============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 4 1.000 -57.531 32.069 -9.794 -99.200 -91.000 TRP 9 1.040 -40.364 37.110 -0.705 -99.200 -91.000 TRP6 9 1.020 -38.197 38.022 -1.015 -99.200 -91.000 PHE 27 1.000 -32.164 23.452 11.281 -99.200 -91.000 TYR 31 0.840 -26.588 21.237 -1.068 -99.200 -91.000 PHE 64 1.000 -34.511 26.765 6.616 -99.200 -91.000 PHE 74 1.000 -34.093 42.390 8.334 -99.200 -91.000 HIS 77 0.900 -23.437 46.795 -0.780 -99.200 -91.000 HIS 78 0.900 -22.418 47.675 4.130 -99.200 -91.000 HIS 101 0.900 -13.589 35.504 -1.316 -99.200 -91.000 TYR 107 0.840 -11.524 36.387 3.858 -99.200 -91.000 TYR 142 0.840 -32.023 47.627 6.840 -99.200 -91.000 PHE 148 1.000 -37.217 42.491 12.813 -99.200 -91.000 HIS 150 0.900 -27.785 38.324 14.212 -99.200 -91.000 HIS 162 0.900 -17.893 39.821 -6.151 -99.200 -91.000 PHE 164 1.000 -11.528 39.674 -1.025 -99.200 -91.000 PHE 171 1.000 -30.194 38.401 9.129 -99.200 -91.000 TRP 192 1.040 -19.365 35.169 19.620 -99.200 -91.000 TRP6 192 1.020 -18.762 32.883 19.837 -99.200 -91.000 PHE 203 1.000 -30.772 37.361 24.307 -99.200 -91.000 TRP 210 1.040 -20.473 41.256 25.494 -99.200 -91.000 TRP6 210 1.020 -19.695 42.100 27.563 -99.200 -91.000 PHE 212 1.000 -18.845 46.178 15.944 -99.200 -91.000 TRP 217 1.040 -10.630 38.727 21.645 -99.200 -91.000 TRP6 217 1.020 -10.586 36.444 21.027 -99.200 -91.000 TYR 227 0.840 -14.807 34.987 27.093 -99.200 -91.000 PHE 238 1.000 -13.500 36.395 33.016 -99.200 -91.000 TYR 244 0.840 -12.808 43.665 30.552 -99.200 -91.000 TRP 263 1.040 -16.399 43.270 24.862 -99.200 -91.000 TRP6 263 1.020 -14.153 42.692 24.417 -99.200 -91.000 PHE 265 1.000 -21.732 44.076 34.886 -99.200 -91.000 PHE 273 1.000 -24.472 47.261 16.228 -99.200 -91.000 HIS 285 0.900 -14.039 51.203 -2.321 -99.200 -91.000 PHE 288 1.000 -19.723 52.466 4.964 -99.200 -91.000 PHE 293 1.000 -30.111 52.505 8.266 -99.200 -91.000 PHE 294 1.000 -23.113 57.285 9.342 -99.200 -91.000 HIS 295 0.900 -22.156 57.648 4.648 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gagA1 SER 981 HA 0.04 -0.06 0.21 -0.75 4.49 3.93 1gagA1 SER 981 HB2 0.07 0.04 0.05 -0.04 3.95 4.07 1gagA1 SER 981 HB3 0.11 0.01 0.01 -0.04 3.93 4.02 1gagA1 SER 982 H -0.02 0.11 0.09 -0.55 8.46 8.09 1gagA1 SER 982 HA 0.01 0.15 0.38 -0.75 4.49 4.27 1gagA1 SER 982 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 1gagA1 SER 982 HB3 -0.04 -0.04 0.06 -0.04 3.93 3.87 1gagA1 VAL 983 H -0.21 0.05 -0.22 -0.55 8.24 7.31 1gagA1 VAL 983 HA -0.16 0.04 0.26 -0.75 4.13 3.52 1gagA1 VAL 983 HB -0.85 0.04 -0.07 -0.04 2.12 1.20 1gagA1 VAL 983 HG13 -0.25 0.01 -0.02 -0.04 0.97 0.67 1gagA1 VAL 983 HG23 -0.20 -0.02 0.02 -0.04 0.95 0.71 1gagA1 PHE 984 H -0.24 0.30 -0.52 -0.55 8.34 7.32 1gagA1 PHE 984 HA 0.00 0.11 0.61 -0.75 4.62 4.58 1gagA1 PHE 984 HB2 0.00 0.12 0.03 -0.04 3.15 3.26 1gagA1 PHE 984 HB3 0.00 -0.03 0.15 -0.04 3.06 3.14 1gagA1 PHE 984 HD2 0.00 0.15 -0.01 -0.04 7.28 7.38 1gagA1 PHE 984 HE2 -0.00 -0.00 -0.03 -0.04 7.38 7.31 1gagA1 PHE 984 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.22 1gagA1 VAL 985 H 0.02 0.50 -0.43 -0.55 8.24 7.77 1gagA1 VAL 985 HA 0.06 0.16 0.80 -0.75 4.13 4.39 1gagA1 VAL 985 HB 0.04 -0.02 0.19 -0.04 2.12 2.28 1gagA1 VAL 985 HG13 0.04 -0.01 0.04 -0.04 0.97 0.99 1gagA1 VAL 985 HG23 0.08 -0.00 -0.22 -0.04 0.95 0.77 1gagA1 PRO 986 HA 0.01 0.04 0.52 -0.51 4.44 4.50 1gagA1 PRO 986 HB2 0.00 0.01 -0.14 -0.04 2.28 2.11 1gagA1 PRO 986 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1gagA1 PRO 986 HG2 0.01 0.00 0.01 -0.04 2.03 2.01 1gagA1 PRO 986 HG3 -0.02 0.26 0.05 -0.04 2.03 2.27 1gagA1 PRO 986 HD2 0.03 0.08 -0.01 -0.04 3.68 3.73 1gagA1 PRO 986 HD3 0.05 0.07 -0.70 -0.04 3.65 3.02 1gagA1 ASP 987 H 0.03 0.14 0.17 -0.55 8.40 8.19 1gagA1 ASP 987 HA 0.06 0.18 0.77 -0.75 4.63 4.89 1gagA1 ASP 987 HB2 0.06 0.07 0.09 -0.04 2.71 2.88 1gagA1 ASP 987 HB3 0.08 -0.08 0.18 -0.04 2.70 2.83 1gagA1 GLU 988 H 0.05 0.21 0.12 -0.55 8.60 8.44 1gagA1 GLU 988 HA -0.07 0.11 0.36 -0.75 4.29 3.93 1gagA1 TRP 989 H 0.27 -0.03 -0.30 -0.55 7.97 7.36 1gagA1 TRP 989 HA -0.01 0.29 0.69 -0.75 4.62 4.83 1gagA1 TRP 989 HB2 -0.02 -0.06 -0.04 -0.04 3.23 3.08 1gagA1 TRP 989 HB3 -0.02 -0.08 -0.02 -0.04 3.23 3.07 1gagA1 TRP 989 HD1 -0.03 -0.10 -0.02 -0.04 7.22 7.03 1gagA1 TRP 989 HE1 -0.04 0.04 -0.02 -0.04 10.20 10.13 1gagA1 TRP 989 HE3 -0.02 -0.08 -0.41 -0.04 7.59 7.03 1gagA1 TRP 989 HZ2 -0.05 0.25 0.10 -0.04 7.44 7.70 1gagA1 TRP 989 HZ3 -0.02 0.19 -0.38 -0.04 7.13 6.87 1gagA1 TRP 989 HH2 -0.03 0.07 0.02 -0.04 7.19 7.22 1gagA1 GLU 990 H 0.11 0.23 -0.24 -0.55 8.60 8.16 1gagA1 GLU 990 HA 0.09 0.24 0.57 -0.75 4.29 4.44 1gagA1 GLU 990 HB2 0.06 -0.09 0.19 -0.04 2.09 2.20 1gagA1 GLU 990 HB3 0.03 0.08 0.12 -0.04 1.99 2.19 1gagA1 GLU 990 HG2 0.02 -0.04 0.03 -0.04 2.34 2.30 1gagA1 GLU 990 HG3 0.03 0.01 -0.13 -0.04 2.34 2.20 1gagA1 VAL 991 H 0.06 0.44 0.33 -0.55 8.24 8.52 1gagA1 VAL 991 HA 0.02 0.19 0.85 -0.75 4.13 4.44 1gagA1 VAL 991 HB 0.06 -0.12 -0.13 -0.04 2.12 1.89 1gagA1 VAL 991 HG13 0.03 0.02 -0.19 -0.04 0.97 0.80 1gagA1 VAL 991 HG23 0.06 0.08 -0.11 -0.04 0.95 0.94 1gagA1 SER 992 H 0.01 0.22 0.13 -0.55 8.46 8.27 1gagA1 SER 992 HA 0.01 0.05 0.55 -0.75 4.49 4.35 1gagA1 SER 992 HB2 0.00 0.09 0.14 -0.04 3.95 4.14 1gagA1 SER 992 HB3 0.00 0.03 0.15 -0.04 3.93 4.07 1gagA1 ARG 993 H 0.01 0.19 0.23 -0.55 8.46 8.34 1gagA1 ARG 993 HA 0.02 0.09 0.34 -0.75 4.34 4.03 1gagA1 ARG 993 HB2 0.01 0.06 0.12 -0.04 1.90 2.06 1gagA1 ARG 993 HB3 0.01 -0.02 0.06 -0.04 1.80 1.80 1gagA1 ARG 993 HG2 0.00 0.02 -0.02 -0.04 1.67 1.63 1gagA1 ARG 993 HG3 0.01 0.01 -0.00 -0.04 1.67 1.64 1gagA1 ARG 993 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 1gagA1 ARG 993 HD3 0.00 0.01 -0.06 -0.04 3.22 3.14 1gagA1 GLU 994 H 0.00 -0.02 -0.40 -0.55 8.60 7.63 1gagA1 GLU 994 HA -0.00 0.11 0.37 -0.75 4.29 4.01 1gagA1 GLU 994 HB2 -0.00 0.03 0.04 -0.04 2.09 2.12 1gagA1 GLU 994 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.97 1gagA1 GLU 994 HG2 0.00 -0.15 -0.03 -0.04 2.34 2.11 1gagA1 GLU 994 HG3 0.00 0.14 -0.28 -0.04 2.34 2.16 1gagA1 LYS 995 H 0.01 0.41 -0.30 -0.55 8.42 7.99 1gagA1 LYS 995 HA 0.00 0.07 0.59 -0.75 4.32 4.23 1gagA1 LYS 995 HB2 0.01 0.07 0.01 -0.04 1.87 1.92 1gagA1 LYS 995 HB3 0.01 0.04 0.15 -0.04 1.79 1.95 1gagA1 LYS 995 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 1gagA1 LYS 995 HG3 0.00 -0.17 0.04 -0.04 1.46 1.29 1gagA1 LYS 995 HD2 0.01 -0.11 0.06 -0.04 1.69 1.60 1gagA1 LYS 995 HD3 0.00 0.50 0.11 -0.04 1.68 2.25 1gagA1 LYS 995 HE2 -0.00 -0.04 0.05 -0.04 2.99 2.95 1gagA1 LYS 995 HE3 -0.00 -0.18 0.08 -0.04 2.99 2.84 1gagA1 ILE 996 H 0.01 0.36 -0.38 -0.55 8.25 7.68 1gagA1 ILE 996 HA 0.01 0.18 0.89 -0.75 4.18 4.50 1gagA1 ILE 996 HB 0.01 0.09 0.02 -0.04 1.89 1.97 1gagA1 ILE 996 HG12 0.02 0.02 -0.22 -0.04 1.49 1.28 1gagA1 ILE 996 HG13 0.03 -0.05 -0.19 -0.04 1.21 0.96 1gagA1 ILE 996 HG23 0.02 -0.03 -0.28 -0.04 0.93 0.60 1gagA1 ILE 996 HD13 0.03 0.02 -0.27 -0.04 0.88 0.61 1gagA1 THR 997 H 0.00 0.42 0.21 -0.55 8.28 8.37 1gagA1 THR 997 HA -0.02 0.14 0.83 -0.75 4.39 4.58 1gagA1 THR 997 HB -0.01 -0.06 0.14 -0.04 4.32 4.35 1gagA1 THR 997 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.02 1gagA1 LEU 998 H -0.05 0.18 0.11 -0.55 8.37 8.06 1gagA1 LEU 998 HA -0.02 0.17 0.84 -0.75 4.35 4.58 1gagA1 LEU 998 HB2 -0.15 0.00 0.07 -0.04 1.64 1.52 1gagA1 LEU 998 HB3 -0.21 0.00 -0.09 -0.04 1.64 1.30 1gagA1 LEU 998 HG -0.19 -0.04 -0.11 -0.04 1.64 1.27 1gagA1 LEU 998 HD13 0.00 0.02 -0.37 -0.04 0.93 0.54 1gagA1 LEU 998 HD23 -0.27 0.01 -0.11 -0.04 0.89 0.48 1gagA1 LEU 999 H 0.01 0.68 0.46 -0.55 8.37 8.97 1gagA1 LEU 999 HA -0.01 0.19 0.99 -0.75 4.35 4.75 1gagA1 LEU 999 HB2 0.01 0.00 0.04 -0.04 1.64 1.66 1gagA1 LEU 999 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 1gagA1 LEU 999 HG -0.00 -0.03 -0.16 -0.04 1.64 1.41 1gagA1 LEU 999 HD13 -0.00 -0.01 -0.14 -0.04 0.93 0.74 1gagA1 LEU 999 HD23 -0.01 0.04 -0.14 -0.04 0.89 0.74 1gagA1 ARG 1000 H 0.06 0.32 0.37 -0.55 8.46 8.65 1gagA1 ARG 1000 HA 0.06 0.12 0.59 -0.75 4.34 4.36 1gagA1 ARG 1000 HB2 0.04 0.03 0.12 -0.04 1.90 2.05 1gagA1 ARG 1000 HB3 0.03 0.15 -0.08 -0.04 1.80 1.86 1gagA1 ARG 1000 HG2 0.03 -0.12 -0.12 -0.04 1.67 1.41 1gagA1 ARG 1000 HG3 0.04 0.01 -0.20 -0.04 1.67 1.47 1gagA1 ARG 1000 HD2 0.01 0.01 -0.09 -0.04 3.22 3.11 1gagA1 ARG 1000 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 1gagA1 GLU 1001 H 0.10 0.18 0.19 -0.55 8.60 8.52 1gagA1 GLU 1001 HA 0.14 0.11 0.79 -0.75 4.29 4.57 1gagA1 GLU 1001 HB2 0.14 0.00 0.13 -0.04 2.09 2.32 1gagA1 GLU 1001 HB3 0.06 0.03 0.18 -0.04 1.99 2.21 1gagA1 GLU 1001 HG2 -0.02 -0.03 -0.17 -0.04 2.34 2.07 1gagA1 GLU 1001 HG3 -0.11 0.09 0.13 -0.04 2.34 2.41 1gagA1 LEU 1002 H -0.04 0.68 0.49 -0.55 8.37 8.94 1gagA1 LEU 1002 HA 0.00 0.19 0.77 -0.75 4.35 4.55 1gagA1 LEU 1002 HB2 -0.03 0.01 -0.15 -0.04 1.64 1.43 1gagA1 LEU 1002 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.52 1gagA1 LEU 1002 HG 0.02 -0.05 -0.16 -0.04 1.64 1.41 1gagA1 LEU 1002 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.72 1gagA1 LEU 1002 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.85 1gagA1 GLY 1003 H -0.09 0.22 0.23 -0.55 8.43 8.25 1gagA1 GLY 1003 HA2 -0.04 0.08 0.28 -0.51 4.01 3.82 1gagA1 GLY 1003 HA3 -0.05 0.14 0.59 -0.51 4.01 4.18 1gagA1 GLN 1004 H -0.06 0.27 0.16 -0.55 8.47 8.30 1gagA1 GLN 1004 HA -0.13 0.09 1.12 -0.75 4.36 4.69 1gagA1 GLN 1004 HB2 -0.06 -0.02 -0.03 -0.04 2.15 2.01 1gagA1 GLN 1004 HB3 -0.04 -0.02 0.12 -0.04 2.02 2.04 1gagA1 GLN 1004 HG2 -0.05 0.06 -0.19 -0.04 2.40 2.18 1gagA1 GLN 1004 HG3 -0.08 0.18 0.16 -0.04 2.39 2.61 1gagA1 GLN 1004 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.85 1gagA1 GLN 1004 HE22 -0.04 0.06 -0.00 -0.04 7.69 7.67 1gagA1 GLY 1005 H -0.15 0.19 -0.00 -0.55 8.43 7.92 1gagA1 GLY 1005 HA2 -0.11 0.19 0.65 -0.51 4.01 4.24 1gagA1 GLY 1005 HA3 -0.20 -0.02 0.24 -0.51 4.01 3.52 1gagA1 SER 1006 H -0.11 0.15 0.12 -0.55 8.46 8.07 1gagA1 SER 1006 HA -0.01 0.13 0.33 -0.75 4.49 4.18 1gagA1 SER 1006 HB2 0.10 0.03 0.05 -0.04 3.95 4.09 1gagA1 SER 1006 HB3 0.02 0.04 0.12 -0.04 3.93 4.06 1gagA1 PHE 1007 H -0.40 -0.07 -0.40 -0.55 8.34 6.92 1gagA1 PHE 1007 HA -0.05 0.23 0.66 -0.75 4.62 4.71 1gagA1 PHE 1007 HB2 -0.06 -0.03 0.18 -0.04 3.15 3.20 1gagA1 PHE 1007 HB3 -0.04 0.07 -0.21 -0.04 3.06 2.85 1gagA1 PHE 1007 HD2 -0.09 -0.03 -0.06 -0.04 7.28 7.06 1gagA1 PHE 1007 HE2 -0.17 0.04 -0.08 -0.04 7.38 7.12 1gagA1 PHE 1007 HZ 0.14 0.09 -0.05 -0.04 7.32 7.46 1gagA1 GLY 1008 H -0.23 0.24 -0.03 -0.55 8.43 7.85 1gagA1 GLY 1008 HA2 -0.11 -0.01 0.62 -0.51 4.01 4.00 1gagA1 GLY 1008 HA3 -0.30 0.24 0.38 -0.51 4.01 3.82 1gagA1 MET 1009 H -0.18 0.31 0.21 -0.55 8.47 8.26 1gagA1 MET 1009 HA -0.24 0.13 0.93 -0.75 4.52 4.59 1gagA1 MET 1009 HB2 -0.22 -0.06 0.00 -0.04 2.15 1.83 1gagA1 MET 1009 HB3 -0.81 0.08 -0.03 -0.04 2.03 1.23 1gagA1 MET 1009 HG2 -0.09 -0.01 -0.34 -0.04 2.63 2.15 1gagA1 MET 1009 HG3 -0.04 0.00 -0.07 -0.04 2.56 2.41 1gagA1 MET 1009 HE3 -0.22 0.03 0.04 -0.04 2.10 1.92 1gagA1 VAL 1010 H -0.31 0.61 0.32 -0.55 8.24 8.31 1gagA1 VAL 1010 HA -0.17 0.35 1.06 -0.75 4.13 4.62 1gagA1 VAL 1010 HB -0.12 -0.04 0.01 -0.04 2.12 1.92 1gagA1 VAL 1010 HG13 -0.05 0.01 -0.20 -0.04 0.97 0.70 1gagA1 VAL 1010 HG23 -0.10 -0.02 -0.21 -0.04 0.95 0.58 1gagA1 TYR 1011 H -0.00 0.78 0.41 -0.55 8.29 8.93 1gagA1 TYR 1011 HA -0.01 0.11 1.24 -0.75 4.56 5.15 1gagA1 TYR 1011 HB2 0.00 0.00 0.03 -0.04 3.06 3.05 1gagA1 TYR 1011 HB3 -0.00 0.06 0.06 -0.04 2.98 3.06 1gagA1 TYR 1011 HD2 -0.00 0.04 -0.18 -0.04 7.15 6.97 1gagA1 TYR 1011 HE2 -0.01 -0.01 -0.10 -0.04 6.85 6.69 1gagA1 GLU 1012 H 0.13 0.73 0.45 -0.55 8.60 9.36 1gagA1 GLU 1012 HA 0.04 0.27 1.00 -0.75 4.29 4.85 1gagA1 GLU 1012 HB2 0.02 -0.00 0.05 -0.04 2.09 2.12 1gagA1 GLU 1012 HB3 0.04 -0.08 0.15 -0.04 1.99 2.06 1gagA1 GLU 1012 HG2 0.01 0.06 -0.00 -0.04 2.34 2.37 1gagA1 GLU 1012 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 1gagA1 GLY 1013 H 0.03 0.69 0.46 -0.55 8.43 9.06 1gagA1 GLY 1013 HA2 0.01 -0.03 0.54 -0.51 4.01 4.02 1gagA1 GLY 1013 HA3 0.02 0.28 0.54 -0.51 4.01 4.34 1gagA1 ASN 1014 H 0.00 0.40 0.29 -0.55 8.53 8.67 1gagA1 ASN 1014 HA 0.01 0.26 0.96 -0.75 4.76 5.24 1gagA1 ALA 1015 H 0.01 0.40 0.26 -0.55 8.40 8.51 1gagA1 ALA 1015 HA 0.01 0.55 1.08 -0.75 4.34 5.22 1gagA1 ALA 1015 HB3 0.02 -0.02 -0.13 -0.04 1.41 1.24 1gagA1 ARG 1016 H 0.00 0.56 0.26 -0.55 8.46 8.73 1gagA1 ARG 1016 HA -0.00 0.12 0.85 -0.75 4.34 4.55 1gagA1 ASP 1017 H -0.00 0.91 0.38 -0.55 8.40 9.14 1gagA1 ASP 1017 HA -0.00 0.11 0.45 -0.75 4.63 4.43 1gagA1 ASP 1017 HB2 -0.01 -0.01 -0.18 -0.04 2.71 2.48 1gagA1 ASP 1017 HB3 -0.01 -0.02 0.12 -0.04 2.70 2.74 1gagA1 ILE 1018 H -0.00 0.00 -0.01 -0.55 8.25 7.70 1gagA1 ILE 1018 HA -0.01 0.23 0.83 -0.75 4.18 4.48 1gagA1 ILE 1018 HB 0.02 0.06 -0.02 -0.04 1.89 1.92 1gagA1 ILE 1018 HG12 0.01 -0.03 -0.19 -0.04 1.49 1.24 1gagA1 ILE 1018 HG13 0.02 0.03 -0.38 -0.04 1.21 0.83 1gagA1 ILE 1018 HG23 0.02 0.00 -0.39 -0.04 0.93 0.52 1gagA1 ILE 1018 HD13 0.03 -0.01 -0.19 -0.04 0.88 0.67 1gagA1 ILE 1019 H -0.00 0.04 0.08 -0.55 8.25 7.82 1gagA1 ILE 1019 HA -0.02 0.23 0.85 -0.75 4.18 4.48 1gagA1 ILE 1019 HB 0.00 -0.08 0.01 -0.04 1.89 1.78 1gagA1 ILE 1019 HG12 0.01 0.22 -0.18 -0.04 1.49 1.50 1gagA1 ILE 1019 HG13 0.01 -0.13 -0.39 -0.04 1.21 0.66 1gagA1 ILE 1019 HG23 -0.00 0.04 -0.10 -0.04 0.93 0.83 1gagA1 ILE 1019 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.77 1gagA1 LYS 1020 H -0.03 0.21 0.07 -0.55 8.42 8.12 1gagA1 LYS 1020 HA -0.02 0.02 0.41 -0.75 4.32 3.98 1gagA1 LYS 1020 HB2 -0.02 0.02 0.15 -0.04 1.87 1.98 1gagA1 LYS 1020 HB3 -0.02 0.01 0.01 -0.04 1.79 1.75 1gagA1 LYS 1020 HG2 -0.03 0.01 -0.00 -0.04 1.46 1.40 1gagA1 LYS 1020 HG3 -0.04 0.03 0.04 -0.04 1.46 1.45 1gagA1 LYS 1020 HD2 -0.04 0.01 0.03 -0.04 1.69 1.65 1gagA1 LYS 1020 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.60 1gagA1 LYS 1020 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1gagA1 LYS 1020 HE3 -0.05 0.05 0.00 -0.04 2.99 2.95 1gagA1 GLY 1021 H -0.01 0.14 0.16 -0.55 8.43 8.17 1gagA1 GLY 1021 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.82 1gagA1 GLY 1021 HA3 -0.01 0.21 0.81 -0.51 4.01 4.52 1gagA1 GLU 1022 H -0.01 0.56 -0.18 -0.55 8.60 8.42 1gagA1 GLU 1022 HA -0.00 0.12 0.91 -0.75 4.29 4.56 1gagA1 GLU 1022 HB2 -0.00 0.01 0.03 -0.04 2.09 2.09 1gagA1 GLU 1022 HB3 -0.00 0.11 -0.08 -0.04 1.99 1.98 1gagA1 GLU 1022 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.28 1gagA1 GLU 1022 HG3 0.00 0.01 -0.26 -0.04 2.34 2.05 1gagA1 ALA 1023 H -0.01 0.17 0.15 -0.55 8.40 8.17 1gagA1 ALA 1023 HA -0.01 0.07 0.52 -0.75 4.34 4.18 1gagA1 ALA 1023 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 1gagA1 GLU 1024 H -0.01 0.14 0.07 -0.55 8.60 8.26 1gagA1 GLU 1024 HA -0.00 0.34 0.96 -0.75 4.29 4.83 1gagA1 THR 1025 H 0.00 0.49 0.24 -0.55 8.28 8.47 1gagA1 THR 1025 HA -0.00 0.13 0.97 -0.75 4.39 4.74 1gagA1 THR 1025 HB 0.01 0.00 0.01 -0.04 4.32 4.31 1gagA1 THR 1025 HG23 0.01 0.07 -0.07 -0.04 1.22 1.20 1gagA1 ARG 1026 H -0.00 0.11 0.16 -0.55 8.46 8.17 1gagA1 ARG 1026 HA -0.00 0.14 0.61 -0.75 4.34 4.33 1gagA1 ARG 1026 HB2 -0.01 -0.04 0.15 -0.04 1.90 1.97 1gagA1 ARG 1026 HB3 -0.01 0.03 0.10 -0.04 1.80 1.88 1gagA1 ARG 1026 HG2 -0.02 0.03 0.03 -0.04 1.67 1.66 1gagA1 ARG 1026 HG3 -0.02 -0.03 0.10 -0.04 1.67 1.68 1gagA1 ARG 1026 HD2 -0.06 0.02 0.02 -0.04 3.22 3.16 1gagA1 ARG 1026 HD3 -0.05 -0.03 0.04 -0.04 3.22 3.14 1gagA1 VAL 1027 H 0.01 0.77 0.52 -0.55 8.24 8.99 1gagA1 VAL 1027 HA 0.02 -0.03 0.83 -0.75 4.13 4.20 1gagA1 VAL 1027 HB 0.03 0.18 0.06 -0.04 2.12 2.35 1gagA1 VAL 1027 HG13 0.03 0.04 -0.42 -0.04 0.97 0.58 1gagA1 VAL 1027 HG23 0.03 -0.01 -0.40 -0.04 0.95 0.52 1gagA1 ALA 1028 H 0.02 0.61 0.10 -0.55 8.40 8.58 1gagA1 ALA 1028 HA 0.03 0.27 0.95 -0.75 4.34 4.84 1gagA1 ALA 1028 HB3 0.00 -0.04 -0.07 -0.04 1.41 1.27 1gagA1 VAL 1029 H 0.07 0.71 0.35 -0.55 8.24 8.82 1gagA1 VAL 1029 HA 0.06 0.35 1.15 -0.75 4.13 4.93 1gagA1 VAL 1029 HB 0.16 -0.09 0.00 -0.04 2.12 2.16 1gagA1 VAL 1029 HG13 0.10 0.01 -0.28 -0.04 0.97 0.76 1gagA1 VAL 1029 HG23 0.06 0.01 -0.37 -0.04 0.95 0.61 1gagA1 LYS 1030 H 0.08 0.65 0.36 -0.55 8.42 8.95 1gagA1 LYS 1030 HA -0.00 0.24 1.13 -0.75 4.32 4.93 1gagA1 LYS 1030 HB2 0.18 0.01 0.16 -0.04 1.87 2.18 1gagA1 LYS 1030 HB3 0.22 0.04 0.03 -0.04 1.79 2.03 1gagA1 LYS 1030 HG2 -0.01 -0.03 -0.09 -0.04 1.46 1.29 1gagA1 LYS 1030 HG3 0.02 0.00 -0.14 -0.04 1.46 1.30 1gagA1 LYS 1030 HD2 0.01 0.03 -0.07 -0.04 1.69 1.63 1gagA1 LYS 1030 HD3 0.07 -0.02 -0.06 -0.04 1.68 1.63 1gagA1 LYS 1030 HE2 -0.04 -0.02 -0.10 -0.04 2.99 2.79 1gagA1 LYS 1030 HE3 -0.02 0.03 -0.10 -0.04 2.99 2.86 1gagA1 THR 1031 H -0.05 0.46 0.41 -0.55 8.28 8.55 1gagA1 THR 1031 HA 0.04 0.40 0.98 -0.75 4.39 5.06 1gagA1 THR 1031 HB 0.04 -0.02 0.11 -0.04 4.32 4.41 1gagA1 THR 1031 HG23 0.21 0.04 -0.12 -0.04 1.22 1.31 1gagA1 VAL 1032 H -0.08 0.29 0.14 -0.55 8.24 8.04 1gagA1 VAL 1032 HA -0.20 0.12 0.94 -0.75 4.13 4.24 1gagA1 VAL 1032 HB -0.22 -0.01 0.07 -0.04 2.12 1.92 1gagA1 VAL 1032 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.73 1gagA1 VAL 1032 HG23 -1.04 0.00 -0.18 -0.04 0.95 -0.31 1gagA1 ASN 1033 H 0.02 0.43 0.27 -0.55 8.53 8.71 1gagA1 ASN 1033 HA 0.00 0.01 0.40 -0.75 4.76 4.42 1gagA1 ASN 1033 HB2 0.06 0.07 0.08 -0.04 2.88 3.04 1gagA1 ASN 1033 HB3 0.02 -0.10 0.01 -0.04 2.79 2.68 1gagA1 ASN 1033 HD21 -0.02 0.05 -0.20 -0.04 7.03 6.82 1gagA1 ASN 1033 HD22 0.01 -0.03 -0.06 -0.04 7.74 7.62 1gagA1 GLU 1034 H 0.00 0.14 0.21 -0.55 8.60 8.40 1gagA1 GLU 1034 HA -0.01 0.11 0.43 -0.75 4.29 4.07 1gagA1 SER 1035 H -0.00 -0.02 -0.36 -0.55 8.46 7.53 1gagA1 SER 1035 HA -0.02 0.16 0.47 -0.75 4.49 4.35 1gagA1 SER 1035 HB2 -0.01 0.00 0.11 -0.04 3.95 4.01 1gagA1 SER 1035 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.92 1gagA1 ALA 1036 H -0.03 0.75 -0.50 -0.55 8.40 8.08 1gagA1 ALA 1036 HA -0.11 -0.09 0.42 -0.75 4.34 3.81 1gagA1 ALA 1036 HB3 -0.14 -0.01 0.04 -0.04 1.41 1.25 1gagA1 SER 1037 H -0.22 0.02 0.21 -0.55 8.46 7.92 1gagA1 SER 1037 HA -0.09 0.24 0.57 -0.75 4.49 4.45 1gagA1 SER 1037 HB2 -0.08 -0.04 0.18 -0.04 3.95 3.97 1gagA1 SER 1037 HB3 -0.09 0.15 0.17 -0.04 3.93 4.11 1gagA1 LEU 1038 H -0.07 0.20 0.18 -0.55 8.37 8.13 1gagA1 LEU 1038 HA -0.06 0.14 0.38 -0.75 4.35 4.06 1gagA1 LEU 1038 HB2 -0.04 0.08 0.15 -0.04 1.64 1.78 1gagA1 LEU 1038 HB3 -0.04 -0.06 0.17 -0.04 1.64 1.66 1gagA1 LEU 1038 HG -0.03 -0.01 -0.30 -0.04 1.64 1.26 1gagA1 LEU 1038 HD13 -0.02 0.01 0.03 -0.04 0.93 0.90 1gagA1 LEU 1038 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.84 1gagA1 ARG 1039 H -0.08 0.09 -0.08 -0.55 8.46 7.84 1gagA1 ARG 1039 HA -0.05 0.13 0.37 -0.75 4.34 4.03 1gagA1 ARG 1039 HB2 -0.05 0.05 0.11 -0.04 1.90 1.96 1gagA1 ARG 1039 HB3 -0.08 -0.08 0.08 -0.04 1.80 1.68 1gagA1 ARG 1039 HG2 -0.04 -0.00 -0.23 -0.04 1.67 1.36 1gagA1 ARG 1039 HG3 -0.03 0.07 0.02 -0.04 1.67 1.69 1gagA1 ARG 1039 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1gagA1 ARG 1039 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.15 1gagA1 GLU 1040 H -0.24 0.03 -0.26 -0.55 8.60 7.58 1gagA1 GLU 1040 HA -0.33 0.05 0.38 -0.75 4.29 3.64 1gagA1 GLU 1040 HB2 -0.79 0.08 0.12 -0.04 2.09 1.45 1gagA1 GLU 1040 HB3 -2.85 0.01 0.02 -0.04 1.99 -0.87 1gagA1 GLU 1040 HG2 -0.30 0.04 0.01 -0.04 2.34 2.05 1gagA1 GLU 1040 HG3 -0.27 -0.09 0.06 -0.04 2.34 2.00 1gagA1 ARG 1041 H -0.23 0.67 -0.17 -0.55 8.46 8.17 1gagA1 ARG 1041 HA 0.04 -0.00 0.40 -0.75 4.34 4.03 1gagA1 ARG 1041 HB2 -0.05 0.09 0.07 -0.04 1.90 1.97 1gagA1 ARG 1041 HB3 0.01 -0.03 0.01 -0.04 1.80 1.75 1gagA1 ARG 1041 HG2 -0.07 -0.05 -0.05 -0.04 1.67 1.46 1gagA1 ARG 1041 HG3 -0.17 0.06 -0.15 -0.04 1.67 1.38 1gagA1 ARG 1041 HD2 -0.06 -0.05 -0.18 -0.04 3.22 2.89 1gagA1 ARG 1041 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.06 1gagA1 ILE 1042 H -0.05 0.55 -0.22 -0.55 8.25 7.98 1gagA1 ILE 1042 HA 0.02 0.03 0.50 -0.75 4.18 3.97 1gagA1 ILE 1042 HB -0.02 0.09 0.20 -0.04 1.89 2.12 1gagA1 ILE 1042 HG12 -0.01 -0.02 0.02 -0.04 1.49 1.44 1gagA1 ILE 1042 HG13 -0.02 0.17 0.02 -0.04 1.21 1.34 1gagA1 ILE 1042 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1gagA1 ILE 1042 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.73 1gagA1 GLU 1043 H 0.02 0.50 -0.08 -0.55 8.60 8.49 1gagA1 GLU 1043 HA 0.04 0.15 0.52 -0.75 4.29 4.24 1gagA1 GLU 1043 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 1gagA1 GLU 1043 HB3 0.19 0.02 0.09 -0.04 1.99 2.25 1gagA1 GLU 1043 HG2 0.08 -0.08 0.00 -0.04 2.34 2.30 1gagA1 GLU 1043 HG3 0.04 0.13 -0.01 -0.04 2.34 2.45 1gagA1 PHE 1044 H 0.28 0.56 -0.13 -0.55 8.34 8.49 1gagA1 PHE 1044 HA 0.10 -0.05 0.41 -0.75 4.62 4.33 1gagA1 PHE 1044 HB2 0.40 0.04 0.08 -0.04 3.15 3.62 1gagA1 PHE 1044 HB3 0.10 0.14 0.07 -0.04 3.06 3.34 1gagA1 PHE 1044 HD2 0.04 -0.00 -0.10 -0.04 7.28 7.18 1gagA1 PHE 1044 HE2 -0.03 -0.02 -0.13 -0.04 7.38 7.15 1gagA1 PHE 1044 HZ -0.01 0.08 -0.20 -0.04 7.32 7.15 1gagA1 LEU 1045 H 0.11 0.41 -0.38 -0.55 8.37 7.96 1gagA1 LEU 1045 HA -0.05 -0.00 0.40 -0.75 4.35 3.94 1gagA1 LEU 1045 HB2 0.04 0.06 0.15 -0.04 1.64 1.84 1gagA1 LEU 1045 HB3 0.01 0.20 0.17 -0.04 1.64 1.98 1gagA1 LEU 1045 HG -0.04 -0.01 -0.20 -0.04 1.64 1.34 1gagA1 LEU 1045 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 1gagA1 LEU 1045 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 1gagA1 ASN 1046 H -0.02 0.40 -0.18 -0.55 8.53 8.19 1gagA1 ASN 1046 HA -0.08 -0.01 0.41 -0.75 4.76 4.32 1gagA1 ASN 1046 HB2 -0.02 0.02 0.16 -0.04 2.88 3.00 1gagA1 ASN 1046 HB3 -0.03 0.16 0.17 -0.04 2.79 3.06 1gagA1 ASN 1046 HD21 -0.01 0.15 -0.09 -0.04 7.03 7.04 1gagA1 ASN 1046 HD22 -0.03 0.14 -0.11 -0.04 7.74 7.70 1gagA1 GLU 1047 H -0.09 0.44 -0.22 -0.55 8.60 8.19 1gagA1 GLU 1047 HA -0.05 0.14 0.09 -0.75 4.29 3.72 1gagA1 GLU 1047 HB2 -0.08 0.14 0.06 -0.04 2.09 2.18 1gagA1 GLU 1047 HB3 -0.31 0.08 0.06 -0.04 1.99 1.79 1gagA1 GLU 1047 HG2 -0.07 0.03 -0.17 -0.04 2.34 2.08 1gagA1 GLU 1047 HG3 -0.03 -0.26 -0.23 -0.04 2.34 1.79 1gagA1 ALA 1048 H -0.34 0.45 -0.19 -0.55 8.40 7.78 1gagA1 ALA 1048 HA -0.31 -0.02 0.32 -0.75 4.34 3.58 1gagA1 ALA 1048 HB3 -0.35 0.02 0.04 -0.04 1.41 1.09 1gagA1 SER 1049 H -0.22 0.49 -0.20 -0.55 8.46 7.99 1gagA1 SER 1049 HA -0.30 -0.00 0.39 -0.75 4.49 3.83 1gagA1 SER 1049 HB2 -0.14 0.02 0.09 -0.04 3.95 3.87 1gagA1 SER 1049 HB3 -0.15 0.05 0.12 -0.04 3.93 3.91 1gagA1 VAL 1050 H -0.28 0.70 -0.01 -0.55 8.24 8.10 1gagA1 VAL 1050 HA -0.53 0.02 0.34 -0.75 4.13 3.21 1gagA1 VAL 1050 HB -0.88 -0.06 -0.05 -0.04 2.12 1.09 1gagA1 VAL 1050 HG13 -0.20 0.06 -0.03 -0.04 0.97 0.76 1gagA1 VAL 1050 HG23 -0.32 0.06 -0.04 -0.04 0.95 0.61 1gagA1 MET 1051 H -0.44 0.38 -0.38 -0.55 8.47 7.49 1gagA1 MET 1051 HA -0.63 -0.02 0.36 -0.75 4.52 3.48 1gagA1 MET 1051 HB2 -0.34 0.22 0.13 -0.04 2.15 2.12 1gagA1 MET 1051 HB3 -0.27 -0.10 -0.01 -0.04 2.03 1.61 1gagA1 MET 1051 HG2 -0.23 -0.03 -0.03 -0.04 2.63 2.30 1gagA1 MET 1051 HG3 -0.09 0.19 0.02 -0.04 2.56 2.65 1gagA1 MET 1051 HE3 0.04 -0.01 -0.21 -0.04 2.10 1.88 1gagA1 LYS 1052 H -0.51 0.38 -0.20 -0.55 8.42 7.54 1gagA1 LYS 1052 HA -0.86 -0.03 0.32 -0.75 4.32 3.00 1gagA1 LYS 1052 HB2 -0.35 0.26 0.15 -0.04 1.87 1.89 1gagA1 LYS 1052 HB3 -0.19 -0.06 -0.02 -0.04 1.79 1.48 1gagA1 LYS 1052 HG2 -1.86 -0.05 0.00 -0.04 1.46 -0.49 1gagA1 LYS 1052 HG3 -0.71 0.13 -0.00 -0.04 1.46 0.84 1gagA1 LYS 1052 HD2 -0.26 0.02 -0.01 -0.04 1.69 1.41 1gagA1 LYS 1052 HD3 -0.20 -0.04 -0.02 -0.04 1.68 1.39 1gagA1 LYS 1052 HE2 -0.66 -0.03 -0.08 -0.04 2.99 2.18 1gagA1 LYS 1052 HE3 -0.32 -0.00 -0.10 -0.04 2.99 2.53 1gagA1 GLY 1053 H -0.47 0.32 -0.50 -0.55 8.43 7.23 1gagA1 GLY 1053 HA2 -0.00 0.07 0.59 -0.51 4.01 4.16 1gagA1 GLY 1053 HA3 -0.18 -0.04 0.28 -0.51 4.01 3.55 1gagA1 PHE 1054 H -0.26 0.57 -0.11 -0.55 8.34 7.99 1gagA1 PHE 1054 HA 0.15 0.14 0.85 -0.75 4.62 5.01 1gagA1 PHE 1054 HB2 -0.18 0.07 0.07 -0.04 3.15 3.07 1gagA1 PHE 1054 HB3 -0.04 -0.14 -0.03 -0.04 3.06 2.80 1gagA1 PHE 1054 HD2 -0.35 0.03 -0.14 -0.04 7.28 6.77 1gagA1 PHE 1054 HE2 -0.59 -0.02 -0.16 -0.04 7.38 6.56 1gagA1 PHE 1054 HZ -1.02 -0.04 -0.15 -0.04 7.32 6.06 1gagA1 THR 1055 H 0.11 0.14 -0.05 -0.55 8.28 7.93 1gagA1 THR 1055 HA 0.01 0.10 0.53 -0.75 4.39 4.28 1gagA1 THR 1055 HB 0.11 -0.03 0.10 -0.04 4.32 4.46 1gagA1 THR 1055 HG23 0.03 -0.02 -0.05 -0.04 1.22 1.13 1gagA1 CYS 1056 H -0.18 0.35 0.02 -0.55 8.50 8.14 1gagA1 CYS 1056 HA -0.27 0.14 0.68 -0.75 4.58 4.38 1gagA1 CYS 1056 HB2 -1.72 0.15 -0.10 -0.04 2.97 1.26 1gagA1 CYS 1056 HB3 -0.66 0.02 -0.01 -0.04 2.97 2.27 1gagA1 HIS 1057 H -0.06 0.28 0.13 -0.55 8.41 8.22 1gagA1 HIS 1057 HA -0.16 0.09 0.36 -0.75 4.63 4.17 1gagA1 HIS 1057 HB2 -0.20 0.07 0.16 -0.04 3.26 3.25 1gagA1 HIS 1057 HB3 -0.46 0.06 0.06 -0.04 3.20 2.82 1gagA1 HIS 1057 HD2 -0.11 0.02 0.04 -0.04 6.97 6.88 1gagA1 HIS 1057 HE1 -0.08 -0.05 -0.06 -0.04 7.75 7.52 1gagA1 HIS 1058 H -0.11 -0.00 -0.43 -0.55 8.41 7.32 1gagA1 HIS 1058 HA -0.11 0.28 0.87 -0.75 4.63 4.92 1gagA1 HIS 1058 HB2 0.02 -0.14 0.13 -0.04 3.26 3.24 1gagA1 HIS 1058 HB3 0.03 0.16 0.35 -0.04 3.20 3.69 1gagA1 HIS 1058 HD2 0.04 0.15 -0.02 -0.04 6.97 7.10 1gagA1 HIS 1058 HE1 -0.17 -0.03 -0.09 -0.04 7.75 7.41 1gagA1 VAL 1059 H -0.08 0.62 -0.29 -0.55 8.24 7.94 1gagA1 VAL 1059 HA 0.09 0.07 0.90 -0.75 4.13 4.45 1gagA1 VAL 1059 HB -0.11 0.01 0.03 -0.04 2.12 2.00 1gagA1 VAL 1059 HG13 0.12 0.07 -0.16 -0.04 0.97 0.96 1gagA1 VAL 1059 HG23 -0.06 -0.05 -0.17 -0.04 0.95 0.63 1gagA1 VAL 1060 H 0.14 0.70 0.12 -0.55 8.24 8.65 1gagA1 VAL 1060 HA 0.02 -0.03 0.31 -0.75 4.13 3.67 1gagA1 VAL 1060 HB 0.16 -0.05 0.11 -0.04 2.12 2.30 1gagA1 VAL 1060 HG13 0.03 0.00 -0.14 -0.04 0.97 0.82 1gagA1 VAL 1060 HG23 0.01 0.03 -0.20 -0.04 0.95 0.75 1gagA1 ARG 1061 H 0.02 0.04 0.20 -0.55 8.46 8.16 1gagA1 ARG 1061 HA 0.04 0.18 0.70 -0.75 4.34 4.51 1gagA1 ARG 1061 HB2 0.02 0.06 0.06 -0.04 1.90 2.00 1gagA1 ARG 1061 HB3 0.03 -0.13 0.13 -0.04 1.80 1.78 1gagA1 ARG 1061 HG2 0.11 0.16 -0.38 -0.04 1.67 1.52 1gagA1 ARG 1061 HG3 0.10 0.09 0.02 -0.04 1.67 1.83 1gagA1 ARG 1061 HD2 0.04 -0.04 -0.03 -0.04 3.22 3.15 1gagA1 ARG 1061 HD3 0.05 -0.11 -0.06 -0.04 3.22 3.06 1gagA1 LEU 1062 H 0.01 0.27 0.15 -0.55 8.37 8.24 1gagA1 LEU 1062 HA -0.02 -0.00 0.66 -0.75 4.35 4.24 1gagA1 LEU 1062 HB2 -0.24 -0.04 -0.00 -0.04 1.64 1.32 1gagA1 LEU 1062 HB3 -0.36 0.12 0.00 -0.04 1.64 1.36 1gagA1 LEU 1062 HG -0.29 0.02 -0.29 -0.04 1.64 1.03 1gagA1 LEU 1062 HD13 -0.17 0.02 0.01 -0.04 0.93 0.75 1gagA1 LEU 1062 HD23 -1.08 0.02 -0.10 -0.04 0.89 -0.32 1gagA1 LEU 1063 H 0.09 0.71 0.49 -0.55 8.37 9.11 1gagA1 LEU 1063 HA 0.32 0.24 1.03 -0.75 4.35 5.19 1gagA1 LEU 1063 HB2 0.10 0.01 -0.18 -0.04 1.64 1.52 1gagA1 LEU 1063 HB3 0.10 -0.01 -0.11 -0.04 1.64 1.58 1gagA1 LEU 1063 HG 0.09 -0.01 -0.42 -0.04 1.64 1.25 1gagA1 LEU 1063 HD13 0.05 -0.01 -0.27 -0.04 0.93 0.66 1gagA1 LEU 1063 HD23 0.09 0.03 -0.10 -0.04 0.89 0.87 1gagA1 GLY 1064 H 0.16 0.35 0.35 -0.55 8.43 8.74 1gagA1 GLY 1064 HA2 0.47 0.18 0.48 -0.51 4.01 4.63 1gagA1 GLY 1064 HA3 0.18 0.04 0.35 -0.51 4.01 4.08 1gagA1 VAL 1065 H 0.17 0.70 0.21 -0.55 8.24 8.77 1gagA1 VAL 1065 HA 0.06 0.23 1.01 -0.75 4.13 4.68 1gagA1 VAL 1065 HB 0.10 -0.08 -0.09 -0.04 2.12 2.01 1gagA1 VAL 1065 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.73 1gagA1 VAL 1065 HG23 -0.05 -0.01 -0.26 -0.04 0.95 0.59 1gagA1 VAL 1066 H 0.06 0.79 0.30 -0.55 8.24 8.85 1gagA1 VAL 1066 HA 0.05 0.17 1.01 -0.75 4.13 4.60 1gagA1 VAL 1066 HB 0.05 -0.05 0.19 -0.04 2.12 2.27 1gagA1 VAL 1066 HG13 0.03 0.02 -0.08 -0.04 0.97 0.89 1gagA1 VAL 1066 HG23 0.04 0.05 -0.21 -0.04 0.95 0.79 1gagA1 SER 1067 H 0.04 0.07 0.19 -0.55 8.46 8.21 1gagA1 SER 1067 HA 0.04 0.23 0.87 -0.75 4.49 4.88 1gagA1 SER 1067 HB2 0.03 0.00 0.06 -0.04 3.95 4.00 1gagA1 SER 1067 HB3 0.04 0.02 -0.06 -0.04 3.93 3.89 1gagA1 LYS 1068 H 0.02 -0.01 0.12 -0.55 8.42 7.99 1gagA1 LYS 1068 HA 0.01 0.06 0.53 -0.75 4.32 4.16 1gagA1 GLY 1069 H 0.01 0.24 0.28 -0.55 8.43 8.42 1gagA1 GLY 1069 HA2 0.01 -0.04 0.29 -0.51 4.01 3.77 1gagA1 GLY 1069 HA3 0.01 0.16 0.72 -0.51 4.01 4.39 1gagA1 GLN 1070 H 0.01 0.18 0.14 -0.55 8.47 8.25 1gagA1 GLN 1070 HA 0.02 0.12 0.72 -0.75 4.36 4.46 1gagA1 PRO 1071 HA 0.02 0.02 0.41 -0.51 4.44 4.37 1gagA1 PRO 1071 HB2 0.02 0.05 0.09 -0.04 2.28 2.40 1gagA1 PRO 1071 HB3 0.02 -0.02 0.11 -0.04 2.02 2.08 1gagA1 PRO 1071 HG2 0.04 0.09 -0.08 -0.04 2.03 2.04 1gagA1 PRO 1071 HG3 0.04 -0.03 0.03 -0.04 2.03 2.02 1gagA1 PRO 1071 HD2 0.01 0.12 0.34 -0.04 3.68 4.11 1gagA1 PRO 1071 HD3 0.01 0.05 0.09 -0.04 3.65 3.76 1gagA1 THR 1072 H 0.03 0.04 0.18 -0.55 8.28 7.98 1gagA1 THR 1072 HA 0.05 0.27 0.53 -0.75 4.39 4.49 1gagA1 THR 1072 HB 0.09 -0.10 0.12 -0.04 4.32 4.39 1gagA1 THR 1072 HG23 0.14 0.01 -0.19 -0.04 1.22 1.14 1gagA1 LEU 1073 H 0.07 0.72 0.37 -0.55 8.37 9.00 1gagA1 LEU 1073 HA 0.11 0.26 1.00 -0.75 4.35 4.96 1gagA1 LEU 1073 HB2 0.06 -0.12 0.09 -0.04 1.64 1.63 1gagA1 LEU 1073 HB3 0.08 -0.03 -0.12 -0.04 1.64 1.53 1gagA1 LEU 1073 HG 0.05 0.23 -0.23 -0.04 1.64 1.64 1gagA1 LEU 1073 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.77 1gagA1 LEU 1073 HD23 0.08 0.04 -0.23 -0.04 0.89 0.74 1gagA1 VAL 1074 H 0.15 0.58 0.26 -0.55 8.24 8.68 1gagA1 VAL 1074 HA 0.03 0.20 0.98 -0.75 4.13 4.58 1gagA1 VAL 1074 HB 0.12 -0.06 0.22 -0.04 2.12 2.36 1gagA1 VAL 1074 HG13 -0.13 0.00 -0.12 -0.04 0.97 0.68 1gagA1 VAL 1074 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.75 1gagA1 VAL 1075 H 0.04 0.69 0.25 -0.55 8.24 8.67 1gagA1 VAL 1075 HA 0.05 0.22 1.07 -0.75 4.13 4.71 1gagA1 VAL 1075 HB 0.08 -0.05 0.02 -0.04 2.12 2.13 1gagA1 VAL 1075 HG13 0.05 0.01 -0.22 -0.04 0.97 0.77 1gagA1 VAL 1075 HG23 0.06 -0.00 -0.31 -0.04 0.95 0.65 1gagA1 MET 1076 H 0.03 0.73 0.38 -0.55 8.47 9.06 1gagA1 MET 1076 HA 0.03 0.13 1.02 -0.75 4.52 4.94 1gagA1 MET 1076 HB2 0.01 -0.02 -0.05 -0.04 2.15 2.04 1gagA1 MET 1076 HB3 0.02 0.05 0.01 -0.04 2.03 2.06 1gagA1 MET 1076 HG2 -0.03 0.04 -0.21 -0.04 2.63 2.40 1gagA1 MET 1076 HG3 -0.01 -0.08 -0.44 -0.04 2.56 1.98 1gagA1 MET 1076 HE3 0.02 -0.00 -0.12 -0.04 2.10 1.95 1gagA1 GLU 1077 H 0.03 0.50 0.23 -0.55 8.60 8.81 1gagA1 GLU 1077 HA 0.02 0.12 0.55 -0.75 4.29 4.23 1gagA1 GLU 1077 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 1gagA1 GLU 1077 HB3 0.02 0.08 0.12 -0.04 1.99 2.17 1gagA1 GLU 1077 HG2 0.01 -0.11 0.16 -0.04 2.34 2.36 1gagA1 GLU 1077 HG3 -0.01 -0.04 -0.24 -0.04 2.34 2.02 1gagA1 LEU 1078 H 0.01 0.29 0.16 -0.55 8.37 8.29 1gagA1 LEU 1078 HA -0.00 0.07 0.44 -0.75 4.35 4.09 1gagA1 LEU 1078 HB2 0.00 -0.04 -0.29 -0.04 1.64 1.27 1gagA1 LEU 1078 HB3 0.00 0.03 -0.07 -0.04 1.64 1.55 1gagA1 LEU 1078 HG -0.03 -0.11 -0.47 -0.04 1.64 0.99 1gagA1 LEU 1078 HD13 -0.01 0.04 -0.16 -0.04 0.93 0.76 1gagA1 LEU 1078 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1gagA1 MET 1079 H -0.03 0.21 -0.02 -0.55 8.47 8.08 1gagA1 MET 1079 HA -0.06 0.05 0.68 -0.75 4.52 4.43 1gagA1 MET 1079 HB2 -0.03 -0.03 0.09 -0.04 2.15 2.13 1gagA1 MET 1079 HB3 -0.05 0.07 -0.27 -0.04 2.03 1.73 1gagA1 MET 1079 HG2 -0.03 0.12 -0.26 -0.04 2.63 2.42 1gagA1 MET 1079 HG3 -0.03 -0.03 -0.17 -0.04 2.56 2.30 1gagA1 MET 1079 HE3 -0.06 -0.00 -0.39 -0.04 2.10 1.61 1gagA1 ALA 1080 H -0.07 0.16 -0.19 -0.55 8.40 7.75 1gagA1 ALA 1080 HA -0.12 0.01 0.26 -0.75 4.34 3.74 1gagA1 ALA 1080 HB3 -0.28 0.00 -0.01 -0.04 1.41 1.08 1gagA1 HIS 1081 H -0.16 0.25 -0.32 -0.55 8.41 7.63 1gagA1 HIS 1081 HA -0.00 0.13 0.65 -0.75 4.63 4.66 1gagA1 HIS 1081 HB2 -0.29 0.05 -0.11 -0.04 3.26 2.87 1gagA1 HIS 1081 HB3 -0.05 -0.02 0.09 -0.04 3.20 3.17 1gagA1 HIS 1081 HD2 0.11 0.04 -0.05 -0.04 6.97 7.03 1gagA1 HIS 1081 HE1 -0.60 0.13 0.04 -0.04 7.75 7.28 1gagA1 GLY 1082 H -0.02 0.59 -0.15 -0.55 8.43 8.31 1gagA1 GLY 1082 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 1gagA1 GLY 1082 HA3 0.04 0.03 0.44 -0.51 4.01 4.01 1gagA1 ASP 1083 H 0.03 0.07 0.21 -0.55 8.40 8.17 1gagA1 ASP 1083 HA 0.01 0.29 0.75 -0.75 4.63 4.94 1gagA1 ASP 1083 HB2 0.01 0.06 0.19 -0.04 2.71 2.92 1gagA1 ASP 1083 HB3 -0.00 0.04 0.15 -0.04 2.70 2.84 1gagA1 LEU 1084 H 0.04 0.88 0.32 -0.55 8.37 9.07 1gagA1 LEU 1084 HA 0.16 0.08 0.29 -0.75 4.35 4.13 1gagA1 LEU 1084 HB2 0.06 0.05 0.01 -0.04 1.64 1.72 1gagA1 LEU 1084 HB3 0.08 -0.02 0.17 -0.04 1.64 1.82 1gagA1 LEU 1084 HG 0.11 -0.03 -0.14 -0.04 1.64 1.54 1gagA1 LEU 1084 HD13 0.17 0.01 -0.03 -0.04 0.93 1.03 1gagA1 LEU 1084 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.85 1gagA1 LYS 1085 H 0.08 0.15 -0.43 -0.55 8.42 7.67 1gagA1 LYS 1085 HA 0.11 0.10 0.31 -0.75 4.32 4.09 1gagA1 LYS 1085 HB2 0.10 -0.20 -0.08 -0.04 1.87 1.65 1gagA1 LYS 1085 HB3 0.07 -0.03 -0.01 -0.04 1.79 1.78 1gagA1 LYS 1085 HG2 0.10 0.07 -0.15 -0.04 1.46 1.43 1gagA1 LYS 1085 HG3 0.14 0.09 0.04 -0.04 1.46 1.69 1gagA1 LYS 1085 HD2 0.17 -0.18 0.01 -0.04 1.69 1.65 1gagA1 LYS 1085 HD3 0.10 -0.02 -0.02 -0.04 1.68 1.70 1gagA1 LYS 1085 HE2 0.15 0.01 -0.03 -0.04 2.99 3.08 1gagA1 LYS 1085 HE3 0.21 0.24 -0.03 -0.04 2.99 3.37 1gagA1 SER 1086 H 0.08 0.04 -0.20 -0.55 8.46 7.84 1gagA1 SER 1086 HA 0.06 0.05 0.38 -0.75 4.49 4.22 1gagA1 SER 1086 HB2 0.09 0.09 0.16 -0.04 3.95 4.25 1gagA1 SER 1086 HB3 0.08 0.07 -0.03 -0.04 3.93 4.01 1gagA1 TYR 1087 H 0.21 0.58 -0.11 -0.55 8.29 8.42 1gagA1 TYR 1087 HA 0.05 0.03 0.32 -0.75 4.56 4.21 1gagA1 TYR 1087 HB2 0.07 0.20 -0.02 -0.04 3.06 3.27 1gagA1 TYR 1087 HB3 0.05 -0.04 0.06 -0.04 2.98 3.01 1gagA1 TYR 1087 HD2 0.05 0.00 -0.06 -0.04 7.15 7.11 1gagA1 TYR 1087 HE2 -0.00 -0.02 -0.07 -0.04 6.85 6.72 1gagA1 LEU 1088 H 0.13 0.75 -0.12 -0.55 8.37 8.58 1gagA1 LEU 1088 HA -0.16 -0.02 0.36 -0.75 4.35 3.77 1gagA1 LEU 1088 HB2 0.05 0.10 0.06 -0.04 1.64 1.80 1gagA1 LEU 1088 HB3 -0.01 -0.09 -0.14 -0.04 1.64 1.35 1gagA1 LEU 1088 HG 0.13 0.09 0.05 -0.04 1.64 1.87 1gagA1 LEU 1088 HD13 0.06 -0.04 -0.15 -0.04 0.93 0.76 1gagA1 LEU 1088 HD23 0.01 -0.00 0.07 -0.04 0.89 0.92 1gagA1 ARG 1089 H 0.01 0.48 -0.25 -0.55 8.46 8.15 1gagA1 ARG 1089 HA -0.03 0.09 0.46 -0.75 4.34 4.11 1gagA1 ARG 1089 HB2 0.02 0.08 0.18 -0.04 1.90 2.15 1gagA1 ARG 1089 HB3 0.01 -0.15 0.06 -0.04 1.80 1.68 1gagA1 ARG 1089 HG2 0.02 0.17 0.12 -0.04 1.67 1.94 1gagA1 ARG 1089 HG3 0.04 0.22 0.12 -0.04 1.67 2.02 1gagA1 ARG 1089 HD2 0.05 -0.12 -0.03 -0.04 3.22 3.08 1gagA1 ARG 1089 HD3 0.03 -0.09 0.02 -0.04 3.22 3.14 1gagA1 SER 1090 H -0.06 0.53 -0.18 -0.55 8.46 8.21 1gagA1 SER 1090 HA -0.03 -0.11 0.39 -0.75 4.49 3.98 1gagA1 SER 1090 HB2 -0.01 0.04 -0.10 -0.04 3.95 3.84 1gagA1 SER 1090 HB3 0.01 -0.06 0.02 -0.04 3.93 3.86 1gagA1 LEU 1091 H -0.19 0.43 -0.31 -0.55 8.37 7.75 1gagA1 LEU 1091 HA -0.13 0.06 0.54 -0.75 4.35 4.07 1gagA1 LEU 1091 HB2 -0.21 0.15 0.14 -0.04 1.64 1.68 1gagA1 LEU 1091 HB3 -0.16 -0.09 0.05 -0.04 1.64 1.40 1gagA1 LEU 1091 HG -0.62 0.14 -0.01 -0.04 1.64 1.10 1gagA1 LEU 1091 HD13 -0.39 -0.03 -0.03 -0.04 0.93 0.43 1gagA1 LEU 1091 HD23 -0.20 0.03 -0.08 -0.04 0.89 0.60 1gagA1 ARG 1092 H -0.07 0.33 -0.35 -0.55 8.46 7.81 1gagA1 ARG 1092 HA -0.06 0.05 0.45 -0.75 4.34 4.03 1gagA1 ARG 1092 HB2 -0.03 0.00 0.14 -0.04 1.90 1.96 1gagA1 ARG 1092 HB3 -0.03 -0.16 0.09 -0.04 1.80 1.66 1gagA1 ARG 1092 HG2 -0.05 -0.03 0.09 -0.04 1.67 1.64 1gagA1 ARG 1092 HG3 -0.05 0.17 0.19 -0.04 1.67 1.94 1gagA1 ARG 1092 HD2 -0.02 -0.00 0.10 -0.04 3.22 3.26 1gagA1 ARG 1092 HD3 -0.02 -0.12 0.05 -0.04 3.22 3.08 1gagA1 PRO 1093 HA -0.03 0.17 0.50 -0.51 4.44 4.57 1gagA1 PRO 1093 HB2 -0.02 -0.01 0.02 -0.04 2.28 2.23 1gagA1 PRO 1093 HB3 -0.03 0.04 0.14 -0.04 2.02 2.12 1gagA1 PRO 1093 HG2 -0.03 -0.05 0.11 -0.04 2.03 2.02 1gagA1 PRO 1093 HG3 -0.03 0.02 0.10 -0.04 2.03 2.08 1gagA1 PRO 1093 HD2 -0.04 0.04 0.26 -0.04 3.68 3.90 1gagA1 PRO 1093 HD3 -0.05 0.19 0.23 -0.04 3.65 3.99 1gagA1 GLU 1094 H -0.02 0.06 -0.22 -0.55 8.60 7.87 1gagA1 GLU 1094 HA -0.01 0.19 0.63 -0.75 4.29 4.34 1gagA1 ALA 1095 H -0.02 0.31 -0.45 -0.55 8.40 7.69 1gagA1 ALA 1095 HA -0.01 -0.07 0.39 -0.75 4.34 3.90 1gagA1 ALA 1095 HB3 -0.02 0.08 0.12 -0.04 1.41 1.55 1gagA1 GLU 1096 H 0.00 0.10 0.19 -0.55 8.60 8.35 1gagA1 GLU 1096 HA 0.00 0.13 0.41 -0.75 4.29 4.07 1gagA1 ASN 1097 H 0.00 -0.01 -0.71 -0.55 8.53 7.27 1gagA1 ASN 1097 HA 0.02 0.22 0.80 -0.75 4.76 5.05 1gagA1 ASN 1097 HB2 0.03 0.01 0.10 -0.04 2.88 2.98 1gagA1 ASN 1097 HB3 0.02 -0.04 -0.17 -0.04 2.79 2.57 1gagA1 ASN 1097 HD21 0.03 0.00 -0.07 -0.04 7.03 6.95 1gagA1 ASN 1097 HD22 0.04 -0.00 -0.04 -0.04 7.74 7.71 1gagA1 ASN 1098 H -0.00 0.38 -0.08 -0.55 8.53 8.28 1gagA1 ASN 1098 HA -0.02 0.42 0.49 -0.75 4.76 4.89 1gagA1 ASN 1098 HB2 -0.02 0.14 0.17 -0.04 2.88 3.13 1gagA1 ASN 1098 HB3 -0.01 -0.09 0.10 -0.04 2.79 2.75 1gagA1 ASN 1098 HD21 -0.05 -0.02 -0.10 -0.04 7.03 6.82 1gagA1 ASN 1098 HD22 -0.04 0.46 -0.11 -0.04 7.74 8.01 1gagA1 PRO 1099 HA 0.06 0.11 0.52 -0.51 4.44 4.62 1gagA1 PRO 1099 HB2 0.12 -0.03 0.04 -0.04 2.28 2.36 1gagA1 PRO 1099 HB3 0.12 0.02 0.09 -0.04 2.02 2.21 1gagA1 PRO 1099 HG2 0.00 -0.03 -0.05 -0.04 2.03 1.91 1gagA1 PRO 1099 HG3 0.03 0.01 -0.01 -0.04 2.03 2.02 1gagA1 PRO 1099 HD2 -0.05 0.19 0.10 -0.04 3.68 3.88 1gagA1 PRO 1099 HD3 -0.01 0.15 0.10 -0.04 3.65 3.85 1gagA1 GLY 1100 H -0.00 0.09 -0.39 -0.55 8.43 7.58 1gagA1 GLY 1100 HA2 0.00 0.01 0.19 -0.51 4.01 3.70 1gagA1 GLY 1100 HA3 0.02 0.14 0.70 -0.51 4.01 4.36 1gagA1 ARG 1101 H -0.03 0.19 0.03 -0.55 8.46 8.10 1gagA1 ARG 1101 HA -0.03 0.11 0.61 -0.75 4.34 4.28 1gagA1 ARG 1101 HB2 -0.07 0.02 0.01 -0.04 1.90 1.82 1gagA1 ARG 1101 HB3 -0.02 0.06 -0.16 -0.04 1.80 1.64 1gagA1 ARG 1101 HG2 0.01 -0.01 -0.28 -0.04 1.67 1.35 1gagA1 ARG 1101 HG3 -0.06 0.02 -0.07 -0.04 1.67 1.52 1gagA1 ARG 1101 HD2 -0.15 -0.05 -0.10 -0.04 3.22 2.88 1gagA1 ARG 1101 HD3 -0.11 -0.03 -0.11 -0.04 3.22 2.93 1gagA1 PRO 1102 HA -0.05 0.09 0.40 -0.51 4.44 4.37 1gagA1 PRO 1102 HB2 -0.05 0.03 0.00 -0.04 2.28 2.21 1gagA1 PRO 1102 HB3 -0.05 -0.00 0.11 -0.04 2.02 2.04 1gagA1 PRO 1102 HG2 -0.04 -0.02 0.07 -0.04 2.03 2.00 1gagA1 PRO 1102 HG3 -0.03 0.02 0.08 -0.04 2.03 2.06 1gagA1 PRO 1102 HD2 -0.05 0.08 0.14 -0.04 3.68 3.80 1gagA1 PRO 1102 HD3 -0.04 0.14 0.22 -0.04 3.65 3.93 1gagA1 PRO 1103 HA -0.11 0.11 0.41 -0.51 4.44 4.34 1gagA1 PRO 1103 HB2 -0.07 -0.02 -0.02 -0.04 2.28 2.13 1gagA1 PRO 1103 HB3 -0.08 0.03 0.08 -0.04 2.02 2.01 1gagA1 PRO 1103 HG2 -0.06 -0.06 0.08 -0.04 2.03 1.95 1gagA1 PRO 1103 HG3 -0.07 0.30 0.08 -0.04 2.03 2.30 1gagA1 PRO 1103 HD2 -0.06 0.00 0.17 -0.04 3.68 3.75 1gagA1 PRO 1103 HD3 -0.06 0.10 0.22 -0.04 3.65 3.88 1gagA1 PRO 1104 HA -0.06 -0.04 0.41 -0.51 4.44 4.25 1gagA1 PRO 1104 HB2 -0.04 0.02 0.01 -0.04 2.28 2.23 1gagA1 PRO 1104 HB3 -0.01 -0.04 -0.03 -0.04 2.02 1.89 1gagA1 PRO 1104 HG2 -0.02 0.03 0.07 -0.04 2.03 2.08 1gagA1 PRO 1104 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1gagA1 PRO 1104 HD2 -0.08 0.11 0.19 -0.04 3.68 3.85 1gagA1 PRO 1104 HD3 -0.12 0.17 0.22 -0.04 3.65 3.88 1gagA1 THR 1105 H -0.05 0.03 0.18 -0.55 8.28 7.89 1gagA1 THR 1105 HA -0.05 0.26 0.61 -0.75 4.39 4.46 1gagA1 THR 1105 HB -0.04 -0.04 0.18 -0.04 4.32 4.38 1gagA1 THR 1105 HG23 -0.05 0.07 0.05 -0.04 1.22 1.25 1gagA1 LEU 1106 H -0.04 0.21 0.18 -0.55 8.37 8.18 1gagA1 LEU 1106 HA -0.04 0.13 0.38 -0.75 4.35 4.06 1gagA1 LEU 1106 HB2 -0.04 0.06 0.22 -0.04 1.64 1.84 1gagA1 LEU 1106 HB3 -0.03 -0.01 0.11 -0.04 1.64 1.67 1gagA1 LEU 1106 HG -0.04 0.02 0.10 -0.04 1.64 1.69 1gagA1 LEU 1106 HD13 -0.03 0.00 0.03 -0.04 0.93 0.88 1gagA1 LEU 1106 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 1gagA1 GLN 1107 H -0.03 0.10 -0.13 -0.55 8.47 7.86 1gagA1 GLN 1107 HA -0.04 0.12 0.44 -0.75 4.36 4.13 1gagA1 GLN 1107 HB2 -0.03 0.03 0.10 -0.04 2.15 2.21 1gagA1 GLN 1107 HB3 -0.03 -0.04 0.07 -0.04 2.02 1.98 1gagA1 GLN 1107 HG2 -0.02 -0.02 -0.26 -0.04 2.40 2.07 1gagA1 GLN 1107 HG3 -0.03 0.11 0.05 -0.04 2.39 2.48 1gagA1 GLN 1107 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.86 1gagA1 GLN 1107 HE22 -0.02 0.07 -0.09 -0.04 7.69 7.61 1gagA1 GLU 1108 H -0.03 0.05 -0.22 -0.55 8.60 7.86 1gagA1 GLU 1108 HA -0.01 0.06 0.48 -0.75 4.29 4.06 1gagA1 GLU 1108 HB2 -0.04 -0.05 0.14 -0.04 2.09 2.11 1gagA1 GLU 1108 HB3 -0.03 0.08 0.10 -0.04 1.99 2.10 1gagA1 GLU 1108 HG2 -0.04 0.04 0.03 -0.04 2.34 2.33 1gagA1 GLU 1108 HG3 -0.04 -0.11 0.07 -0.04 2.34 2.22 1gagA1 MET 1109 H -0.03 0.53 -0.38 -0.55 8.47 8.03 1gagA1 MET 1109 HA -0.02 0.06 0.56 -0.75 4.52 4.37 1gagA1 MET 1109 HB2 -0.04 0.09 0.13 -0.04 2.15 2.29 1gagA1 MET 1109 HB3 -0.04 -0.06 -0.01 -0.04 2.03 1.88 1gagA1 MET 1109 HG2 -0.03 -0.05 -0.13 -0.04 2.63 2.38 1gagA1 MET 1109 HG3 -0.04 0.27 -0.33 -0.04 2.56 2.41 1gagA1 MET 1109 HE3 -0.06 -0.04 -0.18 -0.04 2.10 1.79 1gagA1 ILE 1110 H -0.04 0.53 0.04 -0.55 8.25 8.24 1gagA1 ILE 1110 HA -0.03 0.01 0.40 -0.75 4.18 3.80 1gagA1 ILE 1110 HB -0.06 0.14 0.17 -0.04 1.89 2.10 1gagA1 ILE 1110 HG12 -0.04 0.31 0.14 -0.04 1.49 1.86 1gagA1 ILE 1110 HG13 -0.04 -0.03 0.01 -0.04 1.21 1.11 1gagA1 ILE 1110 HG23 -0.07 -0.01 -0.03 -0.04 0.93 0.78 1gagA1 ILE 1110 HD13 -0.04 -0.03 -0.04 -0.04 0.88 0.73 1gagA1 GLN 1111 H -0.04 0.51 -0.19 -0.55 8.47 8.21 1gagA1 GLN 1111 HA -0.13 -0.00 0.40 -0.75 4.36 3.88 1gagA1 GLN 1111 HB2 -0.02 0.05 0.16 -0.04 2.15 2.30 1gagA1 GLN 1111 HB3 -0.01 0.14 0.16 -0.04 2.02 2.27 1gagA1 GLN 1111 HG2 0.04 0.04 0.01 -0.04 2.40 2.45 1gagA1 GLN 1111 HG3 0.02 -0.01 -0.16 -0.04 2.39 2.19 1gagA1 GLN 1111 HE21 0.17 -0.05 0.03 -0.04 6.97 7.07 1gagA1 GLN 1111 HE22 0.12 0.03 -0.00 -0.04 7.69 7.79 1gagA1 MET 1112 H -0.00 0.48 -0.20 -0.55 8.47 8.20 1gagA1 MET 1112 HA 0.02 -0.03 0.45 -0.75 4.52 4.21 1gagA1 MET 1112 HB2 0.01 0.15 0.22 -0.04 2.15 2.48 1gagA1 MET 1112 HB3 0.04 -0.07 -0.01 -0.04 2.03 1.94 1gagA1 MET 1112 HG2 0.05 -0.05 0.06 -0.04 2.63 2.65 1gagA1 MET 1112 HG3 0.03 0.15 0.16 -0.04 2.56 2.87 1gagA1 MET 1112 HE3 0.15 0.00 -0.02 -0.04 2.10 2.19 1gagA1 ALA 1113 H 0.01 0.72 -0.05 -0.55 8.40 8.53 1gagA1 ALA 1113 HA 0.18 -0.04 0.34 -0.75 4.34 4.07 1gagA1 ALA 1113 HB3 0.10 0.03 0.08 -0.04 1.41 1.58 1gagA1 ALA 1114 H -0.03 0.82 -0.21 -0.55 8.40 8.43 1gagA1 ALA 1114 HA -0.04 -0.03 0.37 -0.75 4.34 3.90 1gagA1 ALA 1114 HB3 -0.35 0.02 0.07 -0.04 1.41 1.10 1gagA1 GLU 1115 H -0.05 0.64 -0.06 -0.55 8.60 8.59 1gagA1 GLU 1115 HA -0.38 -0.06 0.57 -0.75 4.29 3.66 1gagA1 GLU 1115 HB2 -0.02 0.04 0.22 -0.04 2.09 2.29 1gagA1 GLU 1115 HB3 -0.15 0.13 0.17 -0.04 1.99 2.09 1gagA1 GLU 1115 HG2 0.04 -0.10 0.04 -0.04 2.34 2.28 1gagA1 GLU 1115 HG3 -0.03 0.34 0.14 -0.04 2.34 2.75 1gagA1 ILE 1116 H 0.05 0.71 -0.04 -0.55 8.25 8.42 1gagA1 ILE 1116 HA 0.02 0.03 0.43 -0.75 4.18 3.91 1gagA1 ILE 1116 HB 0.31 0.11 0.09 -0.04 1.89 2.36 1gagA1 ILE 1116 HG12 0.06 -0.06 -0.12 -0.04 1.49 1.33 1gagA1 ILE 1116 HG13 0.07 0.17 -0.00 -0.04 1.21 1.40 1gagA1 ILE 1116 HG23 0.17 -0.03 -0.14 -0.04 0.93 0.89 1gagA1 ILE 1116 HD13 0.08 -0.02 -0.15 -0.04 0.88 0.75 1gagA1 ALA 1117 H 0.09 0.67 -0.13 -0.55 8.40 8.48 1gagA1 ALA 1117 HA -0.25 -0.02 0.39 -0.75 4.34 3.70 1gagA1 ALA 1117 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 1gagA1 ASP 1118 H 0.06 0.55 -0.20 -0.55 8.40 8.26 1gagA1 ASP 1118 HA 0.25 -0.02 0.40 -0.75 4.63 4.51 1gagA1 ASP 1118 HB2 0.30 0.23 0.22 -0.04 2.71 3.42 1gagA1 ASP 1118 HB3 0.11 0.11 0.21 -0.04 2.70 3.09 1gagA1 GLY 1119 H 0.05 0.61 -0.03 -0.55 8.43 8.52 1gagA1 GLY 1119 HA2 0.06 -0.08 0.33 -0.51 4.01 3.81 1gagA1 GLY 1119 HA3 0.04 0.23 0.32 -0.51 4.01 4.09 1gagA1 MET 1120 H -0.21 0.64 -0.17 -0.55 8.47 8.18 1gagA1 MET 1120 HA -0.23 0.00 0.41 -0.75 4.52 3.94 1gagA1 MET 1120 HB2 -1.35 0.12 0.15 -0.04 2.15 1.02 1gagA1 MET 1120 HB3 -1.68 -0.09 0.03 -0.04 2.03 0.25 1gagA1 MET 1120 HG2 -0.31 0.25 0.11 -0.04 2.63 2.64 1gagA1 MET 1120 HG3 -0.59 -0.04 -0.03 -0.04 2.56 1.85 1gagA1 MET 1120 HE3 -0.03 -0.02 0.02 -0.04 2.10 2.03 1gagA1 ALA 1121 H -0.09 0.62 -0.19 -0.55 8.40 8.20 1gagA1 ALA 1121 HA 0.18 -0.07 0.47 -0.75 4.34 4.16 1gagA1 ALA 1121 HB3 0.32 0.01 0.06 -0.04 1.41 1.76 1gagA1 TYR 1122 H -0.05 0.59 -0.10 -0.55 8.29 8.17 1gagA1 TYR 1122 HA -1.60 0.02 0.40 -0.75 4.56 2.63 1gagA1 TYR 1122 HB2 -0.55 -0.11 0.12 -0.04 3.06 2.47 1gagA1 TYR 1122 HB3 -0.32 0.26 0.22 -0.04 2.98 3.10 1gagA1 TYR 1122 HD2 -0.55 0.00 -0.08 -0.04 7.15 6.48 1gagA1 TYR 1122 HE2 -0.19 0.04 -0.04 -0.04 6.85 6.63 1gagA1 LEU 1123 H -0.15 0.50 -0.13 -0.55 8.37 8.05 1gagA1 LEU 1123 HA -0.45 0.03 0.33 -0.75 4.35 3.51 1gagA1 LEU 1123 HB2 -0.13 0.03 0.10 -0.04 1.64 1.60 1gagA1 LEU 1123 HB3 -0.06 0.14 0.14 -0.04 1.64 1.83 1gagA1 LEU 1123 HG 0.04 0.01 -0.11 -0.04 1.64 1.53 1gagA1 LEU 1123 HD13 -0.30 -0.01 -0.11 -0.04 0.93 0.47 1gagA1 LEU 1123 HD23 0.21 -0.01 -0.12 -0.04 0.89 0.92 1gagA1 ASN 1124 H -0.07 0.48 -0.20 -0.55 8.53 8.20 1gagA1 ASN 1124 HA 0.06 0.04 0.51 -0.75 4.76 4.62 1gagA1 ASN 1124 HB2 0.18 -0.02 0.19 -0.04 2.88 3.19 1gagA1 ASN 1124 HB3 0.11 0.10 0.22 -0.04 2.79 3.17 1gagA1 ASN 1124 HD21 0.08 -0.01 0.00 -0.04 7.03 7.05 1gagA1 ASN 1124 HD22 0.11 0.02 -0.04 -0.04 7.74 7.78 1gagA1 ALA 1125 H -0.19 0.51 -0.11 -0.55 8.40 8.07 1gagA1 ALA 1125 HA 0.00 0.01 0.46 -0.75 4.34 4.05 1gagA1 ALA 1125 HB3 -0.12 0.02 0.13 -0.04 1.41 1.40 1gagA1 LYS 1126 H -0.35 0.54 -0.10 -0.55 8.42 7.96 1gagA1 LYS 1126 HA -0.05 0.01 0.34 -0.75 4.32 3.87 1gagA1 LYS 1126 HB2 0.19 0.07 0.00 -0.04 1.87 2.10 1gagA1 LYS 1126 HB3 0.33 -0.03 0.06 -0.04 1.79 2.12 1gagA1 LYS 1126 HG2 -1.00 0.26 0.07 -0.04 1.46 0.74 1gagA1 LYS 1126 HG3 -0.37 -0.08 -0.05 -0.04 1.46 0.92 1gagA1 LYS 1126 HD2 -0.15 -0.01 -0.02 -0.04 1.69 1.46 1gagA1 LYS 1126 HD3 -0.37 -0.06 -0.00 -0.04 1.68 1.20 1gagA1 LYS 1126 HE2 0.29 0.10 0.01 -0.04 2.99 3.34 1gagA1 LYS 1126 HE3 0.16 -0.01 0.03 -0.04 2.99 3.13 1gagA1 LYS 1127 H -0.04 0.21 -1.15 -0.55 8.42 6.88 1gagA1 LYS 1127 HA -0.05 0.09 0.33 -0.75 4.32 3.93 1gagA1 LYS 1127 HB2 -0.19 0.31 0.12 -0.04 1.87 2.06 1gagA1 LYS 1127 HB3 -0.19 -0.26 0.27 -0.04 1.79 1.58 1gagA1 LYS 1127 HG2 -0.05 0.23 -0.10 -0.04 1.46 1.49 1gagA1 LYS 1127 HG3 -0.07 -0.06 -0.05 -0.04 1.46 1.25 1gagA1 LYS 1127 HD2 -0.04 -0.09 0.02 -0.04 1.69 1.53 1gagA1 LYS 1127 HD3 -0.03 0.15 0.11 -0.04 1.68 1.87 1gagA1 LYS 1127 HE2 -0.01 0.06 0.04 -0.04 2.99 3.04 1gagA1 LYS 1127 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1gagA1 PHE 1128 H 0.12 0.42 0.11 -0.55 8.34 8.45 1gagA1 PHE 1128 HA 0.05 0.23 0.97 -0.75 4.62 5.12 1gagA1 PHE 1128 HB2 0.06 0.07 -0.07 -0.04 3.15 3.17 1gagA1 PHE 1128 HB3 0.11 -0.08 -0.25 -0.04 3.06 2.80 1gagA1 PHE 1128 HD2 0.11 -0.03 -0.46 -0.04 7.28 6.86 1gagA1 PHE 1128 HE2 0.01 -0.02 -0.11 -0.04 7.38 7.22 1gagA1 PHE 1128 HZ -0.08 -0.02 -0.05 -0.04 7.32 7.13 1gagA1 VAL 1129 H 0.20 0.77 0.22 -0.55 8.24 8.88 1gagA1 VAL 1129 HA 0.20 0.04 0.74 -0.75 4.13 4.36 1gagA1 VAL 1129 HB 0.14 0.03 -0.16 -0.04 2.12 2.09 1gagA1 VAL 1129 HG13 0.11 0.08 -0.14 -0.04 0.97 0.97 1gagA1 VAL 1129 HG23 0.23 -0.07 -0.32 -0.04 0.95 0.75 1gagA1 HIS 1130 H 0.29 0.11 0.06 -0.55 8.41 8.33 1gagA1 HIS 1130 HA 0.14 0.11 0.38 -0.75 4.63 4.51 1gagA1 HIS 1130 HB2 0.12 0.08 0.03 -0.04 3.26 3.46 1gagA1 HIS 1130 HB3 0.12 -0.10 0.07 -0.04 3.20 3.24 1gagA1 HIS 1130 HD2 0.11 -0.01 -0.08 -0.04 6.97 6.94 1gagA1 HIS 1130 HE1 -0.14 0.23 -0.06 -0.04 7.75 7.73 1gagA1 ARG 1131 H 0.27 0.02 -0.08 -0.55 8.46 8.12 1gagA1 ARG 1131 HA 0.24 -0.03 0.21 -0.75 4.34 4.01 1gagA1 ARG 1131 HB2 -0.11 0.37 -0.10 -0.04 1.90 2.01 1gagA1 ARG 1131 HB3 -0.36 -0.04 0.01 -0.04 1.80 1.37 1gagA1 ARG 1131 HG2 -0.34 -0.11 -0.17 -0.04 1.67 1.01 1gagA1 ARG 1131 HG3 -0.04 -0.05 -0.64 -0.04 1.67 0.90 1gagA1 ARG 1131 HD2 -0.32 -0.03 -0.16 -0.04 3.22 2.67 1gagA1 ARG 1131 HD3 -0.27 0.48 -0.12 -0.04 3.22 3.27 1gagA1 ASP 1132 H 0.71 0.06 -0.80 -0.55 8.40 7.82 1gagA1 ASP 1132 HA 0.11 0.20 0.64 -0.75 4.63 4.82 1gagA1 ASP 1132 HB2 0.04 0.10 -0.27 -0.04 2.71 2.54 1gagA1 ASP 1132 HB3 0.10 0.02 0.02 -0.04 2.70 2.80 1gagA1 LEU 1133 H 0.09 0.14 -0.12 -0.55 8.37 7.92 1gagA1 LEU 1133 HA -0.29 0.13 0.60 -0.75 4.35 4.04 1gagA1 LEU 1133 HB2 -0.19 -0.08 0.02 -0.04 1.64 1.36 1gagA1 LEU 1133 HB3 0.15 0.02 0.06 -0.04 1.64 1.83 1gagA1 LEU 1133 HG 0.15 0.02 -0.31 -0.04 1.64 1.46 1gagA1 LEU 1133 HD13 -0.15 0.00 -0.05 -0.04 0.93 0.69 1gagA1 LEU 1133 HD23 0.20 0.02 -0.06 -0.04 0.89 1.01 1gagA1 ALA 1134 H -0.12 0.33 0.19 -0.55 8.40 8.26 1gagA1 ALA 1134 HA 0.16 0.22 0.52 -0.75 4.34 4.49 1gagA1 ALA 1134 HB3 -0.81 0.02 -0.13 -0.04 1.41 0.45 1gagA1 ALA 1135 H 0.26 0.26 0.11 -0.55 8.40 8.48 1gagA1 ALA 1135 HA 0.08 0.13 0.40 -0.75 4.34 4.21 1gagA1 ALA 1135 HB3 0.17 0.04 0.03 -0.04 1.41 1.60 1gagA1 ARG 1136 H -0.02 0.15 -0.13 -0.55 8.46 7.91 1gagA1 ARG 1136 HA -0.00 -0.04 0.38 -0.75 4.34 3.92 1gagA1 ARG 1136 HB2 -0.07 0.04 0.04 -0.04 1.90 1.86 1gagA1 ARG 1136 HB3 -0.04 0.03 0.08 -0.04 1.80 1.83 1gagA1 ARG 1136 HG2 -0.29 -0.11 -0.07 -0.04 1.67 1.16 1gagA1 ARG 1136 HG3 -0.20 0.10 -0.22 -0.04 1.67 1.31 1gagA1 ARG 1136 HD2 -0.15 0.00 -0.06 -0.04 3.22 2.96 1gagA1 ARG 1136 HD3 -0.27 0.02 -0.04 -0.04 3.22 2.88 1gagA1 ASN 1137 H -0.10 0.23 -0.57 -0.55 8.53 7.54 1gagA1 ASN 1137 HA -0.09 0.13 0.75 -0.75 4.76 4.80 1gagA1 ASN 1137 HB2 -0.13 -0.09 0.16 -0.04 2.88 2.78 1gagA1 ASN 1137 HB3 -0.09 0.10 0.16 -0.04 2.79 2.92 1gagA1 ASN 1137 HD21 -0.07 -0.14 0.03 -0.04 7.03 6.81 1gagA1 ASN 1137 HD22 0.06 0.23 0.15 -0.04 7.74 8.14 1gagA1 CYS 1138 H -0.03 0.50 -0.12 -0.55 8.50 8.30 1gagA1 CYS 1138 HA -0.04 0.18 1.00 -0.75 4.58 4.96 1gagA1 CYS 1138 HB2 0.02 -0.02 0.21 -0.04 2.97 3.14 1gagA1 CYS 1138 HB3 0.02 0.04 0.00 -0.04 2.97 2.99 1gagA1 MET 1139 H -0.02 0.60 0.27 -0.55 8.47 8.77 1gagA1 MET 1139 HA -0.01 0.25 0.96 -0.75 4.52 4.96 1gagA1 MET 1139 HB2 -0.03 -0.03 -0.07 -0.04 2.15 1.99 1gagA1 MET 1139 HB3 -0.03 0.03 -0.04 -0.04 2.03 1.94 1gagA1 MET 1139 HG2 -0.04 -0.01 -0.26 -0.04 2.63 2.29 1gagA1 MET 1139 HG3 -0.03 -0.03 -0.14 -0.04 2.56 2.32 1gagA1 MET 1139 HE3 -0.06 -0.02 -0.21 -0.04 2.10 1.77 1gagA1 VAL 1140 H -0.04 0.76 0.15 -0.55 8.24 8.56 1gagA1 VAL 1140 HA -0.08 0.22 0.82 -0.75 4.13 4.33 1gagA1 VAL 1140 HB -0.19 0.07 -0.16 -0.04 2.12 1.80 1gagA1 VAL 1140 HG13 -0.45 0.04 -0.23 -0.04 0.97 0.29 1gagA1 VAL 1140 HG23 -0.11 -0.01 -0.34 -0.04 0.95 0.45 1gagA1 ALA 1141 H -0.12 0.62 0.04 -0.55 8.40 8.40 1gagA1 ALA 1141 HA -0.13 0.02 0.51 -0.75 4.34 3.98 1gagA1 ALA 1141 HB3 -0.23 -0.03 0.10 -0.04 1.41 1.20 1gagA1 HIS 1142 H -0.22 0.20 0.19 -0.55 8.41 8.03 1gagA1 HIS 1142 HA -0.35 0.15 0.40 -0.75 4.63 4.07 1gagA1 HIS 1142 HB2 -0.15 0.09 0.08 -0.04 3.26 3.25 1gagA1 HIS 1142 HB3 -0.16 -0.03 0.16 -0.04 3.20 3.12 1gagA1 HIS 1142 HD2 -0.06 0.04 0.09 -0.04 6.97 6.99 1gagA1 HIS 1142 HE1 -0.01 0.04 -0.04 -0.04 7.75 7.70 1gagA1 ASP 1143 H -0.85 -0.01 -0.22 -0.55 8.40 6.78 1gagA1 ASP 1143 HA -0.01 0.24 0.63 -0.75 4.63 4.74 1gagA1 ASP 1143 HB2 0.01 0.06 0.10 -0.04 2.71 2.84 1gagA1 ASP 1143 HB3 -0.44 -0.02 0.04 -0.04 2.70 2.24 1gagA1 PHE 1144 H -0.43 0.38 -0.78 -0.55 8.34 6.96 1gagA1 PHE 1144 HA -0.15 0.14 0.15 -0.75 4.62 4.00 1gagA1 PHE 1144 HB2 -0.03 0.25 0.09 -0.04 3.15 3.42 1gagA1 PHE 1144 HB3 -0.07 -0.05 0.12 -0.04 3.06 3.02 1gagA1 PHE 1144 HD2 -0.20 0.00 -0.20 -0.04 7.28 6.84 1gagA1 PHE 1144 HE2 -0.16 -0.00 -0.07 -0.04 7.38 7.11 1gagA1 PHE 1144 HZ -0.04 0.01 -0.06 -0.04 7.32 7.20 1gagA1 THR 1145 H -0.09 -0.08 -0.32 -0.55 8.28 7.24 1gagA1 THR 1145 HA 0.07 0.11 0.50 -0.75 4.39 4.31 1gagA1 THR 1145 HB -0.09 -0.11 0.01 -0.04 4.32 4.09 1gagA1 THR 1145 HG23 0.09 0.04 -0.20 -0.04 1.22 1.10 1gagA1 VAL 1146 H 0.06 0.12 0.19 -0.55 8.24 8.05 1gagA1 VAL 1146 HA -0.01 0.40 0.90 -0.75 4.13 4.67 1gagA1 VAL 1146 HB 0.04 -0.06 0.11 -0.04 2.12 2.16 1gagA1 VAL 1146 HG13 0.03 0.02 -0.11 -0.04 0.97 0.86 1gagA1 VAL 1146 HG23 0.03 0.02 -0.02 -0.04 0.95 0.93 1gagA1 LYS 1147 H -0.00 0.47 0.25 -0.55 8.42 8.59 1gagA1 LYS 1147 HA 0.07 0.30 0.76 -0.75 4.32 4.69 1gagA1 LYS 1147 HB2 -0.02 -0.09 -0.24 -0.04 1.87 1.49 1gagA1 LYS 1147 HB3 0.01 -0.06 -0.65 -0.04 1.79 1.04 1gagA1 LYS 1147 HG2 -0.03 0.08 -0.22 -0.04 1.46 1.25 1gagA1 LYS 1147 HG3 -0.05 -0.07 -0.74 -0.04 1.46 0.56 1gagA1 LYS 1147 HD2 -0.10 -0.11 -0.28 -0.04 1.69 1.16 1gagA1 LYS 1147 HD3 -0.15 0.10 -0.33 -0.04 1.68 1.26 1gagA1 LYS 1147 HE2 -0.48 0.09 -0.05 -0.04 2.99 2.51 1gagA1 LYS 1147 HE3 -0.21 -0.16 -0.14 -0.04 2.99 2.44 1gagA1 ILE 1148 H 0.06 0.60 0.38 -0.55 8.25 8.74 1gagA1 ILE 1148 HA -0.04 0.06 0.64 -0.75 4.18 4.09 1gagA1 ILE 1148 HB 0.20 -0.03 0.10 -0.04 1.89 2.12 1gagA1 ILE 1148 HG12 0.03 0.16 0.23 -0.04 1.49 1.86 1gagA1 ILE 1148 HG13 -0.02 -0.05 -0.03 -0.04 1.21 1.06 1gagA1 ILE 1148 HG23 -0.06 0.03 -0.00 -0.04 0.93 0.87 1gagA1 ILE 1148 HD13 -0.04 0.01 0.02 -0.04 0.88 0.82 1gagA1 GLY 1149 H -0.17 0.49 0.35 -0.55 8.43 8.55 1gagA1 GLY 1149 HA2 -0.24 0.13 0.73 -0.51 4.01 4.12 1gagA1 GLY 1149 HA3 -0.15 -0.04 0.30 -0.51 4.01 3.61 1gagA1 ASP 1150 H -0.21 0.09 0.07 -0.55 8.40 7.81 1gagA1 ASP 1150 HA -0.17 -0.05 0.38 -0.75 4.63 4.04 1gagA1 ASP 1150 HB2 -0.13 0.01 0.04 -0.04 2.71 2.58 1gagA1 ASP 1150 HB3 -0.15 0.16 0.10 -0.04 2.70 2.77 1gagA1 PHE 1151 H -0.05 0.13 -0.04 -0.55 8.34 7.83 1gagA1 PHE 1151 HA -0.35 0.23 0.78 -0.75 4.62 4.54 1gagA1 PHE 1151 HB2 -0.14 0.09 0.07 -0.04 3.15 3.13 1gagA1 PHE 1151 HB3 -0.15 0.03 0.10 -0.04 3.06 3.00 1gagA1 PHE 1151 HD2 -0.09 -0.03 -0.13 -0.04 7.28 6.99 1gagA1 PHE 1151 HE2 0.05 0.02 -0.12 -0.04 7.38 7.28 1gagA1 PHE 1151 HZ 0.01 0.02 -0.22 -0.04 7.32 7.08 1gagA1 GLY 1152 H -0.10 0.10 -0.36 -0.55 8.43 7.52 1gagA1 GLY 1152 HA2 -0.02 0.13 0.43 -0.51 4.01 4.05 1gagA1 GLY 1152 HA3 -0.01 -0.04 0.25 -0.51 4.01 3.71 1gagA1 MET 1153 H -0.11 0.05 -0.14 -0.55 8.47 7.72 1gagA1 MET 1153 HA -0.06 0.18 0.67 -0.75 4.52 4.56 1gagA1 MET 1153 HB2 -0.07 -0.02 -0.02 -0.04 2.15 2.00 1gagA1 MET 1153 HB3 -0.11 0.04 0.01 -0.04 2.03 1.93 1gagA1 MET 1153 HG2 -0.04 0.05 -0.08 -0.04 2.63 2.51 1gagA1 MET 1153 HG3 -0.03 -0.15 -0.13 -0.04 2.56 2.21 1gagA1 MET 1153 HE3 -0.07 0.00 -0.04 -0.04 2.10 1.96 1gagA1 THR 1154 H -0.09 -0.05 -0.49 -0.55 8.28 7.10 1gagA1 THR 1154 HA 0.01 0.19 0.46 -0.75 4.39 4.30 1gagA1 THR 1154 HB -0.01 0.15 -0.02 -0.04 4.32 4.41 1gagA1 THR 1154 HG23 0.02 -0.03 -0.30 -0.04 1.22 0.88 1gagA1 ARG 1155 H 0.18 0.49 0.24 -0.55 8.46 8.82 1gagA1 ARG 1155 HA 0.14 0.11 0.74 -0.75 4.34 4.57 1gagA1 ARG 1155 HB2 0.04 -0.07 -0.05 -0.04 1.90 1.78 1gagA1 ARG 1155 HB3 0.04 0.04 -0.04 -0.04 1.80 1.80 1gagA1 ARG 1155 HG2 -0.03 0.27 -0.68 -0.04 1.67 1.19 1gagA1 ARG 1155 HG3 -0.06 -0.07 -0.14 -0.04 1.67 1.36 1gagA1 ARG 1155 HD2 0.01 -0.06 0.02 -0.04 3.22 3.15 1gagA1 ARG 1155 HD3 0.02 0.14 0.10 -0.04 3.22 3.44 1gagA1 ASP 1156 H 0.11 0.14 0.14 -0.55 8.40 8.24 1gagA1 ASP 1156 HA -0.57 0.22 0.70 -0.75 4.63 4.23 1gagA1 ASP 1156 HB2 -0.06 -0.01 0.12 -0.04 2.71 2.72 1gagA1 ASP 1156 HB3 -0.06 -0.04 0.18 -0.04 2.70 2.73 1gagA1 ILE 1157 H -0.22 0.65 0.25 -0.55 8.25 8.38 1gagA1 ILE 1157 HA -0.03 0.23 0.77 -0.75 4.18 4.39 1gagA1 ILE 1157 HB 0.01 -0.31 0.12 -0.04 1.89 1.66 1gagA1 ILE 1157 HG12 -0.01 0.05 -0.29 -0.04 1.49 1.20 1gagA1 ILE 1157 HG13 -0.05 0.08 0.02 -0.04 1.21 1.22 1gagA1 ILE 1157 HG23 0.05 0.05 -0.28 -0.04 0.93 0.71 1gagA1 ILE 1157 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.82 1gagA1 GLU 1159 HA -0.02 -0.02 0.37 -0.75 4.29 3.87 1gagA1 GLU 1159 HB2 -0.02 -0.03 0.01 -0.04 2.09 2.00 1gagA1 GLU 1159 HB3 -0.02 -0.00 -0.01 -0.04 1.99 1.92 1gagA1 GLU 1159 HG2 -0.04 -0.00 0.10 -0.04 2.34 2.36 1gagA1 GLU 1159 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1gagA1 THR 1160 H -0.02 0.10 -0.64 -0.55 8.28 7.18 1gagA1 THR 1160 HA -0.00 0.24 1.08 -0.75 4.39 4.96 1gagA1 THR 1160 HB 0.01 -0.02 0.11 -0.04 4.32 4.37 1gagA1 THR 1160 HG23 -0.00 -0.00 -0.16 -0.04 1.22 1.01 1gagA1 ASP 1161 H -0.01 0.85 0.22 -0.55 8.40 8.91 1gagA1 ASP 1161 HA 0.00 0.09 0.28 -0.75 4.63 4.26 1gagA1 ASP 1161 HB2 0.01 0.29 0.07 -0.04 2.71 3.04 1gagA1 ASP 1161 HB3 0.02 -0.14 0.13 -0.04 2.70 2.67 1gagA1 ARG 1164 HA 0.12 0.02 0.33 -0.75 4.34 4.06 1gagA1 ARG 1164 HB2 0.04 -0.10 0.03 -0.04 1.90 1.82 1gagA1 ARG 1164 HB3 0.04 -0.08 0.08 -0.04 1.80 1.80 1gagA1 ARG 1164 HG2 0.04 0.21 -0.32 -0.04 1.67 1.56 1gagA1 ARG 1164 HG3 0.02 0.08 -0.11 -0.04 1.67 1.62 1gagA1 ARG 1164 HD2 0.02 -0.07 -0.05 -0.04 3.22 3.08 1gagA1 ARG 1164 HD3 0.01 0.03 -0.03 -0.04 3.22 3.18 1gagA1 LYS 1165 H 0.23 0.48 0.25 -0.55 8.42 8.83 1gagA1 LYS 1165 HA 0.08 -0.06 0.41 -0.75 4.32 4.00 1gagA1 LYS 1165 HB2 0.23 -0.05 0.07 -0.04 1.87 2.09 1gagA1 LYS 1165 HB3 0.17 0.06 0.08 -0.04 1.79 2.06 1gagA1 LYS 1165 HG2 0.06 0.17 -0.43 -0.04 1.46 1.23 1gagA1 LYS 1165 HG3 0.05 -0.16 -0.03 -0.04 1.46 1.28 1gagA1 LYS 1165 HD2 0.07 -0.03 -0.13 -0.04 1.69 1.56 1gagA1 LYS 1165 HD3 0.11 0.02 -0.16 -0.04 1.68 1.61 1gagA1 LYS 1165 HE2 0.03 -0.15 -0.28 -0.04 2.99 2.55 1gagA1 LYS 1165 HE3 0.04 0.13 -0.65 -0.04 2.99 2.47 1gagA1 GLY 1166 H 0.04 -0.02 0.12 -0.55 8.43 8.03 1gagA1 GLY 1166 HA2 0.03 0.17 0.58 -0.51 4.01 4.27 1gagA1 GLY 1166 HA3 0.02 -0.12 0.41 -0.51 4.01 3.81 1gagA1 GLY 1167 H 0.02 -0.00 0.09 -0.55 8.43 8.00 1gagA1 GLY 1167 HA2 0.01 0.10 0.35 -0.51 4.01 3.96 1gagA1 GLY 1167 HA3 0.01 -0.08 0.41 -0.51 4.01 3.85 1gagA1 LYS 1168 H 0.01 0.02 0.15 -0.55 8.42 8.04 1gagA1 LYS 1168 HA 0.02 0.19 0.59 -0.75 4.32 4.37 1gagA1 GLY 1169 H 0.03 0.25 0.14 -0.55 8.43 8.30 1gagA1 GLY 1169 HA2 0.02 -0.03 0.37 -0.51 4.01 3.87 1gagA1 GLY 1169 HA3 0.03 0.15 0.23 -0.51 4.01 3.91 1gagA1 LEU 1170 H 0.02 0.11 0.08 -0.55 8.37 8.04 1gagA1 LEU 1170 HA 0.04 0.03 0.51 -0.75 4.35 4.17 1gagA1 LEU 1170 HB2 0.03 -0.01 0.16 -0.04 1.64 1.78 1gagA1 LEU 1170 HB3 0.03 0.03 -0.03 -0.04 1.64 1.63 1gagA1 LEU 1170 HG 0.02 -0.03 0.03 -0.04 1.64 1.62 1gagA1 LEU 1170 HD13 0.03 -0.00 -0.00 -0.04 0.93 0.92 1gagA1 LEU 1170 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 1gagA1 LEU 1171 H 0.06 0.16 0.28 -0.55 8.37 8.32 1gagA1 LEU 1171 HA 0.08 0.28 0.91 -0.75 4.35 4.86 1gagA1 LEU 1171 HB2 0.10 -0.08 0.03 -0.04 1.64 1.64 1gagA1 LEU 1171 HB3 0.17 0.05 -0.06 -0.04 1.64 1.76 1gagA1 LEU 1171 HG 0.08 0.24 -0.24 -0.04 1.64 1.67 1gagA1 LEU 1171 HD13 0.13 0.01 -0.06 -0.04 0.93 0.97 1gagA1 LEU 1171 HD23 0.11 0.05 -0.27 -0.04 0.89 0.74 1gagA1 PRO 1172 HA 0.17 0.06 0.48 -0.51 4.44 4.64 1gagA1 PRO 1172 HB2 0.12 -0.02 0.08 -0.04 2.28 2.43 1gagA1 PRO 1172 HB3 -0.04 0.02 0.02 -0.04 2.02 1.98 1gagA1 PRO 1172 HG2 0.21 0.04 0.01 -0.04 2.03 2.24 1gagA1 PRO 1172 HG3 0.07 0.09 0.08 -0.04 2.03 2.23 1gagA1 PRO 1172 HD2 0.14 0.17 0.11 -0.04 3.68 4.06 1gagA1 PRO 1172 HD3 0.06 0.17 0.12 -0.04 3.65 3.95 1gagA1 VAL 1173 H 0.15 0.51 0.02 -0.55 8.24 8.36 1gagA1 VAL 1173 HA 0.09 0.08 0.24 -0.75 4.13 3.79 1gagA1 VAL 1173 HB 0.08 -0.10 0.15 -0.04 2.12 2.20 1gagA1 VAL 1173 HG13 -0.05 0.05 -0.16 -0.04 0.97 0.77 1gagA1 VAL 1173 HG23 0.04 0.06 0.07 -0.04 0.95 1.08 1gagA1 ARG 1174 H 0.26 0.06 -0.15 -0.55 8.46 8.08 1gagA1 ARG 1174 HA -0.12 0.08 0.28 -0.75 4.34 3.83 1gagA1 ARG 1174 HB2 -0.45 -0.03 -0.02 -0.04 1.90 1.37 1gagA1 ARG 1174 HB3 -0.56 0.03 0.08 -0.04 1.80 1.31 1gagA1 ARG 1174 HG2 -0.06 0.03 -0.05 -0.04 1.67 1.55 1gagA1 ARG 1174 HG3 0.07 -0.13 0.02 -0.04 1.67 1.59 1gagA1 ARG 1174 HD2 0.00 -0.06 -0.00 -0.04 3.22 3.12 1gagA1 ARG 1174 HD3 -0.07 0.33 -0.01 -0.04 3.22 3.43 1gagA1 TRP 1175 H 0.48 0.44 -0.63 -0.55 7.97 7.71 1gagA1 TRP 1175 HA 0.26 0.16 0.87 -0.75 4.62 5.17 1gagA1 TRP 1175 HB2 0.14 0.10 -0.02 -0.04 3.23 3.41 1gagA1 TRP 1175 HB3 0.20 -0.01 0.08 -0.04 3.23 3.47 1gagA1 TRP 1175 HD1 0.17 0.15 0.11 -0.04 7.22 7.61 1gagA1 TRP 1175 HE1 0.13 -0.15 -0.00 -0.04 10.20 10.14 1gagA1 TRP 1175 HE3 0.09 0.03 -0.26 -0.04 7.59 7.41 1gagA1 TRP 1175 HZ2 0.11 -0.02 -0.01 -0.04 7.44 7.48 1gagA1 TRP 1175 HZ3 0.07 -0.05 -0.07 -0.04 7.13 7.03 1gagA1 TRP 1175 HH2 0.08 0.02 -0.03 -0.04 7.19 7.22 1gagA1 MET 1176 H 0.17 0.46 0.03 -0.55 8.47 8.59 1gagA1 MET 1176 HA 0.11 0.08 0.68 -0.75 4.52 4.63 1gagA1 MET 1176 HB2 -0.02 0.06 0.04 -0.04 2.15 2.19 1gagA1 MET 1176 HB3 -0.12 0.02 -0.07 -0.04 2.03 1.81 1gagA1 MET 1176 HG2 0.23 0.01 -0.11 -0.04 2.63 2.72 1gagA1 MET 1176 HG3 0.22 0.05 -0.30 -0.04 2.56 2.49 1gagA1 MET 1176 HE3 0.08 0.02 -0.21 -0.04 2.10 1.95 1gagA1 ALA 1177 H -0.27 0.03 0.18 -0.55 8.40 7.79 1gagA1 ALA 1177 HA -2.02 0.27 0.52 -0.75 4.34 2.34 1gagA1 ALA 1177 HB3 -0.31 0.00 0.20 -0.04 1.41 1.25 1gagA1 PRO 1178 HA -0.41 0.08 0.44 -0.51 4.44 4.03 1gagA1 PRO 1178 HB2 -0.66 0.04 0.02 -0.04 2.28 1.64 1gagA1 PRO 1178 HB3 -0.37 0.15 -0.05 -0.04 2.02 1.72 1gagA1 PRO 1178 HG2 -0.77 0.01 0.19 -0.04 2.03 1.42 1gagA1 PRO 1178 HG3 -0.64 0.16 0.09 -0.04 2.03 1.59 1gagA1 PRO 1178 HD2 -1.44 0.11 0.25 -0.04 3.68 2.55 1gagA1 PRO 1178 HD3 -1.89 0.25 0.13 -0.04 3.65 2.09 1gagA1 GLU 1179 H -0.44 0.22 -0.03 -0.55 8.60 7.80 1gagA1 GLU 1179 HA -0.23 0.10 0.49 -0.75 4.29 3.90 1gagA1 GLU 1179 HB2 -0.17 0.02 0.08 -0.04 2.09 1.98 1gagA1 GLU 1179 HB3 -0.25 0.09 0.14 -0.04 1.99 1.93 1gagA1 GLU 1179 HG2 -0.23 0.11 -0.17 -0.04 2.34 2.01 1gagA1 GLU 1179 HG3 -0.14 0.00 -0.04 -0.04 2.34 2.12 1gagA1 SER 1180 H -0.36 0.04 -0.36 -0.55 8.46 7.23 1gagA1 SER 1180 HA -0.47 0.06 0.47 -0.75 4.49 3.79 1gagA1 SER 1180 HB2 -0.39 0.05 0.10 -0.04 3.95 3.66 1gagA1 SER 1180 HB3 -0.85 0.00 -0.05 -0.04 3.93 2.99 1gagA1 LEU 1181 H -0.29 0.40 -0.23 -0.55 8.37 7.69 1gagA1 LEU 1181 HA -0.13 0.02 0.44 -0.75 4.35 3.94 1gagA1 LEU 1181 HB2 -0.20 0.09 0.15 -0.04 1.64 1.64 1gagA1 LEU 1181 HB3 -0.12 -0.04 0.01 -0.04 1.64 1.44 1gagA1 LEU 1181 HG -0.24 0.13 -0.15 -0.04 1.64 1.35 1gagA1 LEU 1181 HD13 -0.22 0.00 -0.10 -0.04 0.93 0.57 1gagA1 LEU 1181 HD23 -0.07 -0.03 -0.03 -0.04 0.89 0.72 1gagA1 LYS 1182 H -0.18 0.60 -0.00 -0.55 8.42 8.29 1gagA1 LYS 1182 HA -0.07 0.05 0.49 -0.75 4.32 4.04 1gagA1 LYS 1182 HB2 -0.09 0.04 0.15 -0.04 1.87 1.93 1gagA1 LYS 1182 HB3 -0.11 -0.08 0.20 -0.04 1.79 1.77 1gagA1 LYS 1182 HG2 -0.04 0.03 -0.17 -0.04 1.46 1.23 1gagA1 LYS 1182 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.40 1gagA1 LYS 1182 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1gagA1 LYS 1182 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 1gagA1 LYS 1182 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1gagA1 LYS 1182 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1gagA1 ASP 1183 H -0.13 0.50 0.11 -0.55 8.40 8.34 1gagA1 ASP 1183 HA -0.05 0.24 0.91 -0.75 4.63 4.97 1gagA1 ASP 1183 HB2 -0.08 -0.04 0.06 -0.04 2.71 2.61 1gagA1 ASP 1183 HB3 -0.04 0.01 0.14 -0.04 2.70 2.76 1gagA1 GLY 1184 H -0.14 0.29 -0.34 -0.55 8.43 7.69 1gagA1 GLY 1184 HA2 -0.12 0.17 0.35 -0.51 4.01 3.89 1gagA1 GLY 1184 HA3 -0.01 0.12 0.41 -0.51 4.01 4.02 1gagA1 VAL 1185 H -0.23 0.11 -0.22 -0.55 8.24 7.35 1gagA1 VAL 1185 HA -0.01 0.21 0.77 -0.75 4.13 4.35 1gagA1 VAL 1185 HB -0.14 -0.09 -0.10 -0.04 2.12 1.76 1gagA1 VAL 1185 HG13 -0.03 -0.02 -0.26 -0.04 0.97 0.62 1gagA1 VAL 1185 HG23 -0.04 0.06 -0.12 -0.04 0.95 0.81 1gagA1 PHE 1186 H 0.19 0.36 0.25 -0.55 8.34 8.58 1gagA1 PHE 1186 HA 0.03 0.03 1.01 -0.75 4.62 4.94 1gagA1 PHE 1186 HB2 0.05 0.11 0.04 -0.04 3.15 3.30 1gagA1 PHE 1186 HB3 0.07 -0.07 -0.07 -0.04 3.06 2.95 1gagA1 PHE 1186 HD2 0.05 -0.02 -0.06 -0.04 7.28 7.20 1gagA1 PHE 1186 HE2 0.04 0.03 -0.08 -0.04 7.38 7.33 1gagA1 PHE 1186 HZ 0.02 -0.02 -0.12 -0.04 7.32 7.17 1gagA1 THR 1187 H 0.13 0.02 0.22 -0.55 8.28 8.10 1gagA1 THR 1187 HA 0.11 0.45 0.92 -0.75 4.39 5.12 1gagA1 THR 1187 HB 0.06 -0.03 0.23 -0.04 4.32 4.54 1gagA1 THR 1187 HG23 0.03 0.09 -0.13 -0.04 1.22 1.17 1gagA1 THR 1188 H 0.09 0.37 0.20 -0.55 8.28 8.40 1gagA1 THR 1188 HA 0.21 0.07 0.60 -0.75 4.39 4.51 1gagA1 THR 1188 HB 0.13 0.12 0.14 -0.04 4.32 4.67 1gagA1 THR 1188 HG23 0.06 0.04 -0.00 -0.04 1.22 1.28 1gagA1 SER 1189 H 0.08 0.05 -0.21 -0.55 8.46 7.83 1gagA1 SER 1189 HA 0.02 0.25 0.51 -0.75 4.49 4.52 1gagA1 SER 1189 HB2 0.04 -0.11 0.02 -0.04 3.95 3.87 1gagA1 SER 1189 HB3 0.05 0.21 0.08 -0.04 3.93 4.23 1gagA1 SER 1190 H 0.11 0.04 -0.17 -0.55 8.46 7.90 1gagA1 SER 1190 HA 0.15 0.16 0.60 -0.75 4.49 4.64 1gagA1 SER 1190 HB2 0.00 -0.03 0.20 -0.04 3.95 4.08 1gagA1 SER 1190 HB3 -0.01 0.00 0.20 -0.04 3.93 4.08 1gagA1 ASP 1191 H 0.23 0.30 -0.23 -0.55 8.40 8.15 1gagA1 ASP 1191 HA 0.33 0.00 0.42 -0.75 4.63 4.63 1gagA1 ASP 1191 HB2 0.33 0.09 0.23 -0.04 2.71 3.32 1gagA1 ASP 1191 HB3 0.51 0.03 0.02 -0.04 2.70 3.22 1gagA1 MET 1192 H 0.15 0.26 -0.47 -0.55 8.47 7.85 1gagA1 MET 1192 HA -0.03 -0.05 0.43 -0.75 4.52 4.11 1gagA1 MET 1192 HB2 -0.26 0.03 0.18 -0.04 2.15 2.06 1gagA1 MET 1192 HB3 0.03 0.23 0.18 -0.04 2.03 2.43 1gagA1 MET 1192 HG2 -0.17 0.34 -0.01 -0.04 2.63 2.75 1gagA1 MET 1192 HG3 -0.04 -0.02 -0.07 -0.04 2.56 2.39 1gagA1 MET 1192 HE3 -1.31 0.06 -0.30 -0.04 2.10 0.51 1gagA1 TRP 1193 H 0.42 0.30 -0.21 -0.55 7.97 7.93 1gagA1 TRP 1193 HA 0.33 0.18 0.42 -0.75 4.62 4.79 1gagA1 TRP 1193 HB2 0.15 0.08 0.20 -0.04 3.23 3.62 1gagA1 TRP 1193 HB3 0.17 0.10 0.22 -0.04 3.23 3.68 1gagA1 TRP 1193 HD1 0.21 0.14 -0.65 -0.04 7.22 6.87 1gagA1 TRP 1193 HE1 -0.11 -0.02 -0.27 -0.04 10.20 9.75 1gagA1 TRP 1193 HE3 0.13 0.12 0.04 -0.04 7.59 7.84 1gagA1 TRP 1193 HZ2 -0.26 -0.04 -0.01 -0.04 7.44 7.09 1gagA1 TRP 1193 HZ3 0.10 0.11 -0.27 -0.04 7.13 7.02 1gagA1 TRP 1193 HH2 0.02 0.18 0.01 -0.04 7.19 7.36 1gagA1 SER 1194 H 0.53 0.34 -0.17 -0.55 8.46 8.62 1gagA1 SER 1194 HA 0.60 0.11 0.48 -0.75 4.49 4.91 1gagA1 SER 1194 HB2 0.39 0.01 0.17 -0.04 3.95 4.49 1gagA1 SER 1194 HB3 0.40 0.14 0.11 -0.04 3.93 4.54 1gagA1 PHE 1195 H 0.50 0.44 -0.31 -0.55 8.34 8.41 1gagA1 PHE 1195 HA 0.22 -0.06 0.33 -0.75 4.62 4.36 1gagA1 PHE 1195 HB2 0.46 -0.01 0.10 -0.04 3.15 3.66 1gagA1 PHE 1195 HB3 0.15 0.34 0.19 -0.04 3.06 3.70 1gagA1 PHE 1195 HD2 0.09 0.04 -0.10 -0.04 7.28 7.27 1gagA1 PHE 1195 HE2 0.03 -0.00 -0.05 -0.04 7.38 7.32 1gagA1 PHE 1195 HZ 0.04 -0.00 -0.05 -0.04 7.32 7.27 1gagA1 GLY 1196 H 0.18 0.56 -0.17 -0.55 8.43 8.45 1gagA1 GLY 1196 HA2 -0.38 -0.05 0.33 -0.51 4.01 3.41 1gagA1 GLY 1196 HA3 -0.48 0.15 0.29 -0.51 4.01 3.46 1gagA1 VAL 1197 H 0.38 0.50 -0.20 -0.55 8.24 8.36 1gagA1 VAL 1197 HA 0.40 -0.00 0.44 -0.75 4.13 4.21 1gagA1 VAL 1197 HB 0.32 0.16 0.17 -0.04 2.12 2.73 1gagA1 VAL 1197 HG13 -0.49 -0.03 0.02 -0.04 0.97 0.43 1gagA1 VAL 1197 HG23 0.07 0.07 0.07 -0.04 0.95 1.12 1gagA1 VAL 1198 H 0.20 0.61 -0.26 -0.55 8.24 8.24 1gagA1 VAL 1198 HA 0.28 -0.11 0.48 -0.75 4.13 4.02 1gagA1 VAL 1198 HB -0.03 0.23 0.12 -0.04 2.12 2.40 1gagA1 VAL 1198 HG13 0.06 -0.05 -0.17 -0.04 0.97 0.77 1gagA1 VAL 1198 HG23 0.25 0.02 -0.20 -0.04 0.95 0.98 1gagA1 LEU 1199 H -0.18 0.61 -0.11 -0.55 8.37 8.15 1gagA1 LEU 1199 HA -0.16 -0.03 0.40 -0.75 4.35 3.81 1gagA1 LEU 1199 HB2 -0.23 0.24 0.16 -0.04 1.64 1.78 1gagA1 LEU 1199 HB3 -0.19 -0.06 -0.01 -0.04 1.64 1.34 1gagA1 LEU 1199 HG -0.91 0.15 -0.10 -0.04 1.64 0.74 1gagA1 LEU 1199 HD13 -0.25 -0.00 -0.08 -0.04 0.93 0.55 1gagA1 LEU 1199 HD23 -0.41 -0.03 -0.03 -0.04 0.89 0.37 1gagA1 TRP 1200 H 0.28 0.57 -0.18 -0.55 7.97 8.10 1gagA1 TRP 1200 HA 0.00 0.01 0.37 -0.75 4.62 4.26 1gagA1 TRP 1200 HB2 0.30 0.05 0.09 -0.04 3.23 3.63 1gagA1 TRP 1200 HB3 0.11 0.15 0.18 -0.04 3.23 3.64 1gagA1 TRP 1200 HD1 0.26 0.09 -0.01 -0.04 7.22 7.52 1gagA1 TRP 1200 HE1 -0.02 0.08 -0.04 -0.04 10.20 10.17 1gagA1 TRP 1200 HE3 -0.02 0.11 -0.42 -0.04 7.59 7.21 1gagA1 TRP 1200 HZ2 -0.11 -0.03 -0.06 -0.04 7.44 7.19 1gagA1 TRP 1200 HZ3 -0.05 0.25 -0.39 -0.04 7.13 6.90 1gagA1 TRP 1200 HH2 -0.09 0.08 -0.47 -0.04 7.19 6.67 1gagA1 GLU 1201 H 0.41 0.62 -0.12 -0.55 8.60 8.96 1gagA1 GLU 1201 HA 0.31 0.02 0.38 -0.75 4.29 4.24 1gagA1 GLU 1201 HB2 0.30 0.09 0.24 -0.04 2.09 2.67 1gagA1 GLU 1201 HB3 0.23 -0.09 0.00 -0.04 1.99 2.09 1gagA1 GLU 1201 HG2 0.44 0.10 0.04 -0.04 2.34 2.89 1gagA1 GLU 1201 HG3 0.48 0.13 0.05 -0.04 2.34 2.96 1gagA1 ILE 1202 H 0.06 0.62 -0.25 -0.55 8.25 8.13 1gagA1 ILE 1202 HA 0.00 -0.02 0.42 -0.75 4.18 3.83 1gagA1 ILE 1202 HB -0.04 0.20 0.21 -0.04 1.89 2.21 1gagA1 ILE 1202 HG12 0.03 -0.07 0.01 -0.04 1.49 1.42 1gagA1 ILE 1202 HG13 0.04 0.14 0.08 -0.04 1.21 1.43 1gagA1 ILE 1202 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.74 1gagA1 ILE 1202 HD13 -0.04 -0.04 -0.11 -0.04 0.88 0.65 1gagA1 THR 1203 H -0.13 0.58 -0.06 -0.55 8.28 8.13 1gagA1 THR 1203 HA -0.13 0.09 0.52 -0.75 4.39 4.12 1gagA1 THR 1203 HB -0.17 -0.01 0.14 -0.04 4.32 4.23 1gagA1 THR 1203 HG23 -0.10 0.01 0.02 -0.04 1.22 1.10 1gagA1 SER 1204 H -0.28 0.27 -0.60 -0.55 8.46 7.31 1gagA1 SER 1204 HA -0.29 0.20 0.86 -0.75 4.49 4.51 1gagA1 SER 1204 HB2 -0.51 -0.09 0.14 -0.04 3.95 3.44 1gagA1 SER 1204 HB3 -0.91 -0.01 -0.05 -0.04 3.93 2.92 1gagA1 LEU 1205 H -0.13 0.33 -0.13 -0.55 8.37 7.89 1gagA1 LEU 1205 HA -0.06 0.05 0.32 -0.75 4.35 3.90 1gagA1 LEU 1205 HB2 -0.08 0.10 -0.05 -0.04 1.64 1.57 1gagA1 LEU 1205 HB3 -0.06 0.05 0.10 -0.04 1.64 1.69 1gagA1 LEU 1205 HG -0.10 -0.04 -0.26 -0.04 1.64 1.20 1gagA1 LEU 1205 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.74 1gagA1 LEU 1205 HD23 -0.09 0.05 0.07 -0.04 0.89 0.89 1gagA1 ALA 1206 H -0.04 0.78 -0.00 -0.55 8.40 8.60 1gagA1 ALA 1206 HA 0.13 -0.06 0.33 -0.75 4.34 4.00 1gagA1 ALA 1206 HB3 0.09 0.02 0.06 -0.04 1.41 1.53 1gagA1 GLU 1207 H -0.05 0.08 -0.18 -0.55 8.60 7.90 1gagA1 GLU 1207 HA 0.09 0.10 0.50 -0.75 4.29 4.22 1gagA1 GLU 1207 HB2 0.06 -0.03 -0.07 -0.04 2.09 2.01 1gagA1 GLU 1207 HB3 0.09 -0.10 0.12 -0.04 1.99 2.06 1gagA1 GLU 1207 HG2 -0.06 0.17 -0.05 -0.04 2.34 2.35 1gagA1 GLU 1207 HG3 -0.21 -0.02 0.09 -0.04 2.34 2.16 1gagA1 GLN 1208 H 0.16 0.08 0.11 -0.55 8.47 8.28 1gagA1 GLN 1208 HA 0.18 0.18 0.61 -0.75 4.36 4.57 1gagA1 GLN 1208 HB2 0.11 0.01 0.07 -0.04 2.15 2.30 1gagA1 GLN 1208 HB3 0.09 -0.09 0.12 -0.04 2.02 2.10 1gagA1 GLN 1208 HG2 0.07 -0.10 -0.05 -0.04 2.40 2.28 1gagA1 GLN 1208 HG3 0.03 0.27 -0.30 -0.04 2.39 2.35 1gagA1 GLN 1208 HE21 0.21 -0.06 -0.01 -0.04 6.97 7.07 1gagA1 GLN 1208 HE22 0.10 -0.02 -0.02 -0.04 7.69 7.71 1gagA1 PRO 1209 HA -1.24 0.02 0.44 -0.51 4.44 3.15 1gagA1 PRO 1209 HB2 -0.62 0.00 0.04 -0.04 2.28 1.66 1gagA1 PRO 1209 HB3 -1.21 0.07 0.09 -0.04 2.02 0.92 1gagA1 PRO 1209 HG2 -1.00 0.02 0.04 -0.04 2.03 1.05 1gagA1 PRO 1209 HG3 -0.37 0.08 0.02 -0.04 2.03 1.71 1gagA1 PRO 1209 HD2 -0.23 0.01 0.17 -0.04 3.68 3.60 1gagA1 PRO 1209 HD3 0.12 0.32 0.28 -0.04 3.65 4.33 1gagA1 TYR 1210 H -0.84 0.13 0.14 -0.55 8.29 7.17 1gagA1 TYR 1210 HA -0.19 0.04 0.25 -0.75 4.56 3.90 1gagA1 TYR 1210 HB2 -0.18 0.15 0.02 -0.04 3.06 3.00 1gagA1 TYR 1210 HB3 -0.17 -0.05 0.07 -0.04 2.98 2.78 1gagA1 TYR 1210 HD2 -0.27 0.04 -0.24 -0.04 7.15 6.64 1gagA1 TYR 1210 HE2 -0.13 0.14 -0.13 -0.04 6.85 6.69 1gagA1 GLN 1211 H -0.03 0.18 -0.23 -0.55 8.47 7.85 1gagA1 GLN 1211 HA 0.03 -0.03 0.30 -0.75 4.36 3.90 1gagA1 GLN 1211 HB2 0.09 0.20 0.13 -0.04 2.15 2.53 1gagA1 GLN 1211 HB3 0.06 -0.04 0.13 -0.04 2.02 2.13 1gagA1 GLN 1211 HG2 0.05 -0.01 0.01 -0.04 2.40 2.42 1gagA1 GLN 1211 HG3 0.03 0.00 -0.20 -0.04 2.39 2.18 1gagA1 GLN 1211 HE21 0.05 -0.01 0.02 -0.04 6.97 6.99 1gagA1 GLN 1211 HE22 0.06 -0.00 0.04 -0.04 7.69 7.74 1gagA1 GLY 1212 H 0.02 0.10 0.21 -0.55 8.43 8.21 1gagA1 GLY 1212 HA2 0.00 -0.04 0.31 -0.51 4.01 3.77 1gagA1 GLY 1212 HA3 -0.01 0.20 0.82 -0.51 4.01 4.51 1gagA1 LEU 1213 H -0.00 0.55 0.14 -0.55 8.37 8.51 1gagA1 LEU 1213 HA -0.04 0.11 0.95 -0.75 4.35 4.62 1gagA1 LEU 1213 HB2 -0.04 0.14 0.05 -0.04 1.64 1.75 1gagA1 LEU 1213 HB3 -0.08 -0.10 -0.06 -0.04 1.64 1.35 1gagA1 LEU 1213 HG -0.09 0.03 -0.38 -0.04 1.64 1.16 1gagA1 LEU 1213 HD13 -0.26 -0.01 -0.14 -0.04 0.93 0.49 1gagA1 LEU 1213 HD23 -0.10 0.03 -0.02 -0.04 0.89 0.76 1gagA1 SER 1214 H -0.03 0.14 0.14 -0.55 8.46 8.17 1gagA1 SER 1214 HA 0.00 0.15 0.49 -0.75 4.49 4.38 1gagA1 SER 1214 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.04 1gagA1 SER 1214 HB3 -0.01 0.13 0.13 -0.04 3.93 4.14 1gagA1 ASN 1215 H 0.01 0.20 0.19 -0.55 8.53 8.38 1gagA1 ASN 1215 HA -0.02 0.10 0.36 -0.75 4.76 4.45 1gagA1 ASN 1215 HB2 0.01 -0.02 0.13 -0.04 2.88 2.96 1gagA1 ASN 1215 HB3 0.02 0.05 0.06 -0.04 2.79 2.88 1gagA1 ASN 1215 HD21 0.06 0.05 0.06 -0.04 7.03 7.16 1gagA1 ASN 1215 HD22 0.04 -0.00 0.09 -0.04 7.74 7.82 1gagA1 GLU 1216 H -0.01 0.04 -0.28 -0.55 8.60 7.81 1gagA1 GLU 1216 HA -0.02 0.13 0.43 -0.75 4.29 4.07 1gagA1 GLU 1216 HB2 -0.01 -0.04 0.02 -0.04 2.09 2.01 1gagA1 GLU 1216 HB3 -0.01 0.08 0.01 -0.04 1.99 2.03 1gagA1 GLU 1216 HG2 -0.00 0.06 0.01 -0.04 2.34 2.36 1gagA1 GLU 1216 HG3 -0.00 -0.09 0.04 -0.04 2.34 2.25 1gagA1 GLN 1217 H -0.03 0.11 -0.28 -0.55 8.47 7.72 1gagA1 GLN 1217 HA -0.03 0.08 0.44 -0.75 4.36 4.10 1gagA1 GLN 1217 HB2 -0.06 0.10 0.11 -0.04 2.15 2.27 1gagA1 GLN 1217 HB3 -0.07 0.05 -0.02 -0.04 2.02 1.94 1gagA1 GLN 1217 HG2 -0.03 0.07 0.04 -0.04 2.40 2.43 1gagA1 GLN 1217 HG3 -0.03 -0.09 0.05 -0.04 2.39 2.28 1gagA1 GLN 1217 HE21 -0.04 0.09 0.07 -0.04 6.97 7.05 1gagA1 GLN 1217 HE22 -0.04 0.02 0.03 -0.04 7.69 7.67 1gagA1 VAL 1218 H -0.10 0.47 -0.18 -0.55 8.24 7.88 1gagA1 VAL 1218 HA -0.19 0.03 0.29 -0.75 4.13 3.51 1gagA1 VAL 1218 HB -0.21 0.02 0.01 -0.04 2.12 1.90 1gagA1 VAL 1218 HG13 -0.77 0.00 -0.25 -0.04 0.97 -0.09 1gagA1 VAL 1218 HG23 -0.28 0.02 -0.14 -0.04 0.95 0.51 1gagA1 LEU 1219 H -0.09 0.48 -0.19 -0.55 8.37 8.02 1gagA1 LEU 1219 HA -0.11 0.03 0.31 -0.75 4.35 3.83 1gagA1 LEU 1219 HB2 -0.05 -0.02 0.11 -0.04 1.64 1.64 1gagA1 LEU 1219 HB3 -0.04 0.11 0.14 -0.04 1.64 1.81 1gagA1 LEU 1219 HG -0.04 0.02 -0.27 -0.04 1.64 1.31 1gagA1 LEU 1219 HD13 -0.07 0.01 -0.00 -0.04 0.93 0.83 1gagA1 LEU 1219 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1gagA1 LYS 1220 H -0.03 0.36 -0.29 -0.55 8.42 7.91 1gagA1 LYS 1220 HA -0.02 0.05 0.44 -0.75 4.32 4.04 1gagA1 LYS 1220 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.90 1gagA1 LYS 1220 HB3 0.01 0.08 0.15 -0.04 1.79 1.99 1gagA1 LYS 1220 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.35 1gagA1 LYS 1220 HG3 0.03 0.01 -0.22 -0.04 1.46 1.25 1gagA1 LYS 1220 HD2 -0.01 0.01 0.07 -0.04 1.69 1.72 1gagA1 LYS 1220 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1gagA1 LYS 1220 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1gagA1 LYS 1220 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 1gagA1 PHE 1221 H 0.10 0.55 -0.08 -0.55 8.34 8.36 1gagA1 PHE 1221 HA -0.06 0.00 0.36 -0.75 4.62 4.17 1gagA1 PHE 1221 HB2 -0.09 -0.01 0.06 -0.04 3.15 3.07 1gagA1 PHE 1221 HB3 -0.18 0.05 0.14 -0.04 3.06 3.03 1gagA1 PHE 1221 HD2 -0.10 0.01 -0.09 -0.04 7.28 7.06 1gagA1 PHE 1221 HE2 0.01 0.02 -0.11 -0.04 7.38 7.27 1gagA1 PHE 1221 HZ -0.12 0.07 0.03 -0.04 7.32 7.26 1gagA1 VAL 1222 H -0.09 0.82 -0.06 -0.55 8.24 8.35 1gagA1 VAL 1222 HA -0.27 0.15 0.41 -0.75 4.13 3.67 1gagA1 VAL 1222 HB -0.18 0.05 0.05 -0.04 2.12 1.99 1gagA1 VAL 1222 HG13 -0.33 0.03 -0.23 -0.04 0.97 0.40 1gagA1 VAL 1222 HG23 -0.08 0.02 -0.10 -0.04 0.95 0.75 1gagA1 MET 1223 H -0.10 0.47 -0.08 -0.55 8.47 8.21 1gagA1 MET 1223 HA -0.00 -0.04 0.41 -0.75 4.52 4.14 1gagA1 MET 1223 HB2 -0.04 0.16 0.15 -0.04 2.15 2.37 1gagA1 MET 1223 HB3 -0.01 -0.06 0.08 -0.04 2.03 2.00 1gagA1 MET 1223 HG2 -0.10 -0.03 0.11 -0.04 2.63 2.57 1gagA1 MET 1223 HG3 -0.12 0.02 0.12 -0.04 2.56 2.53 1gagA1 MET 1223 HE3 -0.03 -0.01 0.01 -0.04 2.10 2.03 1gagA1 ASP 1224 H -0.09 0.26 -0.80 -0.55 8.40 7.22 1gagA1 ASP 1224 HA -0.05 0.09 0.72 -0.75 4.63 4.64 1gagA1 ASP 1224 HB2 -0.08 0.13 0.12 -0.04 2.71 2.84 1gagA1 ASP 1224 HB3 -0.07 -0.08 0.15 -0.04 2.70 2.65 1gagA1 GLY 1225 H 0.05 0.67 -0.21 -0.55 8.43 8.40 1gagA1 GLY 1225 HA2 0.20 -0.02 0.34 -0.51 4.01 4.02 1gagA1 GLY 1225 HA3 -0.13 0.05 0.76 -0.51 4.01 4.18 1gagA1 GLY 1226 H -0.46 0.38 0.11 -0.55 8.43 7.91 1gagA1 GLY 1226 HA2 -0.70 0.02 0.41 -0.51 4.01 3.24 1gagA1 GLY 1226 HA3 -2.11 -0.02 0.20 -0.51 4.01 1.57 1gagA1 TYR 1227 H -0.31 0.22 0.17 -0.55 8.29 7.83 1gagA1 TYR 1227 HA -0.07 0.03 0.33 -0.75 4.56 4.09 1gagA1 TYR 1227 HB2 -0.64 -0.08 0.12 -0.04 3.06 2.41 1gagA1 TYR 1227 HB3 -0.13 0.23 0.07 -0.04 2.98 3.12 1gagA1 TYR 1227 HD2 0.11 0.24 -0.29 -0.04 7.15 7.18 1gagA1 TYR 1227 HE2 0.12 -0.04 -0.04 -0.04 6.85 6.85 1gagA1 LEU 1228 H -0.87 0.14 0.10 -0.55 8.37 7.18 1gagA1 LEU 1228 HA -0.26 -0.01 0.48 -0.75 4.35 3.81 1gagA1 LEU 1228 HB2 -0.62 0.06 0.03 -0.04 1.64 1.06 1gagA1 LEU 1228 HB3 -0.71 0.02 0.10 -0.04 1.64 1.01 1gagA1 LEU 1228 HG -1.17 -0.01 0.06 -0.04 1.64 0.48 1gagA1 LEU 1228 HD13 -1.52 0.02 0.02 -0.04 0.93 -0.58 1gagA1 LEU 1228 HD23 -1.96 -0.00 0.01 -0.04 0.89 -1.10 1gagA1 ASP 1229 H 0.13 0.01 0.13 -0.55 8.40 8.13 1gagA1 ASP 1229 HA 0.25 0.14 0.54 -0.75 4.63 4.80 1gagA1 ASP 1229 HB2 0.18 -0.04 -0.02 -0.04 2.71 2.79 1gagA1 ASP 1229 HB3 0.14 0.03 0.06 -0.04 2.70 2.89 1gagA1 GLN 1230 H 0.17 0.10 0.09 -0.55 8.47 8.29 1gagA1 GLN 1230 HA 0.19 0.16 0.59 -0.75 4.36 4.55 1gagA1 GLN 1230 HB2 0.05 -0.05 0.10 -0.04 2.15 2.21 1gagA1 GLN 1230 HB3 0.03 0.04 0.03 -0.04 2.02 2.08 1gagA1 GLN 1230 HG2 0.12 -0.05 0.05 -0.04 2.40 2.49 1gagA1 GLN 1230 HG3 0.06 -0.01 -0.00 -0.04 2.39 2.39 1gagA1 GLN 1230 HE21 0.43 0.14 -0.21 -0.04 6.97 7.30 1gagA1 GLN 1230 HE22 0.28 -0.07 -0.07 -0.04 7.69 7.79 1gagA1 PRO 1231 HA -0.14 -0.03 0.37 -0.51 4.44 4.13 1gagA1 PRO 1231 HB2 -0.30 0.16 -0.11 -0.04 2.28 1.99 1gagA1 PRO 1231 HB3 -0.44 0.01 0.01 -0.04 2.02 1.56 1gagA1 PRO 1231 HG2 -0.95 0.11 -0.07 -0.04 2.03 1.08 1gagA1 PRO 1231 HG3 -1.37 -0.00 -0.03 -0.04 2.03 0.59 1gagA1 PRO 1231 HD2 -0.17 0.04 0.13 -0.04 3.68 3.63 1gagA1 PRO 1231 HD3 -0.03 0.26 0.23 -0.04 3.65 4.08 1gagA1 ASP 1232 H -0.10 0.06 0.14 -0.55 8.40 7.95 1gagA1 ASP 1232 HA -0.04 -0.02 0.39 -0.75 4.63 4.20 1gagA1 ASP 1232 HB2 -0.07 0.04 0.12 -0.04 2.71 2.75 1gagA1 ASP 1232 HB3 -0.04 -0.00 0.02 -0.04 2.70 2.64 1gagA1 ASN 1233 H -0.03 0.07 0.17 -0.55 8.53 8.19 1gagA1 ASN 1233 HA -0.03 -0.03 0.31 -0.75 4.76 4.26 1gagA1 ASN 1233 HB2 -0.05 0.18 -0.05 -0.04 2.88 2.91 1gagA1 ASN 1233 HB3 -0.04 -0.05 0.15 -0.04 2.79 2.81 1gagA1 ASN 1233 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 1gagA1 ASN 1233 HD22 -0.03 -0.00 0.04 -0.04 7.74 7.71 1gagA1 CYS 1234 H -0.05 0.25 -0.29 -0.55 8.50 7.85 1gagA1 CYS 1234 HA -0.08 0.14 0.41 -0.75 4.58 4.29 1gagA1 CYS 1234 HB2 -0.09 0.17 -0.04 -0.04 2.97 2.96 1gagA1 CYS 1234 HB3 -0.04 -0.12 -0.01 -0.04 2.97 2.76 1gagA1 PRO 1235 HA -0.04 0.04 0.44 -0.51 4.44 4.37 1gagA1 PRO 1235 HB2 -0.05 -0.16 0.12 -0.04 2.28 2.14 1gagA1 PRO 1235 HB3 -0.04 -0.00 0.13 -0.04 2.02 2.06 1gagA1 PRO 1235 HG2 -0.06 0.02 0.11 -0.04 2.03 2.06 1gagA1 PRO 1235 HG3 -0.05 0.10 0.14 -0.04 2.03 2.18 1gagA1 PRO 1235 HD2 -0.07 0.04 0.19 -0.04 3.68 3.79 1gagA1 PRO 1235 HD3 -0.07 0.34 0.29 -0.04 3.65 4.16 1gagA1 GLU 1236 H -0.03 0.17 0.20 -0.55 8.60 8.39 1gagA1 GLU 1236 HA -0.03 0.14 0.37 -0.75 4.29 4.01 1gagA1 GLU 1236 HB2 -0.02 0.06 0.17 -0.04 2.09 2.25 1gagA1 GLU 1236 HB3 -0.03 -0.07 0.13 -0.04 1.99 1.98 1gagA1 GLU 1236 HG2 -0.03 -0.02 -0.12 -0.04 2.34 2.14 1gagA1 GLU 1236 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 1gagA1 ARG 1237 H -0.04 0.08 -0.15 -0.55 8.46 7.80 1gagA1 ARG 1237 HA -0.04 0.08 0.35 -0.75 4.34 3.98 1gagA1 ARG 1237 HB2 -0.03 -0.01 0.09 -0.04 1.90 1.91 1gagA1 ARG 1237 HB3 -0.04 -0.01 -0.00 -0.04 1.80 1.70 1gagA1 ARG 1237 HG2 -0.04 0.02 -0.10 -0.04 1.67 1.51 1gagA1 ARG 1237 HG3 -0.03 0.02 0.05 -0.04 1.67 1.67 1gagA1 ARG 1237 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 1gagA1 ARG 1237 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.09 1gagA1 VAL 1238 H -0.06 0.17 -0.38 -0.55 8.24 7.43 1gagA1 VAL 1238 HA -0.08 0.05 0.46 -0.75 4.13 3.81 1gagA1 VAL 1238 HB -0.08 0.15 0.03 -0.04 2.12 2.19 1gagA1 VAL 1238 HG13 -0.11 0.00 -0.10 -0.04 0.97 0.72 1gagA1 VAL 1238 HG23 -0.06 -0.02 -0.00 -0.04 0.95 0.82 1gagA1 THR 1239 H -0.07 0.54 -0.15 -0.55 8.28 8.05 1gagA1 THR 1239 HA -0.10 0.02 0.32 -0.75 4.39 3.88 1gagA1 THR 1239 HB -0.04 0.15 0.12 -0.04 4.32 4.51 1gagA1 THR 1239 HG23 -0.03 -0.02 -0.13 -0.04 1.22 1.01 1gagA1 ASP 1240 H -0.08 0.38 -0.39 -0.55 8.40 7.77 1gagA1 ASP 1240 HA -0.09 0.04 0.38 -0.75 4.63 4.21 1gagA1 ASP 1240 HB2 -0.06 0.18 0.13 -0.04 2.71 2.92 1gagA1 ASP 1240 HB3 -0.06 -0.02 -0.01 -0.04 2.70 2.56 1gagA1 LEU 1241 H -0.11 0.33 -0.11 -0.55 8.37 7.94 1gagA1 LEU 1241 HA -0.10 0.03 0.40 -0.75 4.35 3.93 1gagA1 LEU 1241 HB2 -0.11 0.13 0.11 -0.04 1.64 1.73 1gagA1 LEU 1241 HB3 0.01 -0.04 0.02 -0.04 1.64 1.58 1gagA1 LEU 1241 HG -0.05 0.14 0.13 -0.04 1.64 1.81 1gagA1 LEU 1241 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.90 1gagA1 LEU 1241 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1gagA1 MET 1242 H -0.31 0.40 -0.30 -0.55 8.47 7.72 1gagA1 MET 1242 HA -0.98 -0.03 0.42 -0.75 4.52 3.18 1gagA1 MET 1242 HB2 -0.43 0.14 0.08 -0.04 2.15 1.90 1gagA1 MET 1242 HB3 -1.27 0.01 -0.08 -0.04 2.03 0.65 1gagA1 MET 1242 HG2 -0.93 -0.00 0.03 -0.04 2.63 1.68 1gagA1 MET 1242 HG3 -0.40 -0.00 -0.01 -0.04 2.56 2.11 1gagA1 MET 1242 HE3 -0.08 0.03 -0.23 -0.04 2.10 1.78 1gagA1 ARG 1243 H -0.28 0.40 -0.29 -0.55 8.46 7.74 1gagA1 ARG 1243 HA -0.25 0.04 0.36 -0.75 4.34 3.74 1gagA1 MET 1244 H -0.21 0.38 -0.22 -0.55 8.47 7.87 1gagA1 MET 1244 HA -0.09 0.04 0.42 -0.75 4.52 4.14 1gagA1 MET 1244 HB2 -0.12 0.10 0.14 -0.04 2.15 2.23 1gagA1 MET 1244 HB3 -0.07 -0.04 0.06 -0.04 2.03 1.94 1gagA1 MET 1244 HG2 -0.07 -0.05 -0.00 -0.04 2.63 2.47 1gagA1 MET 1244 HG3 -0.11 0.36 0.09 -0.04 2.56 2.87 1gagA1 MET 1244 HE3 -0.04 -0.01 -0.02 -0.04 2.10 2.00 1gagA1 CYS 1245 H -0.36 0.50 -0.06 -0.55 8.50 8.03 1gagA1 CYS 1245 HA -0.10 0.02 0.41 -0.75 4.58 4.16 1gagA1 CYS 1245 HB2 -0.87 0.03 0.16 -0.04 2.97 2.24 1gagA1 CYS 1245 HB3 -0.26 -0.00 0.07 -0.04 2.97 2.74 1gagA1 TRP 1246 H -0.41 0.41 -0.35 -0.55 7.97 7.07 1gagA1 TRP 1246 HA -0.82 0.17 0.78 -0.75 4.62 3.99 1gagA1 TRP 1246 HB2 -0.60 0.07 0.06 -0.04 3.23 2.72 1gagA1 TRP 1246 HB3 -0.81 -0.02 0.13 -0.04 3.23 2.49 1gagA1 TRP 1246 HD1 -1.87 0.10 -0.26 -0.04 7.22 5.14 1gagA1 TRP 1246 HE1 -0.63 0.05 -0.02 -0.04 10.20 9.55 1gagA1 TRP 1246 HE3 -0.43 0.05 -0.08 -0.04 7.59 7.09 1gagA1 TRP 1246 HZ2 -0.20 -0.04 -0.43 -0.04 7.44 6.73 1gagA1 TRP 1246 HZ3 0.00 0.17 -0.16 -0.04 7.13 7.10 1gagA1 TRP 1246 HH2 0.07 -0.00 -0.09 -0.04 7.19 7.13 1gagA1 GLN 1247 H 0.07 0.28 -0.51 -0.55 8.47 7.77 1gagA1 GLN 1247 HA 0.14 0.00 0.47 -0.75 4.36 4.22 1gagA1 GLN 1247 HB2 0.09 0.08 -0.02 -0.04 2.15 2.26 1gagA1 GLN 1247 HB3 0.12 -0.15 -0.06 -0.04 2.02 1.89 1gagA1 GLN 1247 HG2 0.02 0.10 0.02 -0.04 2.40 2.50 1gagA1 GLN 1247 HG3 0.01 0.14 0.01 -0.04 2.39 2.51 1gagA1 GLN 1247 HE21 0.02 -0.08 -0.02 -0.04 6.97 6.85 1gagA1 GLN 1247 HE22 0.01 0.09 -0.04 -0.04 7.69 7.71 1gagA1 PHE 1248 H 0.36 0.10 0.17 -0.55 8.34 8.42 1gagA1 PHE 1248 HA 0.26 0.11 0.31 -0.75 4.62 4.54 1gagA1 PHE 1248 HB2 0.14 0.09 0.18 -0.04 3.15 3.51 1gagA1 PHE 1248 HB3 0.08 -0.10 0.11 -0.04 3.06 3.10 1gagA1 PHE 1248 HD2 0.06 0.02 -0.05 -0.04 7.28 7.27 1gagA1 PHE 1248 HE2 -0.04 0.02 -0.02 -0.04 7.38 7.30 1gagA1 PHE 1248 HZ -0.05 0.08 0.03 -0.04 7.32 7.33 1gagA1 ASN 1249 H 0.24 0.05 -0.13 -0.55 8.53 8.14 1gagA1 ASN 1249 HA 0.05 0.12 0.55 -0.75 4.76 4.72 1gagA1 ASN 1249 HB2 0.14 0.04 0.08 -0.04 2.88 3.10 1gagA1 ASN 1249 HB3 0.11 -0.00 0.11 -0.04 2.79 2.96 1gagA1 ASN 1249 HD21 0.04 0.02 -0.04 -0.04 7.03 7.01 1gagA1 ASN 1249 HD22 0.06 0.04 -0.02 -0.04 7.74 7.78 1gagA1 PRO 1250 HA 0.06 0.20 0.39 -0.51 4.44 4.58 1gagA1 PRO 1250 HB2 0.00 -0.03 -0.01 -0.04 2.28 2.20 1gagA1 PRO 1250 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 1gagA1 PRO 1250 HG2 -0.01 -0.03 0.10 -0.04 2.03 2.05 1gagA1 PRO 1250 HG3 -0.06 0.03 0.09 -0.04 2.03 2.04 1gagA1 PRO 1250 HD2 -0.03 0.04 0.29 -0.04 3.68 3.93 1gagA1 PRO 1250 HD3 -0.14 0.25 0.31 -0.04 3.65 4.03 1gagA1 LYS 1251 H 0.02 0.08 -0.21 -0.55 8.42 7.75 1gagA1 LYS 1251 HA 0.02 0.08 0.39 -0.75 4.32 4.06 1gagA1 LYS 1251 HB2 0.03 -0.02 -0.02 -0.04 1.87 1.81 1gagA1 LYS 1251 HB3 0.02 0.04 0.06 -0.04 1.79 1.86 1gagA1 LYS 1251 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 1gagA1 LYS 1251 HG3 0.01 -0.07 0.03 -0.04 1.46 1.39 1gagA1 LYS 1251 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 1gagA1 LYS 1251 HD3 0.01 0.02 0.00 -0.04 1.68 1.68 1gagA1 LYS 1251 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1gagA1 LYS 1251 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1gagA1 MET 1252 H 0.05 0.33 -0.48 -0.55 8.47 7.82 1gagA1 MET 1252 HA 0.02 0.10 0.67 -0.75 4.52 4.56 1gagA1 MET 1252 HB2 0.06 0.13 0.04 -0.04 2.15 2.34 1gagA1 MET 1252 HB3 0.04 -0.02 0.03 -0.04 2.03 2.04 1gagA1 MET 1252 HG2 0.05 -0.11 -0.09 -0.04 2.63 2.44 1gagA1 MET 1252 HG3 0.05 -0.05 -0.01 -0.04 2.56 2.52 1gagA1 MET 1252 HE3 0.03 -0.02 -0.12 -0.04 2.10 1.95 1gagA1 ARG 1253 H 0.04 0.19 -0.10 -0.55 8.46 8.03 1gagA1 ARG 1253 HA 0.00 0.21 0.49 -0.75 4.34 4.29 1gagA1 ARG 1253 HB2 0.04 -0.04 0.14 -0.04 1.90 2.00 1gagA1 ARG 1253 HB3 0.01 -0.03 0.12 -0.04 1.80 1.85 1gagA1 ARG 1253 HG2 0.11 0.05 0.03 -0.04 1.67 1.82 1gagA1 ARG 1253 HG3 0.11 -0.04 0.05 -0.04 1.67 1.75 1gagA1 ARG 1253 HD2 0.16 -0.12 0.13 -0.04 3.22 3.34 1gagA1 ARG 1253 HD3 0.31 0.13 0.14 -0.04 3.22 3.76 1gagA1 PRO 1254 HA -0.04 0.11 0.50 -0.51 4.44 4.49 1gagA1 PRO 1254 HB2 -0.08 -0.03 0.01 -0.04 2.28 2.14 1gagA1 PRO 1254 HB3 -0.05 0.04 0.06 -0.04 2.02 2.04 1gagA1 PRO 1254 HG2 -0.12 -0.03 -0.10 -0.04 2.03 1.74 1gagA1 PRO 1254 HG3 -0.07 0.00 -0.03 -0.04 2.03 1.89 1gagA1 PRO 1254 HD2 -0.06 0.17 -0.04 -0.04 3.68 3.70 1gagA1 PRO 1254 HD3 -0.05 0.16 0.12 -0.04 3.65 3.84 1gagA1 THR 1255 H -0.06 0.07 0.16 -0.55 8.28 7.90 1gagA1 THR 1255 HA -0.19 0.25 0.75 -0.75 4.39 4.45 1gagA1 THR 1255 HB 0.02 -0.04 0.12 -0.04 4.32 4.37 1gagA1 THR 1255 HG23 -0.01 0.06 -0.02 -0.04 1.22 1.21 1gagA1 PHE 1256 H -0.12 0.22 0.13 -0.55 8.34 8.02 1gagA1 PHE 1256 HA -0.14 0.11 0.36 -0.75 4.62 4.19 1gagA1 PHE 1256 HB2 0.02 -0.02 0.12 -0.04 3.15 3.22 1gagA1 PHE 1256 HB3 -0.03 0.21 0.08 -0.04 3.06 3.27 1gagA1 PHE 1256 HD2 -0.24 -0.01 0.00 -0.04 7.28 6.98 1gagA1 PHE 1256 HE2 -0.25 -0.01 -0.03 -0.04 7.38 7.04 1gagA1 PHE 1256 HZ 0.08 0.09 -0.29 -0.04 7.32 7.16 1gagA1 LEU 1257 H 0.19 0.15 -0.12 -0.55 8.37 8.03 1gagA1 LEU 1257 HA 0.34 0.06 0.42 -0.75 4.35 4.41 1gagA1 LEU 1257 HB2 0.14 -0.00 0.04 -0.04 1.64 1.77 1gagA1 LEU 1257 HB3 0.19 0.09 0.01 -0.04 1.64 1.90 1gagA1 LEU 1257 HG 0.24 -0.07 0.05 -0.04 1.64 1.83 1gagA1 LEU 1257 HD13 0.12 0.05 -0.02 -0.04 0.93 1.04 1gagA1 LEU 1257 HD23 0.37 0.01 -0.02 -0.04 0.89 1.21 1gagA1 GLU 1258 H 0.06 0.16 -0.31 -0.55 8.60 7.96 1gagA1 GLU 1258 HA 0.09 0.09 0.45 -0.75 4.29 4.16 1gagA1 GLU 1258 HB2 -0.01 0.11 0.11 -0.04 2.09 2.26 1gagA1 GLU 1258 HB3 0.01 0.04 0.06 -0.04 1.99 2.06 1gagA1 GLU 1258 HG2 0.04 0.05 0.01 -0.04 2.34 2.40 1gagA1 GLU 1258 HG3 0.03 -0.10 0.04 -0.04 2.34 2.28 1gagA1 ILE 1259 H 0.00 0.30 -0.34 -0.55 8.25 7.66 1gagA1 ILE 1259 HA -0.02 0.06 0.42 -0.75 4.18 3.89 1gagA1 ILE 1259 HB -0.05 0.16 0.16 -0.04 1.89 2.11 1gagA1 ILE 1259 HG12 -0.15 0.15 -0.12 -0.04 1.49 1.32 1gagA1 ILE 1259 HG13 -0.34 -0.02 -0.11 -0.04 1.21 0.70 1gagA1 ILE 1259 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.64 1gagA1 ILE 1259 HD13 -0.02 0.00 -0.07 -0.04 0.88 0.75 1gagA1 VAL 1260 H 0.03 0.42 -0.09 -0.55 8.24 8.05 1gagA1 VAL 1260 HA -0.12 0.06 0.48 -0.75 4.13 3.80 1gagA1 VAL 1260 HB -0.12 0.10 0.13 -0.04 2.12 2.19 1gagA1 VAL 1260 HG13 -0.58 -0.02 -0.11 -0.04 0.97 0.22 1gagA1 VAL 1260 HG23 0.13 0.02 -0.02 -0.04 0.95 1.03 1gagA1 ASN 1261 H -0.01 0.48 -0.23 -0.55 8.53 8.23 1gagA1 ASN 1261 HA -0.14 0.01 0.36 -0.75 4.76 4.23 1gagA1 ASN 1261 HB2 0.30 0.07 0.13 -0.04 2.88 3.34 1gagA1 ASN 1261 HB3 0.08 0.13 0.13 -0.04 2.79 3.09 1gagA1 ASN 1261 HD21 0.06 -0.03 -0.06 -0.04 7.03 6.96 1gagA1 ASN 1261 HD22 0.05 0.04 -0.10 -0.04 7.74 7.69 1gagA1 LEU 1262 H -0.03 0.38 -0.36 -0.55 8.37 7.82 1gagA1 LEU 1262 HA -0.01 0.05 0.44 -0.75 4.35 4.07 1gagA1 LEU 1262 HB2 -0.02 0.13 0.11 -0.04 1.64 1.81 1gagA1 LEU 1262 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.53 1gagA1 LEU 1262 HG -0.01 0.09 0.04 -0.04 1.64 1.73 1gagA1 LEU 1262 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1gagA1 LEU 1262 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1gagA1 LEU 1263 H -0.10 0.35 -0.48 -0.55 8.37 7.59 1gagA1 LEU 1263 HA -0.07 0.15 0.88 -0.75 4.35 4.57 1gagA1 LEU 1263 HB2 -0.15 0.02 -0.04 -0.04 1.64 1.42 1gagA1 LEU 1263 HB3 -0.10 -0.07 0.03 -0.04 1.64 1.47 1gagA1 LEU 1263 HG -0.05 0.32 -0.01 -0.04 1.64 1.86 1gagA1 LEU 1263 HD13 -0.00 -0.04 -0.09 -0.04 0.93 0.76 1gagA1 LEU 1263 HD23 -0.03 0.03 -0.32 -0.04 0.89 0.52 1gagA1 LYS 1264 H -0.14 0.47 0.01 -0.55 8.42 8.20 1gagA1 LYS 1264 HA -0.12 -0.03 0.29 -0.75 4.32 3.70 1gagA1 LYS 1264 HB2 0.14 -0.05 0.04 -0.04 1.87 1.95 1gagA1 LYS 1264 HB3 -0.26 0.06 0.05 -0.04 1.79 1.60 1gagA1 LYS 1264 HG2 -0.02 0.29 0.06 -0.04 1.46 1.75 1gagA1 LYS 1264 HG3 0.05 -0.04 -0.21 -0.04 1.46 1.23 1gagA1 LYS 1264 HD2 0.22 -0.04 -0.04 -0.04 1.69 1.79 1gagA1 LYS 1264 HD3 0.13 -0.05 0.02 -0.04 1.68 1.75 1gagA1 LYS 1264 HE2 0.10 -0.04 -0.04 -0.04 2.99 2.96 1gagA1 LYS 1264 HE3 0.15 -0.03 -0.01 -0.04 2.99 3.05 1gagA1 ASP 1265 H -0.03 0.12 -0.63 -0.55 8.40 7.31 1gagA1 ASP 1265 HA 0.01 0.18 0.71 -0.75 4.63 4.78 1gagA1 ASP 1265 HB2 -0.01 0.02 -0.04 -0.04 2.71 2.65 1gagA1 ASP 1265 HB3 0.00 -0.02 0.13 -0.04 2.70 2.77 1gagA1 ASP 1266 H -0.07 0.58 -0.25 -0.55 8.40 8.12 1gagA1 ASP 1266 HA -0.03 0.17 0.80 -0.75 4.63 4.81 1gagA1 ASP 1266 HB2 -0.04 -0.02 -0.13 -0.04 2.71 2.48 1gagA1 ASP 1266 HB3 -0.06 -0.01 0.17 -0.04 2.70 2.76 1gagA1 LEU 1267 H -0.05 0.28 -0.13 -0.55 8.37 7.92 1gagA1 LEU 1267 HA -0.07 0.15 0.91 -0.75 4.35 4.58 1gagA1 LEU 1267 HB2 -0.15 0.10 -0.03 -0.04 1.64 1.51 1gagA1 LEU 1267 HB3 -0.28 -0.11 0.08 -0.04 1.64 1.29 1gagA1 LEU 1267 HG -0.20 0.04 -0.46 -0.04 1.64 0.98 1gagA1 LEU 1267 HD13 -0.82 -0.02 -0.19 -0.04 0.93 -0.13 1gagA1 LEU 1267 HD23 -0.27 0.03 -0.13 -0.04 0.89 0.48 1gagA1 HIS 1268 H 0.10 0.09 0.12 -0.55 8.41 8.18 1gagA1 HIS 1268 HA 0.02 0.13 0.40 -0.75 4.63 4.42 1gagA1 HIS 1268 HB2 0.04 0.06 0.14 -0.04 3.26 3.47 1gagA1 HIS 1268 HB3 0.10 -0.08 0.09 -0.04 3.20 3.27 1gagA1 HIS 1268 HD2 0.05 0.04 0.03 -0.04 6.97 7.04 1gagA1 HIS 1268 HE1 0.04 0.04 -0.00 -0.04 7.75 7.79 1gagA1 PRO 1269 HA 0.02 0.15 0.44 -0.51 4.44 4.54 1gagA1 PRO 1269 HB2 -0.05 -0.01 0.04 -0.04 2.28 2.22 1gagA1 PRO 1269 HB3 -0.03 0.05 0.11 -0.04 2.02 2.11 1gagA1 PRO 1269 HG2 -0.19 0.03 0.09 -0.04 2.03 1.93 1gagA1 PRO 1269 HG3 -0.10 0.10 0.11 -0.04 2.03 2.09 1gagA1 PRO 1269 HD2 -1.15 0.06 0.21 -0.04 3.68 2.75 1gagA1 PRO 1269 HD3 -0.32 0.15 0.22 -0.04 3.65 3.66 1gagA1 SER 1270 H 0.80 0.04 -0.42 -0.55 8.46 8.34 1gagA1 SER 1270 HA 0.09 0.15 0.46 -0.75 4.49 4.44 1gagA1 SER 1270 HB2 0.02 0.02 0.03 -0.04 3.95 3.97 1gagA1 SER 1270 HB3 0.17 0.02 0.02 -0.04 3.93 4.10 1gagA1 PHE 1271 H 0.31 0.53 -0.29 -0.55 8.34 8.33 1gagA1 PHE 1271 HA 0.08 -0.04 0.32 -0.75 4.62 4.24 1gagA1 PHE 1271 HB2 0.07 -0.01 0.07 -0.04 3.15 3.24 1gagA1 PHE 1271 HB3 -0.02 0.16 0.04 -0.04 3.06 3.20 1gagA1 PHE 1271 HD2 0.09 0.05 -0.08 -0.04 7.28 7.30 1gagA1 PHE 1271 HE2 -0.09 0.01 -0.09 -0.04 7.38 7.17 1gagA1 PHE 1271 HZ -0.00 0.04 -0.02 -0.04 7.32 7.30 1gagA1 PRO 1272 HA -0.81 -0.01 0.38 -0.51 4.44 3.49 1gagA1 PRO 1272 HB2 -0.13 0.06 -0.04 -0.04 2.28 2.13 1gagA1 PRO 1272 HB3 -0.40 0.03 0.08 -0.04 2.02 1.70 1gagA1 PRO 1272 HG2 -0.06 0.07 0.04 -0.04 2.03 2.04 1gagA1 PRO 1272 HG3 -0.30 0.02 0.03 -0.04 2.03 1.75 1gagA1 PRO 1272 HD2 0.03 0.44 -0.12 -0.04 3.68 3.99 1gagA1 PRO 1272 HD3 0.16 0.10 0.04 -0.04 3.65 3.91 1gagA1 GLU 1273 H -0.07 0.26 -0.79 -0.55 8.60 7.45 1gagA1 GLU 1273 HA -0.05 0.10 0.56 -0.75 4.29 4.13 1gagA1 GLU 1273 HB2 -0.05 0.25 0.16 -0.04 2.09 2.40 1gagA1 GLU 1273 HB3 -0.06 -0.06 0.03 -0.04 1.99 1.86 1gagA1 GLU 1273 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1gagA1 GLU 1273 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.29 1gagA1 VAL 1274 H -0.17 0.34 0.04 -0.55 8.24 7.90 1gagA1 VAL 1274 HA -0.16 0.25 1.00 -0.75 4.13 4.47 1gagA1 VAL 1274 HB -0.58 -0.12 0.09 -0.04 2.12 1.47 1gagA1 VAL 1274 HG13 -0.45 0.00 -0.14 -0.04 0.97 0.34 1gagA1 VAL 1274 HG23 -0.21 0.03 -0.09 -0.04 0.95 0.64 1gagA1 SER 1275 H -0.27 0.59 0.12 -0.55 8.46 8.35 1gagA1 SER 1275 HA -0.03 0.01 0.48 -0.75 4.49 4.19 1gagA1 SER 1275 HB2 -0.24 -0.14 0.09 -0.04 3.95 3.62 1gagA1 SER 1275 HB3 -1.51 0.10 0.06 -0.04 3.93 2.53 1gagA1 PHE 1276 H 0.30 0.09 0.19 -0.55 8.34 8.36 1gagA1 PHE 1276 HA 0.07 0.15 0.53 -0.75 4.62 4.62 1gagA1 PHE 1276 HB2 0.13 0.03 0.13 -0.04 3.15 3.39 1gagA1 PHE 1276 HB3 0.18 -0.05 0.14 -0.04 3.06 3.28 1gagA1 PHE 1276 HD2 0.22 -0.02 -0.06 -0.04 7.28 7.38 1gagA1 PHE 1276 HE2 0.10 0.02 -0.18 -0.04 7.38 7.27 1gagA1 PHE 1276 HZ 0.02 0.06 -0.07 -0.04 7.32 7.30 1gagA1 PHE 1277 H 0.34 -0.03 -0.01 -0.55 8.34 8.09 1gagA1 PHE 1277 HA -0.20 0.10 0.35 -0.75 4.62 4.11 1gagA1 PHE 1277 HB2 0.14 -0.05 0.10 -0.04 3.15 3.29 1gagA1 PHE 1277 HB3 0.12 -0.06 0.03 -0.04 3.06 3.11 1gagA1 PHE 1277 HD2 -0.46 -0.03 -0.17 -0.04 7.28 6.57 1gagA1 PHE 1277 HE2 -0.21 0.05 -0.04 -0.04 7.38 7.15 1gagA1 PHE 1277 HZ -0.06 0.01 -0.04 -0.04 7.32 7.20 1gagA1 HIS 1278 H 0.22 -0.01 -0.56 -0.55 8.41 7.52 1gagA1 HIS 1278 HA -0.06 0.18 0.69 -0.75 4.63 4.68 1gagA1 HIS 1278 HB2 0.00 0.03 0.02 -0.04 3.26 3.27 1gagA1 HIS 1278 HB3 0.03 0.09 0.14 -0.04 3.20 3.40 1gagA1 HIS 1278 HD2 0.14 0.03 0.02 -0.04 6.97 7.11 1gagA1 HIS 1278 HE1 0.33 -0.02 -0.08 -0.04 7.75 7.93 1gagA1 SER 1279 H -0.11 0.27 -0.37 -0.55 8.46 7.71 1gagA1 SER 1279 HA -0.02 0.15 0.63 -0.75 4.49 4.50 1gagA1 SER 1279 HB2 0.00 -0.17 0.12 -0.04 3.95 3.86 1gagA1 SER 1279 HB3 0.01 0.15 0.08 -0.04 3.93 4.12 1gagA1 GLU 1280 H -0.02 0.14 0.16 -0.55 8.60 8.32 1gagA1 GLU 1280 HA -0.06 0.15 0.33 -0.75 4.29 3.96 1gagA1 GLU 1281 H -0.01 -0.00 -0.30 -0.55 8.60 7.74 1gagA1 GLU 1281 HA 0.05 0.05 0.32 -0.75 4.29 3.95 1gagA1 GLU 1281 HB2 0.13 -0.01 0.07 -0.04 2.09 2.24 1gagA1 GLU 1281 HB3 0.16 -0.02 0.03 -0.04 1.99 2.12 1gagA1 GLU 1281 HG2 0.52 0.00 -0.25 -0.04 2.34 2.57 1gagA1 GLU 1281 HG3 0.20 -0.00 0.04 -0.04 2.34 2.54 1gagA1 ASN 1282 H -0.29 0.27 -0.44 -0.55 8.53 7.53 1gagA1 ASN 1282 HA -0.22 -0.04 0.42 -0.75 4.76 4.16 1gagA1 ASN 1282 HB2 -1.46 -0.05 0.01 -0.04 2.88 1.34 1gagA1 ASN 1282 HB3 -0.51 0.27 0.14 -0.04 2.79 2.65 1gagA1 ASN 1282 HD21 -0.44 -0.14 0.03 -0.04 7.03 6.43 1gagA1 ASN 1282 HD22 -0.58 0.39 0.15 -0.04 7.74 7.65 1gagA1 LYS 1283 H -0.01 0.33 0.19 -0.55 8.42 8.38 1gagA1 LYS 1283 HA -0.07 0.16 0.59 -0.75 4.32 4.25