============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TRP 10 1.040 59.970 15.460 48.680 -99.200 -91.000 TRP6 10 1.020 62.170 16.158 48.166 -99.200 -91.000 PHE 11 1.000 60.178 7.388 50.393 -99.200 -91.000 TYR 28 0.840 47.675 21.968 46.232 -99.200 -91.000 TRP 58 1.040 49.122 26.923 59.381 -99.200 -91.000 TRP6 58 1.020 48.353 26.661 61.603 -99.200 -91.000 TYR 61 0.840 38.274 17.303 62.695 -99.200 -91.000 PHE 80 1.000 38.325 20.358 52.541 -99.200 -91.000 TYR 87 0.840 47.390 22.416 50.861 -99.200 -91.000 PHE 112 1.000 29.978 7.074 47.018 -99.200 -91.000 TYR 148 0.840 38.559 5.858 52.829 -99.200 -91.000 PHE 159 1.000 32.681 2.168 57.032 -99.200 -91.000 HIS 165 0.900 38.494 8.408 41.584 -99.200 -91.000 PHE 172 1.000 55.638 16.220 51.989 -99.200 -91.000 HIS 193 0.900 49.599 -3.070 57.302 -99.200 -91.000 TYR 198 0.840 57.036 -13.216 50.352 -99.200 -91.000 TRP 204 1.040 51.691 -8.230 40.967 -99.200 -91.000 TRP6 204 1.020 53.042 -7.119 39.375 -99.200 -91.000 HIS 211 0.900 53.680 -7.287 50.018 -99.200 -91.000 TYR 240 0.840 56.069 4.986 50.892 -99.200 -91.000 PHE 245 1.000 49.040 -2.706 53.198 -99.200 -91.000 HIS 254 0.900 45.992 -6.020 58.588 -99.200 -91.000 HIS 257 0.900 40.311 -4.316 59.393 -99.200 -91.000 PHE 262 1.000 31.798 -7.035 68.327 -99.200 -91.000 TYR 263 0.840 36.093 -6.753 72.569 -99.200 -91.000 HIS 267 0.900 44.996 -2.547 62.162 -99.200 -91.000 HIS 277 0.900 47.981 -18.004 68.270 -99.200 -91.000 TYR 280 0.840 43.075 -21.100 58.854 -99.200 -91.000 PHE 284 1.000 45.473 -24.169 52.058 -99.200 -91.000 TYR 289 0.840 54.190 -19.220 56.555 -99.200 -91.000 PHE 315 1.000 53.347 -17.803 68.680 -99.200 -91.000 HIS 326 0.900 48.250 -15.921 76.153 -99.200 -91.000 TYR 366 0.840 38.251 -13.542 66.409 -99.200 -91.000 HIS 367 0.900 36.474 -19.862 71.373 -99.200 -91.000 TRP 370 1.040 40.370 -16.807 76.297 -99.200 -91.000 TRP6 370 1.020 39.188 -14.783 76.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rrmB1 ALA 3 HA -0.20 -0.10 0.20 -0.75 4.34 3.48 1rrmB1 ALA 3 HB3 -0.11 -0.01 -0.01 -0.04 1.41 1.24 1rrmB1 ASN 4 H -0.44 0.07 0.12 -0.55 8.53 7.74 1rrmB1 ASN 4 HA -0.32 0.23 0.94 -0.75 4.76 4.86 1rrmB1 ASN 4 HB2 -1.69 -0.12 0.13 -0.04 2.88 1.15 1rrmB1 ASN 4 HB3 -1.02 0.13 0.02 -0.04 2.79 1.88 1rrmB1 ASN 4 HD21 -0.32 0.02 -0.04 -0.04 7.03 6.65 1rrmB1 ASN 4 HD22 -0.35 0.09 0.06 -0.04 7.74 7.50 1rrmB1 ARG 5 H -0.10 0.24 0.10 -0.55 8.46 8.15 1rrmB1 ARG 5 HA -0.03 0.17 0.66 -0.75 4.34 4.38 1rrmB1 ARG 5 HB2 -0.05 -0.02 -0.03 -0.04 1.90 1.76 1rrmB1 ARG 5 HB3 -0.02 0.06 0.09 -0.04 1.80 1.88 1rrmB1 ARG 5 HG2 -0.00 0.13 0.03 -0.04 1.67 1.78 1rrmB1 ARG 5 HG3 -0.02 -0.05 0.04 -0.04 1.67 1.60 1rrmB1 ARG 5 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1rrmB1 ARG 5 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1rrmB1 ILE 7 HA -0.01 -0.10 0.25 -0.75 4.18 3.57 1rrmB1 ILE 7 HB -0.04 -0.01 0.01 -0.04 1.89 1.81 1rrmB1 ILE 7 HG12 -0.02 -0.02 -0.17 -0.04 1.49 1.25 1rrmB1 ILE 7 HG13 -0.03 -0.04 -0.03 -0.04 1.21 1.07 1rrmB1 ILE 7 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 1rrmB1 ILE 7 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.84 1rrmB1 LEU 8 H -0.00 0.13 0.11 -0.55 8.37 8.05 1rrmB1 LEU 8 HA -0.04 0.24 0.69 -0.75 4.35 4.49 1rrmB1 LEU 8 HB2 0.01 -0.04 -0.09 -0.04 1.64 1.48 1rrmB1 LEU 8 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 1rrmB1 LEU 8 HG -0.01 0.04 -0.54 -0.04 1.64 1.09 1rrmB1 LEU 8 HD13 0.00 -0.04 -0.10 -0.04 0.93 0.75 1rrmB1 LEU 8 HD23 -0.06 0.04 -0.05 -0.04 0.89 0.78 1rrmB1 ASN 9 H 0.05 0.07 0.08 -0.55 8.53 8.18 1rrmB1 ASN 9 HA 0.02 0.25 0.54 -0.75 4.76 4.80 1rrmB1 ASN 9 HB2 0.10 -0.12 -0.05 -0.04 2.88 2.77 1rrmB1 ASN 9 HB3 0.01 0.12 -0.10 -0.04 2.79 2.78 1rrmB1 ASN 9 HD21 0.03 0.46 0.20 -0.04 7.03 7.68 1rrmB1 ASN 9 HD22 0.02 0.34 0.01 -0.04 7.74 8.06 1rrmB1 GLU 10 H 0.01 0.26 0.21 -0.55 8.60 8.54 1rrmB1 GLU 10 HA 0.00 0.04 0.45 -0.75 4.29 4.02 1rrmB1 GLU 10 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 1rrmB1 GLU 10 HB3 0.01 0.09 0.17 -0.04 1.99 2.22 1rrmB1 GLU 10 HG2 -0.01 -0.02 -0.09 -0.04 2.34 2.18 1rrmB1 GLU 10 HG3 0.00 -0.04 0.09 -0.04 2.34 2.36 1rrmB1 THR 11 H -0.02 0.30 -0.04 -0.55 8.28 7.97 1rrmB1 THR 11 HA -0.09 0.16 0.88 -0.75 4.39 4.58 1rrmB1 THR 11 HB -0.03 0.06 0.14 -0.04 4.32 4.45 1rrmB1 THR 11 HG23 -0.07 -0.02 -0.09 -0.04 1.22 0.99 1rrmB1 ALA 12 H -0.23 0.29 0.15 -0.55 8.40 8.06 1rrmB1 ALA 12 HA -0.32 0.17 0.80 -0.75 4.34 4.24 1rrmB1 ALA 12 HB3 -0.28 0.01 -0.08 -0.04 1.41 1.03 1rrmB1 TRP 13 H -0.30 0.68 0.39 -0.55 7.97 8.19 1rrmB1 TRP 13 HA -0.08 0.17 0.98 -0.75 4.62 4.94 1rrmB1 TRP 13 HB2 -0.08 -0.02 0.14 -0.04 3.23 3.22 1rrmB1 TRP 13 HB3 0.02 -0.02 -0.01 -0.04 3.23 3.19 1rrmB1 TRP 13 HD1 -0.36 0.01 -0.20 -0.04 7.22 6.62 1rrmB1 TRP 13 HE1 0.01 0.03 -0.10 -0.04 10.20 10.09 1rrmB1 TRP 13 HE3 0.05 0.00 0.02 -0.04 7.59 7.62 1rrmB1 TRP 13 HZ2 0.03 0.01 -0.03 -0.04 7.44 7.41 1rrmB1 TRP 13 HZ3 0.03 -0.01 -0.01 -0.04 7.13 7.10 1rrmB1 TRP 13 HH2 0.03 -0.01 -0.02 -0.04 7.19 7.15 1rrmB1 PHE 14 H 0.30 0.23 0.17 -0.55 8.34 8.49 1rrmB1 PHE 14 HA 0.02 0.25 1.09 -0.75 4.62 5.22 1rrmB1 PHE 14 HB2 -0.05 -0.00 0.05 -0.04 3.15 3.11 1rrmB1 PHE 14 HB3 -0.05 0.00 -0.00 -0.04 3.06 2.97 1rrmB1 PHE 14 HD2 -0.19 0.01 -0.09 -0.04 7.28 6.98 1rrmB1 PHE 14 HE2 -0.70 0.04 -0.11 -0.04 7.38 6.57 1rrmB1 PHE 14 HZ -0.68 0.06 -0.12 -0.04 7.32 6.54 1rrmB1 GLY 15 H 0.16 0.42 0.26 -0.55 8.43 8.72 1rrmB1 GLY 15 HA2 0.10 -0.00 0.39 -0.51 4.01 3.99 1rrmB1 GLY 15 HA3 0.13 0.27 0.88 -0.51 4.01 4.77 1rrmB1 ARG 16 H 0.06 0.19 0.17 -0.55 8.46 8.32 1rrmB1 ARG 16 HA 0.04 -0.19 0.57 -0.75 4.34 4.00 1rrmB1 ARG 16 HB2 0.03 0.06 0.16 -0.04 1.90 2.11 1rrmB1 ARG 16 HB3 0.02 0.06 0.03 -0.04 1.80 1.87 1rrmB1 ARG 16 HG2 0.03 -0.08 0.00 -0.04 1.67 1.58 1rrmB1 ARG 16 HG3 0.04 -0.02 0.09 -0.04 1.67 1.74 1rrmB1 ARG 16 HD2 0.02 0.00 0.00 -0.04 3.22 3.21 1rrmB1 ARG 16 HD3 0.02 0.03 -0.03 -0.04 3.22 3.19 1rrmB1 GLY 17 H 0.01 0.03 0.22 -0.55 8.43 8.14 1rrmB1 GLY 17 HA2 -0.02 0.02 0.31 -0.51 4.01 3.81 1rrmB1 GLY 17 HA3 0.00 0.25 0.64 -0.51 4.01 4.40 1rrmB1 ALA 18 H 0.05 0.45 -0.14 -0.55 8.40 8.21 1rrmB1 ALA 18 HA 0.07 0.12 0.19 -0.75 4.34 3.97 1rrmB1 ALA 18 HB3 0.17 0.01 -0.35 -0.04 1.41 1.20 1rrmB1 VAL 19 H -0.03 0.04 -0.29 -0.55 8.24 7.41 1rrmB1 VAL 19 HA -0.30 0.11 0.34 -0.75 4.13 3.53 1rrmB1 VAL 19 HB -0.22 0.05 0.03 -0.04 2.12 1.94 1rrmB1 VAL 19 HG13 -0.07 0.01 -0.02 -0.04 0.97 0.85 1rrmB1 VAL 19 HG23 -0.09 -0.01 -0.14 -0.04 0.95 0.67 1rrmB1 GLY 20 H -0.13 0.43 -0.60 -0.55 8.43 7.58 1rrmB1 GLY 20 HA2 -0.16 0.06 0.39 -0.51 4.01 3.79 1rrmB1 GLY 20 HA3 -0.14 0.10 0.28 -0.51 4.01 3.73 1rrmB1 ALA 21 H -0.34 0.48 -0.51 -0.55 8.40 7.48 1rrmB1 ALA 21 HA -0.43 0.12 0.66 -0.75 4.34 3.94 1rrmB1 ALA 21 HB3 -1.30 0.03 0.03 -0.04 1.41 0.12 1rrmB1 LEU 22 H -0.44 0.48 -0.27 -0.55 8.37 7.60 1rrmB1 LEU 22 HA -0.24 0.05 0.29 -0.75 4.35 3.70 1rrmB1 LEU 22 HB2 -1.09 -0.01 0.09 -0.04 1.64 0.59 1rrmB1 LEU 22 HB3 -0.38 0.07 0.10 -0.04 1.64 1.39 1rrmB1 LEU 22 HG -0.17 -0.04 -0.08 -0.04 1.64 1.31 1rrmB1 LEU 22 HD13 -0.40 -0.00 -0.10 -0.04 0.93 0.38 1rrmB1 LEU 22 HD23 -0.07 0.01 -0.34 -0.04 0.89 0.46 1rrmB1 THR 23 H -0.15 0.21 -0.16 -0.55 8.28 7.63 1rrmB1 THR 23 HA -0.02 0.08 0.28 -0.75 4.39 3.97 1rrmB1 THR 23 HB -0.02 0.05 -0.02 -0.04 4.32 4.29 1rrmB1 THR 23 HG23 -0.05 0.05 -0.00 -0.04 1.22 1.18 1rrmB1 ASP 24 H -0.09 0.16 -0.36 -0.55 8.40 7.57 1rrmB1 ASP 24 HA -0.02 0.08 0.46 -0.75 4.63 4.39 1rrmB1 ASP 24 HB2 -0.08 0.10 0.07 -0.04 2.71 2.75 1rrmB1 ASP 24 HB3 -0.00 -0.00 -0.02 -0.04 2.70 2.64 1rrmB1 GLU 25 H 0.02 0.42 -0.20 -0.55 8.60 8.29 1rrmB1 GLU 25 HA 0.09 0.04 0.39 -0.75 4.29 4.05 1rrmB1 GLU 25 HB2 0.24 0.10 0.09 -0.04 2.09 2.48 1rrmB1 GLU 25 HB3 0.21 -0.02 -0.09 -0.04 1.99 2.05 1rrmB1 GLU 25 HG2 0.17 0.15 -0.02 -0.04 2.34 2.61 1rrmB1 GLU 25 HG3 0.43 -0.06 -0.14 -0.04 2.34 2.53 1rrmB1 VAL 26 H 0.03 0.53 -0.16 -0.55 8.24 8.10 1rrmB1 VAL 26 HA -0.06 0.02 0.33 -0.75 4.13 3.67 1rrmB1 VAL 26 HB 0.04 0.11 0.05 -0.04 2.12 2.27 1rrmB1 VAL 26 HG13 0.02 -0.00 -0.23 -0.04 0.97 0.71 1rrmB1 VAL 26 HG23 0.12 0.05 -0.10 -0.04 0.95 0.97 1rrmB1 LYS 27 H -0.01 0.47 -0.18 -0.55 8.42 8.14 1rrmB1 LYS 27 HA -0.03 0.07 0.39 -0.75 4.32 4.00 1rrmB1 LYS 27 HB2 -0.01 0.05 0.15 -0.04 1.87 2.02 1rrmB1 LYS 27 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.69 1rrmB1 LYS 27 HG2 0.01 0.00 0.02 -0.04 1.46 1.44 1rrmB1 LYS 27 HG3 0.01 0.16 0.08 -0.04 1.46 1.66 1rrmB1 LYS 27 HD2 -0.01 -0.07 -0.07 -0.04 1.69 1.51 1rrmB1 LYS 27 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 1rrmB1 LYS 27 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 1rrmB1 LYS 27 HE3 0.00 -0.08 -0.01 -0.04 2.99 2.86 1rrmB1 ARG 28 H -0.03 0.50 -0.23 -0.55 8.46 8.14 1rrmB1 ARG 28 HA -0.04 0.02 0.44 -0.75 4.34 4.00 1rrmB1 ARG 28 HB2 -0.00 0.10 0.11 -0.04 1.90 2.07 1rrmB1 ARG 28 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.74 1rrmB1 ARG 28 HG2 0.00 -0.06 0.03 -0.04 1.67 1.60 1rrmB1 ARG 28 HG3 0.01 0.16 0.07 -0.04 1.67 1.87 1rrmB1 ARG 28 HD2 0.03 -0.02 0.00 -0.04 3.22 3.19 1rrmB1 ARG 28 HD3 0.04 -0.07 -0.01 -0.04 3.22 3.14 1rrmB1 ARG 29 H -0.20 0.30 -0.54 -0.55 8.46 7.46 1rrmB1 ARG 29 HA -0.25 0.11 0.76 -0.75 4.34 4.21 1rrmB1 ARG 29 HB2 -0.78 0.04 0.09 -0.04 1.90 1.22 1rrmB1 ARG 29 HB3 -1.16 -0.06 0.08 -0.04 1.80 0.61 1rrmB1 ARG 29 HG2 -0.16 -0.04 -0.02 -0.04 1.67 1.41 1rrmB1 ARG 29 HG3 -0.13 -0.01 -0.15 -0.04 1.67 1.33 1rrmB1 ARG 29 HD2 -0.02 0.03 -0.19 -0.04 3.22 2.99 1rrmB1 ARG 29 HD3 0.08 -0.06 -0.09 -0.04 3.22 3.12 1rrmB1 GLY 30 H -0.19 0.31 -0.26 -0.55 8.43 7.75 1rrmB1 GLY 30 HA2 -0.08 0.04 0.30 -0.51 4.01 3.77 1rrmB1 GLY 30 HA3 -0.10 -0.01 0.35 -0.51 4.01 3.74 1rrmB1 TYR 31 H -0.34 0.18 -0.23 -0.55 8.29 7.35 1rrmB1 TYR 31 HA -0.01 0.08 0.42 -0.75 4.56 4.29 1rrmB1 TYR 31 HB2 -0.49 -0.02 -0.10 -0.04 3.06 2.40 1rrmB1 TYR 31 HB3 -0.19 -0.12 -0.12 -0.04 2.98 2.52 1rrmB1 TYR 31 HD2 -0.46 -0.03 -0.10 -0.04 7.15 6.53 1rrmB1 TYR 31 HE2 -0.07 -0.01 -0.06 -0.04 6.85 6.67 1rrmB1 GLN 32 H 0.24 0.04 0.16 -0.55 8.47 8.37 1rrmB1 GLN 32 HA 0.13 0.26 0.92 -0.75 4.36 4.91 1rrmB1 GLN 32 HB2 0.10 -0.01 0.11 -0.04 2.15 2.32 1rrmB1 GLN 32 HB3 0.07 -0.02 0.04 -0.04 2.02 2.07 1rrmB1 GLN 32 HG2 0.09 0.08 -0.02 -0.04 2.40 2.51 1rrmB1 GLN 32 HG3 0.06 -0.03 0.02 -0.04 2.39 2.39 1rrmB1 GLN 32 HE21 0.04 -0.02 0.01 -0.04 6.97 6.96 1rrmB1 GLN 32 HE22 0.04 -0.04 0.04 -0.04 7.69 7.69 1rrmB1 LYS 33 H 0.28 0.03 0.11 -0.55 8.42 8.28 1rrmB1 LYS 33 HA 0.17 0.26 0.59 -0.75 4.32 4.57 1rrmB1 LYS 33 HB2 0.05 0.11 -0.25 -0.04 1.87 1.73 1rrmB1 LYS 33 HB3 0.05 -0.03 -0.07 -0.04 1.79 1.70 1rrmB1 LYS 33 HG2 0.01 -0.02 -0.46 -0.04 1.46 0.95 1rrmB1 LYS 33 HG3 0.01 -0.05 -0.25 -0.04 1.46 1.13 1rrmB1 LYS 33 HD2 -0.03 -0.02 -0.13 -0.04 1.69 1.47 1rrmB1 LYS 33 HD3 -0.04 0.10 -0.30 -0.04 1.68 1.40 1rrmB1 LYS 33 HE2 -0.04 -0.08 -0.17 -0.04 2.99 2.66 1rrmB1 LYS 33 HE3 -0.06 -0.06 -0.18 -0.04 2.99 2.64 1rrmB1 ALA 34 H 0.08 0.54 0.15 -0.55 8.40 8.63 1rrmB1 ALA 34 HA -0.61 0.31 0.94 -0.75 4.34 4.23 1rrmB1 ALA 34 HB3 -0.60 -0.00 -0.10 -0.04 1.41 0.67 1rrmB1 LEU 35 H -0.14 0.55 0.33 -0.55 8.37 8.57 1rrmB1 LEU 35 HA 0.09 0.15 0.91 -0.75 4.35 4.75 1rrmB1 LEU 35 HB2 0.19 0.03 -0.00 -0.04 1.64 1.82 1rrmB1 LEU 35 HB3 0.24 0.02 0.13 -0.04 1.64 1.98 1rrmB1 LEU 35 HG 0.13 0.03 -0.41 -0.04 1.64 1.35 1rrmB1 LEU 35 HD13 0.13 0.00 -0.24 -0.04 0.93 0.78 1rrmB1 LEU 35 HD23 0.20 -0.02 -0.13 -0.04 0.89 0.90 1rrmB1 ILE 36 H 0.11 0.79 0.34 -0.55 8.25 8.94 1rrmB1 ILE 36 HA -0.02 0.28 0.89 -0.75 4.18 4.57 1rrmB1 ILE 36 HB 0.03 -0.05 0.18 -0.04 1.89 2.02 1rrmB1 ILE 36 HG12 -0.10 0.04 -0.06 -0.04 1.49 1.33 1rrmB1 ILE 36 HG13 -0.00 0.01 -0.12 -0.04 1.21 1.05 1rrmB1 ILE 36 HG23 -0.07 -0.02 -0.20 -0.04 0.93 0.60 1rrmB1 ILE 36 HD13 -0.37 -0.01 -0.12 -0.04 0.88 0.34 1rrmB1 VAL 37 H 0.01 0.67 0.38 -0.55 8.24 8.75 1rrmB1 VAL 37 HA 0.15 0.20 1.01 -0.75 4.13 4.73 1rrmB1 VAL 37 HB 0.02 -0.03 0.15 -0.04 2.12 2.21 1rrmB1 VAL 37 HG13 0.13 -0.04 -0.08 -0.04 0.97 0.94 1rrmB1 VAL 37 HG23 0.03 0.03 -0.13 -0.04 0.95 0.84 1rrmB1 THR 38 H -0.01 0.64 0.39 -0.55 8.28 8.75 1rrmB1 THR 38 HA -0.02 0.17 0.74 -0.75 4.39 4.53 1rrmB1 THR 38 HB -0.04 0.06 -0.19 -0.04 4.32 4.11 1rrmB1 THR 38 HG23 -0.05 0.01 -0.18 -0.04 1.22 0.96 1rrmB1 ASP 39 H -0.04 0.14 0.26 -0.55 8.40 8.20 1rrmB1 ASP 39 HA -0.10 0.35 0.94 -0.75 4.63 5.07 1rrmB1 ASP 39 HB2 -0.04 0.07 0.23 -0.04 2.71 2.92 1rrmB1 ASP 39 HB3 -0.04 0.07 -0.07 -0.04 2.70 2.62 1rrmB1 LYS 40 H -0.06 0.36 0.26 -0.55 8.42 8.43 1rrmB1 LYS 40 HA -0.04 0.08 0.51 -0.75 4.32 4.12 1rrmB1 LYS 40 HB2 -0.03 0.02 0.16 -0.04 1.87 1.97 1rrmB1 LYS 40 HB3 -0.03 0.02 0.10 -0.04 1.79 1.84 1rrmB1 LYS 40 HG2 -0.05 -0.04 0.06 -0.04 1.46 1.39 1rrmB1 LYS 40 HG3 -0.07 0.23 0.18 -0.04 1.46 1.76 1rrmB1 LYS 40 HD2 -0.03 0.01 0.05 -0.04 1.69 1.68 1rrmB1 LYS 40 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1rrmB1 LYS 40 HE2 -0.05 0.04 0.00 -0.04 2.99 2.95 1rrmB1 LYS 40 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 1rrmB1 THR 41 H -0.02 0.12 -0.07 -0.55 8.28 7.76 1rrmB1 THR 41 HA -0.01 0.16 0.51 -0.75 4.39 4.30 1rrmB1 THR 41 HB -0.01 -0.06 0.08 -0.04 4.32 4.29 1rrmB1 THR 41 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.16 1rrmB1 LEU 42 H -0.03 0.10 -0.19 -0.55 8.37 7.71 1rrmB1 LEU 42 HA -0.02 0.13 0.46 -0.75 4.35 4.16 1rrmB1 LEU 42 HB2 -0.03 0.05 0.14 -0.04 1.64 1.75 1rrmB1 LEU 42 HB3 -0.04 0.01 0.00 -0.04 1.64 1.58 1rrmB1 LEU 42 HG -0.01 -0.08 0.03 -0.04 1.64 1.54 1rrmB1 LEU 42 HD13 -0.01 -0.04 0.05 -0.04 0.93 0.88 1rrmB1 LEU 42 HD23 -0.01 0.03 -0.02 -0.04 0.89 0.85 1rrmB1 VAL 43 H -0.03 0.27 -0.28 -0.55 8.24 7.65 1rrmB1 VAL 43 HA -0.04 -0.04 0.51 -0.75 4.13 3.80 1rrmB1 VAL 43 HB -0.03 0.11 0.16 -0.04 2.12 2.32 1rrmB1 VAL 43 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 1rrmB1 VAL 43 HG23 -0.04 0.05 -0.03 -0.04 0.95 0.89 1rrmB1 GLN 44 H -0.02 0.51 -0.04 -0.55 8.47 8.37 1rrmB1 GLN 44 HA -0.01 0.05 0.42 -0.75 4.36 4.07 1rrmB1 GLN 44 HB2 -0.01 0.00 0.17 -0.04 2.15 2.27 1rrmB1 GLN 44 HB3 -0.01 0.03 0.24 -0.04 2.02 2.24 1rrmB1 GLN 44 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.33 1rrmB1 GLN 44 HG3 -0.01 0.04 -0.19 -0.04 2.39 2.19 1rrmB1 GLN 44 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.94 1rrmB1 GLN 44 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 1rrmB1 CYS 45 H -0.02 0.41 -0.17 -0.55 8.50 8.18 1rrmB1 CYS 45 HA -0.01 0.14 0.56 -0.75 4.58 4.51 1rrmB1 CYS 45 HB2 -0.02 -0.08 0.14 -0.04 2.97 2.97 1rrmB1 CYS 45 HB3 -0.01 0.01 0.15 -0.04 2.97 3.08 1rrmB1 GLY 46 H -0.03 0.29 -0.61 -0.55 8.43 7.54 1rrmB1 GLY 46 HA2 -0.03 0.02 0.31 -0.51 4.01 3.80 1rrmB1 GLY 46 HA3 -0.03 0.18 0.55 -0.51 4.01 4.21 1rrmB1 VAL 47 H -0.03 0.21 -0.17 -0.55 8.24 7.70 1rrmB1 VAL 47 HA -0.04 0.14 0.41 -0.75 4.13 3.88 1rrmB1 VAL 47 HB -0.04 -0.04 0.14 -0.04 2.12 2.14 1rrmB1 VAL 47 HG13 -0.03 0.00 -0.12 -0.04 0.97 0.78 1rrmB1 VAL 47 HG23 -0.02 0.02 -0.00 -0.04 0.95 0.91 1rrmB1 VAL 48 H -0.07 0.35 -0.09 -0.55 8.24 7.88 1rrmB1 VAL 48 HA -0.12 0.10 0.36 -0.75 4.13 3.72 1rrmB1 VAL 48 HB -0.10 0.02 -0.01 -0.04 2.12 1.99 1rrmB1 VAL 48 HG13 -0.21 0.01 -0.14 -0.04 0.97 0.59 1rrmB1 VAL 48 HG23 -0.07 0.01 -0.18 -0.04 0.95 0.66 1rrmB1 ALA 49 H -0.09 0.14 -0.38 -0.55 8.40 7.52 1rrmB1 ALA 49 HA -0.16 0.01 0.36 -0.75 4.34 3.80 1rrmB1 ALA 49 HB3 -0.05 0.07 0.06 -0.04 1.41 1.45 1rrmB1 LYS 50 H -0.09 0.36 -0.40 -0.55 8.42 7.74 1rrmB1 LYS 50 HA -0.07 0.02 0.34 -0.75 4.32 3.85 1rrmB1 LYS 50 HB2 -0.08 0.21 0.11 -0.04 1.87 2.07 1rrmB1 LYS 50 HB3 -0.07 -0.09 0.03 -0.04 1.79 1.62 1rrmB1 LYS 50 HG2 -0.05 -0.05 0.05 -0.04 1.46 1.37 1rrmB1 LYS 50 HG3 -0.05 0.19 0.13 -0.04 1.46 1.69 1rrmB1 LYS 50 HD2 -0.04 0.00 0.07 -0.04 1.69 1.68 1rrmB1 LYS 50 HD3 -0.04 -0.09 0.03 -0.04 1.68 1.55 1rrmB1 LYS 50 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1rrmB1 LYS 50 HE3 -0.02 0.16 0.05 -0.04 2.99 3.13 1rrmB1 VAL 51 H -0.16 0.30 -0.47 -0.55 8.24 7.37 1rrmB1 VAL 51 HA -0.17 0.10 0.68 -0.75 4.13 3.99 1rrmB1 VAL 51 HB -0.23 0.10 0.12 -0.04 2.12 2.06 1rrmB1 VAL 51 HG13 -0.22 -0.00 -0.19 -0.04 0.97 0.51 1rrmB1 VAL 51 HG23 -0.15 -0.00 -0.06 -0.04 0.95 0.70 1rrmB1 THR 52 H -0.35 0.43 0.11 -0.55 8.28 7.92 1rrmB1 THR 52 HA -0.66 0.09 0.31 -0.75 4.39 3.37 1rrmB1 THR 52 HB -1.01 0.04 -0.01 -0.04 4.32 3.29 1rrmB1 THR 52 HG23 -1.30 0.01 -0.06 -0.04 1.22 -0.18 1rrmB1 ASP 53 H -0.14 0.59 -0.20 -0.55 8.40 8.10 1rrmB1 ASP 53 HA 0.01 0.00 0.39 -0.75 4.63 4.29 1rrmB1 ASP 53 HB2 -0.06 0.09 0.02 -0.04 2.71 2.73 1rrmB1 ASP 53 HB3 -0.02 -0.07 -0.06 -0.04 2.70 2.52 1rrmB1 LYS 54 H -0.09 0.23 -0.41 -0.55 8.42 7.59 1rrmB1 LYS 54 HA -0.04 -0.00 0.28 -0.75 4.32 3.80 1rrmB1 LYS 54 HB2 -0.11 0.21 0.15 -0.04 1.87 2.07 1rrmB1 LYS 54 HB3 -0.09 -0.10 0.11 -0.04 1.79 1.67 1rrmB1 LYS 54 HG2 -0.07 -0.08 0.01 -0.04 1.46 1.28 1rrmB1 LYS 54 HG3 -0.09 0.24 0.10 -0.04 1.46 1.67 1rrmB1 LYS 54 HD2 -0.14 0.03 -0.03 -0.04 1.69 1.51 1rrmB1 LYS 54 HD3 -0.12 -0.07 -0.01 -0.04 1.68 1.45 1rrmB1 LYS 54 HE2 -0.08 0.14 0.00 -0.04 2.99 3.01 1rrmB1 LYS 54 HE3 -0.10 -0.18 -0.14 -0.04 2.99 2.53 1rrmB1 ASP 56 HA 0.19 -0.06 0.33 -0.75 4.63 4.33 1rrmB1 ASP 56 HB2 0.11 0.10 0.11 -0.04 2.71 2.99 1rrmB1 ASP 56 HB3 0.11 -0.09 -0.03 -0.04 2.70 2.65 1rrmB1 ALA 57 H 0.04 0.59 -0.78 -0.55 8.40 7.70 1rrmB1 ALA 57 HA 0.03 -0.03 0.42 -0.75 4.34 4.00 1rrmB1 ALA 57 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1rrmB1 ALA 58 H 0.04 0.38 0.16 -0.55 8.40 8.43 1rrmB1 ALA 58 HA 0.01 0.12 0.71 -0.75 4.34 4.43 1rrmB1 ALA 58 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 1rrmB1 GLY 59 H 0.06 0.46 -0.46 -0.55 8.43 7.94 1rrmB1 GLY 59 HA2 0.05 0.05 0.26 -0.51 4.01 3.86 1rrmB1 GLY 59 HA3 0.03 0.01 0.36 -0.51 4.01 3.91 1rrmB1 LEU 60 H 0.12 0.09 -0.26 -0.55 8.37 7.77 1rrmB1 LEU 60 HA 0.11 0.17 0.76 -0.75 4.35 4.64 1rrmB1 LEU 60 HB2 0.17 -0.03 -0.11 -0.04 1.64 1.63 1rrmB1 LEU 60 HB3 0.20 0.03 -0.15 -0.04 1.64 1.68 1rrmB1 LEU 60 HG 0.07 -0.01 -0.38 -0.04 1.64 1.28 1rrmB1 LEU 60 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.85 1rrmB1 LEU 60 HD23 0.08 0.03 -0.16 -0.04 0.89 0.80 1rrmB1 ALA 61 H 0.11 0.24 0.14 -0.55 8.40 8.35 1rrmB1 ALA 61 HA -0.09 0.06 0.49 -0.75 4.34 4.05 1rrmB1 ALA 61 HB3 -0.01 0.06 0.15 -0.04 1.41 1.58 1rrmB1 TRP 62 H -0.46 0.26 0.25 -0.55 7.97 7.48 1rrmB1 TRP 62 HA -0.03 0.17 0.69 -0.75 4.62 4.70 1rrmB1 TRP 62 HB2 -0.03 -0.04 -0.01 -0.04 3.23 3.11 1rrmB1 TRP 62 HB3 -0.02 0.08 -0.18 -0.04 3.23 3.08 1rrmB1 TRP 62 HD1 0.01 0.33 -0.15 -0.04 7.22 7.37 1rrmB1 TRP 62 HE1 -0.00 0.15 0.05 -0.04 10.20 10.35 1rrmB1 TRP 62 HE3 -0.01 0.00 -0.58 -0.04 7.59 6.96 1rrmB1 TRP 62 HZ2 -0.01 0.03 -0.05 -0.04 7.44 7.37 1rrmB1 TRP 62 HZ3 -0.01 -0.09 -0.13 -0.04 7.13 6.86 1rrmB1 TRP 62 HH2 -0.01 -0.04 -0.06 -0.04 7.19 7.04 1rrmB1 ALA 63 H 0.25 0.60 0.40 -0.55 8.40 9.11 1rrmB1 ALA 63 HA 0.07 0.12 0.78 -0.75 4.34 4.55 1rrmB1 ALA 63 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1rrmB1 ILE 64 H 0.20 0.21 0.18 -0.55 8.25 8.28 1rrmB1 ILE 64 HA 0.17 0.26 1.22 -0.75 4.18 5.07 1rrmB1 ILE 64 HB 0.20 -0.01 0.03 -0.04 1.89 2.06 1rrmB1 ILE 64 HG12 0.05 0.05 -0.13 -0.04 1.49 1.42 1rrmB1 ILE 64 HG13 0.55 -0.02 -0.41 -0.04 1.21 1.29 1rrmB1 ILE 64 HG23 0.03 -0.03 -0.31 -0.04 0.93 0.58 1rrmB1 ILE 64 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.68 1rrmB1 TYR 65 H 0.16 0.86 0.31 -0.55 8.29 9.07 1rrmB1 TYR 65 HA 0.04 0.13 0.84 -0.75 4.56 4.82 1rrmB1 TYR 65 HB2 0.05 0.08 0.01 -0.04 3.06 3.17 1rrmB1 TYR 65 HB3 0.03 0.09 0.21 -0.04 2.98 3.27 1rrmB1 TYR 65 HD2 0.02 0.06 0.04 -0.04 7.15 7.23 1rrmB1 TYR 65 HE2 0.01 0.05 -0.09 -0.04 6.85 6.78 1rrmB1 ASP 66 H -0.26 0.22 0.01 -0.55 8.40 7.82 1rrmB1 ASP 66 HA -0.24 0.37 0.81 -0.75 4.63 4.81 1rrmB1 ASP 66 HB2 -0.11 -0.15 -0.28 -0.04 2.71 2.13 1rrmB1 ASP 66 HB3 -0.08 0.04 -0.26 -0.04 2.70 2.37 1rrmB1 GLY 67 H -1.65 0.13 -0.14 -0.55 8.43 6.23 1rrmB1 GLY 67 HA2 -0.22 0.12 0.50 -0.51 4.01 3.90 1rrmB1 GLY 67 HA3 -0.38 0.02 0.32 -0.51 4.01 3.46 1rrmB1 VAL 68 H -0.27 0.25 -0.29 -0.55 8.24 7.38 1rrmB1 VAL 68 HA 0.03 0.01 0.40 -0.75 4.13 3.82 1rrmB1 VAL 68 HB -0.04 0.01 -0.17 -0.04 2.12 1.89 1rrmB1 VAL 68 HG13 0.02 -0.03 -0.43 -0.04 0.97 0.48 1rrmB1 VAL 68 HG23 0.07 -0.00 -0.05 -0.04 0.95 0.93 1rrmB1 VAL 69 H 0.02 0.12 0.17 -0.55 8.24 8.00 1rrmB1 VAL 69 HA -0.00 0.16 0.89 -0.75 4.13 4.42 1rrmB1 VAL 69 HB 0.01 0.09 0.08 -0.04 2.12 2.26 1rrmB1 VAL 69 HG13 0.00 0.03 -0.09 -0.04 0.97 0.88 1rrmB1 VAL 69 HG23 0.02 0.02 -0.09 -0.04 0.95 0.86 1rrmB1 PRO 70 HA 0.02 -0.14 0.41 -0.51 4.44 4.22 1rrmB1 PRO 70 HB2 0.03 0.16 0.04 -0.04 2.28 2.46 1rrmB1 PRO 70 HB3 0.03 -0.03 0.08 -0.04 2.02 2.05 1rrmB1 PRO 70 HG2 0.02 0.10 0.09 -0.04 2.03 2.20 1rrmB1 PRO 70 HG3 0.01 -0.06 0.08 -0.04 2.03 2.02 1rrmB1 PRO 70 HD2 0.01 0.17 0.19 -0.04 3.68 4.01 1rrmB1 PRO 70 HD3 0.00 0.09 0.21 -0.04 3.65 3.92 1rrmB1 ASN 71 H 0.01 -0.06 0.16 -0.55 8.53 8.10 1rrmB1 ASN 71 HA -0.01 -0.01 0.31 -0.75 4.76 4.30 1rrmB1 ASN 71 HB2 0.02 0.26 0.06 -0.04 2.88 3.19 1rrmB1 ASN 71 HB3 0.01 -0.01 0.06 -0.04 2.79 2.81 1rrmB1 ASN 71 HD21 0.07 0.18 -0.31 -0.04 7.03 6.93 1rrmB1 ASN 71 HD22 0.05 0.10 -0.19 -0.04 7.74 7.66 1rrmB1 PRO 72 HA 0.01 -0.04 0.42 -0.51 4.44 4.33 1rrmB1 PRO 72 HB2 0.01 0.02 -0.00 -0.04 2.28 2.27 1rrmB1 PRO 72 HB3 0.02 -0.01 0.12 -0.04 2.02 2.10 1rrmB1 PRO 72 HG2 -0.04 0.15 0.17 -0.04 2.03 2.28 1rrmB1 PRO 72 HG3 -0.01 0.08 0.17 -0.04 2.03 2.23 1rrmB1 PRO 72 HD2 -0.03 0.05 0.21 -0.04 3.68 3.87 1rrmB1 PRO 72 HD3 -0.00 -0.05 0.22 -0.04 3.65 3.78 1rrmB1 THR 73 H 0.03 0.04 0.25 -0.55 8.28 8.04 1rrmB1 THR 73 HA 0.01 0.28 0.97 -0.75 4.39 4.90 1rrmB1 THR 73 HB 0.04 -0.11 0.29 -0.04 4.32 4.50 1rrmB1 THR 73 HG23 0.02 0.07 0.07 -0.04 1.22 1.34 1rrmB1 ILE 74 H 0.08 0.40 0.34 -0.55 8.25 8.53 1rrmB1 ILE 74 HA 0.12 0.13 0.41 -0.75 4.18 4.08 1rrmB1 ILE 74 HB 0.09 -0.10 0.23 -0.04 1.89 2.07 1rrmB1 ILE 74 HG12 0.31 0.05 -0.02 -0.04 1.49 1.79 1rrmB1 ILE 74 HG13 0.26 0.10 0.00 -0.04 1.21 1.53 1rrmB1 ILE 74 HG23 0.08 0.03 -0.07 -0.04 0.93 0.93 1rrmB1 ILE 74 HD13 0.13 0.02 0.11 -0.04 0.88 1.09 1rrmB1 THR 75 H 0.05 0.07 -0.09 -0.55 8.28 7.77 1rrmB1 THR 75 HA 0.04 0.13 0.38 -0.75 4.39 4.18 1rrmB1 THR 75 HB 0.04 -0.03 0.08 -0.04 4.32 4.37 1rrmB1 THR 75 HG23 0.04 0.03 -0.07 -0.04 1.22 1.18 1rrmB1 VAL 76 H 0.06 0.05 -0.25 -0.55 8.24 7.55 1rrmB1 VAL 76 HA 0.12 0.08 0.42 -0.75 4.13 4.00 1rrmB1 VAL 76 HB 0.06 0.09 0.17 -0.04 2.12 2.39 1rrmB1 VAL 76 HG13 0.15 -0.01 -0.16 -0.04 0.97 0.91 1rrmB1 VAL 76 HG23 0.06 0.01 0.10 -0.04 0.95 1.08 1rrmB1 VAL 77 H 0.05 0.45 -0.18 -0.55 8.24 8.01 1rrmB1 VAL 77 HA -0.00 0.03 0.36 -0.75 4.13 3.77 1rrmB1 VAL 77 HB 0.06 0.10 0.11 -0.04 2.12 2.36 1rrmB1 VAL 77 HG13 0.02 0.01 -0.22 -0.04 0.97 0.75 1rrmB1 VAL 77 HG23 0.04 0.04 -0.06 -0.04 0.95 0.93 1rrmB1 LYS 78 H 0.03 0.51 -0.12 -0.55 8.42 8.29 1rrmB1 LYS 78 HA 0.01 0.09 0.42 -0.75 4.32 4.08 1rrmB1 LYS 78 HB2 0.03 0.03 0.14 -0.04 1.87 2.02 1rrmB1 LYS 78 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 1rrmB1 LYS 78 HG2 0.03 0.09 0.03 -0.04 1.46 1.58 1rrmB1 LYS 78 HG3 0.05 0.09 0.05 -0.04 1.46 1.60 1rrmB1 LYS 78 HD2 0.04 -0.10 -0.05 -0.04 1.69 1.54 1rrmB1 LYS 78 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.64 1rrmB1 LYS 78 HE2 0.04 0.24 0.05 -0.04 2.99 3.28 1rrmB1 LYS 78 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.94 1rrmB1 GLU 79 H 0.01 0.49 -0.17 -0.55 8.60 8.38 1rrmB1 GLU 79 HA -0.01 0.03 0.45 -0.75 4.29 4.01 1rrmB1 GLU 79 HB2 0.06 0.05 0.13 -0.04 2.09 2.29 1rrmB1 GLU 79 HB3 0.11 0.04 0.19 -0.04 1.99 2.29 1rrmB1 GLU 79 HG2 0.18 -0.03 -0.17 -0.04 2.34 2.27 1rrmB1 GLU 79 HG3 0.08 -0.00 0.04 -0.04 2.34 2.41 1rrmB1 GLY 80 H -0.20 0.72 -0.04 -0.55 8.43 8.36 1rrmB1 GLY 80 HA2 -1.47 -0.06 0.38 -0.51 4.01 2.34 1rrmB1 GLY 80 HA3 -0.69 0.06 0.27 -0.51 4.01 3.15 1rrmB1 LEU 81 H -0.12 0.57 -0.29 -0.55 8.37 7.97 1rrmB1 LEU 81 HA -0.01 0.02 0.40 -0.75 4.35 4.00 1rrmB1 LEU 81 HB2 -0.02 0.04 0.07 -0.04 1.64 1.68 1rrmB1 LEU 81 HB3 -0.02 0.08 0.16 -0.04 1.64 1.83 1rrmB1 LEU 81 HG 0.04 -0.03 -0.29 -0.04 1.64 1.32 1rrmB1 LEU 81 HD13 0.06 0.00 -0.02 -0.04 0.93 0.94 1rrmB1 LEU 81 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.79 1rrmB1 GLY 82 H -0.05 0.52 -0.15 -0.55 8.43 8.20 1rrmB1 GLY 82 HA2 -0.00 0.03 0.41 -0.51 4.01 3.93 1rrmB1 GLY 82 HA3 -0.02 0.04 0.32 -0.51 4.01 3.84 1rrmB1 VAL 83 H -0.11 0.44 -0.19 -0.55 8.24 7.84 1rrmB1 VAL 83 HA -0.01 0.01 0.40 -0.75 4.13 3.77 1rrmB1 VAL 83 HB -0.20 0.13 0.14 -0.04 2.12 2.15 1rrmB1 VAL 83 HG13 0.09 -0.02 -0.15 -0.04 0.97 0.85 1rrmB1 VAL 83 HG23 0.04 0.02 0.04 -0.04 0.95 1.01 1rrmB1 PHE 84 H 0.06 0.54 -0.18 -0.55 8.34 8.21 1rrmB1 PHE 84 HA -0.05 -0.04 0.36 -0.75 4.62 4.15 1rrmB1 PHE 84 HB2 -0.08 -0.05 0.03 -0.04 3.15 3.00 1rrmB1 PHE 84 HB3 -0.08 0.12 0.14 -0.04 3.06 3.20 1rrmB1 PHE 84 HD2 -0.05 -0.04 -0.12 -0.04 7.28 7.04 1rrmB1 PHE 84 HE2 -0.04 0.00 -0.22 -0.04 7.38 7.08 1rrmB1 PHE 84 HZ -0.02 0.06 -0.23 -0.04 7.32 7.08 1rrmB1 GLN 85 H 0.06 0.62 -0.05 -0.55 8.47 8.56 1rrmB1 GLN 85 HA -0.24 0.06 0.37 -0.75 4.36 3.80 1rrmB1 GLN 85 HB2 -0.01 0.02 0.13 -0.04 2.15 2.24 1rrmB1 GLN 85 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.92 1rrmB1 GLN 85 HG2 0.10 0.01 0.03 -0.04 2.40 2.49 1rrmB1 GLN 85 HG3 0.13 0.24 0.09 -0.04 2.39 2.81 1rrmB1 GLN 85 HE21 0.04 -0.05 -0.04 -0.04 6.97 6.87 1rrmB1 GLN 85 HE22 0.07 0.08 -0.01 -0.04 7.69 7.78 1rrmB1 ASN 86 H -0.07 0.49 -0.22 -0.55 8.53 8.18 1rrmB1 ASN 86 HA -0.07 0.03 0.46 -0.75 4.76 4.43 1rrmB1 ASN 86 HB2 -0.04 0.08 0.12 -0.04 2.88 3.00 1rrmB1 ASN 86 HB3 -0.04 -0.07 0.00 -0.04 2.79 2.64 1rrmB1 ASN 86 HD21 -0.01 -0.09 -0.02 -0.04 7.03 6.87 1rrmB1 ASN 86 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.61 1rrmB1 SER 87 H -0.14 0.45 -0.21 -0.55 8.46 8.01 1rrmB1 SER 87 HA -0.08 -0.03 0.31 -0.75 4.49 3.94 1rrmB1 SER 87 HB2 -0.06 -0.10 0.02 -0.04 3.95 3.77 1rrmB1 SER 87 HB3 -0.06 0.13 0.12 -0.04 3.93 4.08 1rrmB1 GLY 88 H -0.27 0.36 -0.38 -0.55 8.43 7.60 1rrmB1 GLY 88 HA2 -0.16 0.04 0.26 -0.51 4.01 3.63 1rrmB1 GLY 88 HA3 -0.10 0.04 0.46 -0.51 4.01 3.90 1rrmB1 ALA 89 H -0.27 -0.01 -0.49 -0.55 8.40 7.08 1rrmB1 ALA 89 HA -0.02 -0.00 0.31 -0.75 4.34 3.87 1rrmB1 ALA 89 HB3 -0.04 0.02 -0.15 -0.04 1.41 1.20 1rrmB1 ASP 90 H 0.14 0.25 0.34 -0.55 8.40 8.57 1rrmB1 ASP 90 HA 0.12 0.26 0.96 -0.75 4.63 5.22 1rrmB1 ASP 90 HB2 0.13 0.03 0.20 -0.04 2.71 3.04 1rrmB1 ASP 90 HB3 0.10 0.07 0.08 -0.04 2.70 2.91 1rrmB1 TYR 91 H 0.12 0.28 0.11 -0.55 8.29 8.26 1rrmB1 TYR 91 HA -0.11 0.20 0.46 -0.75 4.56 4.35 1rrmB1 TYR 91 HB2 -0.48 0.10 0.08 -0.04 3.06 2.72 1rrmB1 TYR 91 HB3 -0.89 0.08 -0.20 -0.04 2.98 1.93 1rrmB1 TYR 91 HD2 -0.07 -0.00 -0.24 -0.04 7.15 6.79 1rrmB1 TYR 91 HE2 0.11 -0.03 -0.36 -0.04 6.85 6.53 1rrmB1 LEU 92 H 0.00 0.84 0.29 -0.55 8.37 8.95 1rrmB1 LEU 92 HA -0.15 0.17 1.09 -0.75 4.35 4.71 1rrmB1 LEU 92 HB2 -0.11 0.09 0.04 -0.04 1.64 1.62 1rrmB1 LEU 92 HB3 -0.12 -0.08 -0.02 -0.04 1.64 1.38 1rrmB1 LEU 92 HG -0.39 -0.02 -0.36 -0.04 1.64 0.83 1rrmB1 LEU 92 HD13 -0.41 0.04 -0.14 -0.04 0.93 0.37 1rrmB1 LEU 92 HD23 -0.32 -0.01 -0.06 -0.04 0.89 0.45 1rrmB1 ILE 93 H -0.09 0.59 0.28 -0.55 8.25 8.49 1rrmB1 ILE 93 HA 0.05 0.34 1.03 -0.75 4.18 4.85 1rrmB1 ILE 93 HB -0.07 -0.10 0.07 -0.04 1.89 1.74 1rrmB1 ILE 93 HG12 0.16 0.07 -0.10 -0.04 1.49 1.57 1rrmB1 ILE 93 HG13 -0.22 -0.06 -0.44 -0.04 1.21 0.45 1rrmB1 ILE 93 HG23 -0.03 -0.00 -0.21 -0.04 0.93 0.65 1rrmB1 ILE 93 HD13 0.03 -0.00 -0.18 -0.04 0.88 0.69 1rrmB1 ALA 94 H 0.03 0.56 0.23 -0.55 8.40 8.68 1rrmB1 ALA 94 HA -0.00 0.15 0.87 -0.75 4.34 4.61 1rrmB1 ALA 94 HB3 0.01 -0.02 -0.00 -0.04 1.41 1.35 1rrmB1 ILE 95 H -0.01 0.67 0.26 -0.55 8.25 8.62 1rrmB1 ILE 95 HA -0.00 0.36 1.05 -0.75 4.18 4.83 1rrmB1 ILE 95 HB -0.05 -0.09 0.10 -0.04 1.89 1.81 1rrmB1 ILE 95 HG12 -0.06 0.11 -0.18 -0.04 1.49 1.32 1rrmB1 ILE 95 HG13 -0.05 0.03 -0.38 -0.04 1.21 0.76 1rrmB1 ILE 95 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 1rrmB1 ILE 95 HD13 -0.14 -0.01 -0.07 -0.04 0.88 0.62 1rrmB1 GLY 96 H 0.02 0.65 0.25 -0.55 8.43 8.80 1rrmB1 GLY 96 HA2 0.01 0.01 0.31 -0.51 4.01 3.82 1rrmB1 GLY 96 HA3 0.01 0.09 0.83 -0.51 4.01 4.43 1rrmB1 GLY 97 H 0.02 0.12 0.12 -0.55 8.43 8.14 1rrmB1 GLY 97 HA2 0.05 0.08 0.67 -0.51 4.01 4.30 1rrmB1 GLY 97 HA3 0.04 0.04 0.41 -0.51 4.01 3.99 1rrmB1 GLY 98 H 0.07 0.14 0.16 -0.55 8.43 8.25 1rrmB1 GLY 98 HA2 0.06 0.12 0.34 -0.51 4.01 4.01 1rrmB1 GLY 98 HA3 0.06 0.11 0.34 -0.51 4.01 4.01 1rrmB1 SER 99 H 0.03 -0.00 -0.22 -0.55 8.46 7.72 1rrmB1 SER 99 HA 0.01 0.15 0.45 -0.75 4.49 4.34 1rrmB1 SER 99 HB2 0.01 -0.03 -0.03 -0.04 3.95 3.87 1rrmB1 SER 99 HB3 0.01 0.20 -0.12 -0.04 3.93 3.98 1rrmB1 PRO 100 HA 0.02 0.07 0.34 -0.51 4.44 4.36 1rrmB1 PRO 100 HB2 0.01 0.09 -0.25 -0.04 2.28 2.08 1rrmB1 PRO 100 HB3 0.01 0.11 -0.17 -0.04 2.02 1.92 1rrmB1 PRO 100 HG2 0.00 -0.02 0.07 -0.04 2.03 2.05 1rrmB1 PRO 100 HG3 -0.00 0.04 -0.17 -0.04 2.03 1.86 1rrmB1 PRO 100 HD2 0.02 0.21 -0.20 -0.04 3.68 3.67 1rrmB1 PRO 100 HD3 0.01 -0.00 -0.03 -0.04 3.65 3.59 1rrmB1 GLN 101 H 0.02 0.41 -0.37 -0.55 8.47 7.98 1rrmB1 GLN 101 HA -0.00 0.06 0.30 -0.75 4.36 3.97 1rrmB1 GLN 101 HB2 0.03 -0.07 -0.04 -0.04 2.15 2.04 1rrmB1 GLN 101 HB3 0.02 0.12 -0.17 -0.04 2.02 1.95 1rrmB1 GLN 101 HG2 0.03 -0.03 -0.22 -0.04 2.40 2.14 1rrmB1 GLN 101 HG3 0.04 0.22 -0.26 -0.04 2.39 2.34 1rrmB1 GLN 101 HE21 0.08 -0.11 -0.03 -0.04 6.97 6.86 1rrmB1 GLN 101 HE22 0.06 0.07 -0.05 -0.04 7.69 7.73 1rrmB1 ASP 102 H 0.01 0.59 -0.14 -0.55 8.40 8.31 1rrmB1 ASP 102 HA -0.01 0.16 0.49 -0.75 4.63 4.51 1rrmB1 ASP 102 HB2 0.01 0.10 0.20 -0.04 2.71 2.99 1rrmB1 ASP 102 HB3 0.07 -0.02 -0.02 -0.04 2.70 2.69 1rrmB1 THR 103 H -0.01 0.47 -0.18 -0.55 8.28 8.01 1rrmB1 THR 103 HA -0.04 -0.00 0.32 -0.75 4.39 3.91 1rrmB1 THR 103 HB 0.03 0.10 0.09 -0.04 4.32 4.51 1rrmB1 THR 103 HG23 0.07 -0.03 -0.17 -0.04 1.22 1.05 1rrmB1 CYS 104 H -0.05 0.58 -0.29 -0.55 8.50 8.20 1rrmB1 CYS 104 HA -0.10 -0.03 0.30 -0.75 4.58 3.99 1rrmB1 CYS 104 HB2 -0.03 0.04 0.08 -0.04 2.97 3.02 1rrmB1 CYS 104 HB3 -0.06 0.17 0.07 -0.04 2.97 3.10 1rrmB1 LYS 105 H -0.18 0.46 -0.25 -0.55 8.42 7.91 1rrmB1 LYS 105 HA -0.21 0.09 0.36 -0.75 4.32 3.80 1rrmB1 LYS 105 HB2 -0.45 0.01 0.12 -0.04 1.87 1.51 1rrmB1 LYS 105 HB3 -0.61 -0.03 -0.11 -0.04 1.79 1.00 1rrmB1 LYS 105 HG2 -0.08 0.21 0.01 -0.04 1.46 1.57 1rrmB1 LYS 105 HG3 -0.09 -0.01 0.02 -0.04 1.46 1.34 1rrmB1 LYS 105 HD2 0.04 -0.16 -0.09 -0.04 1.69 1.43 1rrmB1 LYS 105 HD3 0.12 -0.06 -0.24 -0.04 1.68 1.47 1rrmB1 LYS 105 HE2 0.02 0.17 -0.10 -0.04 2.99 3.04 1rrmB1 LYS 105 HE3 0.01 -0.10 -0.03 -0.04 2.99 2.83 1rrmB1 ALA 106 H -0.44 0.53 -0.24 -0.55 8.40 7.71 1rrmB1 ALA 106 HA -0.40 0.03 0.33 -0.75 4.34 3.55 1rrmB1 ALA 106 HB3 -0.09 0.00 0.02 -0.04 1.41 1.31 1rrmB1 ILE 107 H -0.18 0.54 -0.20 -0.55 8.25 7.87 1rrmB1 ILE 107 HA -0.10 -0.02 0.36 -0.75 4.18 3.67 1rrmB1 ILE 107 HB -0.21 0.13 0.09 -0.04 1.89 1.85 1rrmB1 ILE 107 HG12 -0.11 -0.00 -0.07 -0.04 1.49 1.27 1rrmB1 ILE 107 HG13 -0.10 0.16 0.02 -0.04 1.21 1.24 1rrmB1 ILE 107 HG23 -0.29 -0.01 -0.21 -0.04 0.93 0.37 1rrmB1 ILE 107 HD13 -0.14 -0.02 -0.22 -0.04 0.88 0.46 1rrmB1 GLY 108 H -0.23 0.66 -0.11 -0.55 8.43 8.20 1rrmB1 GLY 108 HA2 -0.30 -0.00 0.36 -0.51 4.01 3.56 1rrmB1 GLY 108 HA3 -0.19 0.17 0.28 -0.51 4.01 3.75 1rrmB1 ILE 109 H -0.14 0.52 -0.29 -0.55 8.25 7.79 1rrmB1 ILE 109 HA -0.03 0.10 0.37 -0.75 4.18 3.88 1rrmB1 ILE 109 HB -0.05 0.06 0.11 -0.04 1.89 1.97 1rrmB1 ILE 109 HG12 -0.08 0.15 -0.03 -0.04 1.49 1.49 1rrmB1 ILE 109 HG13 0.09 -0.06 -0.13 -0.04 1.21 1.07 1rrmB1 ILE 109 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.66 1rrmB1 ILE 109 HD13 0.06 -0.02 -0.29 -0.04 0.88 0.59 1rrmB1 ILE 110 H -0.01 0.59 -0.06 -0.55 8.25 8.22 1rrmB1 ILE 110 HA 0.12 0.11 0.21 -0.75 4.18 3.86 1rrmB1 ILE 110 HB 0.02 0.07 0.02 -0.04 1.89 1.96 1rrmB1 ILE 110 HG12 0.16 -0.03 -0.11 -0.04 1.49 1.47 1rrmB1 ILE 110 HG13 0.07 0.10 0.06 -0.04 1.21 1.40 1rrmB1 ILE 110 HG23 0.07 -0.03 -0.26 -0.04 0.93 0.67 1rrmB1 ILE 110 HD13 0.08 -0.04 -0.09 -0.04 0.88 0.79 1rrmB1 SER 111 H -0.02 0.56 -0.32 -0.55 8.46 8.13 1rrmB1 SER 111 HA 0.08 -0.04 0.29 -0.75 4.49 4.07 1rrmB1 SER 111 HB2 0.03 0.04 0.05 -0.04 3.95 4.03 1rrmB1 SER 111 HB3 -0.00 0.08 0.02 -0.04 3.93 3.99 1rrmB1 ASN 112 H 0.02 0.34 -0.46 -0.55 8.53 7.89 1rrmB1 ASN 112 HA 0.04 0.11 0.80 -0.75 4.76 4.95 1rrmB1 ASN 112 HB2 -0.01 0.15 -0.02 -0.04 2.88 2.96 1rrmB1 ASN 112 HB3 -0.01 -0.09 0.01 -0.04 2.79 2.67 1rrmB1 ASN 112 HD21 0.03 -0.12 -0.17 -0.04 7.03 6.73 1rrmB1 ASN 112 HD22 -0.01 0.66 -0.16 -0.04 7.74 8.19 1rrmB1 ASN 113 H 0.07 0.27 -0.47 -0.55 8.53 7.85 1rrmB1 ASN 113 HA 0.09 0.07 0.73 -0.75 4.76 4.90 1rrmB1 ASN 113 HB2 0.19 0.12 0.02 -0.04 2.88 3.17 1rrmB1 ASN 113 HB3 0.40 -0.18 0.11 -0.04 2.79 3.08 1rrmB1 ASN 113 HD21 -0.07 0.51 -0.11 -0.04 7.03 7.32 1rrmB1 ASN 113 HD22 0.02 0.33 -0.05 -0.04 7.74 8.00 1rrmB1 PRO 114 HA 0.05 0.12 0.37 -0.51 4.44 4.47 1rrmB1 PRO 114 HB2 0.00 -0.06 0.01 -0.04 2.28 2.19 1rrmB1 PRO 114 HB3 0.02 0.11 0.07 -0.04 2.02 2.18 1rrmB1 PRO 114 HG2 -0.00 -0.05 -0.03 -0.04 2.03 1.90 1rrmB1 PRO 114 HG3 0.01 0.06 -0.01 -0.04 2.03 2.04 1rrmB1 PRO 114 HD2 0.03 0.14 -0.08 -0.04 3.68 3.74 1rrmB1 PRO 114 HD3 0.04 0.28 -0.25 -0.04 3.65 3.68 1rrmB1 GLU 115 H -0.06 0.15 -0.52 -0.55 8.60 7.62 1rrmB1 GLU 115 HA -0.16 0.06 0.40 -0.75 4.29 3.84 1rrmB1 GLU 115 HB2 -0.84 0.07 -0.08 -0.04 2.09 1.20 1rrmB1 GLU 115 HB3 -0.37 -0.01 0.06 -0.04 1.99 1.63 1rrmB1 GLU 115 HG2 -0.16 0.02 -0.01 -0.04 2.34 2.16 1rrmB1 GLU 115 HG3 -0.11 -0.02 -0.03 -0.04 2.34 2.13 1rrmB1 PHE 116 H 0.07 0.52 -0.29 -0.55 8.34 8.09 1rrmB1 PHE 116 HA 0.01 0.10 0.68 -0.75 4.62 4.66 1rrmB1 PHE 116 HB2 0.04 0.16 0.02 -0.04 3.15 3.33 1rrmB1 PHE 116 HB3 0.05 -0.10 0.03 -0.04 3.06 2.99 1rrmB1 PHE 116 HD2 0.02 0.04 -0.17 -0.04 7.28 7.13 1rrmB1 PHE 116 HE2 0.02 0.02 -0.11 -0.04 7.38 7.27 1rrmB1 PHE 116 HZ 0.03 0.18 -0.24 -0.04 7.32 7.24 1rrmB1 ALA 117 H 0.01 0.38 -0.56 -0.55 8.40 7.69 1rrmB1 ALA 117 HA 0.07 0.09 0.29 -0.75 4.34 4.04 1rrmB1 ALA 117 HB3 0.02 0.05 0.06 -0.04 1.41 1.49 1rrmB1 ASP 118 H 0.05 0.14 -0.41 -0.55 8.40 7.62 1rrmB1 ASP 118 HA 0.04 0.15 0.53 -0.75 4.63 4.59 1rrmB1 ASP 118 HB2 0.01 -0.02 0.12 -0.04 2.71 2.77 1rrmB1 ASP 118 HB3 0.01 0.06 0.03 -0.04 2.70 2.76 1rrmB1 VAL 119 H 0.12 0.62 -0.49 -0.55 8.24 7.94 1rrmB1 VAL 119 HA 0.17 0.20 0.32 -0.75 4.13 4.07 1rrmB1 VAL 119 HB 0.17 0.03 0.12 -0.04 2.12 2.40 1rrmB1 VAL 119 HG13 0.31 -0.01 -0.13 -0.04 0.97 1.10 1rrmB1 VAL 119 HG23 0.10 0.03 -0.26 -0.04 0.95 0.79 1rrmB1 ARG 120 H -0.02 0.69 0.01 -0.55 8.46 8.60 1rrmB1 ARG 120 HA -1.10 0.06 0.34 -0.75 4.34 2.89 1rrmB1 ARG 120 HB2 -0.43 0.03 0.05 -0.04 1.90 1.51 1rrmB1 ARG 120 HB3 -0.27 -0.06 0.12 -0.04 1.80 1.56 1rrmB1 ARG 120 HG2 -0.06 0.15 0.05 -0.04 1.67 1.76 1rrmB1 ARG 120 HG3 -0.10 0.00 -0.16 -0.04 1.67 1.37 1rrmB1 ARG 120 HD2 -0.05 0.01 -0.03 -0.04 3.22 3.10 1rrmB1 ARG 120 HD3 -0.11 0.03 -0.06 -0.04 3.22 3.04 1rrmB1 SER 121 H 0.01 0.01 -0.62 -0.55 8.46 7.32 1rrmB1 SER 121 HA -0.01 0.11 0.36 -0.75 4.49 4.20 1rrmB1 SER 121 HB2 0.21 0.08 0.04 -0.04 3.95 4.24 1rrmB1 SER 121 HB3 0.06 -0.05 -0.01 -0.04 3.93 3.88 1rrmB1 LEU 122 H 0.01 0.39 -0.57 -0.55 8.37 7.66 1rrmB1 LEU 122 HA -0.18 0.13 0.54 -0.75 4.35 4.09 1rrmB1 LEU 122 HB2 0.17 0.09 -0.00 -0.04 1.64 1.86 1rrmB1 LEU 122 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.57 1rrmB1 LEU 122 HG 0.10 -0.13 -0.09 -0.04 1.64 1.48 1rrmB1 LEU 122 HD13 0.22 0.00 0.00 -0.04 0.93 1.12 1rrmB1 LEU 122 HD23 -0.47 0.01 -0.10 -0.04 0.89 0.29 1rrmB1 GLU 123 H -0.10 0.24 -0.30 -0.55 8.60 7.89 1rrmB1 GLU 123 HA 0.12 0.04 0.16 -0.75 4.29 3.86 1rrmB1 GLU 123 HB2 -0.17 -0.01 0.08 -0.04 2.09 1.95 1rrmB1 GLU 123 HB3 -0.06 0.01 -0.01 -0.04 1.99 1.89 1rrmB1 GLU 123 HG2 0.05 0.06 -0.02 -0.04 2.34 2.38 1rrmB1 GLU 123 HG3 0.18 -0.15 0.05 -0.04 2.34 2.38 1rrmB1 GLY 124 H 0.01 0.59 0.41 -0.55 8.43 8.90 1rrmB1 GLY 124 HA2 -0.00 -0.03 0.39 -0.51 4.01 3.85 1rrmB1 GLY 124 HA3 -0.00 0.06 0.55 -0.51 4.01 4.10 1rrmB1 LEU 125 H -0.01 0.09 0.13 -0.55 8.37 8.04 1rrmB1 LEU 125 HA -0.04 0.28 0.71 -0.75 4.35 4.55 1rrmB1 LEU 125 HB2 -0.01 -0.05 0.22 -0.04 1.64 1.76 1rrmB1 LEU 125 HB3 -0.02 0.05 0.09 -0.04 1.64 1.73 1rrmB1 LEU 125 HG -0.01 -0.10 0.05 -0.04 1.64 1.55 1rrmB1 LEU 125 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.91 1rrmB1 LEU 125 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 1rrmB1 SER 126 H -0.08 0.37 0.20 -0.55 8.46 8.40 1rrmB1 SER 126 HA -0.14 0.11 0.25 -0.75 4.49 3.96 1rrmB1 SER 126 HB2 -0.10 -0.10 0.09 -0.04 3.95 3.81 1rrmB1 SER 126 HB3 -0.32 -0.09 -0.01 -0.04 3.93 3.46 1rrmB1 PRO 127 HA 0.05 0.17 0.57 -0.51 4.44 4.72 1rrmB1 PRO 127 HB2 0.15 -0.06 0.20 -0.04 2.28 2.53 1rrmB1 PRO 127 HB3 0.08 0.04 0.13 -0.04 2.02 2.22 1rrmB1 PRO 127 HG2 0.45 -0.05 0.01 -0.04 2.03 2.40 1rrmB1 PRO 127 HG3 0.18 -0.02 0.07 -0.04 2.03 2.21 1rrmB1 PRO 127 HD2 -0.06 0.09 0.12 -0.04 3.68 3.78 1rrmB1 PRO 127 HD3 0.02 0.25 0.13 -0.04 3.65 4.02 1rrmB1 THR 128 H -0.00 0.42 -0.44 -0.55 8.28 7.71 1rrmB1 THR 128 HA 0.26 0.01 0.48 -0.75 4.39 4.39 1rrmB1 THR 128 HB 0.05 0.03 -0.02 -0.04 4.32 4.34 1rrmB1 THR 128 HG23 -0.27 -0.02 -0.13 -0.04 1.22 0.76 1rrmB1 ASN 129 H 0.12 0.06 0.17 -0.55 8.53 8.34 1rrmB1 ASN 129 HA 0.14 0.21 0.83 -0.75 4.76 5.19 1rrmB1 ASN 129 HB2 0.05 -0.01 0.08 -0.04 2.88 2.96 1rrmB1 ASN 129 HB3 0.05 -0.02 0.08 -0.04 2.79 2.86 1rrmB1 ASN 129 HD21 0.06 -0.01 -0.01 -0.04 7.03 7.03 1rrmB1 ASN 129 HD22 0.05 -0.03 0.01 -0.04 7.74 7.72 1rrmB1 LYS 130 H -0.14 0.06 0.02 -0.55 8.42 7.81 1rrmB1 LYS 130 HA -0.26 0.22 0.98 -0.75 4.32 4.51 1rrmB1 LYS 130 HB2 -0.06 0.04 0.04 -0.04 1.87 1.84 1rrmB1 LYS 130 HB3 -0.08 0.18 -0.02 -0.04 1.79 1.82 1rrmB1 LYS 130 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.41 1rrmB1 LYS 130 HG3 -0.04 0.01 0.06 -0.04 1.46 1.46 1rrmB1 LYS 130 HD2 -0.02 0.06 -1.09 -0.04 1.69 0.60 1rrmB1 LYS 130 HD3 -0.00 -0.05 -0.14 -0.04 1.68 1.45 1rrmB1 LYS 130 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1rrmB1 LYS 130 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 1rrmB1 PRO 131 HA -0.08 -0.00 0.49 -0.51 4.44 4.34 1rrmB1 PRO 131 HB2 0.01 0.05 0.03 -0.04 2.28 2.33 1rrmB1 PRO 131 HB3 0.09 0.07 0.10 -0.04 2.02 2.24 1rrmB1 PRO 131 HG2 0.06 -0.00 0.07 -0.04 2.03 2.11 1rrmB1 PRO 131 HG3 0.19 0.01 0.02 -0.04 2.03 2.21 1rrmB1 PRO 131 HD2 -0.06 0.08 0.19 -0.04 3.68 3.86 1rrmB1 PRO 131 HD3 -0.14 0.13 0.19 -0.04 3.65 3.80 1rrmB1 SER 132 H 0.03 0.55 0.19 -0.55 8.46 8.68 1rrmB1 SER 132 HA -0.04 0.13 0.21 -0.75 4.49 4.03 1rrmB1 SER 132 HB2 -0.03 -0.12 -0.15 -0.04 3.95 3.61 1rrmB1 SER 132 HB3 -0.00 0.15 0.05 -0.04 3.93 4.08 1rrmB1 VAL 133 H -0.08 0.21 0.15 -0.55 8.24 7.97 1rrmB1 VAL 133 HA 0.01 0.10 0.42 -0.75 4.13 3.90 1rrmB1 VAL 133 HB -0.23 -0.15 0.02 -0.04 2.12 1.72 1rrmB1 VAL 133 HG13 0.03 0.03 -0.21 -0.04 0.97 0.78 1rrmB1 VAL 133 HG23 0.00 0.03 -0.01 -0.04 0.95 0.94 1rrmB1 PRO 134 HA 0.03 0.06 0.41 -0.51 4.44 4.44 1rrmB1 PRO 134 HB2 -0.21 -0.08 0.12 -0.04 2.28 2.07 1rrmB1 PRO 134 HB3 0.10 -0.00 0.08 -0.04 2.02 2.16 1rrmB1 PRO 134 HG2 0.07 0.04 0.13 -0.04 2.03 2.23 1rrmB1 PRO 134 HG3 0.09 0.07 0.12 -0.04 2.03 2.27 1rrmB1 PRO 134 HD2 -0.00 0.20 0.27 -0.04 3.68 4.11 1rrmB1 PRO 134 HD3 0.04 0.15 0.25 -0.04 3.65 4.05 1rrmB1 ILE 135 H 0.04 0.14 0.25 -0.55 8.25 8.13 1rrmB1 ILE 135 HA 0.03 0.24 1.10 -0.75 4.18 4.80 1rrmB1 ILE 135 HB 0.01 0.01 0.08 -0.04 1.89 1.95 1rrmB1 ILE 135 HG12 -0.08 -0.08 -0.20 -0.04 1.49 1.08 1rrmB1 ILE 135 HG13 -0.05 0.33 -0.25 -0.04 1.21 1.20 1rrmB1 ILE 135 HG23 0.01 -0.04 -0.29 -0.04 0.93 0.57 1rrmB1 ILE 135 HD13 -0.08 0.01 -0.18 -0.04 0.88 0.58 1rrmB1 LEU 136 H 0.13 0.73 0.34 -0.55 8.37 9.03 1rrmB1 LEU 136 HA 0.20 0.25 0.94 -0.75 4.35 4.99 1rrmB1 LEU 136 HB2 0.29 0.06 0.20 -0.04 1.64 2.14 1rrmB1 LEU 136 HB3 0.39 -0.05 -0.01 -0.04 1.64 1.93 1rrmB1 LEU 136 HG 0.39 0.01 -0.04 -0.04 1.64 1.96 1rrmB1 LEU 136 HD13 0.27 0.02 -0.31 -0.04 0.93 0.87 1rrmB1 LEU 136 HD23 0.34 -0.01 -0.13 -0.04 0.89 1.04 1rrmB1 ALA 137 H 0.13 0.70 0.37 -0.55 8.40 9.05 1rrmB1 ALA 137 HA 0.09 0.09 1.04 -0.75 4.34 4.81 1rrmB1 ALA 137 HB3 0.07 0.01 0.07 -0.04 1.41 1.51 1rrmB1 ILE 138 H 0.08 0.62 0.28 -0.55 8.25 8.68 1rrmB1 ILE 138 HA 0.14 0.30 1.05 -0.75 4.18 4.92 1rrmB1 ILE 138 HB 0.01 -0.03 0.28 -0.04 1.89 2.11 1rrmB1 ILE 138 HG12 0.12 0.02 -0.13 -0.04 1.49 1.45 1rrmB1 ILE 138 HG13 0.13 -0.02 -0.48 -0.04 1.21 0.80 1rrmB1 ILE 138 HG23 0.01 0.00 -0.02 -0.04 0.93 0.88 1rrmB1 ILE 138 HD13 -0.16 -0.02 -0.10 -0.04 0.88 0.57 1rrmB1 PRO 139 HA 0.06 0.30 0.68 -0.51 4.44 4.96 1rrmB1 PRO 139 HB2 0.09 0.09 0.09 -0.04 2.28 2.50 1rrmB1 PRO 139 HB3 0.09 -0.12 0.13 -0.04 2.02 2.07 1rrmB1 PRO 139 HG2 0.08 0.03 0.15 -0.04 2.03 2.25 1rrmB1 PRO 139 HG3 0.11 0.01 0.03 -0.04 2.03 2.14 1rrmB1 PRO 139 HD2 0.09 0.51 0.27 -0.04 3.68 4.52 1rrmB1 PRO 139 HD3 0.09 0.04 -0.08 -0.04 3.65 3.67 1rrmB1 THR 140 H 0.04 0.09 -0.05 -0.55 8.28 7.82 1rrmB1 THR 140 HA 0.03 0.36 0.88 -0.75 4.39 4.90 1rrmB1 THR 140 HB 0.01 0.05 0.08 -0.04 4.32 4.42 1rrmB1 THR 140 HG23 -0.00 0.03 -0.15 -0.04 1.22 1.06 1rrmB1 THR 141 H 0.06 0.04 0.08 -0.55 8.28 7.91 1rrmB1 THR 141 HA 0.04 0.33 0.80 -0.75 4.39 4.81 1rrmB1 THR 141 HB 0.05 0.08 0.05 -0.04 4.32 4.46 1rrmB1 THR 141 HG23 0.04 0.00 -0.13 -0.04 1.22 1.08 1rrmB1 ALA 142 H 0.05 0.25 -0.03 -0.55 8.40 8.12 1rrmB1 ALA 142 HA 0.09 0.17 0.86 -0.75 4.34 4.70 1rrmB1 ALA 142 HB3 0.05 0.06 0.08 -0.04 1.41 1.56 1rrmB1 GLY 143 H 0.11 -0.03 -0.20 -0.55 8.43 7.77 1rrmB1 GLY 143 HA2 0.08 0.20 0.55 -0.51 4.01 4.33 1rrmB1 GLY 143 HA3 0.07 0.11 0.33 -0.51 4.01 4.01 1rrmB1 THR 144 H 0.16 -0.05 0.10 -0.55 8.28 7.94 1rrmB1 THR 144 HA 0.53 0.38 0.72 -0.75 4.39 5.27 1rrmB1 THR 144 HB 0.23 0.15 0.08 -0.04 4.32 4.74 1rrmB1 THR 144 HG23 0.17 -0.03 0.04 -0.04 1.22 1.37 1rrmB1 ALA 145 H 0.18 -0.00 -0.07 -0.55 8.40 7.97 1rrmB1 ALA 145 HA 0.12 0.02 0.24 -0.75 4.34 3.97 1rrmB1 ALA 145 HB3 0.11 0.18 0.03 -0.04 1.41 1.68 1rrmB1 ALA 146 H 0.12 -0.12 -0.44 -0.55 8.40 7.41 1rrmB1 ALA 146 HA 0.05 0.20 0.29 -0.75 4.34 4.12 1rrmB1 ALA 146 HB3 0.07 -0.01 -0.04 -0.04 1.41 1.38 1rrmB1 GLU 147 H 0.07 -0.11 -0.53 -0.55 8.60 7.49 1rrmB1 GLU 147 HA 0.05 0.12 0.36 -0.75 4.29 4.06 1rrmB1 GLU 147 HB2 0.09 0.05 0.04 -0.04 2.09 2.23 1rrmB1 GLU 147 HB3 0.09 -0.11 -0.04 -0.04 1.99 1.90 1rrmB1 GLU 147 HG2 0.20 0.16 -0.22 -0.04 2.34 2.44 1rrmB1 GLU 147 HG3 0.24 0.01 -0.13 -0.04 2.34 2.42 1rrmB1 VAL 148 H -0.07 0.37 -0.23 -0.55 8.24 7.76 1rrmB1 VAL 148 HA -0.05 0.25 0.95 -0.75 4.13 4.53 1rrmB1 VAL 148 HB -0.34 -0.12 -0.12 -0.04 2.12 1.50 1rrmB1 VAL 148 HG13 -0.54 0.03 0.01 -0.04 0.97 0.42 1rrmB1 VAL 148 HG23 -0.24 0.00 0.05 -0.04 0.95 0.73 1rrmB1 THR 149 H -0.11 0.11 0.05 -0.55 8.28 7.78 1rrmB1 THR 149 HA -0.24 0.25 0.69 -0.75 4.39 4.34 1rrmB1 THR 149 HB -0.26 -0.10 0.15 -0.04 4.32 4.07 1rrmB1 THR 149 HG23 -0.52 0.09 0.01 -0.04 1.22 0.76 1rrmB1 ILE 150 H -0.11 0.15 0.11 -0.55 8.25 7.86 1rrmB1 ILE 150 HA 0.00 0.28 0.69 -0.75 4.18 4.40 1rrmB1 ILE 150 HB -0.01 -0.08 -0.25 -0.04 1.89 1.51 1rrmB1 ILE 150 HG12 -0.06 0.10 0.01 -0.04 1.49 1.50 1rrmB1 ILE 150 HG13 -0.03 -0.10 -0.21 -0.04 1.21 0.82 1rrmB1 ILE 150 HG23 -0.04 0.04 -0.15 -0.04 0.93 0.74 1rrmB1 ILE 150 HD13 -0.03 0.00 -0.12 -0.04 0.88 0.69 1rrmB1 ASN 151 H -0.01 0.03 -0.26 -0.55 8.53 7.74 1rrmB1 ASN 151 HA -0.03 0.49 1.27 -0.75 4.76 5.73 1rrmB1 ASN 151 HB2 0.05 -0.10 -0.11 -0.04 2.88 2.68 1rrmB1 ASN 151 HB3 -0.02 -0.01 0.02 -0.04 2.79 2.73 1rrmB1 ASN 151 HD21 0.01 0.14 -0.04 -0.04 7.03 7.10 1rrmB1 ASN 151 HD22 0.11 -0.05 -0.08 -0.04 7.74 7.68 1rrmB1 TYR 152 H -0.22 0.56 0.34 -0.55 8.29 8.42 1rrmB1 TYR 152 HA -0.03 -0.01 0.49 -0.75 4.56 4.25 1rrmB1 TYR 152 HB2 -0.05 -0.11 0.08 -0.04 3.06 2.95 1rrmB1 TYR 152 HB3 -0.03 0.20 -0.06 -0.04 2.98 3.06 1rrmB1 TYR 152 HD2 -0.05 0.02 -0.36 -0.04 7.15 6.72 1rrmB1 TYR 152 HE2 -0.00 0.00 -0.16 -0.04 6.85 6.65 1rrmB1 VAL 153 H -0.00 0.15 0.11 -0.55 8.24 7.95 1rrmB1 VAL 153 HA -0.28 0.36 1.12 -0.75 4.13 4.58 1rrmB1 VAL 153 HB -0.24 -0.02 -0.16 -0.04 2.12 1.67 1rrmB1 VAL 153 HG13 -0.16 -0.02 -0.01 -0.04 0.97 0.74 1rrmB1 VAL 153 HG23 -0.41 0.01 -0.41 -0.04 0.95 0.09 1rrmB1 ILE 154 H -0.77 0.53 0.24 -0.55 8.25 7.70 1rrmB1 ILE 154 HA -0.22 0.29 0.87 -0.75 4.18 4.37 1rrmB1 ILE 154 HB -1.13 0.00 -0.06 -0.04 1.89 0.66 1rrmB1 ILE 154 HG12 -0.02 0.01 -0.36 -0.04 1.49 1.08 1rrmB1 ILE 154 HG13 0.10 0.01 -0.19 -0.04 1.21 1.09 1rrmB1 ILE 154 HG23 -0.01 0.00 -0.30 -0.04 0.93 0.57 1rrmB1 ILE 154 HD13 0.00 0.07 -0.33 -0.04 0.88 0.58 1rrmB1 THR 155 H -0.11 0.77 0.32 -0.55 8.28 8.71 1rrmB1 THR 155 HA -0.07 0.17 0.90 -0.75 4.39 4.64 1rrmB1 THR 155 HB -0.01 -0.03 -0.02 -0.04 4.32 4.22 1rrmB1 THR 155 HG23 0.03 -0.02 -0.34 -0.04 1.22 0.84 1rrmB1 ASP 156 H 0.20 0.88 0.28 -0.55 8.40 9.21 1rrmB1 ASP 156 HA 0.20 -0.02 0.74 -0.75 4.63 4.81 1rrmB1 ASP 156 HB2 0.38 0.10 0.12 -0.04 2.71 3.27 1rrmB1 ASP 156 HB3 0.18 0.10 0.23 -0.04 2.70 3.17 1rrmB1 GLU 157 H 0.07 0.14 0.19 -0.55 8.60 8.45 1rrmB1 GLU 157 HA 0.01 0.19 0.44 -0.75 4.29 4.18 1rrmB1 GLU 157 HB2 0.03 -0.09 0.16 -0.04 2.09 2.15 1rrmB1 GLU 157 HB3 0.01 0.10 0.05 -0.04 1.99 2.10 1rrmB1 GLU 157 HG2 0.01 0.14 0.02 -0.04 2.34 2.47 1rrmB1 GLU 157 HG3 0.03 -0.06 0.09 -0.04 2.34 2.36 1rrmB1 GLU 158 H 0.03 0.01 -0.06 -0.55 8.60 8.04 1rrmB1 GLU 158 HA -0.00 0.12 0.42 -0.75 4.29 4.07 1rrmB1 GLU 158 HB2 0.02 -0.07 0.13 -0.04 2.09 2.13 1rrmB1 GLU 158 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 1rrmB1 GLU 158 HG2 -0.00 0.05 -0.03 -0.04 2.34 2.32 1rrmB1 GLU 158 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 1rrmB1 LYS 159 H 0.03 -0.02 -0.31 -0.55 8.42 7.57 1rrmB1 LYS 159 HA -0.00 0.20 0.71 -0.75 4.32 4.48 1rrmB1 LYS 159 HB2 0.04 -0.03 -0.01 -0.04 1.87 1.83 1rrmB1 LYS 159 HB3 0.02 0.06 0.08 -0.04 1.79 1.91 1rrmB1 LYS 159 HG2 -0.00 0.06 -0.09 -0.04 1.46 1.39 1rrmB1 LYS 159 HG3 0.00 -0.13 -0.10 -0.04 1.46 1.19 1rrmB1 LYS 159 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 1rrmB1 LYS 159 HD3 -0.01 0.05 -0.02 -0.04 1.68 1.66 1rrmB1 LYS 159 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1rrmB1 LYS 159 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.84 1rrmB1 ARG 160 H -0.00 0.07 -0.55 -0.55 8.46 7.42 1rrmB1 ARG 160 HA -0.03 0.00 0.31 -0.75 4.34 3.87 1rrmB1 ARG 160 HB2 -0.15 0.02 -0.13 -0.04 1.90 1.60 1rrmB1 ARG 160 HB3 -0.16 0.05 0.03 -0.04 1.80 1.68 1rrmB1 ARG 160 HG2 -0.38 -0.05 -0.11 -0.04 1.67 1.08 1rrmB1 ARG 160 HG3 -0.24 0.07 0.01 -0.04 1.67 1.46 1rrmB1 ARG 160 HD2 -0.41 -0.02 0.00 -0.04 3.22 2.75 1rrmB1 ARG 160 HD3 -1.05 -0.05 0.01 -0.04 3.22 2.08 1rrmB1 ARG 161 H 0.09 0.33 0.01 -0.55 8.46 8.34 1rrmB1 ARG 161 HA 0.15 0.06 0.56 -0.75 4.34 4.36 1rrmB1 ARG 161 HB2 0.13 0.03 -0.04 -0.04 1.90 1.98 1rrmB1 ARG 161 HB3 0.13 0.23 -0.16 -0.04 1.80 1.96 1rrmB1 ARG 161 HG2 0.10 -0.12 -0.30 -0.04 1.67 1.31 1rrmB1 ARG 161 HG3 0.17 -0.09 -0.20 -0.04 1.67 1.51 1rrmB1 ARG 161 HD2 0.07 0.14 -0.09 -0.04 3.22 3.29 1rrmB1 ARG 161 HD3 0.05 -0.09 -0.08 -0.04 3.22 3.06 1rrmB1 LYS 162 H 0.09 0.19 0.07 -0.55 8.42 8.22 1rrmB1 LYS 162 HA -0.07 0.16 0.80 -0.75 4.32 4.46 1rrmB1 LYS 162 HB2 -0.04 -0.02 0.04 -0.04 1.87 1.81 1rrmB1 LYS 162 HB3 -0.22 0.00 -0.16 -0.04 1.79 1.37 1rrmB1 LYS 162 HG2 -0.03 -0.01 -0.22 -0.04 1.46 1.17 1rrmB1 LYS 162 HG3 0.05 0.00 -0.06 -0.04 1.46 1.42 1rrmB1 LYS 162 HD2 0.04 -0.02 -0.19 -0.04 1.69 1.47 1rrmB1 LYS 162 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 1rrmB1 LYS 162 HE2 -0.20 -0.00 -0.24 -0.04 2.99 2.51 1rrmB1 LYS 162 HE3 -0.09 0.03 -0.28 -0.04 2.99 2.61 1rrmB1 PHE 163 H -0.47 0.66 0.33 -0.55 8.34 8.31 1rrmB1 PHE 163 HA -0.04 0.15 1.02 -0.75 4.62 5.00 1rrmB1 PHE 163 HB2 -0.03 0.04 0.04 -0.04 3.15 3.16 1rrmB1 PHE 163 HB3 -0.01 0.02 -0.05 -0.04 3.06 2.98 1rrmB1 PHE 163 HD2 -0.03 0.05 -0.11 -0.04 7.28 7.15 1rrmB1 PHE 163 HE2 0.02 -0.01 -0.21 -0.04 7.38 7.13 1rrmB1 PHE 163 HZ 0.04 -0.06 -0.29 -0.04 7.32 6.97 1rrmB1 VAL 164 H 0.04 0.11 0.19 -0.55 8.24 8.03 1rrmB1 VAL 164 HA -0.17 0.13 0.71 -0.75 4.13 4.05 1rrmB1 VAL 164 HB 0.02 -0.06 0.12 -0.04 2.12 2.16 1rrmB1 VAL 164 HG13 -0.01 0.02 -0.22 -0.04 0.97 0.72 1rrmB1 VAL 164 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.82 1rrmB1 CYS 165 H -0.33 0.72 0.41 -0.55 8.50 8.74 1rrmB1 CYS 165 HA -0.17 0.25 0.96 -0.75 4.58 4.87 1rrmB1 CYS 165 HB2 -1.69 -0.06 0.14 -0.04 2.97 1.32 1rrmB1 CYS 165 HB3 -0.55 0.12 -0.02 -0.04 2.97 2.47 1rrmB1 VAL 166 H -0.12 0.89 0.32 -0.55 8.24 8.78 1rrmB1 VAL 166 HA -0.07 0.18 0.87 -0.75 4.13 4.35 1rrmB1 VAL 166 HB -0.04 -0.02 -0.02 -0.04 2.12 2.00 1rrmB1 VAL 166 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.75 1rrmB1 VAL 166 HG23 -0.02 -0.03 -0.26 -0.04 0.95 0.60 1rrmB1 ASP 167 H -0.01 0.82 0.21 -0.55 8.40 8.88 1rrmB1 ASP 167 HA -0.03 0.18 0.78 -0.75 4.63 4.81 1rrmB1 ASP 167 HB2 -0.01 0.05 -0.35 -0.04 2.71 2.36 1rrmB1 ASP 167 HB3 0.11 -0.02 -0.01 -0.04 2.70 2.74 1rrmB1 PRO 168 HA -0.03 0.11 0.42 -0.51 4.44 4.43 1rrmB1 PRO 168 HB2 -0.20 0.02 -0.01 -0.04 2.28 2.06 1rrmB1 PRO 168 HB3 -0.08 0.06 0.08 -0.04 2.02 2.04 1rrmB1 PRO 168 HG2 -0.09 0.04 0.04 -0.04 2.03 1.98 1rrmB1 PRO 168 HG3 -0.06 0.08 0.02 -0.04 2.03 2.03 1rrmB1 PRO 168 HD2 -0.12 0.13 0.18 -0.04 3.68 3.83 1rrmB1 PRO 168 HD3 -0.06 0.15 0.11 -0.04 3.65 3.82 1rrmB1 HIS 169 H -0.02 0.09 -0.44 -0.55 8.41 7.49 1rrmB1 HIS 169 HA 0.01 0.11 0.40 -0.75 4.63 4.41 1rrmB1 HIS 169 HB2 0.01 -0.03 -0.09 -0.04 3.26 3.11 1rrmB1 HIS 169 HB3 0.01 0.01 -0.02 -0.04 3.20 3.16 1rrmB1 HIS 169 HD2 0.02 0.01 -0.11 -0.04 6.97 6.84 1rrmB1 HIS 169 HE1 0.03 0.08 -0.28 -0.04 7.75 7.54 1rrmB1 ASP 170 H 0.09 0.49 -0.39 -0.55 8.40 8.04 1rrmB1 ASP 170 HA 0.03 0.13 0.72 -0.75 4.63 4.76 1rrmB1 ASP 170 HB2 -0.01 -0.09 0.03 -0.04 2.71 2.60 1rrmB1 ASP 170 HB3 0.13 -0.10 -0.08 -0.04 2.70 2.61 1rrmB1 ILE 171 H 0.04 0.25 -0.36 -0.55 8.25 7.63 1rrmB1 ILE 171 HA 0.01 0.17 0.28 -0.75 4.18 3.88 1rrmB1 ILE 171 HB -0.00 -0.05 -0.03 -0.04 1.89 1.78 1rrmB1 ILE 171 HG12 -0.00 0.02 -0.25 -0.04 1.49 1.21 1rrmB1 ILE 171 HG13 0.01 0.20 -0.27 -0.04 1.21 1.11 1rrmB1 ILE 171 HG23 0.02 0.00 -0.03 -0.04 0.93 0.89 1rrmB1 ILE 171 HD13 -0.03 -0.02 -0.29 -0.04 0.88 0.49 1rrmB1 PRO 172 HA 0.03 -0.05 0.54 -0.51 4.44 4.45 1rrmB1 PRO 172 HB2 0.03 0.03 0.03 -0.04 2.28 2.33 1rrmB1 PRO 172 HB3 0.04 -0.10 0.02 -0.04 2.02 1.94 1rrmB1 PRO 172 HG2 0.02 -0.07 0.11 -0.04 2.03 2.06 1rrmB1 PRO 172 HG3 0.01 -0.03 0.03 -0.04 2.03 2.00 1rrmB1 PRO 172 HD2 0.01 0.16 0.07 -0.04 3.68 3.87 1rrmB1 PRO 172 HD3 0.01 0.26 0.16 -0.04 3.65 4.04 1rrmB1 GLN 173 H 0.06 0.22 0.38 -0.55 8.47 8.59 1rrmB1 GLN 173 HA 0.04 0.09 0.59 -0.75 4.36 4.33 1rrmB1 GLN 173 HB2 0.11 -0.01 0.12 -0.04 2.15 2.33 1rrmB1 GLN 173 HB3 0.09 -0.04 0.05 -0.04 2.02 2.08 1rrmB1 GLN 173 HG2 0.07 -0.06 0.13 -0.04 2.40 2.51 1rrmB1 GLN 173 HG3 0.11 -0.01 0.06 -0.04 2.39 2.51 1rrmB1 GLN 173 HE21 0.05 -0.01 0.03 -0.04 6.97 7.00 1rrmB1 GLN 173 HE22 0.07 -0.04 0.04 -0.04 7.69 7.72 1rrmB1 VAL 174 H 0.05 0.35 0.17 -0.55 8.24 8.27 1rrmB1 VAL 174 HA -0.08 0.43 0.82 -0.75 4.13 4.54 1rrmB1 VAL 174 HB 0.06 -0.11 -0.01 -0.04 2.12 2.03 1rrmB1 VAL 174 HG13 -0.42 -0.01 -0.21 -0.04 0.97 0.28 1rrmB1 VAL 174 HG23 0.09 0.00 -0.26 -0.04 0.95 0.74 1rrmB1 ALA 175 H -0.25 0.45 0.34 -0.55 8.40 8.39 1rrmB1 ALA 175 HA -0.05 0.21 1.07 -0.75 4.34 4.82 1rrmB1 ALA 175 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 1rrmB1 PHE 176 H 0.14 0.79 0.34 -0.55 8.34 9.06 1rrmB1 PHE 176 HA -0.03 0.15 0.93 -0.75 4.62 4.91 1rrmB1 PHE 176 HB2 -0.02 0.01 0.16 -0.04 3.15 3.26 1rrmB1 PHE 176 HB3 -0.03 -0.12 -0.19 -0.04 3.06 2.68 1rrmB1 PHE 176 HD2 -0.04 0.14 -0.20 -0.04 7.28 7.14 1rrmB1 PHE 176 HE2 -0.10 0.01 -0.29 -0.04 7.38 6.95 1rrmB1 PHE 176 HZ 0.04 0.04 -0.17 -0.04 7.32 7.19 1rrmB1 ILE 177 H -0.21 0.83 0.22 -0.55 8.25 8.54 1rrmB1 ILE 177 HA 0.01 0.13 0.77 -0.75 4.18 4.34 1rrmB1 ILE 177 HB -0.29 -0.03 0.23 -0.04 1.89 1.76 1rrmB1 ILE 177 HG12 -0.35 0.03 -0.06 -0.04 1.49 1.08 1rrmB1 ILE 177 HG13 -0.08 -0.02 -0.17 -0.04 1.21 0.90 1rrmB1 ILE 177 HG23 0.09 0.00 -0.13 -0.04 0.93 0.85 1rrmB1 ILE 177 HD13 -1.01 -0.02 -0.23 -0.04 0.88 -0.41 1rrmB1 ASP 178 H 0.05 0.39 0.03 -0.55 8.40 8.32 1rrmB1 ASP 178 HA 0.06 0.21 0.77 -0.75 4.63 4.92 1rrmB1 ASP 178 HB2 0.05 -0.03 -0.12 -0.04 2.71 2.58 1rrmB1 ASP 178 HB3 0.02 0.16 0.12 -0.04 2.70 2.96 1rrmB1 ALA 179 H 0.05 0.12 -0.05 -0.55 8.40 7.97 1rrmB1 ALA 179 HA 0.04 0.18 0.30 -0.75 4.34 4.10 1rrmB1 ALA 179 HB3 0.04 0.01 -0.03 -0.04 1.41 1.39 1rrmB1 ASP 180 H 0.02 -0.16 -0.41 -0.55 8.40 7.31 1rrmB1 ASP 180 HA 0.01 0.13 0.18 -0.75 4.63 4.20 1rrmB1 ASP 180 HB2 -0.01 -0.08 0.05 -0.04 2.71 2.63 1rrmB1 ASP 180 HB3 -0.01 0.08 0.07 -0.04 2.70 2.80 1rrmB1 ASP 183 HA 0.01 -0.03 0.26 -0.75 4.63 4.11 1rrmB1 ASP 183 HB2 0.00 0.00 -0.26 -0.04 2.71 2.42 1rrmB1 ASP 183 HB3 0.00 -0.03 -0.06 -0.04 2.70 2.57 1rrmB1 GLY 184 H 0.00 0.22 0.18 -0.55 8.43 8.29 1rrmB1 GLY 184 HA2 -0.00 0.09 0.35 -0.51 4.01 3.95 1rrmB1 GLY 184 HA3 -0.00 -0.02 0.28 -0.51 4.01 3.76 1rrmB1 PRO 186 HA -0.00 0.11 0.12 -0.51 4.44 4.16 1rrmB1 PRO 186 HB2 0.00 -0.24 0.10 -0.04 2.28 2.10 1rrmB1 PRO 186 HB3 -0.00 0.05 0.15 -0.04 2.02 2.19 1rrmB1 PRO 186 HG2 0.00 -0.06 0.10 -0.04 2.03 2.04 1rrmB1 PRO 186 HG3 -0.00 0.10 0.30 -0.04 2.03 2.39 1rrmB1 PRO 186 HD2 0.00 -0.16 -0.03 -0.04 3.68 3.46 1rrmB1 PRO 186 HD3 0.00 0.12 -1.19 -0.04 3.65 2.54 1rrmB1 PRO 187 HA -0.00 0.12 0.51 -0.51 4.44 4.56 1rrmB1 PRO 187 HB2 -0.01 -0.05 0.12 -0.04 2.28 2.31 1rrmB1 PRO 187 HB3 -0.00 0.24 0.17 -0.04 2.02 2.39 1rrmB1 PRO 187 HG2 -0.00 0.03 0.12 -0.04 2.03 2.13 1rrmB1 PRO 187 HG3 -0.00 0.18 0.13 -0.04 2.03 2.29 1rrmB1 PRO 187 HD2 -0.00 0.05 0.21 -0.04 3.68 3.90 1rrmB1 PRO 187 HD3 -0.00 0.17 0.15 -0.04 3.65 3.92 1rrmB1 ALA 188 H -0.00 0.11 -0.18 -0.55 8.40 7.78 1rrmB1 ALA 188 HA -0.01 0.22 0.45 -0.75 4.34 4.24 1rrmB1 ALA 188 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1rrmB1 LEU 189 H 0.00 0.31 -0.24 -0.55 8.37 7.89 1rrmB1 LEU 189 HA 0.01 -0.03 0.53 -0.75 4.35 4.10 1rrmB1 LEU 189 HB2 0.01 0.00 0.14 -0.04 1.64 1.75 1rrmB1 LEU 189 HB3 0.01 0.18 0.08 -0.04 1.64 1.86 1rrmB1 LEU 189 HG 0.02 -0.13 0.03 -0.04 1.64 1.51 1rrmB1 LEU 189 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1rrmB1 LEU 189 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1rrmB1 LYS 190 H 0.00 0.56 -0.02 -0.55 8.42 8.41 1rrmB1 LYS 190 HA 0.01 -0.07 0.40 -0.75 4.32 3.91 1rrmB1 LYS 190 HB2 0.00 0.19 0.16 -0.04 1.87 2.18 1rrmB1 LYS 190 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.68 1rrmB1 LYS 190 HG2 0.01 -0.08 -0.01 -0.04 1.46 1.34 1rrmB1 LYS 190 HG3 0.01 0.09 -0.04 -0.04 1.46 1.48 1rrmB1 LYS 190 HD2 0.00 0.05 -0.05 -0.04 1.69 1.66 1rrmB1 LYS 190 HD3 0.01 -0.05 -0.22 -0.04 1.68 1.38 1rrmB1 LYS 190 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.87 1rrmB1 LYS 190 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.85 1rrmB1 ALA 191 H -0.01 0.47 -0.26 -0.55 8.40 8.06 1rrmB1 ALA 191 HA -0.02 0.04 0.41 -0.75 4.34 4.03 1rrmB1 ALA 191 HB3 -0.02 0.04 0.10 -0.04 1.41 1.50 1rrmB1 ALA 192 H -0.01 0.51 -0.07 -0.55 8.40 8.29 1rrmB1 ALA 192 HA -0.04 0.13 0.30 -0.75 4.34 3.98 1rrmB1 ALA 192 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.37 1rrmB1 THR 193 H 0.00 0.73 -0.04 -0.55 8.28 8.42 1rrmB1 THR 193 HA 0.01 -0.08 0.44 -0.75 4.39 4.00 1rrmB1 THR 193 HB 0.05 -0.22 -0.20 -0.04 4.32 3.91 1rrmB1 THR 193 HG23 0.04 -0.01 0.03 -0.04 1.22 1.24 1rrmB1 GLY 194 H -0.01 0.41 -0.45 -0.55 8.43 7.83 1rrmB1 GLY 194 HA2 0.00 0.17 0.58 -0.51 4.01 4.25 1rrmB1 GLY 194 HA3 -0.01 0.15 0.36 -0.51 4.01 4.00 1rrmB1 VAL 195 H -0.05 0.56 -0.09 -0.55 8.24 8.11 1rrmB1 VAL 195 HA -0.08 0.05 0.50 -0.75 4.13 3.86 1rrmB1 VAL 195 HB -0.09 0.09 0.10 -0.04 2.12 2.18 1rrmB1 VAL 195 HG13 -0.11 -0.02 -0.06 -0.04 0.97 0.74 1rrmB1 VAL 195 HG23 -0.06 0.06 -0.01 -0.04 0.95 0.90 1rrmB1 ASP 196 H -0.10 0.35 -0.32 -0.55 8.40 7.78 1rrmB1 ASP 196 HA -0.28 0.01 0.40 -0.75 4.63 4.01 1rrmB1 ASP 196 HB2 -0.13 -0.10 0.07 -0.04 2.71 2.52 1rrmB1 ASP 196 HB3 -0.07 0.13 0.14 -0.04 2.70 2.86 1rrmB1 ALA 197 H -0.10 0.45 -0.19 -0.55 8.40 8.02 1rrmB1 ALA 197 HA -0.06 0.11 0.43 -0.75 4.34 4.06 1rrmB1 ALA 197 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 1rrmB1 LEU 198 H -0.08 0.47 -0.16 -0.55 8.37 8.06 1rrmB1 LEU 198 HA -0.03 0.02 0.37 -0.75 4.35 3.95 1rrmB1 LEU 198 HB2 -0.05 0.04 0.07 -0.04 1.64 1.66 1rrmB1 LEU 198 HB3 -0.08 0.08 0.12 -0.04 1.64 1.71 1rrmB1 LEU 198 HG -0.09 -0.04 -0.20 -0.04 1.64 1.27 1rrmB1 LEU 198 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.85 1rrmB1 LEU 198 HD23 -0.08 0.01 -0.06 -0.04 0.89 0.72 1rrmB1 THR 199 H -0.14 0.62 -0.31 -0.55 8.28 7.89 1rrmB1 THR 199 HA -0.08 0.00 0.37 -0.75 4.39 3.92 1rrmB1 THR 199 HB -0.13 0.15 0.12 -0.04 4.32 4.42 1rrmB1 THR 199 HG23 0.01 -0.04 -0.12 -0.04 1.22 1.03 1rrmB1 HIS 200 H -0.22 0.57 -0.19 -0.55 8.41 8.02 1rrmB1 HIS 200 HA -0.51 -0.07 0.35 -0.75 4.63 3.64 1rrmB1 HIS 200 HB2 -0.08 0.22 0.14 -0.04 3.26 3.51 1rrmB1 HIS 200 HB3 -0.46 -0.02 -0.13 -0.04 3.20 2.55 1rrmB1 HIS 200 HD2 0.14 0.04 -0.07 -0.04 6.97 7.03 1rrmB1 HIS 200 HE1 0.43 -0.13 -0.08 -0.04 7.75 7.92 1rrmB1 ALA 201 H 0.04 0.51 -0.21 -0.55 8.40 8.19 1rrmB1 ALA 201 HA 0.09 0.06 0.43 -0.75 4.34 4.16 1rrmB1 ALA 201 HB3 0.05 0.04 0.06 -0.04 1.41 1.53 1rrmB1 ILE 202 H -0.06 0.63 -0.11 -0.55 8.25 8.17 1rrmB1 ILE 202 HA -0.00 0.05 0.45 -0.75 4.18 3.92 1rrmB1 ILE 202 HB -0.07 0.03 0.11 -0.04 1.89 1.92 1rrmB1 ILE 202 HG12 -0.08 -0.05 -0.04 -0.04 1.49 1.29 1rrmB1 ILE 202 HG13 -0.07 0.13 0.03 -0.04 1.21 1.26 1rrmB1 ILE 202 HG23 -0.06 -0.02 -0.20 -0.04 0.93 0.61 1rrmB1 ILE 202 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.60 1rrmB1 GLU 203 H -0.06 0.74 -0.01 -0.55 8.60 8.72 1rrmB1 GLU 203 HA -0.00 0.01 0.31 -0.75 4.29 3.85 1rrmB1 GLU 203 HB2 -0.10 0.14 0.08 -0.04 2.09 2.16 1rrmB1 GLU 203 HB3 -0.04 -0.16 -0.19 -0.04 1.99 1.56 1rrmB1 GLU 203 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 1rrmB1 GLU 203 HG3 0.00 0.21 0.02 -0.04 2.34 2.54 1rrmB1 GLY 204 H -0.21 0.54 -0.24 -0.55 8.43 7.97 1rrmB1 GLY 204 HA2 -0.07 0.26 0.47 -0.51 4.01 4.16 1rrmB1 GLY 204 HA3 -0.65 0.04 0.30 -0.51 4.01 3.20 1rrmB1 TYR 205 H -0.15 0.39 -0.37 -0.55 8.29 7.61 1rrmB1 TYR 205 HA 0.04 -0.03 0.38 -0.75 4.56 4.20 1rrmB1 TYR 205 HB2 -0.04 0.17 0.12 -0.04 3.06 3.27 1rrmB1 TYR 205 HB3 -0.02 0.08 0.08 -0.04 2.98 3.08 1rrmB1 TYR 205 HD2 0.08 0.01 0.00 -0.04 7.15 7.21 1rrmB1 TYR 205 HE2 0.04 -0.01 0.04 -0.04 6.85 6.89 1rrmB1 ILE 206 H 0.05 0.33 -0.30 -0.55 8.25 7.78 1rrmB1 ILE 206 HA -0.07 0.16 0.86 -0.75 4.18 4.37 1rrmB1 ILE 206 HB 0.05 -0.04 0.10 -0.04 1.89 1.97 1rrmB1 ILE 206 HG12 0.08 0.25 0.05 -0.04 1.49 1.82 1rrmB1 ILE 206 HG13 0.05 0.06 -0.24 -0.04 1.21 1.04 1rrmB1 ILE 206 HG23 0.19 -0.02 -0.12 -0.04 0.93 0.94 1rrmB1 ILE 206 HD13 0.17 -0.06 -0.12 -0.04 0.88 0.83 1rrmB1 THR 207 H 0.01 0.21 -0.35 -0.55 8.28 7.61 1rrmB1 THR 207 HA 0.02 0.13 0.42 -0.75 4.39 4.21 1rrmB1 THR 207 HB 0.02 0.19 -0.05 -0.04 4.32 4.45 1rrmB1 THR 207 HG23 0.09 -0.02 -0.28 -0.04 1.22 0.97 1rrmB1 ARG 208 H 0.03 0.61 0.26 -0.55 8.46 8.81 1rrmB1 ARG 208 HA 0.03 0.04 0.40 -0.75 4.34 4.06 1rrmB1 ARG 208 HB2 0.03 -0.04 0.16 -0.04 1.90 2.01 1rrmB1 ARG 208 HB3 0.03 -0.07 0.01 -0.04 1.80 1.72 1rrmB1 ARG 208 HG2 0.02 -0.08 0.05 -0.04 1.67 1.62 1rrmB1 ARG 208 HG3 0.01 0.16 -0.23 -0.04 1.67 1.57 1rrmB1 ARG 208 HD2 0.01 0.18 0.08 -0.04 3.22 3.45 1rrmB1 ARG 208 HD3 0.01 -0.15 0.02 -0.04 3.22 3.06 1rrmB1 GLY 209 H 0.07 0.13 -0.22 -0.55 8.43 7.86 1rrmB1 GLY 209 HA2 0.07 0.06 0.50 -0.51 4.01 4.12 1rrmB1 GLY 209 HA3 0.09 0.05 0.33 -0.51 4.01 3.97 1rrmB1 ALA 210 H 0.10 0.51 -0.51 -0.55 8.40 7.95 1rrmB1 ALA 210 HA 0.20 -0.07 0.31 -0.75 4.34 4.02 1rrmB1 ALA 210 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 1rrmB1 TRP 211 H 0.07 0.09 0.22 -0.55 7.97 7.81 1rrmB1 TRP 211 HA 0.01 0.20 0.63 -0.75 4.62 4.70 1rrmB1 TRP 211 HB2 0.01 -0.17 0.20 -0.04 3.23 3.23 1rrmB1 TRP 211 HB3 0.01 0.27 -0.04 -0.04 3.23 3.42 1rrmB1 TRP 211 HD1 0.02 0.29 0.01 -0.04 7.22 7.50 1rrmB1 TRP 211 HE1 -0.00 0.20 -0.05 -0.04 10.20 10.30 1rrmB1 TRP 211 HE3 0.00 -0.03 0.07 -0.04 7.59 7.59 1rrmB1 TRP 211 HZ2 -0.02 0.14 -0.09 -0.04 7.44 7.43 1rrmB1 TRP 211 HZ3 -0.00 0.01 0.04 -0.04 7.13 7.14 1rrmB1 TRP 211 HH2 -0.01 0.05 -0.00 -0.04 7.19 7.19 1rrmB1 ALA 212 H 0.33 0.19 0.15 -0.55 8.40 8.52 1rrmB1 ALA 212 HA -0.04 0.07 0.34 -0.75 4.34 3.96 1rrmB1 ALA 212 HB3 0.09 0.02 0.12 -0.04 1.41 1.60 1rrmB1 LEU 213 H -1.37 0.13 -0.09 -0.55 8.37 6.49 1rrmB1 LEU 213 HA -0.41 0.06 0.43 -0.75 4.35 3.68 1rrmB1 LEU 213 HB2 -0.78 -0.02 0.09 -0.04 1.64 0.89 1rrmB1 LEU 213 HB3 -1.92 0.05 0.06 -0.04 1.64 -0.21 1rrmB1 LEU 213 HG -0.37 0.07 -0.20 -0.04 1.64 1.10 1rrmB1 LEU 213 HD13 -0.18 -0.02 0.04 -0.04 0.93 0.73 1rrmB1 LEU 213 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 1rrmB1 THR 214 H -1.18 0.13 -0.11 -0.55 8.28 6.58 1rrmB1 THR 214 HA -0.40 0.13 0.52 -0.75 4.39 3.88 1rrmB1 THR 214 HB -0.15 0.04 0.01 -0.04 4.32 4.18 1rrmB1 THR 214 HG23 -0.26 0.02 -0.01 -0.04 1.22 0.93 1rrmB1 ASP 215 H -0.20 0.51 -0.15 -0.55 8.40 8.01 1rrmB1 ASP 215 HA 0.35 0.09 0.42 -0.75 4.63 4.74 1rrmB1 ASP 215 HB2 -0.01 0.09 0.08 -0.04 2.71 2.82 1rrmB1 ASP 215 HB3 0.18 -0.08 -0.04 -0.04 2.70 2.72 1rrmB1 ALA 216 H -0.12 0.44 -0.16 -0.55 8.40 8.01 1rrmB1 ALA 216 HA -0.02 -0.02 0.40 -0.75 4.34 3.95 1rrmB1 ALA 216 HB3 -0.09 0.03 0.10 -0.04 1.41 1.40 1rrmB1 LEU 217 H -0.18 0.43 -0.15 -0.55 8.37 7.92 1rrmB1 LEU 217 HA -0.10 -0.02 0.46 -0.75 4.35 3.93 1rrmB1 LEU 217 HB2 -0.34 0.07 0.23 -0.04 1.64 1.56 1rrmB1 LEU 217 HB3 -0.18 0.16 0.07 -0.04 1.64 1.65 1rrmB1 LEU 217 HG -0.19 0.08 0.11 -0.04 1.64 1.60 1rrmB1 LEU 217 HD13 -0.20 0.00 -0.02 -0.04 0.93 0.68 1rrmB1 LEU 217 HD23 -0.09 -0.03 0.00 -0.04 0.89 0.73 1rrmB1 HIS 218 H -0.13 0.76 -0.02 -0.55 8.41 8.48 1rrmB1 HIS 218 HA -0.00 0.00 0.40 -0.75 4.63 4.28 1rrmB1 HIS 218 HB2 0.16 0.07 0.15 -0.04 3.26 3.60 1rrmB1 HIS 218 HB3 0.03 0.05 0.04 -0.04 3.20 3.28 1rrmB1 HIS 218 HD2 0.11 -0.11 0.08 -0.04 6.97 7.00 1rrmB1 HIS 218 HE1 0.10 0.06 -0.33 -0.04 7.75 7.53 1rrmB1 ILE 219 H -0.07 0.65 -0.10 -0.55 8.25 8.18 1rrmB1 ILE 219 HA -0.37 0.04 0.45 -0.75 4.18 3.54 1rrmB1 ILE 219 HB -0.49 0.05 0.09 -0.04 1.89 1.50 1rrmB1 ILE 219 HG12 -0.11 -0.05 -0.04 -0.04 1.49 1.25 1rrmB1 ILE 219 HG13 -0.14 -0.02 -0.03 -0.04 1.21 0.98 1rrmB1 ILE 219 HG23 -0.04 0.03 -0.03 -0.04 0.93 0.85 1rrmB1 ILE 219 HD13 -0.42 0.02 -0.11 -0.04 0.88 0.33 1rrmB1 LYS 220 H -0.06 0.43 -0.33 -0.55 8.42 7.91 1rrmB1 LYS 220 HA -0.05 0.01 0.50 -0.75 4.32 4.03 1rrmB1 LYS 220 HB2 -0.05 0.02 0.12 -0.04 1.87 1.92 1rrmB1 LYS 220 HB3 -0.04 0.20 0.18 -0.04 1.79 2.09 1rrmB1 LYS 220 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.35 1rrmB1 LYS 220 HG3 -0.03 -0.02 -0.19 -0.04 1.46 1.18 1rrmB1 LYS 220 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.57 1rrmB1 LYS 220 HD3 -0.03 -0.04 0.13 -0.04 1.68 1.69 1rrmB1 LYS 220 HE2 -0.04 0.04 0.02 -0.04 2.99 2.97 1rrmB1 LYS 220 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.90 1rrmB1 ALA 221 H -0.01 0.61 -0.10 -0.55 8.40 8.34 1rrmB1 ALA 221 HA 0.02 -0.06 0.42 -0.75 4.34 3.96 1rrmB1 ALA 221 HB3 0.07 0.05 0.02 -0.04 1.41 1.52 1rrmB1 ILE 222 H -0.05 0.61 -0.17 -0.55 8.25 8.09 1rrmB1 ILE 222 HA -0.04 -0.04 0.38 -0.75 4.18 3.73 1rrmB1 ILE 222 HB -0.14 0.11 0.12 -0.04 1.89 1.94 1rrmB1 ILE 222 HG12 -0.07 -0.08 -0.05 -0.04 1.49 1.25 1rrmB1 ILE 222 HG13 -0.08 0.23 0.02 -0.04 1.21 1.35 1rrmB1 ILE 222 HG23 -0.09 -0.01 -0.09 -0.04 0.93 0.70 1rrmB1 ILE 222 HD13 -0.23 -0.01 -0.18 -0.04 0.88 0.43 1rrmB1 GLU 223 H -0.06 0.42 -0.25 -0.55 8.60 8.17 1rrmB1 GLU 223 HA -0.04 0.21 0.45 -0.75 4.29 4.16 1rrmB1 GLU 223 HB2 -0.05 0.02 0.16 -0.04 2.09 2.19 1rrmB1 GLU 223 HB3 -0.04 0.09 0.22 -0.04 1.99 2.22 1rrmB1 GLU 223 HG2 -0.02 -0.05 -0.21 -0.04 2.34 2.01 1rrmB1 GLU 223 HG3 -0.03 0.08 0.05 -0.04 2.34 2.41 1rrmB1 ILE 224 H -0.02 0.60 -0.09 -0.55 8.25 8.19 1rrmB1 ILE 224 HA -0.01 -0.00 0.43 -0.75 4.18 3.85 1rrmB1 ILE 224 HB 0.01 0.08 0.20 -0.04 1.89 2.14 1rrmB1 ILE 224 HG12 -0.01 -0.08 0.04 -0.04 1.49 1.40 1rrmB1 ILE 224 HG13 -0.01 0.25 0.10 -0.04 1.21 1.50 1rrmB1 ILE 224 HG23 0.01 -0.05 -0.04 -0.04 0.93 0.82 1rrmB1 ILE 224 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.73 1rrmB1 ILE 225 H -0.00 0.74 -0.04 -0.55 8.25 8.40 1rrmB1 ILE 225 HA 0.01 -0.04 0.39 -0.75 4.18 3.78 1rrmB1 ILE 225 HB -0.01 0.12 0.12 -0.04 1.89 2.08 1rrmB1 ILE 225 HG12 0.03 -0.11 -0.13 -0.04 1.49 1.24 1rrmB1 ILE 225 HG13 0.03 0.07 -0.00 -0.04 1.21 1.26 1rrmB1 ILE 225 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.71 1rrmB1 ILE 225 HD13 0.04 -0.02 -0.39 -0.04 0.88 0.47 1rrmB1 ALA 226 H -0.03 0.79 0.01 -0.55 8.40 8.63 1rrmB1 ALA 226 HA -0.03 -0.08 0.39 -0.75 4.34 3.87 1rrmB1 ALA 226 HB3 -0.04 0.04 0.07 -0.04 1.41 1.45 1rrmB1 GLY 227 H -0.02 0.40 -0.44 -0.55 8.43 7.83 1rrmB1 GLY 227 HA2 -0.01 0.08 0.62 -0.51 4.01 4.19 1rrmB1 GLY 227 HA3 -0.01 0.06 0.36 -0.51 4.01 3.90 1rrmB1 ALA 228 H -0.01 0.41 -0.11 -0.55 8.40 8.15 1rrmB1 ALA 228 HA -0.00 0.12 1.07 -0.75 4.34 4.77 1rrmB1 ALA 228 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1rrmB1 LEU 229 H -0.01 0.67 0.12 -0.55 8.37 8.61 1rrmB1 LEU 229 HA -0.00 0.02 0.33 -0.75 4.35 3.95 1rrmB1 LEU 229 HB2 -0.01 0.13 0.11 -0.04 1.64 1.83 1rrmB1 LEU 229 HB3 -0.02 0.03 0.07 -0.04 1.64 1.68 1rrmB1 LEU 229 HG -0.01 -0.02 -0.19 -0.04 1.64 1.37 1rrmB1 LEU 229 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1rrmB1 LEU 229 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.73 1rrmB1 ARG 230 H -0.01 0.25 -0.16 -0.55 8.46 7.99 1rrmB1 ARG 230 HA -0.01 0.10 0.35 -0.75 4.34 4.02 1rrmB1 ARG 230 HB2 -0.01 0.01 0.04 -0.04 1.90 1.90 1rrmB1 ARG 230 HB3 -0.01 0.01 -0.03 -0.04 1.80 1.73 1rrmB1 ARG 230 HG2 -0.01 0.03 -0.04 -0.04 1.67 1.61 1rrmB1 ARG 230 HG3 -0.01 0.03 0.03 -0.04 1.67 1.68 1rrmB1 ARG 230 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1rrmB1 ARG 230 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1rrmB1 GLY 231 H -0.00 0.19 -0.28 -0.55 8.43 7.79 1rrmB1 GLY 231 HA2 -0.00 0.05 0.40 -0.51 4.01 3.95 1rrmB1 GLY 231 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 1rrmB1 SER 232 H 0.00 0.59 -0.18 -0.55 8.46 8.32 1rrmB1 SER 232 HA 0.01 0.04 0.44 -0.75 4.49 4.23 1rrmB1 SER 232 HB2 0.01 0.05 -0.22 -0.04 3.95 3.75 1rrmB1 SER 232 HB3 0.01 0.09 0.04 -0.04 3.93 4.03 1rrmB1 VAL 233 H -0.00 0.66 -0.03 -0.55 8.24 8.32 1rrmB1 VAL 233 HA -0.00 -0.03 0.44 -0.75 4.13 3.79 1rrmB1 VAL 233 HB -0.01 0.13 0.15 -0.04 2.12 2.35 1rrmB1 VAL 233 HG13 -0.01 -0.00 -0.02 -0.04 0.97 0.90 1rrmB1 VAL 233 HG23 -0.01 0.03 0.00 -0.04 0.95 0.93 1rrmB1 ALA 234 H -0.00 0.32 -0.45 -0.55 8.40 7.71 1rrmB1 ALA 234 HA -0.00 0.04 0.45 -0.75 4.34 4.07 1rrmB1 ALA 234 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 1rrmB1 GLY 235 H 0.00 0.38 -0.52 -0.55 8.43 7.75 1rrmB1 GLY 235 HA2 0.00 0.08 0.27 -0.51 4.01 3.85 1rrmB1 GLY 235 HA3 0.00 0.11 0.81 -0.51 4.01 4.42 1rrmB1 ASP 236 H 0.00 0.58 0.12 -0.55 8.40 8.55 1rrmB1 ASP 236 HA 0.00 0.02 0.48 -0.75 4.63 4.37 1rrmB1 ASP 236 HB2 0.00 0.11 0.10 -0.04 2.71 2.89 1rrmB1 ASP 236 HB3 0.00 -0.04 -0.05 -0.04 2.70 2.57 1rrmB1 LYS 237 H 0.00 0.00 0.23 -0.55 8.42 8.10 1rrmB1 LYS 237 HA 0.01 0.19 0.41 -0.75 4.32 4.17 1rrmB1 LYS 237 HB2 0.01 -0.06 0.19 -0.04 1.87 1.97 1rrmB1 LYS 237 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 1rrmB1 LYS 237 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1rrmB1 LYS 237 HG3 0.01 0.14 0.06 -0.04 1.46 1.62 1rrmB1 LYS 237 HD2 0.00 -0.05 0.06 -0.04 1.69 1.66 1rrmB1 LYS 237 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 1rrmB1 LYS 237 HE2 0.00 -0.01 0.06 -0.04 2.99 3.00 1rrmB1 LYS 237 HE3 0.00 0.20 0.11 -0.04 2.99 3.26 1rrmB1 ASP 238 H 0.01 0.12 -0.02 -0.55 8.40 7.95 1rrmB1 ASP 238 HA 0.01 0.08 0.45 -0.75 4.63 4.42 1rrmB1 ASP 238 HB2 0.01 0.01 0.05 -0.04 2.71 2.74 1rrmB1 ASP 238 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 1rrmB1 ALA 239 H 0.01 0.08 -0.38 -0.55 8.40 7.56 1rrmB1 ALA 239 HA 0.01 0.07 0.42 -0.75 4.34 4.09 1rrmB1 ALA 239 HB3 0.01 0.10 -0.04 -0.04 1.41 1.44 1rrmB1 GLY 240 H 0.01 0.33 -0.34 -0.55 8.43 7.89 1rrmB1 GLY 240 HA2 0.02 0.04 0.40 -0.51 4.01 3.96 1rrmB1 GLY 240 HA3 0.02 0.09 0.29 -0.51 4.01 3.90 1rrmB1 GLU 241 H 0.02 0.26 -0.23 -0.55 8.60 8.10 1rrmB1 GLU 241 HA 0.05 -0.04 0.49 -0.75 4.29 4.04 1rrmB1 GLU 241 HB2 0.03 -0.04 0.12 -0.04 2.09 2.16 1rrmB1 GLU 241 HB3 0.03 0.14 0.14 -0.04 1.99 2.26 1rrmB1 GLU 241 HG2 0.04 0.06 -0.13 -0.04 2.34 2.28 1rrmB1 GLU 241 HG3 0.05 -0.12 0.08 -0.04 2.34 2.32 1rrmB1 GLU 242 H 0.02 0.43 -0.21 -0.55 8.60 8.29 1rrmB1 GLU 242 HA 0.02 -0.03 0.29 -0.75 4.29 3.82 1rrmB1 GLU 242 HB2 0.01 0.17 0.20 -0.04 2.09 2.43 1rrmB1 GLU 242 HB3 0.01 -0.00 0.12 -0.04 1.99 2.08 1rrmB1 GLU 242 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 1rrmB1 GLU 242 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 1rrmB1 ALA 244 HA 0.10 -0.14 0.25 -0.75 4.34 3.80 1rrmB1 ALA 244 HB3 0.08 0.03 -0.03 -0.04 1.41 1.46 1rrmB1 LEU 245 H 0.08 0.53 -0.89 -0.55 8.37 7.55 1rrmB1 LEU 245 HA 0.18 0.01 0.54 -0.75 4.35 4.32 1rrmB1 LEU 245 HB2 0.04 -0.03 0.06 -0.04 1.64 1.67 1rrmB1 LEU 245 HB3 0.04 0.15 0.16 -0.04 1.64 1.94 1rrmB1 LEU 245 HG -0.00 -0.00 -0.23 -0.04 1.64 1.37 1rrmB1 LEU 245 HD13 -0.19 -0.02 0.01 -0.04 0.93 0.68 1rrmB1 LEU 245 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.74 1rrmB1 GLY 246 H 0.07 0.80 0.32 -0.55 8.43 9.07 1rrmB1 GLY 246 HA2 0.06 0.04 0.39 -0.51 4.01 3.99 1rrmB1 GLY 246 HA3 0.06 0.10 0.27 -0.51 4.01 3.92 1rrmB1 GLN 247 H 0.12 0.20 -0.35 -0.55 8.47 7.89 1rrmB1 GLN 247 HA 0.15 0.11 0.29 -0.75 4.36 4.16 1rrmB1 GLN 247 HB2 0.16 -0.13 -0.22 -0.04 2.15 1.92 1rrmB1 GLN 247 HB3 0.11 0.14 -0.23 -0.04 2.02 2.00 1rrmB1 GLN 247 HG2 0.12 -0.09 -0.07 -0.04 2.40 2.32 1rrmB1 GLN 247 HG3 0.16 0.20 -0.10 -0.04 2.39 2.61 1rrmB1 GLN 247 HE21 0.24 -0.14 -0.04 -0.04 6.97 6.99 1rrmB1 GLN 247 HE22 0.22 0.54 0.08 -0.04 7.69 8.49 1rrmB1 TYR 248 H 0.28 0.33 -0.43 -0.55 8.29 7.91 1rrmB1 TYR 248 HA 0.12 -0.07 0.45 -0.75 4.56 4.30 1rrmB1 TYR 248 HB2 0.17 0.00 0.11 -0.04 3.06 3.29 1rrmB1 TYR 248 HB3 0.20 0.17 0.17 -0.04 2.98 3.48 1rrmB1 TYR 248 HD2 0.12 -0.03 -0.19 -0.04 7.15 7.00 1rrmB1 TYR 248 HE2 0.09 0.02 -0.14 -0.04 6.85 6.78 1rrmB1 VAL 249 H 0.23 0.59 -0.01 -0.55 8.24 8.51 1rrmB1 VAL 249 HA 0.08 0.04 0.35 -0.75 4.13 3.85 1rrmB1 VAL 249 HB 0.07 0.05 0.10 -0.04 2.12 2.30 1rrmB1 VAL 249 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.85 1rrmB1 VAL 249 HG23 0.06 0.03 -0.00 -0.04 0.95 0.99 1rrmB1 ALA 250 H 0.13 0.35 -0.40 -0.55 8.40 7.94 1rrmB1 ALA 250 HA 0.23 0.00 0.32 -0.75 4.34 4.14 1rrmB1 ALA 250 HB3 0.26 0.01 -0.00 -0.04 1.41 1.64 1rrmB1 GLY 251 H 0.08 0.24 -0.39 -0.55 8.43 7.82 1rrmB1 GLY 251 HA2 -0.56 -0.09 0.14 -0.51 4.01 2.99 1rrmB1 GLY 251 HA3 -0.24 -0.02 0.21 -0.51 4.01 3.45 1rrmB1 GLY 253 HA2 -0.25 -0.10 0.37 -0.51 4.01 3.52 1rrmB1 GLY 253 HA3 -0.72 -0.01 0.28 -0.51 4.01 3.05 1rrmB1 PHE 254 H 0.49 0.58 -0.09 -0.55 8.34 8.77 1rrmB1 PHE 254 HA 0.18 0.04 0.35 -0.75 4.62 4.44 1rrmB1 PHE 254 HB2 -0.02 0.04 0.02 -0.04 3.15 3.15 1rrmB1 PHE 254 HB3 0.17 0.11 0.05 -0.04 3.06 3.35 1rrmB1 PHE 254 HD2 -0.04 0.08 -0.44 -0.04 7.28 6.84 1rrmB1 PHE 254 HE2 -0.23 -0.06 -0.19 -0.04 7.38 6.87 1rrmB1 PHE 254 HZ -0.49 0.07 -0.06 -0.04 7.32 6.80 1rrmB1 SER 255 H -0.66 0.53 -0.20 -0.55 8.46 7.59 1rrmB1 SER 255 HA -0.32 -0.11 0.41 -0.75 4.49 3.72 1rrmB1 SER 255 HB2 -0.55 -0.12 0.18 -0.04 3.95 3.42 1rrmB1 SER 255 HB3 -0.32 0.32 0.17 -0.04 3.93 4.05 1rrmB1 ASN 256 H -0.06 0.39 -0.25 -0.55 8.53 8.06 1rrmB1 ASN 256 HA 0.02 0.12 0.78 -0.75 4.76 4.93 1rrmB1 ASN 256 HB2 0.06 0.03 0.11 -0.04 2.88 3.04 1rrmB1 ASN 256 HB3 0.13 0.12 0.25 -0.04 2.79 3.25 1rrmB1 ASN 256 HD21 -0.02 0.19 0.24 -0.04 7.03 7.39 1rrmB1 ASN 256 HD22 0.01 -0.10 0.03 -0.04 7.74 7.63 1rrmB1 VAL 257 H 0.12 0.11 -0.12 -0.55 8.24 7.80 1rrmB1 VAL 257 HA 0.14 0.20 0.91 -0.75 4.13 4.62 1rrmB1 VAL 257 HB 0.19 -0.12 -0.27 -0.04 2.12 1.87 1rrmB1 VAL 257 HG13 0.35 -0.03 -0.22 -0.04 0.97 1.02 1rrmB1 VAL 257 HG23 0.25 0.10 -0.11 -0.04 0.95 1.15 1rrmB1 GLY 258 H 0.16 0.43 0.20 -0.55 8.43 8.66 1rrmB1 GLY 258 HA2 0.11 -0.04 0.28 -0.51 4.01 3.84 1rrmB1 GLY 258 HA3 0.08 0.19 0.95 -0.51 4.01 4.72 1rrmB1 LEU 259 H 0.04 0.06 0.01 -0.55 8.37 7.94 1rrmB1 LEU 259 HA -0.04 0.24 0.57 -0.75 4.35 4.37 1rrmB1 LEU 259 HB2 -0.09 -0.03 0.10 -0.04 1.64 1.59 1rrmB1 LEU 259 HB3 -0.17 -0.15 0.12 -0.04 1.64 1.40 1rrmB1 LEU 259 HG -0.05 0.02 -0.41 -0.04 1.64 1.16 1rrmB1 LEU 259 HD13 -0.86 -0.02 -0.10 -0.04 0.93 -0.09 1rrmB1 LEU 259 HD23 -0.51 0.04 -0.02 -0.04 0.89 0.36 1rrmB1 GLY 260 H -0.01 0.04 0.07 -0.55 8.43 7.99 1rrmB1 GLY 260 HA2 0.02 0.24 0.38 -0.51 4.01 4.14 1rrmB1 GLY 260 HA3 0.01 0.06 0.30 -0.51 4.01 3.88 1rrmB1 LEU 261 H 0.01 0.25 0.15 -0.55 8.37 8.23 1rrmB1 LEU 261 HA -0.03 0.07 0.37 -0.75 4.35 4.01 1rrmB1 LEU 261 HB2 -0.01 0.08 0.15 -0.04 1.64 1.83 1rrmB1 LEU 261 HB3 -0.02 0.03 0.06 -0.04 1.64 1.67 1rrmB1 LEU 261 HG -0.17 0.02 -0.08 -0.04 1.64 1.38 1rrmB1 LEU 261 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.81 1rrmB1 LEU 261 HD23 -0.25 0.01 -0.04 -0.04 0.89 0.56 1rrmB1 VAL 262 H -0.00 0.06 -0.27 -0.55 8.24 7.48 1rrmB1 VAL 262 HA -0.10 0.13 0.34 -0.75 4.13 3.75 1rrmB1 VAL 262 HB 0.03 -0.09 0.02 -0.04 2.12 2.04 1rrmB1 VAL 262 HG13 -0.16 0.01 -0.11 -0.04 0.97 0.68 1rrmB1 VAL 262 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.85 1rrmB1 HIS 263 H 0.13 0.02 -0.16 -0.55 8.41 7.85 1rrmB1 HIS 263 HA -0.22 0.07 0.38 -0.75 4.63 4.10 1rrmB1 HIS 263 HB2 -0.09 -0.04 0.05 -0.04 3.26 3.15 1rrmB1 HIS 263 HB3 -0.24 -0.03 -0.09 -0.04 3.20 2.80 1rrmB1 HIS 263 HD2 0.30 -0.04 -0.08 -0.04 6.97 7.11 1rrmB1 HIS 263 HE1 -0.14 0.05 -0.15 -0.04 7.75 7.47 1rrmB1 GLY 264 H -0.02 0.29 -0.37 -0.55 8.43 7.78 1rrmB1 GLY 264 HA2 0.02 -0.09 0.22 -0.51 4.01 3.64 1rrmB1 GLY 264 HA3 -0.00 0.07 0.18 -0.51 4.01 3.75 1rrmB1 ALA 266 HA 0.02 -0.10 0.21 -0.75 4.34 3.72 1rrmB1 ALA 266 HB3 -0.21 -0.01 -0.05 -0.04 1.41 1.10 1rrmB1 HIS 267 H -0.06 0.64 -0.43 -0.55 8.41 8.01 1rrmB1 HIS 267 HA 0.09 -0.07 0.37 -0.75 4.63 4.28 1rrmB1 HIS 267 HB2 0.07 0.20 0.10 -0.04 3.26 3.60 1rrmB1 HIS 267 HB3 0.06 -0.08 0.00 -0.04 3.20 3.14 1rrmB1 HIS 267 HD2 0.12 -0.08 -0.12 -0.04 6.97 6.84 1rrmB1 HIS 267 HE1 0.13 -0.05 -0.12 -0.04 7.75 7.66 1rrmB1 PRO 268 HA 0.09 0.02 0.52 -0.51 4.44 4.55 1rrmB1 PRO 268 HB2 -0.07 0.00 0.02 -0.04 2.28 2.19 1rrmB1 PRO 268 HB3 -0.15 0.02 0.14 -0.04 2.02 1.99 1rrmB1 PRO 268 HG2 0.09 0.13 0.05 -0.04 2.03 2.26 1rrmB1 PRO 268 HG3 0.08 0.00 -0.05 -0.04 2.03 2.03 1rrmB1 PRO 268 HD2 0.12 0.15 0.39 -0.04 3.68 4.30 1rrmB1 PRO 268 HD3 0.15 0.22 0.28 -0.04 3.65 4.26 1rrmB1 LEU 269 H 0.10 0.31 -0.42 -0.55 8.37 7.82 1rrmB1 LEU 269 HA 0.11 0.02 0.40 -0.75 4.35 4.13 1rrmB1 LEU 269 HB2 0.14 0.25 0.05 -0.04 1.64 2.04 1rrmB1 LEU 269 HB3 0.21 -0.04 -0.05 -0.04 1.64 1.73 1rrmB1 LEU 269 HG 0.20 0.02 -0.04 -0.04 1.64 1.77 1rrmB1 LEU 269 HD13 0.16 0.01 -0.04 -0.04 0.93 1.03 1rrmB1 LEU 269 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 1rrmB1 GLY 270 H 0.15 0.47 -0.17 -0.55 8.43 8.33 1rrmB1 GLY 270 HA2 0.13 0.01 0.39 -0.51 4.01 4.03 1rrmB1 GLY 270 HA3 0.13 0.05 0.25 -0.51 4.01 3.93 1rrmB1 ALA 271 H 0.12 0.43 -0.22 -0.55 8.40 8.19 1rrmB1 ALA 271 HA 0.06 0.02 0.30 -0.75 4.34 3.97 1rrmB1 ALA 271 HB3 0.16 -0.01 -0.12 -0.04 1.41 1.40 1rrmB1 PHE 272 H 0.21 0.55 -0.08 -0.55 8.34 8.47 1rrmB1 PHE 272 HA -0.23 0.09 0.54 -0.75 4.62 4.26 1rrmB1 PHE 272 HB2 -0.60 0.07 0.16 -0.04 3.15 2.74 1rrmB1 PHE 272 HB3 -1.36 -0.05 -0.04 -0.04 3.06 1.56 1rrmB1 PHE 272 HD2 -0.23 -0.04 -0.00 -0.04 7.28 6.96 1rrmB1 PHE 272 HE2 -0.07 0.03 0.04 -0.04 7.38 7.34 1rrmB1 PHE 272 HZ -0.06 -0.04 -0.04 -0.04 7.32 7.14 1rrmB1 TYR 273 H 0.06 0.49 -0.05 -0.55 8.29 8.24 1rrmB1 TYR 273 HA 0.08 0.22 0.97 -0.75 4.56 5.08 1rrmB1 TYR 273 HB2 0.08 -0.03 -0.01 -0.04 3.06 3.05 1rrmB1 TYR 273 HB3 0.07 0.04 0.09 -0.04 2.98 3.14 1rrmB1 TYR 273 HD2 0.08 0.03 -0.02 -0.04 7.15 7.20 1rrmB1 TYR 273 HE2 0.04 -0.05 -0.02 -0.04 6.85 6.78 1rrmB1 ASN 274 H 0.12 0.35 -0.10 -0.55 8.53 8.34 1rrmB1 ASN 274 HA 0.08 0.15 0.35 -0.75 4.76 4.58 1rrmB1 ASN 274 HB2 0.07 -0.03 -0.30 -0.04 2.88 2.58 1rrmB1 ASN 274 HB3 0.08 0.12 0.17 -0.04 2.79 3.12 1rrmB1 ASN 274 HD21 0.03 -0.06 0.01 -0.04 7.03 6.97 1rrmB1 ASN 274 HD22 0.04 0.01 0.03 -0.04 7.74 7.78 1rrmB1 THR 275 H 0.17 0.11 -0.32 -0.55 8.28 7.69 1rrmB1 THR 275 HA 0.08 0.15 0.29 -0.75 4.39 4.16 1rrmB1 THR 275 HB 0.13 -0.12 -0.27 -0.04 4.32 4.02 1rrmB1 THR 275 HG23 0.05 0.03 -0.11 -0.04 1.22 1.14 1rrmB1 PRO 276 HA 0.07 0.01 0.47 -0.51 4.44 4.48 1rrmB1 PRO 276 HB2 0.02 -0.13 0.10 -0.04 2.28 2.23 1rrmB1 PRO 276 HB3 0.03 -0.03 0.10 -0.04 2.02 2.09 1rrmB1 PRO 276 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 1rrmB1 PRO 276 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 1rrmB1 PRO 276 HD2 0.02 0.08 0.18 -0.04 3.68 3.92 1rrmB1 PRO 276 HD3 0.04 0.26 0.21 -0.04 3.65 4.12 1rrmB1 HIS 277 H 0.16 0.11 0.16 -0.55 8.41 8.29 1rrmB1 HIS 277 HA 0.01 0.17 0.28 -0.75 4.63 4.34 1rrmB1 HIS 277 HB2 0.06 0.04 0.11 -0.04 3.26 3.43 1rrmB1 HIS 277 HB3 0.03 -0.13 0.10 -0.04 3.20 3.16 1rrmB1 HIS 277 HD2 0.09 -0.06 -0.13 -0.04 6.97 6.82 1rrmB1 HIS 277 HE1 -0.14 0.05 -0.08 -0.04 7.75 7.54 1rrmB1 GLY 278 H 0.04 0.02 -0.20 -0.55 8.43 7.75 1rrmB1 GLY 278 HA2 -0.23 0.07 0.34 -0.51 4.01 3.68 1rrmB1 GLY 278 HA3 -0.07 0.12 0.11 -0.51 4.01 3.67 1rrmB1 VAL 279 H -0.03 0.11 -0.33 -0.55 8.24 7.43 1rrmB1 VAL 279 HA -0.05 0.11 0.45 -0.75 4.13 3.89 1rrmB1 VAL 279 HB -0.01 0.10 0.07 -0.04 2.12 2.25 1rrmB1 VAL 279 HG13 -0.03 0.03 -0.10 -0.04 0.97 0.83 1rrmB1 VAL 279 HG23 -0.02 -0.03 0.03 -0.04 0.95 0.90 1rrmB1 ALA 280 H -0.05 0.46 -0.20 -0.55 8.40 8.06 1rrmB1 ALA 280 HA -0.01 0.04 0.31 -0.75 4.34 3.92 1rrmB1 ALA 280 HB3 -0.02 0.03 -0.00 -0.04 1.41 1.38 1rrmB1 ASN 281 H -0.26 0.49 -0.15 -0.55 8.53 8.07 1rrmB1 ASN 281 HA -0.24 0.06 0.33 -0.75 4.76 4.15 1rrmB1 ASN 281 HB2 -0.35 0.02 0.04 -0.04 2.88 2.56 1rrmB1 ASN 281 HB3 -0.29 -0.01 -0.11 -0.04 2.79 2.34 1rrmB1 ASN 281 HD21 -1.65 -0.07 -0.12 -0.04 7.03 5.15 1rrmB1 ASN 281 HD22 -0.75 -0.08 -0.13 -0.04 7.74 6.73 1rrmB1 ALA 282 H -0.14 0.50 -0.29 -0.55 8.40 7.93 1rrmB1 ALA 282 HA -0.12 -0.02 0.32 -0.75 4.34 3.77 1rrmB1 ALA 282 HB3 -0.08 0.02 0.07 -0.04 1.41 1.38 1rrmB1 ILE 283 H -0.05 0.50 -0.20 -0.55 8.25 7.94 1rrmB1 ILE 283 HA 0.01 0.10 0.36 -0.75 4.18 3.90 1rrmB1 ILE 283 HB 0.01 0.01 0.03 -0.04 1.89 1.89 1rrmB1 ILE 283 HG12 -0.01 0.17 -0.21 -0.04 1.49 1.40 1rrmB1 ILE 283 HG13 -0.03 0.05 -0.02 -0.04 1.21 1.17 1rrmB1 ILE 283 HG23 0.09 0.01 -0.25 -0.04 0.93 0.74 1rrmB1 ILE 283 HD13 -0.02 -0.07 -0.33 -0.04 0.88 0.42 1rrmB1 LEU 284 H -0.04 0.43 -0.21 -0.55 8.37 8.01 1rrmB1 LEU 284 HA 0.08 0.02 0.47 -0.75 4.35 4.17 1rrmB1 LEU 284 HB2 -0.09 0.08 0.13 -0.04 1.64 1.72 1rrmB1 LEU 284 HB3 -0.08 -0.12 -0.02 -0.04 1.64 1.38 1rrmB1 LEU 284 HG 0.01 -0.00 0.00 -0.04 1.64 1.61 1rrmB1 LEU 284 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.79 1rrmB1 LEU 284 HD23 -0.10 -0.03 -0.08 -0.04 0.89 0.64 1rrmB1 LEU 285 H -0.11 0.80 -0.04 -0.55 8.37 8.48 1rrmB1 LEU 285 HA -0.10 -0.16 0.29 -0.75 4.35 3.63 1rrmB1 LEU 285 HB2 -0.14 0.02 0.06 -0.04 1.64 1.54 1rrmB1 LEU 285 HB3 -0.17 0.19 0.10 -0.04 1.64 1.71 1rrmB1 LEU 285 HG -0.19 0.03 -0.33 -0.04 1.64 1.11 1rrmB1 LEU 285 HD13 -0.10 -0.05 -0.05 -0.04 0.93 0.70 1rrmB1 LEU 285 HD23 -0.14 -0.00 -0.11 -0.04 0.89 0.60 1rrmB1 PRO 286 HA -0.38 0.03 0.45 -0.51 4.44 4.04 1rrmB1 PRO 286 HB2 -1.98 -0.01 -0.02 -0.04 2.28 0.23 1rrmB1 PRO 286 HB3 -1.06 -0.02 0.07 -0.04 2.02 0.97 1rrmB1 PRO 286 HG2 -0.79 0.03 0.01 -0.04 2.03 1.24 1rrmB1 PRO 286 HG3 -0.81 0.04 0.01 -0.04 2.03 1.22 1rrmB1 PRO 286 HD2 -0.22 0.23 -0.39 -0.04 3.68 3.25 1rrmB1 PRO 286 HD3 -0.33 0.08 0.04 -0.04 3.65 3.40 1rrmB1 HIS 287 H -0.23 0.31 -0.23 -0.55 8.41 7.72 1rrmB1 HIS 287 HA 0.06 0.02 0.50 -0.75 4.63 4.46 1rrmB1 HIS 287 HB2 -0.02 0.14 0.14 -0.04 3.26 3.48 1rrmB1 HIS 287 HB3 0.03 -0.11 0.02 -0.04 3.20 3.09 1rrmB1 HIS 287 HD2 0.06 0.31 0.14 -0.04 6.97 7.44 1rrmB1 HIS 287 HE1 0.26 0.03 -0.03 -0.04 7.75 7.96 1rrmB1 VAL 288 H 0.01 0.59 -0.10 -0.55 8.24 8.19 1rrmB1 VAL 288 HA 0.06 -0.02 0.28 -0.75 4.13 3.70 1rrmB1 VAL 288 HB -0.02 0.16 0.02 -0.04 2.12 2.23 1rrmB1 VAL 288 HG13 0.04 -0.07 -0.01 -0.04 0.97 0.89 1rrmB1 VAL 288 HG23 -0.09 0.02 -0.16 -0.04 0.95 0.69 1rrmB1 ARG 290 HA 0.17 -0.11 0.32 -0.75 4.34 3.96 1rrmB1 ARG 290 HB2 0.12 0.07 0.16 -0.04 1.90 2.21 1rrmB1 ARG 290 HB3 0.16 0.13 0.11 -0.04 1.80 2.17 1rrmB1 ARG 290 HG2 0.14 -0.03 -0.17 -0.04 1.67 1.57 1rrmB1 ARG 290 HG3 0.13 -0.08 0.03 -0.04 1.67 1.71 1rrmB1 ARG 290 HD2 0.20 0.04 -0.01 -0.04 3.22 3.41 1rrmB1 ARG 290 HD3 0.14 -0.06 -0.02 -0.04 3.22 3.23 1rrmB1 TYR 291 H 0.24 0.56 -0.95 -0.55 8.29 7.60 1rrmB1 TYR 291 HA 0.07 -0.04 0.41 -0.75 4.56 4.24 1rrmB1 TYR 291 HB2 0.04 0.01 0.06 -0.04 3.06 3.13 1rrmB1 TYR 291 HB3 0.03 0.17 0.15 -0.04 2.98 3.29 1rrmB1 TYR 291 HD2 -0.00 0.03 -0.06 -0.04 7.15 7.08 1rrmB1 TYR 291 HE2 -0.05 -0.02 -0.07 -0.04 6.85 6.67 1rrmB1 ASN 292 H 0.19 0.62 0.26 -0.55 8.53 9.06 1rrmB1 ASN 292 HA -0.14 0.07 0.58 -0.75 4.76 4.51 1rrmB1 ASN 292 HB2 0.18 0.08 -0.06 -0.04 2.88 3.04 1rrmB1 ASN 292 HB3 0.06 -0.01 -0.05 -0.04 2.79 2.75 1rrmB1 ASN 292 HD21 0.10 -0.19 0.04 -0.04 7.03 6.94 1rrmB1 ASN 292 HD22 0.12 0.04 -0.03 -0.04 7.74 7.83 1rrmB1 ALA 293 H 0.11 0.27 -0.38 -0.55 8.40 7.84 1rrmB1 ALA 293 HA -0.49 0.00 0.24 -0.75 4.34 3.34 1rrmB1 ALA 293 HB3 0.04 0.02 0.04 -0.04 1.41 1.48 1rrmB1 ASP 294 H -0.00 0.20 -0.18 -0.55 8.40 7.87 1rrmB1 ASP 294 HA -0.15 0.02 0.41 -0.75 4.63 4.16 1rrmB1 ASP 294 HB2 -0.13 0.06 0.04 -0.04 2.71 2.64 1rrmB1 ASP 294 HB3 -0.31 -0.03 0.08 -0.04 2.70 2.40 1rrmB1 PHE 295 H 0.21 0.63 -0.27 -0.55 8.34 8.36 1rrmB1 PHE 295 HA -0.09 0.09 0.79 -0.75 4.62 4.65 1rrmB1 PHE 295 HB2 -0.10 0.08 -0.00 -0.04 3.15 3.08 1rrmB1 PHE 295 HB3 -0.07 0.08 0.11 -0.04 3.06 3.14 1rrmB1 PHE 295 HD2 -0.11 0.08 0.01 -0.04 7.28 7.22 1rrmB1 PHE 295 HE2 -0.10 -0.01 0.02 -0.04 7.38 7.24 1rrmB1 PHE 295 HZ -0.08 -0.04 0.01 -0.04 7.32 7.17 1rrmB1 THR 296 H -0.15 0.34 -0.32 -0.55 8.28 7.60 1rrmB1 THR 296 HA -0.06 0.35 1.05 -0.75 4.39 4.98 1rrmB1 THR 296 HB -0.14 -0.11 0.08 -0.04 4.32 4.10 1rrmB1 THR 296 HG23 -0.10 0.07 -0.30 -0.04 1.22 0.85 1rrmB1 GLY 297 H -0.10 0.18 -0.10 -0.55 8.43 7.86 1rrmB1 GLY 297 HA2 -0.07 0.05 0.33 -0.51 4.01 3.80 1rrmB1 GLY 297 HA3 -0.06 0.02 0.40 -0.51 4.01 3.86 1rrmB1 GLU 298 H -0.03 0.17 0.22 -0.55 8.60 8.42 1rrmB1 GLU 298 HA 0.00 0.14 0.74 -0.75 4.29 4.42 1rrmB1 GLU 298 HB2 0.01 0.06 0.10 -0.04 2.09 2.21 1rrmB1 GLU 298 HB3 0.03 -0.03 0.13 -0.04 1.99 2.08 1rrmB1 GLU 298 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.23 1rrmB1 GLU 298 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 1rrmB1 LYS 299 H -0.01 0.46 0.01 -0.55 8.42 8.33 1rrmB1 LYS 299 HA 0.20 -0.02 0.35 -0.75 4.32 4.09 1rrmB1 LYS 299 HB2 0.02 0.25 0.11 -0.04 1.87 2.21 1rrmB1 LYS 299 HB3 0.13 0.01 -0.03 -0.04 1.79 1.86 1rrmB1 LYS 299 HG2 -0.30 -0.08 0.03 -0.04 1.46 1.07 1rrmB1 LYS 299 HG3 -0.13 -0.10 0.08 -0.04 1.46 1.27 1rrmB1 LYS 299 HD2 -0.26 0.06 -0.00 -0.04 1.69 1.45 1rrmB1 LYS 299 HD3 -0.96 0.06 -0.12 -0.04 1.68 0.62 1rrmB1 LYS 299 HE2 -0.60 -0.12 -0.01 -0.04 2.99 2.22 1rrmB1 LYS 299 HE3 -0.22 -0.12 -0.02 -0.04 2.99 2.59 1rrmB1 TYR 300 H 0.19 0.23 -0.32 -0.55 8.29 7.83 1rrmB1 TYR 300 HA 0.06 0.10 0.46 -0.75 4.56 4.43 1rrmB1 TYR 300 HB2 0.03 0.02 -0.03 -0.04 3.06 3.03 1rrmB1 TYR 300 HB3 0.03 0.03 -0.04 -0.04 2.98 2.95 1rrmB1 TYR 300 HD2 0.04 -0.05 -0.09 -0.04 7.15 7.01 1rrmB1 TYR 300 HE2 0.03 0.04 -0.10 -0.04 6.85 6.78 1rrmB1 ARG 301 H 0.14 0.38 -0.27 -0.55 8.46 8.16 1rrmB1 ARG 301 HA 0.08 0.06 0.43 -0.75 4.34 4.15 1rrmB1 ARG 301 HB2 0.06 -0.07 0.10 -0.04 1.90 1.95 1rrmB1 ARG 301 HB3 0.06 0.15 0.13 -0.04 1.80 2.10 1rrmB1 ARG 301 HG2 0.04 -0.00 -0.16 -0.04 1.67 1.51 1rrmB1 ARG 301 HG3 0.04 0.02 0.02 -0.04 1.67 1.71 1rrmB1 ARG 301 HD2 0.03 0.00 -0.04 -0.04 3.22 3.17 1rrmB1 ARG 301 HD3 0.02 -0.02 -0.08 -0.04 3.22 3.11 1rrmB1 ASP 302 H 0.14 0.26 -0.21 -0.55 8.40 8.04 1rrmB1 ASP 302 HA 0.05 0.01 0.36 -0.75 4.63 4.30 1rrmB1 ASP 302 HB2 0.28 0.21 0.13 -0.04 2.71 3.29 1rrmB1 ASP 302 HB3 0.08 -0.01 -0.01 -0.04 2.70 2.73 1rrmB1 ILE 303 H 0.12 0.44 -0.12 -0.55 8.25 8.13 1rrmB1 ILE 303 HA -0.07 0.04 0.38 -0.75 4.18 3.77 1rrmB1 ILE 303 HB -0.04 0.00 0.12 -0.04 1.89 1.93 1rrmB1 ILE 303 HG12 -0.07 -0.02 -0.02 -0.04 1.49 1.34 1rrmB1 ILE 303 HG13 0.17 0.19 0.04 -0.04 1.21 1.58 1rrmB1 ILE 303 HG23 -0.12 0.00 -0.16 -0.04 0.93 0.61 1rrmB1 ILE 303 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.75 1rrmB1 ALA 304 H 0.02 0.54 -0.19 -0.55 8.40 8.22 1rrmB1 ALA 304 HA -0.02 0.03 0.34 -0.75 4.34 3.93 1rrmB1 ALA 304 HB3 0.02 -0.02 0.04 -0.04 1.41 1.40 1rrmB1 ARG 305 H 0.01 0.46 -0.23 -0.55 8.46 8.15 1rrmB1 ARG 305 HA 0.00 0.15 0.43 -0.75 4.34 4.17 1rrmB1 ARG 305 HB2 0.02 -0.04 0.12 -0.04 1.90 1.95 1rrmB1 ARG 305 HB3 0.01 0.11 0.15 -0.04 1.80 2.03 1rrmB1 ARG 305 HG2 -0.00 0.05 -0.25 -0.04 1.67 1.42 1rrmB1 ARG 305 HG3 0.00 -0.08 0.03 -0.04 1.67 1.58 1rrmB1 ARG 305 HD2 0.01 0.03 -0.04 -0.04 3.22 3.17 1rrmB1 ARG 305 HD3 0.00 -0.06 -0.05 -0.04 3.22 3.07 1rrmB1 VAL 306 H -0.02 0.41 -0.20 -0.55 8.24 7.87 1rrmB1 VAL 306 HA -0.02 0.04 0.33 -0.75 4.13 3.73 1rrmB1 VAL 306 HB -0.04 -0.11 0.11 -0.04 2.12 2.04 1rrmB1 VAL 306 HG13 -0.04 0.01 0.01 -0.04 0.97 0.91 1rrmB1 VAL 306 HG23 -0.07 0.05 0.05 -0.04 0.95 0.94 1rrmB1 GLY 308 HA2 -0.01 -0.08 0.20 -0.51 4.01 3.61 1rrmB1 GLY 308 HA3 -0.01 -0.11 0.25 -0.51 4.01 3.63 1rrmB1 VAL 309 H -0.01 0.62 0.21 -0.55 8.24 8.51 1rrmB1 VAL 309 HA -0.00 -0.01 0.57 -0.75 4.13 3.94 1rrmB1 VAL 309 HB 0.00 -0.01 -0.16 -0.04 2.12 1.92 1rrmB1 VAL 309 HG13 0.01 -0.04 -0.25 -0.04 0.97 0.65 1rrmB1 VAL 309 HG23 -0.00 0.03 -0.01 -0.04 0.95 0.92 1rrmB1 LYS 310 H 0.00 0.13 0.12 -0.55 8.42 8.12 1rrmB1 LYS 310 HA 0.00 0.08 0.61 -0.75 4.32 4.26 1rrmB1 LYS 310 HB2 0.00 -0.01 0.22 -0.04 1.87 2.05 1rrmB1 LYS 310 HB3 0.00 -0.04 0.08 -0.04 1.79 1.80 1rrmB1 LYS 310 HG2 0.00 0.11 0.05 -0.04 1.46 1.57 1rrmB1 LYS 310 HG3 0.00 -0.05 0.05 -0.04 1.46 1.42 1rrmB1 LYS 310 HD2 0.00 -0.08 0.02 -0.04 1.69 1.59 1rrmB1 LYS 310 HD3 0.00 0.11 -0.07 -0.04 1.68 1.68 1rrmB1 LYS 310 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1rrmB1 LYS 310 HE3 -0.00 0.06 -0.01 -0.04 2.99 3.00 1rrmB1 VAL 311 H 0.01 0.28 0.09 -0.55 8.24 8.07 1rrmB1 VAL 311 HA 0.01 0.19 0.51 -0.75 4.13 4.10 1rrmB1 VAL 311 HB 0.02 -0.08 0.05 -0.04 2.12 2.07 1rrmB1 VAL 311 HG13 0.02 0.09 -0.16 -0.04 0.97 0.87 1rrmB1 VAL 311 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 1rrmB1 GLU 312 H 0.01 0.04 -0.16 -0.55 8.60 7.95 1rrmB1 GLU 312 HA 0.01 -0.00 0.40 -0.75 4.29 3.95 1rrmB1 GLU 312 HB2 0.01 0.03 0.02 -0.04 2.09 2.10 1rrmB1 GLU 312 HB3 0.01 -0.02 0.01 -0.04 1.99 1.94 1rrmB1 GLU 312 HG2 0.01 0.01 0.01 -0.04 2.34 2.32 1rrmB1 GLU 312 HG3 0.01 -0.02 0.05 -0.04 2.34 2.33 1rrmB1 GLY 313 H 0.01 0.07 0.11 -0.55 8.43 8.07 1rrmB1 GLY 313 HA2 0.01 -0.02 0.23 -0.51 4.01 3.71 1rrmB1 GLY 313 HA3 0.01 0.08 0.25 -0.51 4.01 3.84 1rrmB1 SER 315 HA 0.01 0.01 0.21 -0.75 4.49 3.97 1rrmB1 SER 315 HB2 0.00 -0.05 0.13 -0.04 3.95 3.99 1rrmB1 SER 315 HB3 0.01 0.12 0.11 -0.04 3.93 4.13 1rrmB1 LEU 316 H 0.00 0.15 0.14 -0.55 8.37 8.12 1rrmB1 LEU 316 HA 0.02 0.12 0.46 -0.75 4.35 4.19 1rrmB1 LEU 316 HB2 -0.01 0.03 0.13 -0.04 1.64 1.75 1rrmB1 LEU 316 HB3 -0.01 -0.04 0.13 -0.04 1.64 1.67 1rrmB1 LEU 316 HG -0.03 0.01 -0.18 -0.04 1.64 1.40 1rrmB1 LEU 316 HD13 -0.00 0.05 0.09 -0.04 0.93 1.02 1rrmB1 LEU 316 HD23 -0.04 0.03 -0.03 -0.04 0.89 0.80 1rrmB1 GLU 317 H 0.00 0.07 -0.10 -0.55 8.60 8.03 1rrmB1 GLU 317 HA 0.01 0.12 0.40 -0.75 4.29 4.07 1rrmB1 GLU 317 HB2 -0.00 0.01 0.09 -0.04 2.09 2.15 1rrmB1 GLU 317 HB3 0.01 -0.02 0.06 -0.04 1.99 1.99 1rrmB1 GLU 317 HG2 0.02 0.03 -0.21 -0.04 2.34 2.14 1rrmB1 GLU 317 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 1rrmB1 GLU 318 H 0.02 0.08 -0.29 -0.55 8.60 7.86 1rrmB1 GLU 318 HA 0.03 0.03 0.41 -0.75 4.29 4.01 1rrmB1 GLU 318 HB2 0.02 0.29 0.09 -0.04 2.09 2.44 1rrmB1 GLU 318 HB3 0.02 0.03 -0.05 -0.04 1.99 1.94 1rrmB1 GLU 318 HG2 0.02 -0.01 0.01 -0.04 2.34 2.31 1rrmB1 GLU 318 HG3 0.02 -0.15 0.02 -0.04 2.34 2.19 1rrmB1 ALA 319 H 0.03 0.57 -0.18 -0.55 8.40 8.28 1rrmB1 ALA 319 HA 0.04 0.06 0.39 -0.75 4.34 4.08 1rrmB1 ALA 319 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 1rrmB1 ARG 320 H 0.07 0.53 -0.22 -0.55 8.46 8.29 1rrmB1 ARG 320 HA 0.32 -0.01 0.40 -0.75 4.34 4.30 1rrmB1 ARG 320 HB2 0.07 0.11 0.16 -0.04 1.90 2.20 1rrmB1 ARG 320 HB3 0.17 -0.02 0.01 -0.04 1.80 1.91 1rrmB1 ARG 320 HG2 -0.05 -0.06 -0.00 -0.04 1.67 1.51 1rrmB1 ARG 320 HG3 0.04 0.09 0.04 -0.04 1.67 1.80 1rrmB1 ARG 320 HD2 -0.03 -0.09 -0.16 -0.04 3.22 2.90 1rrmB1 ARG 320 HD3 -0.09 -0.06 -0.14 -0.04 3.22 2.90 1rrmB1 ASN 321 H 0.08 0.42 -0.21 -0.55 8.53 8.27 1rrmB1 ASN 321 HA 0.09 0.05 0.47 -0.75 4.76 4.62 1rrmB1 ASN 321 HB2 0.05 0.12 0.14 -0.04 2.88 3.15 1rrmB1 ASN 321 HB3 0.06 -0.05 0.03 -0.04 2.79 2.79 1rrmB1 ASN 321 HD21 0.04 -0.09 -0.07 -0.04 7.03 6.86 1rrmB1 ASN 321 HD22 0.04 -0.05 -0.06 -0.04 7.74 7.62 1rrmB1 ALA 322 H 0.05 0.48 -0.27 -0.55 8.40 8.12 1rrmB1 ALA 322 HA 0.03 -0.01 0.40 -0.75 4.34 4.01 1rrmB1 ALA 322 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1rrmB1 ALA 323 H 0.03 0.46 -0.23 -0.55 8.40 8.12 1rrmB1 ALA 323 HA -0.06 0.05 0.40 -0.75 4.34 3.98 1rrmB1 ALA 323 HB3 -0.15 0.06 0.10 -0.04 1.41 1.39 1rrmB1 VAL 324 H -0.02 0.43 -0.14 -0.55 8.24 7.96 1rrmB1 VAL 324 HA -0.19 0.05 0.44 -0.75 4.13 3.68 1rrmB1 VAL 324 HB 0.06 0.06 0.20 -0.04 2.12 2.40 1rrmB1 VAL 324 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 1rrmB1 VAL 324 HG23 0.02 0.05 0.12 -0.04 0.95 1.10 1rrmB1 GLU 325 H 0.05 0.60 -0.11 -0.55 8.60 8.60 1rrmB1 GLU 325 HA 0.28 -0.01 0.44 -0.75 4.29 4.24 1rrmB1 GLU 325 HB2 0.09 0.01 0.10 -0.04 2.09 2.25 1rrmB1 GLU 325 HB3 0.05 0.10 0.12 -0.04 1.99 2.22 1rrmB1 GLU 325 HG2 0.03 -0.03 -0.02 -0.04 2.34 2.28 1rrmB1 GLU 325 HG3 0.04 0.01 -0.19 -0.04 2.34 2.17 1rrmB1 ALA 326 H -0.01 0.58 -0.27 -0.55 8.40 8.16 1rrmB1 ALA 326 HA -0.00 -0.03 0.41 -0.75 4.34 3.97 1rrmB1 ALA 326 HB3 -0.04 0.05 0.09 -0.04 1.41 1.47 1rrmB1 VAL 327 H -0.10 0.43 -0.31 -0.55 8.24 7.72 1rrmB1 VAL 327 HA -0.10 0.01 0.48 -0.75 4.13 3.77 1rrmB1 VAL 327 HB -0.29 0.17 0.16 -0.04 2.12 2.12 1rrmB1 VAL 327 HG13 -0.23 -0.02 -0.12 -0.04 0.97 0.55 1rrmB1 VAL 327 HG23 -0.17 0.04 -0.03 -0.04 0.95 0.75 1rrmB1 PHE 328 H -0.05 0.50 -0.01 -0.55 8.34 8.23 1rrmB1 PHE 328 HA -0.08 0.06 0.41 -0.75 4.62 4.24 1rrmB1 PHE 328 HB2 -0.06 0.08 0.20 -0.04 3.15 3.33 1rrmB1 PHE 328 HB3 -0.05 -0.06 -0.03 -0.04 3.06 2.88 1rrmB1 PHE 328 HD2 -0.08 -0.02 -0.04 -0.04 7.28 7.11 1rrmB1 PHE 328 HE2 -0.16 0.03 -0.03 -0.04 7.38 7.17 1rrmB1 PHE 328 HZ -0.48 -0.00 -0.08 -0.04 7.32 6.71 1rrmB1 ALA 329 H 0.09 0.65 -0.22 -0.55 8.40 8.37 1rrmB1 ALA 329 HA 0.03 -0.03 0.40 -0.75 4.34 3.99 1rrmB1 ALA 329 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1rrmB1 LEU 330 H -0.01 0.60 -0.11 -0.55 8.37 8.30 1rrmB1 LEU 330 HA -0.02 -0.03 0.42 -0.75 4.35 3.97 1rrmB1 LEU 330 HB2 -0.03 0.08 0.14 -0.04 1.64 1.79 1rrmB1 LEU 330 HB3 -0.05 0.12 0.19 -0.04 1.64 1.86 1rrmB1 LEU 330 HG -0.04 -0.03 -0.26 -0.04 1.64 1.27 1rrmB1 LEU 330 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.86 1rrmB1 LEU 330 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.76 1rrmB1 ASN 331 H -0.02 0.65 -0.17 -0.55 8.53 8.44 1rrmB1 ASN 331 HA -0.03 -0.06 0.32 -0.75 4.76 4.23 1rrmB1 ASN 331 HB2 0.01 0.16 0.12 -0.04 2.88 3.13 1rrmB1 ASN 331 HB3 -0.02 0.02 -0.09 -0.04 2.79 2.66 1rrmB1 ASN 331 HD21 -0.13 0.07 0.02 -0.04 7.03 6.94 1rrmB1 ASN 331 HD22 -0.08 -0.02 -0.05 -0.04 7.74 7.54 1rrmB1 ARG 332 H 0.01 0.46 -0.25 -0.55 8.46 8.12 1rrmB1 ARG 332 HA -0.02 0.05 0.44 -0.75 4.34 4.06 1rrmB1 ARG 332 HB2 0.00 0.14 0.19 -0.04 1.90 2.19 1rrmB1 ARG 332 HB3 -0.02 -0.09 -0.01 -0.04 1.80 1.64 1rrmB1 ARG 332 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.58 1rrmB1 ARG 332 HG3 0.02 0.22 0.04 -0.04 1.67 1.90 1rrmB1 ARG 332 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.08 1rrmB1 ARG 332 HD3 -0.04 -0.05 -0.03 -0.04 3.22 3.06 1rrmB1 ASP 333 H -0.01 0.63 -0.04 -0.55 8.40 8.43 1rrmB1 ASP 333 HA -0.01 -0.02 0.38 -0.75 4.63 4.22 1rrmB1 ASP 333 HB2 -0.01 0.10 0.16 -0.04 2.71 2.92 1rrmB1 ASP 333 HB3 -0.01 -0.10 0.05 -0.04 2.70 2.60 1rrmB1 VAL 334 H -0.02 0.50 -0.26 -0.55 8.24 7.92 1rrmB1 VAL 334 HA -0.02 0.15 0.81 -0.75 4.13 4.32 1rrmB1 VAL 334 HB -0.02 -0.11 0.14 -0.04 2.12 2.09 1rrmB1 VAL 334 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.80 1rrmB1 VAL 334 HG23 -0.03 0.09 -0.06 -0.04 0.95 0.90 1rrmB1 GLY 335 H -0.02 0.43 -0.47 -0.55 8.43 7.82 1rrmB1 GLY 335 HA2 -0.03 0.05 0.26 -0.51 4.01 3.78 1rrmB1 GLY 335 HA3 -0.02 -0.04 0.34 -0.51 4.01 3.77 1rrmB1 ILE 336 H -0.03 0.45 -0.05 -0.55 8.25 8.07 1rrmB1 ILE 336 HA -0.04 0.07 0.66 -0.75 4.18 4.13 1rrmB1 ILE 336 HB -0.04 0.02 0.00 -0.04 1.89 1.84 1rrmB1 ILE 336 HG12 -0.03 -0.06 -0.13 -0.04 1.49 1.22 1rrmB1 ILE 336 HG13 -0.03 0.04 -0.21 -0.04 1.21 0.96 1rrmB1 ILE 336 HG23 -0.04 0.03 -0.06 -0.04 0.93 0.82 1rrmB1 ILE 336 HD13 -0.05 -0.01 -0.18 -0.04 0.88 0.61 1rrmB1 PRO 337 HA -0.09 0.06 0.39 -0.51 4.44 4.30 1rrmB1 PRO 337 HB2 -0.06 0.01 -0.04 -0.04 2.28 2.15 1rrmB1 PRO 337 HB3 -0.08 -0.02 0.06 -0.04 2.02 1.94 1rrmB1 PRO 337 HG2 -0.05 0.00 0.03 -0.04 2.03 1.98 1rrmB1 PRO 337 HG3 -0.05 0.06 0.08 -0.04 2.03 2.07 1rrmB1 PRO 337 HD2 -0.04 0.02 0.17 -0.04 3.68 3.78 1rrmB1 PRO 337 HD3 -0.04 0.21 0.28 -0.04 3.65 4.06 1rrmB1 PRO 338 HA -0.06 0.22 0.63 -0.51 4.44 4.73 1rrmB1 PRO 338 HB2 -0.34 -0.00 -0.00 -0.04 2.28 1.90 1rrmB1 PRO 338 HB3 -0.14 0.07 0.04 -0.04 2.02 1.95 1rrmB1 PRO 338 HG2 -1.02 -0.03 0.02 -0.04 2.03 0.95 1rrmB1 PRO 338 HG3 -0.34 0.02 0.03 -0.04 2.03 1.70 1rrmB1 PRO 338 HD2 -0.20 0.00 0.21 -0.04 3.68 3.65 1rrmB1 PRO 338 HD3 -0.15 0.21 0.15 -0.04 3.65 3.82 1rrmB1 HIS 339 H -0.21 0.06 -0.06 -0.55 8.41 7.65 1rrmB1 HIS 339 HA -0.03 0.44 1.02 -0.75 4.63 5.31 1rrmB1 HIS 339 HB2 -0.21 -0.17 0.07 -0.04 3.26 2.91 1rrmB1 HIS 339 HB3 -0.25 0.33 0.01 -0.04 3.20 3.25 1rrmB1 HIS 339 HD2 -0.11 -0.04 -0.02 -0.04 6.97 6.76 1rrmB1 HIS 339 HE1 -0.00 0.03 -0.24 -0.04 7.75 7.49 1rrmB1 LEU 340 H 0.01 0.76 0.24 -0.55 8.37 8.83 1rrmB1 LEU 340 HA -0.04 0.07 0.31 -0.75 4.35 3.94 1rrmB1 LEU 340 HB2 0.11 -0.01 -0.05 -0.04 1.64 1.65 1rrmB1 LEU 340 HB3 0.08 -0.10 -0.07 -0.04 1.64 1.51 1rrmB1 LEU 340 HG 0.10 0.17 -0.14 -0.04 1.64 1.72 1rrmB1 LEU 340 HD13 0.25 0.02 -0.10 -0.04 0.93 1.05 1rrmB1 LEU 340 HD23 0.07 -0.00 -0.09 -0.04 0.89 0.83 1rrmB1 ARG 341 H -0.65 0.58 -0.01 -0.55 8.46 7.83 1rrmB1 ARG 341 HA -0.88 0.07 0.42 -0.75 4.34 3.20 1rrmB1 ARG 341 HB2 -2.71 -0.01 0.09 -0.04 1.90 -0.77 1rrmB1 ARG 341 HB3 -0.82 0.04 0.08 -0.04 1.80 1.06 1rrmB1 ARG 341 HG2 -0.37 0.01 -0.13 -0.04 1.67 1.14 1rrmB1 ARG 341 HG3 -0.59 -0.01 0.07 -0.04 1.67 1.10 1rrmB1 ARG 341 HD2 -0.09 -0.03 -0.02 -0.04 3.22 3.04 1rrmB1 ARG 341 HD3 -0.27 -0.04 -0.02 -0.04 3.22 2.86 1rrmB1 ASP 342 H -0.22 0.28 -0.42 -0.55 8.40 7.49 1rrmB1 ASP 342 HA -0.13 0.02 0.36 -0.75 4.63 4.12 1rrmB1 ASP 342 HB2 -0.09 0.21 0.04 -0.04 2.71 2.83 1rrmB1 ASP 342 HB3 -0.08 -0.03 0.08 -0.04 2.70 2.63 1rrmB1 VAL 343 H -0.14 0.36 -0.42 -0.55 8.24 7.49 1rrmB1 VAL 343 HA -0.07 0.24 1.05 -0.75 4.13 4.61 1rrmB1 VAL 343 HB -0.03 -0.05 0.15 -0.04 2.12 2.15 1rrmB1 VAL 343 HG13 -0.05 -0.00 -0.14 -0.04 0.97 0.74 1rrmB1 VAL 343 HG23 -0.05 -0.00 -0.05 -0.04 0.95 0.80 1rrmB1 GLY 344 H -0.14 0.34 -0.23 -0.55 8.43 7.85 1rrmB1 GLY 344 HA2 -0.12 -0.00 0.27 -0.51 4.01 3.65 1rrmB1 GLY 344 HA3 -0.15 0.12 0.53 -0.51 4.01 4.01 1rrmB1 VAL 345 H -0.21 0.28 -0.06 -0.55 8.24 7.71 1rrmB1 VAL 345 HA -1.06 0.11 0.58 -0.75 4.13 3.01 1rrmB1 VAL 345 HB 0.13 -0.04 -0.23 -0.04 2.12 1.94 1rrmB1 VAL 345 HG13 0.14 -0.01 -0.16 -0.04 0.97 0.90 1rrmB1 VAL 345 HG23 -0.07 0.03 -0.12 -0.04 0.95 0.75 1rrmB1 ARG 346 H 0.13 0.19 0.12 -0.55 8.46 8.35 1rrmB1 ARG 346 HA 0.20 0.21 0.88 -0.75 4.34 4.88 1rrmB1 ARG 346 HB2 0.19 -0.01 0.09 -0.04 1.90 2.13 1rrmB1 ARG 346 HB3 0.07 -0.13 0.03 -0.04 1.80 1.73 1rrmB1 ARG 346 HG2 0.11 0.04 -0.07 -0.04 1.67 1.70 1rrmB1 ARG 346 HG3 0.09 0.15 -0.25 -0.04 1.67 1.62 1rrmB1 ARG 346 HD2 0.11 0.06 -0.03 -0.04 3.22 3.32 1rrmB1 ARG 346 HD3 0.20 0.03 -0.02 -0.04 3.22 3.39 1rrmB1 LYS 347 H -0.38 0.23 0.12 -0.55 8.42 7.84 1rrmB1 LYS 347 HA -0.56 0.12 0.38 -0.75 4.32 3.51 1rrmB1 LYS 347 HB2 -0.41 -0.02 0.13 -0.04 1.87 1.52 1rrmB1 LYS 347 HB3 -0.33 0.04 -0.04 -0.04 1.79 1.41 1rrmB1 LYS 347 HG2 -1.31 0.03 0.01 -0.04 1.46 0.15 1rrmB1 LYS 347 HG3 -2.31 0.02 0.03 -0.04 1.46 -0.84 1rrmB1 LYS 347 HD2 -0.46 -0.00 0.01 -0.04 1.69 1.20 1rrmB1 LYS 347 HD3 -0.35 -0.00 -0.01 -0.04 1.68 1.28 1rrmB1 LYS 347 HE2 -0.71 0.02 -0.01 -0.04 2.99 2.25 1rrmB1 LYS 347 HE3 -1.32 0.02 -0.02 -0.04 2.99 1.63 1rrmB1 GLU 348 H -0.10 0.10 -0.13 -0.55 8.60 7.92 1rrmB1 GLU 348 HA -0.05 0.09 0.37 -0.75 4.29 3.95 1rrmB1 GLU 348 HB2 0.01 0.01 -0.00 -0.04 2.09 2.07 1rrmB1 GLU 348 HB3 0.00 0.05 0.05 -0.04 1.99 2.05 1rrmB1 GLU 348 HG2 -0.01 0.05 0.03 -0.04 2.34 2.36 1rrmB1 GLU 348 HG3 -0.04 0.00 0.03 -0.04 2.34 2.29 1rrmB1 ASP 349 H -0.01 0.26 -0.60 -0.55 8.40 7.51 1rrmB1 ASP 349 HA 0.06 0.13 0.64 -0.75 4.63 4.70 1rrmB1 ASP 349 HB2 0.14 0.15 0.07 -0.04 2.71 3.03 1rrmB1 ASP 349 HB3 0.04 -0.03 0.07 -0.04 2.70 2.75 1rrmB1 ILE 350 H -0.15 0.50 -0.18 -0.55 8.25 7.88 1rrmB1 ILE 350 HA -0.38 -0.01 0.32 -0.75 4.18 3.36 1rrmB1 ILE 350 HB -0.18 0.15 0.14 -0.04 1.89 1.96 1rrmB1 ILE 350 HG12 -0.41 -0.03 -0.04 -0.04 1.49 0.98 1rrmB1 ILE 350 HG13 -0.31 0.05 0.08 -0.04 1.21 0.99 1rrmB1 ILE 350 HG23 -0.08 -0.01 -0.07 -0.04 0.93 0.73 1rrmB1 ILE 350 HD13 -0.76 -0.01 -0.11 -0.04 0.88 -0.04 1rrmB1 PRO 351 HA 0.01 0.03 0.44 -0.51 4.44 4.41 1rrmB1 PRO 351 HB2 0.00 0.05 0.04 -0.04 2.28 2.33 1rrmB1 PRO 351 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 1rrmB1 PRO 351 HG2 0.00 0.07 0.04 -0.04 2.03 2.10 1rrmB1 PRO 351 HG3 0.02 0.00 0.02 -0.04 2.03 2.03 1rrmB1 PRO 351 HD2 -0.03 0.31 -0.19 -0.04 3.68 3.73 1rrmB1 PRO 351 HD3 -0.03 0.15 0.04 -0.04 3.65 3.77 1rrmB1 ALA 352 H -0.03 0.26 -0.19 -0.55 8.40 7.90 1rrmB1 ALA 352 HA 0.02 0.05 0.51 -0.75 4.34 4.16 1rrmB1 ALA 352 HB3 0.14 0.04 0.10 -0.04 1.41 1.64 1rrmB1 LEU 353 H -0.28 0.57 -0.05 -0.55 8.37 8.07 1rrmB1 LEU 353 HA -0.46 0.05 0.42 -0.75 4.35 3.61 1rrmB1 LEU 353 HB2 -0.67 0.04 0.07 -0.04 1.64 1.04 1rrmB1 LEU 353 HB3 -0.70 -0.02 -0.07 -0.04 1.64 0.80 1rrmB1 LEU 353 HG -0.71 0.12 -0.06 -0.04 1.64 0.95 1rrmB1 LEU 353 HD13 -0.37 -0.03 -0.19 -0.04 0.93 0.30 1rrmB1 LEU 353 HD23 -0.95 -0.01 -0.16 -0.04 0.89 -0.28 1rrmB1 ALA 354 H -0.06 0.67 -0.15 -0.55 8.40 8.31 1rrmB1 ALA 354 HA 0.26 0.05 0.35 -0.75 4.34 4.25 1rrmB1 ALA 354 HB3 0.11 0.02 0.04 -0.04 1.41 1.53 1rrmB1 GLN 355 H 0.01 0.43 -0.18 -0.55 8.47 8.18 1rrmB1 GLN 355 HA 0.03 -0.01 0.46 -0.75 4.36 4.08 1rrmB1 GLN 355 HB2 0.02 0.01 0.15 -0.04 2.15 2.29 1rrmB1 GLN 355 HB3 0.03 0.11 0.16 -0.04 2.02 2.28 1rrmB1 GLN 355 HG2 0.03 -0.02 0.00 -0.04 2.40 2.37 1rrmB1 GLN 355 HG3 0.03 0.03 -0.15 -0.04 2.39 2.26 1rrmB1 GLN 355 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1rrmB1 GLN 355 HE22 0.03 0.03 0.00 -0.04 7.69 7.71 1rrmB1 ALA 356 H 0.01 0.51 -0.19 -0.55 8.40 8.18 1rrmB1 ALA 356 HA 0.06 0.01 0.41 -0.75 4.34 4.06 1rrmB1 ALA 356 HB3 0.03 0.03 0.16 -0.04 1.41 1.59 1rrmB1 ALA 357 H 0.06 0.53 -0.14 -0.55 8.40 8.30 1rrmB1 ALA 357 HA 0.06 0.21 0.51 -0.75 4.34 4.37 1rrmB1 ALA 357 HB3 0.06 -0.02 0.09 -0.04 1.41 1.50 1rrmB1 LEU 358 H 0.04 0.55 -0.16 -0.55 8.37 8.25 1rrmB1 LEU 358 HA 0.01 -0.01 0.36 -0.75 4.35 3.95 1rrmB1 LEU 358 HB2 0.02 -0.00 0.11 -0.04 1.64 1.73 1rrmB1 LEU 358 HB3 0.03 0.14 0.14 -0.04 1.64 1.90 1rrmB1 LEU 358 HG 0.02 0.04 -0.08 -0.04 1.64 1.57 1rrmB1 LEU 358 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.79 1rrmB1 LEU 358 HD23 0.02 -0.05 -0.01 -0.04 0.89 0.81 1rrmB1 ASP 359 H 0.04 0.37 -0.36 -0.55 8.40 7.90 1rrmB1 ASP 359 HA 0.03 0.11 0.65 -0.75 4.63 4.67 1rrmB1 ASP 359 HB2 0.05 0.07 0.08 -0.04 2.71 2.86 1rrmB1 ASP 359 HB3 0.04 -0.09 0.11 -0.04 2.70 2.72 1rrmB1 ASP 360 H 0.06 0.36 -0.28 -0.55 8.40 7.99 1rrmB1 ASP 360 HA 0.10 -0.01 0.52 -0.75 4.63 4.48 1rrmB1 ASP 360 HB2 0.12 0.18 0.21 -0.04 2.71 3.18 1rrmB1 ASP 360 HB3 0.08 0.02 0.20 -0.04 2.70 2.97 1rrmB1 VAL 361 H 0.10 0.08 0.23 -0.55 8.24 8.10 1rrmB1 VAL 361 HA 0.05 0.15 0.37 -0.75 4.13 3.94 1rrmB1 VAL 361 HB 0.08 -0.12 0.13 -0.04 2.12 2.17 1rrmB1 VAL 361 HG13 0.04 0.02 -0.15 -0.04 0.97 0.84 1rrmB1 VAL 361 HG23 0.05 0.04 0.19 -0.04 0.95 1.19 1rrmB1 CYS 362 H 0.13 0.04 -0.23 -0.55 8.50 7.90 1rrmB1 CYS 362 HA 0.06 0.10 0.35 -0.75 4.58 4.34 1rrmB1 CYS 362 HB2 0.08 0.03 -0.14 -0.04 2.97 2.91 1rrmB1 CYS 362 HB3 0.05 -0.08 -0.01 -0.04 2.97 2.89 1rrmB1 THR 363 H 0.05 0.31 -0.34 -0.55 8.28 7.76 1rrmB1 THR 363 HA 0.01 -0.12 0.08 -0.75 4.39 3.61 1rrmB1 THR 363 HB 0.03 0.26 0.04 -0.04 4.32 4.60 1rrmB1 THR 363 HG23 0.00 -0.04 -0.04 -0.04 1.22 1.10 1rrmB1 GLY 364 H 0.03 0.32 -0.35 -0.55 8.43 7.88 1rrmB1 GLY 364 HA2 0.01 0.03 0.34 -0.51 4.01 3.89 1rrmB1 GLY 364 HA3 0.02 0.05 0.27 -0.51 4.01 3.84 1rrmB1 GLY 365 H 0.03 0.32 -0.42 -0.55 8.43 7.81 1rrmB1 GLY 365 HA2 0.02 0.08 0.57 -0.51 4.01 4.18 1rrmB1 GLY 365 HA3 0.03 0.01 0.27 -0.51 4.01 3.81 1rrmB1 ASN 366 H 0.01 0.38 -0.23 -0.55 8.53 8.14 1rrmB1 ASN 366 HA 0.01 0.02 0.51 -0.75 4.76 4.55 1rrmB1 ASN 366 HB2 0.01 -0.08 0.23 -0.04 2.88 3.00 1rrmB1 ASN 366 HB3 0.00 0.16 0.14 -0.04 2.79 3.05 1rrmB1 ASN 366 HD21 0.17 -0.05 0.03 -0.04 7.03 7.14 1rrmB1 ASN 366 HD22 0.04 0.66 0.12 -0.04 7.74 8.51 1rrmB1 PRO 367 HA -0.01 0.10 0.49 -0.51 4.44 4.51 1rrmB1 PRO 367 HB2 0.05 0.03 0.06 -0.04 2.28 2.38 1rrmB1 PRO 367 HB3 0.03 0.28 0.19 -0.04 2.02 2.47 1rrmB1 PRO 367 HG2 -0.01 -0.14 0.08 -0.04 2.03 1.92 1rrmB1 PRO 367 HG3 0.04 0.05 0.02 -0.04 2.03 2.10 1rrmB1 PRO 367 HD2 0.02 -0.13 0.24 -0.04 3.68 3.76 1rrmB1 PRO 367 HD3 0.02 0.31 0.13 -0.04 3.65 4.07 1rrmB1 ARG 368 H -0.18 0.06 -0.19 -0.55 8.46 7.59 1rrmB1 ARG 368 HA -1.02 0.13 0.81 -0.75 4.34 3.51 1rrmB1 ARG 368 HB2 -1.06 0.02 0.01 -0.04 1.90 0.84 1rrmB1 ARG 368 HB3 -0.44 -0.06 0.00 -0.04 1.80 1.26 1rrmB1 ARG 368 HG2 -0.44 -0.01 -0.40 -0.04 1.67 0.78 1rrmB1 ARG 368 HG3 -1.10 -0.02 -0.01 -0.04 1.67 0.49 1rrmB1 ARG 368 HD2 -0.57 0.03 0.01 -0.04 3.22 2.65 1rrmB1 ARG 368 HD3 -1.75 0.02 -0.13 -0.04 3.22 1.32 1rrmB1 GLU 369 H -0.28 0.12 0.08 -0.55 8.60 7.97 1rrmB1 GLU 369 HA -0.05 0.16 0.50 -0.75 4.29 4.15 1rrmB1 GLU 369 HB2 -0.05 0.06 0.10 -0.04 2.09 2.17 1rrmB1 GLU 369 HB3 -0.04 -0.09 0.16 -0.04 1.99 1.97 1rrmB1 GLU 369 HG2 -0.00 0.01 -0.19 -0.04 2.34 2.11 1rrmB1 GLU 369 HG3 -0.01 0.09 0.01 -0.04 2.34 2.39 1rrmB1 ALA 370 H 0.02 0.25 0.22 -0.55 8.40 8.34 1rrmB1 ALA 370 HA 0.15 0.00 0.52 -0.75 4.34 4.26 1rrmB1 ALA 370 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1rrmB1 THR 371 H 0.06 0.04 0.20 -0.55 8.28 8.04 1rrmB1 THR 371 HA 0.02 0.28 0.77 -0.75 4.39 4.70 1rrmB1 THR 371 HB 0.02 -0.05 0.17 -0.04 4.32 4.42 1rrmB1 THR 371 HG23 0.04 0.07 -0.00 -0.04 1.22 1.28 1rrmB1 LEU 372 H 0.02 0.20 0.15 -0.55 8.37 8.20 1rrmB1 LEU 372 HA 0.01 0.19 0.38 -0.75 4.35 4.18 1rrmB1 LEU 372 HB2 0.02 0.10 0.12 -0.04 1.64 1.84 1rrmB1 LEU 372 HB3 0.02 -0.06 0.14 -0.04 1.64 1.70 1rrmB1 LEU 372 HG 0.02 -0.05 -0.22 -0.04 1.64 1.35 1rrmB1 LEU 372 HD13 0.03 0.03 -0.08 -0.04 0.93 0.86 1rrmB1 LEU 372 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 1rrmB1 GLU 373 H 0.02 0.12 -0.05 -0.55 8.60 8.15 1rrmB1 GLU 373 HA 0.02 0.08 0.42 -0.75 4.29 4.06 1rrmB1 GLU 373 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 1rrmB1 GLU 373 HB3 0.02 0.02 0.03 -0.04 1.99 2.01 1rrmB1 GLU 373 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 1rrmB1 GLU 373 HG3 0.02 0.02 -0.11 -0.04 2.34 2.22 1rrmB1 ASP 374 H 0.02 0.04 -0.42 -0.55 8.40 7.49 1rrmB1 ASP 374 HA 0.02 0.08 0.36 -0.75 4.63 4.33 1rrmB1 ASP 374 HB2 -0.01 0.13 0.18 -0.04 2.71 2.96 1rrmB1 ASP 374 HB3 -0.16 0.10 -0.04 -0.04 2.70 2.55 1rrmB1 ILE 375 H -0.06 0.43 -0.19 -0.55 8.25 7.89 1rrmB1 ILE 375 HA -0.24 0.07 0.41 -0.75 4.18 3.67 1rrmB1 ILE 375 HB -0.01 0.09 0.14 -0.04 1.89 2.07 1rrmB1 ILE 375 HG12 -0.17 -0.01 -0.03 -0.04 1.49 1.23 1rrmB1 ILE 375 HG13 -0.09 0.06 0.00 -0.04 1.21 1.13 1rrmB1 ILE 375 HG23 -0.09 0.01 -0.07 -0.04 0.93 0.74 1rrmB1 ILE 375 HD13 -0.03 0.00 -0.12 -0.04 0.88 0.69 1rrmB1 VAL 376 H 0.03 0.50 -0.09 -0.55 8.24 8.14 1rrmB1 VAL 376 HA 0.20 0.02 0.38 -0.75 4.13 3.97 1rrmB1 VAL 376 HB 0.06 0.04 0.16 -0.04 2.12 2.34 1rrmB1 VAL 376 HG13 0.15 -0.01 -0.15 -0.04 0.97 0.92 1rrmB1 VAL 376 HG23 0.06 0.04 -0.03 -0.04 0.95 0.99 1rrmB1 GLU 377 H 0.03 0.65 -0.21 -0.55 8.60 8.53 1rrmB1 GLU 377 HA 0.08 -0.03 0.37 -0.75 4.29 3.95 1rrmB1 GLU 377 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 1rrmB1 GLU 377 HB3 0.00 0.17 0.17 -0.04 1.99 2.29 1rrmB1 GLU 377 HG2 0.04 -0.02 -0.03 -0.04 2.34 2.29 1rrmB1 GLU 377 HG3 0.03 0.04 -0.24 -0.04 2.34 2.14 1rrmB1 LEU 378 H -0.08 0.46 -0.22 -0.55 8.37 7.99 1rrmB1 LEU 378 HA -0.06 0.04 0.42 -0.75 4.35 3.99 1rrmB1 LEU 378 HB2 -0.28 0.09 0.16 -0.04 1.64 1.57 1rrmB1 LEU 378 HB3 -0.23 -0.01 -0.07 -0.04 1.64 1.28 1rrmB1 LEU 378 HG -0.25 0.02 -0.00 -0.04 1.64 1.36 1rrmB1 LEU 378 HD13 -0.66 -0.02 -0.11 -0.04 0.93 0.10 1rrmB1 LEU 378 HD23 -0.04 -0.00 -0.16 -0.04 0.89 0.65 1rrmB1 TYR 379 H 0.01 0.57 -0.13 -0.55 8.29 8.19 1rrmB1 TYR 379 HA -0.03 0.06 0.39 -0.75 4.56 4.22 1rrmB1 TYR 379 HB2 -0.09 0.12 0.15 -0.04 3.06 3.21 1rrmB1 TYR 379 HB3 -0.13 -0.09 -0.07 -0.04 2.98 2.65 1rrmB1 TYR 379 HD2 -0.04 -0.01 -0.09 -0.04 7.15 6.97 1rrmB1 TYR 379 HE2 -0.05 -0.00 -0.28 -0.04 6.85 6.48 1rrmB1 HIS 380 H 0.17 0.54 -0.17 -0.55 8.41 8.41 1rrmB1 HIS 380 HA 0.07 -0.03 0.43 -0.75 4.63 4.36 1rrmB1 HIS 380 HB2 0.00 0.14 0.13 -0.04 3.26 3.49 1rrmB1 HIS 380 HB3 -0.01 -0.04 -0.01 -0.04 3.20 3.09 1rrmB1 HIS 380 HD2 -0.23 -0.03 0.02 -0.04 6.97 6.68 1rrmB1 HIS 380 HE1 -0.09 -0.03 -0.03 -0.04 7.75 7.56 1rrmB1 THR 381 H 0.06 0.49 -0.26 -0.55 8.28 8.03 1rrmB1 THR 381 HA 0.04 -0.00 0.47 -0.75 4.39 4.14 1rrmB1 THR 381 HB -0.11 0.11 0.17 -0.04 4.32 4.45 1rrmB1 THR 381 HG23 -0.08 -0.00 -0.06 -0.04 1.22 1.04 1rrmB1 ALA 382 H -0.08 0.59 -0.10 -0.55 8.40 8.26 1rrmB1 ALA 382 HA -0.29 0.13 0.49 -0.75 4.34 3.92 1rrmB1 ALA 382 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 1rrmB1 TRP 383 H 0.22 0.27 -0.65 -0.55 7.97 7.26 1rrmB1 TRP 383 HA -0.02 -0.10 0.38 -0.75 4.62 4.12 1rrmB1 TRP 383 HB2 -0.08 0.04 0.09 -0.04 3.23 3.25 1rrmB1 TRP 383 HB3 -0.03 0.31 0.13 -0.04 3.23 3.61 1rrmB1 TRP 383 HD1 -0.03 0.04 -0.12 -0.04 7.22 7.07 1rrmB1 TRP 383 HE1 -0.02 -0.00 -0.06 -0.04 10.20 10.08 1rrmB1 TRP 383 HE3 -0.09 0.05 -0.19 -0.04 7.59 7.32 1rrmB1 TRP 383 HZ2 -0.02 0.01 0.00 -0.04 7.44 7.39 1rrmB1 TRP 383 HZ3 -0.10 0.03 -0.68 -0.04 7.13 6.34 1rrmB1 TRP 383 HH2 -0.05 0.09 0.08 -0.04 7.19 7.27 1rrmB1 GLU 384 H 0.07 0.26 -0.16 -0.55 8.60 8.23 1rrmB1 GLU 384 HA -0.81 0.10 0.56 -0.75 4.29 3.39 1rrmB1 GLU 384 HB2 -0.38 0.01 0.17 -0.04 2.09 1.85 1rrmB1 GLU 384 HB3 -0.49 0.00 -0.13 -0.04 1.99 1.33 1rrmB1 GLU 384 HG2 0.32 0.01 -0.06 -0.04 2.34 2.57 1rrmB1 GLU 384 HG3 -0.02 0.02 -0.07 -0.04 2.34 2.22 1rrmB1 GLY 385 H -0.03 0.28 -0.12 -0.55 8.43 8.02 1rrmB1 GLY 385 HA2 0.20 0.10 0.19 -0.51 4.01 3.98 1rrmB1 GLY 385 HA3 0.01 0.15 0.58 -0.51 4.01 4.24