============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. HIS 3 0.900 72.122 -12.086 18.035 -99.200 -91.000 TYR 4 0.840 70.141 -9.435 11.091 -99.200 -91.000 TYR 6 0.840 60.405 -10.292 15.235 -99.200 -91.000 TYR 25 0.840 57.164 -0.096 19.190 -99.200 -91.000 TRP 53 1.040 34.510 -8.489 -8.076 -99.200 -91.000 TRP6 53 1.020 33.970 -6.344 -7.287 -99.200 -91.000 HIS 54 0.900 37.501 -2.775 -8.949 -99.200 -91.000 HIS 63 0.900 27.926 -9.216 -23.308 -99.200 -91.000 TYR 65 0.840 24.342 -5.694 -14.639 -99.200 -91.000 TYR 69 0.840 21.397 1.449 -16.035 -99.200 -91.000 PHE 71 1.000 25.134 4.465 -21.624 -99.200 -91.000 PHE 78 1.000 39.632 -8.567 -21.753 -99.200 -91.000 TRP 80 1.040 45.030 -12.308 -20.583 -99.200 -91.000 TRP6 80 1.020 43.411 -12.810 -18.984 -99.200 -91.000 TYR 90 0.840 47.596 -1.309 -7.684 -99.200 -91.000 HIS 95 0.900 56.475 -6.750 -6.062 -99.200 -91.000 TYR 98 0.840 54.044 -4.017 0.945 -99.200 -91.000 PHE 113 1.000 62.928 -22.583 1.460 -99.200 -91.000 PHE 116 1.000 63.732 -22.371 12.314 -99.200 -91.000 HIS 133 0.900 62.754 -12.033 21.107 -99.200 -91.000 HIS 144 0.900 48.659 -28.534 -7.010 -99.200 -91.000 TYR 152 0.840 47.295 -34.115 -18.718 -99.200 -91.000 PHE 159 1.000 42.528 -16.114 -12.964 -99.200 -91.000 PHE 160 1.000 45.627 -14.199 -9.477 -99.200 -91.000 TYR 176 0.840 38.665 -16.717 0.023 -99.200 -91.000 HIS 193 0.900 31.075 -25.944 -17.939 -99.200 -91.000 PHE 195 1.000 32.767 -29.489 -13.307 -99.200 -91.000 HIS 199 0.900 24.283 -28.229 0.180 -99.200 -91.000 PHE 205 1.000 31.271 -17.812 3.502 -99.200 -91.000 HIS 225 0.900 28.688 -28.681 -14.316 -99.200 -91.000 TRP 258 1.040 43.838 -29.355 -10.407 -99.200 -91.000 TRP6 258 1.020 42.027 -30.828 -10.557 -99.200 -91.000 TYR 283 0.840 47.235 -25.682 8.762 -99.200 -91.000 TYR 289 0.840 49.278 -14.169 25.313 -99.200 -91.000 TYR 298 0.840 58.145 -15.202 19.443 -99.200 -91.000 PHE 325 1.000 60.665 -7.396 19.470 -99.200 -91.000 HIS 332 0.900 45.072 -11.529 23.639 -99.200 -91.000 TYR 335 0.840 43.633 -15.338 15.754 -99.200 -91.000 PHE 343 1.000 36.122 -7.884 -2.828 -99.200 -91.000 HIS 345 0.900 31.033 -11.501 -10.575 -99.200 -91.000 TYR 362 0.840 24.171 -17.112 21.939 -99.200 -91.000 TYR 370 0.840 14.607 -8.410 13.728 -99.200 -91.000 PHE 374 1.000 17.809 -4.696 -0.814 -99.200 -91.000 TYR 378 0.840 25.015 -1.591 -11.991 -99.200 -91.000 HIS 384 0.900 20.659 -9.436 -18.164 -99.200 -91.000 HIS 405 0.900 25.659 -13.967 8.846 -99.200 -91.000 PHE 409 1.000 25.856 -5.367 -8.433 -99.200 -91.000 PHE 418 1.000 25.719 -1.814 8.825 -99.200 -91.000 PHE 431 1.000 23.196 -2.801 13.363 -99.200 -91.000 HIS 438 0.900 15.657 6.173 -0.054 -99.200 -91.000 PHE 445 1.000 22.853 -5.665 6.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gerB1 THR 2 HA 0.03 0.09 0.33 -0.75 4.39 4.08 1gerB1 THR 2 HB 0.03 -0.04 -0.02 -0.04 4.32 4.25 1gerB1 THR 2 HG23 0.06 -0.01 -0.31 -0.04 1.22 0.93 1gerB1 LYS 3 H 0.04 0.24 0.24 -0.55 8.42 8.39 1gerB1 LYS 3 HA -0.04 0.14 0.84 -0.75 4.32 4.49 1gerB1 LYS 3 HB2 0.07 -0.04 0.16 -0.04 1.87 2.02 1gerB1 LYS 3 HB3 -0.23 0.03 0.01 -0.04 1.79 1.57 1gerB1 LYS 3 HG2 -0.04 0.03 0.03 -0.04 1.46 1.44 1gerB1 LYS 3 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 1gerB1 LYS 3 HD2 0.09 -0.03 -0.02 -0.04 1.69 1.69 1gerB1 LYS 3 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1gerB1 LYS 3 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1gerB1 LYS 3 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1gerB1 HIS 4 H -0.08 0.20 0.16 -0.55 8.41 8.14 1gerB1 HIS 4 HA 0.00 0.25 1.02 -0.75 4.63 5.14 1gerB1 HIS 4 HB2 -0.03 0.01 -0.11 -0.04 3.26 3.09 1gerB1 HIS 4 HB3 -0.07 -0.03 0.07 -0.04 3.20 3.13 1gerB1 HIS 4 HD2 -0.00 -0.07 -0.28 -0.04 6.97 6.57 1gerB1 HIS 4 HE1 0.03 -0.02 -0.21 -0.04 7.75 7.51 1gerB1 TYR 5 H -0.29 0.64 0.38 -0.55 8.29 8.47 1gerB1 TYR 5 HA -0.06 0.15 0.82 -0.75 4.56 4.71 1gerB1 TYR 5 HB2 -0.10 -0.00 -0.05 -0.04 3.06 2.87 1gerB1 TYR 5 HB3 -0.04 0.08 0.12 -0.04 2.98 3.10 1gerB1 TYR 5 HD2 -0.04 0.06 -0.29 -0.04 7.15 6.84 1gerB1 TYR 5 HE2 -0.02 0.01 -0.14 -0.04 6.85 6.65 1gerB1 ASP 6 H 0.10 0.42 0.32 -0.55 8.40 8.69 1gerB1 ASP 6 HA 0.12 0.04 0.78 -0.75 4.63 4.82 1gerB1 ASP 6 HB2 0.01 0.08 0.19 -0.04 2.71 2.95 1gerB1 ASP 6 HB3 0.02 0.02 0.09 -0.04 2.70 2.79 1gerB1 TYR 7 H 0.18 0.39 0.10 -0.55 8.29 8.41 1gerB1 TYR 7 HA 0.20 0.32 0.88 -0.75 4.56 5.21 1gerB1 TYR 7 HB2 -0.07 0.02 -0.38 -0.04 3.06 2.58 1gerB1 TYR 7 HB3 -0.05 -0.05 -0.12 -0.04 2.98 2.72 1gerB1 TYR 7 HD2 0.16 0.11 -0.15 -0.04 7.15 7.22 1gerB1 TYR 7 HE2 0.20 -0.01 -0.35 -0.04 6.85 6.65 1gerB1 ILE 8 H 0.10 0.57 0.31 -0.55 8.25 8.68 1gerB1 ILE 8 HA -0.25 0.25 0.94 -0.75 4.18 4.36 1gerB1 ILE 8 HB -0.06 0.01 0.03 -0.04 1.89 1.83 1gerB1 ILE 8 HG12 -0.35 -0.00 -0.07 -0.04 1.49 1.02 1gerB1 ILE 8 HG13 -0.02 -0.05 -0.44 -0.04 1.21 0.66 1gerB1 ILE 8 HG23 -0.20 -0.02 -0.31 -0.04 0.93 0.36 1gerB1 ILE 8 HD13 -0.02 0.02 -0.32 -0.04 0.88 0.52 1gerB1 ALA 9 H -0.28 0.59 0.32 -0.55 8.40 8.48 1gerB1 ALA 9 HA -0.20 0.20 1.01 -0.75 4.34 4.59 1gerB1 ALA 9 HB3 -0.23 -0.02 0.02 -0.04 1.41 1.14 1gerB1 ILE 10 H -0.11 0.77 0.32 -0.55 8.25 8.68 1gerB1 ILE 10 HA -0.17 0.10 0.85 -0.75 4.18 4.20 1gerB1 ILE 10 HB -0.11 -0.12 0.28 -0.04 1.89 1.90 1gerB1 ILE 10 HG12 -0.27 0.01 -0.11 -0.04 1.49 1.08 1gerB1 ILE 10 HG13 -0.19 0.06 -0.13 -0.04 1.21 0.91 1gerB1 ILE 10 HG23 -0.23 -0.01 -0.07 -0.04 0.93 0.58 1gerB1 ILE 10 HD13 -0.38 0.01 -0.12 -0.04 0.88 0.35 1gerB1 GLY 11 H -0.12 0.81 0.20 -0.55 8.43 8.77 1gerB1 GLY 11 HA2 -0.07 -0.13 0.49 -0.51 4.01 3.79 1gerB1 GLY 11 HA3 -0.06 0.31 0.88 -0.51 4.01 4.63 1gerB1 GLY 12 H -0.07 0.10 0.10 -0.55 8.43 8.02 1gerB1 GLY 12 HA2 -0.10 0.26 0.71 -0.51 4.01 4.37 1gerB1 GLY 12 HA3 -0.09 0.06 0.29 -0.51 4.01 3.77 1gerB1 GLY 13 H -0.05 0.19 -0.42 -0.55 8.43 7.60 1gerB1 GLY 13 HA2 -0.05 0.17 0.33 -0.51 4.01 3.94 1gerB1 GLY 13 HA3 -0.02 -0.09 0.25 -0.51 4.01 3.64 1gerB1 SER 14 H -0.01 0.05 0.10 -0.55 8.46 8.06 1gerB1 SER 14 HA -0.05 0.18 0.18 -0.75 4.49 4.05 1gerB1 SER 14 HB2 0.02 -0.10 0.16 -0.04 3.95 3.99 1gerB1 SER 14 HB3 0.01 0.14 0.06 -0.04 3.93 4.10 1gerB1 GLY 15 H 0.00 -0.01 -0.13 -0.55 8.43 7.75 1gerB1 GLY 15 HA2 0.01 0.23 0.19 -0.51 4.01 3.93 1gerB1 GLY 15 HA3 0.02 0.03 0.19 -0.51 4.01 3.74 1gerB1 GLY 16 H -0.03 -0.09 -0.27 -0.55 8.43 7.49 1gerB1 GLY 16 HA2 -0.05 0.08 0.17 -0.51 4.01 3.70 1gerB1 GLY 16 HA3 -0.07 0.42 0.28 -0.51 4.01 4.13 1gerB1 ILE 17 H -0.11 0.41 -0.19 -0.55 8.25 7.82 1gerB1 ILE 17 HA -0.12 0.07 0.36 -0.75 4.18 3.74 1gerB1 ILE 17 HB -0.23 0.06 -0.02 -0.04 1.89 1.66 1gerB1 ILE 17 HG12 -0.19 0.04 -0.05 -0.04 1.49 1.25 1gerB1 ILE 17 HG13 -0.18 -0.13 -0.18 -0.04 1.21 0.68 1gerB1 ILE 17 HG23 -0.32 0.01 -0.17 -0.04 0.93 0.42 1gerB1 ILE 17 HD13 -0.50 -0.03 -0.04 -0.04 0.88 0.28 1gerB1 ALA 18 H -0.05 0.31 -0.32 -0.55 8.40 7.79 1gerB1 ALA 18 HA -0.02 0.05 0.20 -0.75 4.34 3.82 1gerB1 ALA 18 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 1gerB1 SER 19 H 0.02 0.52 -0.22 -0.55 8.46 8.22 1gerB1 SER 19 HA 0.11 0.11 0.23 -0.75 4.49 4.18 1gerB1 SER 19 HB2 0.09 -0.08 0.07 -0.04 3.95 3.99 1gerB1 SER 19 HB3 0.08 0.03 0.03 -0.04 3.93 4.02 1gerB1 ILE 20 H -0.01 0.54 -0.15 -0.55 8.25 8.08 1gerB1 ILE 20 HA 0.09 0.02 0.20 -0.75 4.18 3.74 1gerB1 ILE 20 HB -0.10 0.24 0.09 -0.04 1.89 2.08 1gerB1 ILE 20 HG12 -0.15 -0.03 -0.26 -0.04 1.49 1.01 1gerB1 ILE 20 HG13 -0.08 0.02 -0.15 -0.04 1.21 0.96 1gerB1 ILE 20 HG23 -0.07 -0.00 -0.14 -0.04 0.93 0.68 1gerB1 ILE 20 HD13 -0.37 -0.00 -0.22 -0.04 0.88 0.25 1gerB1 ASN 21 H -0.01 0.53 -0.17 -0.55 8.53 8.34 1gerB1 ASN 21 HA -0.03 0.07 0.28 -0.75 4.76 4.33 1gerB1 ASN 21 HB2 -0.02 0.07 0.06 -0.04 2.88 2.95 1gerB1 ASN 21 HB3 -0.02 -0.00 -0.09 -0.04 2.79 2.63 1gerB1 ASN 21 HD21 -0.02 -0.07 -0.08 -0.04 7.03 6.81 1gerB1 ASN 21 HD22 -0.03 -0.03 -0.13 -0.04 7.74 7.51 1gerB1 ARG 22 H 0.03 0.35 -0.36 -0.55 8.46 7.93 1gerB1 ARG 22 HA -0.08 0.06 0.37 -0.75 4.34 3.92 1gerB1 ARG 22 HB2 0.03 -0.03 0.09 -0.04 1.90 1.96 1gerB1 ARG 22 HB3 0.09 0.07 0.13 -0.04 1.80 2.05 1gerB1 ARG 22 HG2 0.12 0.03 0.02 -0.04 1.67 1.80 1gerB1 ARG 22 HG3 0.24 0.01 -0.23 -0.04 1.67 1.65 1gerB1 ARG 22 HD2 0.18 -0.00 -0.04 -0.04 3.22 3.32 1gerB1 ARG 22 HD3 -0.15 0.02 0.04 -0.04 3.22 3.10 1gerB1 ALA 23 H 0.12 0.49 -0.17 -0.55 8.40 8.30 1gerB1 ALA 23 HA 0.22 0.04 0.31 -0.75 4.34 4.16 1gerB1 ALA 23 HB3 0.04 0.00 -0.02 -0.04 1.41 1.40 1gerB1 ALA 24 H -0.01 0.64 -0.10 -0.55 8.40 8.38 1gerB1 ALA 24 HA -0.05 0.20 0.37 -0.75 4.34 4.10 1gerB1 ALA 24 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 1gerB1 MET 25 H -0.16 0.34 -0.45 -0.55 8.47 7.65 1gerB1 MET 25 HA -0.16 0.02 0.40 -0.75 4.52 4.03 1gerB1 MET 25 HB2 -0.51 0.28 0.13 -0.04 2.15 2.01 1gerB1 MET 25 HB3 -0.56 -0.08 -0.02 -0.04 2.03 1.33 1gerB1 MET 25 HG2 -0.15 -0.06 0.04 -0.04 2.63 2.43 1gerB1 MET 25 HG3 -0.14 0.15 0.05 -0.04 2.56 2.57 1gerB1 MET 25 HE3 -0.30 0.00 -0.02 -0.04 2.10 1.74 1gerB1 TYR 26 H -0.17 0.44 -0.34 -0.55 8.29 7.67 1gerB1 TYR 26 HA -0.00 0.09 0.82 -0.75 4.56 4.72 1gerB1 TYR 26 HB2 0.01 0.03 0.11 -0.04 3.06 3.16 1gerB1 TYR 26 HB3 0.03 0.05 0.23 -0.04 2.98 3.25 1gerB1 TYR 26 HD2 0.05 -0.00 -0.07 -0.04 7.15 7.09 1gerB1 TYR 26 HE2 0.02 -0.08 -0.11 -0.04 6.85 6.64 1gerB1 GLY 27 H -0.03 0.51 -0.35 -0.55 8.43 8.02 1gerB1 GLY 27 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 1gerB1 GLY 27 HA3 0.02 0.01 0.21 -0.51 4.01 3.74 1gerB1 GLN 28 H -0.09 0.28 -0.27 -0.55 8.47 7.84 1gerB1 GLN 28 HA -0.09 0.01 0.57 -0.75 4.36 4.09 1gerB1 GLN 28 HB2 -0.28 -0.06 -0.27 -0.04 2.15 1.50 1gerB1 GLN 28 HB3 -0.34 -0.10 -0.10 -0.04 2.02 1.44 1gerB1 GLN 28 HG2 -0.29 0.15 -0.10 -0.04 2.40 2.12 1gerB1 GLN 28 HG3 -1.52 -0.08 -0.08 -0.04 2.39 0.68 1gerB1 GLN 28 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.90 1gerB1 GLN 28 HE22 -0.03 0.21 -0.03 -0.04 7.69 7.80 1gerB1 LYS 29 H 0.00 0.08 0.25 -0.55 8.42 8.20 1gerB1 LYS 29 HA 0.04 0.24 0.82 -0.75 4.32 4.66 1gerB1 LYS 29 HB2 0.02 0.08 0.17 -0.04 1.87 2.11 1gerB1 LYS 29 HB3 0.05 -0.17 0.28 -0.04 1.79 1.91 1gerB1 LYS 29 HG2 -0.02 -0.00 0.05 -0.04 1.46 1.46 1gerB1 LYS 29 HG3 0.25 -0.06 -0.21 -0.04 1.46 1.39 1gerB1 LYS 29 HD2 0.08 0.08 0.22 -0.04 1.69 2.03 1gerB1 LYS 29 HD3 0.04 -0.01 0.09 -0.04 1.68 1.76 1gerB1 LYS 29 HE2 0.09 -0.08 0.02 -0.04 2.99 2.97 1gerB1 LYS 29 HE3 0.29 -0.01 0.04 -0.04 2.99 3.26 1gerB1 CYS 30 H 0.07 0.35 0.25 -0.55 8.50 8.61 1gerB1 CYS 30 HA 0.04 0.30 0.98 -0.75 4.58 5.14 1gerB1 CYS 30 HB2 -0.03 0.00 -0.06 -0.04 2.97 2.84 1gerB1 CYS 30 HB3 -0.07 -0.04 -0.09 -0.04 2.97 2.73 1gerB1 ALA 31 H -0.30 0.48 0.43 -0.55 8.40 8.46 1gerB1 ALA 31 HA -0.31 0.33 1.07 -0.75 4.34 4.68 1gerB1 ALA 31 HB3 -0.93 -0.02 -0.01 -0.04 1.41 0.41 1gerB1 LEU 32 H -0.18 0.71 0.28 -0.55 8.37 8.64 1gerB1 LEU 32 HA -0.19 0.16 0.96 -0.75 4.35 4.53 1gerB1 LEU 32 HB2 -0.13 0.04 -0.18 -0.04 1.64 1.32 1gerB1 LEU 32 HB3 -0.11 -0.00 0.01 -0.04 1.64 1.49 1gerB1 LEU 32 HG -0.12 -0.01 -0.40 -0.04 1.64 1.07 1gerB1 LEU 32 HD13 -0.13 -0.01 -0.19 -0.04 0.93 0.56 1gerB1 LEU 32 HD23 -0.10 -0.03 -0.13 -0.04 0.89 0.59 1gerB1 ILE 33 H -0.16 0.63 0.29 -0.55 8.25 8.47 1gerB1 ILE 33 HA -0.11 0.38 0.98 -0.75 4.18 4.68 1gerB1 ILE 33 HB -0.17 -0.14 0.16 -0.04 1.89 1.69 1gerB1 ILE 33 HG12 -0.14 0.05 -0.20 -0.04 1.49 1.16 1gerB1 ILE 33 HG13 -0.18 -0.06 -0.37 -0.04 1.21 0.55 1gerB1 ILE 33 HG23 -0.12 0.02 -0.18 -0.04 0.93 0.61 1gerB1 ILE 33 HD13 -0.19 0.00 -0.21 -0.04 0.88 0.44 1gerB1 GLU 34 H -0.07 0.73 0.32 -0.55 8.60 9.03 1gerB1 GLU 34 HA -0.07 -0.11 0.87 -0.75 4.29 4.22 1gerB1 GLU 34 HB2 -0.08 -0.05 -0.18 -0.04 2.09 1.75 1gerB1 GLU 34 HB3 -0.06 0.16 -0.05 -0.04 1.99 1.99 1gerB1 GLU 34 HG2 -0.06 0.03 -0.46 -0.04 2.34 1.81 1gerB1 GLU 34 HG3 -0.05 0.12 -0.63 -0.04 2.34 1.75 1gerB1 ALA 35 H -0.02 0.05 0.10 -0.55 8.40 7.98 1gerB1 ALA 35 HA 0.03 0.11 0.46 -0.75 4.34 4.18 1gerB1 ALA 35 HB3 0.15 0.01 -0.03 -0.04 1.41 1.49 1gerB1 LYS 36 H 0.00 -0.09 -0.27 -0.55 8.42 7.51 1gerB1 LYS 36 HA 0.01 0.31 0.94 -0.75 4.32 4.83 1gerB1 LYS 36 HB2 0.02 -0.25 0.19 -0.04 1.87 1.79 1gerB1 LYS 36 HB3 0.02 0.10 0.07 -0.04 1.79 1.93 1gerB1 LYS 36 HG2 0.05 0.12 -0.23 -0.04 1.46 1.36 1gerB1 LYS 36 HG3 0.05 -0.12 -0.10 -0.04 1.46 1.26 1gerB1 LYS 36 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.66 1gerB1 LYS 36 HD3 0.05 0.08 -0.03 -0.04 1.68 1.73 1gerB1 LYS 36 HE2 0.06 0.03 -0.01 -0.04 2.99 3.03 1gerB1 LYS 36 HE3 0.07 0.03 -0.03 -0.04 2.99 3.02 1gerB1 GLU 37 H -0.01 0.11 0.11 -0.55 8.60 8.26 1gerB1 GLU 37 HA -0.14 0.27 0.94 -0.75 4.29 4.61 1gerB1 GLU 37 HB2 -0.01 -0.08 0.01 -0.04 2.09 1.97 1gerB1 GLU 37 HB3 -0.29 0.14 -0.02 -0.04 1.99 1.78 1gerB1 GLU 37 HG2 -0.01 -0.08 -0.18 -0.04 2.34 2.03 1gerB1 GLU 37 HG3 0.05 0.05 -0.06 -0.04 2.34 2.34 1gerB1 LEU 38 H -0.24 0.21 0.15 -0.55 8.37 7.95 1gerB1 LEU 38 HA -0.07 0.05 0.51 -0.75 4.35 4.09 1gerB1 LEU 38 HB2 -0.06 0.03 0.14 -0.04 1.64 1.71 1gerB1 LEU 38 HB3 0.03 0.02 0.02 -0.04 1.64 1.68 1gerB1 LEU 38 HG -0.08 0.02 0.02 -0.04 1.64 1.56 1gerB1 LEU 38 HD13 0.00 0.03 -0.05 -0.04 0.93 0.87 1gerB1 LEU 38 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.74 1gerB1 GLY 39 H -0.08 0.51 0.33 -0.55 8.43 8.64 1gerB1 GLY 39 HA2 -0.06 0.01 0.33 -0.51 4.01 3.77 1gerB1 GLY 39 HA3 0.19 0.19 0.65 -0.51 4.01 4.53 1gerB1 GLY 40 H 0.01 0.47 -0.15 -0.55 8.43 8.22 1gerB1 GLY 40 HA2 0.01 0.14 0.28 -0.51 4.01 3.93 1gerB1 GLY 40 HA3 0.01 -0.22 0.34 -0.51 4.01 3.62 1gerB1 THR 41 H 0.04 0.06 0.20 -0.55 8.28 8.03 1gerB1 THR 41 HA 0.05 0.16 0.25 -0.75 4.39 4.08 1gerB1 THR 41 HB 0.06 -0.11 0.14 -0.04 4.32 4.37 1gerB1 THR 41 HG23 0.08 0.03 -0.12 -0.04 1.22 1.17 1gerB1 CYS 42 H 0.04 0.04 -0.02 -0.55 8.50 8.01 1gerB1 CYS 42 HA 0.03 -0.17 0.31 -0.75 4.58 3.99 1gerB1 CYS 42 HB2 0.05 -0.07 0.18 -0.04 2.97 3.09 1gerB1 CYS 42 HB3 0.04 0.12 0.19 -0.04 2.97 3.29 1gerB1 VAL 43 H 0.04 0.33 -0.21 -0.55 8.24 7.85 1gerB1 VAL 43 HA -0.01 0.01 0.36 -0.75 4.13 3.73 1gerB1 VAL 43 HB 0.12 0.01 0.01 -0.04 2.12 2.21 1gerB1 VAL 43 HG13 0.02 0.03 -0.09 -0.04 0.97 0.89 1gerB1 VAL 43 HG23 0.22 -0.02 0.03 -0.04 0.95 1.14 1gerB1 ASN 44 H 0.01 0.28 -0.29 -0.55 8.53 7.99 1gerB1 ASN 44 HA -0.04 0.24 0.57 -0.75 4.76 4.78 1gerB1 ASN 44 HB2 0.04 -0.02 -0.04 -0.04 2.88 2.82 1gerB1 ASN 44 HB3 0.05 0.02 -0.05 -0.04 2.79 2.76 1gerB1 ASN 44 HD21 0.16 0.39 -0.35 -0.04 7.03 7.19 1gerB1 ASN 44 HD22 0.07 0.14 -0.18 -0.04 7.74 7.74 1gerB1 VAL 45 H -0.05 0.48 0.03 -0.55 8.24 8.15 1gerB1 VAL 45 HA -0.53 0.24 0.74 -0.75 4.13 3.82 1gerB1 VAL 45 HB 0.25 -0.06 0.15 -0.04 2.12 2.42 1gerB1 VAL 45 HG13 0.11 0.02 -0.12 -0.04 0.97 0.94 1gerB1 VAL 45 HG23 0.08 -0.04 -0.02 -0.04 0.95 0.93 1gerB1 GLY 46 H -0.22 0.21 -0.28 -0.55 8.43 7.59 1gerB1 GLY 46 HA2 0.08 0.16 0.75 -0.51 4.01 4.48 1gerB1 GLY 46 HA3 0.03 -0.17 0.19 -0.51 4.01 3.55 1gerB1 CYS 47 H 0.04 -0.04 0.19 -0.55 8.50 8.15 1gerB1 CYS 47 HA 0.04 0.01 0.26 -0.75 4.58 4.13 1gerB1 CYS 47 HB2 0.01 0.08 0.12 -0.04 2.97 3.14 1gerB1 CYS 47 HB3 0.02 0.04 0.11 -0.04 2.97 3.10 1gerB1 VAL 48 H -0.03 0.48 -0.01 -0.55 8.24 8.13 1gerB1 VAL 48 HA 0.02 0.03 0.37 -0.75 4.13 3.79 1gerB1 VAL 48 HB -0.06 0.26 0.22 -0.04 2.12 2.51 1gerB1 VAL 48 HG13 0.04 0.01 -0.05 -0.04 0.97 0.93 1gerB1 VAL 48 HG23 -0.01 -0.04 -0.03 -0.04 0.95 0.83 1gerB1 PRO 49 HA 0.02 0.05 0.47 -0.51 4.44 4.47 1gerB1 PRO 49 HB2 -0.34 0.04 -0.03 -0.04 2.28 1.91 1gerB1 PRO 49 HB3 -0.16 0.09 0.08 -0.04 2.02 1.99 1gerB1 PRO 49 HG2 -1.00 -0.03 -0.15 -0.04 2.03 0.81 1gerB1 PRO 49 HG3 -0.48 0.33 -0.26 -0.04 2.03 1.59 1gerB1 PRO 49 HD2 -0.18 -0.06 -0.22 -0.04 3.68 3.18 1gerB1 PRO 49 HD3 -0.15 0.41 0.06 -0.04 3.65 3.93 1gerB1 LYS 50 H -0.01 0.50 -0.36 -0.55 8.42 8.00 1gerB1 LYS 50 HA 0.45 0.04 0.31 -0.75 4.32 4.36 1gerB1 LYS 50 HB2 0.32 0.01 -0.06 -0.04 1.87 2.10 1gerB1 LYS 50 HB3 0.08 0.11 -0.02 -0.04 1.79 1.92 1gerB1 LYS 50 HG2 0.20 0.01 -0.09 -0.04 1.46 1.54 1gerB1 LYS 50 HG3 0.18 -0.10 -0.11 -0.04 1.46 1.39 1gerB1 LYS 50 HD2 -0.06 0.05 -0.55 -0.04 1.69 1.09 1gerB1 LYS 50 HD3 0.08 -0.02 -0.11 -0.04 1.68 1.59 1gerB1 LYS 50 HE2 -0.13 0.16 0.00 -0.04 2.99 2.98 1gerB1 LYS 50 HE3 -0.20 -0.05 -0.04 -0.04 2.99 2.66 1gerB1 LYS 51 H -0.03 0.56 0.00 -0.55 8.42 8.40 1gerB1 LYS 51 HA -0.22 -0.01 0.45 -0.75 4.32 3.78 1gerB1 LYS 51 HB2 -0.36 0.00 0.17 -0.04 1.87 1.64 1gerB1 LYS 51 HB3 -0.08 0.14 0.19 -0.04 1.79 1.99 1gerB1 LYS 51 HG2 -0.17 -0.01 -0.01 -0.04 1.46 1.23 1gerB1 LYS 51 HG3 -0.15 -0.00 -0.09 -0.04 1.46 1.18 1gerB1 LYS 51 HD2 -0.92 -0.02 0.07 -0.04 1.69 0.77 1gerB1 LYS 51 HD3 -1.47 -0.03 0.02 -0.04 1.68 0.15 1gerB1 LYS 51 HE2 -0.08 0.03 -0.02 -0.04 2.99 2.88 1gerB1 LYS 51 HE3 -0.47 -0.03 -0.02 -0.04 2.99 2.42 1gerB1 VAL 52 H 0.08 0.45 -0.21 -0.55 8.24 8.01 1gerB1 VAL 52 HA 0.18 0.00 0.39 -0.75 4.13 3.95 1gerB1 VAL 52 HB 0.08 0.13 0.15 -0.04 2.12 2.45 1gerB1 VAL 52 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 1gerB1 VAL 52 HG23 0.07 0.06 0.03 -0.04 0.95 1.07 1gerB1 MET 53 H 0.19 0.50 -0.18 -0.55 8.47 8.43 1gerB1 MET 53 HA 0.15 0.02 0.47 -0.75 4.52 4.41 1gerB1 MET 53 HB2 0.33 0.09 0.10 -0.04 2.15 2.63 1gerB1 MET 53 HB3 0.32 -0.03 -0.01 -0.04 2.03 2.26 1gerB1 MET 53 HG2 0.28 0.35 0.08 -0.04 2.63 3.30 1gerB1 MET 53 HG3 0.41 -0.04 -0.06 -0.04 2.56 2.83 1gerB1 MET 53 HE3 -0.13 0.01 -0.07 -0.04 2.10 1.87 1gerB1 TRP 54 H 0.29 0.52 -0.12 -0.55 7.97 8.11 1gerB1 TRP 54 HA 0.09 0.04 0.50 -0.75 4.62 4.50 1gerB1 TRP 54 HB2 -0.02 0.04 0.11 -0.04 3.23 3.31 1gerB1 TRP 54 HB3 -0.25 0.09 0.20 -0.04 3.23 3.23 1gerB1 TRP 54 HD1 0.12 0.07 -0.05 -0.04 7.22 7.33 1gerB1 TRP 54 HE1 -0.25 0.21 -0.24 -0.04 10.20 9.88 1gerB1 TRP 54 HE3 -0.71 0.10 -0.09 -0.04 7.59 6.85 1gerB1 TRP 54 HZ2 -0.06 -0.01 -0.00 -0.04 7.44 7.32 1gerB1 TRP 54 HZ3 0.02 -0.01 -0.04 -0.04 7.13 7.06 1gerB1 TRP 54 HH2 0.12 -0.10 -0.01 -0.04 7.19 7.16 1gerB1 HIS 55 H 0.14 0.54 -0.17 -0.55 8.41 8.38 1gerB1 HIS 55 HA -0.17 -0.03 0.35 -0.75 4.63 4.03 1gerB1 HIS 55 HB2 0.05 0.16 0.16 -0.04 3.26 3.60 1gerB1 HIS 55 HB3 -0.01 -0.05 0.01 -0.04 3.20 3.11 1gerB1 HIS 55 HD2 0.06 -0.00 -0.07 -0.04 6.97 6.92 1gerB1 HIS 55 HE1 0.32 -0.05 -0.02 -0.04 7.75 7.94 1gerB1 ALA 56 H 0.11 0.40 -0.21 -0.55 8.40 8.15 1gerB1 ALA 56 HA 0.01 -0.01 0.43 -0.75 4.34 4.01 1gerB1 ALA 56 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 1gerB1 ALA 57 H 0.03 0.55 -0.13 -0.55 8.40 8.30 1gerB1 ALA 57 HA -0.03 0.11 0.32 -0.75 4.34 3.99 1gerB1 ALA 57 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 1gerB1 GLN 58 H -0.28 0.64 -0.07 -0.55 8.47 8.21 1gerB1 GLN 58 HA -0.10 -0.01 0.41 -0.75 4.36 3.91 1gerB1 GLN 58 HB2 -0.20 0.13 0.14 -0.04 2.15 2.18 1gerB1 GLN 58 HB3 -0.18 -0.09 0.03 -0.04 2.02 1.73 1gerB1 GLN 58 HG2 -1.19 0.31 -0.01 -0.04 2.40 1.47 1gerB1 GLN 58 HG3 -0.99 -0.11 -0.02 -0.04 2.39 1.22 1gerB1 GLN 58 HE21 -0.67 -0.02 -0.07 -0.04 6.97 6.16 1gerB1 GLN 58 HE22 -0.87 0.10 -0.08 -0.04 7.69 6.80 1gerB1 ILE 59 H -0.06 0.53 -0.16 -0.55 8.25 8.02 1gerB1 ILE 59 HA -0.03 -0.03 0.46 -0.75 4.18 3.82 1gerB1 ILE 59 HB -0.05 0.13 0.19 -0.04 1.89 2.12 1gerB1 ILE 59 HG12 -0.05 -0.06 0.03 -0.04 1.49 1.36 1gerB1 ILE 59 HG13 -0.04 0.14 0.09 -0.04 1.21 1.35 1gerB1 ILE 59 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.75 1gerB1 ILE 59 HD13 -0.04 -0.03 -0.03 -0.04 0.88 0.75 1gerB1 ARG 60 H -0.08 0.61 -0.04 -0.55 8.46 8.40 1gerB1 ARG 60 HA -0.08 -0.05 0.35 -0.75 4.34 3.81 1gerB1 ARG 60 HB2 -0.21 -0.01 0.17 -0.04 1.90 1.81 1gerB1 ARG 60 HB3 -0.11 0.30 0.18 -0.04 1.80 2.13 1gerB1 ARG 60 HG2 -0.12 -0.11 0.10 -0.04 1.67 1.51 1gerB1 ARG 60 HG3 -0.22 -0.11 0.07 -0.04 1.67 1.37 1gerB1 ARG 60 HD2 -0.22 0.03 0.02 -0.04 3.22 3.01 1gerB1 ARG 60 HD3 -0.16 0.27 -0.05 -0.04 3.22 3.24 1gerB1 GLU 61 H 0.01 0.59 -0.12 -0.55 8.60 8.53 1gerB1 GLU 61 HA -0.01 0.05 0.48 -0.75 4.29 4.06 1gerB1 GLU 61 HB2 0.18 0.08 0.16 -0.04 2.09 2.48 1gerB1 GLU 61 HB3 0.20 -0.10 0.01 -0.04 1.99 2.06 1gerB1 GLU 61 HG2 0.00 0.00 0.08 -0.04 2.34 2.38 1gerB1 GLU 61 HG3 0.02 0.22 0.16 -0.04 2.34 2.69 1gerB1 ALA 62 H 0.11 0.64 -0.05 -0.55 8.40 8.56 1gerB1 ALA 62 HA 0.29 -0.07 0.55 -0.75 4.34 4.35 1gerB1 ALA 62 HB3 0.05 0.03 0.15 -0.04 1.41 1.59 1gerB1 ILE 63 H 0.02 0.54 -0.18 -0.55 8.25 8.08 1gerB1 ILE 63 HA 0.01 -0.01 0.31 -0.75 4.18 3.73 1gerB1 ILE 63 HB 0.01 0.14 0.17 -0.04 1.89 2.18 1gerB1 ILE 63 HG12 -0.03 -0.07 -0.02 -0.04 1.49 1.33 1gerB1 ILE 63 HG13 -0.03 0.10 0.06 -0.04 1.21 1.30 1gerB1 ILE 63 HG23 0.03 -0.03 -0.16 -0.04 0.93 0.73 1gerB1 ILE 63 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.70 1gerB1 HIS 64 H 0.09 0.44 -0.03 -0.55 8.41 8.36 1gerB1 HIS 64 HA -0.02 0.12 0.63 -0.75 4.63 4.60 1gerB1 HIS 64 HB2 -0.05 -0.09 0.03 -0.04 3.26 3.11 1gerB1 HIS 64 HB3 -0.08 0.13 0.14 -0.04 3.20 3.36 1gerB1 HIS 64 HD2 -0.02 -0.05 0.02 -0.04 6.97 6.87 1gerB1 HIS 64 HE1 -0.05 -0.01 0.00 -0.04 7.75 7.65 1gerB1 MET 65 H -0.09 0.49 0.18 -0.55 8.47 8.51 1gerB1 MET 65 HA -0.37 0.19 0.91 -0.75 4.52 4.50 1gerB1 MET 65 HB2 -0.33 -0.02 0.13 -0.04 2.15 1.89 1gerB1 MET 65 HB3 -0.87 -0.02 0.19 -0.04 2.03 1.28 1gerB1 MET 65 HG2 -1.28 -0.05 -0.10 -0.04 2.63 1.15 1gerB1 MET 65 HG3 -0.95 0.03 0.06 -0.04 2.56 1.65 1gerB1 MET 65 HE3 -0.20 -0.01 0.02 -0.04 2.10 1.88 1gerB1 TYR 66 H -0.07 0.43 0.21 -0.55 8.29 8.30 1gerB1 TYR 66 HA 0.06 0.06 0.58 -0.75 4.56 4.51 1gerB1 TYR 66 HB2 -0.06 0.02 0.16 -0.04 3.06 3.15 1gerB1 TYR 66 HB3 -0.14 -0.00 0.04 -0.04 2.98 2.83 1gerB1 TYR 66 HD2 0.03 -0.00 -0.15 -0.04 7.15 6.99 1gerB1 TYR 66 HE2 0.18 0.09 -0.03 -0.04 6.85 7.04 1gerB1 GLY 67 H 0.13 0.47 0.03 -0.55 8.43 8.52 1gerB1 GLY 67 HA2 0.26 -0.10 0.28 -0.51 4.01 3.94 1gerB1 GLY 67 HA3 0.15 0.18 0.34 -0.51 4.01 4.18 1gerB1 PRO 68 HA 0.09 0.13 0.35 -0.51 4.44 4.50 1gerB1 PRO 68 HB2 0.02 0.01 0.06 -0.04 2.28 2.33 1gerB1 PRO 68 HB3 0.02 -0.05 0.10 -0.04 2.02 2.05 1gerB1 PRO 68 HG2 -0.06 0.14 0.04 -0.04 2.03 2.10 1gerB1 PRO 68 HG3 0.02 0.04 0.11 -0.04 2.03 2.16 1gerB1 PRO 68 HD2 0.04 0.21 -0.60 -0.04 3.68 3.28 1gerB1 PRO 68 HD3 0.05 0.17 -0.23 -0.04 3.65 3.59 1gerB1 ASP 69 H 0.12 0.38 -0.17 -0.55 8.40 8.19 1gerB1 ASP 69 HA -0.01 0.04 0.43 -0.75 4.63 4.34 1gerB1 ASP 69 HB2 0.07 0.14 0.15 -0.04 2.71 3.03 1gerB1 ASP 69 HB3 -0.06 0.10 0.22 -0.04 2.70 2.92 1gerB1 TYR 70 H 0.30 0.34 -0.36 -0.55 8.29 8.02 1gerB1 TYR 70 HA 0.00 0.13 0.80 -0.75 4.56 4.73 1gerB1 TYR 70 HB2 0.26 0.09 0.09 -0.04 3.06 3.46 1gerB1 TYR 70 HB3 0.21 -0.08 0.14 -0.04 2.98 3.21 1gerB1 TYR 70 HD2 0.06 0.11 -0.06 -0.04 7.15 7.22 1gerB1 TYR 70 HE2 -0.14 -0.01 -0.01 -0.04 6.85 6.65 1gerB1 GLY 71 H 0.03 0.52 -0.33 -0.55 8.43 8.10 1gerB1 GLY 71 HA2 -0.09 -0.00 0.27 -0.51 4.01 3.67 1gerB1 GLY 71 HA3 -0.22 0.08 0.64 -0.51 4.01 3.99 1gerB1 PHE 72 H 0.16 0.53 -0.15 -0.55 8.34 8.33 1gerB1 PHE 72 HA 0.03 0.10 0.70 -0.75 4.62 4.69 1gerB1 PHE 72 HB2 0.04 -0.01 -0.01 -0.04 3.15 3.13 1gerB1 PHE 72 HB3 0.02 -0.04 -0.11 -0.04 3.06 2.89 1gerB1 PHE 72 HD2 0.04 0.03 -0.05 -0.04 7.28 7.27 1gerB1 PHE 72 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.29 1gerB1 PHE 72 HZ 0.01 -0.05 -0.03 -0.04 7.32 7.21 1gerB1 ASP 73 H 0.07 0.22 0.12 -0.55 8.40 8.26 1gerB1 ASP 73 HA 0.06 0.11 0.77 -0.75 4.63 4.82 1gerB1 ASP 73 HB2 0.02 0.04 0.05 -0.04 2.71 2.77 1gerB1 ASP 73 HB3 0.03 -0.01 0.18 -0.04 2.70 2.85 1gerB1 THR 74 H 0.06 0.31 0.07 -0.55 8.28 8.17 1gerB1 THR 74 HA 0.06 0.12 0.86 -0.75 4.39 4.68 1gerB1 THR 74 HB 0.04 -0.02 -0.12 -0.04 4.32 4.17 1gerB1 THR 74 HG23 0.08 -0.02 -0.29 -0.04 1.22 0.96 1gerB1 THR 75 H 0.04 0.19 0.12 -0.55 8.28 8.07 1gerB1 THR 75 HA 0.05 0.19 0.82 -0.75 4.39 4.69 1gerB1 THR 75 HB 0.03 -0.04 0.10 -0.04 4.32 4.37 1gerB1 THR 75 HG23 0.03 -0.01 -0.19 -0.04 1.22 1.01 1gerB1 ILE 76 H 0.05 0.25 0.01 -0.55 8.25 8.00 1gerB1 ILE 76 HA 0.03 0.08 0.81 -0.75 4.18 4.35 1gerB1 ILE 76 HB 0.03 0.04 0.11 -0.04 1.89 2.02 1gerB1 ILE 76 HG12 0.01 -0.00 -0.04 -0.04 1.49 1.42 1gerB1 ILE 76 HG13 0.05 0.01 -0.07 -0.04 1.21 1.16 1gerB1 ILE 76 HG23 0.05 -0.02 -0.25 -0.04 0.93 0.67 1gerB1 ILE 76 HD13 -0.04 0.02 -0.01 -0.04 0.88 0.80 1gerB1 ASN 77 H 0.04 0.21 0.03 -0.55 8.53 8.27 1gerB1 ASN 77 HA 0.03 0.10 0.47 -0.75 4.76 4.61 1gerB1 ASN 77 HB2 0.04 -0.03 0.09 -0.04 2.88 2.94 1gerB1 ASN 77 HB3 0.03 -0.01 0.02 -0.04 2.79 2.79 1gerB1 ASN 77 HD21 0.03 0.01 0.05 -0.04 7.03 7.07 1gerB1 ASN 77 HD22 0.03 -0.03 0.07 -0.04 7.74 7.78 1gerB1 LYS 78 H 0.07 0.22 -0.06 -0.55 8.42 8.09 1gerB1 LYS 78 HA 0.07 0.14 0.42 -0.75 4.32 4.20 1gerB1 LYS 78 HB2 0.04 0.15 -0.22 -0.04 1.87 1.79 1gerB1 LYS 78 HB3 0.06 -0.08 -0.05 -0.04 1.79 1.67 1gerB1 LYS 78 HG2 0.05 -0.06 -0.37 -0.04 1.46 1.04 1gerB1 LYS 78 HG3 0.04 0.07 0.02 -0.04 1.46 1.54 1gerB1 LYS 78 HD2 0.02 0.05 -0.03 -0.04 1.69 1.69 1gerB1 LYS 78 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.57 1gerB1 LYS 78 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1gerB1 LYS 78 HE3 0.01 -0.11 -0.07 -0.04 2.99 2.79 1gerB1 PHE 79 H 0.19 0.27 0.05 -0.55 8.34 8.29 1gerB1 PHE 79 HA 0.04 0.17 0.85 -0.75 4.62 4.93 1gerB1 PHE 79 HB2 0.04 0.08 0.08 -0.04 3.15 3.30 1gerB1 PHE 79 HB3 0.05 0.01 0.20 -0.04 3.06 3.29 1gerB1 PHE 79 HD2 0.08 0.02 0.02 -0.04 7.28 7.36 1gerB1 PHE 79 HE2 0.21 0.01 -0.06 -0.04 7.38 7.51 1gerB1 PHE 79 HZ 0.21 -0.01 -0.06 -0.04 7.32 7.42 1gerB1 ASN 80 H 0.14 0.24 -0.06 -0.55 8.53 8.30 1gerB1 ASN 80 HA -0.08 0.16 0.83 -0.75 4.76 4.92 1gerB1 ASN 80 HB2 0.02 0.10 0.04 -0.04 2.88 3.00 1gerB1 ASN 80 HB3 0.01 -0.02 0.20 -0.04 2.79 2.94 1gerB1 ASN 80 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 1gerB1 ASN 80 HD22 0.01 0.07 0.01 -0.04 7.74 7.78 1gerB1 TRP 81 H -0.16 0.34 0.13 -0.55 7.97 7.74 1gerB1 TRP 81 HA -0.53 0.07 0.38 -0.75 4.62 3.79 1gerB1 TRP 81 HB2 -0.47 0.06 0.11 -0.04 3.23 2.89 1gerB1 TRP 81 HB3 -0.23 0.03 0.15 -0.04 3.23 3.14 1gerB1 TRP 81 HD1 -0.10 0.10 -0.26 -0.04 7.22 6.92 1gerB1 TRP 81 HE1 -0.09 0.46 -0.37 -0.04 10.20 10.16 1gerB1 TRP 81 HE3 -0.03 0.00 -0.04 -0.04 7.59 7.48 1gerB1 TRP 81 HZ2 -0.20 0.14 -0.16 -0.04 7.44 7.18 1gerB1 TRP 81 HZ3 0.17 0.03 -0.07 -0.04 7.13 7.22 1gerB1 TRP 81 HH2 -0.13 0.01 -0.09 -0.04 7.19 6.93 1gerB1 GLU 82 H 0.03 0.11 -0.13 -0.55 8.60 8.06 1gerB1 GLU 82 HA -0.04 0.14 0.38 -0.75 4.29 4.02 1gerB1 GLU 82 HB2 0.05 0.09 0.10 -0.04 2.09 2.30 1gerB1 GLU 82 HB3 0.00 -0.06 0.07 -0.04 1.99 1.97 1gerB1 GLU 82 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 1gerB1 GLU 82 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1gerB1 THR 83 H -0.05 0.12 -0.28 -0.55 8.28 7.52 1gerB1 THR 83 HA -0.04 0.07 0.53 -0.75 4.39 4.21 1gerB1 THR 83 HB -0.01 0.15 0.11 -0.04 4.32 4.53 1gerB1 THR 83 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.10 1gerB1 LEU 84 H -0.12 0.37 -0.13 -0.55 8.37 7.95 1gerB1 LEU 84 HA -0.05 0.02 0.43 -0.75 4.35 4.00 1gerB1 LEU 84 HB2 0.08 -0.01 0.07 -0.04 1.64 1.75 1gerB1 LEU 84 HB3 -0.28 0.11 0.14 -0.04 1.64 1.57 1gerB1 LEU 84 HG -0.29 0.03 -0.26 -0.04 1.64 1.08 1gerB1 LEU 84 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1gerB1 LEU 84 HD23 0.06 0.00 -0.04 -0.04 0.89 0.88 1gerB1 ILE 85 H -0.35 0.58 -0.12 -0.55 8.25 7.81 1gerB1 ILE 85 HA -0.26 0.02 0.37 -0.75 4.18 3.56 1gerB1 ILE 85 HB -0.23 0.01 0.13 -0.04 1.89 1.75 1gerB1 ILE 85 HG12 -1.19 0.26 0.05 -0.04 1.49 0.57 1gerB1 ILE 85 HG13 -0.55 0.12 -0.05 -0.04 1.21 0.69 1gerB1 ILE 85 HG23 -0.11 0.00 -0.05 -0.04 0.93 0.74 1gerB1 ILE 85 HD13 -0.91 -0.03 -0.08 -0.04 0.88 -0.17 1gerB1 ALA 86 H -0.10 0.65 -0.11 -0.55 8.40 8.29 1gerB1 ALA 86 HA -0.04 -0.00 0.46 -0.75 4.34 4.00 1gerB1 ALA 86 HB3 -0.03 0.02 0.15 -0.04 1.41 1.50 1gerB1 SER 87 H -0.05 0.62 -0.08 -0.55 8.46 8.41 1gerB1 SER 87 HA -0.02 -0.02 0.37 -0.75 4.49 4.06 1gerB1 SER 87 HB2 -0.04 0.10 0.13 -0.04 3.95 4.09 1gerB1 SER 87 HB3 -0.04 -0.06 0.06 -0.04 3.93 3.84 1gerB1 ARG 88 H -0.05 0.58 -0.19 -0.55 8.46 8.25 1gerB1 ARG 88 HA 0.04 -0.04 0.39 -0.75 4.34 3.98 1gerB1 ARG 88 HB2 -0.06 0.11 0.13 -0.04 1.90 2.05 1gerB1 ARG 88 HB3 -0.06 0.14 0.21 -0.04 1.80 2.04 1gerB1 ARG 88 HG2 0.01 -0.04 -0.05 -0.04 1.67 1.54 1gerB1 ARG 88 HG3 0.04 -0.08 0.07 -0.04 1.67 1.65 1gerB1 ARG 88 HD2 0.07 -0.01 0.07 -0.04 3.22 3.31 1gerB1 ARG 88 HD3 -0.05 0.03 -0.02 -0.04 3.22 3.14 1gerB1 THR 89 H -0.04 0.73 -0.01 -0.55 8.28 8.42 1gerB1 THR 89 HA -0.04 -0.01 0.36 -0.75 4.39 3.95 1gerB1 THR 89 HB -0.02 0.09 0.18 -0.04 4.32 4.52 1gerB1 THR 89 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.10 1gerB1 ALA 90 H -0.01 0.68 -0.07 -0.55 8.40 8.46 1gerB1 ALA 90 HA -0.01 -0.02 0.41 -0.75 4.34 3.96 1gerB1 ALA 90 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1gerB1 TYR 91 H 0.10 0.49 -0.33 -0.55 8.29 7.99 1gerB1 TYR 91 HA -0.07 -0.02 0.32 -0.75 4.56 4.04 1gerB1 TYR 91 HB2 -0.05 0.05 0.13 -0.04 3.06 3.14 1gerB1 TYR 91 HB3 -0.06 0.23 0.22 -0.04 2.98 3.33 1gerB1 TYR 91 HD2 -0.05 0.03 -0.00 -0.04 7.15 7.08 1gerB1 TYR 91 HE2 -0.04 -0.03 -0.03 -0.04 6.85 6.71 1gerB1 ILE 92 H -0.05 0.57 0.03 -0.55 8.25 8.25 1gerB1 ILE 92 HA -0.40 -0.04 0.59 -0.75 4.18 3.57 1gerB1 ILE 92 HB -0.15 0.14 0.20 -0.04 1.89 2.04 1gerB1 ILE 92 HG12 -0.16 0.06 0.13 -0.04 1.49 1.48 1gerB1 ILE 92 HG13 -0.08 -0.02 0.08 -0.04 1.21 1.14 1gerB1 ILE 92 HG23 -0.36 -0.03 -0.11 -0.04 0.93 0.39 1gerB1 ILE 92 HD13 -0.08 -0.02 0.03 -0.04 0.88 0.77 1gerB1 ASP 93 H -0.16 0.65 -0.10 -0.55 8.40 8.25 1gerB1 ASP 93 HA -0.19 -0.03 0.56 -0.75 4.63 4.20 1gerB1 ASP 93 HB2 -0.05 0.16 0.21 -0.04 2.71 2.99 1gerB1 ASP 93 HB3 -0.02 -0.06 0.05 -0.04 2.70 2.64 1gerB1 ARG 94 H -0.12 0.62 -0.09 -0.55 8.46 8.31 1gerB1 ARG 94 HA -0.07 -0.00 0.43 -0.75 4.34 3.94 1gerB1 ARG 94 HB2 -0.11 0.21 0.18 -0.04 1.90 2.14 1gerB1 ARG 94 HB3 -0.09 -0.07 -0.04 -0.04 1.80 1.56 1gerB1 ARG 94 HG2 -0.03 -0.06 0.06 -0.04 1.67 1.60 1gerB1 ARG 94 HG3 -0.02 0.12 0.07 -0.04 1.67 1.80 1gerB1 ARG 94 HD2 0.05 -0.01 0.00 -0.04 3.22 3.22 1gerB1 ARG 94 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 1gerB1 ILE 95 H -0.34 0.46 -0.20 -0.55 8.25 7.63 1gerB1 ILE 95 HA -0.33 0.02 0.59 -0.75 4.18 3.70 1gerB1 ILE 95 HB -0.40 0.17 0.20 -0.04 1.89 1.82 1gerB1 ILE 95 HG12 -0.43 -0.07 0.02 -0.04 1.49 0.98 1gerB1 ILE 95 HG13 -0.62 0.12 0.05 -0.04 1.21 0.72 1gerB1 ILE 95 HG23 -0.43 -0.04 -0.11 -0.04 0.93 0.31 1gerB1 ILE 95 HD13 -0.72 -0.03 -0.03 -0.04 0.88 0.07 1gerB1 HIS 96 H -0.25 0.60 -0.08 -0.55 8.41 8.14 1gerB1 HIS 96 HA 0.05 -0.06 0.39 -0.75 4.63 4.25 1gerB1 HIS 96 HB2 -0.03 0.28 0.26 -0.04 3.26 3.72 1gerB1 HIS 96 HB3 0.00 -0.08 0.06 -0.04 3.20 3.14 1gerB1 HIS 96 HD2 0.06 -0.06 -0.04 -0.04 6.97 6.88 1gerB1 HIS 96 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.62 1gerB1 THR 97 H 0.01 0.54 -0.14 -0.55 8.28 8.14 1gerB1 THR 97 HA 0.02 -0.03 0.37 -0.75 4.39 4.00 1gerB1 THR 97 HB -0.03 0.15 0.19 -0.04 4.32 4.59 1gerB1 THR 97 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1gerB1 SER 98 H -0.10 0.50 -0.15 -0.55 8.46 8.16 1gerB1 SER 98 HA -0.05 0.00 0.41 -0.75 4.49 4.10 1gerB1 SER 98 HB2 -0.31 0.13 0.19 -0.04 3.95 3.92 1gerB1 SER 98 HB3 -0.15 -0.07 0.03 -0.04 3.93 3.70 1gerB1 TYR 99 H -0.08 0.59 -0.15 -0.55 8.29 8.10 1gerB1 TYR 99 HA -0.01 0.02 0.51 -0.75 4.56 4.32 1gerB1 TYR 99 HB2 0.01 0.17 0.17 -0.04 3.06 3.37 1gerB1 TYR 99 HB3 -0.01 -0.09 -0.02 -0.04 2.98 2.82 1gerB1 TYR 99 HD2 0.02 0.02 -0.11 -0.04 7.15 7.04 1gerB1 TYR 99 HE2 -0.01 -0.04 -0.06 -0.04 6.85 6.71 1gerB1 GLU 100 H 0.10 0.61 -0.05 -0.55 8.60 8.71 1gerB1 GLU 100 HA 0.04 -0.03 0.35 -0.75 4.29 3.90 1gerB1 GLU 100 HB2 0.03 0.14 0.19 -0.04 2.09 2.41 1gerB1 GLU 100 HB3 0.02 -0.01 0.00 -0.04 1.99 1.96 1gerB1 GLU 100 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 1gerB1 GLU 100 HG3 0.04 -0.04 0.03 -0.04 2.34 2.32 1gerB1 ASN 101 H 0.03 0.54 -0.22 -0.55 8.53 8.34 1gerB1 ASN 101 HA 0.01 0.01 0.34 -0.75 4.76 4.37 1gerB1 ASN 101 HB2 0.00 0.02 0.11 -0.04 2.88 2.97 1gerB1 ASN 101 HB3 0.00 0.15 0.21 -0.04 2.79 3.11 1gerB1 ASN 101 HD21 -0.00 -0.00 0.00 -0.04 7.03 6.99 1gerB1 ASN 101 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 1gerB1 VAL 102 H 0.05 0.42 -0.15 -0.55 8.24 8.01 1gerB1 VAL 102 HA 0.01 0.03 0.25 -0.75 4.13 3.67 1gerB1 VAL 102 HB 0.09 0.07 0.16 -0.04 2.12 2.40 1gerB1 VAL 102 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 1gerB1 VAL 102 HG23 0.04 0.03 0.04 -0.04 0.95 1.01 1gerB1 LEU 103 H 0.03 0.56 -0.11 -0.55 8.37 8.31 1gerB1 LEU 103 HA -0.01 0.04 0.39 -0.75 4.35 4.02 1gerB1 LEU 103 HB2 0.00 0.09 0.12 -0.04 1.64 1.80 1gerB1 LEU 103 HB3 -0.02 -0.01 -0.04 -0.04 1.64 1.53 1gerB1 LEU 103 HG -0.00 0.07 0.01 -0.04 1.64 1.68 1gerB1 LEU 103 HD13 -0.04 -0.04 -0.14 -0.04 0.93 0.67 1gerB1 LEU 103 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.69 1gerB1 GLY 104 H 0.01 0.59 -0.17 -0.55 8.43 8.31 1gerB1 GLY 104 HA2 -0.00 0.03 0.40 -0.51 4.01 3.93 1gerB1 GLY 104 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 1gerB1 LYS 105 H 0.00 0.60 -0.00 -0.55 8.42 8.46 1gerB1 LYS 105 HA -0.00 -0.01 0.37 -0.75 4.32 3.93 1gerB1 LYS 105 HB2 -0.00 0.09 0.06 -0.04 1.87 1.97 1gerB1 LYS 105 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.76 1gerB1 LYS 105 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.40 1gerB1 LYS 105 HG3 0.00 0.24 0.08 -0.04 1.46 1.74 1gerB1 LYS 105 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 1gerB1 LYS 105 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.61 1gerB1 LYS 105 HE2 -0.00 -0.04 -0.10 -0.04 2.99 2.81 1gerB1 LYS 105 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1gerB1 ASN 106 H -0.01 0.28 -0.67 -0.55 8.53 7.59 1gerB1 ASN 106 HA -0.02 0.14 0.73 -0.75 4.76 4.85 1gerB1 ASN 106 HB2 -0.02 0.04 0.13 -0.04 2.88 2.99 1gerB1 ASN 106 HB3 -0.03 -0.07 0.08 -0.04 2.79 2.73 1gerB1 ASN 106 HD21 -0.03 -0.08 -0.05 -0.04 7.03 6.83 1gerB1 ASN 106 HD22 -0.02 -0.11 -0.09 -0.04 7.74 7.48 1gerB1 ASN 107 H -0.00 0.51 -0.31 -0.55 8.53 8.17 1gerB1 ASN 107 HA 0.00 -0.01 0.32 -0.75 4.76 4.32 1gerB1 ASN 107 HB2 0.00 0.20 -0.09 -0.04 2.88 2.94 1gerB1 ASN 107 HB3 0.01 -0.11 0.17 -0.04 2.79 2.81 1gerB1 ASN 107 HD21 -0.00 -0.04 -0.06 -0.04 7.03 6.89 1gerB1 ASN 107 HD22 -0.01 0.06 -0.20 -0.04 7.74 7.55 1gerB1 VAL 108 H -0.01 0.46 -0.16 -0.55 8.24 7.98 1gerB1 VAL 108 HA -0.01 0.18 0.74 -0.75 4.13 4.29 1gerB1 VAL 108 HB -0.03 -0.05 -0.03 -0.04 2.12 1.97 1gerB1 VAL 108 HG13 -0.08 -0.05 -0.44 -0.04 0.97 0.36 1gerB1 VAL 108 HG23 -0.03 0.00 -0.18 -0.04 0.95 0.71 1gerB1 ASP 109 H -0.02 0.66 0.35 -0.55 8.40 8.84 1gerB1 ASP 109 HA -0.00 0.11 0.64 -0.75 4.63 4.62 1gerB1 ASP 109 HB2 -0.05 -0.04 0.19 -0.04 2.71 2.76 1gerB1 ASP 109 HB3 0.02 -0.02 -0.09 -0.04 2.70 2.57 1gerB1 VAL 110 H -0.03 0.22 0.16 -0.55 8.24 8.05 1gerB1 VAL 110 HA -0.09 0.17 0.74 -0.75 4.13 4.20 1gerB1 VAL 110 HB -0.03 0.01 0.13 -0.04 2.12 2.19 1gerB1 VAL 110 HG13 -0.05 -0.03 -0.17 -0.04 0.97 0.68 1gerB1 VAL 110 HG23 -0.04 0.03 -0.13 -0.04 0.95 0.77 1gerB1 ILE 111 H -0.09 0.68 0.36 -0.55 8.25 8.65 1gerB1 ILE 111 HA -0.04 0.15 0.77 -0.75 4.18 4.31 1gerB1 ILE 111 HB -0.09 -0.08 0.01 -0.04 1.89 1.69 1gerB1 ILE 111 HG12 -0.03 0.06 -0.22 -0.04 1.49 1.26 1gerB1 ILE 111 HG13 -0.10 0.00 -0.40 -0.04 1.21 0.67 1gerB1 ILE 111 HG23 -0.04 -0.00 -0.30 -0.04 0.93 0.56 1gerB1 ILE 111 HD13 -0.10 -0.00 -0.19 -0.04 0.88 0.55 1gerB1 LYS 112 H -0.03 0.22 0.10 -0.55 8.42 8.16 1gerB1 LYS 112 HA -0.03 0.29 0.88 -0.75 4.32 4.70 1gerB1 LYS 112 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.83 1gerB1 LYS 112 HB3 -0.01 -0.02 0.19 -0.04 1.79 1.91 1gerB1 LYS 112 HG2 -0.00 -0.02 -0.16 -0.04 1.46 1.23 1gerB1 LYS 112 HG3 -0.02 0.15 0.03 -0.04 1.46 1.57 1gerB1 LYS 112 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.58 1gerB1 LYS 112 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.58 1gerB1 LYS 112 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1gerB1 LYS 112 HE3 -0.01 0.12 -0.13 -0.04 2.99 2.93 1gerB1 GLY 113 H -0.02 0.39 0.02 -0.55 8.43 8.28 1gerB1 GLY 113 HA2 0.04 0.08 0.23 -0.51 4.01 3.85 1gerB1 GLY 113 HA3 0.02 0.08 0.47 -0.51 4.01 4.07 1gerB1 PHE 114 H 0.17 0.19 0.14 -0.55 8.34 8.28 1gerB1 PHE 114 HA -0.03 0.01 0.71 -0.75 4.62 4.55 1gerB1 PHE 114 HB2 -0.01 -0.01 0.06 -0.04 3.15 3.14 1gerB1 PHE 114 HB3 -0.01 0.02 0.17 -0.04 3.06 3.19 1gerB1 PHE 114 HD2 -0.01 -0.05 -0.15 -0.04 7.28 7.04 1gerB1 PHE 114 HE2 0.01 0.09 -0.05 -0.04 7.38 7.38 1gerB1 PHE 114 HZ 0.01 -0.15 -0.15 -0.04 7.32 6.98 1gerB1 ALA 115 H -0.49 0.05 0.13 -0.55 8.40 7.55 1gerB1 ALA 115 HA -0.11 0.33 0.74 -0.75 4.34 4.56 1gerB1 ALA 115 HB3 -0.26 -0.02 -0.06 -0.04 1.41 1.03 1gerB1 ARG 116 H -0.08 0.53 0.36 -0.55 8.46 8.71 1gerB1 ARG 116 HA -0.03 0.09 0.85 -0.75 4.34 4.49 1gerB1 ARG 116 HB2 0.07 0.02 -0.02 -0.04 1.90 1.92 1gerB1 ARG 116 HB3 0.12 -0.04 -0.02 -0.04 1.80 1.82 1gerB1 ARG 116 HG2 0.31 0.10 -0.17 -0.04 1.67 1.87 1gerB1 ARG 116 HG3 0.19 0.01 -0.26 -0.04 1.67 1.57 1gerB1 ARG 116 HD2 0.11 -0.01 -0.04 -0.04 3.22 3.23 1gerB1 ARG 116 HD3 0.17 0.04 0.00 -0.04 3.22 3.40 1gerB1 PHE 117 H 0.26 0.59 0.20 -0.55 8.34 8.84 1gerB1 PHE 117 HA 0.00 0.13 0.69 -0.75 4.62 4.69 1gerB1 PHE 117 HB2 0.01 0.10 0.08 -0.04 3.15 3.30 1gerB1 PHE 117 HB3 0.00 0.03 -0.10 -0.04 3.06 2.95 1gerB1 PHE 117 HD2 -0.00 0.22 -0.05 -0.04 7.28 7.40 1gerB1 PHE 117 HE2 -0.01 0.02 -0.11 -0.04 7.38 7.23 1gerB1 PHE 117 HZ -0.01 -0.02 -0.12 -0.04 7.32 7.13 1gerB1 VAL 118 H 0.17 0.68 0.41 -0.55 8.24 8.95 1gerB1 VAL 118 HA 0.08 0.10 0.74 -0.75 4.13 4.29 1gerB1 VAL 118 HB 0.07 -0.02 -0.04 -0.04 2.12 2.09 1gerB1 VAL 118 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 1gerB1 VAL 118 HG23 0.04 -0.00 -0.22 -0.04 0.95 0.73 1gerB1 ASP 119 H 0.15 0.26 0.28 -0.55 8.40 8.54 1gerB1 ASP 119 HA 0.04 0.29 0.29 -0.75 4.63 4.50 1gerB1 ASP 119 HB2 0.03 -0.05 0.21 -0.04 2.71 2.86 1gerB1 ASP 119 HB3 0.04 0.16 -0.00 -0.04 2.70 2.85 1gerB1 ALA 120 H 0.02 0.21 0.16 -0.55 8.40 8.25 1gerB1 ALA 120 HA -0.03 0.03 0.11 -0.75 4.34 3.70 1gerB1 ALA 120 HB3 -0.02 0.05 0.13 -0.04 1.41 1.53 1gerB1 LYS 121 H 0.08 -0.04 -0.31 -0.55 8.42 7.60 1gerB1 LYS 121 HA 0.11 0.35 1.08 -0.75 4.32 5.11 1gerB1 LYS 121 HB2 0.07 -0.08 0.02 -0.04 1.87 1.84 1gerB1 LYS 121 HB3 0.09 0.05 0.22 -0.04 1.79 2.11 1gerB1 LYS 121 HG2 0.04 -0.13 -0.30 -0.04 1.46 1.04 1gerB1 LYS 121 HG3 0.04 -0.04 -0.02 -0.04 1.46 1.39 1gerB1 LYS 121 HD2 0.02 -0.06 0.04 -0.04 1.69 1.65 1gerB1 LYS 121 HD3 0.05 0.27 0.17 -0.04 1.68 2.13 1gerB1 LYS 121 HE2 0.02 -0.06 -0.16 -0.04 2.99 2.75 1gerB1 LYS 121 HE3 -0.00 0.03 0.02 -0.04 2.99 2.99 1gerB1 THR 122 H 0.15 0.32 -0.04 -0.55 8.28 8.16 1gerB1 THR 122 HA 0.06 0.38 1.11 -0.75 4.39 5.19 1gerB1 THR 122 HB 0.07 -0.20 0.01 -0.04 4.32 4.16 1gerB1 THR 122 HG23 0.05 0.03 -0.16 -0.04 1.22 1.10 1gerB1 LEU 123 H -0.00 0.73 0.41 -0.55 8.37 8.95 1gerB1 LEU 123 HA -0.10 0.21 1.00 -0.75 4.35 4.70 1gerB1 LEU 123 HB2 -0.11 -0.01 -0.07 -0.04 1.64 1.41 1gerB1 LEU 123 HB3 -0.20 -0.04 -0.10 -0.04 1.64 1.26 1gerB1 LEU 123 HG -0.17 0.02 -0.34 -0.04 1.64 1.11 1gerB1 LEU 123 HD13 -0.24 -0.02 -0.23 -0.04 0.93 0.40 1gerB1 LEU 123 HD23 -0.86 0.00 -0.28 -0.04 0.89 -0.28 1gerB1 GLU 124 H -0.05 0.66 0.33 -0.55 8.60 8.99 1gerB1 GLU 124 HA -0.00 0.44 1.01 -0.75 4.29 4.99 1gerB1 GLU 124 HB2 0.02 -0.02 -0.13 -0.04 2.09 1.92 1gerB1 GLU 124 HB3 0.02 -0.06 0.01 -0.04 1.99 1.91 1gerB1 GLU 124 HG2 0.01 0.26 -0.21 -0.04 2.34 2.36 1gerB1 GLU 124 HG3 0.02 0.02 -0.23 -0.04 2.34 2.11 1gerB1 VAL 125 H -0.00 0.77 0.08 -0.55 8.24 8.54 1gerB1 VAL 125 HA -0.00 0.27 0.81 -0.75 4.13 4.46 1gerB1 VAL 125 HB -0.02 0.04 -0.15 -0.04 2.12 1.94 1gerB1 VAL 125 HG13 -0.02 0.00 -0.47 -0.04 0.97 0.44 1gerB1 VAL 125 HG23 -0.08 -0.00 -0.37 -0.04 0.95 0.46 1gerB1 ASN 126 H 0.04 0.18 0.09 -0.55 8.53 8.29 1gerB1 ASN 126 HA 0.02 0.02 0.39 -0.75 4.76 4.45 1gerB1 ASN 126 HB2 0.01 0.17 -0.18 -0.04 2.88 2.83 1gerB1 ASN 126 HB3 0.01 0.02 0.21 -0.04 2.79 2.99 1gerB1 ASN 126 HD21 0.00 0.41 0.05 -0.04 7.03 7.45 1gerB1 ASN 126 HD22 0.00 -0.01 -0.13 -0.04 7.74 7.56 1gerB1 GLY 127 H 0.02 0.05 -0.30 -0.55 8.43 7.65 1gerB1 GLY 127 HA2 0.02 -0.02 0.25 -0.51 4.01 3.75 1gerB1 GLY 127 HA3 0.01 0.09 0.22 -0.51 4.01 3.82 1gerB1 GLU 128 H 0.01 0.39 -0.62 -0.55 8.60 7.84 1gerB1 GLU 128 HA 0.02 0.13 0.74 -0.75 4.29 4.43 1gerB1 GLU 128 HB2 0.01 0.12 0.03 -0.04 2.09 2.21 1gerB1 GLU 128 HB3 0.02 0.02 -0.10 -0.04 1.99 1.89 1gerB1 GLU 128 HG2 0.02 0.01 0.05 -0.04 2.34 2.37 1gerB1 GLU 128 HG3 0.01 0.03 -0.01 -0.04 2.34 2.34 1gerB1 THR 129 H 0.03 0.26 0.23 -0.55 8.28 8.25 1gerB1 THR 129 HA 0.02 0.31 0.86 -0.75 4.39 4.83 1gerB1 THR 129 HB 0.03 0.02 0.13 -0.04 4.32 4.45 1gerB1 THR 129 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 1gerB1 ILE 130 H 0.02 0.60 0.41 -0.55 8.25 8.74 1gerB1 ILE 130 HA 0.09 0.23 0.90 -0.75 4.18 4.64 1gerB1 ILE 130 HB 0.19 0.07 -0.00 -0.04 1.89 2.10 1gerB1 ILE 130 HG12 -0.01 0.02 -0.15 -0.04 1.49 1.31 1gerB1 ILE 130 HG13 -0.02 -0.07 -0.12 -0.04 1.21 0.97 1gerB1 ILE 130 HG23 0.11 -0.03 -0.23 -0.04 0.93 0.74 1gerB1 ILE 130 HD13 -0.10 -0.02 -0.21 -0.04 0.88 0.52 1gerB1 THR 131 H 0.11 0.63 0.42 -0.55 8.28 8.90 1gerB1 THR 131 HA 0.07 0.28 1.10 -0.75 4.39 5.09 1gerB1 THR 131 HB 0.10 -0.08 -0.29 -0.04 4.32 4.01 1gerB1 THR 131 HG23 0.31 0.03 -0.15 -0.04 1.22 1.37 1gerB1 ALA 132 H 0.06 0.57 0.32 -0.55 8.40 8.80 1gerB1 ALA 132 HA -0.40 0.29 0.70 -0.75 4.34 4.18 1gerB1 ALA 132 HB3 0.06 -0.01 -0.27 -0.04 1.41 1.16 1gerB1 ASP 133 H 0.01 0.38 0.22 -0.55 8.40 8.46 1gerB1 ASP 133 HA 0.02 0.08 0.73 -0.75 4.63 4.70 1gerB1 ASP 133 HB2 0.00 0.13 0.15 -0.04 2.71 2.95 1gerB1 ASP 133 HB3 -0.16 -0.05 0.16 -0.04 2.70 2.61 1gerB1 HIS 134 H 0.26 0.23 0.02 -0.55 8.41 8.38 1gerB1 HIS 134 HA 0.32 0.29 0.92 -0.75 4.63 5.41 1gerB1 HIS 134 HB2 0.43 0.05 0.19 -0.04 3.26 3.89 1gerB1 HIS 134 HB3 0.43 -0.07 -0.00 -0.04 3.20 3.51 1gerB1 HIS 134 HD2 0.30 0.11 -0.01 -0.04 6.97 7.32 1gerB1 HIS 134 HE1 0.06 -0.04 0.02 -0.04 7.75 7.75 1gerB1 ILE 135 H 0.30 0.73 0.36 -0.55 8.25 9.10 1gerB1 ILE 135 HA 0.18 0.18 1.04 -0.75 4.18 4.83 1gerB1 ILE 135 HB 0.20 0.05 0.08 -0.04 1.89 2.18 1gerB1 ILE 135 HG12 0.06 -0.05 -0.19 -0.04 1.49 1.28 1gerB1 ILE 135 HG13 0.14 0.03 -0.52 -0.04 1.21 0.82 1gerB1 ILE 135 HG23 0.04 -0.04 -0.25 -0.04 0.93 0.63 1gerB1 ILE 135 HD13 0.12 0.05 -0.24 -0.04 0.88 0.77 1gerB1 LEU 136 H 0.02 0.74 0.39 -0.55 8.37 8.97 1gerB1 LEU 136 HA 0.30 0.20 0.91 -0.75 4.35 5.01 1gerB1 LEU 136 HB2 0.31 0.07 -0.11 -0.04 1.64 1.87 1gerB1 LEU 136 HB3 -0.13 -0.03 0.13 -0.04 1.64 1.57 1gerB1 LEU 136 HG 0.06 -0.09 -0.55 -0.04 1.64 1.02 1gerB1 LEU 136 HD13 0.21 0.02 -0.32 -0.04 0.93 0.80 1gerB1 LEU 136 HD23 0.04 -0.02 -0.20 -0.04 0.89 0.67 1gerB1 ILE 137 H 0.14 0.81 0.34 -0.55 8.25 8.99 1gerB1 ILE 137 HA 0.03 0.08 0.83 -0.75 4.18 4.36 1gerB1 ILE 137 HB 0.11 0.02 0.28 -0.04 1.89 2.26 1gerB1 ILE 137 HG12 0.29 0.00 -0.10 -0.04 1.49 1.64 1gerB1 ILE 137 HG13 0.19 0.14 -0.01 -0.04 1.21 1.49 1gerB1 ILE 137 HG23 0.09 -0.04 0.03 -0.04 0.93 0.96 1gerB1 ILE 137 HD13 0.16 -0.00 -0.04 -0.04 0.88 0.95 1gerB1 ALA 138 H -0.01 0.79 0.16 -0.55 8.40 8.80 1gerB1 ALA 138 HA 0.05 0.19 0.87 -0.75 4.34 4.69 1gerB1 ALA 138 HB3 0.01 -0.02 0.00 -0.04 1.41 1.36 1gerB1 THR 139 H 0.03 0.21 -0.01 -0.55 8.28 7.97 1gerB1 THR 139 HA -0.01 0.07 0.53 -0.75 4.39 4.23 1gerB1 THR 139 HB 0.02 0.10 0.17 -0.04 4.32 4.57 1gerB1 THR 139 HG23 -0.05 -0.02 0.03 -0.04 1.22 1.14 1gerB1 GLY 140 H 0.05 -0.03 -0.09 -0.55 8.43 7.82 1gerB1 GLY 140 HA2 0.07 -0.19 0.30 -0.51 4.01 3.68 1gerB1 GLY 140 HA3 0.05 0.08 0.47 -0.51 4.01 4.10 1gerB1 GLY 141 H 0.07 0.14 0.23 -0.55 8.43 8.33 1gerB1 GLY 141 HA2 0.06 0.13 0.80 -0.51 4.01 4.49 1gerB1 GLY 141 HA3 0.09 -0.00 0.16 -0.51 4.01 3.74 1gerB1 ARG 142 H 0.05 0.61 0.30 -0.55 8.46 8.87 1gerB1 ARG 142 HA 0.07 0.06 0.62 -0.75 4.34 4.34 1gerB1 ARG 142 HB2 0.07 0.07 0.12 -0.04 1.90 2.12 1gerB1 ARG 142 HB3 0.06 0.03 -0.11 -0.04 1.80 1.75 1gerB1 ARG 142 HG2 0.04 0.05 -0.17 -0.04 1.67 1.55 1gerB1 ARG 142 HG3 0.03 0.01 -0.18 -0.04 1.67 1.48 1gerB1 ARG 142 HD2 0.06 0.05 -0.05 -0.04 3.22 3.24 1gerB1 ARG 142 HD3 0.05 -0.05 -0.09 -0.04 3.22 3.10 1gerB1 PRO 143 HA -0.02 0.06 0.73 -0.51 4.44 4.71 1gerB1 PRO 143 HB2 -0.04 0.10 0.13 -0.04 2.28 2.44 1gerB1 PRO 143 HB3 0.00 0.03 0.25 -0.04 2.02 2.26 1gerB1 PRO 143 HG2 0.13 -0.07 0.18 -0.04 2.03 2.22 1gerB1 PRO 143 HG3 0.09 -0.01 0.16 -0.04 2.03 2.23 1gerB1 PRO 143 HD2 0.10 0.18 0.26 -0.04 3.68 4.16 1gerB1 PRO 143 HD3 0.08 0.10 0.25 -0.04 3.65 4.04 1gerB1 SER 144 H -0.09 0.46 0.31 -0.55 8.46 8.60 1gerB1 SER 144 HA -0.16 0.17 0.70 -0.75 4.49 4.45 1gerB1 SER 144 HB2 -0.07 -0.09 -0.17 -0.04 3.95 3.58 1gerB1 SER 144 HB3 -0.09 0.08 -0.06 -0.04 3.93 3.82 1gerB1 HIS 145 H -0.12 0.29 0.12 -0.55 8.41 8.16 1gerB1 HIS 145 HA -0.28 0.13 0.73 -0.75 4.63 4.46 1gerB1 HIS 145 HB2 -0.15 -0.03 0.00 -0.04 3.26 3.04 1gerB1 HIS 145 HB3 -0.32 0.09 0.01 -0.04 3.20 2.94 1gerB1 HIS 145 HD2 0.10 0.03 -0.04 -0.04 6.97 7.01 1gerB1 HIS 145 HE1 0.04 -0.03 -0.08 -0.04 7.75 7.64 1gerB1 PRO 146 HA -0.20 0.07 0.55 -0.51 4.44 4.35 1gerB1 PRO 146 HB2 -0.30 0.11 -0.09 -0.04 2.28 1.97 1gerB1 PRO 146 HB3 -0.29 -0.01 0.02 -0.04 2.02 1.69 1gerB1 PRO 146 HG2 -0.99 0.02 -0.03 -0.04 2.03 1.00 1gerB1 PRO 146 HG3 -1.47 0.04 -0.02 -0.04 2.03 0.53 1gerB1 PRO 146 HD2 -1.52 0.14 0.19 -0.04 3.68 2.44 1gerB1 PRO 146 HD3 -0.78 0.06 0.09 -0.04 3.65 2.98 1gerB1 ASP 147 H -0.13 0.15 0.06 -0.55 8.40 7.93 1gerB1 ASP 147 HA -0.11 0.13 0.73 -0.75 4.63 4.62 1gerB1 ASP 147 HB2 -0.07 0.00 0.09 -0.04 2.71 2.69 1gerB1 ASP 147 HB3 -0.07 -0.01 0.24 -0.04 2.70 2.82 1gerB1 ILE 148 H -0.14 0.38 0.03 -0.55 8.25 7.97 1gerB1 ILE 148 HA -0.05 0.22 0.71 -0.75 4.18 4.30 1gerB1 ILE 148 HB -0.02 0.28 -0.06 -0.04 1.89 2.06 1gerB1 ILE 148 HG12 -0.26 -0.11 -0.33 -0.04 1.49 0.76 1gerB1 ILE 148 HG13 -0.11 -0.14 -0.30 -0.04 1.21 0.63 1gerB1 ILE 148 HG23 -0.06 -0.00 -0.22 -0.04 0.93 0.60 1gerB1 ILE 148 HD13 0.09 -0.00 -0.44 -0.04 0.88 0.49 1gerB1 PRO 149 HA -0.01 -0.01 0.60 -0.51 4.44 4.50 1gerB1 PRO 149 HB2 0.04 0.00 0.10 -0.04 2.28 2.38 1gerB1 PRO 149 HB3 0.02 0.03 0.10 -0.04 2.02 2.14 1gerB1 PRO 149 HG2 0.01 0.07 0.11 -0.04 2.03 2.18 1gerB1 PRO 149 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 1gerB1 PRO 149 HD2 0.00 0.39 0.35 -0.04 3.68 4.38 1gerB1 PRO 149 HD3 -0.02 0.14 0.22 -0.04 3.65 3.95 1gerB1 GLY 150 H -0.03 0.13 0.24 -0.55 8.43 8.23 1gerB1 GLY 150 HA2 -0.16 0.02 0.36 -0.51 4.01 3.72 1gerB1 GLY 150 HA3 0.25 0.35 0.72 -0.51 4.01 4.82 1gerB1 VAL 151 H -0.03 0.39 -0.14 -0.55 8.24 7.92 1gerB1 VAL 151 HA 0.31 0.02 0.25 -0.75 4.13 3.96 1gerB1 VAL 151 HB -0.22 0.06 0.12 -0.04 2.12 2.03 1gerB1 VAL 151 HG13 -0.13 0.00 0.09 -0.04 0.97 0.89 1gerB1 VAL 151 HG23 -0.53 0.03 0.02 -0.04 0.95 0.43 1gerB1 GLU 152 H -0.16 0.00 -0.37 -0.55 8.60 7.53 1gerB1 GLU 152 HA -0.03 0.15 0.28 -0.75 4.29 3.93 1gerB1 GLU 152 HB2 -0.12 0.04 0.11 -0.04 2.09 2.08 1gerB1 GLU 152 HB3 -0.15 -0.06 0.06 -0.04 1.99 1.80 1gerB1 GLU 152 HG2 -0.47 0.09 -0.26 -0.04 2.34 1.66 1gerB1 GLU 152 HG3 -0.21 0.01 -0.02 -0.04 2.34 2.07 1gerB1 TYR 153 H -0.03 0.60 -0.28 -0.55 8.29 8.03 1gerB1 TYR 153 HA 0.04 0.11 0.73 -0.75 4.56 4.69 1gerB1 TYR 153 HB2 0.06 0.05 -0.01 -0.04 3.06 3.12 1gerB1 TYR 153 HB3 0.01 -0.01 0.04 -0.04 2.98 2.98 1gerB1 TYR 153 HD2 0.03 0.08 -0.02 -0.04 7.15 7.20 1gerB1 TYR 153 HE2 0.01 0.03 0.02 -0.04 6.85 6.88 1gerB1 GLY 154 H 0.37 0.39 -0.10 -0.55 8.43 8.54 1gerB1 GLY 154 HA2 -0.10 0.07 0.74 -0.51 4.01 4.22 1gerB1 GLY 154 HA3 -0.13 -0.08 0.33 -0.51 4.01 3.61 1gerB1 ILE 155 H -0.06 0.51 0.42 -0.55 8.25 8.57 1gerB1 ILE 155 HA 0.15 0.19 0.86 -0.75 4.18 4.61 1gerB1 ILE 155 HB 0.10 -0.18 0.17 -0.04 1.89 1.93 1gerB1 ILE 155 HG12 0.00 0.09 0.07 -0.04 1.49 1.60 1gerB1 ILE 155 HG13 0.04 -0.09 -0.12 -0.04 1.21 1.00 1gerB1 ILE 155 HG23 0.06 0.04 -0.05 -0.04 0.93 0.93 1gerB1 ILE 155 HD13 0.08 -0.01 -0.24 -0.04 0.88 0.67 1gerB1 ASP 156 H 0.19 0.02 0.18 -0.55 8.40 8.25 1gerB1 ASP 156 HA 0.19 0.36 0.96 -0.75 4.63 5.38 1gerB1 ASP 156 HB2 0.16 -0.11 0.34 -0.04 2.71 3.06 1gerB1 ASP 156 HB3 0.38 0.17 0.07 -0.04 2.70 3.28 1gerB1 SER 157 H 0.12 0.20 0.22 -0.55 8.46 8.45 1gerB1 SER 157 HA 0.08 0.12 0.41 -0.75 4.49 4.34 1gerB1 SER 157 HB2 0.20 0.09 0.07 -0.04 3.95 4.27 1gerB1 SER 157 HB3 0.06 0.01 0.11 -0.04 3.93 4.07 1gerB1 ASP 158 H 0.18 0.07 -0.06 -0.55 8.40 8.05 1gerB1 ASP 158 HA 0.33 0.11 0.49 -0.75 4.63 4.81 1gerB1 ASP 158 HB2 0.16 -0.04 0.12 -0.04 2.71 2.91 1gerB1 ASP 158 HB3 0.16 0.09 0.06 -0.04 2.70 2.96 1gerB1 GLY 159 H 0.16 -0.02 -0.31 -0.55 8.43 7.72 1gerB1 GLY 159 HA2 0.11 0.11 0.27 -0.51 4.01 3.98 1gerB1 GLY 159 HA3 0.11 -0.01 0.30 -0.51 4.01 3.90 1gerB1 PHE 160 H 0.16 0.37 -0.10 -0.55 8.34 8.22 1gerB1 PHE 160 HA -0.04 0.05 0.50 -0.75 4.62 4.39 1gerB1 PHE 160 HB2 -0.14 -0.05 0.04 -0.04 3.15 2.95 1gerB1 PHE 160 HB3 -0.40 0.13 0.15 -0.04 3.06 2.90 1gerB1 PHE 160 HD2 -0.87 -0.01 -0.09 -0.04 7.28 6.27 1gerB1 PHE 160 HE2 -0.03 0.00 -0.10 -0.04 7.38 7.22 1gerB1 PHE 160 HZ 0.13 0.02 -0.10 -0.04 7.32 7.33 1gerB1 PHE 161 H 0.03 0.36 -0.20 -0.55 8.34 7.97 1gerB1 PHE 161 HA -0.23 0.05 0.39 -0.75 4.62 4.07 1gerB1 PHE 161 HB2 0.07 0.08 0.14 -0.04 3.15 3.39 1gerB1 PHE 161 HB3 0.01 0.01 0.13 -0.04 3.06 3.17 1gerB1 PHE 161 HD2 0.08 0.05 -0.01 -0.04 7.28 7.36 1gerB1 PHE 161 HE2 0.22 0.01 -0.28 -0.04 7.38 7.30 1gerB1 PHE 161 HZ 0.21 -0.08 -0.17 -0.04 7.32 7.24 1gerB1 ALA 162 H 0.07 0.17 -0.53 -0.55 8.40 7.57 1gerB1 ALA 162 HA 0.08 0.16 0.89 -0.75 4.34 4.71 1gerB1 ALA 162 HB3 0.08 -0.03 0.08 -0.04 1.41 1.50 1gerB1 LEU 163 H -0.02 0.36 -0.24 -0.55 8.37 7.93 1gerB1 LEU 163 HA 0.04 0.02 0.40 -0.75 4.35 4.06 1gerB1 LEU 163 HB2 0.15 0.04 0.11 -0.04 1.64 1.90 1gerB1 LEU 163 HB3 -0.05 0.09 0.03 -0.04 1.64 1.67 1gerB1 LEU 163 HG -0.00 0.02 0.17 -0.04 1.64 1.79 1gerB1 LEU 163 HD13 0.02 -0.00 0.05 -0.04 0.93 0.96 1gerB1 LEU 163 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.87 1gerB1 PRO 164 HA 0.19 0.10 0.59 -0.51 4.44 4.82 1gerB1 PRO 164 HB2 0.02 -0.04 0.03 -0.04 2.28 2.25 1gerB1 PRO 164 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 1gerB1 PRO 164 HG2 -0.05 -0.00 0.04 -0.04 2.03 1.98 1gerB1 PRO 164 HG3 -0.00 0.01 0.07 -0.04 2.03 2.08 1gerB1 PRO 164 HD2 -0.01 0.06 0.27 -0.04 3.68 3.96 1gerB1 PRO 164 HD3 0.04 0.25 0.22 -0.04 3.65 4.12 1gerB1 ALA 165 H -0.24 0.32 -0.03 -0.55 8.40 7.90 1gerB1 ALA 165 HA -1.10 0.04 0.35 -0.75 4.34 2.87 1gerB1 ALA 165 HB3 -0.27 0.02 -0.07 -0.04 1.41 1.05 1gerB1 LEU 166 H -1.03 0.10 0.07 -0.55 8.37 6.95 1gerB1 LEU 166 HA -0.75 0.14 0.66 -0.75 4.35 3.65 1gerB1 LEU 166 HB2 -0.70 -0.05 0.06 -0.04 1.64 0.90 1gerB1 LEU 166 HB3 -0.30 -0.03 0.12 -0.04 1.64 1.39 1gerB1 LEU 166 HG -0.12 0.23 -0.25 -0.04 1.64 1.47 1gerB1 LEU 166 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1gerB1 LEU 166 HD23 0.14 -0.02 -0.12 -0.04 0.89 0.84 1gerB1 PRO 167 HA -0.12 0.03 0.43 -0.51 4.44 4.27 1gerB1 PRO 167 HB2 -0.06 0.02 -0.16 -0.04 2.28 2.04 1gerB1 PRO 167 HB3 -0.07 0.02 -0.02 -0.04 2.02 1.91 1gerB1 PRO 167 HG2 -0.05 -0.02 -0.01 -0.04 2.03 1.90 1gerB1 PRO 167 HG3 -0.11 0.08 0.01 -0.04 2.03 1.97 1gerB1 PRO 167 HD2 -0.12 0.06 0.11 -0.04 3.68 3.70 1gerB1 PRO 167 HD3 -0.29 0.34 0.37 -0.04 3.65 4.03 1gerB1 GLU 168 H -0.06 0.08 0.16 -0.55 8.60 8.24 1gerB1 GLU 168 HA -0.05 0.20 0.61 -0.75 4.29 4.30 1gerB1 GLU 168 HB2 -0.03 -0.07 0.15 -0.04 2.09 2.10 1gerB1 GLU 168 HB3 -0.02 0.02 0.07 -0.04 1.99 2.02 1gerB1 GLU 168 HG2 -0.03 0.05 0.06 -0.04 2.34 2.38 1gerB1 GLU 168 HG3 -0.05 0.02 0.05 -0.04 2.34 2.31 1gerB1 ARG 169 H -0.02 0.04 0.06 -0.55 8.46 7.98 1gerB1 ARG 169 HA 0.02 0.41 1.03 -0.75 4.34 5.04 1gerB1 ARG 169 HB2 0.02 -0.31 0.20 -0.04 1.90 1.77 1gerB1 ARG 169 HB3 0.09 0.14 0.12 -0.04 1.80 2.11 1gerB1 ARG 169 HG2 0.05 0.08 0.01 -0.04 1.67 1.77 1gerB1 ARG 169 HG3 0.01 0.02 -0.37 -0.04 1.67 1.29 1gerB1 ARG 169 HD2 0.00 0.04 -0.04 -0.04 3.22 3.18 1gerB1 ARG 169 HD3 -0.01 -0.12 -0.02 -0.04 3.22 3.04 1gerB1 VAL 170 H 0.05 0.82 0.34 -0.55 8.24 8.90 1gerB1 VAL 170 HA 0.01 0.21 1.05 -0.75 4.13 4.64 1gerB1 VAL 170 HB -0.00 -0.00 -0.07 -0.04 2.12 2.00 1gerB1 VAL 170 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.67 1gerB1 VAL 170 HG23 -0.01 0.00 -0.38 -0.04 0.95 0.52 1gerB1 ALA 171 H -0.00 0.53 0.39 -0.55 8.40 8.76 1gerB1 ALA 171 HA 0.24 0.28 1.02 -0.75 4.34 5.13 1gerB1 ALA 171 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.37 1gerB1 VAL 172 H 0.14 0.74 0.39 -0.55 8.24 8.95 1gerB1 VAL 172 HA -0.05 0.14 0.89 -0.75 4.13 4.35 1gerB1 VAL 172 HB 0.01 0.02 0.14 -0.04 2.12 2.25 1gerB1 VAL 172 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 1gerB1 VAL 172 HG23 -0.06 -0.00 -0.23 -0.04 0.95 0.61 1gerB1 VAL 173 H -0.02 0.67 0.30 -0.55 8.24 8.64 1gerB1 VAL 173 HA 0.18 0.21 1.02 -0.75 4.13 4.79 1gerB1 VAL 173 HB 0.11 -0.05 0.16 -0.04 2.12 2.30 1gerB1 VAL 173 HG13 0.26 0.01 -0.07 -0.04 0.97 1.13 1gerB1 VAL 173 HG23 -0.22 0.01 -0.23 -0.04 0.95 0.48 1gerB1 GLY 174 H 0.12 0.67 0.29 -0.55 8.43 8.97 1gerB1 GLY 174 HA2 0.09 -0.01 0.30 -0.51 4.01 3.87 1gerB1 GLY 174 HA3 0.07 0.21 0.56 -0.51 4.01 4.34 1gerB1 ALA 175 H 0.04 0.13 0.24 -0.55 8.40 8.26 1gerB1 ALA 175 HA 0.00 0.30 0.92 -0.75 4.34 4.81 1gerB1 ALA 175 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1gerB1 GLY 176 H 0.01 0.13 0.13 -0.55 8.43 8.15 1gerB1 GLY 176 HA2 0.05 0.19 0.87 -0.51 4.01 4.61 1gerB1 GLY 176 HA3 0.06 0.06 0.39 -0.51 4.01 4.00 1gerB1 TYR 177 H 0.27 0.20 0.15 -0.55 8.29 8.35 1gerB1 TYR 177 HA -0.08 0.12 0.17 -0.75 4.56 4.02 1gerB1 TYR 177 HB2 -0.01 0.05 0.06 -0.04 3.06 3.12 1gerB1 TYR 177 HB3 0.05 0.02 0.13 -0.04 2.98 3.14 1gerB1 TYR 177 HD2 0.08 -0.03 -0.02 -0.04 7.15 7.14 1gerB1 TYR 177 HE2 0.09 0.03 0.00 -0.04 6.85 6.93 1gerB1 ILE 178 H -0.55 0.06 -0.18 -0.55 8.25 7.03 1gerB1 ILE 178 HA -0.35 0.11 0.36 -0.75 4.18 3.55 1gerB1 ILE 178 HB -0.25 -0.02 0.04 -0.04 1.89 1.62 1gerB1 ILE 178 HG12 -0.38 0.06 -0.00 -0.04 1.49 1.13 1gerB1 ILE 178 HG13 -1.46 -0.09 0.00 -0.04 1.21 -0.38 1gerB1 ILE 178 HG23 -0.09 0.03 -0.12 -0.04 0.93 0.71 1gerB1 ILE 178 HD13 -0.09 0.01 -0.02 -0.04 0.88 0.75 1gerB1 ALA 179 H -0.09 0.05 -0.24 -0.55 8.40 7.57 1gerB1 ALA 179 HA -0.06 0.07 0.30 -0.75 4.34 3.89 1gerB1 ALA 179 HB3 -0.01 0.06 -0.21 -0.04 1.41 1.22 1gerB1 VAL 180 H -0.04 0.38 -0.31 -0.55 8.24 7.73 1gerB1 VAL 180 HA -0.02 0.09 0.31 -0.75 4.13 3.76 1gerB1 VAL 180 HB -0.02 -0.01 -0.00 -0.04 2.12 2.04 1gerB1 VAL 180 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 1gerB1 VAL 180 HG23 -0.05 0.01 -0.16 -0.04 0.95 0.71 1gerB1 GLU 181 H 0.01 0.54 -0.17 -0.55 8.60 8.43 1gerB1 GLU 181 HA 0.14 0.10 0.25 -0.75 4.29 4.03 1gerB1 GLU 181 HB2 0.03 0.01 0.10 -0.04 2.09 2.20 1gerB1 GLU 181 HB3 0.12 0.03 -0.07 -0.04 1.99 2.03 1gerB1 GLU 181 HG2 0.15 0.01 -0.41 -0.04 2.34 2.05 1gerB1 GLU 181 HG3 0.16 0.14 -0.04 -0.04 2.34 2.56 1gerB1 LEU 182 H -0.07 0.51 -0.18 -0.55 8.37 8.09 1gerB1 LEU 182 HA -0.17 0.03 0.26 -0.75 4.35 3.72 1gerB1 LEU 182 HB2 -0.18 0.07 0.10 -0.04 1.64 1.59 1gerB1 LEU 182 HB3 -0.42 -0.01 -0.05 -0.04 1.64 1.12 1gerB1 LEU 182 HG -0.15 0.02 0.04 -0.04 1.64 1.50 1gerB1 LEU 182 HD13 -0.23 -0.03 -0.09 -0.04 0.93 0.54 1gerB1 LEU 182 HD23 -0.72 0.00 -0.06 -0.04 0.89 0.07 1gerB1 ALA 183 H -0.06 0.60 -0.19 -0.55 8.40 8.20 1gerB1 ALA 183 HA -0.07 -0.00 0.29 -0.75 4.34 3.80 1gerB1 ALA 183 HB3 -0.04 0.00 -0.00 -0.04 1.41 1.33 1gerB1 GLY 184 H 0.02 0.53 -0.19 -0.55 8.43 8.25 1gerB1 GLY 184 HA2 -0.16 0.10 0.34 -0.51 4.01 3.78 1gerB1 GLY 184 HA3 0.04 -0.02 0.30 -0.51 4.01 3.82 1gerB1 VAL 185 H 0.08 0.54 -0.18 -0.55 8.24 8.13 1gerB1 VAL 185 HA 0.15 0.01 0.38 -0.75 4.13 3.92 1gerB1 VAL 185 HB 0.07 0.07 0.10 -0.04 2.12 2.32 1gerB1 VAL 185 HG13 0.25 0.00 -0.25 -0.04 0.97 0.93 1gerB1 VAL 185 HG23 0.36 0.01 -0.05 -0.04 0.95 1.22 1gerB1 ILE 186 H -0.02 0.62 -0.08 -0.55 8.25 8.22 1gerB1 ILE 186 HA 0.12 0.01 0.35 -0.75 4.18 3.90 1gerB1 ILE 186 HB -0.04 0.07 0.08 -0.04 1.89 1.96 1gerB1 ILE 186 HG12 0.23 -0.01 -0.04 -0.04 1.49 1.62 1gerB1 ILE 186 HG13 -0.06 0.00 -0.00 -0.04 1.21 1.11 1gerB1 ILE 186 HG23 0.02 -0.00 -0.19 -0.04 0.93 0.72 1gerB1 ILE 186 HD13 -0.14 -0.03 -0.15 -0.04 0.88 0.51 1gerB1 ASN 187 H -0.07 0.58 -0.17 -0.55 8.53 8.33 1gerB1 ASN 187 HA -0.08 0.17 0.45 -0.75 4.76 4.55 1gerB1 ASN 187 HB2 -0.10 -0.08 0.10 -0.04 2.88 2.76 1gerB1 ASN 187 HB3 -0.16 0.08 0.08 -0.04 2.79 2.75 1gerB1 ASN 187 HD21 -0.09 0.45 0.01 -0.04 7.03 7.36 1gerB1 ASN 187 HD22 -0.15 -0.03 -0.26 -0.04 7.74 7.25 1gerB1 GLY 188 H -0.18 0.61 -0.14 -0.55 8.43 8.17 1gerB1 GLY 188 HA2 -0.11 0.02 0.36 -0.51 4.01 3.77 1gerB1 GLY 188 HA3 -0.11 -0.04 0.31 -0.51 4.01 3.66 1gerB1 LEU 189 H -0.00 0.44 -0.33 -0.55 8.37 7.93 1gerB1 LEU 189 HA -0.08 0.06 0.77 -0.75 4.35 4.35 1gerB1 LEU 189 HB2 0.13 0.10 0.13 -0.04 1.64 1.96 1gerB1 LEU 189 HB3 0.18 -0.11 0.10 -0.04 1.64 1.78 1gerB1 LEU 189 HG 0.10 0.09 -0.03 -0.04 1.64 1.77 1gerB1 LEU 189 HD13 0.40 -0.04 -0.09 -0.04 0.93 1.16 1gerB1 LEU 189 HD23 -0.04 -0.03 -0.15 -0.04 0.89 0.62 1gerB1 GLY 190 H -0.05 0.49 -0.26 -0.55 8.43 8.06 1gerB1 GLY 190 HA2 -0.10 0.04 0.26 -0.51 4.01 3.70 1gerB1 GLY 190 HA3 -0.08 0.09 0.80 -0.51 4.01 4.31 1gerB1 ALA 191 H -0.02 0.29 0.02 -0.55 8.40 8.14 1gerB1 ALA 191 HA -0.03 0.12 0.52 -0.75 4.34 4.19 1gerB1 ALA 191 HB3 -0.02 -0.03 -0.16 -0.04 1.41 1.15 1gerB1 LYS 192 H -0.03 0.61 0.39 -0.55 8.42 8.83 1gerB1 LYS 192 HA -0.09 0.09 0.61 -0.75 4.32 4.18 1gerB1 LYS 192 HB2 -0.00 -0.11 0.33 -0.04 1.87 2.05 1gerB1 LYS 192 HB3 -0.06 -0.03 0.07 -0.04 1.79 1.72 1gerB1 LYS 192 HG2 -0.00 -0.06 0.07 -0.04 1.46 1.43 1gerB1 LYS 192 HG3 -0.03 0.07 0.09 -0.04 1.46 1.54 1gerB1 LYS 192 HD2 -0.02 0.11 0.20 -0.04 1.69 1.94 1gerB1 LYS 192 HD3 -0.00 -0.07 0.03 -0.04 1.68 1.60 1gerB1 LYS 192 HE2 -0.00 -0.03 0.04 -0.04 2.99 2.95 1gerB1 LYS 192 HE3 -0.01 0.05 0.05 -0.04 2.99 3.04 1gerB1 THR 193 H -0.19 0.21 0.25 -0.55 8.28 8.00 1gerB1 THR 193 HA -0.07 0.25 0.89 -0.75 4.39 4.71 1gerB1 THR 193 HB -0.11 -0.06 0.08 -0.04 4.32 4.20 1gerB1 THR 193 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.01 1gerB1 HIS 194 H 0.07 0.65 0.45 -0.55 8.41 9.04 1gerB1 HIS 194 HA -0.03 0.29 1.06 -0.75 4.63 5.19 1gerB1 HIS 194 HB2 0.18 -0.12 0.13 -0.04 3.26 3.41 1gerB1 HIS 194 HB3 -0.22 0.04 -0.02 -0.04 3.20 2.96 1gerB1 HIS 194 HD2 0.07 0.05 -0.18 -0.04 6.97 6.87 1gerB1 HIS 194 HE1 0.07 0.00 -0.06 -0.04 7.75 7.73 1gerB1 LEU 195 H -0.06 0.70 0.17 -0.55 8.37 8.64 1gerB1 LEU 195 HA 0.05 0.18 0.93 -0.75 4.35 4.76 1gerB1 LEU 195 HB2 -0.03 -0.01 -0.09 -0.04 1.64 1.46 1gerB1 LEU 195 HB3 -0.06 0.01 -0.02 -0.04 1.64 1.54 1gerB1 LEU 195 HG 0.00 -0.03 -0.36 -0.04 1.64 1.21 1gerB1 LEU 195 HD13 0.02 0.05 -0.12 -0.04 0.93 0.84 1gerB1 LEU 195 HD23 -0.03 -0.02 -0.13 -0.04 0.89 0.67 1gerB1 PHE 196 H 0.23 0.53 0.34 -0.55 8.34 8.88 1gerB1 PHE 196 HA 0.11 0.31 1.01 -0.75 4.62 5.29 1gerB1 PHE 196 HB2 0.02 -0.09 0.13 -0.04 3.15 3.16 1gerB1 PHE 196 HB3 0.03 0.01 -0.12 -0.04 3.06 2.93 1gerB1 PHE 196 HD2 -0.05 0.03 -0.20 -0.04 7.28 7.02 1gerB1 PHE 196 HE2 -0.29 -0.00 -0.18 -0.04 7.38 6.87 1gerB1 PHE 196 HZ -0.56 0.01 -0.18 -0.04 7.32 6.55 1gerB1 VAL 197 H 0.09 0.76 0.30 -0.55 8.24 8.84 1gerB1 VAL 197 HA 0.08 0.09 0.90 -0.75 4.13 4.45 1gerB1 VAL 197 HB -0.00 -0.15 -0.14 -0.04 2.12 1.79 1gerB1 VAL 197 HG13 0.00 0.06 -0.25 -0.04 0.97 0.74 1gerB1 VAL 197 HG23 -0.01 0.04 -0.32 -0.04 0.95 0.61 1gerB1 ARG 198 H 0.05 0.04 0.11 -0.55 8.46 8.11 1gerB1 ARG 198 HA 0.07 0.30 0.38 -0.75 4.34 4.34 1gerB1 ARG 198 HB2 0.04 -0.10 0.10 -0.04 1.90 1.90 1gerB1 ARG 198 HB3 0.05 0.02 -0.04 -0.04 1.80 1.79 1gerB1 ARG 198 HG2 0.06 0.18 0.06 -0.04 1.67 1.93 1gerB1 ARG 198 HG3 0.08 -0.05 0.05 -0.04 1.67 1.70 1gerB1 ARG 198 HD2 0.05 -0.03 0.03 -0.04 3.22 3.23 1gerB1 ARG 198 HD3 0.04 -0.05 0.03 -0.04 3.22 3.19 1gerB1 LYS 199 H -0.00 0.02 -0.17 -0.55 8.42 7.71 1gerB1 LYS 199 HA 0.06 0.29 0.91 -0.75 4.32 4.82 1gerB1 LYS 199 HB2 -0.06 -0.01 0.16 -0.04 1.87 1.92 1gerB1 LYS 199 HB3 0.13 -0.01 0.22 -0.04 1.79 2.08 1gerB1 LYS 199 HG2 0.04 -0.07 -0.33 -0.04 1.46 1.06 1gerB1 LYS 199 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.44 1gerB1 LYS 199 HD2 0.10 -0.00 0.04 -0.04 1.69 1.79 1gerB1 LYS 199 HD3 0.06 0.10 -0.03 -0.04 1.68 1.77 1gerB1 LYS 199 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.95 1gerB1 LYS 199 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.98 1gerB1 HIS 200 H 0.03 0.13 0.14 -0.55 8.41 8.16 1gerB1 HIS 200 HA 0.02 0.14 0.46 -0.75 4.63 4.49 1gerB1 HIS 200 HB2 0.01 0.06 0.04 -0.04 3.26 3.34 1gerB1 HIS 200 HB3 0.02 0.00 0.07 -0.04 3.20 3.25 1gerB1 HIS 200 HD2 0.02 -0.03 0.09 -0.04 6.97 7.00 1gerB1 HIS 200 HE1 0.02 0.02 -0.07 -0.04 7.75 7.68 1gerB1 ALA 201 H -0.64 0.10 -0.03 -0.55 8.40 7.28 1gerB1 ALA 201 HA -0.09 0.23 0.50 -0.75 4.34 4.23 1gerB1 ALA 201 HB3 -0.09 0.03 -0.08 -0.04 1.41 1.24 1gerB1 PRO 202 HA -0.05 0.01 0.70 -0.51 4.44 4.58 1gerB1 PRO 202 HB2 -0.06 0.00 0.02 -0.04 2.28 2.20 1gerB1 PRO 202 HB3 -0.04 0.05 0.07 -0.04 2.02 2.06 1gerB1 PRO 202 HG2 -0.06 0.03 -0.02 -0.04 2.03 1.94 1gerB1 PRO 202 HG3 -0.05 0.12 -0.03 -0.04 2.03 2.04 1gerB1 PRO 202 HD2 -0.05 0.17 0.18 -0.04 3.68 3.94 1gerB1 PRO 202 HD3 -0.05 0.17 0.00 -0.04 3.65 3.73 1gerB1 LEU 203 H -0.05 0.67 0.30 -0.55 8.37 8.75 1gerB1 LEU 203 HA -0.02 -0.08 0.36 -0.75 4.35 3.85 1gerB1 LEU 203 HB2 -0.19 0.19 -0.33 -0.04 1.64 1.26 1gerB1 LEU 203 HB3 -0.60 -0.08 0.07 -0.04 1.64 0.99 1gerB1 LEU 203 HG -0.20 0.03 -0.21 -0.04 1.64 1.22 1gerB1 LEU 203 HD13 -0.51 0.02 -0.15 -0.04 0.93 0.25 1gerB1 LEU 203 HD23 -0.41 -0.01 -0.10 -0.04 0.89 0.33 1gerB1 ARG 204 H 0.01 0.09 -0.16 -0.55 8.46 7.85 1gerB1 ARG 204 HA 0.07 0.16 0.26 -0.75 4.34 4.08 1gerB1 ARG 204 HB2 0.03 -0.08 0.07 -0.04 1.90 1.87 1gerB1 ARG 204 HB3 0.08 0.04 0.01 -0.04 1.80 1.88 1gerB1 ARG 204 HG2 -0.11 0.02 -0.01 -0.04 1.67 1.53 1gerB1 ARG 204 HG3 -0.19 0.25 -0.14 -0.04 1.67 1.55 1gerB1 ARG 204 HD2 -0.35 -0.22 0.08 -0.04 3.22 2.69 1gerB1 ARG 204 HD3 -0.06 -0.03 0.04 -0.04 3.22 3.12 1gerB1 SER 205 H 0.19 -0.06 -0.33 -0.55 8.46 7.72 1gerB1 SER 205 HA 0.09 0.16 0.61 -0.75 4.49 4.59 1gerB1 SER 205 HB2 0.05 0.02 0.04 -0.04 3.95 4.03 1gerB1 SER 205 HB3 0.10 -0.00 0.03 -0.04 3.93 4.02 1gerB1 PHE 206 H 0.41 0.38 -0.29 -0.55 8.34 8.29 1gerB1 PHE 206 HA 0.01 0.05 0.48 -0.75 4.62 4.40 1gerB1 PHE 206 HB2 0.02 0.28 0.09 -0.04 3.15 3.50 1gerB1 PHE 206 HB3 0.01 -0.04 0.04 -0.04 3.06 3.03 1gerB1 PHE 206 HD2 0.03 -0.07 -0.09 -0.04 7.28 7.11 1gerB1 PHE 206 HE2 0.02 -0.03 -0.09 -0.04 7.38 7.24 1gerB1 PHE 206 HZ -0.02 -0.03 -0.08 -0.04 7.32 7.14 1gerB1 ASP 207 H -0.04 0.09 0.12 -0.55 8.40 8.02 1gerB1 ASP 207 HA -0.08 0.07 0.46 -0.75 4.63 4.33 1gerB1 ASP 207 HB2 -0.56 0.08 0.16 -0.04 2.71 2.35 1gerB1 ASP 207 HB3 -0.12 -0.04 0.07 -0.04 2.70 2.56 1gerB1 PRO 208 HA 0.06 0.12 0.28 -0.51 4.44 4.39 1gerB1 PRO 208 HB2 0.01 0.02 0.04 -0.04 2.28 2.32 1gerB1 PRO 208 HB3 0.03 0.08 0.07 -0.04 2.02 2.17 1gerB1 PRO 208 HG2 0.01 0.06 0.09 -0.04 2.03 2.14 1gerB1 PRO 208 HG3 0.03 0.15 0.09 -0.04 2.03 2.27 1gerB1 PRO 208 HD2 -0.02 0.05 0.22 -0.04 3.68 3.88 1gerB1 PRO 208 HD3 -0.02 0.11 0.28 -0.04 3.65 3.97 1gerB1 MET 209 H 0.01 0.08 -0.28 -0.55 8.47 7.73 1gerB1 MET 209 HA 0.02 0.11 0.33 -0.75 4.52 4.23 1gerB1 MET 209 HB2 0.02 0.03 0.01 -0.04 2.15 2.17 1gerB1 MET 209 HB3 0.03 -0.06 -0.06 -0.04 2.03 1.90 1gerB1 MET 209 HG2 0.03 0.01 -0.25 -0.04 2.63 2.38 1gerB1 MET 209 HG3 0.03 0.04 -0.04 -0.04 2.56 2.55 1gerB1 MET 209 HE3 0.11 0.03 -0.35 -0.04 2.10 1.85 1gerB1 ILE 210 H 0.05 0.35 -0.47 -0.55 8.25 7.63 1gerB1 ILE 210 HA 0.04 0.09 0.29 -0.75 4.18 3.84 1gerB1 ILE 210 HB 0.14 0.17 0.04 -0.04 1.89 2.20 1gerB1 ILE 210 HG12 0.11 0.08 -0.18 -0.04 1.49 1.46 1gerB1 ILE 210 HG13 0.10 -0.09 -0.17 -0.04 1.21 1.02 1gerB1 ILE 210 HG23 0.08 0.00 -0.17 -0.04 0.93 0.80 1gerB1 ILE 210 HD13 0.25 -0.04 -0.00 -0.04 0.88 1.04 1gerB1 SER 211 H 0.06 0.30 -0.11 -0.55 8.46 8.16 1gerB1 SER 211 HA -0.02 0.02 0.21 -0.75 4.49 3.95 1gerB1 SER 211 HB2 0.02 -0.02 -0.03 -0.04 3.95 3.88 1gerB1 SER 211 HB3 0.02 0.13 -0.05 -0.04 3.93 3.98 1gerB1 GLU 212 H 0.04 0.53 -0.28 -0.55 8.60 8.34 1gerB1 GLU 212 HA 0.03 0.02 0.26 -0.75 4.29 3.85 1gerB1 GLU 212 HB2 0.03 0.08 0.09 -0.04 2.09 2.24 1gerB1 GLU 212 HB3 0.02 -0.02 -0.06 -0.04 1.99 1.89 1gerB1 GLU 212 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.29 1gerB1 GLU 212 HG3 0.04 0.03 0.02 -0.04 2.34 2.40 1gerB1 THR 213 H 0.02 0.50 -0.13 -0.55 8.28 8.12 1gerB1 THR 213 HA 0.01 0.02 0.39 -0.75 4.39 4.06 1gerB1 THR 213 HB 0.01 0.04 0.09 -0.04 4.32 4.42 1gerB1 THR 213 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 1gerB1 LEU 214 H 0.00 0.55 -0.21 -0.55 8.37 8.17 1gerB1 LEU 214 HA -0.00 0.07 0.45 -0.75 4.35 4.11 1gerB1 LEU 214 HB2 -0.02 0.02 0.04 -0.04 1.64 1.64 1gerB1 LEU 214 HB3 -0.02 0.09 0.10 -0.04 1.64 1.77 1gerB1 LEU 214 HG -0.03 0.01 -0.15 -0.04 1.64 1.44 1gerB1 LEU 214 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 1gerB1 LEU 214 HD23 -0.07 -0.04 -0.13 -0.04 0.89 0.60 1gerB1 VAL 215 H -0.00 0.59 -0.07 -0.55 8.24 8.21 1gerB1 VAL 215 HA -0.02 -0.01 0.54 -0.75 4.13 3.89 1gerB1 VAL 215 HB 0.01 0.14 0.17 -0.04 2.12 2.39 1gerB1 VAL 215 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.87 1gerB1 VAL 215 HG23 0.00 0.05 0.09 -0.04 0.95 1.05 1gerB1 GLU 216 H 0.00 0.46 -0.15 -0.55 8.60 8.37 1gerB1 GLU 216 HA 0.00 -0.02 0.31 -0.75 4.29 3.83 1gerB1 GLU 216 HB2 0.01 0.20 0.23 -0.04 2.09 2.50 1gerB1 GLU 216 HB3 0.01 -0.02 -0.08 -0.04 1.99 1.86 1gerB1 GLU 216 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 1gerB1 GLU 216 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 1gerB1 VAL 217 H 0.01 0.49 -0.10 -0.55 8.24 8.09 1gerB1 VAL 217 HA 0.03 0.02 0.45 -0.75 4.13 3.87 1gerB1 VAL 217 HB 0.02 0.09 0.22 -0.04 2.12 2.41 1gerB1 VAL 217 HG13 0.05 0.02 -0.12 -0.04 0.97 0.88 1gerB1 VAL 217 HG23 0.03 -0.01 0.06 -0.04 0.95 0.98 1gerB1 MET 218 H -0.01 0.56 -0.06 -0.55 8.47 8.42 1gerB1 MET 218 HA -0.03 0.26 0.07 -0.75 4.52 4.07 1gerB1 MET 218 HB2 -0.04 -0.01 0.18 -0.04 2.15 2.24 1gerB1 MET 218 HB3 -0.06 0.08 0.01 -0.04 2.03 2.02 1gerB1 MET 218 HG2 -0.03 0.10 -0.07 -0.04 2.63 2.58 1gerB1 MET 218 HG3 -0.02 0.10 0.06 -0.04 2.56 2.67 1gerB1 MET 218 HE3 -0.02 -0.03 -0.05 -0.04 2.10 1.96 1gerB1 ASN 219 H -0.02 0.54 -0.27 -0.55 8.53 8.23 1gerB1 ASN 219 HA -0.04 -0.04 0.33 -0.75 4.76 4.25 1gerB1 ASN 219 HB2 -0.01 0.13 0.15 -0.04 2.88 3.11 1gerB1 ASN 219 HB3 -0.02 -0.08 0.06 -0.04 2.79 2.71 1gerB1 ASN 219 HD21 -0.01 -0.09 -0.04 -0.04 7.03 6.84 1gerB1 ASN 219 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 1gerB1 ALA 220 H 0.00 0.41 -0.16 -0.55 8.40 8.10 1gerB1 ALA 220 HA 0.00 0.03 0.62 -0.75 4.34 4.24 1gerB1 ALA 220 HB3 0.03 -0.02 0.10 -0.04 1.41 1.47 1gerB1 GLU 221 H -0.00 0.59 0.05 -0.55 8.60 8.69 1gerB1 GLU 221 HA -0.01 0.22 0.93 -0.75 4.29 4.68 1gerB1 GLU 221 HB2 -0.02 -0.06 0.17 -0.04 2.09 2.13 1gerB1 GLU 221 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 1gerB1 GLU 221 HG2 0.03 0.12 0.04 -0.04 2.34 2.49 1gerB1 GLU 221 HG3 0.03 0.02 -0.05 -0.04 2.34 2.29 1gerB1 GLY 222 H -0.04 0.53 -0.01 -0.55 8.43 8.35 1gerB1 GLY 222 HA2 -0.08 -0.03 0.11 -0.51 4.01 3.50 1gerB1 GLY 222 HA3 -0.08 0.13 0.78 -0.51 4.01 4.33 1gerB1 PRO 223 HA -0.12 0.12 0.40 -0.51 4.44 4.33 1gerB1 PRO 223 HB2 -0.09 -0.01 -0.28 -0.04 2.28 1.85 1gerB1 PRO 223 HB3 -0.09 0.07 -0.06 -0.04 2.02 1.90 1gerB1 PRO 223 HG2 -0.07 -0.03 -0.14 -0.04 2.03 1.76 1gerB1 PRO 223 HG3 -0.06 -0.10 -0.17 -0.04 2.03 1.67 1gerB1 PRO 223 HD2 -0.05 0.10 0.34 -0.04 3.68 4.02 1gerB1 PRO 223 HD3 -0.08 0.07 -0.01 -0.04 3.65 3.58 1gerB1 GLN 224 H -0.20 0.56 0.33 -0.55 8.47 8.62 1gerB1 GLN 224 HA -0.16 0.13 0.66 -0.75 4.36 4.23 1gerB1 GLN 224 HB2 -0.18 0.03 0.19 -0.04 2.15 2.15 1gerB1 GLN 224 HB3 -0.12 -0.09 0.24 -0.04 2.02 2.01 1gerB1 GLN 224 HG2 -0.53 0.04 -0.23 -0.04 2.40 1.63 1gerB1 GLN 224 HG3 -0.17 0.05 0.05 -0.04 2.39 2.27 1gerB1 GLN 224 HE21 0.15 -0.03 -0.03 -0.04 6.97 7.02 1gerB1 GLN 224 HE22 -0.13 0.03 -0.05 -0.04 7.69 7.50 1gerB1 LEU 225 H -0.19 0.21 0.18 -0.55 8.37 8.02 1gerB1 LEU 225 HA -0.15 0.11 0.55 -0.75 4.35 4.10 1gerB1 LEU 225 HB2 -0.09 0.05 0.01 -0.04 1.64 1.57 1gerB1 LEU 225 HB3 -0.11 0.01 0.11 -0.04 1.64 1.61 1gerB1 LEU 225 HG -0.07 -0.02 -0.42 -0.04 1.64 1.09 1gerB1 LEU 225 HD13 -0.05 -0.00 -0.11 -0.04 0.93 0.72 1gerB1 LEU 225 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 1gerB1 HIS 226 H -0.10 0.58 0.33 -0.55 8.41 8.67 1gerB1 HIS 226 HA -0.08 0.11 0.80 -0.75 4.63 4.70 1gerB1 HIS 226 HB2 -0.51 -0.09 0.15 -0.04 3.26 2.77 1gerB1 HIS 226 HB3 -0.06 0.02 -0.01 -0.04 3.20 3.10 1gerB1 HIS 226 HD2 -0.81 0.09 -0.11 -0.04 6.97 6.09 1gerB1 HIS 226 HE1 -0.00 -0.00 -0.09 -0.04 7.75 7.61 1gerB1 THR 227 H 0.04 0.15 0.08 -0.55 8.28 8.00 1gerB1 THR 227 HA 0.04 0.09 0.65 -0.75 4.39 4.42 1gerB1 THR 227 HB 0.05 0.09 0.14 -0.04 4.32 4.55 1gerB1 THR 227 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.06 1gerB1 ASN 228 H 0.06 0.56 -0.03 -0.55 8.53 8.57 1gerB1 ASN 228 HA 0.06 0.26 0.22 -0.75 4.76 4.55 1gerB1 ASN 228 HB2 0.06 0.09 -0.06 -0.04 2.88 2.93 1gerB1 ASN 228 HB3 0.06 -0.05 0.16 -0.04 2.79 2.92 1gerB1 ASN 228 HD21 0.06 -0.02 -0.11 -0.04 7.03 6.91 1gerB1 ASN 228 HD22 0.05 0.04 -0.15 -0.04 7.74 7.64 1gerB1 ALA 229 H 0.10 0.60 -0.11 -0.55 8.40 8.45 1gerB1 ALA 229 HA 0.11 0.10 0.69 -0.75 4.34 4.50 1gerB1 ALA 229 HB3 0.26 -0.00 -0.26 -0.04 1.41 1.36 1gerB1 ILE 230 H 0.06 0.13 0.08 -0.55 8.25 7.96 1gerB1 ILE 230 HA 0.06 0.22 0.85 -0.75 4.18 4.55 1gerB1 ILE 230 HB 0.03 -0.10 0.16 -0.04 1.89 1.94 1gerB1 ILE 230 HG12 0.04 0.02 -0.07 -0.04 1.49 1.44 1gerB1 ILE 230 HG13 0.05 -0.02 -0.50 -0.04 1.21 0.69 1gerB1 ILE 230 HG23 0.02 0.03 -0.07 -0.04 0.93 0.88 1gerB1 ILE 230 HD13 0.03 0.00 -0.03 -0.04 0.88 0.84 1gerB1 PRO 231 HA 0.01 0.08 0.36 -0.51 4.44 4.38 1gerB1 PRO 231 HB2 0.11 0.02 -0.08 -0.04 2.28 2.29 1gerB1 PRO 231 HB3 0.22 0.03 -0.07 -0.04 2.02 2.16 1gerB1 PRO 231 HG2 0.25 -0.02 -0.03 -0.04 2.03 2.19 1gerB1 PRO 231 HG3 0.11 0.04 -0.12 -0.04 2.03 2.02 1gerB1 PRO 231 HD2 0.06 0.08 0.12 -0.04 3.68 3.91 1gerB1 PRO 231 HD3 0.08 0.27 0.03 -0.04 3.65 3.99 1gerB1 LYS 232 H 0.01 0.80 0.46 -0.55 8.42 9.14 1gerB1 LYS 232 HA 0.01 0.13 0.78 -0.75 4.32 4.48 1gerB1 LYS 232 HB2 0.01 -0.09 -0.27 -0.04 1.87 1.48 1gerB1 LYS 232 HB3 0.01 0.06 -0.16 -0.04 1.79 1.66 1gerB1 LYS 232 HG2 0.01 -0.02 -0.15 -0.04 1.46 1.26 1gerB1 LYS 232 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.38 1gerB1 LYS 232 HD2 0.00 0.11 -0.25 -0.04 1.69 1.52 1gerB1 LYS 232 HD3 0.01 -0.03 -0.13 -0.04 1.68 1.48 1gerB1 LYS 232 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 1gerB1 LYS 232 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 1gerB1 ALA 233 H 0.03 0.40 0.33 -0.55 8.40 8.61 1gerB1 ALA 233 HA 0.06 0.20 0.62 -0.75 4.34 4.46 1gerB1 ALA 233 HB3 0.04 0.01 -0.09 -0.04 1.41 1.32 1gerB1 VAL 234 H 0.14 0.68 0.28 -0.55 8.24 8.79 1gerB1 VAL 234 HA 0.05 0.26 0.94 -0.75 4.13 4.63 1gerB1 VAL 234 HB 0.33 0.01 0.02 -0.04 2.12 2.44 1gerB1 VAL 234 HG13 0.07 0.01 -0.21 -0.04 0.97 0.79 1gerB1 VAL 234 HG23 0.30 -0.02 -0.25 -0.04 0.95 0.94 1gerB1 VAL 235 H -0.01 0.55 0.26 -0.55 8.24 8.48 1gerB1 VAL 235 HA 0.00 0.10 0.77 -0.75 4.13 4.25 1gerB1 VAL 235 HB -0.04 -0.01 0.10 -0.04 2.12 2.13 1gerB1 VAL 235 HG13 -0.04 -0.00 -0.23 -0.04 0.97 0.65 1gerB1 VAL 235 HG23 0.01 -0.00 -0.19 -0.04 0.95 0.72 1gerB1 LYS 236 H -0.31 0.15 0.13 -0.55 8.42 7.83 1gerB1 LYS 236 HA -0.35 0.23 0.88 -0.75 4.32 4.34 1gerB1 LYS 236 HB2 -1.49 -0.05 0.08 -0.04 1.87 0.38 1gerB1 LYS 236 HB3 -0.39 -0.06 0.13 -0.04 1.79 1.43 1gerB1 LYS 236 HG2 -0.19 0.09 -0.11 -0.04 1.46 1.21 1gerB1 LYS 236 HG3 -0.28 0.17 0.03 -0.04 1.46 1.34 1gerB1 LYS 236 HD2 -0.37 -0.03 0.02 -0.04 1.69 1.27 1gerB1 LYS 236 HD3 -0.12 -0.07 0.00 -0.04 1.68 1.44 1gerB1 LYS 236 HE2 -0.06 0.01 0.01 -0.04 2.99 2.91 1gerB1 LYS 236 HE3 -0.06 0.11 0.05 -0.04 2.99 3.05 1gerB1 ASN 237 H -0.13 0.84 0.14 -0.55 8.53 8.83 1gerB1 ASN 237 HA -0.07 0.12 0.62 -0.75 4.76 4.68 1gerB1 ASN 237 HB2 -0.06 -0.08 -0.13 -0.04 2.88 2.57 1gerB1 ASN 237 HB3 -0.05 -0.14 0.02 -0.04 2.79 2.59 1gerB1 ASN 237 HD21 -0.06 0.00 -0.42 -0.04 7.03 6.52 1gerB1 ASN 237 HD22 -0.06 -0.08 -0.45 -0.04 7.74 7.11 1gerB1 THR 238 H -0.04 0.12 0.12 -0.55 8.28 7.94 1gerB1 THR 238 HA -0.04 0.12 0.28 -0.75 4.39 4.00 1gerB1 THR 238 HB -0.03 -0.04 0.12 -0.04 4.32 4.33 1gerB1 THR 238 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 1gerB1 ASP 239 H -0.04 0.02 -0.12 -0.55 8.40 7.72 1gerB1 ASP 239 HA -0.03 0.15 0.41 -0.75 4.63 4.41 1gerB1 ASP 239 HB2 -0.03 0.06 0.13 -0.04 2.71 2.83 1gerB1 ASP 239 HB3 -0.02 -0.00 0.08 -0.04 2.70 2.71 1gerB1 GLY 240 H -0.06 0.43 -0.57 -0.55 8.43 7.69 1gerB1 GLY 240 HA2 -0.06 0.05 0.31 -0.51 4.01 3.80 1gerB1 GLY 240 HA3 -0.04 0.16 0.82 -0.51 4.01 4.43 1gerB1 SER 241 H -0.05 -0.06 -0.30 -0.55 8.46 7.50 1gerB1 SER 241 HA -0.06 0.19 0.52 -0.75 4.49 4.39 1gerB1 SER 241 HB2 -0.05 0.14 0.07 -0.04 3.95 4.07 1gerB1 SER 241 HB3 -0.04 -0.01 -0.01 -0.04 3.93 3.83 1gerB1 LEU 242 H -0.07 0.68 0.38 -0.55 8.37 8.81 1gerB1 LEU 242 HA -0.13 0.29 1.03 -0.75 4.35 4.78 1gerB1 LEU 242 HB2 -0.08 -0.09 -0.07 -0.04 1.64 1.36 1gerB1 LEU 242 HB3 -0.08 -0.04 -0.11 -0.04 1.64 1.37 1gerB1 LEU 242 HG -0.07 0.10 -0.16 -0.04 1.64 1.46 1gerB1 LEU 242 HD13 -0.03 0.00 -0.20 -0.04 0.93 0.66 1gerB1 LEU 242 HD23 -0.15 0.03 -0.12 -0.04 0.89 0.61 1gerB1 THR 243 H -0.08 0.56 0.28 -0.55 8.28 8.49 1gerB1 THR 243 HA -0.08 0.32 1.06 -0.75 4.39 4.93 1gerB1 THR 243 HB -0.05 -0.05 0.07 -0.04 4.32 4.25 1gerB1 THR 243 HG23 -0.05 -0.00 -0.28 -0.04 1.22 0.84 1gerB1 LEU 244 H -0.14 0.63 0.26 -0.55 8.37 8.58 1gerB1 LEU 244 HA -0.08 0.15 0.88 -0.75 4.35 4.55 1gerB1 LEU 244 HB2 -0.27 -0.02 -0.00 -0.04 1.64 1.31 1gerB1 LEU 244 HB3 -0.36 -0.00 0.10 -0.04 1.64 1.33 1gerB1 LEU 244 HG -0.30 0.01 -0.50 -0.04 1.64 0.81 1gerB1 LEU 244 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.77 1gerB1 LEU 244 HD23 -0.93 -0.01 -0.19 -0.04 0.89 -0.28 1gerB1 GLU 245 H -0.04 0.68 0.37 -0.55 8.60 9.06 1gerB1 GLU 245 HA -0.05 0.22 0.92 -0.75 4.29 4.63 1gerB1 GLU 245 HB2 -0.01 -0.06 0.12 -0.04 2.09 2.10 1gerB1 GLU 245 HB3 -0.01 0.09 -0.03 -0.04 1.99 1.99 1gerB1 GLU 245 HG2 -0.03 0.05 -0.21 -0.04 2.34 2.11 1gerB1 GLU 245 HG3 -0.03 -0.02 -0.42 -0.04 2.34 1.83 1gerB1 LEU 246 H -0.03 0.80 0.25 -0.55 8.37 8.84 1gerB1 LEU 246 HA -0.01 0.16 0.90 -0.75 4.35 4.64 1gerB1 LEU 246 HB2 0.02 -0.06 0.02 -0.04 1.64 1.58 1gerB1 LEU 246 HB3 0.03 -0.09 0.06 -0.04 1.64 1.60 1gerB1 LEU 246 HG -0.10 0.06 -0.33 -0.04 1.64 1.23 1gerB1 LEU 246 HD13 0.15 -0.00 -0.19 -0.04 0.93 0.85 1gerB1 LEU 246 HD23 -0.16 -0.02 -0.42 -0.04 0.89 0.25 1gerB1 GLU 247 H 0.02 0.68 0.28 -0.55 8.60 9.03 1gerB1 GLU 247 HA 0.01 0.08 0.41 -0.75 4.29 4.03 1gerB1 GLU 247 HB2 0.02 0.00 0.25 -0.04 2.09 2.32 1gerB1 GLU 247 HB3 0.02 0.02 0.00 -0.04 1.99 1.99 1gerB1 GLU 247 HG2 0.01 -0.00 0.05 -0.04 2.34 2.36 1gerB1 GLU 247 HG3 0.01 0.09 -0.07 -0.04 2.34 2.33 1gerB1 ASP 248 H 0.03 0.06 -0.09 -0.55 8.40 7.86 1gerB1 ASP 248 HA 0.02 0.16 0.55 -0.75 4.63 4.61 1gerB1 ASP 248 HB2 0.03 0.03 0.16 -0.04 2.71 2.90 1gerB1 ASP 248 HB3 0.03 0.01 0.10 -0.04 2.70 2.80 1gerB1 GLY 249 H 0.01 0.44 -0.61 -0.55 8.43 7.73 1gerB1 GLY 249 HA2 0.01 0.03 0.27 -0.51 4.01 3.80 1gerB1 GLY 249 HA3 0.01 0.15 0.51 -0.51 4.01 4.17 1gerB1 ARG 250 H 0.03 -0.03 -0.34 -0.55 8.46 7.56 1gerB1 ARG 250 HA 0.02 0.15 0.68 -0.75 4.34 4.44 1gerB1 ARG 250 HB2 0.06 -0.11 -0.02 -0.04 1.90 1.78 1gerB1 ARG 250 HB3 0.06 0.05 -0.03 -0.04 1.80 1.84 1gerB1 ARG 250 HG2 0.05 0.05 -0.00 -0.04 1.67 1.73 1gerB1 ARG 250 HG3 0.05 0.00 -0.08 -0.04 1.67 1.61 1gerB1 ARG 250 HD2 0.13 0.00 -0.05 -0.04 3.22 3.25 1gerB1 ARG 250 HD3 0.09 0.02 -0.03 -0.04 3.22 3.26 1gerB1 SER 251 H -0.00 0.30 0.21 -0.55 8.46 8.42 1gerB1 SER 251 HA -0.06 0.26 0.95 -0.75 4.49 4.89 1gerB1 SER 251 HB2 -0.04 -0.03 -0.11 -0.04 3.95 3.73 1gerB1 SER 251 HB3 -0.03 0.03 -0.17 -0.04 3.93 3.72 1gerB1 GLU 252 H -0.12 0.52 0.26 -0.55 8.60 8.71 1gerB1 GLU 252 HA -0.08 0.15 0.82 -0.75 4.29 4.42 1gerB1 GLU 252 HB2 -0.04 0.01 -0.32 -0.04 2.09 1.70 1gerB1 GLU 252 HB3 -0.14 -0.08 -0.04 -0.04 1.99 1.69 1gerB1 GLU 252 HG2 -0.54 -0.02 -0.14 -0.04 2.34 1.60 1gerB1 GLU 252 HG3 -0.28 0.07 -0.23 -0.04 2.34 1.85 1gerB1 THR 253 H -0.06 0.21 0.14 -0.55 8.28 8.01 1gerB1 THR 253 HA -0.07 0.39 1.12 -0.75 4.39 5.08 1gerB1 THR 253 HB -0.03 -0.01 0.12 -0.04 4.32 4.36 1gerB1 THR 253 HG23 -0.04 -0.00 -0.13 -0.04 1.22 1.01 1gerB1 VAL 254 H -0.06 0.58 0.31 -0.55 8.24 8.52 1gerB1 VAL 254 HA 0.01 0.15 0.69 -0.75 4.13 4.23 1gerB1 VAL 254 HB 0.01 0.07 -0.10 -0.04 2.12 2.06 1gerB1 VAL 254 HG13 0.05 -0.01 -0.44 -0.04 0.97 0.53 1gerB1 VAL 254 HG23 -0.08 -0.01 -0.23 -0.04 0.95 0.59 1gerB1 ASP 255 H -0.01 0.46 0.29 -0.55 8.40 8.59 1gerB1 ASP 255 HA -0.04 0.12 0.92 -0.75 4.63 4.88 1gerB1 ASP 255 HB2 -0.04 0.02 0.19 -0.04 2.71 2.84 1gerB1 ASP 255 HB3 -0.04 0.04 0.17 -0.04 2.70 2.83 1gerB1 CYS 256 H -0.04 0.33 0.23 -0.55 8.50 8.47 1gerB1 CYS 256 HA -0.05 0.20 0.86 -0.75 4.58 4.84 1gerB1 CYS 256 HB2 -0.04 0.07 -0.18 -0.04 2.97 2.79 1gerB1 CYS 256 HB3 -0.03 -0.03 0.01 -0.04 2.97 2.88 1gerB1 LEU 257 H -0.11 0.33 0.20 -0.55 8.37 8.24 1gerB1 LEU 257 HA -0.19 0.23 1.06 -0.75 4.35 4.69 1gerB1 LEU 257 HB2 -0.25 0.01 -0.16 -0.04 1.64 1.20 1gerB1 LEU 257 HB3 -0.24 0.07 -0.01 -0.04 1.64 1.42 1gerB1 LEU 257 HG -1.10 -0.04 -0.38 -0.04 1.64 0.08 1gerB1 LEU 257 HD13 -0.66 0.01 -0.16 -0.04 0.93 0.08 1gerB1 LEU 257 HD23 -0.53 0.00 -0.17 -0.04 0.89 0.15 1gerB1 ILE 258 H -0.22 0.73 0.36 -0.55 8.25 8.57 1gerB1 ILE 258 HA -0.17 0.26 0.98 -0.75 4.18 4.50 1gerB1 ILE 258 HB -0.09 -0.03 0.10 -0.04 1.89 1.83 1gerB1 ILE 258 HG12 0.00 0.03 -0.23 -0.04 1.49 1.25 1gerB1 ILE 258 HG13 -0.06 -0.02 -0.30 -0.04 1.21 0.79 1gerB1 ILE 258 HG23 -0.03 -0.03 -0.39 -0.04 0.93 0.43 1gerB1 ILE 258 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.70 1gerB1 TRP 259 H -0.07 0.78 0.36 -0.55 7.97 8.48 1gerB1 TRP 259 HA 0.02 0.06 0.74 -0.75 4.62 4.69 1gerB1 TRP 259 HB2 0.08 0.03 0.26 -0.04 3.23 3.56 1gerB1 TRP 259 HB3 0.02 -0.07 0.14 -0.04 3.23 3.27 1gerB1 TRP 259 HD1 0.18 0.06 -0.14 -0.04 7.22 7.28 1gerB1 TRP 259 HE1 0.04 0.38 0.19 -0.04 10.20 10.78 1gerB1 TRP 259 HE3 0.01 -0.05 0.04 -0.04 7.59 7.55 1gerB1 TRP 259 HZ2 0.02 0.02 -0.14 -0.04 7.44 7.30 1gerB1 TRP 259 HZ3 -0.03 -0.01 -0.09 -0.04 7.13 6.96 1gerB1 TRP 259 HH2 -0.03 0.00 -0.19 -0.04 7.19 6.93 1gerB1 ALA 260 H 0.19 0.74 0.34 -0.55 8.40 9.12 1gerB1 ALA 260 HA 0.07 0.06 0.68 -0.75 4.34 4.39 1gerB1 ALA 260 HB3 -0.00 -0.01 -0.06 -0.04 1.41 1.29 1gerB1 ILE 261 H 0.12 0.22 0.03 -0.55 8.25 8.07 1gerB1 ILE 261 HA 0.07 -0.00 0.51 -0.75 4.18 4.01 1gerB1 ILE 261 HB 0.05 0.01 0.03 -0.04 1.89 1.94 1gerB1 ILE 261 HG12 0.06 0.05 -0.05 -0.04 1.49 1.50 1gerB1 ILE 261 HG13 -0.00 -0.00 -0.10 -0.04 1.21 1.07 1gerB1 ILE 261 HG23 0.20 -0.01 -0.04 -0.04 0.93 1.04 1gerB1 ILE 261 HD13 -0.09 0.00 -0.29 -0.04 0.88 0.46 1gerB1 GLY 262 H 0.02 0.31 0.13 -0.55 8.43 8.35 1gerB1 GLY 262 HA2 0.04 0.02 0.47 -0.51 4.01 4.03 1gerB1 GLY 262 HA3 0.03 0.15 0.31 -0.51 4.01 3.98 1gerB1 ARG 263 H 0.06 0.34 0.24 -0.55 8.46 8.55 1gerB1 ARG 263 HA 0.01 0.15 0.99 -0.75 4.34 4.74 1gerB1 ARG 263 HB2 0.09 -0.05 0.01 -0.04 1.90 1.91 1gerB1 ARG 263 HB3 0.07 0.03 -0.06 -0.04 1.80 1.81 1gerB1 ARG 263 HG2 0.04 0.05 -0.17 -0.04 1.67 1.54 1gerB1 ARG 263 HG3 0.04 -0.11 -0.40 -0.04 1.67 1.16 1gerB1 ARG 263 HD2 0.06 -0.01 -0.09 -0.04 3.22 3.15 1gerB1 ARG 263 HD3 0.09 -0.02 -0.08 -0.04 3.22 3.17 1gerB1 GLU 264 H 0.01 0.57 0.24 -0.55 8.60 8.87 1gerB1 GLU 264 HA -0.02 0.22 0.96 -0.75 4.29 4.70 1gerB1 GLU 264 HB2 -0.07 0.14 0.06 -0.04 2.09 2.19 1gerB1 GLU 264 HB3 -0.04 -0.02 -0.02 -0.04 1.99 1.87 1gerB1 GLU 264 HG2 -0.01 -0.00 -0.08 -0.04 2.34 2.20 1gerB1 GLU 264 HG3 -0.01 0.02 -0.13 -0.04 2.34 2.19 1gerB1 PRO 265 HA 0.05 0.07 0.43 -0.51 4.44 4.48 1gerB1 PRO 265 HB2 -0.07 0.06 -0.01 -0.04 2.28 2.21 1gerB1 PRO 265 HB3 -0.05 -0.00 0.05 -0.04 2.02 1.98 1gerB1 PRO 265 HG2 -0.28 0.03 0.02 -0.04 2.03 1.76 1gerB1 PRO 265 HG3 -0.98 -0.00 -0.32 -0.04 2.03 0.69 1gerB1 PRO 265 HD2 -0.28 0.16 0.25 -0.04 3.68 3.77 1gerB1 PRO 265 HD3 -0.54 0.12 0.15 -0.04 3.65 3.33 1gerB1 ALA 266 H 0.05 0.57 0.05 -0.55 8.40 8.53 1gerB1 ALA 266 HA 0.04 0.14 0.75 -0.75 4.34 4.51 1gerB1 ALA 266 HB3 0.07 0.02 -0.07 -0.04 1.41 1.39 1gerB1 ASN 267 H 0.01 0.35 -0.23 -0.55 8.53 8.12 1gerB1 ASN 267 HA 0.06 0.22 1.01 -0.75 4.76 5.29 1gerB1 ASN 267 HB2 -0.00 0.22 0.02 -0.04 2.88 3.07 1gerB1 ASN 267 HB3 0.03 -0.02 0.13 -0.04 2.79 2.89 1gerB1 ASN 267 HD21 0.09 0.12 0.21 -0.04 7.03 7.40 1gerB1 ASN 267 HD22 0.00 0.56 0.22 -0.04 7.74 8.48 1gerB1 ASP 268 H 0.05 0.10 -0.04 -0.55 8.40 7.97 1gerB1 ASP 268 HA 0.03 0.19 0.52 -0.75 4.63 4.62 1gerB1 ASP 268 HB2 0.02 0.05 0.10 -0.04 2.71 2.84 1gerB1 ASP 268 HB3 0.00 0.05 0.04 -0.04 2.70 2.75 1gerB1 ASN 269 H 0.14 0.11 -0.17 -0.55 8.53 8.06 1gerB1 ASN 269 HA 0.09 0.27 0.99 -0.75 4.76 5.35 1gerB1 ASN 269 HB2 0.08 -0.07 -0.09 -0.04 2.88 2.76 1gerB1 ASN 269 HB3 0.20 0.04 0.05 -0.04 2.79 3.04 1gerB1 ASN 269 HD21 -0.05 0.03 -0.01 -0.04 7.03 6.97 1gerB1 ASN 269 HD22 -0.02 -0.04 -0.06 -0.04 7.74 7.58 1gerB1 ILE 270 H 0.14 0.13 -0.20 -0.55 8.25 7.77 1gerB1 ILE 270 HA 0.21 0.35 1.00 -0.75 4.18 4.98 1gerB1 ILE 270 HB 0.07 0.02 0.15 -0.04 1.89 2.08 1gerB1 ILE 270 HG12 0.12 -0.05 -0.17 -0.04 1.49 1.34 1gerB1 ILE 270 HG13 0.20 -0.04 -0.27 -0.04 1.21 1.06 1gerB1 ILE 270 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.71 1gerB1 ILE 270 HD13 0.12 0.02 -0.01 -0.04 0.88 0.96 1gerB1 ASN 271 H 0.12 0.10 -0.12 -0.55 8.53 8.07 1gerB1 ASN 271 HA 0.07 -0.00 0.28 -0.75 4.76 4.35 1gerB1 ASN 271 HB2 0.11 0.04 -0.18 -0.04 2.88 2.80 1gerB1 ASN 271 HB3 0.16 0.20 -0.11 -0.04 2.79 3.00 1gerB1 ASN 271 HD21 0.03 0.08 -0.01 -0.04 7.03 7.09 1gerB1 ASN 271 HD22 0.04 -0.08 -0.02 -0.04 7.74 7.64 1gerB1 LEU 272 H 0.06 0.12 -0.03 -0.55 8.37 7.97 1gerB1 LEU 272 HA -0.20 0.12 0.13 -0.75 4.35 3.65 1gerB1 LEU 272 HB2 -0.01 0.00 0.03 -0.04 1.64 1.62 1gerB1 LEU 272 HB3 -0.09 0.09 -0.08 -0.04 1.64 1.53 1gerB1 LEU 272 HG 0.06 -0.02 -0.02 -0.04 1.64 1.62 1gerB1 LEU 272 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 1gerB1 LEU 272 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.75 1gerB1 GLU 273 H -0.01 0.03 -0.23 -0.55 8.60 7.83 1gerB1 GLU 273 HA -0.04 0.11 0.40 -0.75 4.29 4.00 1gerB1 GLU 273 HB2 -0.00 0.03 -0.02 -0.04 2.09 2.06 1gerB1 GLU 273 HB3 -0.01 0.07 0.02 -0.04 1.99 2.02 1gerB1 GLU 273 HG2 0.00 0.06 0.01 -0.04 2.34 2.37 1gerB1 GLU 273 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1gerB1 ALA 274 H -0.01 0.22 -0.30 -0.55 8.40 7.77 1gerB1 ALA 274 HA -0.01 0.03 0.20 -0.75 4.34 3.81 1gerB1 ALA 274 HB3 0.04 0.09 -0.07 -0.04 1.41 1.42 1gerB1 ALA 275 H -0.20 0.17 -0.38 -0.55 8.40 7.44 1gerB1 ALA 275 HA -0.14 -0.01 0.34 -0.75 4.34 3.78 1gerB1 ALA 275 HB3 -0.69 0.01 -0.05 -0.04 1.41 0.63 1gerB1 GLY 276 H -0.13 0.37 -0.17 -0.55 8.43 7.95 1gerB1 GLY 276 HA2 -0.07 0.03 0.29 -0.51 4.01 3.75 1gerB1 GLY 276 HA3 -0.08 0.10 0.54 -0.51 4.01 4.06 1gerB1 VAL 277 H -0.17 0.23 -0.11 -0.55 8.24 7.63 1gerB1 VAL 277 HA -0.08 -0.01 0.49 -0.75 4.13 3.77 1gerB1 VAL 277 HB -0.16 -0.05 0.04 -0.04 2.12 1.91 1gerB1 VAL 277 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.68 1gerB1 VAL 277 HG23 -0.21 0.01 -0.09 -0.04 0.95 0.62 1gerB1 LYS 278 H -0.03 0.06 0.23 -0.55 8.42 8.12 1gerB1 LYS 278 HA -0.02 0.17 0.94 -0.75 4.32 4.66 1gerB1 LYS 278 HB2 -0.01 0.07 0.06 -0.04 1.87 1.95 1gerB1 LYS 278 HB3 -0.02 0.07 0.02 -0.04 1.79 1.82 1gerB1 LYS 278 HG2 -0.02 -0.09 0.20 -0.04 1.46 1.51 1gerB1 LYS 278 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.43 1gerB1 LYS 278 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.64 1gerB1 LYS 278 HD3 -0.01 0.05 0.03 -0.04 1.68 1.71 1gerB1 LYS 278 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1gerB1 LYS 278 HE3 -0.01 -0.01 0.05 -0.04 2.99 2.98 1gerB1 THR 279 H -0.01 0.19 0.19 -0.55 8.28 8.11 1gerB1 THR 279 HA 0.03 0.17 1.02 -0.75 4.39 4.85 1gerB1 THR 279 HB 0.01 -0.04 -0.23 -0.04 4.32 4.01 1gerB1 THR 279 HG23 0.01 -0.01 -0.30 -0.04 1.22 0.88 1gerB1 ASN 280 H 0.06 0.45 0.14 -0.55 8.53 8.64 1gerB1 ASN 280 HA 0.02 0.23 0.69 -0.75 4.76 4.95 1gerB1 ASN 280 HB2 0.05 -0.06 0.17 -0.04 2.88 3.01 1gerB1 ASN 280 HB3 0.05 0.11 0.03 -0.04 2.79 2.94 1gerB1 ASN 280 HD21 0.23 0.03 -0.08 -0.04 7.03 7.17 1gerB1 ASN 280 HD22 0.08 0.10 -0.04 -0.04 7.74 7.83 1gerB1 GLU 281 H 0.03 0.17 0.16 -0.55 8.60 8.42 1gerB1 GLU 281 HA 0.00 0.14 0.21 -0.75 4.29 3.89 1gerB1 GLU 281 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 1gerB1 GLU 281 HB3 0.01 0.06 0.10 -0.04 1.99 2.11 1gerB1 GLU 281 HG2 0.01 0.06 0.08 -0.04 2.34 2.44 1gerB1 GLU 281 HG3 0.02 -0.08 0.16 -0.04 2.34 2.41 1gerB1 LYS 282 H 0.06 -0.01 -0.21 -0.55 8.42 7.70 1gerB1 LYS 282 HA -0.03 0.21 0.56 -0.75 4.32 4.31 1gerB1 LYS 282 HB2 0.19 -0.06 -0.03 -0.04 1.87 1.93 1gerB1 LYS 282 HB3 0.01 0.04 0.13 -0.04 1.79 1.93 1gerB1 LYS 282 HG2 0.13 0.03 0.01 -0.04 1.46 1.60 1gerB1 LYS 282 HG3 0.06 0.04 -0.06 -0.04 1.46 1.46 1gerB1 LYS 282 HD2 0.16 -0.10 0.02 -0.04 1.69 1.73 1gerB1 LYS 282 HD3 0.13 0.06 0.00 -0.04 1.68 1.84 1gerB1 LYS 282 HE2 0.05 0.07 0.00 -0.04 2.99 3.07 1gerB1 LYS 282 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 1gerB1 GLY 283 H -0.03 0.35 -0.46 -0.55 8.43 7.74 1gerB1 GLY 283 HA2 -0.06 0.10 0.17 -0.51 4.01 3.71 1gerB1 GLY 283 HA3 -0.16 0.12 0.36 -0.51 4.01 3.82 1gerB1 TYR 284 H -0.02 -0.09 -0.21 -0.55 8.29 7.42 1gerB1 TYR 284 HA 0.02 0.16 0.56 -0.75 4.56 4.55 1gerB1 TYR 284 HB2 0.00 -0.10 -0.18 -0.04 3.06 2.74 1gerB1 TYR 284 HB3 0.01 0.10 -0.34 -0.04 2.98 2.71 1gerB1 TYR 284 HD2 0.01 -0.06 -0.22 -0.04 7.15 6.84 1gerB1 TYR 284 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 1gerB1 ILE 285 H 0.15 0.56 0.32 -0.55 8.25 8.74 1gerB1 ILE 285 HA 0.05 0.13 0.74 -0.75 4.18 4.36 1gerB1 ILE 285 HB 0.08 -0.07 0.03 -0.04 1.89 1.89 1gerB1 ILE 285 HG12 0.03 0.05 -0.11 -0.04 1.49 1.42 1gerB1 ILE 285 HG13 0.06 -0.02 -0.01 -0.04 1.21 1.21 1gerB1 ILE 285 HG23 0.04 0.03 -0.20 -0.04 0.93 0.76 1gerB1 ILE 285 HD13 0.07 -0.02 -0.04 -0.04 0.88 0.85 1gerB1 VAL 286 H 0.03 0.50 0.32 -0.55 8.24 8.54 1gerB1 VAL 286 HA 0.02 0.07 0.53 -0.75 4.13 4.00 1gerB1 VAL 286 HB 0.01 0.02 0.12 -0.04 2.12 2.23 1gerB1 VAL 286 HG13 0.00 0.00 -0.14 -0.04 0.97 0.80 1gerB1 VAL 286 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.79 1gerB1 VAL 287 H -0.00 0.20 0.25 -0.55 8.24 8.14 1gerB1 VAL 287 HA 0.03 0.46 0.94 -0.75 4.13 4.81 1gerB1 VAL 287 HB 0.06 -0.13 -0.06 -0.04 2.12 1.95 1gerB1 VAL 287 HG13 0.07 0.04 -0.36 -0.04 0.97 0.67 1gerB1 VAL 287 HG23 -0.01 0.00 -0.06 -0.04 0.95 0.85 1gerB1 ASP 288 H 0.06 0.34 0.16 -0.55 8.40 8.41 1gerB1 ASP 288 HA -0.01 0.21 0.80 -0.75 4.63 4.87 1gerB1 ASP 288 HB2 0.03 -0.07 0.21 -0.04 2.71 2.84 1gerB1 ASP 288 HB3 0.04 0.12 0.06 -0.04 2.70 2.89 1gerB1 LYS 289 H -0.08 0.19 0.17 -0.55 8.42 8.15 1gerB1 LYS 289 HA -0.11 0.08 0.34 -0.75 4.32 3.87 1gerB1 LYS 289 HB2 -0.21 -0.00 0.15 -0.04 1.87 1.77 1gerB1 LYS 289 HB3 -0.35 -0.03 0.19 -0.04 1.79 1.57 1gerB1 LYS 289 HG2 -1.48 0.09 -0.11 -0.04 1.46 -0.08 1gerB1 LYS 289 HG3 -0.51 0.00 0.05 -0.04 1.46 0.97 1gerB1 LYS 289 HD2 -0.23 -0.03 0.04 -0.04 1.69 1.43 1gerB1 LYS 289 HD3 -0.28 -0.03 0.04 -0.04 1.68 1.37 1gerB1 LYS 289 HE2 -0.13 -0.01 0.01 -0.04 2.99 2.82 1gerB1 LYS 289 HE3 -0.38 0.07 -0.01 -0.04 2.99 2.62 1gerB1 TYR 290 H 0.07 -0.05 -0.41 -0.55 8.29 7.35 1gerB1 TYR 290 HA 0.08 0.29 0.90 -0.75 4.56 5.07 1gerB1 TYR 290 HB2 0.03 -0.11 0.04 -0.04 3.06 2.98 1gerB1 TYR 290 HB3 0.02 0.11 0.16 -0.04 2.98 3.24 1gerB1 TYR 290 HD2 0.01 0.08 -0.00 -0.04 7.15 7.19 1gerB1 TYR 290 HE2 -0.06 0.11 -0.07 -0.04 6.85 6.78 1gerB1 GLN 291 H 0.10 0.46 -0.18 -0.55 8.47 8.31 1gerB1 GLN 291 HA 0.12 0.05 0.30 -0.75 4.36 4.08 1gerB1 GLN 291 HB2 0.16 0.19 0.18 -0.04 2.15 2.64 1gerB1 GLN 291 HB3 0.16 0.10 0.24 -0.04 2.02 2.48 1gerB1 GLN 291 HG2 0.14 0.02 -0.42 -0.04 2.40 2.10 1gerB1 GLN 291 HG3 0.12 -0.03 -0.11 -0.04 2.39 2.33 1gerB1 GLN 291 HE21 0.12 -0.12 0.04 -0.04 6.97 6.96 1gerB1 GLN 291 HE22 0.12 0.43 0.24 -0.04 7.69 8.44 1gerB1 ASN 292 H 0.19 -0.10 -0.34 -0.55 8.53 7.74 1gerB1 ASN 292 HA 0.23 0.17 0.61 -0.75 4.76 5.02 1gerB1 ASN 292 HB2 0.12 -0.19 0.09 -0.04 2.88 2.86 1gerB1 ASN 292 HB3 0.07 0.26 0.05 -0.04 2.79 3.12 1gerB1 ASN 292 HD21 0.08 0.09 -0.01 -0.04 7.03 7.15 1gerB1 ASN 292 HD22 0.16 -0.12 0.00 -0.04 7.74 7.74 1gerB1 THR 293 H -0.04 0.52 0.36 -0.55 8.28 8.57 1gerB1 THR 293 HA 0.01 0.36 0.79 -0.75 4.39 4.80 1gerB1 THR 293 HB -0.03 -0.14 0.21 -0.04 4.32 4.32 1gerB1 THR 293 HG23 0.01 0.00 -0.18 -0.04 1.22 1.01 1gerB1 ASN 294 H -0.02 0.08 0.19 -0.55 8.53 8.23 1gerB1 ASN 294 HA -0.01 0.12 0.60 -0.75 4.76 4.71 1gerB1 ASN 294 HB2 -0.02 0.03 0.12 -0.04 2.88 2.97 1gerB1 ASN 294 HB3 -0.01 -0.02 0.15 -0.04 2.79 2.86 1gerB1 ASN 294 HD21 -0.04 0.63 0.21 -0.04 7.03 7.79 1gerB1 ASN 294 HD22 -0.03 -0.05 -0.00 -0.04 7.74 7.62 1gerB1 ILE 295 H -0.07 0.03 -0.23 -0.55 8.25 7.43 1gerB1 ILE 295 HA -0.05 0.08 0.67 -0.75 4.18 4.12 1gerB1 ILE 295 HB -0.10 -0.09 0.05 -0.04 1.89 1.70 1gerB1 ILE 295 HG12 -0.08 -0.21 -0.21 -0.04 1.49 0.95 1gerB1 ILE 295 HG13 -0.12 0.15 -0.24 -0.04 1.21 0.97 1gerB1 ILE 295 HG23 -0.07 0.07 -0.04 -0.04 0.93 0.85 1gerB1 ILE 295 HD13 -0.06 0.05 -0.10 -0.04 0.88 0.74 1gerB1 GLU 296 H -0.04 0.14 0.18 -0.55 8.60 8.34 1gerB1 GLU 296 HA -0.04 0.02 0.38 -0.75 4.29 3.90 1gerB1 GLU 296 HB2 -0.02 0.00 0.16 -0.04 2.09 2.19 1gerB1 GLU 296 HB3 -0.00 0.03 0.10 -0.04 1.99 2.07 1gerB1 GLU 296 HG2 -0.01 -0.01 0.09 -0.04 2.34 2.37 1gerB1 GLU 296 HG3 -0.01 0.01 0.08 -0.04 2.34 2.38 1gerB1 GLY 297 H -0.09 0.10 0.20 -0.55 8.43 8.10 1gerB1 GLY 297 HA2 0.10 0.01 0.45 -0.51 4.01 4.06 1gerB1 GLY 297 HA3 -0.04 0.21 0.63 -0.51 4.01 4.30 1gerB1 ILE 298 H -0.35 0.56 -0.14 -0.55 8.25 7.77 1gerB1 ILE 298 HA -0.14 0.26 1.07 -0.75 4.18 4.61 1gerB1 ILE 298 HB -0.13 -0.05 0.10 -0.04 1.89 1.77 1gerB1 ILE 298 HG12 0.05 0.08 -0.11 -0.04 1.49 1.47 1gerB1 ILE 298 HG13 -0.07 0.08 -0.29 -0.04 1.21 0.89 1gerB1 ILE 298 HG23 0.03 -0.03 -0.05 -0.04 0.93 0.84 1gerB1 ILE 298 HD13 -0.11 -0.00 -0.01 -0.04 0.88 0.71 1gerB1 TYR 299 H 0.08 0.55 0.45 -0.55 8.29 8.82 1gerB1 TYR 299 HA 0.09 0.19 1.02 -0.75 4.56 5.10 1gerB1 TYR 299 HB2 0.15 -0.13 -0.03 -0.04 3.06 3.01 1gerB1 TYR 299 HB3 0.10 0.13 0.06 -0.04 2.98 3.23 1gerB1 TYR 299 HD2 0.16 0.02 -0.24 -0.04 7.15 7.06 1gerB1 TYR 299 HE2 0.17 -0.01 -0.07 -0.04 6.85 6.89 1gerB1 ALA 300 H 0.18 0.60 0.29 -0.55 8.40 8.93 1gerB1 ALA 300 HA 0.13 0.23 0.78 -0.75 4.34 4.72 1gerB1 ALA 300 HB3 0.09 -0.02 -0.02 -0.04 1.41 1.42 1gerB1 VAL 301 H 0.09 0.38 0.29 -0.55 8.24 8.45 1gerB1 VAL 301 HA 0.11 0.24 0.65 -0.75 4.13 4.37 1gerB1 VAL 301 HB 0.10 -0.04 0.09 -0.04 2.12 2.23 1gerB1 VAL 301 HG13 0.11 0.05 -0.27 -0.04 0.97 0.82 1gerB1 VAL 301 HG23 0.07 -0.03 -0.16 -0.04 0.95 0.79 1gerB1 GLY 302 H 0.10 0.26 0.12 -0.55 8.43 8.36 1gerB1 GLY 302 HA2 0.08 0.08 0.30 -0.51 4.01 3.95 1gerB1 GLY 302 HA3 0.07 -0.00 0.53 -0.51 4.01 4.09 1gerB1 ASP 303 H 0.07 0.07 0.13 -0.55 8.40 8.13 1gerB1 ASP 303 HA 0.08 0.21 0.15 -0.75 4.63 4.31 1gerB1 ASP 303 HB2 0.09 -0.14 -0.01 -0.04 2.71 2.62 1gerB1 ASP 303 HB3 0.13 0.11 -0.12 -0.04 2.70 2.78 1gerB1 ASN 304 H 0.10 0.05 -0.34 -0.55 8.53 7.79 1gerB1 ASN 304 HA 0.23 0.16 0.47 -0.75 4.76 4.87 1gerB1 ASN 304 HB2 0.10 0.07 0.09 -0.04 2.88 3.10 1gerB1 ASN 304 HB3 0.09 0.03 0.08 -0.04 2.79 2.95 1gerB1 ASN 304 HD21 0.07 0.32 -0.21 -0.04 7.03 7.17 1gerB1 ASN 304 HD22 0.06 0.04 -0.04 -0.04 7.74 7.77 1gerB1 THR 305 H 0.09 0.34 -0.46 -0.55 8.28 7.70 1gerB1 THR 305 HA 0.11 0.29 0.92 -0.75 4.39 4.95 1gerB1 THR 305 HB -0.00 0.10 0.04 -0.04 4.32 4.42 1gerB1 THR 305 HG23 0.07 0.02 -0.36 -0.04 1.22 0.91 1gerB1 GLY 306 H -0.12 0.25 -0.19 -0.55 8.43 7.82 1gerB1 GLY 306 HA2 -1.04 0.02 0.27 -0.51 4.01 2.75 1gerB1 GLY 306 HA3 -0.87 0.09 0.36 -0.51 4.01 3.08 1gerB1 ALA 307 H -0.12 0.01 -0.40 -0.55 8.40 7.34 1gerB1 ALA 307 HA -0.15 0.14 0.54 -0.75 4.34 4.12 1gerB1 ALA 307 HB3 -0.08 0.01 -0.02 -0.04 1.41 1.28 1gerB1 VAL 308 H 0.03 0.16 0.09 -0.55 8.24 7.97 1gerB1 VAL 308 HA 0.02 -0.03 0.41 -0.75 4.13 3.78 1gerB1 VAL 308 HB 0.03 0.08 0.10 -0.04 2.12 2.30 1gerB1 VAL 308 HG13 0.14 0.00 0.06 -0.04 0.97 1.12 1gerB1 VAL 308 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 1gerB1 GLU 309 H 0.06 0.15 0.12 -0.55 8.60 8.38 1gerB1 GLU 309 HA 0.07 0.03 0.28 -0.75 4.29 3.92 1gerB1 GLU 309 HB2 0.14 -0.01 0.20 -0.04 2.09 2.39 1gerB1 GLU 309 HB3 0.14 -0.07 0.14 -0.04 1.99 2.16 1gerB1 GLU 309 HG2 0.08 -0.02 -0.05 -0.04 2.34 2.31 1gerB1 GLU 309 HG3 0.06 0.13 0.05 -0.04 2.34 2.53 1gerB1 LEU 310 H 0.05 0.58 0.31 -0.55 8.37 8.77 1gerB1 LEU 310 HA 0.04 0.18 0.97 -0.75 4.35 4.79 1gerB1 LEU 310 HB2 0.01 0.03 -0.04 -0.04 1.64 1.59 1gerB1 LEU 310 HB3 0.00 0.00 -0.02 -0.04 1.64 1.58 1gerB1 LEU 310 HG -0.03 -0.08 -0.47 -0.04 1.64 1.02 1gerB1 LEU 310 HD13 -0.04 0.04 -0.10 -0.04 0.93 0.79 1gerB1 LEU 310 HD23 -0.11 0.02 0.03 -0.04 0.89 0.79 1gerB1 THR 311 H 0.05 0.21 0.18 -0.55 8.28 8.17 1gerB1 THR 311 HA 0.04 -0.08 0.42 -0.75 4.39 4.02 1gerB1 THR 311 HB 0.04 0.12 0.22 -0.04 4.32 4.65 1gerB1 THR 311 HG23 0.03 0.03 -0.05 -0.04 1.22 1.19 1gerB1 PRO 312 HA 0.00 0.08 0.31 -0.51 4.44 4.31 1gerB1 PRO 312 HB2 -0.02 0.10 -0.03 -0.04 2.28 2.30 1gerB1 PRO 312 HB3 -0.01 0.12 0.08 -0.04 2.02 2.17 1gerB1 PRO 312 HG2 0.01 0.13 0.05 -0.04 2.03 2.18 1gerB1 PRO 312 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 1gerB1 PRO 312 HD2 0.01 0.11 -0.00 -0.04 3.68 3.76 1gerB1 PRO 312 HD3 0.02 0.02 0.18 -0.04 3.65 3.83 1gerB1 VAL 313 H 0.00 0.18 -0.46 -0.55 8.24 7.41 1gerB1 VAL 313 HA -0.08 0.17 0.53 -0.75 4.13 4.00 1gerB1 VAL 313 HB 0.04 0.10 0.11 -0.04 2.12 2.33 1gerB1 VAL 313 HG13 0.03 0.00 -0.11 -0.04 0.97 0.85 1gerB1 VAL 313 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 1gerB1 ALA 314 H 0.03 0.37 0.04 -0.55 8.40 8.29 1gerB1 ALA 314 HA 0.06 -0.01 0.46 -0.75 4.34 4.09 1gerB1 ALA 314 HB3 0.04 -0.02 0.08 -0.04 1.41 1.47 1gerB1 VAL 315 H 0.01 0.53 -0.18 -0.55 8.24 8.05 1gerB1 VAL 315 HA 0.01 0.07 0.24 -0.75 4.13 3.69 1gerB1 VAL 315 HB 0.00 0.02 0.09 -0.04 2.12 2.19 1gerB1 VAL 315 HG13 0.00 0.02 -0.14 -0.04 0.97 0.82 1gerB1 VAL 315 HG23 0.01 0.01 -0.04 -0.04 0.95 0.90 1gerB1 ALA 316 H -0.02 0.51 -0.15 -0.55 8.40 8.18 1gerB1 ALA 316 HA -0.02 0.04 0.25 -0.75 4.34 3.86 1gerB1 ALA 316 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 1gerB1 ALA 317 H -0.03 0.52 -0.18 -0.55 8.40 8.17 1gerB1 ALA 317 HA -0.02 0.05 0.45 -0.75 4.34 4.07 1gerB1 ALA 317 HB3 0.06 -0.01 0.09 -0.04 1.41 1.52 1gerB1 GLY 318 H 0.03 0.51 -0.20 -0.55 8.43 8.22 1gerB1 GLY 318 HA2 0.07 0.02 0.40 -0.51 4.01 3.99 1gerB1 GLY 318 HA3 0.05 0.06 0.29 -0.51 4.01 3.89 1gerB1 ARG 319 H 0.02 0.59 -0.08 -0.55 8.46 8.44 1gerB1 ARG 319 HA 0.06 0.08 0.37 -0.75 4.34 4.10 1gerB1 ARG 319 HB2 0.01 0.04 0.05 -0.04 1.90 1.96 1gerB1 ARG 319 HB3 0.03 -0.00 -0.07 -0.04 1.80 1.72 1gerB1 ARG 319 HG2 0.03 0.07 -0.00 -0.04 1.67 1.73 1gerB1 ARG 319 HG3 0.02 0.03 -0.01 -0.04 1.67 1.67 1gerB1 ARG 319 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.05 1gerB1 ARG 319 HD3 0.01 0.02 -0.05 -0.04 3.22 3.17 1gerB1 ARG 320 H 0.01 0.49 -0.24 -0.55 8.46 8.17 1gerB1 ARG 320 HA 0.01 0.04 0.41 -0.75 4.34 4.05 1gerB1 ARG 320 HB2 -0.01 0.10 0.03 -0.04 1.90 1.98 1gerB1 ARG 320 HB3 0.01 -0.04 -0.24 -0.04 1.80 1.49 1gerB1 ARG 320 HG2 -0.02 -0.02 -0.03 -0.04 1.67 1.55 1gerB1 ARG 320 HG3 -0.02 -0.03 -0.03 -0.04 1.67 1.55 1gerB1 ARG 320 HD2 -0.08 -0.04 -0.21 -0.04 3.22 2.85 1gerB1 ARG 320 HD3 -0.10 0.19 -0.26 -0.04 3.22 3.00 1gerB1 LEU 321 H 0.02 0.42 -0.32 -0.55 8.37 7.94 1gerB1 LEU 321 HA -0.06 0.12 0.50 -0.75 4.35 4.16 1gerB1 LEU 321 HB2 0.02 0.04 0.08 -0.04 1.64 1.73 1gerB1 LEU 321 HB3 0.01 0.12 0.15 -0.04 1.64 1.88 1gerB1 LEU 321 HG -0.25 -0.02 -0.31 -0.04 1.64 1.02 1gerB1 LEU 321 HD13 -0.35 0.03 0.02 -0.04 0.93 0.58 1gerB1 LEU 321 HD23 0.03 -0.03 -0.11 -0.04 0.89 0.74 1gerB1 SER 322 H 0.03 0.47 -0.13 -0.55 8.46 8.27 1gerB1 SER 322 HA -0.12 0.01 0.41 -0.75 4.49 4.03 1gerB1 SER 322 HB2 0.14 0.10 0.12 -0.04 3.95 4.27 1gerB1 SER 322 HB3 0.27 -0.01 -0.14 -0.04 3.93 4.01 1gerB1 GLU 323 H 0.03 0.45 -0.25 -0.55 8.60 8.28 1gerB1 GLU 323 HA -0.02 0.06 0.36 -0.75 4.29 3.93 1gerB1 GLU 323 HB2 -0.01 0.10 0.08 -0.04 2.09 2.23 1gerB1 GLU 323 HB3 -0.03 -0.03 -0.06 -0.04 1.99 1.83 1gerB1 GLU 323 HG2 0.10 0.17 0.03 -0.04 2.34 2.59 1gerB1 GLU 323 HG3 0.04 -0.08 -0.04 -0.04 2.34 2.22 1gerB1 ARG 324 H -0.10 0.46 -0.30 -0.55 8.46 7.97 1gerB1 ARG 324 HA -0.11 0.12 0.38 -0.75 4.34 3.98 1gerB1 ARG 324 HB2 -0.03 0.10 0.13 -0.04 1.90 2.06 1gerB1 ARG 324 HB3 -0.16 0.04 0.15 -0.04 1.80 1.79 1gerB1 ARG 324 HG2 -0.19 -0.09 -0.27 -0.04 1.67 1.08 1gerB1 ARG 324 HG3 -0.12 0.00 -0.03 -0.04 1.67 1.48 1gerB1 ARG 324 HD2 -0.30 -0.03 0.01 -0.04 3.22 2.86 1gerB1 ARG 324 HD3 -0.01 0.16 -0.03 -0.04 3.22 3.30 1gerB1 LEU 325 H -0.43 0.59 -0.07 -0.55 8.37 7.91 1gerB1 LEU 325 HA -0.49 0.07 0.59 -0.75 4.35 3.76 1gerB1 LEU 325 HB2 -1.52 0.03 0.10 -0.04 1.64 0.20 1gerB1 LEU 325 HB3 -1.86 -0.03 -0.01 -0.04 1.64 -0.30 1gerB1 LEU 325 HG -0.68 0.13 0.02 -0.04 1.64 1.06 1gerB1 LEU 325 HD13 -1.22 -0.03 -0.11 -0.04 0.93 -0.47 1gerB1 LEU 325 HD23 -0.46 -0.01 -0.03 -0.04 0.89 0.35 1gerB1 PHE 326 H -0.29 0.59 -0.12 -0.55 8.34 7.98 1gerB1 PHE 326 HA -0.13 0.20 0.90 -0.75 4.62 4.83 1gerB1 PHE 326 HB2 0.01 0.10 0.01 -0.04 3.15 3.23 1gerB1 PHE 326 HB3 -0.00 0.03 0.12 -0.04 3.06 3.16 1gerB1 PHE 326 HD2 -0.15 0.05 -0.07 -0.04 7.28 7.08 1gerB1 PHE 326 HE2 -0.79 -0.02 -0.11 -0.04 7.38 6.42 1gerB1 PHE 326 HZ -0.84 -0.01 -0.14 -0.04 7.32 6.28 1gerB1 ASN 327 H -0.19 0.34 -0.10 -0.55 8.53 8.03 1gerB1 ASN 327 HA -0.35 0.20 0.79 -0.75 4.76 4.65 1gerB1 ASN 327 HB2 -1.30 0.02 -0.14 -0.04 2.88 1.42 1gerB1 ASN 327 HB3 -0.37 -0.01 0.12 -0.04 2.79 2.48 1gerB1 ASN 327 HD21 -0.15 -0.04 0.03 -0.04 7.03 6.83 1gerB1 ASN 327 HD22 -0.20 -0.05 0.02 -0.04 7.74 7.46 1gerB1 ASN 328 H -0.14 0.14 -0.17 -0.55 8.53 7.82 1gerB1 ASN 328 HA -0.09 0.05 0.27 -0.75 4.76 4.23 1gerB1 ASN 328 HB2 -0.08 0.15 -0.16 -0.04 2.88 2.75 1gerB1 ASN 328 HB3 -0.06 -0.06 0.17 -0.04 2.79 2.80 1gerB1 ASN 328 HD21 -0.04 0.01 -0.09 -0.04 7.03 6.87 1gerB1 ASN 328 HD22 -0.07 0.03 -0.18 -0.04 7.74 7.48 1gerB1 LYS 329 H -0.11 0.35 -0.12 -0.55 8.42 7.98 1gerB1 LYS 329 HA -0.05 0.17 0.88 -0.75 4.32 4.56 1gerB1 LYS 329 HB2 -0.06 0.05 -0.18 -0.04 1.87 1.64 1gerB1 LYS 329 HB3 -0.02 -0.16 0.10 -0.04 1.79 1.66 1gerB1 LYS 329 HG2 -0.04 0.00 -0.01 -0.04 1.46 1.37 1gerB1 LYS 329 HG3 -0.09 0.27 -0.43 -0.04 1.46 1.17 1gerB1 LYS 329 HD2 -0.04 -0.06 -0.08 -0.04 1.69 1.47 1gerB1 LYS 329 HD3 -0.02 -0.09 -0.03 -0.04 1.68 1.51 1gerB1 LYS 329 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1gerB1 LYS 329 HE3 -0.07 0.15 -0.02 -0.04 2.99 3.00 1gerB1 PRO 330 HA -0.12 0.16 0.31 -0.51 4.44 4.28 1gerB1 PRO 330 HB2 -0.09 0.00 -0.01 -0.04 2.28 2.15 1gerB1 PRO 330 HB3 -0.08 0.04 0.08 -0.04 2.02 2.02 1gerB1 PRO 330 HG2 -0.04 -0.02 0.02 -0.04 2.03 1.95 1gerB1 PRO 330 HG3 -0.05 0.04 0.03 -0.04 2.03 2.01 1gerB1 PRO 330 HD2 -0.04 0.16 0.07 -0.04 3.68 3.83 1gerB1 PRO 330 HD3 -0.06 0.14 -0.26 -0.04 3.65 3.43 1gerB1 ASP 331 H -0.00 0.01 -0.48 -0.55 8.40 7.38 1gerB1 ASP 331 HA 0.07 0.20 0.82 -0.75 4.63 4.97 1gerB1 ASP 331 HB2 0.04 -0.03 -0.04 -0.04 2.71 2.64 1gerB1 ASP 331 HB3 0.09 -0.00 -0.08 -0.04 2.70 2.66 1gerB1 GLU 332 H 0.05 0.33 -0.09 -0.55 8.60 8.34 1gerB1 GLU 332 HA 0.09 -0.05 0.40 -0.75 4.29 3.98 1gerB1 GLU 332 HB2 0.01 0.12 0.13 -0.04 2.09 2.31 1gerB1 GLU 332 HB3 0.03 0.01 0.02 -0.04 1.99 2.00 1gerB1 GLU 332 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 1gerB1 GLU 332 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1gerB1 HIS 333 H -0.09 0.27 0.26 -0.55 8.41 8.30 1gerB1 HIS 333 HA 0.05 0.03 0.25 -0.75 4.63 4.20 1gerB1 HIS 333 HB2 -0.10 0.18 0.24 -0.04 3.26 3.53 1gerB1 HIS 333 HB3 0.07 0.20 -0.03 -0.04 3.20 3.40 1gerB1 HIS 333 HD2 -0.09 0.10 -0.10 -0.04 6.97 6.82 1gerB1 HIS 333 HE1 0.01 -0.05 -0.04 -0.04 7.75 7.63 1gerB1 LEU 334 H 0.03 0.16 0.14 -0.55 8.37 8.15 1gerB1 LEU 334 HA -0.21 0.13 0.75 -0.75 4.35 4.27 1gerB1 LEU 334 HB2 -0.18 0.00 -0.09 -0.04 1.64 1.33 1gerB1 LEU 334 HB3 -0.32 -0.03 0.07 -0.04 1.64 1.32 1gerB1 LEU 334 HG -0.65 0.04 -0.54 -0.04 1.64 0.44 1gerB1 LEU 334 HD13 -0.21 -0.01 -0.00 -0.04 0.93 0.67 1gerB1 LEU 334 HD23 -0.61 -0.04 -0.05 -0.04 0.89 0.16 1gerB1 ASP 335 H -0.19 0.20 0.14 -0.55 8.40 8.00 1gerB1 ASP 335 HA 0.02 0.09 0.79 -0.75 4.63 4.78 1gerB1 ASP 335 HB2 -0.08 0.07 0.10 -0.04 2.71 2.76 1gerB1 ASP 335 HB3 -0.09 0.04 0.21 -0.04 2.70 2.82 1gerB1 TYR 336 H 0.22 0.20 0.11 -0.55 8.29 8.27 1gerB1 TYR 336 HA -0.02 0.14 0.49 -0.75 4.56 4.41 1gerB1 TYR 336 HB2 -0.02 0.03 0.10 -0.04 3.06 3.14 1gerB1 TYR 336 HB3 -0.02 -0.07 0.15 -0.04 2.98 3.00 1gerB1 TYR 336 HD2 -0.01 0.03 0.03 -0.04 7.15 7.16 1gerB1 TYR 336 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.80 1gerB1 SER 337 H 0.03 0.08 -0.42 -0.55 8.46 7.60 1gerB1 SER 337 HA 0.03 0.09 0.71 -0.75 4.49 4.56 1gerB1 SER 337 HB2 0.02 -0.01 0.03 -0.04 3.95 3.95 1gerB1 SER 337 HB3 0.03 -0.02 0.01 -0.04 3.93 3.91 1gerB1 ASN 338 H 0.00 0.09 0.15 -0.55 8.53 8.22 1gerB1 ASN 338 HA -0.02 -0.11 0.32 -0.75 4.76 4.20 1gerB1 ASN 338 HB2 -0.01 0.19 -0.09 -0.04 2.88 2.93 1gerB1 ASN 338 HB3 -0.02 0.00 0.15 -0.04 2.79 2.88 1gerB1 ASN 338 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 1gerB1 ASN 338 HD22 0.00 0.07 -0.11 -0.04 7.74 7.66 1gerB1 ILE 339 H -0.02 0.03 -0.19 -0.55 8.25 7.53 1gerB1 ILE 339 HA -0.04 0.19 0.56 -0.75 4.18 4.14 1gerB1 ILE 339 HB -0.01 -0.07 0.04 -0.04 1.89 1.80 1gerB1 ILE 339 HG12 -0.07 0.02 -0.09 -0.04 1.49 1.30 1gerB1 ILE 339 HG13 -0.04 0.10 -0.43 -0.04 1.21 0.80 1gerB1 ILE 339 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1gerB1 ILE 339 HD13 -0.02 -0.01 -0.00 -0.04 0.88 0.81 1gerB1 PRO 340 HA -0.05 0.25 0.72 -0.51 4.44 4.85 1gerB1 PRO 340 HB2 -0.03 -0.03 -0.07 -0.04 2.28 2.12 1gerB1 PRO 340 HB3 -0.03 0.04 0.02 -0.04 2.02 2.01 1gerB1 PRO 340 HG2 -0.03 -0.06 0.06 -0.04 2.03 1.96 1gerB1 PRO 340 HG3 -0.02 0.06 0.04 -0.04 2.03 2.07 1gerB1 PRO 340 HD2 -0.04 0.02 0.23 -0.04 3.68 3.86 1gerB1 PRO 340 HD3 -0.03 0.38 0.26 -0.04 3.65 4.22 1gerB1 THR 341 H -0.05 0.63 0.38 -0.55 8.28 8.70 1gerB1 THR 341 HA -0.06 0.17 0.99 -0.75 4.39 4.73 1gerB1 THR 341 HB -0.03 -0.06 0.01 -0.04 4.32 4.20 1gerB1 THR 341 HG23 -0.09 -0.01 -0.10 -0.04 1.22 0.97 1gerB1 VAL 342 H -0.09 0.18 0.17 -0.55 8.24 7.95 1gerB1 VAL 342 HA -0.14 0.38 1.04 -0.75 4.13 4.65 1gerB1 VAL 342 HB -0.24 -0.06 0.12 -0.04 2.12 1.89 1gerB1 VAL 342 HG13 -0.88 -0.01 -0.15 -0.04 0.97 -0.11 1gerB1 VAL 342 HG23 -0.13 0.04 -0.04 -0.04 0.95 0.79 1gerB1 VAL 343 H -0.18 0.57 0.28 -0.55 8.24 8.35 1gerB1 VAL 343 HA -0.04 0.13 0.86 -0.75 4.13 4.33 1gerB1 VAL 343 HB -0.07 0.00 0.10 -0.04 2.12 2.12 1gerB1 VAL 343 HG13 0.04 -0.01 -0.18 -0.04 0.97 0.78 1gerB1 VAL 343 HG23 0.01 0.00 -0.15 -0.04 0.95 0.77 1gerB1 PHE 344 H 0.11 0.17 -0.01 -0.55 8.34 8.06 1gerB1 PHE 344 HA -0.43 0.13 0.60 -0.75 4.62 4.17 1gerB1 PHE 344 HB2 -0.34 -0.04 0.12 -0.04 3.15 2.85 1gerB1 PHE 344 HB3 -1.32 0.09 0.13 -0.04 3.06 1.93 1gerB1 PHE 344 HD2 -1.27 0.02 -0.03 -0.04 7.28 5.96 1gerB1 PHE 344 HE2 -0.38 -0.01 -0.04 -0.04 7.38 6.91 1gerB1 PHE 344 HZ -0.20 0.03 -0.05 -0.04 7.32 7.07 1gerB1 SER 345 H -0.04 0.24 -0.54 -0.55 8.46 7.56 1gerB1 SER 345 HA 0.21 0.13 0.49 -0.75 4.49 4.56 1gerB1 SER 345 HB2 0.06 0.17 -0.11 -0.04 3.95 4.03 1gerB1 SER 345 HB3 0.03 -0.12 -0.14 -0.04 3.93 3.66 1gerB1 HIS 346 H 0.29 0.21 -0.01 -0.55 8.41 8.35 1gerB1 HIS 346 HA 0.07 0.07 0.72 -0.75 4.63 4.73 1gerB1 HIS 346 HB2 0.04 0.04 0.14 -0.04 3.26 3.44 1gerB1 HIS 346 HB3 0.03 0.07 0.00 -0.04 3.20 3.25 1gerB1 HIS 346 HD2 0.03 0.02 -0.05 -0.04 6.97 6.93 1gerB1 HIS 346 HE1 0.14 -0.04 -0.30 -0.04 7.75 7.51 1gerB1 PRO 347 HA -0.25 0.11 0.26 -0.51 4.44 4.05 1gerB1 PRO 347 HB2 -0.22 -0.16 -0.13 -0.04 2.28 1.72 1gerB1 PRO 347 HB3 -0.32 0.04 0.06 -0.04 2.02 1.75 1gerB1 PRO 347 HG2 -0.05 -0.04 -0.16 -0.04 2.03 1.73 1gerB1 PRO 347 HG3 -0.04 0.18 -0.03 -0.04 2.03 2.10 1gerB1 PRO 347 HD2 -0.00 0.07 0.34 -0.04 3.68 4.04 1gerB1 PRO 347 HD3 0.01 0.14 0.06 -0.04 3.65 3.82 1gerB1 PRO 348 HA -0.11 0.11 0.56 -0.51 4.44 4.49 1gerB1 PRO 348 HB2 -0.20 -0.09 -0.07 -0.04 2.28 1.88 1gerB1 PRO 348 HB3 -0.33 0.06 0.14 -0.04 2.02 1.86 1gerB1 PRO 348 HG2 -0.00 -0.11 0.09 -0.04 2.03 1.96 1gerB1 PRO 348 HG3 0.17 0.03 0.08 -0.04 2.03 2.27 1gerB1 PRO 348 HD2 -0.28 -0.01 0.05 -0.04 3.68 3.39 1gerB1 PRO 348 HD3 0.09 0.32 0.11 -0.04 3.65 4.13 1gerB1 ILE 349 H -0.17 0.49 0.41 -0.55 8.25 8.44 1gerB1 ILE 349 HA 0.00 0.33 1.09 -0.75 4.18 4.85 1gerB1 ILE 349 HB -0.03 -0.17 0.15 -0.04 1.89 1.80 1gerB1 ILE 349 HG12 0.00 0.08 -0.06 -0.04 1.49 1.47 1gerB1 ILE 349 HG13 -0.04 0.08 -0.30 -0.04 1.21 0.91 1gerB1 ILE 349 HG23 0.16 0.00 -0.12 -0.04 0.93 0.93 1gerB1 ILE 349 HD13 -0.10 -0.02 -0.10 -0.04 0.88 0.61 1gerB1 GLY 350 H 0.06 0.69 0.38 -0.55 8.43 9.02 1gerB1 GLY 350 HA2 -0.02 0.27 1.03 -0.51 4.01 4.78 1gerB1 GLY 350 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 1gerB1 THR 351 H 0.00 0.58 0.36 -0.55 8.28 8.67 1gerB1 THR 351 HA -0.05 0.34 0.87 -0.75 4.39 4.80 1gerB1 THR 351 HB 0.20 -0.01 -0.08 -0.04 4.32 4.38 1gerB1 THR 351 HG23 -0.07 -0.03 -0.06 -0.04 1.22 1.02 1gerB1 VAL 352 H -0.24 0.66 0.35 -0.55 8.24 8.46 1gerB1 VAL 352 HA -0.07 0.11 0.39 -0.75 4.13 3.82 1gerB1 VAL 352 HB -0.06 -0.01 -0.11 -0.04 2.12 1.89 1gerB1 VAL 352 HG13 -0.09 0.00 -0.14 -0.04 0.97 0.70 1gerB1 VAL 352 HG23 -0.04 0.01 -0.28 -0.04 0.95 0.61 1gerB1 GLY 353 H -0.04 0.08 0.08 -0.55 8.43 8.00 1gerB1 GLY 353 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.85 1gerB1 GLY 353 HA3 -0.03 0.29 0.55 -0.51 4.01 4.31 1gerB1 LEU 354 H 0.05 0.66 0.33 -0.55 8.37 8.86 1gerB1 LEU 354 HA 0.06 -0.01 0.41 -0.75 4.35 4.05 1gerB1 LEU 354 HB2 0.09 0.02 -0.04 -0.04 1.64 1.67 1gerB1 LEU 354 HB3 0.08 -0.06 -0.02 -0.04 1.64 1.60 1gerB1 LEU 354 HG 0.08 0.09 0.09 -0.04 1.64 1.86 1gerB1 LEU 354 HD13 0.21 0.01 -0.12 -0.04 0.93 0.98 1gerB1 LEU 354 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 1gerB1 THR 355 H 0.02 0.09 0.16 -0.55 8.28 8.00 1gerB1 THR 355 HA -0.33 0.12 0.60 -0.75 4.39 4.03 1gerB1 THR 355 HB -0.13 -0.07 0.13 -0.04 4.32 4.22 1gerB1 THR 355 HG23 -0.12 0.05 -0.01 -0.04 1.22 1.10 1gerB1 GLU 356 H -0.11 0.10 0.10 -0.55 8.60 8.15 1gerB1 GLU 356 HA 0.02 0.12 0.40 -0.75 4.29 4.08 1gerB1 GLU 356 HB2 -0.00 0.04 0.08 -0.04 2.09 2.16 1gerB1 GLU 356 HB3 -0.02 -0.01 0.14 -0.04 1.99 2.06 1gerB1 GLU 356 HG2 0.00 -0.01 -0.20 -0.04 2.34 2.09 1gerB1 GLU 356 HG3 0.01 0.04 -0.02 -0.04 2.34 2.32 1gerB1 PRO 357 HA 0.01 0.08 0.37 -0.51 4.44 4.39 1gerB1 PRO 357 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 1gerB1 PRO 357 HB3 0.01 0.09 0.04 -0.04 2.02 2.11 1gerB1 PRO 357 HG2 0.00 0.11 0.06 -0.04 2.03 2.16 1gerB1 PRO 357 HG3 -0.00 0.08 0.05 -0.04 2.03 2.12 1gerB1 PRO 357 HD2 -0.03 -0.01 0.03 -0.04 3.68 3.63 1gerB1 PRO 357 HD3 -0.02 0.08 0.15 -0.04 3.65 3.82 1gerB1 GLN 358 H 0.00 0.05 -0.33 -0.55 8.47 7.65 1gerB1 GLN 358 HA 0.01 0.07 0.29 -0.75 4.36 3.98 1gerB1 GLN 358 HB2 0.03 -0.01 0.10 -0.04 2.15 2.23 1gerB1 GLN 358 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 1gerB1 GLN 358 HG2 0.00 0.06 0.03 -0.04 2.40 2.44 1gerB1 GLN 358 HG3 -0.00 -0.05 0.03 -0.04 2.39 2.33 1gerB1 GLN 358 HE21 -0.03 0.03 0.02 -0.04 6.97 6.95 1gerB1 GLN 358 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 1gerB1 ALA 359 H 0.05 0.55 -0.30 -0.55 8.40 8.16 1gerB1 ALA 359 HA 0.22 0.03 0.23 -0.75 4.34 4.06 1gerB1 ALA 359 HB3 0.09 0.02 -0.05 -0.04 1.41 1.43 1gerB1 ARG 360 H 0.05 0.60 -0.07 -0.55 8.46 8.49 1gerB1 ARG 360 HA 0.07 0.06 0.17 -0.75 4.34 3.89 1gerB1 ARG 360 HB2 0.02 0.08 0.06 -0.04 1.90 2.03 1gerB1 ARG 360 HB3 0.02 -0.08 -0.07 -0.04 1.80 1.63 1gerB1 ARG 360 HG2 0.02 0.00 -0.06 -0.04 1.67 1.59 1gerB1 ARG 360 HG3 0.03 0.05 -0.03 -0.04 1.67 1.68 1gerB1 ARG 360 HD2 0.01 -0.05 -0.17 -0.04 3.22 2.97 1gerB1 ARG 360 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.12 1gerB1 GLU 361 H 0.02 0.51 -0.21 -0.55 8.60 8.39 1gerB1 GLU 361 HA 0.00 0.00 0.42 -0.75 4.29 3.96 1gerB1 GLU 361 HB2 -0.01 0.08 0.10 -0.04 2.09 2.23 1gerB1 GLU 361 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.90 1gerB1 GLU 361 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.26 1gerB1 GLU 361 HG3 0.01 0.20 0.02 -0.04 2.34 2.52 1gerB1 GLN 362 H -0.01 0.48 -0.09 -0.55 8.47 8.31 1gerB1 GLN 362 HA -0.14 0.08 0.55 -0.75 4.36 4.09 1gerB1 GLN 362 HB2 -0.12 -0.06 0.09 -0.04 2.15 2.02 1gerB1 GLN 362 HB3 -0.13 0.08 0.16 -0.04 2.02 2.09 1gerB1 GLN 362 HG2 -1.05 0.03 -0.19 -0.04 2.40 1.15 1gerB1 GLN 362 HG3 -0.32 -0.03 0.04 -0.04 2.39 2.05 1gerB1 GLN 362 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.85 1gerB1 GLN 362 HE22 -0.43 0.02 -0.04 -0.04 7.69 7.20 1gerB1 TYR 363 H 0.11 0.57 -0.08 -0.55 8.29 8.34 1gerB1 TYR 363 HA -0.00 0.19 0.97 -0.75 4.56 4.97 1gerB1 TYR 363 HB2 -0.00 0.10 -0.02 -0.04 3.06 3.09 1gerB1 TYR 363 HB3 -0.00 -0.09 0.10 -0.04 2.98 2.94 1gerB1 TYR 363 HD2 -0.00 0.07 0.03 -0.04 7.15 7.20 1gerB1 TYR 363 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.73 1gerB1 GLY 364 H 0.05 0.40 -0.19 -0.55 8.43 8.15 1gerB1 GLY 364 HA2 0.03 0.03 0.48 -0.51 4.01 4.03 1gerB1 GLY 364 HA3 0.04 0.06 0.63 -0.51 4.01 4.23 1gerB1 ASP 365 H 0.02 0.16 0.17 -0.55 8.40 8.21 1gerB1 ASP 365 HA 0.02 0.04 0.39 -0.75 4.63 4.32 1gerB1 ASP 365 HB2 0.01 -0.01 0.09 -0.04 2.71 2.76 1gerB1 ASP 365 HB3 0.00 0.05 0.05 -0.04 2.70 2.76 1gerB1 ASP 366 H 0.02 0.07 -0.27 -0.55 8.40 7.67 1gerB1 ASP 366 HA -0.00 0.11 0.39 -0.75 4.63 4.37 1gerB1 ASP 366 HB2 0.01 0.02 -0.00 -0.04 2.71 2.70 1gerB1 ASP 366 HB3 0.00 0.02 0.02 -0.04 2.70 2.71 1gerB1 GLN 367 H 0.03 0.41 -0.29 -0.55 8.47 8.07 1gerB1 GLN 367 HA -0.01 0.07 0.79 -0.75 4.36 4.46 1gerB1 GLN 367 HB2 0.08 0.39 0.08 -0.04 2.15 2.65 1gerB1 GLN 367 HB3 0.00 -0.19 0.11 -0.04 2.02 1.91 1gerB1 GLN 367 HG2 0.03 -0.09 -0.11 -0.04 2.40 2.18 1gerB1 GLN 367 HG3 0.07 0.18 0.11 -0.04 2.39 2.71 1gerB1 GLN 367 HE21 0.04 -0.08 0.05 -0.04 6.97 6.94 1gerB1 GLN 367 HE22 0.12 0.12 0.07 -0.04 7.69 7.96 1gerB1 VAL 368 H -0.00 0.26 -0.23 -0.55 8.24 7.72 1gerB1 VAL 368 HA -0.06 0.28 0.74 -0.75 4.13 4.33 1gerB1 VAL 368 HB -0.00 -0.01 0.02 -0.04 2.12 2.09 1gerB1 VAL 368 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.68 1gerB1 VAL 368 HG23 0.04 0.02 -0.35 -0.04 0.95 0.62 1gerB1 LYS 369 H -0.06 0.63 0.29 -0.55 8.42 8.73 1gerB1 LYS 369 HA -0.12 0.13 0.79 -0.75 4.32 4.37 1gerB1 LYS 369 HB2 -0.07 0.06 -0.09 -0.04 1.87 1.73 1gerB1 LYS 369 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.69 1gerB1 LYS 369 HG2 -0.12 -0.01 -0.08 -0.04 1.46 1.20 1gerB1 LYS 369 HG3 -0.59 0.01 -0.30 -0.04 1.46 0.53 1gerB1 LYS 369 HD2 -0.18 0.02 0.12 -0.04 1.69 1.61 1gerB1 LYS 369 HD3 -0.14 -0.01 -0.01 -0.04 1.68 1.48 1gerB1 LYS 369 HE2 -0.60 0.26 0.04 -0.04 2.99 2.64 1gerB1 LYS 369 HE3 -0.24 -0.04 0.05 -0.04 2.99 2.72 1gerB1 VAL 370 H -0.18 0.23 0.17 -0.55 8.24 7.90 1gerB1 VAL 370 HA -0.01 0.26 1.01 -0.75 4.13 4.64 1gerB1 VAL 370 HB -0.06 -0.01 0.09 -0.04 2.12 2.11 1gerB1 VAL 370 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 1gerB1 VAL 370 HG23 -0.01 -0.02 -0.15 -0.04 0.95 0.73 1gerB1 TYR 371 H 0.18 0.63 0.41 -0.55 8.29 8.96 1gerB1 TYR 371 HA 0.02 0.18 0.83 -0.75 4.56 4.84 1gerB1 TYR 371 HB2 0.04 -0.08 0.12 -0.04 3.06 3.09 1gerB1 TYR 371 HB3 0.03 0.04 -0.00 -0.04 2.98 3.01 1gerB1 TYR 371 HD2 -0.00 0.04 -0.11 -0.04 7.15 7.03 1gerB1 TYR 371 HE2 -0.01 -0.04 -0.10 -0.04 6.85 6.66 1gerB1 LYS 372 H 0.13 0.35 0.23 -0.55 8.42 8.58 1gerB1 LYS 372 HA 0.10 0.34 1.16 -0.75 4.32 5.17 1gerB1 LYS 372 HB2 0.05 0.00 0.00 -0.04 1.87 1.88 1gerB1 LYS 372 HB3 0.06 0.02 0.10 -0.04 1.79 1.92 1gerB1 LYS 372 HG2 0.06 -0.02 -0.09 -0.04 1.46 1.38 1gerB1 LYS 372 HG3 0.04 -0.07 -0.43 -0.04 1.46 0.95 1gerB1 LYS 372 HD2 0.03 0.04 -0.07 -0.04 1.69 1.65 1gerB1 LYS 372 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.57 1gerB1 LYS 372 HE2 -0.00 0.03 -0.10 -0.04 2.99 2.88 1gerB1 LYS 372 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 1gerB1 SER 373 H 0.06 0.53 0.41 -0.55 8.46 8.92 1gerB1 SER 373 HA 0.09 0.12 0.67 -0.75 4.49 4.61 1gerB1 SER 373 HB2 0.04 0.10 -0.19 -0.04 3.95 3.87 1gerB1 SER 373 HB3 0.04 -0.09 -0.05 -0.04 3.93 3.79 1gerB1 SER 374 H 0.17 0.40 0.22 -0.55 8.46 8.69 1gerB1 SER 374 HA -0.00 0.29 1.08 -0.75 4.49 5.11 1gerB1 SER 374 HB2 0.04 -0.04 -0.21 -0.04 3.95 3.70 1gerB1 SER 374 HB3 0.06 -0.00 0.08 -0.04 3.93 4.02 1gerB1 PHE 375 H -0.25 0.56 0.41 -0.55 8.34 8.51 1gerB1 PHE 375 HA 0.02 0.14 0.58 -0.75 4.62 4.61 1gerB1 PHE 375 HB2 0.02 -0.02 0.19 -0.04 3.15 3.30 1gerB1 PHE 375 HB3 0.01 0.10 -0.05 -0.04 3.06 3.08 1gerB1 PHE 375 HD2 0.01 0.07 -0.29 -0.04 7.28 7.03 1gerB1 PHE 375 HE2 -0.03 -0.07 -0.15 -0.04 7.38 7.09 1gerB1 PHE 375 HZ -0.03 -0.04 -0.06 -0.04 7.32 7.15 1gerB1 THR 376 H 0.24 0.20 0.16 -0.55 8.28 8.34 1gerB1 THR 376 HA 0.01 0.21 0.87 -0.75 4.39 4.73 1gerB1 THR 376 HB 0.10 -0.02 0.04 -0.04 4.32 4.40 1gerB1 THR 376 HG23 0.06 0.04 -0.12 -0.04 1.22 1.16 1gerB1 ALA 377 H 0.07 0.67 0.24 -0.55 8.40 8.83 1gerB1 ALA 377 HA 0.18 0.02 0.41 -0.75 4.34 4.20 1gerB1 ALA 377 HB3 0.22 0.01 0.14 -0.04 1.41 1.74 1gerB1 MET 378 H 0.16 0.14 0.17 -0.55 8.47 8.38 1gerB1 MET 378 HA 0.07 0.11 0.32 -0.75 4.52 4.26 1gerB1 MET 378 HB2 0.08 0.05 0.11 -0.04 2.15 2.35 1gerB1 MET 378 HB3 0.06 -0.05 0.09 -0.04 2.03 2.10 1gerB1 MET 378 HG2 0.05 0.03 -0.12 -0.04 2.63 2.55 1gerB1 MET 378 HG3 0.04 0.03 0.05 -0.04 2.56 2.64 1gerB1 MET 378 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.03 1gerB1 TYR 379 H 0.07 -0.01 -0.22 -0.55 8.29 7.58 1gerB1 TYR 379 HA -0.04 0.11 0.34 -0.75 4.56 4.22 1gerB1 TYR 379 HB2 -0.31 -0.03 0.06 -0.04 3.06 2.74 1gerB1 TYR 379 HB3 -0.59 -0.09 0.02 -0.04 2.98 2.27 1gerB1 TYR 379 HD2 -0.88 -0.02 -0.03 -0.04 7.15 6.18 1gerB1 TYR 379 HE2 -0.54 0.03 -0.03 -0.04 6.85 6.27 1gerB1 THR 380 H -0.05 0.14 -0.26 -0.55 8.28 7.56 1gerB1 THR 380 HA -0.19 0.18 0.68 -0.75 4.39 4.30 1gerB1 THR 380 HB 0.20 0.35 0.07 -0.04 4.32 4.90 1gerB1 THR 380 HG23 -0.02 -0.03 0.00 -0.04 1.22 1.13 1gerB1 ALA 381 H 0.01 0.28 -0.22 -0.55 8.40 7.93 1gerB1 ALA 381 HA 0.02 -0.02 0.17 -0.75 4.34 3.77 1gerB1 ALA 381 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 1gerB1 VAL 382 H -0.09 0.19 -0.36 -0.55 8.24 7.43 1gerB1 VAL 382 HA -0.09 0.14 0.76 -0.75 4.13 4.19 1gerB1 VAL 382 HB -0.23 0.02 0.14 -0.04 2.12 2.01 1gerB1 VAL 382 HG13 -0.08 -0.02 -0.04 -0.04 0.97 0.79 1gerB1 VAL 382 HG23 -0.55 0.02 -0.12 -0.04 0.95 0.25 1gerB1 THR 383 H -0.04 0.48 -0.33 -0.55 8.28 7.84 1gerB1 THR 383 HA -0.06 0.22 0.87 -0.75 4.39 4.67 1gerB1 THR 383 HB 0.16 -0.00 0.17 -0.04 4.32 4.61 1gerB1 THR 383 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.14 1gerB1 THR 384 H -0.05 0.19 0.14 -0.55 8.28 8.01 1gerB1 THR 384 HA -0.10 0.13 0.63 -0.75 4.39 4.30 1gerB1 THR 384 HB -0.23 0.00 0.19 -0.04 4.32 4.24 1gerB1 THR 384 HG23 -0.09 0.00 0.01 -0.04 1.22 1.11 1gerB1 HIS 385 H 0.09 0.06 -0.52 -0.55 8.41 7.50 1gerB1 HIS 385 HA 0.03 0.25 0.87 -0.75 4.63 5.03 1gerB1 HIS 385 HB2 0.08 -0.07 0.08 -0.04 3.26 3.32 1gerB1 HIS 385 HB3 0.04 0.02 0.09 -0.04 3.20 3.30 1gerB1 HIS 385 HD2 -0.06 -0.02 -0.03 -0.04 6.97 6.81 1gerB1 HIS 385 HE1 -0.07 -0.00 0.02 -0.04 7.75 7.66 1gerB1 ARG 386 H 0.05 0.17 -0.24 -0.55 8.46 7.89 1gerB1 ARG 386 HA 0.11 -0.00 0.23 -0.75 4.34 3.93 1gerB1 ARG 386 HB2 0.04 -0.01 -0.01 -0.04 1.90 1.89 1gerB1 ARG 386 HB3 0.05 -0.09 -0.09 -0.04 1.80 1.63 1gerB1 ARG 386 HG2 0.04 0.18 -0.09 -0.04 1.67 1.76 1gerB1 ARG 386 HG3 0.01 0.03 -0.01 -0.04 1.67 1.66 1gerB1 ARG 386 HD2 0.02 -0.09 -0.02 -0.04 3.22 3.09 1gerB1 ARG 386 HD3 0.03 -0.10 0.02 -0.04 3.22 3.12 1gerB1 GLN 387 H 0.13 0.06 0.19 -0.55 8.47 8.30 1gerB1 GLN 387 HA 0.10 0.29 0.93 -0.75 4.36 4.92 1gerB1 GLN 387 HB2 0.27 0.17 -0.10 -0.04 2.15 2.44 1gerB1 GLN 387 HB3 0.28 -0.20 0.14 -0.04 2.02 2.20 1gerB1 GLN 387 HG2 0.09 0.12 -0.00 -0.04 2.40 2.56 1gerB1 GLN 387 HG3 0.11 0.09 0.05 -0.04 2.39 2.60 1gerB1 GLN 387 HE21 0.18 -0.07 -0.07 -0.04 6.97 6.97 1gerB1 GLN 387 HE22 0.17 0.13 -0.07 -0.04 7.69 7.88 1gerB1 PRO 388 HA -0.06 0.21 0.78 -0.51 4.44 4.86 1gerB1 PRO 388 HB2 -0.05 -0.01 -0.08 -0.04 2.28 2.10 1gerB1 PRO 388 HB3 -0.01 0.04 0.08 -0.04 2.02 2.08 1gerB1 PRO 388 HG2 -0.00 -0.01 0.01 -0.04 2.03 1.99 1gerB1 PRO 388 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 1gerB1 PRO 388 HD2 0.05 0.13 0.23 -0.04 3.68 4.05 1gerB1 PRO 388 HD3 0.03 0.20 0.10 -0.04 3.65 3.94 1gerB1 CYS 389 H -0.31 0.57 0.35 -0.55 8.50 8.57 1gerB1 CYS 389 HA -0.19 0.31 0.95 -0.75 4.58 4.89 1gerB1 CYS 389 HB2 -0.35 -0.09 -0.05 -0.04 2.97 2.44 1gerB1 CYS 389 HB3 -1.59 -0.05 -0.02 -0.04 2.97 1.27 1gerB1 ARG 390 H -0.10 0.57 0.36 -0.55 8.46 8.74 1gerB1 ARG 390 HA -0.07 0.34 1.21 -0.75 4.34 5.06 1gerB1 ARG 390 HB2 -0.01 -0.08 0.06 -0.04 1.90 1.83 1gerB1 ARG 390 HB3 0.00 0.03 0.10 -0.04 1.80 1.89 1gerB1 ARG 390 HG2 -0.06 0.12 -0.16 -0.04 1.67 1.52 1gerB1 ARG 390 HG3 -0.05 -0.03 -0.22 -0.04 1.67 1.34 1gerB1 ARG 390 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1gerB1 ARG 390 HD3 0.00 0.00 0.00 -0.04 3.22 3.19 1gerB1 MET 391 H 0.01 0.65 0.39 -0.55 8.47 8.97 1gerB1 MET 391 HA 0.06 0.23 1.08 -0.75 4.52 5.13 1gerB1 MET 391 HB2 -0.22 -0.02 -0.07 -0.04 2.15 1.80 1gerB1 MET 391 HB3 -0.70 0.04 -0.03 -0.04 2.03 1.29 1gerB1 MET 391 HG2 -0.15 0.01 -0.15 -0.04 2.63 2.29 1gerB1 MET 391 HG3 -0.08 -0.10 -0.62 -0.04 2.56 1.72 1gerB1 MET 391 HE3 0.15 -0.03 -0.25 -0.04 2.10 1.92 1gerB1 LYS 392 H 0.28 0.60 0.37 -0.55 8.42 9.12 1gerB1 LYS 392 HA 0.16 0.41 1.14 -0.75 4.32 5.28 1gerB1 LYS 392 HB2 0.12 -0.03 -0.20 -0.04 1.87 1.72 1gerB1 LYS 392 HB3 0.24 -0.12 0.04 -0.04 1.79 1.90 1gerB1 LYS 392 HG2 0.17 0.02 -0.38 -0.04 1.46 1.23 1gerB1 LYS 392 HG3 0.11 0.15 0.01 -0.04 1.46 1.69 1gerB1 LYS 392 HD2 0.07 -0.12 -0.08 -0.04 1.69 1.51 1gerB1 LYS 392 HD3 0.06 -0.02 -0.09 -0.04 1.68 1.59 1gerB1 LYS 392 HE2 0.04 0.11 -0.07 -0.04 2.99 3.03 1gerB1 LYS 392 HE3 0.05 -0.03 -0.09 -0.04 2.99 2.89 1gerB1 LEU 393 H 0.20 0.61 0.37 -0.55 8.37 9.00 1gerB1 LEU 393 HA 0.06 0.21 1.07 -0.75 4.35 4.94 1gerB1 LEU 393 HB2 0.18 -0.07 0.17 -0.04 1.64 1.88 1gerB1 LEU 393 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.63 1gerB1 LEU 393 HG 0.29 -0.05 -0.08 -0.04 1.64 1.76 1gerB1 LEU 393 HD13 -0.11 0.04 -0.00 -0.04 0.93 0.82 1gerB1 LEU 393 HD23 -0.14 0.01 0.08 -0.04 0.89 0.81 1gerB1 VAL 394 H 0.02 0.65 0.31 -0.55 8.24 8.67 1gerB1 VAL 394 HA 0.05 0.16 0.91 -0.75 4.13 4.49 1gerB1 VAL 394 HB 0.07 -0.05 0.14 -0.04 2.12 2.25 1gerB1 VAL 394 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 1gerB1 VAL 394 HG23 0.15 -0.02 -0.25 -0.04 0.95 0.79 1gerB1 CYS 395 H 0.00 0.80 0.37 -0.55 8.50 9.12 1gerB1 CYS 395 HA -0.07 0.30 1.07 -0.75 4.58 5.12 1gerB1 CYS 395 HB2 0.05 0.00 0.06 -0.04 2.97 3.04 1gerB1 CYS 395 HB3 -0.01 -0.07 -0.10 -0.04 2.97 2.74 1gerB1 VAL 396 H -0.14 0.62 0.28 -0.55 8.24 8.45 1gerB1 VAL 396 HA -0.14 0.38 0.92 -0.75 4.13 4.54 1gerB1 VAL 396 HB -0.45 0.00 0.06 -0.04 2.12 1.70 1gerB1 VAL 396 HG13 -0.66 -0.01 -0.23 -0.04 0.97 0.03 1gerB1 VAL 396 HG23 -0.44 0.00 -0.03 -0.04 0.95 0.45 1gerB1 GLY 397 H -0.08 0.62 0.27 -0.55 8.43 8.70 1gerB1 GLY 397 HA2 -0.03 0.07 0.41 -0.51 4.01 3.95 1gerB1 GLY 397 HA3 -0.05 0.02 0.36 -0.51 4.01 3.83 1gerB1 SER 398 H -0.01 0.14 0.19 -0.55 8.46 8.23 1gerB1 SER 398 HA -0.00 0.13 0.46 -0.75 4.49 4.32 1gerB1 SER 398 HB2 -0.00 0.06 0.04 -0.04 3.95 4.00 1gerB1 SER 398 HB3 -0.00 0.04 0.15 -0.04 3.93 4.08 1gerB1 GLU 399 H -0.01 0.04 -0.06 -0.55 8.60 8.02 1gerB1 GLU 399 HA -0.01 0.09 0.36 -0.75 4.29 3.98 1gerB1 GLU 399 HB2 -0.02 0.00 0.03 -0.04 2.09 2.05 1gerB1 GLU 399 HB3 -0.02 0.02 0.03 -0.04 1.99 1.98 1gerB1 GLU 399 HG2 -0.01 0.04 0.03 -0.04 2.34 2.37 1gerB1 GLU 399 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1gerB1 GLU 400 H -0.03 0.32 -0.73 -0.55 8.60 7.62 1gerB1 GLU 400 HA -0.03 0.10 0.12 -0.75 4.29 3.72 1gerB1 GLU 400 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 1gerB1 GLU 400 HB3 0.03 -0.09 0.15 -0.04 1.99 2.04 1gerB1 GLU 400 HG2 0.04 0.08 -0.08 -0.04 2.34 2.33 1gerB1 GLU 400 HG3 0.02 0.21 -0.23 -0.04 2.34 2.30 1gerB1 LYS 401 H -0.07 0.46 0.10 -0.55 8.42 8.35 1gerB1 LYS 401 HA -0.07 0.13 0.55 -0.75 4.32 4.18 1gerB1 LYS 401 HB2 -0.06 -0.06 0.09 -0.04 1.87 1.80 1gerB1 LYS 401 HB3 -0.11 -0.10 0.09 -0.04 1.79 1.64 1gerB1 LYS 401 HG2 -0.06 0.18 -0.09 -0.04 1.46 1.45 1gerB1 LYS 401 HG3 -0.04 0.10 -0.01 -0.04 1.46 1.47 1gerB1 LYS 401 HD2 -0.03 -0.07 -0.01 -0.04 1.69 1.54 1gerB1 LYS 401 HD3 -0.04 -0.06 -0.06 -0.04 1.68 1.48 1gerB1 LYS 401 HE2 -0.01 0.08 0.02 -0.04 2.99 3.04 1gerB1 LYS 401 HE3 0.00 -0.06 0.00 -0.04 2.99 2.89 1gerB1 ILE 402 H -0.12 0.63 0.32 -0.55 8.25 8.53 1gerB1 ILE 402 HA -0.13 0.14 0.75 -0.75 4.18 4.18 1gerB1 ILE 402 HB -0.22 0.12 0.06 -0.04 1.89 1.81 1gerB1 ILE 402 HG12 -0.27 -0.00 -0.13 -0.04 1.49 1.05 1gerB1 ILE 402 HG13 -0.29 -0.02 -0.19 -0.04 1.21 0.67 1gerB1 ILE 402 HG23 -0.23 -0.02 -0.12 -0.04 0.93 0.52 1gerB1 ILE 402 HD13 -1.06 -0.02 -0.20 -0.04 0.88 -0.44 1gerB1 VAL 403 H -0.07 0.64 0.38 -0.55 8.24 8.63 1gerB1 VAL 403 HA -0.04 0.24 0.94 -0.75 4.13 4.52 1gerB1 VAL 403 HB 0.03 -0.12 0.11 -0.04 2.12 2.10 1gerB1 VAL 403 HG13 -0.14 0.04 -0.22 -0.04 0.97 0.60 1gerB1 VAL 403 HG23 -0.05 0.02 -0.20 -0.04 0.95 0.68 1gerB1 GLY 404 H -0.06 0.35 0.29 -0.55 8.43 8.47 1gerB1 GLY 404 HA2 -0.11 0.19 0.69 -0.51 4.01 4.27 1gerB1 GLY 404 HA3 0.08 0.26 0.38 -0.51 4.01 4.22 1gerB1 ILE 405 H -0.54 0.67 0.26 -0.55 8.25 8.09 1gerB1 ILE 405 HA -0.22 0.22 0.92 -0.75 4.18 4.35 1gerB1 ILE 405 HB -0.27 -0.06 0.06 -0.04 1.89 1.58 1gerB1 ILE 405 HG12 -0.27 0.06 -0.01 -0.04 1.49 1.22 1gerB1 ILE 405 HG13 -0.18 -0.08 -0.49 -0.04 1.21 0.42 1gerB1 ILE 405 HG23 -0.76 -0.00 -0.10 -0.04 0.93 0.02 1gerB1 ILE 405 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.67 1gerB1 HIS 406 H 0.11 0.64 0.39 -0.55 8.41 9.00 1gerB1 HIS 406 HA 0.06 0.23 1.16 -0.75 4.63 5.33 1gerB1 HIS 406 HB2 0.09 -0.04 0.06 -0.04 3.26 3.34 1gerB1 HIS 406 HB3 0.08 -0.05 0.09 -0.04 3.20 3.27 1gerB1 HIS 406 HD2 0.04 0.04 -0.25 -0.04 6.97 6.76 1gerB1 HIS 406 HE1 -0.04 0.12 -0.50 -0.04 7.75 7.29 1gerB1 GLY 407 H 0.17 0.57 0.43 -0.55 8.43 9.05 1gerB1 GLY 407 HA2 0.13 0.28 0.69 -0.51 4.01 4.60 1gerB1 GLY 407 HA3 0.19 -0.02 0.45 -0.51 4.01 4.12 1gerB1 ILE 408 H 0.02 0.64 0.35 -0.55 8.25 8.70 1gerB1 ILE 408 HA 0.01 0.26 0.82 -0.75 4.18 4.52 1gerB1 ILE 408 HB 0.03 -0.07 -0.00 -0.04 1.89 1.80 1gerB1 ILE 408 HG12 -0.02 0.01 -0.20 -0.04 1.49 1.24 1gerB1 ILE 408 HG13 -0.02 0.17 -0.14 -0.04 1.21 1.17 1gerB1 ILE 408 HG23 0.01 -0.01 0.03 -0.04 0.93 0.91 1gerB1 ILE 408 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 1gerB1 GLY 409 H -0.03 0.63 0.11 -0.55 8.43 8.58 1gerB1 GLY 409 HA2 -0.05 0.14 0.32 -0.51 4.01 3.91 1gerB1 GLY 409 HA3 -0.04 0.10 0.81 -0.51 4.01 4.37 1gerB1 PHE 410 H 0.15 0.21 0.14 -0.55 8.34 8.29 1gerB1 PHE 410 HA 0.08 0.02 0.58 -0.75 4.62 4.56 1gerB1 PHE 410 HB2 0.06 -0.04 0.18 -0.04 3.15 3.31 1gerB1 PHE 410 HB3 0.03 0.02 0.03 -0.04 3.06 3.10 1gerB1 PHE 410 HD2 0.04 -0.04 0.09 -0.04 7.28 7.33 1gerB1 PHE 410 HE2 0.03 0.08 0.02 -0.04 7.38 7.46 1gerB1 PHE 410 HZ 0.18 0.11 -0.01 -0.04 7.32 7.55 1gerB1 GLY 411 H 0.21 0.13 0.21 -0.55 8.43 8.43 1gerB1 GLY 411 HA2 0.15 0.01 0.34 -0.51 4.01 4.00 1gerB1 GLY 411 HA3 0.16 0.16 0.59 -0.51 4.01 4.41 1gerB1 MET 412 H 0.07 0.64 -0.19 -0.55 8.47 8.45 1gerB1 MET 412 HA 0.12 0.04 0.12 -0.75 4.52 4.04 1gerB1 MET 412 HB2 -0.02 0.05 -0.29 -0.04 2.15 1.85 1gerB1 MET 412 HB3 0.01 -0.04 -0.33 -0.04 2.03 1.63 1gerB1 MET 412 HG2 0.05 0.21 -0.23 -0.04 2.63 2.61 1gerB1 MET 412 HG3 0.04 0.05 -0.52 -0.04 2.56 2.10 1gerB1 MET 412 HE3 0.20 0.01 -0.08 -0.04 2.10 2.18 1gerB1 ASP 413 H -0.01 0.03 -0.31 -0.55 8.40 7.56 1gerB1 ASP 413 HA -0.22 0.10 0.29 -0.75 4.63 4.04 1gerB1 ASP 413 HB2 -0.13 0.05 -0.03 -0.04 2.71 2.56 1gerB1 ASP 413 HB3 -0.44 0.03 0.02 -0.04 2.70 2.26 1gerB1 GLU 414 H 0.07 0.10 -0.17 -0.55 8.60 8.06 1gerB1 GLU 414 HA 0.05 0.19 0.82 -0.75 4.29 4.60 1gerB1 GLU 414 HB2 0.08 0.00 0.06 -0.04 2.09 2.19 1gerB1 GLU 414 HB3 0.06 0.04 0.04 -0.04 1.99 2.08 1gerB1 GLU 414 HG2 0.12 -0.12 -0.12 -0.04 2.34 2.17 1gerB1 GLU 414 HG3 0.10 0.04 -0.02 -0.04 2.34 2.43 1gerB1 MET 415 H 0.10 0.44 -0.09 -0.55 8.47 8.37 1gerB1 MET 415 HA 0.08 0.13 0.38 -0.75 4.52 4.35 1gerB1 MET 415 HB2 0.33 -0.03 0.03 -0.04 2.15 2.44 1gerB1 MET 415 HB3 0.19 -0.01 0.02 -0.04 2.03 2.19 1gerB1 MET 415 HG2 0.20 0.05 -0.09 -0.04 2.63 2.75 1gerB1 MET 415 HG3 0.33 0.02 -0.46 -0.04 2.56 2.41 1gerB1 MET 415 HE3 0.19 -0.01 -0.37 -0.04 2.10 1.87 1gerB1 LEU 416 H 0.08 0.30 -0.37 -0.55 8.37 7.82 1gerB1 LEU 416 HA 0.19 0.06 0.13 -0.75 4.35 3.98 1gerB1 LEU 416 HB2 0.04 0.14 0.02 -0.04 1.64 1.80 1gerB1 LEU 416 HB3 0.01 0.03 -0.05 -0.04 1.64 1.59 1gerB1 LEU 416 HG 0.01 -0.05 -0.16 -0.04 1.64 1.40 1gerB1 LEU 416 HD13 -0.03 0.01 -0.23 -0.04 0.93 0.64 1gerB1 LEU 416 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1gerB1 GLN 417 H 0.02 0.24 -0.25 -0.55 8.47 7.93 1gerB1 GLN 417 HA -0.01 0.04 0.20 -0.75 4.36 3.83 1gerB1 GLN 417 HB2 -0.00 0.02 0.07 -0.04 2.15 2.20 1gerB1 GLN 417 HB3 -0.02 0.03 0.05 -0.04 2.02 2.05 1gerB1 GLN 417 HG2 -0.01 0.03 -0.05 -0.04 2.40 2.32 1gerB1 GLN 417 HG3 -0.03 0.01 -0.21 -0.04 2.39 2.12 1gerB1 GLN 417 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.93 1gerB1 GLN 417 HE22 -0.02 -0.03 0.04 -0.04 7.69 7.64 1gerB1 GLY 418 H -0.08 0.20 -0.17 -0.55 8.43 7.83 1gerB1 GLY 418 HA2 -0.11 0.07 0.45 -0.51 4.01 3.91 1gerB1 GLY 418 HA3 -0.23 0.09 0.25 -0.51 4.01 3.61 1gerB1 PHE 419 H -0.17 0.27 -0.13 -0.55 8.34 7.76 1gerB1 PHE 419 HA -0.13 0.08 0.51 -0.75 4.62 4.32 1gerB1 PHE 419 HB2 -0.15 0.08 0.04 -0.04 3.15 3.08 1gerB1 PHE 419 HB3 -0.11 -0.02 -0.02 -0.04 3.06 2.87 1gerB1 PHE 419 HD2 -0.41 0.05 -0.07 -0.04 7.28 6.81 1gerB1 PHE 419 HE2 -0.26 -0.01 -0.10 -0.04 7.38 6.97 1gerB1 PHE 419 HZ 0.03 0.07 -0.10 -0.04 7.32 7.28 1gerB1 ALA 420 H 0.04 0.48 -0.29 -0.55 8.40 8.08 1gerB1 ALA 420 HA 0.02 -0.01 0.31 -0.75 4.34 3.91 1gerB1 ALA 420 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 1gerB1 VAL 421 H -0.02 0.36 -0.17 -0.55 8.24 7.86 1gerB1 VAL 421 HA -0.01 0.03 0.36 -0.75 4.13 3.75 1gerB1 VAL 421 HB -0.05 0.15 0.15 -0.04 2.12 2.33 1gerB1 VAL 421 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 1gerB1 VAL 421 HG23 -0.04 0.04 0.06 -0.04 0.95 0.97 1gerB1 ALA 422 H 0.01 0.43 -0.23 -0.55 8.40 8.06 1gerB1 ALA 422 HA 0.03 0.03 0.29 -0.75 4.34 3.94 1gerB1 ALA 422 HB3 0.13 0.02 0.07 -0.04 1.41 1.59 1gerB1 LEU 423 H 0.08 0.48 -0.25 -0.55 8.37 8.13 1gerB1 LEU 423 HA 0.04 0.02 0.35 -0.75 4.35 4.01 1gerB1 LEU 423 HB2 0.04 -0.03 -0.01 -0.04 1.64 1.60 1gerB1 LEU 423 HB3 0.02 0.11 0.13 -0.04 1.64 1.86 1gerB1 LEU 423 HG -0.01 0.03 -0.21 -0.04 1.64 1.41 1gerB1 LEU 423 HD13 -0.04 -0.03 -0.16 -0.04 0.93 0.67 1gerB1 LEU 423 HD23 -0.05 -0.03 -0.26 -0.04 0.89 0.52 1gerB1 LYS 424 H 0.01 0.51 -0.16 -0.55 8.42 8.23 1gerB1 LYS 424 HA -0.00 -0.01 0.39 -0.75 4.32 3.94 1gerB1 LYS 424 HB2 -0.01 0.12 0.19 -0.04 1.87 2.13 1gerB1 LYS 424 HB3 -0.01 0.11 0.12 -0.04 1.79 1.98 1gerB1 LYS 424 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 1gerB1 LYS 424 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 1gerB1 LYS 424 HD2 -0.02 -0.02 0.05 -0.04 1.69 1.66 1gerB1 LYS 424 HD3 -0.03 0.03 0.04 -0.04 1.68 1.68 1gerB1 LYS 424 HE2 -0.04 -0.05 0.03 -0.04 2.99 2.89 1gerB1 LYS 424 HE3 -0.03 -0.03 0.03 -0.04 2.99 2.92 1gerB1 MET 425 H 0.01 0.45 -0.21 -0.55 8.47 8.18 1gerB1 MET 425 HA 0.00 0.01 0.50 -0.75 4.52 4.28 1gerB1 MET 425 HB2 0.02 0.08 0.14 -0.04 2.15 2.35 1gerB1 MET 425 HB3 0.01 -0.07 0.07 -0.04 2.03 2.00 1gerB1 MET 425 HG2 -0.00 -0.04 0.03 -0.04 2.63 2.58 1gerB1 MET 425 HG3 -0.00 0.10 0.02 -0.04 2.56 2.63 1gerB1 MET 425 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.05 1gerB1 GLY 426 H 0.01 0.42 -0.64 -0.55 8.43 7.68 1gerB1 GLY 426 HA2 -0.00 0.05 0.32 -0.51 4.01 3.87 1gerB1 GLY 426 HA3 0.00 0.01 0.55 -0.51 4.01 4.07 1gerB1 ALA 427 H 0.04 0.44 0.03 -0.55 8.40 8.37 1gerB1 ALA 427 HA 0.05 -0.02 0.43 -0.75 4.34 4.05 1gerB1 ALA 427 HB3 0.18 -0.01 -0.06 -0.04 1.41 1.48 1gerB1 THR 428 H 0.01 0.04 0.23 -0.55 8.28 8.01 1gerB1 THR 428 HA -0.09 0.20 1.00 -0.75 4.39 4.74 1gerB1 THR 428 HB -0.04 0.30 0.15 -0.04 4.32 4.69 1gerB1 THR 428 HG23 -0.02 0.00 -0.06 -0.04 1.22 1.10 1gerB1 LYS 429 H -0.10 0.64 0.28 -0.55 8.42 8.68 1gerB1 LYS 429 HA -0.26 0.04 0.42 -0.75 4.32 3.77 1gerB1 LYS 429 HB2 -0.14 0.04 0.11 -0.04 1.87 1.85 1gerB1 LYS 429 HB3 -0.07 0.04 0.17 -0.04 1.79 1.89 1gerB1 LYS 429 HG2 -0.30 0.01 -0.04 -0.04 1.46 1.09 1gerB1 LYS 429 HG3 -0.17 0.01 -0.12 -0.04 1.46 1.13 1gerB1 LYS 429 HD2 -0.22 -0.03 0.06 -0.04 1.69 1.46 1gerB1 LYS 429 HD3 -0.40 -0.03 -0.01 -0.04 1.68 1.19 1gerB1 LYS 429 HE2 -0.57 -0.04 -0.08 -0.04 2.99 2.26 1gerB1 LYS 429 HE3 -1.98 -0.05 -0.10 -0.04 2.99 0.81 1gerB1 LYS 430 H -0.03 0.18 -0.13 -0.55 8.42 7.89 1gerB1 LYS 430 HA 0.01 0.08 0.38 -0.75 4.32 4.04 1gerB1 LYS 430 HB2 0.00 0.04 0.08 -0.04 1.87 1.95 1gerB1 LYS 430 HB3 0.00 -0.03 0.07 -0.04 1.79 1.80 1gerB1 LYS 430 HG2 0.02 0.02 -0.25 -0.04 1.46 1.21 1gerB1 LYS 430 HG3 0.01 0.01 -0.02 -0.04 1.46 1.43 1gerB1 LYS 430 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 1gerB1 LYS 430 HD3 0.01 0.00 -0.01 -0.04 1.68 1.63 1gerB1 LYS 430 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1gerB1 LYS 430 HE3 0.01 0.00 -0.06 -0.04 2.99 2.91 1gerB1 ASP 431 H 0.04 0.13 -0.25 -0.55 8.40 7.77 1gerB1 ASP 431 HA 0.07 0.04 0.32 -0.75 4.63 4.31 1gerB1 ASP 431 HB2 0.17 0.15 0.18 -0.04 2.71 3.17 1gerB1 ASP 431 HB3 0.14 0.02 0.02 -0.04 2.70 2.84 1gerB1 PHE 432 H 0.29 0.28 -0.19 -0.55 8.34 8.17 1gerB1 PHE 432 HA 0.06 -0.00 0.40 -0.75 4.62 4.33 1gerB1 PHE 432 HB2 -0.01 0.07 0.21 -0.04 3.15 3.38 1gerB1 PHE 432 HB3 0.05 0.10 0.09 -0.04 3.06 3.26 1gerB1 PHE 432 HD2 0.02 0.12 -0.07 -0.04 7.28 7.31 1gerB1 PHE 432 HE2 -0.21 -0.06 -0.09 -0.04 7.38 6.98 1gerB1 PHE 432 HZ 0.02 -0.03 -0.07 -0.04 7.32 7.20 1gerB1 ASP 433 H 0.12 0.48 -0.04 -0.55 8.40 8.41 1gerB1 ASP 433 HA 0.06 0.23 0.35 -0.75 4.63 4.51 1gerB1 ASP 433 HB2 0.02 0.02 0.18 -0.04 2.71 2.88 1gerB1 ASP 433 HB3 0.01 -0.07 0.03 -0.04 2.70 2.63 1gerB1 ASN 434 H 0.06 0.44 -0.23 -0.55 8.53 8.25 1gerB1 ASN 434 HA 0.02 0.07 0.61 -0.75 4.76 4.71 1gerB1 ASN 434 HB2 0.03 0.05 0.05 -0.04 2.88 2.97 1gerB1 ASN 434 HB3 0.02 -0.09 0.12 -0.04 2.79 2.80 1gerB1 ASN 434 HD21 0.01 -0.08 -0.05 -0.04 7.03 6.87 1gerB1 ASN 434 HD22 0.02 -0.03 -0.08 -0.04 7.74 7.60 1gerB1 THR 435 H 0.04 0.51 -0.38 -0.55 8.28 7.90 1gerB1 THR 435 HA -0.00 -0.01 0.81 -0.75 4.39 4.43 1gerB1 THR 435 HB -0.01 0.11 0.11 -0.04 4.32 4.49 1gerB1 THR 435 HG23 -0.06 -0.00 -0.08 -0.04 1.22 1.04 1gerB1 VAL 436 H -0.00 0.05 0.12 -0.55 8.24 7.86 1gerB1 VAL 436 HA 0.00 0.05 0.40 -0.75 4.13 3.83 1gerB1 VAL 436 HB -0.00 -0.05 0.12 -0.04 2.12 2.14 1gerB1 VAL 436 HG13 0.00 0.04 -0.03 -0.04 0.97 0.94 1gerB1 VAL 436 HG23 -0.00 0.01 0.03 -0.04 0.95 0.95 1gerB1 ALA 437 H 0.01 0.07 0.14 -0.55 8.40 8.08 1gerB1 ALA 437 HA 0.03 0.08 0.38 -0.75 4.34 4.08 1gerB1 ALA 437 HB3 0.03 0.01 0.01 -0.04 1.41 1.41 1gerB1 ILE 438 H 0.04 0.11 0.11 -0.55 8.25 7.96 1gerB1 ILE 438 HA 0.04 0.21 0.76 -0.75 4.18 4.43 1gerB1 ILE 438 HB 0.03 -0.14 0.05 -0.04 1.89 1.78 1gerB1 ILE 438 HG12 0.00 0.07 -0.07 -0.04 1.49 1.45 1gerB1 ILE 438 HG13 0.00 0.07 -0.31 -0.04 1.21 0.93 1gerB1 ILE 438 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 1gerB1 ILE 438 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.73 1gerB1 HIS 439 H 0.09 0.30 0.05 -0.55 8.41 8.31 1gerB1 HIS 439 HA -0.01 -0.01 0.91 -0.75 4.63 4.78 1gerB1 HIS 439 HB2 -0.01 -0.00 -0.20 -0.04 3.26 3.01 1gerB1 HIS 439 HB3 -0.01 0.05 -0.00 -0.04 3.20 3.20 1gerB1 HIS 439 HD2 -0.01 0.01 -0.13 -0.04 6.97 6.80 1gerB1 HIS 439 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.68 1gerB1 PRO 440 HA -0.47 0.04 0.45 -0.51 4.44 3.95 1gerB1 PRO 440 HB2 -0.20 -0.01 0.04 -0.04 2.28 2.08 1gerB1 PRO 440 HB3 -0.60 0.05 0.07 -0.04 2.02 1.50 1gerB1 PRO 440 HG2 -0.15 0.03 0.09 -0.04 2.03 1.96 1gerB1 PRO 440 HG3 -0.37 0.06 0.00 -0.04 2.03 1.68 1gerB1 PRO 440 HD2 -0.12 0.03 0.26 -0.04 3.68 3.81 1gerB1 PRO 440 HD3 -0.13 0.20 0.43 -0.04 3.65 4.11 1gerB1 THR 441 H -0.02 0.27 0.25 -0.55 8.28 8.23 1gerB1 THR 441 HA 0.01 0.21 0.77 -0.75 4.39 4.64 1gerB1 THR 441 HB 0.06 -0.17 0.12 -0.04 4.32 4.29 1gerB1 THR 441 HG23 0.01 0.03 -0.29 -0.04 1.22 0.92 1gerB1 ALA 442 H 0.10 0.16 0.13 -0.55 8.40 8.24 1gerB1 ALA 442 HA 0.15 0.19 0.74 -0.75 4.34 4.66 1gerB1 ALA 442 HB3 0.24 0.00 0.06 -0.04 1.41 1.67 1gerB1 ALA 443 H 0.13 0.06 -0.02 -0.55 8.40 8.03 1gerB1 ALA 443 HA 0.27 0.08 0.07 -0.75 4.34 4.00 1gerB1 ALA 443 HB3 0.24 0.03 0.02 -0.04 1.41 1.66 1gerB1 GLU 444 H 0.08 0.08 -0.39 -0.55 8.60 7.82 1gerB1 GLU 444 HA 0.11 0.07 0.28 -0.75 4.29 3.99 1gerB1 GLU 444 HB2 0.04 0.02 0.03 -0.04 2.09 2.14 1gerB1 GLU 444 HB3 0.06 0.13 0.15 -0.04 1.99 2.29 1gerB1 GLU 444 HG2 0.01 0.09 -0.04 -0.04 2.34 2.36 1gerB1 GLU 444 HG3 -0.03 0.05 -0.22 -0.04 2.34 2.10 1gerB1 GLU 445 H -0.04 0.45 -0.45 -0.55 8.60 8.00 1gerB1 GLU 445 HA -0.10 0.07 0.20 -0.75 4.29 3.71 1gerB1 GLU 445 HB2 -0.19 0.05 -0.05 -0.04 2.09 1.86 1gerB1 GLU 445 HB3 -0.15 -0.04 -0.10 -0.04 1.99 1.65 1gerB1 GLU 445 HG2 -0.32 0.04 0.03 -0.04 2.34 2.04 1gerB1 GLU 445 HG3 -0.79 -0.05 -0.04 -0.04 2.34 1.42 1gerB1 PHE 446 H 0.07 0.41 -0.29 -0.55 8.34 7.98 1gerB1 PHE 446 HA 0.01 0.05 0.39 -0.75 4.62 4.31 1gerB1 PHE 446 HB2 -0.29 0.12 -0.00 -0.04 3.15 2.93 1gerB1 PHE 446 HB3 -0.16 -0.00 -0.03 -0.04 3.06 2.83 1gerB1 PHE 446 HD2 -0.21 0.03 -0.09 -0.04 7.28 6.97 1gerB1 PHE 446 HE2 -0.06 -0.02 -0.16 -0.04 7.38 7.10 1gerB1 PHE 446 HZ -0.05 0.08 -0.20 -0.04 7.32 7.11 1gerB1 VAL 447 H 0.14 0.44 -0.33 -0.55 8.24 7.94 1gerB1 VAL 447 HA 0.21 0.15 0.87 -0.75 4.13 4.61 1gerB1 VAL 447 HB 0.07 0.31 0.12 -0.04 2.12 2.58 1gerB1 VAL 447 HG13 0.07 -0.06 -0.10 -0.04 0.97 0.84 1gerB1 VAL 447 HG23 0.07 -0.03 -0.11 -0.04 0.95 0.83 1gerB1 THR 448 H 0.04 0.22 -0.35 -0.55 8.28 7.64 1gerB1 THR 448 HA 0.01 0.21 0.75 -0.75 4.39 4.60 1gerB1 THR 448 HB -0.02 -0.05 0.11 -0.04 4.32 4.33 1gerB1 THR 448 HG23 0.00 0.01 -0.17 -0.04 1.22 1.02 1gerB1 MET 449 H -0.00 0.15 -0.23 -0.55 8.47 7.83 1gerB1 MET 449 HA 0.01 0.10 0.65 -0.75 4.52 4.52 1gerB1 MET 449 HB2 -0.03 0.03 0.02 -0.04 2.15 2.12 1gerB1 MET 449 HB3 -0.06 -0.05 -0.16 -0.04 2.03 1.72 1gerB1 MET 449 HG2 0.06 0.05 -0.13 -0.04 2.63 2.58 1gerB1 MET 449 HG3 0.00 0.21 -0.10 -0.04 2.56 2.64 1gerB1 MET 449 HE3 -0.04 -0.02 -0.40 -0.04 2.10 1.60 1gerB1 ARG 450 H 0.07 0.26 0.08 -0.55 8.46 8.32 1gerB1 ARG 450 HA 0.05 0.21 0.50 -0.75 4.34 4.35 1gerB1 ARG 450 HB2 0.02 0.10 -0.21 -0.04 1.90 1.77 1gerB1 ARG 450 HB3 0.05 0.00 0.07 -0.04 1.80 1.88 1gerB1 ARG 450 HG2 0.06 -0.02 0.04 -0.04 1.67 1.71 1gerB1 ARG 450 HG3 0.04 0.02 -0.02 -0.04 1.67 1.67 1gerB1 ARG 450 HD2 0.02 0.03 -0.00 -0.04 3.22 3.22 1gerB1 ARG 450 HD3 0.04 -0.02 0.03 -0.04 3.22 3.23