 HA -0.01 0.14 0.30 -0.75 4.29 3.97 3dlsA1 GLU 1199 HB2 0.09 0.09 -0.20 -0.04 2.09 2.03 3dlsA1 GLU 1199 HB3 0.03 -0.04 0.20 -0.04 1.99 2.13 3dlsA1 GLU 1199 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.31 3dlsA1 GLU 1199 HG3 0.06 0.10 -0.23 -0.04 2.34 2.22 3dlsA1 GLU 1200 H 0.04 0.25 -0.16 -0.55 8.60 8.19 3dlsA1 GLU 1200 HA 0.01 -0.02 0.38 -0.75 4.29 3.92 3dlsA1 GLU 1200 HB2 0.00 -0.05 0.03 -0.04 2.09 2.03 3dlsA1 GLU 1200 HB3 -0.01 0.17 -0.07 -0.04 1.99 2.04 3dlsA1 GLU 1200 HG2 -0.02 0.08 -0.31 -0.04 2.34 2.04 3dlsA1 GLU 1200 HG3 0.14 0.01 -0.43 -0.04 2.34 2.02 3dlsA1 ASN 1201 H 0.02 0.08 0.04 -0.55 8.53 8.13 3dlsA1 ASN 1201 HA -0.06 0.11 0.52 -0.75 4.76 4.58 3dlsA1 ASN 1201 HB2 -0.01 0.01 0.01 -0.04 2.88 2.85 3dlsA1 ASN 1201 HB3 -0.08 0.05 0.02 -0.04 2.79 2.74 3dlsA1 ASN 1201 HD21 0.14 -0.05 -0.02 -0.04 7.03 7.06 3dlsA1 ASN 1201 HD22 0.07 0.04 0.01 -0.04 7.74 7.81 3dlsA1 PRO 1202 HA -1.01 0.12 0.31 -0.51 4.44 3.35 3dlsA1 PRO 1202 HB2 -2.14 0.05 -0.10 -0.04 2.28 0.05 3dlsA1 PRO 1202 HB3 -2.30 0.01 0.02 -0.04 2.02 -0.29 3dlsA1 PRO 1202 HG2 -0.65 0.06 0.01 -0.04 2.03 1.41 3dlsA1 PRO 1202 HG3 -0.75 0.03 0.04 -0.04 2.03 1.31 3dlsA1 PRO 1202 HD2 -0.30 0.08 0.17 -0.04 3.68 3.60 3dlsA1 PRO 1202 HD3 -0.28 0.17 0.20 -0.04 3.65 3.70 3dlsA1 PHE 1203 H -0.22 0.13 -0.39 -0.55 8.34 7.30 3dlsA1 PHE 1203 HA -0.07 0.15 0.86 -0.75 4.62 4.80 3dlsA1 PHE 1203 HB2 -0.02 0.00 -0.07 -0.04 3.15 3.02 3dlsA1 PHE 1203 HB3 -0.02 0.00 -0.15 -0.04 3.06 2.86 3dlsA1 PHE 1203 HD2 -0.02 0.01 -0.13 -0.04 7.28 7.10 3dlsA1 PHE 1203 HE2 -0.14 -0.02 -0.24 -0.04 7.38 6.94 3dlsA1 PHE 1203 HZ -0.15 0.13 -0.11 -0.04 7.32 7.16 3dlsA1 CYS 1204 H 0.06 0.19 0.07 -0.55 8.50 8.27 3dlsA1 CYS 1204 HA 0.03 0.10 0.43 -0.75 4.58 4.38 3dlsA1 CYS 1204 HB2 0.03 -0.06 0.09 -0.04 2.97 2.99 3dlsA1 CYS 1204 HB3 0.02 -0.00 0.01 -0.04 2.97 2.96 3dlsA1 GLU 1205 H 0.08 0.10 -0.08 -0.55 8.60 8.15 3dlsA1 GLU 1205 HA 0.03 0.24 0.88 -0.75 4.29 4.68 3dlsA1 GLU 1205 HB2 0.02 -0.08 0.06 -0.04 2.09 2.04 3dlsA1 GLU 1205 HB3 0.00 -0.06 0.07 -0.04 1.99 1.96 3dlsA1 GLU 1205 HG2 0.02 -0.02 -0.13 -0.04 2.34 2.17 3dlsA1 GLU 1205 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 3dlsA1 LEU 1206 H 0.00 0.20 0.11 -0.55 8.37 8.14 3dlsA1 LEU 1206 HA -0.02 0.18 0.36 -0.75 4.35 4.12 3dlsA1 LEU 1206 HB2 -0.02 -0.05 0.12 -0.04 1.64 1.65 3dlsA1 LEU 1206 HB3 -0.07 0.06 -0.03 -0.04 1.64 1.56 3dlsA1 LEU 1206 HG -0.04 0.07 0.00 -0.04 1.64 1.64 3dlsA1 LEU 1206 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.81 3dlsA1 LEU 1206 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 3dlsA1 GLU 1207 H -0.04 0.03 -0.28 -0.55 8.60 7.78 3dlsA1 GLU 1207 HA -0.10 0.19 0.47 -0.75 4.29 4.09 3dlsA1 GLU 1207 HB2 -0.03 -0.03 0.04 -0.04 2.09 2.02 3dlsA1 GLU 1207 HB3 -0.05 0.04 0.00 -0.04 1.99 1.94 3dlsA1 GLU 1207 HG2 -0.06 0.07 -0.00 -0.04 2.34 2.31 3dlsA1 GLU 1207 HG3 -0.05 -0.04 -0.03 -0.04 2.34 2.17 3dlsA1 GLU 1208 H -0.03 0.23 -0.27 -0.55 8.60 7.97 3dlsA1 GLU 1208 HA -0.04 0.07 0.55 -0.75 4.29 4.11 3dlsA1 GLU 1208 HB2 0.08 0.04 0.19 -0.04 2.09 2.35 3dlsA1 GLU 1208 HB3 0.03 -0.06 0.10 -0.04 1.99 2.03 3dlsA1 GLU 1208 HG2 0.11 0.29 0.04 -0.04 2.34 2.75 3dlsA1 GLU 1208 HG3 0.34 0.10 -0.09 -0.04 2.34 2.66 3dlsA1 THR 1209 H -0.23 0.19 -0.95 -0.55 8.28 6.75 3dlsA1 THR 1209 HA -0.99 0.12 0.49 -0.75 4.39 3.26 3dlsA1 THR 1209 HB -0.33 0.12 0.05 -0.04 4.32 4.12 3dlsA1 THR 1209 HG23 -0.33 -0.04 -0.12 -0.04 1.22 0.69 3dlsA1 VAL 1210 H -0.17 0.32 -0.14 -0.55 8.24 7.70 3dlsA1 VAL 1210 HA -0.17 0.10 0.44 -0.75 4.13 3.75 3dlsA1 VAL 1210 HB -0.10 -0.00 0.03 -0.04 2.12 2.01 3dlsA1 VAL 1210 HG13 -0.14 0.01 0.03 -0.04 0.97 0.83 3dlsA1 VAL 1210 HG23 -0.07 0.06 0.00 -0.04 0.95 0.90 3dlsA1 GLU 1211 H -0.07 0.04 -0.14 -0.55 8.60 7.89 3dlsA1 GLU 1211 HA -0.01 0.12 0.66 -0.75 4.29 4.31 3dlsA1 ALA 1212 H -0.07 0.08 -0.33 -0.55 8.40 7.53 3dlsA1 ALA 1212 HA 0.04 0.04 0.25 -0.75 4.34 3.93 3dlsA1 ALA 1212 HB3 0.23 0.10 0.04 -0.04 1.41 1.74 3dlsA1 ALA 1213 H 0.13 0.02 -0.17 -0.55 8.40 7.84 3dlsA1 ALA 1213 HA -0.03 0.11 0.62 -0.75 4.34 4.29 3dlsA1 ALA 1213 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 3dlsA1 ILE 1214 H -0.18 0.20 0.17 -0.55 8.25 7.89 3dlsA1 ILE 1214 HA -0.24 0.23 0.95 -0.75 4.18 4.36 3dlsA1 ILE 1214 HB -0.21 -0.02 -0.06 -0.04 1.89 1.56 3dlsA1 ILE 1214 HG12 -0.12 0.09 0.09 -0.04 1.49 1.51 3dlsA1 ILE 1214 HG13 -0.17 -0.03 0.08 -0.04 1.21 1.05 3dlsA1 ILE 1214 HG23 -0.49 0.05 -0.21 -0.04 0.93 0.24 3dlsA1 ILE 1214 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73 3dlsA1 HIS 1215 H -0.08 0.24 0.03 -0.55 8.41 8.06 3dlsA1 HIS 1215 HA -0.11 0.19 0.84 -0.75 4.63 4.79 3dlsA1 HIS 1215 HB2 -0.09 -0.01 0.14 -0.04 3.26 3.26 3dlsA1 HIS 1215 HB3 -0.08 0.02 0.03 -0.04 3.20 3.13 3dlsA1 HIS 1215 HD2 -0.05 0.07 -0.13 -0.04 6.97 6.82 3dlsA1 HIS 1215 HE1 -0.02 -0.03 -0.08 -0.04 7.75 7.58 3dlsA1 PRO 1216 HA -0.72 0.11 0.35 -0.51 4.44 3.67 3dlsA1 PRO 1216 HB2 -0.48 0.13 0.05 -0.04 2.28 1.94 3dlsA1 PRO 1216 HB3 -1.95 -0.00 0.05 -0.04 2.02 0.07 3dlsA1 PRO 1216 HG2 -0.22 -0.01 0.03 -0.04 2.03 1.79 3dlsA1 PRO 1216 HG3 -0.31 0.01 -0.05 -0.04 2.03 1.64 3dlsA1 PRO 1216 HD2 -0.15 0.08 0.12 -0.04 3.68 3.68 3dlsA1 PRO 1216 HD3 -0.20 0.35 -0.21 -0.04 3.65 3.55 3dlsA1 PRO 1217 HA -0.10 0.07 0.40 -0.51 4.44 4.30 3dlsA1 PRO 1217 HB2 -0.23 0.01 0.02 -0.04 2.28 2.04 3dlsA1 PRO 1217 HB3 -0.17 0.00 0.11 -0.04 2.02 1.92 3dlsA1 PRO 1217 HG2 -0.81 0.05 0.09 -0.04 2.03 1.31 3dlsA1 PRO 1217 HG3 -0.35 0.13 0.06 -0.04 2.03 1.83 3dlsA1 PRO 1217 HD2 -1.10 0.02 0.20 -0.04 3.68 2.75 3dlsA1 PRO 1217 HD3 -0.38 0.17 0.19 -0.04 3.65 3.59 3dlsA1 TYR 1218 H -0.05 0.10 -0.23 -0.55 8.29 7.55 3dlsA1 TYR 1218 HA 0.05 0.15 0.78 -0.75 4.56 4.78 3dlsA1 TYR 1218 HB2 0.35 -0.07 -0.12 -0.04 3.06 3.18 3dlsA1 TYR 1218 HB3 0.08 0.03 -0.05 -0.04 2.98 3.00 3dlsA1 TYR 1218 HD2 -0.01 0.05 -0.22 -0.04 7.15 6.93 3dlsA1 TYR 1218 HE2 -0.00 0.08 -0.02 -0.04 6.85 6.87 3dlsA1 LEU 1219 H 0.13 0.14 0.12 -0.55 8.37 8.22 3dlsA1 LEU 1219 HA 0.09 0.12 0.75 -0.75 4.35 4.55 3dlsA1 LEU 1219 HB2 0.05 0.03 0.09 -0.04 1.64 1.77 3dlsA1 LEU 1219 HB3 0.04 -0.03 0.13 -0.04 1.64 1.74 3dlsA1 LEU 1219 HG 0.04 0.01 -0.09 -0.04 1.64 1.55 3dlsA1 LEU 1219 HD13 0.03 0.00 0.04 -0.04 0.93 0.95 3dlsA1 LEU 1219 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3dlsA1 VAL 1220 H 0.09 0.24 0.17 -0.55 8.24 8.20 3dlsA1 VAL 1220 HA 0.05 0.17 0.80 -0.75 4.13 4.39 3dlsA1 VAL 1220 HB -0.03 -0.18 0.11 -0.04 2.12 1.99 3dlsA1 VAL 1220 HG13 -0.05 0.03 -0.27 -0.04 0.97 0.64 3dlsA1 VAL 1220 HG23 0.10 0.06 -0.10 -0.04 0.95 0.97 3dlsA1 SER 1221 H 0.06 0.10 0.14 -0.55 8.46 8.21 3dlsA1 SER 1221 HA 0.04 0.16 0.46 -0.75 4.49 4.40 3dlsA1 SER 1221 HB2 0.08 -0.03 0.18 -0.04 3.95 4.14 3dlsA1 SER 1221 HB3 0.10 0.13 0.16 -0.04 3.93 4.27 3dlsA1 LYS 1222 H 0.03 0.20 0.21 -0.55 8.42 8.31 3dlsA1 LYS 1222 HA -0.00 0.17 0.54 -0.75 4.32 4.28 3dlsA1 GLU 1223 H 0.05 0.05 -0.16 -0.55 8.60 8.00 3dlsA1 GLU 1223 HA 0.03 0.17 0.49 -0.75 4.29 4.23 3dlsA1 GLU 1223 HB2 0.19 -0.03 0.03 -0.04 2.09 2.25 3dlsA1 GLU 1223 HB3 0.20 0.00 -0.03 -0.04 1.99 2.12 3dlsA1 GLU 1223 HG2 0.11 0.07 -0.02 -0.04 2.34 2.45 3dlsA1 GLU 1223 HG3 0.07 0.05 -0.01 -0.04 2.34 2.42 3dlsA1 LEU 1224 H -0.09 0.10 -0.25 -0.55 8.37 7.58 3dlsA1 LEU 1224 HA -0.82 0.12 0.60 -0.75 4.35 3.50 3dlsA1 LEU 1224 HB2 -0.74 -0.04 0.05 -0.04 1.64 0.87 3dlsA1 LEU 1224 HB3 -0.28 0.10 0.05 -0.04 1.64 1.47 3dlsA1 LEU 1224 HG -0.48 0.04 -0.23 -0.04 1.64 0.94 3dlsA1 LEU 1224 HD13 -1.71 -0.00 -0.03 -0.04 0.93 -0.85 3dlsA1 LEU 1224 HD23 -0.44 0.01 -0.06 -0.04 0.89 0.36 3dlsA1 MET 1225 H -0.10 0.32 -0.19 -0.55 8.47 7.95 3dlsA1 MET 1225 HA -0.08 0.07 0.26 -0.75 4.52 4.02 3dlsA1 MET 1225 HB2 -0.03 0.13 0.12 -0.04 2.15 2.33 3dlsA1 MET 1225 HB3 -0.04 0.04 0.05 -0.04 2.03 2.05 3dlsA1 MET 1225 HG2 -0.03 0.02 0.01 -0.04 2.63 2.59 3dlsA1 MET 1225 HG3 -0.05 -0.01 0.05 -0.04 2.56 2.51 3dlsA1 MET 1225 HE3 0.03 -0.02 -0.05 -0.04 2.10 2.02 3dlsA1 SER 1226 H -0.06 0.35 -0.21 -0.55 8.46 7.99 3dlsA1 SER 1226 HA -0.04 0.10 0.47 -0.75 4.49 4.27 3dlsA1 SER 1226 HB2 -0.01 0.00 0.05 -0.04 3.95 3.95 3dlsA1 SER 1226 HB3 -0.01 0.04 0.10 -0.04 3.93 4.01 3dlsA1 LEU 1227 H -0.11 0.18 -0.46 -0.55 8.37 7.43 3dlsA1 LEU 1227 HA -0.03 0.04 0.56 -0.75 4.35 4.16 3dlsA1 LEU 1227 HB2 -0.05 -0.01 0.16 -0.04 1.64 1.70 3dlsA1 LEU 1227 HB3 -0.32 0.11 0.24 -0.04 1.64 1.63 3dlsA1 LEU 1227 HG -0.20 0.05 -0.35 -0.04 1.64 1.09 3dlsA1 LEU 1227 HD13 0.11 -0.02 0.02 -0.04 0.93 1.00 3dlsA1 LEU 1227 HD23 -0.16 -0.03 -0.06 -0.04 0.89 0.60 3dlsA1 VAL 1228 H -0.21 0.65 -0.01 -0.55 8.24 8.12 3dlsA1 VAL 1228 HA -0.17 0.04 0.52 -0.75 4.13 3.77 3dlsA1 VAL 1228 HB -0.07 0.02 0.06 -0.04 2.12 2.08 3dlsA1 VAL 1228 HG13 -0.32 0.05 -0.03 -0.04 0.97 0.63 3dlsA1 VAL 1228 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 3dlsA1 SER 1229 H -0.08 0.47 -0.15 -0.55 8.46 8.16 3dlsA1 SER 1229 HA -0.07 0.12 0.41 -0.75 4.49 4.20 3dlsA1 SER 1229 HB2 -0.04 -0.03 0.12 -0.04 3.95 3.97 3dlsA1 SER 1229 HB3 -0.03 -0.01 0.00 -0.04 3.93 3.85 3dlsA1 GLY 1230 H -0.04 0.39 -0.30 -0.55 8.43 7.93 3dlsA1 GLY 1230 HA2 0.01 0.08 0.53 -0.51 4.01 4.12 3dlsA1 GLY 1230 HA3 0.00 0.03 0.33 -0.51 4.01 3.87 3dlsA1 LEU 1231 H -0.05 0.35 -0.21 -0.55 8.37 7.91 3dlsA1 LEU 1231 HA 0.02 0.03 0.57 -0.75 4.35 4.21 3dlsA1 LEU 1231 HB2 -0.11 0.09 0.17 -0.04 1.64 1.75 3dlsA1 LEU 1231 HB3 -0.07 0.01 0.09 -0.04 1.64 1.64 3dlsA1 LEU 1231 HG 0.02 0.07 0.05 -0.04 1.64 1.73 3dlsA1 LEU 1231 HD13 0.05 -0.04 -0.15 -0.04 0.93 0.74 3dlsA1 LEU 1231 HD23 0.08 0.01 -0.02 -0.04 0.89 0.92 3dlsA1 LEU 1232 H -0.14 0.37 -0.26 -0.55 8.37 7.80 3dlsA1 LEU 1232 HA -0.78 0.10 0.72 -0.75 4.35 3.64 3dlsA1 LEU 1232 HB2 -0.22 0.11 0.13 -0.04 1.64 1.62 3dlsA1 LEU 1232 HB3 -0.37 -0.02 0.16 -0.04 1.64 1.37 3dlsA1 LEU 1232 HG -0.40 -0.05 -0.08 -0.04 1.64 1.07 3dlsA1 LEU 1232 HD13 -0.36 -0.01 -0.12 -0.04 0.93 0.39 3dlsA1 LEU 1232 HD23 -1.24 -0.01 -0.12 -0.04 0.89 -0.52 3dlsA1 GLN 1233 H 0.11 0.17 -0.67 -0.55 8.47 7.54 3dlsA1 GLN 1233 HA 0.12 0.19 0.68 -0.75 4.36 4.60 3dlsA1 GLN 1233 HB2 0.06 0.11 0.03 -0.04 2.15 2.30 3dlsA1 GLN 1233 HB3 0.10 0.02 -0.02 -0.04 2.02 2.08 3dlsA1 GLN 1233 HG2 0.06 -0.01 -0.37 -0.04 2.40 2.03 3dlsA1 GLN 1233 HG3 0.08 -0.03 -0.33 -0.04 2.39 2.08 3dlsA1 GLN 1233 HE21 0.03 -0.05 0.02 -0.04 6.97 6.94 3dlsA1 GLN 1233 HE22 0.04 0.10 0.01 -0.04 7.69 7.80 3dlsA1 PRO 1234 HA 0.04 0.04 0.31 -0.51 4.44 4.32 3dlsA1 PRO 1234 HB2 -0.02 -0.06 -0.03 -0.04 2.28 2.13 3dlsA1 PRO 1234 HB3 -0.05 0.09 0.06 -0.04 2.02 2.09 3dlsA1 PRO 1234 HG2 0.03 0.02 -0.00 -0.04 2.03 2.04 3dlsA1 PRO 1234 HG3 0.09 0.10 -0.33 -0.04 2.03 1.86 3dlsA1 PRO 1234 HD2 0.07 -0.05 0.17 -0.04 3.68 3.83 3dlsA1 PRO 1234 HD3 0.13 0.31 0.29 -0.04 3.65 4.33 3dlsA1 VAL 1235 H 0.04 0.14 -0.19 -0.55 8.24 7.68 3dlsA1 VAL 1235 HA -0.02 0.16 0.73 -0.75 4.13 4.25 3dlsA1 VAL 1235 HB 0.02 -0.01 0.11 -0.04 2.12 2.19 3dlsA1 VAL 1235 HG13 0.00 -0.06 -0.05 -0.04 0.97 0.82 3dlsA1 VAL 1235 HG23 0.00 0.03 0.01 -0.04 0.95 0.95 3dlsA1 PRO 1236 HA 0.05 0.17 0.21 -0.51 4.44 4.37 3dlsA1 PRO 1236 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.23 3dlsA1 PRO 1236 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 3dlsA1 PRO 1236 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 3dlsA1 PRO 1236 HG3 -0.03 0.04 0.10 -0.04 2.03 2.09 3dlsA1 PRO 1236 HD2 -0.02 0.06 0.26 -0.04 3.68 3.93 3dlsA1 PRO 1236 HD3 -0.05 0.33 0.31 -0.04 3.65 4.20 3dlsA1 GLU 1237 H 0.02 0.08 -0.28 -0.55 8.60 7.87 3dlsA1 GLU 1237 HA 0.03 0.12 0.52 -0.75 4.29 4.20 3dlsA1 GLU 1237 HB2 0.02 0.04 0.03 -0.04 2.09 2.13 3dlsA1 GLU 1237 HB3 0.02 -0.01 0.06 -0.04 1.99 2.01 3dlsA1 GLU 1237 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.25 3dlsA1 GLU 1237 HG3 0.01 0.03 -0.02 -0.04 2.34 2.31 3dlsA1 ARG 1238 H 0.03 0.26 -0.23 -0.55 8.46 7.97 3dlsA1 ARG 1238 HA 0.03 0.12 0.72 -0.75 4.34 4.45 3dlsA1 ARG 1238 HB2 0.03 0.08 0.05 -0.04 1.90 2.02 3dlsA1 ARG 1238 HB3 0.03 0.00 0.12 -0.04 1.80 1.91 3dlsA1 ARG 1238 HG2 0.02 0.02 -0.05 -0.04 1.67 1.62 3dlsA1 ARG 1238 HG3 0.02 -0.08 -0.04 -0.04 1.67 1.52 3dlsA1 ARG 1238 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.16 3dlsA1 ARG 1238 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 3dlsA1 ARG 1239 H 0.06 0.14 -0.42 -0.55 8.46 7.68 3dlsA1 ARG 1239 HA 0.07 0.21 0.51 -0.75 4.34 4.37 3dlsA1 ARG 1239 HB2 0.11 0.03 -0.00 -0.04 1.90 1.99 3dlsA1 ARG 1239 HB3 0.09 -0.01 0.08 -0.04 1.80 1.92 3dlsA1 ARG 1239 HG2 0.11 0.04 -0.00 -0.04 1.67 1.78 3dlsA1 ARG 1239 HG3 0.14 -0.02 0.05 -0.04 1.67 1.80 3dlsA1 ARG 1239 HD2 0.17 -0.12 0.08 -0.04 3.22 3.31 3dlsA1 ARG 1239 HD3 0.28 0.02 0.03 -0.04 3.22 3.51 3dlsA1 THR 1240 H 0.05 0.58 0.14 -0.55 8.28 8.50 3dlsA1 THR 1240 HA 0.04 -0.07 0.38 -0.75 4.39 4.00 3dlsA1 THR 1240 HB 0.05 0.00 -0.09 -0.04 4.32 4.24 3dlsA1 THR 1240 HG23 0.06 0.02 -0.11 -0.04 1.22 1.15 3dlsA1 THR 1241 H 0.05 0.03 0.18 -0.55 8.28 7.99 3dlsA1 THR 1241 HA 0.05 0.21 0.69 -0.75 4.39 4.60 3dlsA1 THR 1241 HB 0.04 0.21 0.12 -0.04 4.32 4.64 3dlsA1 THR 1241 HG23 0.04 -0.09 -0.02 -0.04 1.22 1.11 3dlsA1 LEU 1242 H 0.04 0.18 0.15 -0.55 8.37 8.20 3dlsA1 LEU 1242 HA 0.04 0.15 0.45 -0.75 4.35 4.23 3dlsA1 LEU 1242 HB2 0.03 0.05 0.10 -0.04 1.64 1.78 3dlsA1 LEU 1242 HB3 0.03 -0.01 0.13 -0.04 1.64 1.74 3dlsA1 LEU 1242 HG 0.01 0.01 -0.12 -0.04 1.64 1.50 3dlsA1 LEU 1242 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 3dlsA1 LEU 1242 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 3dlsA1 GLU 1243 H 0.03 0.09 -0.03 -0.55 8.60 8.15 3dlsA1 GLU 1243 HA 0.03 0.13 0.41 -0.75 4.29 4.11 3dlsA1 GLU 1243 HB2 0.03 -0.03 0.03 -0.04 2.09 2.08 3dlsA1 GLU 1243 HB3 0.03 0.08 0.01 -0.04 1.99 2.06 3dlsA1 GLU 1243 HG2 0.02 0.06 0.02 -0.04 2.34 2.41 3dlsA1 GLU 1243 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 3dlsA1 LYS 1244 H 0.04 0.02 -0.37 -0.55 8.42 7.55 3dlsA1 LYS 1244 HA 0.04 0.13 0.52 -0.75 4.32 4.26 3dlsA1 LYS 1244 HB2 0.04 -0.03 0.06 -0.04 1.87 1.89 3dlsA1 LYS 1244 HB3 0.05 0.06 0.06 -0.04 1.79 1.91 3dlsA1 LYS 1244 HG2 0.05 0.00 -0.08 -0.04 1.46 1.39 3dlsA1 LYS 1244 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 3dlsA1 LYS 1244 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 3dlsA1 LYS 1244 HD3 0.04 0.02 -0.03 -0.04 1.68 1.67 3dlsA1 LYS 1244 HE2 0.03 0.08 -0.03 -0.04 2.99 3.03 3dlsA1 LYS 1244 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 3dlsA1 LEU 1245 H 0.05 0.35 -0.19 -0.55 8.37 8.03 3dlsA1 LEU 1245 HA 0.09 0.04 0.50 -0.75 4.35 4.22 3dlsA1 LEU 1245 HB2 0.09 0.05 0.02 -0.04 1.64 1.76 3dlsA1 LEU 1245 HB3 0.06 0.03 0.15 -0.04 1.64 1.83 3dlsA1 LEU 1245 HG 0.07 0.02 -0.28 -0.04 1.64 1.41 3dlsA1 LEU 1245 HD13 0.28 -0.01 -0.01 -0.04 0.93 1.15 3dlsA1 LEU 1245 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.85 3dlsA1 VAL 1246 H 0.04 0.64 -0.03 -0.55 8.24 8.34 3dlsA1 VAL 1246 HA 0.02 0.02 0.41 -0.75 4.13 3.82 3dlsA1 VAL 1246 HB 0.03 0.05 0.11 -0.04 2.12 2.27 3dlsA1 VAL 1246 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 3dlsA1 VAL 1246 HG23 0.01 0.00 0.01 -0.04 0.95 0.93 3dlsA1 THR 1247 H 0.05 0.14 -0.73 -0.55 8.28 7.19 3dlsA1 THR 1247 HA 0.04 0.12 0.37 -0.75 4.39 4.16 3dlsA1 THR 1247 HB 0.04 0.14 0.07 -0.04 4.32 4.52 3dlsA1 THR 1247 HG23 0.04 0.03 -0.07 -0.04 1.22 1.18 3dlsA1 ASP 1248 H 0.08 0.26 -0.35 -0.55 8.40 7.84 3dlsA1 ASP 1248 HA 0.09 0.06 0.32 -0.75 4.63 4.34 3dlsA1 ASP 1248 HB2 0.12 0.11 0.21 -0.04 2.71 3.11 3dlsA1 ASP 1248 HB3 0.18 -0.01 0.14 -0.04 2.70 2.96 3dlsA1 PRO 1249 HA 0.07 0.17 0.42 -0.51 4.44 4.59 3dlsA1 PRO 1249 HB2 0.11 -0.06 0.00 -0.04 2.28 2.29 3dlsA1 PRO 1249 HB3 0.06 0.05 0.07 -0.04 2.02 2.17 3dlsA1 PRO 1249 HG2 0.07 0.01 0.08 -0.04 2.03 2.14 3dlsA1 PRO 1249 HG3 0.06 0.11 0.09 -0.04 2.03 2.25 3dlsA1 PRO 1249 HD2 0.10 0.03 0.21 -0.04 3.68 3.98 3dlsA1 PRO 1249 HD3 0.07 0.20 0.20 -0.04 3.65 4.09 3dlsA1 TRP 1250 H 0.29 0.13 -0.11 -0.55 7.97 7.73 3dlsA1 TRP 1250 HA 0.02 0.08 0.57 -0.75 4.62 4.53 3dlsA1 TRP 1250 HB2 0.01 -0.03 -0.10 -0.04 3.23 3.07 3dlsA1 TRP 1250 HB3 0.03 0.04 -0.04 -0.04 3.23 3.23 3dlsA1 TRP 1250 HD1 -0.01 -0.11 -0.10 -0.04 7.22 6.96 3dlsA1 TRP 1250 HE1 -0.05 -0.08 -0.03 -0.04 10.20 10.00 3dlsA1 TRP 1250 HE3 0.10 0.04 -0.32 -0.04 7.59 7.36 3dlsA1 TRP 1250 HZ2 -0.10 -0.03 -0.02 -0.04 7.44 7.25 3dlsA1 TRP 1250 HZ3 0.07 0.02 -0.13 -0.04 7.13 7.05 3dlsA1 TRP 1250 HH2 -0.10 0.01 -0.31 -0.04 7.19 6.75 3dlsA1 VAL 1251 H 0.31 0.07 -0.29 -0.55 8.24 7.78 3dlsA1 VAL 1251 HA 0.20 0.02 0.37 -0.75 4.13 3.97 3dlsA1 VAL 1251 HB 0.16 0.20 0.04 -0.04 2.12 2.49 3dlsA1 VAL 1251 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.90 3dlsA1 VAL 1251 HG23 0.46 -0.03 -0.02 -0.04 0.95 1.32 3dlsA1 THR 1252 H 0.05 0.18 -0.39 -0.55 8.28 7.56 3dlsA1 THR 1252 HA -0.01 0.17 0.72 -0.75 4.39 4.52 3dlsA1 THR 1252 HB 0.01 -0.09 0.08 -0.04 4.32 4.29 3dlsA1 THR 1252 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 3dlsA1 GLN 1253 H -0.12 0.16 -0.42 -0.55 8.47 7.54 3dlsA1 GLN 1253 HA -0.04 0.00 0.27 -0.75 4.36 3.84 3dlsA1 GLN 1253 HB2 -0.10 -0.07 0.12 -0.04 2.15 2.06 3dlsA1 GLN 1253 HB3 -0.14 0.05 0.19 -0.04 2.02 2.09 3dlsA1 GLN 1253 HG2 -0.44 0.20 -0.03 -0.04 2.40 2.09 3dlsA1 GLN 1253 HG3 -0.22 0.04 -0.33 -0.04 2.39 1.83 3dlsA1 GLN 1253 HE21 -0.12 -0.16 -0.04 -0.04 6.97 6.61 3dlsA1 GLN 1253 HE22 -0.12 0.18 -0.01 -0.04 7.69 7.69 3dlsA1 PRO 1254 HA -0.03 0.09 0.62 -0.51 4.44 4.61 3dlsA1 PRO 1254 HB2 -0.03 -0.05 0.02 -0.04 2.28 2.18 3dlsA1 PRO 1254 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 3dlsA1 PRO 1254 HG2 -0.02 -0.01 0.08 -0.04 2.03 2.04 3dlsA1 PRO 1254 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 3dlsA1 PRO 1254 HD2 -0.04 0.02 0.21 -0.04 3.68 3.83 3dlsA1 PRO 1254 HD3 -0.02 0.14 0.20 -0.04 3.65 3.92 3dlsA1 VAL 1255 H -0.03 0.27 0.19 -0.55 8.24 8.12 3dlsA1 VAL 1255 HA -0.01 0.06 0.64 -0.75 4.13 4.06 3dlsA1 VAL 1255 HB -0.06 0.12 -0.14 -0.04 2.12 1.99 3dlsA1 VAL 1255 HG13 -0.01 0.03 -0.02 -0.04 0.97 0.92 3dlsA1 VAL 1255 HG23 -0.02 -0.04 -0.29 -0.04 0.95 0.55 3dlsA1 ASN 1256 H 0.00 0.20 0.04 -0.55 8.53 8.23 3dlsA1 ASN 1256 HA -0.05 0.17 0.92 -0.75 4.76 5.05 3dlsA1 ASN 1256 HB2 -0.06 0.07 0.03 -0.04 2.88 2.88 3dlsA1 ASN 1256 HB3 -0.11 0.02 0.16 -0.04 2.79 2.82 3dlsA1 ASN 1256 HD21 -0.08 0.06 -0.15 -0.04 7.03 6.81 3dlsA1 ASN 1256 HD22 -0.14 0.04 -0.05 -0.04 7.74 7.55 3dlsA1 LEU 1257 H -0.06 0.25 0.08 -0.55 8.37 8.09 3dlsA1 LEU 1257 HA 0.13 0.12 0.37 -0.75 4.35 4.22 3dlsA1 LEU 1257 HB2 -0.08 -0.01 0.11 -0.04 1.64 1.62 3dlsA1 LEU 1257 HB3 -0.01 0.07 0.00 -0.04 1.64 1.66 3dlsA1 LEU 1257 HG -0.43 -0.02 -0.09 -0.04 1.64 1.06 3dlsA1 LEU 1257 HD13 -0.52 0.02 -0.01 -0.04 0.93 0.39 3dlsA1 LEU 1257 HD23 -0.45 0.02 -0.04 -0.04 0.89 0.37 3dlsA1 ALA 1258 H -0.03 0.06 -0.09 -0.55 8.40 7.79 3dlsA1 ALA 1258 HA 0.02 0.15 0.48 -0.75 4.34 4.23 3dlsA1 ALA 1258 HB3 -0.02 0.01 0.07 -0.04 1.41 1.42 3dlsA1 ASP 1259 H -0.17 0.17 -0.72 -0.55 8.40 7.13 3dlsA1 ASP 1259 HA -0.19 0.12 0.59 -0.75 4.63 4.40 3dlsA1 TYR 1260 H -0.01 0.46 -0.19 -0.55 8.29 7.99 3dlsA1 TYR 1260 HA 0.02 0.17 1.00 -0.75 4.56 5.00 3dlsA1 TYR 1260 HB2 -0.12 0.05 0.01 -0.04 3.06 2.96 3dlsA1 TYR 1260 HB3 -0.14 0.00 -0.03 -0.04 2.98 2.78 3dlsA1 TYR 1260 HD2 -0.14 0.05 0.01 -0.04 7.15 7.02 3dlsA1 TYR 1260 HE2 -0.12 -0.04 -0.10 -0.04 6.85 6.55 3dlsA1 THR 1261 H 0.25 0.23 0.16 -0.55 8.28 8.37 3dlsA1 THR 1261 HA 0.28 0.21 0.89 -0.75 4.39 5.02 3dlsA1 THR 1261 HB 0.13 0.01 0.11 -0.04 4.32 4.53 3dlsA1 THR 1261 HG23 0.15 -0.07 -0.05 -0.04 1.22 1.21 3dlsA1 TRP 1262 H 0.36 0.25 0.16 -0.55 7.97 8.20 3dlsA1 TRP 1262 HA 0.22 0.11 0.39 -0.75 4.62 4.59 3dlsA1 TRP 1262 HB2 -0.28 0.30 0.24 -0.04 3.23 3.44 3dlsA1 TRP 1262 HB3 -0.02 -0.05 0.18 -0.04 3.23 3.29 3dlsA1 TRP 1262 HD1 0.09 0.00 -0.16 -0.04 7.22 7.10 3dlsA1 TRP 1262 HE1 0.24 0.05 -0.06 -0.04 10.20 10.39 3dlsA1 TRP 1262 HE3 -0.94 0.05 -0.01 -0.04 7.59 6.66 3dlsA1 TRP 1262 HZ2 -0.49 0.03 -0.08 -0.04 7.44 6.86 3dlsA1 TRP 1262 HZ3 -0.35 0.04 -0.13 -0.04 7.13 6.66 3dlsA1 TRP 1262 HH2 -0.43 0.03 -0.16 -0.04 7.19 6.59 3dlsA1 GLU 1263 H 0.26 0.09 -0.12 -0.55 8.60 8.29 3dlsA1 GLU 1263 HA 0.09 0.08 0.35 -0.75 4.29 4.06 3dlsA1 GLU 1264 H 0.11 0.05 -0.28 -0.55 8.60 7.94 3dlsA1 GLU 1264 HA 0.01 0.17 0.68 -0.75 4.29 4.40 3dlsA1 GLU 1264 HB2 0.09 -0.01 0.11 -0.04 2.09 2.24 3dlsA1 GLU 1264 HB3 0.03 0.05 0.06 -0.04 1.99 2.10 3dlsA1 GLU 1264 HG2 0.03 0.05 -0.00 -0.04 2.34 2.38 3dlsA1 GLU 1264 HG3 0.07 -0.14 -0.01 -0.04 2.34 2.22 3dlsA1 VAL 1265 H 0.09 0.29 -0.06 -0.55 8.24 8.00 3dlsA1 VAL 1265 HA 0.01 0.15 0.63 -0.75 4.13 4.18 3dlsA1 VAL 1265 HB 0.20 0.01 0.10 -0.04 2.12 2.39 3dlsA1 VAL 1265 HG13 0.14 0.01 -0.17 -0.04 0.97 0.91 3dlsA1 VAL 1265 HG23 0.13 0.03 0.04 -0.04 0.95 1.10 3dlsA1 PHE 1266 H -0.18 0.50 -0.06 -0.55 8.34 8.05 3dlsA1 PHE 1266 HA -0.31 0.27 0.58 -0.75 4.62 4.41 3dlsA1 PHE 1266 HB2 -0.82 -0.06 -0.19 -0.04 3.15 2.04 3dlsA1 PHE 1266 HB3 -1.51 -0.02 0.01 -0.04 3.06 1.50 3dlsA1 PHE 1266 HD2 -0.24 -0.00 -0.05 -0.04 7.28 6.95 3dlsA1 PHE 1266 HE2 0.03 0.06 0.03 -0.04 7.38 7.46 3dlsA1 PHE 1266 HZ 0.12 0.00 -0.03 -0.04 7.32 7.37