============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 2 1.000 63.754 61.330 59.758 -99.200 -91.000 TYR 8 0.840 54.544 58.632 62.135 -99.200 -91.000 TRP 13 1.040 48.516 61.322 49.783 -99.200 -91.000 TRP6 13 1.020 46.376 62.087 49.137 -99.200 -91.000 PHE 31 1.000 45.946 67.788 65.758 -99.200 -91.000 TYR 35 0.840 48.400 80.921 59.941 -99.200 -91.000 PHE 68 1.000 48.818 68.884 61.125 -99.200 -91.000 PHE 78 1.000 37.100 60.212 55.139 -99.200 -91.000 HIS 81 0.900 30.433 69.501 45.324 -99.200 -91.000 HIS 82 0.900 27.160 67.391 48.776 -99.200 -91.000 TYR 111 0.840 25.815 80.863 56.554 -99.200 -91.000 TYR 143 0.840 32.735 59.584 50.382 -99.200 -91.000 PHE 149 1.000 36.656 55.492 57.377 -99.200 -91.000 HIS 151 0.900 31.912 63.584 61.852 -99.200 -91.000 PHE 165 1.000 25.434 81.889 50.381 -99.200 -91.000 PHE 172 1.000 35.601 64.166 57.719 -99.200 -91.000 TRP 193 1.040 25.376 68.590 68.516 -99.200 -91.000 TRP6 193 1.020 25.872 70.299 70.062 -99.200 -91.000 PHE 204 1.000 30.156 56.925 70.095 -99.200 -91.000 TYR 207 0.840 21.751 51.301 63.241 -99.200 -91.000 TRP 211 1.040 20.489 61.576 69.095 -99.200 -91.000 TRP6 211 1.020 18.455 60.835 70.033 -99.200 -91.000 PHE 213 1.000 20.560 64.982 58.619 -99.200 -91.000 TRP 218 1.040 16.243 71.766 68.295 -99.200 -91.000 TRP6 218 1.020 17.708 73.217 69.444 -99.200 -91.000 TYR 228 0.840 18.834 67.873 74.455 -99.200 -91.000 PHE 239 1.000 14.689 65.783 78.235 -99.200 -91.000 PHE 257 1.000 9.247 68.174 66.397 -99.200 -91.000 TRP 264 1.040 16.668 63.661 67.518 -99.200 -91.000 TRP6 264 1.020 15.632 65.776 67.683 -99.200 -91.000 TYR 266 0.840 15.413 54.731 74.523 -99.200 -91.000 PHE 274 1.000 23.413 60.042 58.099 -99.200 -91.000 PHE 289 1.000 22.074 65.901 46.366 -99.200 -91.000 PHE 294 1.000 27.640 57.364 48.440 -99.200 -91.000 TYR 295 0.840 19.961 59.268 46.746 -99.200 -91.000 TYR 296 0.840 20.296 61.528 42.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zm3A1 SER 980 HA 0.07 -0.04 0.13 -0.75 4.49 3.89 2zm3A1 SER 980 HB2 0.08 -0.15 0.13 -0.04 3.95 3.98 2zm3A1 SER 980 HB3 0.05 -0.01 0.06 -0.04 3.93 3.98 2zm3A1 PHE 981 H 0.20 0.07 0.10 -0.55 8.34 8.16 2zm3A1 PHE 981 HA 0.02 0.10 0.55 -0.75 4.62 4.53 2zm3A1 PHE 981 HB2 0.01 0.01 0.07 -0.04 3.15 3.20 2zm3A1 PHE 981 HB3 0.01 -0.02 0.13 -0.04 3.06 3.14 2zm3A1 PHE 981 HD2 0.02 -0.01 -0.12 -0.04 7.28 7.12 2zm3A1 PHE 981 HE2 0.02 0.00 -0.08 -0.04 7.38 7.28 2zm3A1 PHE 981 HZ 0.00 0.01 -0.08 -0.04 7.32 7.21 2zm3A1 SER 982 H -0.59 0.21 0.26 -0.55 8.46 7.79 2zm3A1 SER 982 HA -0.10 0.17 0.66 -0.75 4.49 4.46 2zm3A1 SER 982 HB2 -0.06 -0.09 0.21 -0.04 3.95 3.97 2zm3A1 SER 982 HB3 -0.05 0.19 -0.26 -0.04 3.93 3.77 2zm3A1 ALA 983 H -0.06 0.21 0.18 -0.55 8.40 8.18 2zm3A1 ALA 983 HA 0.09 0.10 0.36 -0.75 4.34 4.14 2zm3A1 ALA 983 HB3 -0.08 0.03 0.07 -0.04 1.41 1.39 2zm3A1 ALA 984 H -0.07 0.12 -0.27 -0.55 8.40 7.62 2zm3A1 ALA 984 HA 0.01 0.07 0.35 -0.75 4.34 4.02 2zm3A1 ALA 984 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 2zm3A1 ASP 985 H -0.22 0.37 -0.30 -0.55 8.40 7.71 2zm3A1 ASP 985 HA -0.07 0.11 0.51 -0.75 4.63 4.43 2zm3A1 ASP 985 HB2 -0.75 0.12 0.14 -0.04 2.71 2.18 2zm3A1 ASP 985 HB3 -0.15 -0.00 0.07 -0.04 2.70 2.58 2zm3A1 VAL 986 H -0.04 0.26 -0.31 -0.55 8.24 7.60 2zm3A1 VAL 986 HA -0.05 0.22 0.82 -0.75 4.13 4.37 2zm3A1 VAL 986 HB -0.06 0.01 0.09 -0.04 2.12 2.12 2zm3A1 VAL 986 HG13 -0.33 -0.00 -0.13 -0.04 0.97 0.47 2zm3A1 VAL 986 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.78 2zm3A1 TYR 987 H 0.18 0.38 0.16 -0.55 8.29 8.45 2zm3A1 TYR 987 HA -0.03 0.14 0.41 -0.75 4.56 4.32 2zm3A1 TYR 987 HB2 -0.06 0.02 0.05 -0.04 3.06 3.02 2zm3A1 TYR 987 HB3 -0.07 0.01 0.05 -0.04 2.98 2.93 2zm3A1 TYR 987 HD2 -0.05 0.14 0.10 -0.04 7.15 7.30 2zm3A1 TYR 987 HE2 -0.01 -0.02 0.00 -0.04 6.85 6.78 2zm3A1 VAL 988 H 0.03 0.18 -0.32 -0.55 8.24 7.59 2zm3A1 VAL 988 HA -0.02 0.25 0.87 -0.75 4.13 4.47 2zm3A1 VAL 988 HB -0.02 0.05 -0.06 -0.04 2.12 2.04 2zm3A1 VAL 988 HG13 -0.09 -0.02 -0.21 -0.04 0.97 0.61 2zm3A1 VAL 988 HG23 0.02 -0.02 -0.05 -0.04 0.95 0.85 2zm3A1 PRO 989 HA 0.08 0.08 0.39 -0.51 4.44 4.47 2zm3A1 PRO 989 HB2 0.42 -0.08 0.00 -0.04 2.28 2.58 2zm3A1 PRO 989 HB3 0.15 0.04 0.08 -0.04 2.02 2.25 2zm3A1 PRO 989 HG2 0.31 0.09 0.05 -0.04 2.03 2.43 2zm3A1 PRO 989 HG3 0.11 0.08 0.04 -0.04 2.03 2.21 2zm3A1 PRO 989 HD2 0.04 0.10 0.14 -0.04 3.68 3.91 2zm3A1 PRO 989 HD3 -0.01 0.26 0.16 -0.04 3.65 4.02 2zm3A1 ASP 990 H 0.05 0.17 0.18 -0.55 8.40 8.26 2zm3A1 ASP 990 HA 0.06 0.13 0.38 -0.75 4.63 4.45 2zm3A1 ASP 990 HB2 0.02 -0.01 0.14 -0.04 2.71 2.82 2zm3A1 ASP 990 HB3 0.02 0.01 0.12 -0.04 2.70 2.81 2zm3A1 GLU 991 H 0.04 0.04 -0.46 -0.55 8.60 7.68 2zm3A1 GLU 991 HA -0.07 0.21 0.71 -0.75 4.29 4.39 2zm3A1 GLU 991 HB2 -0.14 -0.01 0.01 -0.04 2.09 1.91 2zm3A1 GLU 991 HB3 -0.20 0.07 0.12 -0.04 1.99 1.94 2zm3A1 GLU 991 HG2 -0.06 0.06 -0.03 -0.04 2.34 2.26 2zm3A1 GLU 991 HG3 -0.03 -0.12 -0.09 -0.04 2.34 2.06 2zm3A1 TRP 992 H 0.21 0.34 -0.27 -0.55 7.97 7.71 2zm3A1 TRP 992 HA -0.02 0.23 0.79 -0.75 4.62 4.87 2zm3A1 TRP 992 HB2 -0.03 0.13 0.01 -0.04 3.23 3.29 2zm3A1 TRP 992 HB3 -0.04 -0.09 0.02 -0.04 3.23 3.08 2zm3A1 TRP 992 HD1 -0.04 -0.08 -0.04 -0.04 7.22 7.02 2zm3A1 TRP 992 HE1 -0.04 -0.02 -0.05 -0.04 10.20 10.04 2zm3A1 TRP 992 HE3 -0.04 -0.05 -0.09 -0.04 7.59 7.36 2zm3A1 TRP 992 HZ2 -0.05 -0.02 -0.10 -0.04 7.44 7.23 2zm3A1 TRP 992 HZ3 -0.04 0.13 -0.05 -0.04 7.13 7.12 2zm3A1 TRP 992 HH2 -0.05 0.19 -0.01 -0.04 7.19 7.29 2zm3A1 GLU 993 H 0.10 0.08 -0.36 -0.55 8.60 7.87 2zm3A1 GLU 993 HA 0.09 0.17 0.45 -0.75 4.29 4.24 2zm3A1 GLU 993 HB2 0.06 -0.07 0.13 -0.04 2.09 2.17 2zm3A1 GLU 993 HB3 0.03 0.21 0.15 -0.04 1.99 2.35 2zm3A1 GLU 993 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.27 2zm3A1 GLU 993 HG3 0.03 0.01 -0.26 -0.04 2.34 2.08 2zm3A1 VAL 994 H 0.05 0.60 0.37 -0.55 8.24 8.71 2zm3A1 VAL 994 HA 0.02 0.14 0.62 -0.75 4.13 4.15 2zm3A1 VAL 994 HB 0.03 0.13 0.04 -0.04 2.12 2.28 2zm3A1 VAL 994 HG13 0.06 0.04 -0.29 -0.04 0.97 0.74 2zm3A1 VAL 994 HG23 0.02 -0.04 -0.34 -0.04 0.95 0.55 2zm3A1 ALA 995 H 0.01 0.20 0.08 -0.55 8.40 8.14 2zm3A1 ALA 995 HA 0.01 0.02 0.34 -0.75 4.34 3.96 2zm3A1 ALA 995 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 2zm3A1 ARG 996 H 0.01 0.16 0.18 -0.55 8.46 8.26 2zm3A1 ARG 996 HA 0.01 0.12 0.35 -0.75 4.34 4.06 2zm3A1 ARG 996 HB2 0.00 0.03 0.07 -0.04 1.90 1.96 2zm3A1 ARG 996 HB3 0.00 -0.02 0.08 -0.04 1.80 1.82 2zm3A1 ARG 996 HG2 -0.01 0.02 -0.09 -0.04 1.67 1.56 2zm3A1 ARG 996 HG3 -0.01 0.02 0.02 -0.04 1.67 1.66 2zm3A1 ARG 996 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2zm3A1 ARG 996 HD3 -0.01 0.03 -0.06 -0.04 3.22 3.13 2zm3A1 GLU 997 H 0.00 0.03 -0.23 -0.55 8.60 7.86 2zm3A1 GLU 997 HA -0.00 0.20 0.53 -0.75 4.29 4.26 2zm3A1 GLU 997 HB2 0.00 -0.05 0.06 -0.04 2.09 2.05 2zm3A1 GLU 997 HB3 -0.00 0.04 0.08 -0.04 1.99 2.07 2zm3A1 GLU 997 HG2 -0.00 0.04 0.05 -0.04 2.34 2.39 2zm3A1 GLU 997 HG3 -0.00 -0.02 -0.03 -0.04 2.34 2.24 2zm3A1 LYS 998 H 0.00 0.43 -0.57 -0.55 8.42 7.72 2zm3A1 LYS 998 HA 0.00 0.13 0.80 -0.75 4.32 4.50 2zm3A1 LYS 998 HB2 0.01 0.15 0.00 -0.04 1.87 1.99 2zm3A1 LYS 998 HB3 0.01 0.01 0.11 -0.04 1.79 1.88 2zm3A1 LYS 998 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 2zm3A1 LYS 998 HG3 0.00 -0.19 -0.07 -0.04 1.46 1.16 2zm3A1 LYS 998 HD2 0.00 -0.17 0.07 -0.04 1.69 1.55 2zm3A1 LYS 998 HD3 0.00 0.36 0.14 -0.04 1.68 2.14 2zm3A1 LYS 998 HE2 -0.00 0.01 0.06 -0.04 2.99 3.01 2zm3A1 LYS 998 HE3 0.00 -0.13 0.03 -0.04 2.99 2.85 2zm3A1 ILE 999 H 0.00 0.37 -0.34 -0.55 8.25 7.73 2zm3A1 ILE 999 HA 0.01 0.25 1.00 -0.75 4.18 4.68 2zm3A1 ILE 999 HB -0.00 0.11 0.06 -0.04 1.89 2.01 2zm3A1 ILE 999 HG12 0.01 0.07 -0.35 -0.04 1.49 1.18 2zm3A1 ILE 999 HG13 0.02 -0.06 -0.24 -0.04 1.21 0.89 2zm3A1 ILE 999 HG23 0.01 -0.04 -0.30 -0.04 0.93 0.56 2zm3A1 ILE 999 HD13 0.02 0.05 -0.32 -0.04 0.88 0.59 2zm3A1 THR 1000 H 0.00 0.46 0.23 -0.55 8.28 8.42 2zm3A1 THR 1000 HA -0.02 0.17 0.88 -0.75 4.39 4.67 2zm3A1 THR 1000 HB -0.01 0.05 -0.11 -0.04 4.32 4.22 2zm3A1 THR 1000 HG23 0.00 0.02 0.02 -0.04 1.22 1.23 2zm3A1 MET 1001 H -0.05 0.18 0.12 -0.55 8.47 8.18 2zm3A1 MET 1001 HA -0.01 0.24 0.94 -0.75 4.52 4.94 2zm3A1 MET 1001 HB2 -0.15 0.00 0.05 -0.04 2.15 2.01 2zm3A1 MET 1001 HB3 -0.20 -0.03 -0.06 -0.04 2.03 1.70 2zm3A1 MET 1001 HG2 -0.05 0.01 -0.15 -0.04 2.63 2.39 2zm3A1 MET 1001 HG3 -0.07 -0.02 -0.31 -0.04 2.56 2.13 2zm3A1 MET 1001 HE3 -1.09 -0.01 -0.12 -0.04 2.10 0.83 2zm3A1 SER 1002 H 0.05 0.45 0.36 -0.55 8.46 8.78 2zm3A1 SER 1002 HA 0.02 0.20 0.88 -0.75 4.49 4.83 2zm3A1 SER 1002 HB2 0.02 -0.02 -0.19 -0.04 3.95 3.72 2zm3A1 SER 1002 HB3 0.04 0.02 -0.07 -0.04 3.93 3.88 2zm3A1 ARG 1003 H 0.13 0.18 0.33 -0.55 8.46 8.55 2zm3A1 ARG 1003 HA 0.12 0.08 0.48 -0.75 4.34 4.26 2zm3A1 ARG 1003 HB2 0.05 0.02 0.13 -0.04 1.90 2.05 2zm3A1 ARG 1003 HB3 0.05 0.21 -0.02 -0.04 1.80 2.00 2zm3A1 ARG 1003 HG2 0.04 -0.02 -0.23 -0.04 1.67 1.42 2zm3A1 ARG 1003 HG3 0.06 -0.16 -0.14 -0.04 1.67 1.39 2zm3A1 ARG 1003 HD2 0.02 0.21 -0.11 -0.04 3.22 3.30 2zm3A1 ARG 1003 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 2zm3A1 GLU 1004 H 0.07 0.15 0.17 -0.55 8.60 8.44 2zm3A1 GLU 1004 HA -0.19 0.14 0.71 -0.75 4.29 4.19 2zm3A1 GLU 1004 HB2 -0.03 0.03 0.12 -0.04 2.09 2.17 2zm3A1 GLU 1004 HB3 -0.14 -0.02 0.05 -0.04 1.99 1.83 2zm3A1 GLU 1004 HG2 -0.12 0.01 -0.02 -0.04 2.34 2.18 2zm3A1 GLU 1004 HG3 0.09 -0.02 0.06 -0.04 2.34 2.42 2zm3A1 LEU 1005 H -0.16 0.74 0.46 -0.55 8.37 8.86 2zm3A1 LEU 1005 HA -0.02 0.19 0.86 -0.75 4.35 4.63 2zm3A1 LEU 1005 HB2 -0.04 0.00 -0.17 -0.04 1.64 1.39 2zm3A1 LEU 1005 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 2zm3A1 LEU 1005 HG 0.02 -0.09 -0.35 -0.04 1.64 1.18 2zm3A1 LEU 1005 HD13 0.02 0.01 -0.16 -0.04 0.93 0.75 2zm3A1 LEU 1005 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 2zm3A1 GLY 1006 H -0.14 0.23 0.30 -0.55 8.43 8.27 2zm3A1 GLY 1006 HA2 -0.06 0.03 0.33 -0.51 4.01 3.79 2zm3A1 GLY 1006 HA3 -0.04 0.20 0.56 -0.51 4.01 4.22 2zm3A1 GLN 1007 H -0.05 0.17 0.16 -0.55 8.47 8.21 2zm3A1 GLN 1007 HA -0.07 -0.02 0.71 -0.75 4.36 4.23 2zm3A1 GLN 1007 HB2 -0.05 -0.05 0.10 -0.04 2.15 2.11 2zm3A1 GLN 1007 HB3 -0.04 -0.00 0.17 -0.04 2.02 2.10 2zm3A1 GLN 1007 HG2 -0.04 -0.04 -0.04 -0.04 2.40 2.23 2zm3A1 GLN 1007 HG3 -0.05 0.33 -0.23 -0.04 2.39 2.40 2zm3A1 GLN 1007 HE21 -0.03 -0.15 -0.18 -0.04 6.97 6.57 2zm3A1 GLN 1007 HE22 -0.05 0.33 -0.09 -0.04 7.69 7.84 2zm3A1 GLY 1008 H -0.03 0.56 0.39 -0.55 8.43 8.80 2zm3A1 GLY 1008 HA2 -0.01 0.18 0.77 -0.51 4.01 4.44 2zm3A1 GLY 1008 HA3 0.04 -0.00 0.41 -0.51 4.01 3.94 2zm3A1 SER 1009 H -0.02 0.16 0.15 -0.55 8.46 8.19 2zm3A1 SER 1009 HA -0.20 0.17 0.43 -0.75 4.49 4.14 2zm3A1 SER 1009 HB2 -0.61 0.03 0.10 -0.04 3.95 3.44 2zm3A1 SER 1009 HB3 -0.22 0.03 0.08 -0.04 3.93 3.77 2zm3A1 PHE 1010 H 0.09 -0.05 -0.23 -0.55 8.34 7.59 2zm3A1 PHE 1010 HA -0.02 0.21 0.92 -0.75 4.62 4.98 2zm3A1 PHE 1010 HB2 -0.02 0.04 -0.05 -0.04 3.15 3.08 2zm3A1 PHE 1010 HB3 -0.12 -0.03 0.08 -0.04 3.06 2.95 2zm3A1 PHE 1010 HD2 0.15 -0.04 -0.04 -0.04 7.28 7.30 2zm3A1 PHE 1010 HE2 0.05 -0.02 -0.06 -0.04 7.38 7.31 2zm3A1 PHE 1010 HZ 0.03 0.05 -0.14 -0.04 7.32 7.22 2zm3A1 GLY 1011 H 0.04 0.07 -0.00 -0.55 8.43 7.99 2zm3A1 GLY 1011 HA2 -0.01 0.03 0.34 -0.51 4.01 3.87 2zm3A1 GLY 1011 HA3 -0.01 0.23 0.48 -0.51 4.01 4.19 2zm3A1 MET 1012 H -0.01 0.11 0.16 -0.55 8.47 8.19 2zm3A1 MET 1012 HA -0.13 0.04 0.63 -0.75 4.52 4.31 2zm3A1 MET 1012 HB2 -0.10 -0.01 0.11 -0.04 2.15 2.11 2zm3A1 MET 1012 HB3 -0.11 -0.01 0.07 -0.04 2.03 1.94 2zm3A1 MET 1012 HG2 -0.60 -0.02 -0.05 -0.04 2.63 1.92 2zm3A1 MET 1012 HG3 -0.94 0.16 -0.15 -0.04 2.56 1.59 2zm3A1 MET 1012 HE3 -0.07 0.00 -0.02 -0.04 2.10 1.97 2zm3A1 VAL 1013 H -0.20 0.71 0.50 -0.55 8.24 8.70 2zm3A1 VAL 1013 HA -0.01 0.35 1.16 -0.75 4.13 4.87 2zm3A1 VAL 1013 HB -0.06 -0.05 0.11 -0.04 2.12 2.08 2zm3A1 VAL 1013 HG13 0.03 0.02 -0.14 -0.04 0.97 0.85 2zm3A1 VAL 1013 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 2zm3A1 TYR 1014 H 0.15 0.67 0.39 -0.55 8.29 8.96 2zm3A1 TYR 1014 HA 0.01 0.15 1.17 -0.75 4.56 5.14 2zm3A1 TYR 1014 HB2 0.02 -0.01 0.01 -0.04 3.06 3.04 2zm3A1 TYR 1014 HB3 0.01 0.01 0.14 -0.04 2.98 3.09 2zm3A1 TYR 1014 HD2 0.01 0.06 -0.28 -0.04 7.15 6.91 2zm3A1 TYR 1014 HE2 -0.00 -0.00 -0.14 -0.04 6.85 6.66 2zm3A1 GLU 1015 H 0.14 0.51 0.38 -0.55 8.60 9.08 2zm3A1 GLU 1015 HA 0.06 0.30 1.07 -0.75 4.29 4.97 2zm3A1 GLU 1015 HB2 0.04 0.02 0.05 -0.04 2.09 2.16 2zm3A1 GLU 1015 HB3 0.05 -0.09 0.10 -0.04 1.99 2.01 2zm3A1 GLU 1015 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 2zm3A1 GLU 1015 HG3 0.03 0.04 0.10 -0.04 2.34 2.46 2zm3A1 GLY 1016 H 0.04 0.57 0.37 -0.55 8.43 8.87 2zm3A1 GLY 1016 HA2 0.03 0.08 0.67 -0.51 4.01 4.28 2zm3A1 GLY 1016 HA3 0.03 0.08 0.32 -0.51 4.01 3.93 2zm3A1 VAL 1017 H 0.01 0.46 0.29 -0.55 8.24 8.45 2zm3A1 VAL 1017 HA 0.01 0.25 1.01 -0.75 4.13 4.66 2zm3A1 VAL 1017 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 2zm3A1 VAL 1017 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.69 2zm3A1 VAL 1017 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.73 2zm3A1 ALA 1018 H 0.01 0.67 0.26 -0.55 8.40 8.79 2zm3A1 ALA 1018 HA 0.01 0.49 1.06 -0.75 4.34 5.15 2zm3A1 ALA 1018 HB3 0.02 -0.01 -0.10 -0.04 1.41 1.28 2zm3A1 LYS 1019 H 0.01 0.57 0.17 -0.55 8.42 8.61 2zm3A1 LYS 1019 HA 0.00 0.16 0.95 -0.75 4.32 4.69 2zm3A1 LYS 1019 HB2 0.00 -0.01 0.25 -0.04 1.87 2.07 2zm3A1 LYS 1019 HB3 0.00 0.02 0.10 -0.04 1.79 1.87 2zm3A1 LYS 1019 HG2 0.00 -0.06 -0.10 -0.04 1.46 1.26 2zm3A1 LYS 1019 HG3 0.00 0.06 -0.07 -0.04 1.46 1.41 2zm3A1 LYS 1019 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 2zm3A1 LYS 1019 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 2zm3A1 LYS 1019 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 2zm3A1 LYS 1019 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.86 2zm3A1 GLY 1020 H 0.00 0.21 0.11 -0.55 8.43 8.21 2zm3A1 GLY 1020 HA2 0.00 0.09 0.35 -0.51 4.01 3.94 2zm3A1 GLY 1020 HA3 -0.00 0.07 0.53 -0.51 4.01 4.10 2zm3A1 VAL 1021 H 0.01 -0.10 0.10 -0.55 8.24 7.70 2zm3A1 VAL 1021 HA 0.00 0.23 0.73 -0.75 4.13 4.34 2zm3A1 VAL 1021 HB 0.03 0.13 -0.02 -0.04 2.12 2.22 2zm3A1 VAL 1021 HG13 0.02 -0.01 -0.42 -0.04 0.97 0.51 2zm3A1 VAL 1021 HG23 0.02 -0.02 -0.24 -0.04 0.95 0.67 2zm3A1 VAL 1022 H 0.01 -0.06 0.13 -0.55 8.24 7.77 2zm3A1 VAL 1022 HA 0.01 0.28 0.94 -0.75 4.13 4.60 2zm3A1 VAL 1022 HB 0.01 -0.02 -0.01 -0.04 2.12 2.06 2zm3A1 VAL 1022 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 2zm3A1 VAL 1022 HG23 0.02 0.01 -0.13 -0.04 0.95 0.80 2zm3A1 LYS 1023 H 0.00 0.17 0.12 -0.55 8.42 8.16 2zm3A1 LYS 1023 HA -0.01 0.05 0.36 -0.75 4.32 3.97 2zm3A1 LYS 1023 HB2 -0.00 -0.00 0.16 -0.04 1.87 1.98 2zm3A1 LYS 1023 HB3 -0.01 0.01 0.02 -0.04 1.79 1.78 2zm3A1 LYS 1023 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.43 2zm3A1 LYS 1023 HG3 -0.01 0.02 0.09 -0.04 1.46 1.52 2zm3A1 LYS 1023 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.67 2zm3A1 LYS 1023 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 2zm3A1 LYS 1023 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.93 2zm3A1 LYS 1023 HE3 -0.02 0.05 0.02 -0.04 2.99 3.00 2zm3A1 ASP 1024 H -0.01 0.18 0.18 -0.55 8.40 8.21 2zm3A1 ASP 1024 HA -0.00 -0.00 0.32 -0.75 4.63 4.18 2zm3A1 ASP 1024 HB2 -0.00 0.27 0.07 -0.04 2.71 3.01 2zm3A1 ASP 1024 HB3 -0.00 -0.04 0.15 -0.04 2.70 2.77 2zm3A1 GLU 1025 H 0.00 0.26 -0.76 -0.55 8.60 7.56 2zm3A1 GLU 1025 HA 0.00 0.20 0.91 -0.75 4.29 4.65 2zm3A1 GLU 1025 HB2 0.00 -0.06 -0.15 -0.04 2.09 1.84 2zm3A1 GLU 1025 HB3 0.01 0.07 -0.13 -0.04 1.99 1.90 2zm3A1 GLU 1025 HG2 0.00 0.00 0.04 -0.04 2.34 2.34 2zm3A1 GLU 1025 HG3 0.00 0.05 -0.14 -0.04 2.34 2.21 2zm3A1 PRO 1026 HA 0.00 0.07 0.45 -0.51 4.44 4.45 2zm3A1 PRO 1026 HB2 0.00 -0.00 0.05 -0.04 2.28 2.29 2zm3A1 PRO 1026 HB3 0.00 0.02 0.08 -0.04 2.02 2.07 2zm3A1 PRO 1026 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 2zm3A1 PRO 1026 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2zm3A1 PRO 1026 HD2 0.00 0.08 0.26 -0.04 3.68 3.98 2zm3A1 PRO 1026 HD3 0.00 0.36 0.31 -0.04 3.65 4.27 2zm3A1 GLU 1027 H 0.00 0.21 0.01 -0.55 8.60 8.28 2zm3A1 GLU 1027 HA 0.01 0.31 0.94 -0.75 4.29 4.80 2zm3A1 GLU 1027 HB2 0.00 -0.04 -0.03 -0.04 2.09 1.98 2zm3A1 GLU 1027 HB3 0.01 -0.02 -0.10 -0.04 1.99 1.84 2zm3A1 GLU 1027 HG2 0.00 0.04 -0.13 -0.04 2.34 2.22 2zm3A1 GLU 1027 HG3 0.00 -0.02 -0.46 -0.04 2.34 1.82 2zm3A1 THR 1028 H 0.01 0.47 0.24 -0.55 8.28 8.45 2zm3A1 THR 1028 HA 0.01 0.12 0.80 -0.75 4.39 4.56 2zm3A1 THR 1028 HB 0.01 -0.01 -0.03 -0.04 4.32 4.26 2zm3A1 THR 1028 HG23 0.01 0.07 0.04 -0.04 1.22 1.29 2zm3A1 ARG 1029 H 0.01 0.12 0.16 -0.55 8.46 8.19 2zm3A1 ARG 1029 HA 0.01 0.24 0.88 -0.75 4.34 4.72 2zm3A1 ARG 1029 HB2 0.00 -0.05 0.17 -0.04 1.90 1.98 2zm3A1 ARG 1029 HB3 0.01 0.04 0.10 -0.04 1.80 1.91 2zm3A1 ARG 1029 HG2 0.01 0.04 0.03 -0.04 1.67 1.71 2zm3A1 ARG 1029 HG3 0.01 -0.05 0.06 -0.04 1.67 1.64 2zm3A1 ARG 1029 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 2zm3A1 ARG 1029 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.19 2zm3A1 VAL 1030 H 0.02 0.70 0.38 -0.55 8.24 8.79 2zm3A1 VAL 1030 HA 0.02 0.11 0.94 -0.75 4.13 4.45 2zm3A1 VAL 1030 HB 0.03 0.18 -0.01 -0.04 2.12 2.28 2zm3A1 VAL 1030 HG13 0.02 0.02 -0.39 -0.04 0.97 0.58 2zm3A1 VAL 1030 HG23 0.03 -0.02 -0.44 -0.04 0.95 0.48 2zm3A1 ALA 1031 H 0.03 0.58 -0.02 -0.55 8.40 8.45 2zm3A1 ALA 1031 HA 0.05 0.28 1.01 -0.75 4.34 4.94 2zm3A1 ALA 1031 HB3 0.04 -0.02 -0.04 -0.04 1.41 1.34 2zm3A1 ILE 1032 H 0.11 0.77 0.26 -0.55 8.25 8.84 2zm3A1 ILE 1032 HA 0.09 0.26 0.92 -0.75 4.18 4.69 2zm3A1 ILE 1032 HB 0.20 -0.13 0.01 -0.04 1.89 1.92 2zm3A1 ILE 1032 HG12 0.08 -0.05 -0.56 -0.04 1.49 0.92 2zm3A1 ILE 1032 HG13 0.06 -0.00 -0.39 -0.04 1.21 0.84 2zm3A1 ILE 1032 HG23 0.08 0.01 -0.30 -0.04 0.93 0.68 2zm3A1 ILE 1032 HD13 0.04 0.02 -0.34 -0.04 0.88 0.57 2zm3A1 LYS 1033 H 0.14 0.68 0.31 -0.55 8.42 8.99 2zm3A1 LYS 1033 HA 0.15 0.17 1.00 -0.75 4.32 4.88 2zm3A1 LYS 1033 HB2 0.32 -0.02 0.11 -0.04 1.87 2.24 2zm3A1 LYS 1033 HB3 0.34 -0.03 0.00 -0.04 1.79 2.07 2zm3A1 LYS 1033 HG2 0.12 -0.02 -0.13 -0.04 1.46 1.39 2zm3A1 LYS 1033 HG3 0.11 0.09 -0.08 -0.04 1.46 1.54 2zm3A1 LYS 1033 HD2 0.23 -0.08 -0.03 -0.04 1.69 1.77 2zm3A1 LYS 1033 HD3 0.11 0.02 -0.05 -0.04 1.68 1.71 2zm3A1 LYS 1033 HE2 0.05 0.05 -0.09 -0.04 2.99 2.96 2zm3A1 LYS 1033 HE3 0.06 -0.01 -0.07 -0.04 2.99 2.93 2zm3A1 THR 1034 H 0.08 0.31 0.12 -0.55 8.28 8.24 2zm3A1 THR 1034 HA -0.02 0.45 1.04 -0.75 4.39 5.10 2zm3A1 THR 1034 HB 0.01 -0.04 -0.11 -0.04 4.32 4.13 2zm3A1 THR 1034 HG23 0.15 0.02 -0.28 -0.04 1.22 1.07 2zm3A1 VAL 1035 H -0.24 0.57 0.13 -0.55 8.24 8.16 2zm3A1 VAL 1035 HA -0.24 0.16 0.52 -0.75 4.13 3.82 2zm3A1 VAL 1035 HB -0.59 -0.02 0.06 -0.04 2.12 1.53 2zm3A1 VAL 1035 HG13 -0.18 -0.01 -0.14 -0.04 0.97 0.60 2zm3A1 VAL 1035 HG23 -1.04 0.03 -0.15 -0.04 0.95 -0.25 2zm3A1 ASN 1036 H -0.08 0.17 0.02 -0.55 8.53 8.09 2zm3A1 ASN 1036 HA -0.05 0.08 0.38 -0.75 4.76 4.41 2zm3A1 ASN 1036 HB2 -0.03 0.07 -0.10 -0.04 2.88 2.78 2zm3A1 ASN 1036 HB3 -0.02 -0.10 0.07 -0.04 2.79 2.69 2zm3A1 ASN 1036 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 2zm3A1 ASN 1036 HD22 -0.01 0.06 -0.00 -0.04 7.74 7.75 2zm3A1 GLU 1037 H -0.03 0.16 0.16 -0.55 8.60 8.34 2zm3A1 GLU 1037 HA -0.03 0.12 0.53 -0.75 4.29 4.16 2zm3A1 GLU 1037 HB2 -0.02 0.03 0.13 -0.04 2.09 2.20 2zm3A1 GLU 1037 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.99 2zm3A1 GLU 1037 HG2 -0.01 -0.01 -0.11 -0.04 2.34 2.18 2zm3A1 GLU 1037 HG3 -0.01 0.04 0.07 -0.04 2.34 2.40 2zm3A1 ALA 1038 H -0.02 0.01 -0.29 -0.55 8.40 7.56 2zm3A1 ALA 1038 HA -0.01 0.18 0.59 -0.75 4.34 4.35 2zm3A1 ALA 1038 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 2zm3A1 ALA 1039 H -0.02 0.51 -0.55 -0.55 8.40 7.79 2zm3A1 ALA 1039 HA -0.01 0.10 0.77 -0.75 4.34 4.45 2zm3A1 ALA 1039 HB3 -0.04 0.01 -0.00 -0.04 1.41 1.33 2zm3A1 SER 1040 H -0.00 0.13 0.12 -0.55 8.46 8.17 2zm3A1 SER 1040 HA -0.00 0.12 0.37 -0.75 4.49 4.23 2zm3A1 SER 1040 HB2 0.00 0.01 0.17 -0.04 3.95 4.09 2zm3A1 SER 1040 HB3 0.00 0.13 0.17 -0.04 3.93 4.19 2zm3A1 MET 1041 H -0.00 0.20 0.24 -0.55 8.47 8.35 2zm3A1 MET 1041 HA -0.03 0.12 0.52 -0.75 4.52 4.36 2zm3A1 MET 1041 HB2 0.00 0.08 0.19 -0.04 2.15 2.39 2zm3A1 MET 1041 HB3 0.00 -0.01 0.17 -0.04 2.03 2.14 2zm3A1 MET 1041 HG2 -0.03 0.00 -0.18 -0.04 2.63 2.38 2zm3A1 MET 1041 HG3 -0.01 -0.05 0.11 -0.04 2.56 2.56 2zm3A1 MET 1041 HE3 0.06 -0.00 0.04 -0.04 2.10 2.16 2zm3A1 ARG 1042 H -0.01 0.06 -0.19 -0.55 8.46 7.77 2zm3A1 ARG 1042 HA -0.04 0.12 0.38 -0.75 4.34 4.05 2zm3A1 ARG 1042 HB2 -0.00 0.03 0.10 -0.04 1.90 1.98 2zm3A1 ARG 1042 HB3 0.01 -0.05 0.07 -0.04 1.80 1.79 2zm3A1 ARG 1042 HG2 0.01 0.04 -0.01 -0.04 1.67 1.67 2zm3A1 ARG 1042 HG3 0.02 0.03 -0.21 -0.04 1.67 1.46 2zm3A1 ARG 1042 HD2 -0.02 -0.05 0.12 -0.04 3.22 3.23 2zm3A1 ARG 1042 HD3 -0.01 0.00 0.03 -0.04 3.22 3.21 2zm3A1 GLU 1043 H 0.01 0.10 -0.20 -0.55 8.60 7.96 2zm3A1 GLU 1043 HA 0.10 0.11 0.48 -0.75 4.29 4.23 2zm3A1 GLU 1043 HB2 0.05 0.01 0.10 -0.04 2.09 2.21 2zm3A1 GLU 1043 HB3 0.20 0.07 0.04 -0.04 1.99 2.26 2zm3A1 GLU 1043 HG2 0.05 -0.10 0.04 -0.04 2.34 2.29 2zm3A1 GLU 1043 HG3 0.07 0.06 0.06 -0.04 2.34 2.49 2zm3A1 ARG 1044 H -0.04 0.45 -0.22 -0.55 8.46 8.09 2zm3A1 ARG 1044 HA -0.09 0.06 0.47 -0.75 4.34 4.02 2zm3A1 ARG 1044 HB2 -0.07 0.09 0.03 -0.04 1.90 1.90 2zm3A1 ARG 1044 HB3 -0.07 0.05 0.15 -0.04 1.80 1.88 2zm3A1 ARG 1044 HG2 -0.08 -0.04 -0.25 -0.04 1.67 1.26 2zm3A1 ARG 1044 HG3 -0.04 0.01 -0.01 -0.04 1.67 1.59 2zm3A1 ARG 1044 HD2 -0.05 0.04 0.05 -0.04 3.22 3.21 2zm3A1 ARG 1044 HD3 -0.05 -0.23 0.04 -0.04 3.22 2.94 2zm3A1 ILE 1045 H -0.15 0.59 -0.11 -0.55 8.25 8.03 2zm3A1 ILE 1045 HA -0.46 0.01 0.48 -0.75 4.18 3.45 2zm3A1 ILE 1045 HB -0.21 0.13 0.18 -0.04 1.89 1.96 2zm3A1 ILE 1045 HG12 -1.03 -0.03 0.07 -0.04 1.49 0.46 2zm3A1 ILE 1045 HG13 -0.27 0.05 0.12 -0.04 1.21 1.06 2zm3A1 ILE 1045 HG23 -0.46 0.00 -0.11 -0.04 0.93 0.32 2zm3A1 ILE 1045 HD13 -0.10 -0.02 -0.03 -0.04 0.88 0.69 2zm3A1 GLU 1046 H -0.10 0.40 -0.21 -0.55 8.60 8.14 2zm3A1 GLU 1046 HA -0.08 0.04 0.44 -0.75 4.29 3.94 2zm3A1 GLU 1046 HB2 0.04 0.04 0.13 -0.04 2.09 2.25 2zm3A1 GLU 1046 HB3 0.11 0.08 0.17 -0.04 1.99 2.30 2zm3A1 GLU 1046 HG2 0.36 -0.01 -0.03 -0.04 2.34 2.62 2zm3A1 GLU 1046 HG3 0.19 -0.02 -0.14 -0.04 2.34 2.33 2zm3A1 PHE 1047 H -0.28 0.66 -0.11 -0.55 8.34 8.06 2zm3A1 PHE 1047 HA -1.22 -0.02 0.40 -0.75 4.62 3.03 2zm3A1 PHE 1047 HB2 -0.86 0.03 0.09 -0.04 3.15 2.36 2zm3A1 PHE 1047 HB3 -0.39 0.13 0.17 -0.04 3.06 2.93 2zm3A1 PHE 1047 HD2 -0.40 -0.01 -0.14 -0.04 7.28 6.68 2zm3A1 PHE 1047 HE2 -0.03 -0.04 -0.31 -0.04 7.38 6.96 2zm3A1 PHE 1047 HZ -0.03 -0.00 -0.32 -0.04 7.32 6.93 2zm3A1 LEU 1048 H -0.16 0.56 -0.22 -0.55 8.37 8.01 2zm3A1 LEU 1048 HA -0.34 0.01 0.31 -0.75 4.35 3.58 2zm3A1 LEU 1048 HB2 -0.17 0.09 0.13 -0.04 1.64 1.65 2zm3A1 LEU 1048 HB3 -0.07 0.05 -0.15 -0.04 1.64 1.42 2zm3A1 LEU 1048 HG -0.02 0.00 -0.14 -0.04 1.64 1.44 2zm3A1 LEU 1048 HD13 0.08 0.00 -0.14 -0.04 0.93 0.83 2zm3A1 LEU 1048 HD23 -0.03 0.01 -0.29 -0.04 0.89 0.55 2zm3A1 ASN 1049 H -0.19 0.62 -0.08 -0.55 8.53 8.33 2zm3A1 ASN 1049 HA -0.10 0.06 0.50 -0.75 4.76 4.47 2zm3A1 ASN 1049 HB2 -0.10 0.07 0.18 -0.04 2.88 2.98 2zm3A1 ASN 1049 HB3 -0.06 -0.02 -0.00 -0.04 2.79 2.67 2zm3A1 ASN 1049 HD21 -0.00 -0.06 -0.03 -0.04 7.03 6.90 2zm3A1 ASN 1049 HD22 -0.05 -0.02 -0.04 -0.04 7.74 7.59 2zm3A1 GLU 1050 H -0.21 0.56 -0.22 -0.55 8.60 8.18 2zm3A1 GLU 1050 HA -0.11 0.05 0.40 -0.75 4.29 3.88 2zm3A1 GLU 1050 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 2zm3A1 GLU 1050 HB3 -0.23 0.17 0.13 -0.04 1.99 2.01 2zm3A1 GLU 1050 HG2 -0.07 0.00 -0.22 -0.04 2.34 2.01 2zm3A1 GLU 1050 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 2zm3A1 ALA 1051 H -0.36 0.35 -0.38 -0.55 8.40 7.46 2zm3A1 ALA 1051 HA -0.32 0.01 0.50 -0.75 4.34 3.78 2zm3A1 ALA 1051 HB3 -0.43 0.04 0.03 -0.04 1.41 1.02 2zm3A1 SER 1052 H -0.27 0.44 -0.13 -0.55 8.46 7.95 2zm3A1 SER 1052 HA -0.43 0.00 0.42 -0.75 4.49 3.73 2zm3A1 SER 1052 HB2 -0.17 0.13 0.25 -0.04 3.95 4.12 2zm3A1 SER 1052 HB3 -0.17 -0.05 0.01 -0.04 3.93 3.68 2zm3A1 VAL 1053 H -0.26 0.37 -0.28 -0.55 8.24 7.52 2zm3A1 VAL 1053 HA -0.33 0.04 0.41 -0.75 4.13 3.49 2zm3A1 VAL 1053 HB -0.25 0.09 0.08 -0.04 2.12 2.00 2zm3A1 VAL 1053 HG13 -0.36 -0.01 -0.13 -0.04 0.97 0.42 2zm3A1 VAL 1053 HG23 -0.09 0.07 0.03 -0.04 0.95 0.91 2zm3A1 MET 1054 H -0.42 0.32 -0.21 -0.55 8.47 7.62 2zm3A1 MET 1054 HA -0.98 -0.01 0.37 -0.75 4.52 3.15 2zm3A1 MET 1054 HB2 -0.30 0.08 0.11 -0.04 2.15 2.00 2zm3A1 MET 1054 HB3 -0.24 -0.00 0.01 -0.04 2.03 1.75 2zm3A1 MET 1054 HG2 -0.28 -0.05 -0.03 -0.04 2.63 2.23 2zm3A1 MET 1054 HG3 -0.17 0.12 0.04 -0.04 2.56 2.51 2zm3A1 MET 1054 HE3 0.22 0.01 -0.11 -0.04 2.10 2.18 2zm3A1 LYS 1055 H -0.56 0.44 -0.33 -0.55 8.42 7.42 2zm3A1 LYS 1055 HA -0.72 -0.02 0.32 -0.75 4.32 3.15 2zm3A1 LYS 1055 HB2 -0.54 0.30 0.11 -0.04 1.87 1.70 2zm3A1 LYS 1055 HB3 -0.72 -0.07 -0.08 -0.04 1.79 0.88 2zm3A1 LYS 1055 HG2 -2.17 -0.06 -0.02 -0.04 1.46 -0.83 2zm3A1 LYS 1055 HG3 -0.86 0.16 0.01 -0.04 1.46 0.73 2zm3A1 LYS 1055 HD2 -0.55 0.07 0.07 -0.04 1.69 1.24 2zm3A1 LYS 1055 HD3 -1.68 -0.05 -0.01 -0.04 1.68 -0.11 2zm3A1 LYS 1055 HE2 -0.52 -0.01 -0.02 -0.04 2.99 2.39 2zm3A1 LYS 1055 HE3 -0.43 -0.05 0.04 -0.04 2.99 2.52 2zm3A1 GLU 1056 H -0.49 0.30 -0.43 -0.55 8.60 7.44 2zm3A1 GLU 1056 HA 0.02 0.00 0.23 -0.75 4.29 3.78 2zm3A1 GLU 1056 HB2 -0.44 0.09 0.06 -0.04 2.09 1.77 2zm3A1 GLU 1056 HB3 -0.01 -0.08 0.02 -0.04 1.99 1.88 2zm3A1 GLU 1056 HG2 -0.24 0.15 0.07 -0.04 2.34 2.28 2zm3A1 GLU 1056 HG3 -0.08 -0.04 0.03 -0.04 2.34 2.21 2zm3A1 PHE 1057 H -0.57 0.27 -0.18 -0.55 8.34 7.31 2zm3A1 PHE 1057 HA 0.17 -0.06 0.33 -0.75 4.62 4.32 2zm3A1 PHE 1057 HB2 -0.25 0.11 0.15 -0.04 3.15 3.12 2zm3A1 PHE 1057 HB3 -0.03 -0.12 -0.03 -0.04 3.06 2.84 2zm3A1 PHE 1057 HD2 -0.65 -0.01 -0.08 -0.04 7.28 6.50 2zm3A1 PHE 1057 HE2 -1.02 -0.02 -0.10 -0.04 7.38 6.19 2zm3A1 PHE 1057 HZ -1.18 -0.03 -0.12 -0.04 7.32 5.95 2zm3A1 ASN 1058 H 0.30 0.18 0.19 -0.55 8.53 8.65 2zm3A1 ASN 1058 HA 0.02 0.21 0.85 -0.75 4.76 5.08 2zm3A1 ASN 1058 HB2 0.11 0.15 -0.02 -0.04 2.88 3.08 2zm3A1 ASN 1058 HB3 0.09 -0.06 0.24 -0.04 2.79 3.02 2zm3A1 ASN 1058 HD21 0.04 -0.06 0.00 -0.04 7.03 6.97 2zm3A1 ASN 1058 HD22 0.07 0.04 0.02 -0.04 7.74 7.83 2zm3A1 CYS 1059 H -0.17 0.38 -0.02 -0.55 8.50 8.15 2zm3A1 CYS 1059 HA -0.25 0.20 0.81 -0.75 4.58 4.58 2zm3A1 CYS 1059 HB2 -1.80 0.10 -0.11 -0.04 2.97 1.13 2zm3A1 CYS 1059 HB3 -0.61 0.03 -0.03 -0.04 2.97 2.31 2zm3A1 HIS 1060 H -0.04 0.27 0.14 -0.55 8.41 8.24 2zm3A1 HIS 1060 HA -0.14 0.12 0.34 -0.75 4.63 4.20 2zm3A1 HIS 1060 HB2 -0.16 0.08 0.16 -0.04 3.26 3.30 2zm3A1 HIS 1060 HB3 -0.38 0.05 0.06 -0.04 3.20 2.89 2zm3A1 HIS 1060 HD2 -0.71 -0.04 -0.18 -0.04 6.97 5.99 2zm3A1 HIS 1060 HE1 -0.04 -0.02 -0.00 -0.04 7.75 7.64 2zm3A1 HIS 1061 H -0.05 -0.02 -0.42 -0.55 8.41 7.37 2zm3A1 HIS 1061 HA -0.06 0.28 0.87 -0.75 4.63 4.96 2zm3A1 HIS 1061 HB2 0.05 -0.14 0.12 -0.04 3.26 3.24 2zm3A1 HIS 1061 HB3 0.05 0.11 0.31 -0.04 3.20 3.63 2zm3A1 HIS 1061 HD2 0.12 0.18 0.02 -0.04 6.97 7.24 2zm3A1 HIS 1061 HE1 0.10 -0.04 -0.08 -0.04 7.75 7.69 2zm3A1 VAL 1062 H -0.06 0.56 -0.31 -0.55 8.24 7.88 2zm3A1 VAL 1062 HA 0.13 0.16 0.87 -0.75 4.13 4.53 2zm3A1 VAL 1062 HB -0.05 -0.06 0.03 -0.04 2.12 2.00 2zm3A1 VAL 1062 HG13 0.18 0.05 -0.20 -0.04 0.97 0.96 2zm3A1 VAL 1062 HG23 0.08 -0.05 -0.10 -0.04 0.95 0.83 2zm3A1 VAL 1063 H 0.15 0.52 0.09 -0.55 8.24 8.45 2zm3A1 VAL 1063 HA 0.02 -0.03 0.30 -0.75 4.13 3.66 2zm3A1 VAL 1063 HB 0.14 0.01 0.09 -0.04 2.12 2.32 2zm3A1 VAL 1063 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.83 2zm3A1 VAL 1063 HG23 0.04 0.02 -0.19 -0.04 0.95 0.78 2zm3A1 ARG 1064 H 0.01 0.01 0.20 -0.55 8.46 8.12 2zm3A1 ARG 1064 HA 0.02 0.25 0.47 -0.75 4.34 4.33 2zm3A1 ARG 1064 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 2zm3A1 ARG 1064 HB3 0.02 -0.13 0.03 -0.04 1.80 1.68 2zm3A1 ARG 1064 HG2 0.06 0.17 -0.15 -0.04 1.67 1.72 2zm3A1 ARG 1064 HG3 0.05 0.17 0.11 -0.04 1.67 1.95 2zm3A1 ARG 1064 HD2 0.04 -0.10 -0.03 -0.04 3.22 3.09 2zm3A1 ARG 1064 HD3 0.06 0.05 0.00 -0.04 3.22 3.29 2zm3A1 LEU 1065 H -0.01 0.33 0.16 -0.55 8.37 8.29 2zm3A1 LEU 1065 HA -0.01 0.06 0.85 -0.75 4.35 4.49 2zm3A1 LEU 1065 HB2 -0.13 -0.02 -0.00 -0.04 1.64 1.45 2zm3A1 LEU 1065 HB3 -0.17 0.10 0.01 -0.04 1.64 1.54 2zm3A1 LEU 1065 HG -0.10 -0.01 -0.02 -0.04 1.64 1.48 2zm3A1 LEU 1065 HD13 -0.30 0.01 -0.04 -0.04 0.93 0.55 2zm3A1 LEU 1065 HD23 -0.17 -0.02 -0.26 -0.04 0.89 0.40 2zm3A1 LEU 1066 H 0.04 0.80 0.34 -0.55 8.37 9.01 2zm3A1 LEU 1066 HA 0.12 0.17 0.61 -0.75 4.35 4.50 2zm3A1 LEU 1066 HB2 0.05 0.01 -0.16 -0.04 1.64 1.51 2zm3A1 LEU 1066 HB3 0.06 -0.01 -0.06 -0.04 1.64 1.58 2zm3A1 LEU 1066 HG 0.04 0.03 -0.35 -0.04 1.64 1.32 2zm3A1 LEU 1066 HD13 0.03 -0.02 -0.29 -0.04 0.93 0.60 2zm3A1 LEU 1066 HD23 0.04 0.01 -0.20 -0.04 0.89 0.70 2zm3A1 GLY 1067 H 0.08 0.14 0.12 -0.55 8.43 8.22 2zm3A1 GLY 1067 HA2 0.32 0.11 0.30 -0.51 4.01 4.22 2zm3A1 GLY 1067 HA3 0.14 0.19 0.59 -0.51 4.01 4.42 2zm3A1 VAL 1068 H 0.13 0.63 0.16 -0.55 8.24 8.61 2zm3A1 VAL 1068 HA 0.04 0.20 1.01 -0.75 4.13 4.62 2zm3A1 VAL 1068 HB 0.06 -0.04 -0.12 -0.04 2.12 1.98 2zm3A1 VAL 1068 HG13 0.02 0.00 -0.20 -0.04 0.97 0.75 2zm3A1 VAL 1068 HG23 -0.07 -0.00 -0.24 -0.04 0.95 0.59 2zm3A1 VAL 1069 H 0.05 0.60 0.17 -0.55 8.24 8.52 2zm3A1 VAL 1069 HA 0.03 0.21 0.97 -0.75 4.13 4.59 2zm3A1 VAL 1069 HB 0.03 -0.07 0.18 -0.04 2.12 2.22 2zm3A1 VAL 1069 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.78 2zm3A1 VAL 1069 HG23 0.03 0.09 -0.23 -0.04 0.95 0.80 2zm3A1 SER 1070 H 0.03 0.19 -0.02 -0.55 8.46 8.11 2zm3A1 SER 1070 HA 0.02 0.11 0.61 -0.75 4.49 4.47 2zm3A1 SER 1070 HB2 -0.00 0.00 -0.08 -0.04 3.95 3.83 2zm3A1 SER 1070 HB3 0.02 0.01 -0.08 -0.04 3.93 3.84 2zm3A1 GLN 1071 H 0.01 0.04 -0.06 -0.55 8.47 7.91 2zm3A1 GLN 1071 HA -0.00 0.18 0.49 -0.75 4.36 4.28 2zm3A1 GLN 1071 HB2 0.01 -0.06 0.17 -0.04 2.15 2.23 2zm3A1 GLN 1071 HB3 0.01 0.04 0.16 -0.04 2.02 2.18 2zm3A1 GLN 1071 HG2 0.01 -0.05 -0.05 -0.04 2.40 2.27 2zm3A1 GLN 1071 HG3 0.02 0.01 0.02 -0.04 2.39 2.40 2zm3A1 GLN 1071 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.93 2zm3A1 GLN 1071 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2zm3A1 GLY 1072 H -0.01 0.59 -0.04 -0.55 8.43 8.44 2zm3A1 GLY 1072 HA2 0.00 0.07 0.26 -0.51 4.01 3.83 2zm3A1 GLY 1072 HA3 -0.00 0.01 0.40 -0.51 4.01 3.91 2zm3A1 GLN 1073 H -0.01 0.29 0.03 -0.55 8.47 8.23 2zm3A1 GLN 1073 HA -0.02 -0.04 0.32 -0.75 4.36 3.87 2zm3A1 GLN 1073 HB2 -0.01 0.15 -0.34 -0.04 2.15 1.91 2zm3A1 GLN 1073 HB3 -0.01 -0.02 0.00 -0.04 2.02 1.95 2zm3A1 GLN 1073 HG2 -0.01 -0.00 0.04 -0.04 2.40 2.39 2zm3A1 GLN 1073 HG3 -0.02 -0.16 0.04 -0.04 2.39 2.21 2zm3A1 GLN 1073 HE21 -0.03 -0.09 0.06 -0.04 6.97 6.87 2zm3A1 GLN 1073 HE22 -0.02 0.07 0.04 -0.04 7.69 7.74 2zm3A1 PRO 1074 HA -0.03 0.02 0.37 -0.51 4.44 4.28 2zm3A1 PRO 1074 HB2 -0.05 0.09 -0.20 -0.04 2.28 2.09 2zm3A1 PRO 1074 HB3 -0.04 -0.16 -0.03 -0.04 2.02 1.75 2zm3A1 PRO 1074 HG2 -0.03 0.07 -0.09 -0.04 2.03 1.94 2zm3A1 PRO 1074 HG3 -0.04 -0.01 -0.01 -0.04 2.03 1.93 2zm3A1 PRO 1074 HD2 -0.03 0.11 0.05 -0.04 3.68 3.77 2zm3A1 PRO 1074 HD3 -0.03 0.09 0.40 -0.04 3.65 4.06 2zm3A1 THR 1075 H -0.05 0.27 0.18 -0.55 8.28 8.13 2zm3A1 THR 1075 HA 0.02 0.25 0.51 -0.75 4.39 4.41 2zm3A1 THR 1075 HB -0.04 -0.08 0.06 -0.04 4.32 4.23 2zm3A1 THR 1075 HG23 0.13 0.02 -0.11 -0.04 1.22 1.21 2zm3A1 LEU 1076 H 0.07 0.46 0.26 -0.55 8.37 8.61 2zm3A1 LEU 1076 HA 0.12 0.42 1.06 -0.75 4.35 5.21 2zm3A1 LEU 1076 HB2 0.05 -0.13 0.04 -0.04 1.64 1.55 2zm3A1 LEU 1076 HB3 0.07 0.01 -0.13 -0.04 1.64 1.55 2zm3A1 LEU 1076 HG 0.02 0.18 -0.16 -0.04 1.64 1.64 2zm3A1 LEU 1076 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 2zm3A1 LEU 1076 HD23 0.01 0.01 -0.32 -0.04 0.89 0.56 2zm3A1 VAL 1077 H 0.25 0.55 0.22 -0.55 8.24 8.71 2zm3A1 VAL 1077 HA 0.02 0.23 0.95 -0.75 4.13 4.58 2zm3A1 VAL 1077 HB 0.07 -0.08 0.09 -0.04 2.12 2.16 2zm3A1 VAL 1077 HG13 -0.11 0.01 -0.18 -0.04 0.97 0.65 2zm3A1 VAL 1077 HG23 -0.34 0.00 -0.17 -0.04 0.95 0.41 2zm3A1 ILE 1078 H 0.03 0.70 0.15 -0.55 8.25 8.58 2zm3A1 ILE 1078 HA 0.05 0.18 0.83 -0.75 4.18 4.49 2zm3A1 ILE 1078 HB 0.05 -0.00 -0.07 -0.04 1.89 1.83 2zm3A1 ILE 1078 HG12 0.04 0.02 -0.27 -0.04 1.49 1.24 2zm3A1 ILE 1078 HG13 0.05 -0.04 -0.33 -0.04 1.21 0.84 2zm3A1 ILE 1078 HG23 0.04 0.00 -0.27 -0.04 0.93 0.66 2zm3A1 ILE 1078 HD13 0.05 0.01 -0.41 -0.04 0.88 0.49 2zm3A1 MET 1079 H 0.05 0.82 0.38 -0.55 8.47 9.17 2zm3A1 MET 1079 HA 0.02 0.20 1.01 -0.75 4.52 4.99 2zm3A1 MET 1079 HB2 0.04 -0.07 0.01 -0.04 2.15 2.09 2zm3A1 MET 1079 HB3 0.03 0.05 0.07 -0.04 2.03 2.14 2zm3A1 MET 1079 HG2 0.04 0.02 -0.20 -0.04 2.63 2.45 2zm3A1 MET 1079 HG3 0.05 -0.04 -0.10 -0.04 2.56 2.43 2zm3A1 MET 1079 HE3 0.03 0.04 -0.25 -0.04 2.10 1.88 2zm3A1 GLU 1080 H 0.02 0.55 0.22 -0.55 8.60 8.84 2zm3A1 GLU 1080 HA 0.01 0.07 0.61 -0.75 4.29 4.23 2zm3A1 GLU 1080 HB2 0.01 0.06 0.16 -0.04 2.09 2.28 2zm3A1 GLU 1080 HB3 0.01 -0.07 0.13 -0.04 1.99 2.03 2zm3A1 GLU 1080 HG2 -0.01 0.01 -0.41 -0.04 2.34 1.89 2zm3A1 GLU 1080 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 2zm3A1 LEU 1081 H 0.01 0.26 0.18 -0.55 8.37 8.28 2zm3A1 LEU 1081 HA 0.01 0.10 0.55 -0.75 4.35 4.25 2zm3A1 LEU 1081 HB2 0.01 -0.06 -0.38 -0.04 1.64 1.17 2zm3A1 LEU 1081 HB3 0.00 0.05 -0.05 -0.04 1.64 1.60 2zm3A1 LEU 1081 HG -0.01 -0.10 -0.37 -0.04 1.64 1.11 2zm3A1 LEU 1081 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 2zm3A1 LEU 1081 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 2zm3A1 MET 1082 H -0.01 0.24 -0.01 -0.55 8.47 8.15 2zm3A1 MET 1082 HA -0.04 0.05 0.79 -0.75 4.52 4.56 2zm3A1 MET 1082 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.14 2zm3A1 MET 1082 HB3 -0.05 0.11 -0.31 -0.04 2.03 1.74 2zm3A1 MET 1082 HG2 -0.01 0.09 -0.37 -0.04 2.63 2.30 2zm3A1 MET 1082 HG3 -0.01 -0.00 -0.22 -0.04 2.56 2.28 2zm3A1 MET 1082 HE3 -0.04 -0.02 -0.41 -0.04 2.10 1.58 2zm3A1 THR 1083 H -0.06 0.07 0.00 -0.55 8.28 7.75 2zm3A1 THR 1083 HA -0.03 0.04 0.05 -0.75 4.39 3.71 2zm3A1 THR 1083 HB -0.04 0.06 0.04 -0.04 4.32 4.34 2zm3A1 THR 1083 HG23 -0.03 -0.00 -0.00 -0.04 1.22 1.14 2zm3A1 ARG 1084 H -0.11 0.36 -0.35 -0.55 8.46 7.81 2zm3A1 ARG 1084 HA -0.02 0.19 0.80 -0.75 4.34 4.55 2zm3A1 ARG 1084 HB2 -0.26 0.05 -0.17 -0.04 1.90 1.48 2zm3A1 ARG 1084 HB3 -0.11 -0.01 0.06 -0.04 1.80 1.70 2zm3A1 ARG 1084 HG2 -0.08 0.03 -0.12 -0.04 1.67 1.45 2zm3A1 ARG 1084 HG3 -0.22 -0.17 -0.30 -0.04 1.67 0.94 2zm3A1 ARG 1084 HD2 -0.63 0.02 -0.11 -0.04 3.22 2.47 2zm3A1 ARG 1084 HD3 -0.17 0.02 -0.07 -0.04 3.22 2.96 2zm3A1 GLY 1085 H -0.03 0.44 -0.14 -0.55 8.43 8.14 2zm3A1 GLY 1085 HA2 -0.00 0.03 0.29 -0.51 4.01 3.82 2zm3A1 GLY 1085 HA3 0.02 0.07 0.29 -0.51 4.01 3.88 2zm3A1 ASP 1086 H 0.02 0.10 0.18 -0.55 8.40 8.15 2zm3A1 ASP 1086 HA 0.01 0.23 0.76 -0.75 4.63 4.87 2zm3A1 ASP 1086 HB2 0.00 0.17 0.21 -0.04 2.71 3.05 2zm3A1 ASP 1086 HB3 0.00 0.02 0.17 -0.04 2.70 2.85 2zm3A1 LEU 1087 H 0.03 0.71 0.16 -0.55 8.37 8.71 2zm3A1 LEU 1087 HA 0.12 0.09 0.15 -0.75 4.35 3.95 2zm3A1 LEU 1087 HB2 0.04 -0.02 -0.10 -0.04 1.64 1.52 2zm3A1 LEU 1087 HB3 0.06 0.22 0.18 -0.04 1.64 2.05 2zm3A1 LEU 1087 HG 0.12 -0.04 -0.25 -0.04 1.64 1.44 2zm3A1 LEU 1087 HD13 0.16 0.01 -0.05 -0.04 0.93 1.01 2zm3A1 LEU 1087 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 2zm3A1 LYS 1088 H 0.06 0.19 -0.48 -0.55 8.42 7.64 2zm3A1 LYS 1088 HA 0.11 0.07 0.28 -0.75 4.32 4.02 2zm3A1 LYS 1088 HB2 0.07 -0.20 -0.13 -0.04 1.87 1.57 2zm3A1 LYS 1088 HB3 0.05 -0.00 0.01 -0.04 1.79 1.81 2zm3A1 LYS 1088 HG2 0.09 0.11 -0.28 -0.04 1.46 1.33 2zm3A1 LYS 1088 HG3 0.15 0.01 -0.03 -0.04 1.46 1.54 2zm3A1 LYS 1088 HD2 0.06 -0.11 -0.02 -0.04 1.69 1.58 2zm3A1 LYS 1088 HD3 0.05 0.02 -0.05 -0.04 1.68 1.66 2zm3A1 LYS 1088 HE2 0.11 -0.02 -0.04 -0.04 2.99 2.99 2zm3A1 LYS 1088 HE3 0.12 0.11 -0.07 -0.04 2.99 3.11 2zm3A1 SER 1089 H 0.07 0.13 -0.09 -0.55 8.46 8.03 2zm3A1 SER 1089 HA 0.05 0.09 0.45 -0.75 4.49 4.33 2zm3A1 SER 1089 HB2 0.04 0.04 0.09 -0.04 3.95 4.09 2zm3A1 SER 1089 HB3 0.04 -0.05 0.09 -0.04 3.93 3.97 2zm3A1 TYR 1090 H 0.19 0.29 -0.45 -0.55 8.29 7.77 2zm3A1 TYR 1090 HA 0.03 0.10 0.55 -0.75 4.56 4.49 2zm3A1 TYR 1090 HB2 0.03 0.18 -0.06 -0.04 3.06 3.18 2zm3A1 TYR 1090 HB3 0.04 -0.01 -0.01 -0.04 2.98 2.96 2zm3A1 TYR 1090 HD2 0.06 0.02 -0.10 -0.04 7.15 7.09 2zm3A1 TYR 1090 HE2 0.16 -0.02 -0.08 -0.04 6.85 6.88 2zm3A1 LEU 1091 H 0.13 0.52 -0.09 -0.55 8.37 8.38 2zm3A1 LEU 1091 HA -0.15 0.04 0.43 -0.75 4.35 3.92 2zm3A1 LEU 1091 HB2 0.06 0.14 0.07 -0.04 1.64 1.86 2zm3A1 LEU 1091 HB3 -0.00 -0.08 -0.10 -0.04 1.64 1.41 2zm3A1 LEU 1091 HG 0.19 0.10 0.03 -0.04 1.64 1.92 2zm3A1 LEU 1091 HD13 0.08 -0.04 -0.16 -0.04 0.93 0.78 2zm3A1 LEU 1091 HD23 0.06 0.00 0.05 -0.04 0.89 0.96 2zm3A1 ARG 1092 H -0.00 0.30 -0.21 -0.55 8.46 8.00 2zm3A1 ARG 1092 HA -0.03 0.19 0.51 -0.75 4.34 4.26 2zm3A1 ARG 1092 HB2 0.01 -0.03 0.14 -0.04 1.90 1.98 2zm3A1 ARG 1092 HB3 -0.00 -0.06 0.03 -0.04 1.80 1.73 2zm3A1 ARG 1092 HG2 0.01 0.11 0.11 -0.04 1.67 1.86 2zm3A1 ARG 1092 HG3 0.03 0.04 0.06 -0.04 1.67 1.77 2zm3A1 ARG 1092 HD2 0.05 -0.13 -0.03 -0.04 3.22 3.07 2zm3A1 ARG 1092 HD3 0.03 -0.07 0.03 -0.04 3.22 3.16 2zm3A1 SER 1093 H -0.08 0.31 -0.39 -0.55 8.46 7.76 2zm3A1 SER 1093 HA -0.04 0.01 0.41 -0.75 4.49 4.12 2zm3A1 SER 1093 HB2 -0.03 -0.08 0.14 -0.04 3.95 3.94 2zm3A1 SER 1093 HB3 -0.03 0.07 0.19 -0.04 3.93 4.12 2zm3A1 LEU 1094 H -0.17 0.26 -0.82 -0.55 8.37 7.10 2zm3A1 LEU 1094 HA -0.12 0.10 0.35 -0.75 4.35 3.92 2zm3A1 LEU 1094 HB2 -0.15 0.21 0.02 -0.04 1.64 1.69 2zm3A1 LEU 1094 HB3 -0.12 -0.14 -0.22 -0.04 1.64 1.12 2zm3A1 LEU 1094 HG -0.56 0.26 0.02 -0.04 1.64 1.32 2zm3A1 LEU 1094 HD13 -0.15 -0.02 -0.04 -0.04 0.93 0.68 2zm3A1 LEU 1094 HD23 -0.29 -0.02 -0.20 -0.04 0.89 0.34 2zm3A1 ARG 1095 H -0.07 0.41 -0.29 -0.55 8.46 7.96 2zm3A1 ARG 1095 HA -0.05 0.05 0.51 -0.75 4.34 4.09 2zm3A1 ARG 1095 HB2 -0.04 0.05 0.16 -0.04 1.90 2.03 2zm3A1 ARG 1095 HB3 -0.04 -0.13 0.08 -0.04 1.80 1.67 2zm3A1 ARG 1095 HG2 -0.05 -0.05 0.05 -0.04 1.67 1.58 2zm3A1 ARG 1095 HG3 -0.06 0.08 0.15 -0.04 1.67 1.80 2zm3A1 ARG 1095 HD2 -0.03 0.17 0.15 -0.04 3.22 3.46 2zm3A1 ARG 1095 HD3 -0.03 -0.00 0.16 -0.04 3.22 3.31 2zm3A1 PRO 1096 HA -0.03 0.18 0.31 -0.51 4.44 4.40 2zm3A1 PRO 1096 HB2 -0.02 -0.06 0.11 -0.04 2.28 2.27 2zm3A1 PRO 1096 HB3 -0.03 0.03 0.14 -0.04 2.02 2.12 2zm3A1 PRO 1096 HG2 -0.03 -0.04 0.01 -0.04 2.03 1.93 2zm3A1 PRO 1096 HG3 -0.03 -0.01 0.07 -0.04 2.03 2.02 2zm3A1 PRO 1096 HD2 -0.04 0.05 0.23 -0.04 3.68 3.88 2zm3A1 PRO 1096 HD3 -0.04 0.23 0.22 -0.04 3.65 4.01 2zm3A1 GLU 1097 H -0.02 0.12 -0.84 -0.55 8.60 7.31 2zm3A1 GLU 1097 HA -0.01 0.23 0.80 -0.75 4.29 4.54 2zm3A1 GLU 1097 HB2 -0.01 0.03 0.01 -0.04 2.09 2.07 2zm3A1 GLU 1097 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.93 2zm3A1 GLU 1097 HG2 -0.02 -0.03 -0.07 -0.04 2.34 2.18 2zm3A1 GLU 1097 HG3 -0.02 0.06 -0.37 -0.04 2.34 1.97 2zm3A1 ASN 1101 HA 0.02 -0.05 0.27 -0.75 4.76 4.25 2zm3A1 ASN 1101 HB2 0.02 0.04 0.12 -0.04 2.88 3.02 2zm3A1 ASN 1101 HB3 0.02 0.05 0.15 -0.04 2.79 2.97 2zm3A1 ASN 1101 HD21 0.06 -0.02 -0.04 -0.04 7.03 6.99 2zm3A1 ASN 1101 HD22 0.05 0.08 -0.02 -0.04 7.74 7.82 2zm3A1 PRO 1102 HA 0.01 0.11 0.33 -0.51 4.44 4.38 2zm3A1 PRO 1102 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.22 2zm3A1 PRO 1102 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 2zm3A1 PRO 1102 HG2 0.02 -0.01 0.07 -0.04 2.03 2.06 2zm3A1 PRO 1102 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2zm3A1 PRO 1102 HD2 0.02 0.05 0.16 -0.04 3.68 3.87 2zm3A1 PRO 1102 HD3 0.01 0.20 0.19 -0.04 3.65 4.02 2zm3A1 VAL 1103 H 0.05 0.05 -0.74 -0.55 8.24 7.04 2zm3A1 VAL 1103 HA 0.05 0.15 0.72 -0.75 4.13 4.30 2zm3A1 VAL 1103 HB 0.08 -0.07 -0.05 -0.04 2.12 2.04 2zm3A1 VAL 1103 HG13 0.14 0.00 -0.16 -0.04 0.97 0.91 2zm3A1 VAL 1103 HG23 0.19 -0.01 0.07 -0.04 0.95 1.16 2zm3A1 LEU 1104 H 0.03 0.69 -0.13 -0.55 8.37 8.41 2zm3A1 LEU 1104 HA 0.04 0.09 0.96 -0.75 4.35 4.69 2zm3A1 LEU 1104 HB2 -0.00 0.16 0.15 -0.04 1.64 1.91 2zm3A1 LEU 1104 HB3 -0.05 0.05 -0.10 -0.04 1.64 1.49 2zm3A1 LEU 1104 HG 0.08 -0.19 -0.21 -0.04 1.64 1.28 2zm3A1 LEU 1104 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2zm3A1 LEU 1104 HD23 0.20 0.03 -0.13 -0.04 0.89 0.95 2zm3A1 ALA 1105 H -0.04 0.19 0.09 -0.55 8.40 8.09 2zm3A1 ALA 1105 HA -0.04 0.29 0.78 -0.75 4.34 4.61 2zm3A1 ALA 1105 HB3 -0.04 -0.02 -0.06 -0.04 1.41 1.25 2zm3A1 PRO 1106 HA -0.07 0.09 0.44 -0.51 4.44 4.39 2zm3A1 PRO 1106 HB2 -0.05 -0.08 -0.01 -0.04 2.28 2.10 2zm3A1 PRO 1106 HB3 -0.06 0.04 0.07 -0.04 2.02 2.03 2zm3A1 PRO 1106 HG2 -0.05 -0.07 0.09 -0.04 2.03 1.96 2zm3A1 PRO 1106 HG3 -0.06 0.17 0.08 -0.04 2.03 2.19 2zm3A1 PRO 1106 HD2 -0.04 -0.02 0.20 -0.04 3.68 3.77 2zm3A1 PRO 1106 HD3 -0.05 0.38 0.22 -0.04 3.65 4.16 2zm3A1 PRO 1107 HA -0.04 0.04 0.42 -0.51 4.44 4.35 2zm3A1 PRO 1107 HB2 -0.02 0.00 -0.02 -0.04 2.28 2.20 2zm3A1 PRO 1107 HB3 0.00 -0.04 0.06 -0.04 2.02 2.01 2zm3A1 PRO 1107 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 2zm3A1 PRO 1107 HG3 0.02 0.08 0.10 -0.04 2.03 2.18 2zm3A1 PRO 1107 HD2 -0.04 0.10 0.18 -0.04 3.68 3.87 2zm3A1 PRO 1107 HD3 -0.05 0.16 0.26 -0.04 3.65 3.97 2zm3A1 SER 1108 H -0.04 0.06 0.20 -0.55 8.46 8.14 2zm3A1 SER 1108 HA -0.03 0.23 0.63 -0.75 4.49 4.57 2zm3A1 SER 1108 HB2 -0.03 -0.08 0.23 -0.04 3.95 4.03 2zm3A1 SER 1108 HB3 -0.03 0.18 0.17 -0.04 3.93 4.20 2zm3A1 LEU 1109 H -0.03 0.20 0.19 -0.55 8.37 8.18 2zm3A1 LEU 1109 HA -0.03 0.15 0.48 -0.75 4.35 4.20 2zm3A1 LEU 1109 HB2 -0.03 0.07 0.18 -0.04 1.64 1.82 2zm3A1 LEU 1109 HB3 -0.02 -0.01 0.16 -0.04 1.64 1.72 2zm3A1 LEU 1109 HG -0.02 0.02 -0.18 -0.04 1.64 1.42 2zm3A1 LEU 1109 HD13 -0.03 -0.01 0.07 -0.04 0.93 0.93 2zm3A1 LEU 1109 HD23 -0.02 0.00 0.02 -0.04 0.89 0.86 2zm3A1 SER 1110 H -0.03 0.07 -0.16 -0.55 8.46 7.80 2zm3A1 SER 1110 HA -0.03 0.14 0.41 -0.75 4.49 4.25 2zm3A1 SER 1110 HB2 -0.02 0.00 0.11 -0.04 3.95 4.00 2zm3A1 SER 1110 HB3 -0.02 -0.02 0.06 -0.04 3.93 3.91 2zm3A1 LYS 1111 H -0.03 0.06 -0.20 -0.55 8.42 7.70 2zm3A1 LYS 1111 HA -0.02 0.07 0.51 -0.75 4.32 4.13 2zm3A1 LYS 1111 HB2 -0.02 0.07 0.13 -0.04 1.87 2.00 2zm3A1 LYS 1111 HB3 -0.01 0.09 0.05 -0.04 1.79 1.87 2zm3A1 LYS 1111 HG2 -0.04 -0.13 0.10 -0.04 1.46 1.34 2zm3A1 LYS 1111 HG3 -0.07 0.09 0.10 -0.04 1.46 1.54 2zm3A1 LYS 1111 HD2 -0.06 0.05 0.05 -0.04 1.69 1.69 2zm3A1 LYS 1111 HD3 -0.04 -0.05 -0.00 -0.04 1.68 1.54 2zm3A1 LYS 1111 HE2 -0.08 -0.04 0.02 -0.04 2.99 2.85 2zm3A1 LYS 1111 HE3 -0.16 0.09 0.02 -0.04 2.99 2.90 2zm3A1 MET 1112 H -0.02 0.47 -0.27 -0.55 8.47 8.10 2zm3A1 MET 1112 HA -0.00 0.05 0.41 -0.75 4.52 4.23 2zm3A1 MET 1112 HB2 -0.03 0.06 0.10 -0.04 2.15 2.24 2zm3A1 MET 1112 HB3 -0.03 -0.05 0.00 -0.04 2.03 1.92 2zm3A1 MET 1112 HG2 -0.02 -0.01 -0.03 -0.04 2.63 2.53 2zm3A1 MET 1112 HG3 -0.02 0.19 -0.08 -0.04 2.56 2.61 2zm3A1 MET 1112 HE3 -0.06 0.04 -0.21 -0.04 2.10 1.83 2zm3A1 ILE 1113 H -0.02 0.47 -0.21 -0.55 8.25 7.93 2zm3A1 ILE 1113 HA -0.02 0.02 0.45 -0.75 4.18 3.87 2zm3A1 ILE 1113 HB -0.04 0.17 0.12 -0.04 1.89 2.10 2zm3A1 ILE 1113 HG12 -0.03 0.45 0.12 -0.04 1.49 2.00 2zm3A1 ILE 1113 HG13 -0.03 -0.05 -0.01 -0.04 1.21 1.08 2zm3A1 ILE 1113 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.69 2zm3A1 ILE 1113 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.73 2zm3A1 GLN 1114 H -0.03 0.44 -0.21 -0.55 8.47 8.13 2zm3A1 GLN 1114 HA -0.09 -0.03 0.46 -0.75 4.36 3.95 2zm3A1 GLN 1114 HB2 -0.02 0.07 0.19 -0.04 2.15 2.36 2zm3A1 GLN 1114 HB3 0.01 0.18 0.22 -0.04 2.02 2.38 2zm3A1 GLN 1114 HG2 0.05 0.04 0.01 -0.04 2.40 2.46 2zm3A1 GLN 1114 HG3 0.05 -0.03 -0.12 -0.04 2.39 2.24 2zm3A1 GLN 1114 HE21 0.12 -0.03 0.04 -0.04 6.97 7.06 2zm3A1 GLN 1114 HE22 0.15 0.02 0.01 -0.04 7.69 7.83 2zm3A1 MET 1115 H 0.01 0.63 -0.02 -0.55 8.47 8.55 2zm3A1 MET 1115 HA 0.04 -0.02 0.48 -0.75 4.52 4.27 2zm3A1 MET 1115 HB2 0.03 0.13 0.15 -0.04 2.15 2.42 2zm3A1 MET 1115 HB3 0.05 -0.06 -0.01 -0.04 2.03 1.96 2zm3A1 MET 1115 HG2 0.07 -0.03 0.05 -0.04 2.63 2.67 2zm3A1 MET 1115 HG3 0.06 0.06 0.09 -0.04 2.56 2.72 2zm3A1 MET 1115 HE3 0.22 0.01 -0.03 -0.04 2.10 2.26 2zm3A1 ALA 1116 H 0.02 0.47 -0.40 -0.55 8.40 7.94 2zm3A1 ALA 1116 HA 0.17 -0.01 0.35 -0.75 4.34 4.10 2zm3A1 ALA 1116 HB3 0.10 0.04 0.09 -0.04 1.41 1.59 2zm3A1 GLY 1117 H -0.04 0.72 0.03 -0.55 8.43 8.59 2zm3A1 GLY 1117 HA2 -0.06 -0.01 0.44 -0.51 4.01 3.86 2zm3A1 GLY 1117 HA3 -0.26 0.09 0.32 -0.51 4.01 3.65 2zm3A1 GLU 1118 H -0.07 0.64 -0.14 -0.55 8.60 8.49 2zm3A1 GLU 1118 HA -0.48 -0.06 0.46 -0.75 4.29 3.47 2zm3A1 GLU 1118 HB2 0.01 0.09 0.22 -0.04 2.09 2.37 2zm3A1 GLU 1118 HB3 -0.01 0.18 0.14 -0.04 1.99 2.25 2zm3A1 GLU 1118 HG2 0.22 -0.08 0.05 -0.04 2.34 2.49 2zm3A1 GLU 1118 HG3 0.01 0.11 0.13 -0.04 2.34 2.55 2zm3A1 ILE 1119 H 0.05 0.63 -0.10 -0.55 8.25 8.28 2zm3A1 ILE 1119 HA 0.02 0.03 0.45 -0.75 4.18 3.93 2zm3A1 ILE 1119 HB 0.31 0.14 0.12 -0.04 1.89 2.42 2zm3A1 ILE 1119 HG12 0.06 -0.09 -0.09 -0.04 1.49 1.33 2zm3A1 ILE 1119 HG13 0.08 0.24 0.07 -0.04 1.21 1.56 2zm3A1 ILE 1119 HG23 0.19 -0.04 -0.16 -0.04 0.93 0.89 2zm3A1 ILE 1119 HD13 0.08 -0.03 -0.11 -0.04 0.88 0.78 2zm3A1 ALA 1120 H 0.05 0.63 -0.17 -0.55 8.40 8.37 2zm3A1 ALA 1120 HA -0.44 -0.02 0.44 -0.75 4.34 3.56 2zm3A1 ALA 1120 HB3 -0.18 0.02 0.11 -0.04 1.41 1.32 2zm3A1 ASP 1121 H -0.00 0.70 -0.16 -0.55 8.40 8.40 2zm3A1 ASP 1121 HA 0.21 -0.03 0.49 -0.75 4.63 4.55 2zm3A1 ASP 1121 HB2 0.28 0.21 0.20 -0.04 2.71 3.36 2zm3A1 ASP 1121 HB3 -0.02 0.15 0.23 -0.04 2.70 3.02 2zm3A1 GLY 1122 H 0.02 0.60 -0.02 -0.55 8.43 8.48 2zm3A1 GLY 1122 HA2 0.08 -0.06 0.33 -0.51 4.01 3.85 2zm3A1 GLY 1122 HA3 0.05 0.20 0.31 -0.51 4.01 4.06 2zm3A1 MET 1123 H -0.24 0.40 -0.41 -0.55 8.47 7.67 2zm3A1 MET 1123 HA -0.25 0.04 0.60 -0.75 4.52 4.15 2zm3A1 MET 1123 HB2 -1.34 0.10 0.17 -0.04 2.15 1.04 2zm3A1 MET 1123 HB3 -1.60 -0.09 0.04 -0.04 2.03 0.34 2zm3A1 MET 1123 HG2 -0.32 0.26 0.06 -0.04 2.63 2.59 2zm3A1 MET 1123 HG3 -0.53 -0.03 -0.01 -0.04 2.56 1.94 2zm3A1 MET 1123 HE3 -0.04 -0.03 0.06 -0.04 2.10 2.05 2zm3A1 ALA 1124 H -0.17 0.75 0.05 -0.55 8.40 8.49 2zm3A1 ALA 1124 HA 0.12 -0.09 0.50 -0.75 4.34 4.11 2zm3A1 ALA 1124 HB3 0.28 0.02 0.07 -0.04 1.41 1.75 2zm3A1 TYR 1125 H -0.09 0.56 -0.25 -0.55 8.29 7.96 2zm3A1 TYR 1125 HA -1.39 0.03 0.31 -0.75 4.56 2.75 2zm3A1 TYR 1125 HB2 -0.32 -0.10 0.06 -0.04 3.06 2.66 2zm3A1 TYR 1125 HB3 -0.22 0.18 0.12 -0.04 2.98 3.02 2zm3A1 TYR 1125 HD2 -0.24 0.01 -0.08 -0.04 7.15 6.80 2zm3A1 TYR 1125 HE2 -0.02 0.03 -0.08 -0.04 6.85 6.74 2zm3A1 LEU 1126 H -0.13 0.41 -0.12 -0.55 8.37 7.99 2zm3A1 LEU 1126 HA -0.37 0.06 0.38 -0.75 4.35 3.67 2zm3A1 LEU 1126 HB2 -0.07 0.04 0.21 -0.04 1.64 1.77 2zm3A1 LEU 1126 HB3 -0.01 0.01 -0.12 -0.04 1.64 1.48 2zm3A1 LEU 1126 HG -0.03 0.13 0.05 -0.04 1.64 1.76 2zm3A1 LEU 1126 HD13 0.24 -0.03 -0.10 -0.04 0.93 1.00 2zm3A1 LEU 1126 HD23 -0.82 -0.00 -0.07 -0.04 0.89 -0.04 2zm3A1 ASN 1127 H -0.07 0.59 0.01 -0.55 8.53 8.52 2zm3A1 ASN 1127 HA 0.03 0.15 0.48 -0.75 4.76 4.66 2zm3A1 ASN 1127 HB2 0.09 0.06 0.19 -0.04 2.88 3.17 2zm3A1 ASN 1127 HB3 0.07 -0.07 0.13 -0.04 2.79 2.88 2zm3A1 ASN 1127 HD21 0.50 -0.04 0.15 -0.04 7.03 7.59 2zm3A1 ASN 1127 HD22 0.32 -0.08 0.10 -0.04 7.74 8.05 2zm3A1 ALA 1128 H -0.19 0.42 -0.45 -0.55 8.40 7.63 2zm3A1 ALA 1128 HA -0.01 0.01 0.50 -0.75 4.34 4.09 2zm3A1 ALA 1128 HB3 -0.14 0.02 0.07 -0.04 1.41 1.33 2zm3A1 ASN 1129 H -0.22 0.43 -0.14 -0.55 8.53 8.05 2zm3A1 ASN 1129 HA -0.04 0.12 0.75 -0.75 4.76 4.84 2zm3A1 ASN 1129 HB2 -0.05 0.04 0.10 -0.04 2.88 2.93 2zm3A1 ASN 1129 HB3 0.19 -0.04 0.15 -0.04 2.79 3.05 2zm3A1 ASN 1129 HD21 -0.71 -0.11 -0.05 -0.04 7.03 6.13 2zm3A1 ASN 1129 HD22 -0.92 0.54 0.09 -0.04 7.74 7.42 2zm3A1 LYS 1130 H -0.05 0.25 -0.84 -0.55 8.42 7.22 2zm3A1 LYS 1130 HA -0.08 0.09 0.32 -0.75 4.32 3.90 2zm3A1 LYS 1130 HB2 -0.19 0.15 -0.23 -0.04 1.87 1.57 2zm3A1 LYS 1130 HB3 -0.18 -0.23 0.20 -0.04 1.79 1.54 2zm3A1 LYS 1130 HG2 -0.06 0.10 -0.14 -0.04 1.46 1.32 2zm3A1 LYS 1130 HG3 -0.07 -0.01 -0.10 -0.04 1.46 1.24 2zm3A1 LYS 1130 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.54 2zm3A1 LYS 1130 HD3 -0.05 0.14 0.09 -0.04 1.68 1.82 2zm3A1 LYS 1130 HE2 -0.02 -0.07 0.02 -0.04 2.99 2.88 2zm3A1 LYS 1130 HE3 -0.02 0.04 0.02 -0.04 2.99 3.00 2zm3A1 PHE 1131 H 0.09 0.44 -0.05 -0.55 8.34 8.27 2zm3A1 PHE 1131 HA 0.01 0.24 0.95 -0.75 4.62 5.06 2zm3A1 PHE 1131 HB2 -0.07 -0.01 -0.10 -0.04 3.15 2.92 2zm3A1 PHE 1131 HB3 0.03 -0.05 -0.17 -0.04 3.06 2.83 2zm3A1 PHE 1131 HD2 0.04 -0.00 -0.31 -0.04 7.28 6.96 2zm3A1 PHE 1131 HE2 0.07 -0.02 -0.09 -0.04 7.38 7.30 2zm3A1 PHE 1131 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 2zm3A1 VAL 1132 H 0.15 0.62 0.20 -0.55 8.24 8.66 2zm3A1 VAL 1132 HA 0.15 0.09 0.84 -0.75 4.13 4.46 2zm3A1 VAL 1132 HB 0.09 0.07 -0.05 -0.04 2.12 2.18 2zm3A1 VAL 1132 HG13 0.19 -0.05 -0.18 -0.04 0.97 0.89 2zm3A1 VAL 1132 HG23 0.06 0.04 -0.27 -0.04 0.95 0.74 2zm3A1 HIS 1133 H 0.23 0.10 0.08 -0.55 8.41 8.27 2zm3A1 HIS 1133 HA 0.09 0.16 0.41 -0.75 4.63 4.54 2zm3A1 HIS 1133 HB2 0.03 0.07 0.08 -0.04 3.26 3.40 2zm3A1 HIS 1133 HB3 0.07 -0.14 0.11 -0.04 3.20 3.19 2zm3A1 HIS 1133 HD2 -0.18 0.03 -0.04 -0.04 6.97 6.73 2zm3A1 HIS 1133 HE1 -0.17 0.12 -0.12 -0.04 7.75 7.53 2zm3A1 ARG 1134 H 0.25 0.02 -0.02 -0.55 8.46 8.16 2zm3A1 ARG 1134 HA 0.23 -0.01 0.23 -0.75 4.34 4.04 2zm3A1 ARG 1134 HB2 -0.11 0.42 0.01 -0.04 1.90 2.18 2zm3A1 ARG 1134 HB3 -0.31 -0.05 0.07 -0.04 1.80 1.46 2zm3A1 ARG 1134 HG2 -0.29 -0.10 -0.14 -0.04 1.67 1.10 2zm3A1 ARG 1134 HG3 -0.04 -0.09 -0.62 -0.04 1.67 0.88 2zm3A1 ARG 1134 HD2 -0.24 -0.05 -0.13 -0.04 3.22 2.76 2zm3A1 ARG 1134 HD3 -0.22 0.50 -0.05 -0.04 3.22 3.41 2zm3A1 ASP 1135 H 0.55 -0.06 -0.59 -0.55 8.40 7.75 2zm3A1 ASP 1135 HA 0.14 0.24 0.71 -0.75 4.63 4.96 2zm3A1 ASP 1135 HB2 0.03 0.07 -0.39 -0.04 2.71 2.38 2zm3A1 ASP 1135 HB3 0.15 -0.01 -0.06 -0.04 2.70 2.74 2zm3A1 LEU 1136 H 0.17 0.05 -0.03 -0.55 8.37 8.02 2zm3A1 LEU 1136 HA -0.27 0.07 0.52 -0.75 4.35 3.91 2zm3A1 LEU 1136 HB2 -0.06 -0.08 0.09 -0.04 1.64 1.56 2zm3A1 LEU 1136 HB3 0.20 0.03 0.07 -0.04 1.64 1.90 2zm3A1 LEU 1136 HG 0.15 0.02 -0.31 -0.04 1.64 1.46 2zm3A1 LEU 1136 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.72 2zm3A1 LEU 1136 HD23 0.28 0.00 -0.06 -0.04 0.89 1.07 2zm3A1 ALA 1137 H -0.09 0.31 0.23 -0.55 8.40 8.30 2zm3A1 ALA 1137 HA 0.19 0.14 0.37 -0.75 4.34 4.28 2zm3A1 ALA 1137 HB3 -0.74 0.05 -0.06 -0.04 1.41 0.62 2zm3A1 ALA 1138 H 0.22 0.26 0.12 -0.55 8.40 8.45 2zm3A1 ALA 1138 HA 0.07 0.12 0.33 -0.75 4.34 4.11 2zm3A1 ALA 1138 HB3 0.15 0.05 0.00 -0.04 1.41 1.57 2zm3A1 ARG 1139 H -0.06 0.14 -0.19 -0.55 8.46 7.79 2zm3A1 ARG 1139 HA -0.01 -0.06 0.41 -0.75 4.34 3.93 2zm3A1 ARG 1139 HB2 -0.06 0.05 0.09 -0.04 1.90 1.94 2zm3A1 ARG 1139 HB3 -0.07 -0.00 0.08 -0.04 1.80 1.76 2zm3A1 ARG 1139 HG2 -0.28 -0.10 -0.10 -0.04 1.67 1.14 2zm3A1 ARG 1139 HG3 -0.15 0.09 -0.43 -0.04 1.67 1.14 2zm3A1 ARG 1139 HD2 -0.13 0.02 -0.05 -0.04 3.22 3.02 2zm3A1 ARG 1139 HD3 -0.29 -0.00 -0.04 -0.04 3.22 2.85 2zm3A1 ASN 1140 H -0.09 0.33 -0.51 -0.55 8.53 7.72 2zm3A1 ASN 1140 HA -0.07 0.20 0.83 -0.75 4.76 4.97 2zm3A1 ASN 1140 HB2 -0.11 0.01 0.16 -0.04 2.88 2.90 2zm3A1 ASN 1140 HB3 -0.08 -0.07 0.23 -0.04 2.79 2.83 2zm3A1 ASN 1140 HD21 -0.08 -0.07 -0.03 -0.04 7.03 6.81 2zm3A1 ASN 1140 HD22 -0.03 0.64 0.12 -0.04 7.74 8.44 2zm3A1 CYS 1141 H -0.03 0.36 -0.09 -0.55 8.50 8.18 2zm3A1 CYS 1141 HA -0.04 0.14 1.07 -0.75 4.58 4.99 2zm3A1 CYS 1141 HB2 0.01 -0.03 0.12 -0.04 2.97 3.03 2zm3A1 CYS 1141 HB3 0.00 0.07 0.09 -0.04 2.97 3.10 2zm3A1 MET 1142 H -0.01 0.58 0.33 -0.55 8.47 8.83 2zm3A1 MET 1142 HA -0.02 0.18 1.01 -0.75 4.52 4.94 2zm3A1 MET 1142 HB2 -0.01 -0.05 -0.11 -0.04 2.15 1.94 2zm3A1 MET 1142 HB3 -0.02 0.06 -0.09 -0.04 2.03 1.94 2zm3A1 MET 1142 HG2 -0.01 -0.12 -0.63 -0.04 2.63 1.82 2zm3A1 MET 1142 HG3 0.00 0.03 -0.17 -0.04 2.56 2.38 2zm3A1 MET 1142 HE3 -0.01 0.03 -0.13 -0.04 2.10 1.95 2zm3A1 VAL 1143 H -0.07 0.89 0.11 -0.55 8.24 8.62 2zm3A1 VAL 1143 HA -0.10 0.26 0.94 -0.75 4.13 4.47 2zm3A1 VAL 1143 HB -0.31 0.07 -0.15 -0.04 2.12 1.69 2zm3A1 VAL 1143 HG13 -0.45 0.06 -0.23 -0.04 0.97 0.31 2zm3A1 VAL 1143 HG23 -0.29 -0.02 -0.25 -0.04 0.95 0.35 2zm3A1 ALA 1144 H -0.09 0.73 0.11 -0.55 8.40 8.61 2zm3A1 ALA 1144 HA -0.09 0.00 0.57 -0.75 4.34 4.06 2zm3A1 ALA 1144 HB3 -0.06 -0.02 0.09 -0.04 1.41 1.38 2zm3A1 GLU 1145 H -0.10 0.18 0.18 -0.55 8.60 8.32 2zm3A1 GLU 1145 HA -0.24 0.15 0.38 -0.75 4.29 3.83 2zm3A1 GLU 1145 HB2 -0.08 -0.02 0.15 -0.04 2.09 2.10 2zm3A1 GLU 1145 HB3 -0.07 -0.02 0.14 -0.04 1.99 2.00 2zm3A1 GLU 1145 HG2 -0.04 0.01 -0.01 -0.04 2.34 2.26 2zm3A1 GLU 1145 HG3 -0.08 0.04 -0.20 -0.04 2.34 2.06 2zm3A1 ASP 1146 H -0.07 0.03 -0.17 -0.55 8.40 7.64 2zm3A1 ASP 1146 HA 0.02 0.25 0.66 -0.75 4.63 4.81 2zm3A1 ASP 1146 HB2 0.10 0.05 0.15 -0.04 2.71 2.97 2zm3A1 ASP 1146 HB3 0.04 0.01 0.04 -0.04 2.70 2.75 2zm3A1 PHE 1147 H -0.30 0.41 -0.77 -0.55 8.34 7.14 2zm3A1 PHE 1147 HA -0.11 0.14 0.16 -0.75 4.62 4.05 2zm3A1 PHE 1147 HB2 0.02 0.21 0.04 -0.04 3.15 3.37 2zm3A1 PHE 1147 HB3 -0.01 -0.05 0.11 -0.04 3.06 3.06 2zm3A1 PHE 1147 HD2 -0.01 -0.02 -0.19 -0.04 7.28 7.02 2zm3A1 PHE 1147 HE2 0.14 -0.00 -0.02 -0.04 7.38 7.46 2zm3A1 PHE 1147 HZ 0.07 0.04 0.01 -0.04 7.32 7.41 2zm3A1 THR 1148 H 0.06 -0.07 -0.50 -0.55 8.28 7.23 2zm3A1 THR 1148 HA 0.13 0.07 0.47 -0.75 4.39 4.32 2zm3A1 THR 1148 HB 0.03 -0.12 0.00 -0.04 4.32 4.20 2zm3A1 THR 1148 HG23 0.14 0.03 -0.17 -0.04 1.22 1.19 2zm3A1 VAL 1149 H 0.11 0.11 0.20 -0.55 8.24 8.11 2zm3A1 VAL 1149 HA 0.01 0.33 0.97 -0.75 4.13 4.69 2zm3A1 VAL 1149 HB 0.06 -0.05 0.13 -0.04 2.12 2.22 2zm3A1 VAL 1149 HG13 0.03 -0.00 -0.09 -0.04 0.97 0.87 2zm3A1 VAL 1149 HG23 0.04 0.02 -0.02 -0.04 0.95 0.95 2zm3A1 LYS 1150 H 0.01 0.52 0.31 -0.55 8.42 8.71 2zm3A1 LYS 1150 HA 0.09 0.23 0.83 -0.75 4.32 4.72 2zm3A1 LYS 1150 HB2 0.01 -0.06 -0.22 -0.04 1.87 1.55 2zm3A1 LYS 1150 HB3 0.03 -0.01 -0.52 -0.04 1.79 1.25 2zm3A1 LYS 1150 HG2 0.02 0.13 -0.37 -0.04 1.46 1.19 2zm3A1 LYS 1150 HG3 -0.02 -0.04 -0.52 -0.04 1.46 0.84 2zm3A1 LYS 1150 HD2 -0.08 -0.09 -0.29 -0.04 1.69 1.19 2zm3A1 LYS 1150 HD3 -0.15 0.08 -0.37 -0.04 1.68 1.20 2zm3A1 LYS 1150 HE2 -0.42 0.04 -0.06 -0.04 2.99 2.52 2zm3A1 LYS 1150 HE3 -0.16 -0.15 -0.14 -0.04 2.99 2.50 2zm3A1 ILE 1151 H 0.05 0.63 0.34 -0.55 8.25 8.72 2zm3A1 ILE 1151 HA -0.08 0.05 0.77 -0.75 4.18 4.16 2zm3A1 ILE 1151 HB 0.11 0.00 0.20 -0.04 1.89 2.16 2zm3A1 ILE 1151 HG12 0.02 0.16 0.22 -0.04 1.49 1.84 2zm3A1 ILE 1151 HG13 -0.06 -0.04 -0.05 -0.04 1.21 1.03 2zm3A1 ILE 1151 HG23 -0.35 -0.02 -0.00 -0.04 0.93 0.52 2zm3A1 ILE 1151 HD13 -0.08 0.00 -0.00 -0.04 0.88 0.76 2zm3A1 GLY 1152 H -0.13 0.62 0.46 -0.55 8.43 8.83 2zm3A1 GLY 1152 HA2 0.08 0.14 0.79 -0.51 4.01 4.50 2zm3A1 GLY 1152 HA3 -0.01 -0.01 0.13 -0.51 4.01 3.61 2zm3A1 ASP 1153 H -0.35 0.21 0.16 -0.55 8.40 7.88 2zm3A1 ASP 1153 HA 0.00 0.14 0.80 -0.75 4.63 4.81 2zm3A1 ASP 1153 HB2 -0.05 0.10 -0.13 -0.04 2.71 2.59 2zm3A1 ASP 1153 HB3 -0.07 0.00 0.13 -0.04 2.70 2.72 2zm3A1 PHE 1154 H 0.13 0.18 0.10 -0.55 8.34 8.20 2zm3A1 PHE 1154 HA -0.26 0.21 0.94 -0.75 4.62 4.75 2zm3A1 PHE 1154 HB2 0.01 0.07 -0.01 -0.04 3.15 3.19 2zm3A1 PHE 1154 HB3 0.01 0.03 0.12 -0.04 3.06 3.18 2zm3A1 PHE 1154 HD2 -0.02 -0.00 -0.16 -0.04 7.28 7.06 2zm3A1 PHE 1154 HE2 -0.05 0.05 -0.14 -0.04 7.38 7.20 2zm3A1 PHE 1154 HZ -0.03 0.00 -0.09 -0.04 7.32 7.16 2zm3A1 GLY 1155 H -0.00 0.08 -0.00 -0.55 8.43 7.95 2zm3A1 GLY 1155 HA2 0.05 0.09 0.34 -0.51 4.01 3.99 2zm3A1 GLY 1155 HA3 0.01 0.00 0.30 -0.51 4.01 3.82 2zm3A1 MET 1156 H -0.12 -0.00 -0.46 -0.55 8.47 7.34 2zm3A1 MET 1156 HA -0.05 0.21 0.79 -0.75 4.52 4.71 2zm3A1 MET 1156 HB2 -0.11 0.05 -0.09 -0.04 2.15 1.96 2zm3A1 MET 1156 HB3 -0.11 0.00 0.05 -0.04 2.03 1.93 2zm3A1 MET 1156 HG2 -0.06 -0.14 -0.23 -0.04 2.63 2.15 2zm3A1 MET 1156 HG3 -0.05 -0.00 -0.13 -0.04 2.56 2.33 2zm3A1 MET 1156 HE3 -0.04 -0.02 -0.14 -0.04 2.10 1.86 2zm3A1 THR 1157 H -0.04 0.26 -0.17 -0.55 8.28 7.79 2zm3A1 THR 1157 HA -0.01 0.26 0.51 -0.75 4.39 4.40 2zm3A1 THR 1157 HB 0.19 -0.01 -0.07 -0.04 4.32 4.39 2zm3A1 THR 1157 HG23 0.04 -0.08 0.02 -0.04 1.22 1.16 2zm3A1 ARG 1158 H 0.12 0.40 0.29 -0.55 8.46 8.72 2zm3A1 ARG 1158 HA 0.09 0.16 0.86 -0.75 4.34 4.70 2zm3A1 ARG 1158 HB2 0.01 -0.08 -0.02 -0.04 1.90 1.77 2zm3A1 ARG 1158 HB3 0.01 0.05 -0.05 -0.04 1.80 1.77 2zm3A1 ARG 1158 HG2 -0.06 0.17 -0.33 -0.04 1.67 1.41 2zm3A1 ARG 1158 HG3 -0.06 -0.02 -0.10 -0.04 1.67 1.45 2zm3A1 ARG 1158 HD2 0.00 -0.05 0.02 -0.04 3.22 3.16 2zm3A1 ARG 1158 HD3 0.02 0.19 0.05 -0.04 3.22 3.44 2zm3A1 ASP 1159 H 0.03 0.16 0.14 -0.55 8.40 8.18 2zm3A1 ASP 1159 HA -0.53 0.22 0.79 -0.75 4.63 4.35 2zm3A1 ASP 1159 HB2 -0.07 0.01 0.11 -0.04 2.71 2.71 2zm3A1 ASP 1159 HB3 -0.08 -0.04 0.19 -0.04 2.70 2.73 2zm3A1 ILE 1160 H -0.27 0.72 0.24 -0.55 8.25 8.39 2zm3A1 ILE 1160 HA -0.07 0.27 0.91 -0.75 4.18 4.53 2zm3A1 ILE 1160 HB -0.04 -0.24 0.14 -0.04 1.89 1.70 2zm3A1 ILE 1160 HG12 -0.05 -0.01 -0.32 -0.04 1.49 1.07 2zm3A1 ILE 1160 HG13 -0.11 0.14 -0.10 -0.04 1.21 1.10 2zm3A1 ILE 1160 HG23 -0.00 0.03 -0.28 -0.04 0.93 0.64 2zm3A1 ILE 1160 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 2zm3A1 GLU 1162 HA -0.02 -0.02 0.31 -0.75 4.29 3.80 2zm3A1 GLU 1162 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.10 2zm3A1 GLU 1162 HB3 -0.02 0.00 -0.14 -0.04 1.99 1.79 2zm3A1 GLU 1162 HG2 -0.01 -0.00 -0.00 -0.04 2.34 2.28 2zm3A1 GLU 1162 HG3 -0.02 -0.00 0.08 -0.04 2.34 2.36 2zm3A1 THR 1163 H -0.03 0.15 -0.94 -0.55 8.28 6.90 2zm3A1 THR 1163 HA -0.01 0.16 0.80 -0.75 4.39 4.59 2zm3A1 THR 1163 HB -0.02 -0.01 0.04 -0.04 4.32 4.29 2zm3A1 THR 1163 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.04 2zm3A1 ASP 1164 H -0.03 0.45 0.15 -0.55 8.40 8.41 2zm3A1 ASP 1164 HA -0.04 0.11 0.29 -0.75 4.63 4.24 2zm3A1 ASP 1164 HB2 -0.01 0.31 0.07 -0.04 2.71 3.04 2zm3A1 ASP 1164 HB3 -0.05 -0.14 0.15 -0.04 2.70 2.62 2zm3A1 ARG 1167 HA 0.14 0.12 0.35 -0.75 4.34 4.19 2zm3A1 ARG 1167 HB2 0.04 -0.09 0.03 -0.04 1.90 1.85 2zm3A1 ARG 1167 HB3 0.04 -0.07 0.04 -0.04 1.80 1.76 2zm3A1 ARG 1167 HG2 0.04 0.12 -0.28 -0.04 1.67 1.51 2zm3A1 ARG 1167 HG3 0.03 0.09 -0.11 -0.04 1.67 1.64 2zm3A1 ARG 1167 HD2 0.02 -0.06 -0.06 -0.04 3.22 3.07 2zm3A1 ARG 1167 HD3 0.01 0.05 -0.04 -0.04 3.22 3.20 2zm3A1 LYS 1168 H 0.20 0.58 0.26 -0.55 8.42 8.90 2zm3A1 LYS 1168 HA 0.06 -0.04 0.52 -0.75 4.32 4.10 2zm3A1 LYS 1168 HB2 0.22 -0.03 0.11 -0.04 1.87 2.12 2zm3A1 LYS 1168 HB3 0.17 0.03 0.15 -0.04 1.79 2.10 2zm3A1 LYS 1168 HG2 0.09 -0.09 -0.11 -0.04 1.46 1.31 2zm3A1 LYS 1168 HG3 0.06 0.13 -0.38 -0.04 1.46 1.23 2zm3A1 LYS 1168 HD2 0.02 -0.05 0.05 -0.04 1.69 1.66 2zm3A1 LYS 1168 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2zm3A1 LYS 1168 HE2 0.01 -0.02 -0.20 -0.04 2.99 2.74 2zm3A1 LYS 1168 HE3 0.02 -0.14 -0.30 -0.04 2.99 2.53 2zm3A1 GLY 1169 H 0.03 0.05 0.18 -0.55 8.43 8.15 2zm3A1 GLY 1169 HA2 0.02 0.11 0.42 -0.51 4.01 4.05 2zm3A1 GLY 1169 HA3 0.02 -0.07 0.35 -0.51 4.01 3.80 2zm3A1 GLY 1170 H 0.02 0.02 -0.03 -0.55 8.43 7.89 2zm3A1 GLY 1170 HA2 0.02 0.25 0.79 -0.51 4.01 4.56 2zm3A1 GLY 1170 HA3 0.01 -0.09 0.33 -0.51 4.01 3.75 2zm3A1 LYS 1171 H 0.01 0.05 0.11 -0.55 8.42 8.04 2zm3A1 LYS 1171 HA 0.02 0.06 0.39 -0.75 4.32 4.04 2zm3A1 LYS 1171 HB2 0.01 -0.02 0.12 -0.04 1.87 1.94 2zm3A1 LYS 1171 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 2zm3A1 LYS 1171 HG2 0.01 -0.05 -0.05 -0.04 1.46 1.32 2zm3A1 LYS 1171 HG3 0.01 0.05 -0.31 -0.04 1.46 1.17 2zm3A1 LYS 1171 HD2 0.02 0.01 0.10 -0.04 1.69 1.77 2zm3A1 LYS 1171 HD3 0.01 -0.05 0.02 -0.04 1.68 1.63 2zm3A1 LYS 1171 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.86 2zm3A1 LYS 1171 HE3 0.01 0.14 -0.03 -0.04 2.99 3.07 2zm3A1 GLY 1172 H 0.03 0.19 0.23 -0.55 8.43 8.33 2zm3A1 GLY 1172 HA2 0.01 0.16 0.86 -0.51 4.01 4.52 2zm3A1 GLY 1172 HA3 0.04 0.06 0.31 -0.51 4.01 3.92 2zm3A1 LEU 1173 H 0.00 0.13 0.10 -0.55 8.37 8.06 2zm3A1 LEU 1173 HA 0.02 0.25 0.90 -0.75 4.35 4.77 2zm3A1 LEU 1173 HB2 -0.01 0.01 0.00 -0.04 1.64 1.59 2zm3A1 LEU 1173 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 2zm3A1 LEU 1173 HG 0.00 -0.04 -0.42 -0.04 1.64 1.14 2zm3A1 LEU 1173 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.81 2zm3A1 LEU 1173 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81 2zm3A1 LEU 1174 H 0.04 0.02 -0.05 -0.55 8.37 7.83 2zm3A1 LEU 1174 HA 0.03 0.08 0.49 -0.75 4.35 4.20 2zm3A1 LEU 1174 HB2 0.14 -0.03 -0.04 -0.04 1.64 1.67 2zm3A1 LEU 1174 HB3 0.14 0.11 -0.01 -0.04 1.64 1.83 2zm3A1 LEU 1174 HG 0.00 -0.17 0.04 -0.04 1.64 1.48 2zm3A1 LEU 1174 HD13 0.04 0.05 0.01 -0.04 0.93 0.99 2zm3A1 LEU 1174 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.81 2zm3A1 PRO 1175 HA 0.12 0.06 0.47 -0.51 4.44 4.57 2zm3A1 PRO 1175 HB2 0.43 -0.08 -0.05 -0.04 2.28 2.53 2zm3A1 PRO 1175 HB3 0.10 0.06 0.08 -0.04 2.02 2.22 2zm3A1 PRO 1175 HG2 0.11 0.01 0.04 -0.04 2.03 2.14 2zm3A1 PRO 1175 HG3 -0.22 0.03 0.02 -0.04 2.03 1.83 2zm3A1 PRO 1175 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 2zm3A1 PRO 1175 HD3 -0.01 0.20 0.17 -0.04 3.65 3.97 2zm3A1 VAL 1176 H 0.13 0.13 0.14 -0.55 8.24 8.08 2zm3A1 VAL 1176 HA 0.09 0.15 0.21 -0.75 4.13 3.83 2zm3A1 VAL 1176 HB -0.02 0.05 -0.05 -0.04 2.12 2.06 2zm3A1 VAL 1176 HG13 0.02 0.03 0.03 -0.04 0.97 1.00 2zm3A1 VAL 1176 HG23 0.03 0.01 0.08 -0.04 0.95 1.03 2zm3A1 ARG 1177 H 0.25 0.03 -0.25 -0.55 8.46 7.93 2zm3A1 ARG 1177 HA -0.07 0.13 0.18 -0.75 4.34 3.82 2zm3A1 ARG 1177 HB2 -0.03 -0.04 -0.02 -0.04 1.90 1.77 2zm3A1 ARG 1177 HB3 -0.27 0.05 0.06 -0.04 1.80 1.59 2zm3A1 ARG 1177 HG2 -0.04 0.05 -0.09 -0.04 1.67 1.55 2zm3A1 ARG 1177 HG3 0.05 -0.16 -0.02 -0.04 1.67 1.49 2zm3A1 ARG 1177 HD2 0.14 -0.07 -0.02 -0.04 3.22 3.23 2zm3A1 ARG 1177 HD3 0.01 0.37 -0.03 -0.04 3.22 3.52 2zm3A1 TRP 1178 H 0.47 0.27 -0.71 -0.55 7.97 7.45 2zm3A1 TRP 1178 HA 0.25 0.20 0.86 -0.75 4.62 5.18 2zm3A1 TRP 1178 HB2 0.14 0.04 -0.06 -0.04 3.23 3.31 2zm3A1 TRP 1178 HB3 0.20 0.02 0.09 -0.04 3.23 3.50 2zm3A1 TRP 1178 HD1 0.17 0.12 0.10 -0.04 7.22 7.58 2zm3A1 TRP 1178 HE1 0.13 -0.16 -0.01 -0.04 10.20 10.13 2zm3A1 TRP 1178 HE3 0.09 -0.06 -0.26 -0.04 7.59 7.32 2zm3A1 TRP 1178 HZ2 0.13 -0.03 -0.01 -0.04 7.44 7.49 2zm3A1 TRP 1178 HZ3 0.07 -0.04 -0.07 -0.04 7.13 7.06 2zm3A1 TRP 1178 HH2 0.09 0.02 -0.03 -0.04 7.19 7.23 2zm3A1 MET 1179 H 0.21 0.46 -0.06 -0.55 8.47 8.53 2zm3A1 MET 1179 HA 0.18 0.06 0.66 -0.75 4.52 4.67 2zm3A1 MET 1179 HB2 0.02 0.10 0.07 -0.04 2.15 2.30 2zm3A1 MET 1179 HB3 -0.05 -0.03 -0.06 -0.04 2.03 1.84 2zm3A1 MET 1179 HG2 0.24 -0.02 -0.13 -0.04 2.63 2.68 2zm3A1 MET 1179 HG3 0.22 0.12 -0.21 -0.04 2.56 2.64 2zm3A1 MET 1179 HE3 0.06 -0.00 -0.22 -0.04 2.10 1.90 2zm3A1 SER 1180 H -0.20 0.04 0.18 -0.55 8.46 7.94 2zm3A1 SER 1180 HA -2.19 0.25 0.47 -0.75 4.49 2.27 2zm3A1 SER 1180 HB2 -0.55 0.14 0.18 -0.04 3.95 3.69 2zm3A1 SER 1180 HB3 -0.21 0.04 0.25 -0.04 3.93 3.97 2zm3A1 PRO 1181 HA -0.40 0.11 0.41 -0.51 4.44 4.05 2zm3A1 PRO 1181 HB2 -0.66 -0.02 0.13 -0.04 2.28 1.68 2zm3A1 PRO 1181 HB3 -0.35 0.18 0.18 -0.04 2.02 1.99 2zm3A1 PRO 1181 HG2 -0.59 0.10 0.11 -0.04 2.03 1.61 2zm3A1 PRO 1181 HG3 -0.62 0.24 0.13 -0.04 2.03 1.74 2zm3A1 PRO 1181 HD2 -1.20 0.07 0.24 -0.04 3.68 2.75 2zm3A1 PRO 1181 HD3 -3.06 0.20 0.20 -0.04 3.65 0.95 2zm3A1 GLU 1182 H -0.43 0.16 -0.08 -0.55 8.60 7.70 2zm3A1 GLU 1182 HA -0.24 0.14 0.48 -0.75 4.29 3.92 2zm3A1 GLU 1182 HB2 -0.17 0.01 0.07 -0.04 2.09 1.97 2zm3A1 GLU 1182 HB3 -0.25 0.10 0.12 -0.04 1.99 1.92 2zm3A1 GLU 1182 HG2 -0.24 0.07 -0.12 -0.04 2.34 2.01 2zm3A1 GLU 1182 HG3 -0.11 -0.01 -0.07 -0.04 2.34 2.11 2zm3A1 SER 1183 H -0.37 0.06 -0.28 -0.55 8.46 7.32 2zm3A1 SER 1183 HA -0.52 0.07 0.55 -0.75 4.49 3.84 2zm3A1 SER 1183 HB2 -0.34 0.12 0.06 -0.04 3.95 3.74 2zm3A1 SER 1183 HB3 -0.83 0.02 -0.01 -0.04 3.93 3.06 2zm3A1 LEU 1184 H -0.27 0.52 -0.21 -0.55 8.37 7.86 2zm3A1 LEU 1184 HA -0.10 0.01 0.36 -0.75 4.35 3.86 2zm3A1 LEU 1184 HB2 -0.19 0.17 0.12 -0.04 1.64 1.70 2zm3A1 LEU 1184 HB3 -0.11 -0.04 0.01 -0.04 1.64 1.45 2zm3A1 LEU 1184 HG -0.20 0.15 -0.14 -0.04 1.64 1.40 2zm3A1 LEU 1184 HD13 -0.19 0.01 -0.14 -0.04 0.93 0.57 2zm3A1 LEU 1184 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.74 2zm3A1 LYS 1185 H -0.17 0.19 -0.36 -0.55 8.42 7.52 2zm3A1 LYS 1185 HA -0.07 0.07 0.44 -0.75 4.32 4.01 2zm3A1 LYS 1185 HB2 -0.11 0.12 0.13 -0.04 1.87 1.97 2zm3A1 LYS 1185 HB3 -0.12 -0.04 0.17 -0.04 1.79 1.75 2zm3A1 LYS 1185 HG2 -0.05 -0.01 -0.12 -0.04 1.46 1.24 2zm3A1 LYS 1185 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.39 2zm3A1 LYS 1185 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.58 2zm3A1 LYS 1185 HD3 -0.05 0.06 0.01 -0.04 1.68 1.67 2zm3A1 LYS 1185 HE2 -0.09 0.00 0.01 -0.04 2.99 2.87 2zm3A1 LYS 1185 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.85 2zm3A1 ASP 1186 H -0.13 0.41 0.06 -0.55 8.40 8.20 2zm3A1 ASP 1186 HA -0.04 0.24 0.93 -0.75 4.63 5.01 2zm3A1 ASP 1186 HB2 -0.08 -0.01 0.07 -0.04 2.71 2.65 2zm3A1 ASP 1186 HB3 -0.04 -0.00 0.11 -0.04 2.70 2.72 2zm3A1 GLY 1187 H -0.12 0.38 0.02 -0.55 8.43 8.16 2zm3A1 GLY 1187 HA2 -0.07 0.11 0.39 -0.51 4.01 3.93 2zm3A1 GLY 1187 HA3 0.05 0.11 0.47 -0.51 4.01 4.13 2zm3A1 VAL 1188 H -0.20 0.10 -0.20 -0.55 8.24 7.40 2zm3A1 VAL 1188 HA 0.02 0.21 0.75 -0.75 4.13 4.37 2zm3A1 VAL 1188 HB -0.12 -0.03 -0.05 -0.04 2.12 1.88 2zm3A1 VAL 1188 HG13 -0.03 -0.03 -0.29 -0.04 0.97 0.58 2zm3A1 VAL 1188 HG23 -0.02 0.05 -0.09 -0.04 0.95 0.85 2zm3A1 PHE 1189 H 0.18 0.37 0.28 -0.55 8.34 8.61 2zm3A1 PHE 1189 HA 0.02 0.03 0.94 -0.75 4.62 4.85 2zm3A1 PHE 1189 HB2 0.02 0.10 0.05 -0.04 3.15 3.28 2zm3A1 PHE 1189 HB3 0.05 -0.07 -0.04 -0.04 3.06 2.95 2zm3A1 PHE 1189 HD2 0.04 0.01 -0.10 -0.04 7.28 7.19 2zm3A1 PHE 1189 HE2 0.03 0.04 -0.04 -0.04 7.38 7.37 2zm3A1 PHE 1189 HZ 0.02 -0.00 -0.08 -0.04 7.32 7.22 2zm3A1 THR 1190 H 0.10 0.00 0.19 -0.55 8.28 8.02 2zm3A1 THR 1190 HA -0.01 0.42 0.82 -0.75 4.39 4.86 2zm3A1 THR 1190 HB -0.43 0.01 0.26 -0.04 4.32 4.12 2zm3A1 THR 1190 HG23 -0.01 0.07 -0.19 -0.04 1.22 1.05 2zm3A1 THR 1191 H -0.29 0.35 0.21 -0.55 8.28 8.00 2zm3A1 THR 1191 HA 0.10 0.09 0.67 -0.75 4.39 4.50 2zm3A1 THR 1191 HB 0.07 -0.04 0.16 -0.04 4.32 4.47 2zm3A1 THR 1191 HG23 -0.02 0.06 0.12 -0.04 1.22 1.33 2zm3A1 TYR 1192 H -0.49 0.12 -0.07 -0.55 8.29 7.29 2zm3A1 TYR 1192 HA 0.01 0.20 0.48 -0.75 4.56 4.50 2zm3A1 TYR 1192 HB2 0.03 -0.06 0.02 -0.04 3.06 3.01 2zm3A1 TYR 1192 HB3 0.04 0.25 0.12 -0.04 2.98 3.35 2zm3A1 TYR 1192 HD2 -0.00 0.01 -0.04 -0.04 7.15 7.08 2zm3A1 TYR 1192 HE2 0.01 0.04 -0.02 -0.04 6.85 6.83 2zm3A1 SER 1193 H 0.14 0.03 -0.19 -0.55 8.46 7.89 2zm3A1 SER 1193 HA 0.23 0.16 0.55 -0.75 4.49 4.67 2zm3A1 SER 1193 HB2 0.04 -0.00 0.20 -0.04 3.95 4.14 2zm3A1 SER 1193 HB3 -0.01 0.04 0.16 -0.04 3.93 4.07 2zm3A1 ASP 1194 H 0.23 0.25 -0.36 -0.55 8.40 7.98 2zm3A1 ASP 1194 HA 0.36 0.00 0.66 -0.75 4.63 4.90 2zm3A1 ASP 1194 HB2 0.34 0.19 0.28 -0.04 2.71 3.48 2zm3A1 ASP 1194 HB3 0.54 -0.00 0.06 -0.04 2.70 3.26 2zm3A1 VAL 1195 H 0.16 0.39 -0.11 -0.55 8.24 8.13 2zm3A1 VAL 1195 HA -0.02 -0.06 0.48 -0.75 4.13 3.77 2zm3A1 VAL 1195 HB 0.03 0.15 0.29 -0.04 2.12 2.54 2zm3A1 VAL 1195 HG13 -0.05 0.05 -0.03 -0.04 0.97 0.90 2zm3A1 VAL 1195 HG23 -0.82 0.08 0.07 -0.04 0.95 0.24 2zm3A1 TRP 1196 H 0.44 0.36 -0.10 -0.55 7.97 8.12 2zm3A1 TRP 1196 HA 0.34 0.26 0.44 -0.75 4.62 4.90 2zm3A1 TRP 1196 HB2 0.17 0.05 0.18 -0.04 3.23 3.59 2zm3A1 TRP 1196 HB3 0.19 0.05 0.18 -0.04 3.23 3.61 2zm3A1 TRP 1196 HD1 0.20 0.10 -0.59 -0.04 7.22 6.89 2zm3A1 TRP 1196 HE1 -0.09 0.03 -0.34 -0.04 10.20 9.76 2zm3A1 TRP 1196 HE3 0.19 0.13 0.07 -0.04 7.59 7.95 2zm3A1 TRP 1196 HZ2 -0.31 -0.02 -0.04 -0.04 7.44 7.04 2zm3A1 TRP 1196 HZ3 0.13 0.22 -0.24 -0.04 7.13 7.19 2zm3A1 TRP 1196 HH2 -0.09 0.11 -0.00 -0.04 7.19 7.16 2zm3A1 SER 1197 H 0.54 0.31 -0.24 -0.55 8.46 8.52 2zm3A1 SER 1197 HA 0.53 0.11 0.40 -0.75 4.49 4.77 2zm3A1 SER 1197 HB2 0.40 -0.03 0.20 -0.04 3.95 4.48 2zm3A1 SER 1197 HB3 0.43 0.12 0.09 -0.04 3.93 4.53 2zm3A1 PHE 1198 H 0.50 0.53 -0.16 -0.55 8.34 8.66 2zm3A1 PHE 1198 HA 0.20 -0.08 0.36 -0.75 4.62 4.35 2zm3A1 PHE 1198 HB2 0.49 -0.02 0.09 -0.04 3.15 3.67 2zm3A1 PHE 1198 HB3 0.21 0.24 0.15 -0.04 3.06 3.62 2zm3A1 PHE 1198 HD2 0.07 0.04 -0.11 -0.04 7.28 7.24 2zm3A1 PHE 1198 HE2 0.03 0.01 -0.06 -0.04 7.38 7.31 2zm3A1 PHE 1198 HZ 0.03 0.00 -0.05 -0.04 7.32 7.26 2zm3A1 GLY 1199 H 0.15 0.58 -0.27 -0.55 8.43 8.34 2zm3A1 GLY 1199 HA2 -0.43 -0.05 0.40 -0.51 4.01 3.42 2zm3A1 GLY 1199 HA3 -0.61 0.17 0.31 -0.51 4.01 3.37 2zm3A1 VAL 1200 H 0.28 0.43 -0.26 -0.55 8.24 8.14 2zm3A1 VAL 1200 HA 0.43 0.01 0.47 -0.75 4.13 4.29 2zm3A1 VAL 1200 HB 0.25 0.15 0.19 -0.04 2.12 2.67 2zm3A1 VAL 1200 HG13 -0.56 -0.02 0.02 -0.04 0.97 0.36 2zm3A1 VAL 1200 HG23 -0.02 0.06 0.01 -0.04 0.95 0.95 2zm3A1 VAL 1201 H 0.16 0.51 -0.12 -0.55 8.24 8.25 2zm3A1 VAL 1201 HA 0.29 -0.00 0.63 -0.75 4.13 4.29 2zm3A1 VAL 1201 HB 0.18 -0.16 0.01 -0.04 2.12 2.10 2zm3A1 VAL 1201 HG13 0.27 0.05 -0.16 -0.04 0.97 1.09 2zm3A1 VAL 1201 HG23 -0.06 0.04 -0.18 -0.04 0.95 0.70 2zm3A1 LEU 1202 H -0.18 0.59 -0.17 -0.55 8.37 8.07 2zm3A1 LEU 1202 HA -0.14 0.01 0.51 -0.75 4.35 3.97 2zm3A1 LEU 1202 HB2 -0.23 0.27 0.16 -0.04 1.64 1.80 2zm3A1 LEU 1202 HB3 -0.17 -0.05 -0.03 -0.04 1.64 1.35 2zm3A1 LEU 1202 HG -0.93 0.18 -0.00 -0.04 1.64 0.85 2zm3A1 LEU 1202 HD13 -0.26 -0.00 -0.09 -0.04 0.93 0.53 2zm3A1 LEU 1202 HD23 -0.28 -0.03 -0.02 -0.04 0.89 0.52 2zm3A1 TRP 1203 H 0.26 0.46 -0.21 -0.55 7.97 7.93 2zm3A1 TRP 1203 HA 0.03 0.02 0.39 -0.75 4.62 4.31 2zm3A1 TRP 1203 HB2 0.30 0.07 0.12 -0.04 3.23 3.68 2zm3A1 TRP 1203 HB3 0.08 0.22 0.17 -0.04 3.23 3.67 2zm3A1 TRP 1203 HD1 0.28 0.02 -0.05 -0.04 7.22 7.43 2zm3A1 TRP 1203 HE1 -0.02 0.26 -0.02 -0.04 10.20 10.38 2zm3A1 TRP 1203 HE3 -0.06 0.08 -0.25 -0.04 7.59 7.33 2zm3A1 TRP 1203 HZ2 -0.12 -0.01 -0.03 -0.04 7.44 7.25 2zm3A1 TRP 1203 HZ3 -0.08 0.37 -0.38 -0.04 7.13 7.00 2zm3A1 TRP 1203 HH2 -0.10 0.10 -0.34 -0.04 7.19 6.80 2zm3A1 GLU 1204 H 0.34 0.40 -0.22 -0.55 8.60 8.58 2zm3A1 GLU 1204 HA 0.12 0.02 0.42 -0.75 4.29 4.10 2zm3A1 GLU 1204 HB2 0.25 0.09 0.22 -0.04 2.09 2.61 2zm3A1 GLU 1204 HB3 0.20 -0.07 0.01 -0.04 1.99 2.10 2zm3A1 GLU 1204 HG2 0.43 0.09 0.06 -0.04 2.34 2.88 2zm3A1 GLU 1204 HG3 0.47 0.19 0.09 -0.04 2.34 3.05 2zm3A1 ILE 1205 H 0.03 0.52 -0.25 -0.55 8.25 8.00 2zm3A1 ILE 1205 HA 0.00 0.02 0.47 -0.75 4.18 3.92 2zm3A1 ILE 1205 HB -0.04 0.14 0.17 -0.04 1.89 2.13 2zm3A1 ILE 1205 HG12 0.04 -0.06 0.02 -0.04 1.49 1.45 2zm3A1 ILE 1205 HG13 0.03 0.32 0.13 -0.04 1.21 1.65 2zm3A1 ILE 1205 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2zm3A1 ILE 1205 HD13 -0.02 -0.04 -0.07 -0.04 0.88 0.72 2zm3A1 ALA 1206 H -0.13 0.47 -0.21 -0.55 8.40 7.99 2zm3A1 ALA 1206 HA -0.13 0.07 0.47 -0.75 4.34 4.00 2zm3A1 ALA 1206 HB3 -0.18 -0.01 0.08 -0.04 1.41 1.26 2zm3A1 THR 1207 H -0.31 0.21 -0.49 -0.55 8.28 7.14 2zm3A1 THR 1207 HA -0.33 0.21 0.85 -0.75 4.39 4.37 2zm3A1 THR 1207 HB -0.49 -0.07 0.10 -0.04 4.32 3.81 2zm3A1 THR 1207 HG23 -1.47 0.02 -0.08 -0.04 1.22 -0.35 2zm3A1 LEU 1208 H -0.13 0.29 -0.36 -0.55 8.37 7.62 2zm3A1 LEU 1208 HA -0.05 0.01 0.29 -0.75 4.35 3.84 2zm3A1 LEU 1208 HB2 -0.08 0.08 0.00 -0.04 1.64 1.61 2zm3A1 LEU 1208 HB3 -0.06 0.12 0.10 -0.04 1.64 1.75 2zm3A1 LEU 1208 HG -0.09 -0.03 -0.19 -0.04 1.64 1.29 2zm3A1 LEU 1208 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.68 2zm3A1 LEU 1208 HD23 -0.07 0.04 0.10 -0.04 0.89 0.92 2zm3A1 ALA 1209 H -0.05 0.66 -0.05 -0.55 8.40 8.41 2zm3A1 ALA 1209 HA 0.12 -0.08 0.31 -0.75 4.34 3.94 2zm3A1 ALA 1209 HB3 0.09 0.00 -0.06 -0.04 1.41 1.40 2zm3A1 GLU 1210 H -0.07 0.03 -0.09 -0.55 8.60 7.92 2zm3A1 GLU 1210 HA 0.09 0.14 0.75 -0.75 4.29 4.52 2zm3A1 GLU 1210 HB2 -0.06 -0.05 -0.04 -0.04 2.09 1.91 2zm3A1 GLU 1210 HB3 0.11 -0.05 0.07 -0.04 1.99 2.08 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0.89 0.83 2zm3A1 ARG 1223 H -0.02 0.24 -0.26 -0.55 8.46 7.88 2zm3A1 ARG 1223 HA -0.02 0.09 0.44 -0.75 4.34 4.10 2zm3A1 ARG 1223 HB2 0.02 0.02 0.12 -0.04 1.90 2.01 2zm3A1 ARG 1223 HB3 0.01 -0.00 -0.02 -0.04 1.80 1.75 2zm3A1 ARG 1223 HG2 -0.01 0.01 0.00 -0.04 1.67 1.63 2zm3A1 ARG 1223 HG3 -0.01 0.08 0.06 -0.04 1.67 1.76 2zm3A1 ARG 1223 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.17 2zm3A1 ARG 1223 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.15 2zm3A1 PHE 1224 H 0.10 0.50 -0.16 -0.55 8.34 8.22 2zm3A1 PHE 1224 HA -0.05 0.01 0.36 -0.75 4.62 4.19 2zm3A1 PHE 1224 HB2 -0.08 0.07 0.13 -0.04 3.15 3.23 2zm3A1 PHE 1224 HB3 -0.19 0.03 0.16 -0.04 3.06 3.03 2zm3A1 PHE 1224 HD2 -0.08 0.02 -0.12 -0.04 7.28 7.06 2zm3A1 PHE 1224 HE2 0.09 0.01 -0.24 -0.04 7.38 7.20 2zm3A1 PHE 1224 HZ 0.04 0.09 -0.01 -0.04 7.32 7.40 2zm3A1 VAL 1225 H -0.04 0.67 -0.10 -0.55 8.24 8.22 2zm3A1 VAL 1225 HA -0.16 0.17 0.35 -0.75 4.13 3.74 2zm3A1 VAL 1225 HB -0.17 0.10 0.01 -0.04 2.12 2.02 2zm3A1 VAL 1225 HG13 -0.18 0.03 -0.14 -0.04 0.97 0.65 2zm3A1 VAL 1225 HG23 -0.22 -0.00 -0.07 -0.04 0.95 0.62 2zm3A1 MET 1226 H -0.09 0.36 -0.32 -0.55 8.47 7.88 2zm3A1 MET 1226 HA -0.11 0.01 0.52 -0.75 4.52 4.19 2zm3A1 MET 1226 HB2 -0.07 0.47 0.23 -0.04 2.15 2.74 2zm3A1 MET 1226 HB3 -0.04 -0.04 0.00 -0.04 2.03 1.91 2zm3A1 MET 1226 HG2 -0.06 -0.06 0.07 -0.04 2.63 2.54 2zm3A1 MET 1226 HG3 -0.13 0.01 0.08 -0.04 2.56 2.49 2zm3A1 MET 1226 HE3 -0.03 -0.02 -0.02 -0.04 2.10 1.98 2zm3A1 GLU 1227 H -0.08 0.33 -0.38 -0.55 8.60 7.93 2zm3A1 GLU 1227 HA -0.04 0.12 0.69 -0.75 4.29 4.31 2zm3A1 GLU 1227 HB2 -0.08 0.17 0.13 -0.04 2.09 2.27 2zm3A1 GLU 1227 HB3 -0.09 -0.08 0.16 -0.04 1.99 1.94 2zm3A1 GLU 1227 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.22 2zm3A1 GLU 1227 HG3 -0.03 -0.02 -0.11 -0.04 2.34 2.14 2zm3A1 GLY 1228 H -0.03 0.27 -0.40 -0.55 8.43 7.73 2zm3A1 GLY 1228 HA2 0.09 0.04 0.23 -0.51 4.01 3.86 2zm3A1 GLY 1228 HA3 -0.21 0.07 0.60 -0.51 4.01 3.96 2zm3A1 GLY 1229 H -0.42 0.47 0.06 -0.55 8.43 7.99 2zm3A1 GLY 1229 HA2 -0.50 0.00 0.43 -0.51 4.01 3.43 2zm3A1 GLY 1229 HA3 -1.88 -0.03 0.18 -0.51 4.01 1.76 2zm3A1 LEU 1230 H -0.03 0.14 0.14 -0.55 8.37 8.08 2zm3A1 LEU 1230 HA -0.08 0.19 0.83 -0.75 4.35 4.54 2zm3A1 LEU 1230 HB2 0.12 -0.07 -0.03 -0.04 1.64 1.62 2zm3A1 LEU 1230 HB3 0.07 0.04 0.02 -0.04 1.64 1.72 2zm3A1 LEU 1230 HG 0.07 0.10 -0.29 -0.04 1.64 1.48 2zm3A1 LEU 1230 HD13 0.19 -0.02 -0.05 -0.04 0.93 1.01 2zm3A1 LEU 1230 HD23 0.12 0.09 -0.03 -0.04 0.89 1.02 2zm3A1 LEU 1231 H -0.68 0.15 0.07 -0.55 8.37 7.37 2zm3A1 LEU 1231 HA -0.31 -0.01 0.57 -0.75 4.35 3.84 2zm3A1 LEU 1231 HB2 -0.66 0.02 0.04 -0.04 1.64 0.99 2zm3A1 LEU 1231 HB3 -0.70 0.08 0.01 -0.04 1.64 0.99 2zm3A1 LEU 1231 HG -1.39 0.02 0.02 -0.04 1.64 0.25 2zm3A1 LEU 1231 HD13 -1.61 0.02 0.01 -0.04 0.93 -0.68 2zm3A1 LEU 1231 HD23 -1.99 0.01 0.04 -0.04 0.89 -1.09 2zm3A1 ASP 1232 H 0.04 0.05 0.13 -0.55 8.40 8.08 2zm3A1 ASP 1232 HA 0.17 0.08 0.54 -0.75 4.63 4.66 2zm3A1 ASP 1232 HB2 0.09 -0.04 0.03 -0.04 2.71 2.75 2zm3A1 ASP 1232 HB3 0.03 0.06 -0.01 -0.04 2.70 2.74 2zm3A1 LYS 1233 H -0.25 0.07 0.09 -0.55 8.42 7.78 2zm3A1 LYS 1233 HA -0.34 0.09 0.44 -0.75 4.32 3.75 2zm3A1 LYS 1233 HB2 -2.80 -0.01 0.09 -0.04 1.87 -0.90 2zm3A1 LYS 1233 HB3 -0.63 -0.07 0.11 -0.04 1.79 1.17 2zm3A1 LYS 1233 HG2 -0.33 0.26 -0.30 -0.04 1.46 1.04 2zm3A1 LYS 1233 HG3 -0.57 -0.04 -0.03 -0.04 1.46 0.77 2zm3A1 LYS 1233 HD2 -0.45 -0.04 -0.02 -0.04 1.69 1.13 2zm3A1 LYS 1233 HD3 -0.27 -0.05 -0.04 -0.04 1.68 1.27 2zm3A1 LYS 1233 HE2 -0.12 0.07 -0.05 -0.04 2.99 2.85 2zm3A1 LYS 1233 HE3 -0.06 -0.02 -0.15 -0.04 2.99 2.72 2zm3A1 PRO 1234 HA -0.11 0.01 0.36 -0.51 4.44 4.19 2zm3A1 PRO 1234 HB2 -0.23 0.05 -0.11 -0.04 2.28 1.95 2zm3A1 PRO 1234 HB3 -0.40 0.07 -0.01 -0.04 2.02 1.63 2zm3A1 PRO 1234 HG2 -0.37 0.01 0.00 -0.04 2.03 1.63 2zm3A1 PRO 1234 HG3 -0.83 0.06 0.04 -0.04 2.03 1.26 2zm3A1 PRO 1234 HD2 -0.06 0.01 0.13 -0.04 3.68 3.72 2zm3A1 PRO 1234 HD3 0.23 0.19 0.21 -0.04 3.65 4.24 2zm3A1 ASP 1235 H -0.11 0.10 0.14 -0.55 8.40 7.98 2zm3A1 ASP 1235 HA -0.09 0.02 0.48 -0.75 4.63 4.28 2zm3A1 ASP 1235 HB2 -0.06 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2.20 2zm3A1 GLU 1276 HG3 -0.05 0.29 0.08 -0.04 2.34 2.63 2zm3A1 VAL 1277 H -0.13 0.21 -0.22 -0.55 8.24 7.54 2zm3A1 VAL 1277 HA -0.16 0.26 1.05 -0.75 4.13 4.53 2zm3A1 VAL 1277 HB -0.80 -0.07 0.07 -0.04 2.12 1.27 2zm3A1 VAL 1277 HG13 -0.32 0.01 -0.18 -0.04 0.97 0.44 2zm3A1 VAL 1277 HG23 -0.19 0.02 -0.08 -0.04 0.95 0.65 2zm3A1 SER 1278 H -0.21 0.40 0.11 -0.55 8.46 8.21 2zm3A1 SER 1278 HA 0.04 0.03 0.40 -0.75 4.49 4.21 2zm3A1 SER 1278 HB2 -0.46 -0.13 0.15 -0.04 3.95 3.47 2zm3A1 SER 1278 HB3 -1.46 0.16 0.15 -0.04 3.93 2.74 2zm3A1 PHE 1279 H 0.27 0.09 0.15 -0.55 8.34 8.30 2zm3A1 PHE 1279 HA 0.05 0.16 0.63 -0.75 4.62 4.71 2zm3A1 PHE 1279 HB2 0.13 0.02 0.09 -0.04 3.15 3.35 2zm3A1 PHE 1279 HB3 0.15 -0.03 0.10 -0.04 3.06 3.23 2zm3A1 PHE 1279 HD2 0.19 -0.02 -0.10 -0.04 7.28 7.31 2zm3A1 PHE 1279 HE2 0.08 0.01 -0.19 -0.04 7.38 7.23 2zm3A1 PHE 1279 HZ 0.03 0.07 -0.15 -0.04 7.32 7.23 2zm3A1 TYR 1280 H 0.18 -0.01 -0.05 -0.55 8.29 7.86 2zm3A1 TYR 1280 HA -0.24 0.07 0.27 -0.75 4.56 3.91 2zm3A1 TYR 1280 HB2 0.06 -0.07 0.09 -0.04 3.06 3.11 2zm3A1 TYR 1280 HB3 -0.23 0.00 0.01 -0.04 2.98 2.72 2zm3A1 TYR 1280 HD2 -0.75 -0.02 -0.11 -0.04 7.15 6.23 2zm3A1 TYR 1280 HE2 -0.18 0.06 0.01 -0.04 6.85 6.70 2zm3A1 TYR 1281 H 0.03 0.03 -0.41 -0.55 8.29 7.39 2zm3A1 TYR 1281 HA -0.10 0.22 0.72 -0.75 4.56 4.64 2zm3A1 TYR 1281 HB2 -0.05 0.07 0.10 -0.04 3.06 3.14 2zm3A1 TYR 1281 HB3 -0.02 0.04 0.22 -0.04 2.98 3.18 2zm3A1 TYR 1281 HD2 0.03 0.02 -0.07 -0.04 7.15 7.09 2zm3A1 TYR 1281 HE2 0.28 -0.01 -0.08 -0.04 6.85 7.01 2zm3A1 SER 1282 H -0.23 0.45 -0.52 -0.55 8.46 7.62 2zm3A1 SER 1282 HA -0.03 0.19 0.82 -0.75 4.49 4.72 2zm3A1 SER 1282 HB2 0.00 -0.11 0.15 -0.04 3.95 3.95 2zm3A1 SER 1282 HB3 -0.02 0.21 0.08 -0.04 3.93 4.16 2zm3A1 GLU 1283 H -0.02 0.14 0.15 -0.55 8.60 8.32 2zm3A1 GLU 1283 HA -0.04 0.16 0.46 -0.75 4.29 4.12 2zm3A1 GLU 1283 HB2 0.01 -0.03 0.09 -0.04 2.09 2.11 2zm3A1 GLU 1283 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 2zm3A1 GLU 1283 HG2 -0.01 -0.00 0.08 -0.04 2.34 2.37 2zm3A1 GLU 1283 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 2zm3A1 GLU 1284 H 0.01 0.02 -0.14 -0.55 8.60 7.95 2zm3A1 GLU 1284 HA 0.07 0.06 0.37 -0.75 4.29 4.03 2zm3A1 GLU 1284 HB2 0.22 -0.01 -0.01 -0.04 2.09 2.24 2zm3A1 GLU 1284 HB3 0.31 0.04 0.00 -0.04 1.99 2.31 2zm3A1 GLU 1284 HG2 0.15 0.04 0.04 -0.04 2.34 2.53 2zm3A1 GLU 1284 HG3 0.11 -0.11 0.09 -0.04 2.34 2.38 2zm3A1 ASN 1285 H -0.32 0.15 -0.57 -0.55 8.53 7.25 2zm3A1 ASN 1285 HA -0.20 0.07 0.25 -0.75 4.76 4.12 2zm3A1 ASN 1285 HB2 -1.46 0.00 -0.03 -0.04 2.88 1.34 2zm3A1 ASN 1285 HB3 -0.53 0.24 0.07 -0.04 2.79 2.53 2zm3A1 ASN 1285 HD21 -0.61 -0.17 0.06 -0.04 7.03 6.27 2zm3A1 ASN 1285 HD22 -0.73 0.70 0.25 -0.04 7.74 7.92