============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 7 1.000 48.621 39.206 10.551 -99.200 -91.000 PHE 11 1.000 45.739 42.263 6.771 -99.200 -91.000 HIS 15 0.900 49.151 37.103 0.961 -99.200 -91.000 HIS 18 0.900 48.434 39.164 3.929 -99.200 -91.000 PHE 29 1.000 51.991 33.684 20.892 -99.200 -91.000 HIS 44 0.900 48.770 60.156 -1.190 -99.200 -91.000 TYR 83 0.840 51.344 59.227 14.913 -99.200 -91.000 PHE 102 1.000 48.955 37.197 24.083 -99.200 -91.000 TRP 107 1.040 64.114 40.730 11.980 -99.200 -91.000 TRP6 107 1.020 64.510 40.619 14.304 -99.200 -91.000 PHE 110 1.000 61.590 43.928 17.579 -99.200 -91.000 TRP 116 1.040 56.495 51.520 14.057 -99.200 -91.000 TRP6 116 1.020 55.113 49.670 14.530 -99.200 -91.000 HIS 117 0.900 53.320 59.957 18.213 -99.200 -91.000 TRP 119 1.040 60.676 54.151 20.910 -99.200 -91.000 TRP6 119 1.020 62.089 52.313 21.341 -99.200 -91.000 HIS 125 0.900 48.483 51.265 26.268 -99.200 -91.000 HIS 127 0.900 52.515 40.124 27.297 -99.200 -91.000 PHE 168 1.000 62.340 38.767 19.764 -99.200 -91.000 TRP 170 1.040 60.791 29.025 12.032 -99.200 -91.000 TRP6 170 1.020 62.405 30.366 10.953 -99.200 -91.000 PHE 193 1.000 42.559 26.179 -5.753 -99.200 -91.000 TYR 202 0.840 34.520 42.148 -1.961 -99.200 -91.000 HIS 206 0.900 32.372 43.278 -5.005 -99.200 -91.000 HIS 207 0.900 34.375 41.726 -12.869 -99.200 -91.000 TYR 209 0.840 43.626 44.024 -5.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yumC1 GLY 2 HA2 0.03 -0.11 0.10 -0.51 4.01 3.52 1yumC1 GLY 2 HA3 0.03 -0.19 0.03 -0.51 4.01 3.37 1yumC1 LYS 3 H 0.04 0.01 0.10 -0.55 8.42 8.02 1yumC1 LYS 3 HA 0.06 0.13 0.81 -0.75 4.32 4.56 1yumC1 LYS 3 HB2 0.05 -0.03 0.06 -0.04 1.87 1.91 1yumC1 LYS 3 HB3 0.05 0.02 0.02 -0.04 1.79 1.84 1yumC1 LYS 3 HG2 0.03 -0.01 -0.08 -0.04 1.46 1.37 1yumC1 LYS 3 HG3 0.03 -0.03 0.02 -0.04 1.46 1.43 1yumC1 LYS 3 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1yumC1 LYS 3 HD3 0.04 0.03 0.03 -0.04 1.68 1.73 1yumC1 LYS 3 HE2 0.03 0.06 -0.01 -0.04 2.99 3.02 1yumC1 LYS 3 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 1yumC1 ARG 4 H 0.09 0.11 0.25 -0.55 8.46 8.35 1yumC1 ARG 4 HA 0.28 0.35 1.04 -0.75 4.34 5.25 1yumC1 ARG 4 HB2 0.10 -0.03 0.27 -0.04 1.90 2.20 1yumC1 ARG 4 HB3 0.20 0.02 0.00 -0.04 1.80 1.98 1yumC1 ARG 4 HG2 0.39 0.03 -0.01 -0.04 1.67 2.04 1yumC1 ARG 4 HG3 0.17 -0.01 -0.14 -0.04 1.67 1.65 1yumC1 ARG 4 HD2 0.11 -0.06 0.00 -0.04 3.22 3.23 1yumC1 ARG 4 HD3 0.07 0.11 0.08 -0.04 3.22 3.44 1yumC1 ILE 5 H 0.28 0.86 0.34 -0.55 8.25 9.18 1yumC1 ILE 5 HA 0.11 0.25 1.12 -0.75 4.18 4.90 1yumC1 ILE 5 HB 0.09 0.08 0.07 -0.04 1.89 2.10 1yumC1 ILE 5 HG12 0.06 -0.02 -0.12 -0.04 1.49 1.36 1yumC1 ILE 5 HG13 0.08 -0.10 -0.63 -0.04 1.21 0.53 1yumC1 ILE 5 HG23 0.06 -0.03 -0.18 -0.04 0.93 0.75 1yumC1 ILE 5 HD13 0.04 -0.00 -0.11 -0.04 0.88 0.77 1yumC1 GLY 6 H 0.09 0.63 0.46 -0.55 8.43 9.06 1yumC1 GLY 6 HA2 0.17 0.31 1.11 -0.51 4.01 5.08 1yumC1 GLY 6 HA3 0.06 -0.04 0.40 -0.51 4.01 3.93 1yumC1 LEU 7 H 0.11 0.75 0.45 -0.55 8.37 9.14 1yumC1 LEU 7 HA 0.11 0.22 0.87 -0.75 4.35 4.80 1yumC1 LEU 7 HB2 0.09 0.00 0.04 -0.04 1.64 1.73 1yumC1 LEU 7 HB3 0.11 0.00 -0.03 -0.04 1.64 1.67 1yumC1 LEU 7 HG 0.06 0.00 -0.04 -0.04 1.64 1.61 1yumC1 LEU 7 HD13 0.05 0.03 -0.11 -0.04 0.93 0.87 1yumC1 LEU 7 HD23 0.05 0.03 -0.13 -0.04 0.89 0.79 1yumC1 PHE 8 H 0.20 0.64 0.17 -0.55 8.34 8.79 1yumC1 PHE 8 HA 0.08 0.17 0.93 -0.75 4.62 5.05 1yumC1 PHE 8 HB2 0.06 0.04 -0.13 -0.04 3.15 3.08 1yumC1 PHE 8 HB3 0.08 -0.01 0.02 -0.04 3.06 3.11 1yumC1 PHE 8 HD2 0.08 0.07 -0.01 -0.04 7.28 7.38 1yumC1 PHE 8 HE2 0.12 0.01 -0.03 -0.04 7.38 7.44 1yumC1 PHE 8 HZ 0.24 -0.12 0.00 -0.04 7.32 7.41 1yumC1 GLY 9 H 0.16 0.21 0.11 -0.55 8.43 8.37 1yumC1 GLY 9 HA2 -0.09 0.28 0.62 -0.51 4.01 4.30 1yumC1 GLY 9 HA3 -0.04 -0.01 0.35 -0.51 4.01 3.79 1yumC1 GLY 10 H -0.42 0.48 0.31 -0.55 8.43 8.26 1yumC1 GLY 10 HA2 -0.49 -0.01 0.31 -0.51 4.01 3.31 1yumC1 GLY 10 HA3 -1.41 0.06 0.51 -0.51 4.01 2.66 1yumC1 THR 11 H -0.48 0.08 0.16 -0.55 8.28 7.49 1yumC1 THR 11 HA -0.27 0.20 0.81 -0.75 4.39 4.38 1yumC1 THR 11 HB -0.13 0.00 0.07 -0.04 4.32 4.21 1yumC1 THR 11 HG23 -0.07 0.05 -0.08 -0.04 1.22 1.08 1yumC1 PHE 12 H -0.44 -0.04 -0.03 -0.55 8.34 7.27 1yumC1 PHE 12 HA -0.25 -0.02 0.07 -0.75 4.62 3.65 1yumC1 PHE 12 HB2 -0.17 0.25 -0.11 -0.04 3.15 3.08 1yumC1 PHE 12 HB3 -0.19 -0.11 0.02 -0.04 3.06 2.74 1yumC1 PHE 12 HD2 -0.75 -0.01 -0.17 -0.04 7.28 6.31 1yumC1 PHE 12 HE2 -0.64 -0.01 -0.25 -0.04 7.38 6.44 1yumC1 PHE 12 HZ -1.05 0.23 -0.22 -0.04 7.32 6.24 1yumC1 ASP 13 H 0.11 0.06 -0.18 -0.55 8.40 7.84 1yumC1 ASP 13 HA 0.18 0.25 0.83 -0.75 4.63 5.13 1yumC1 ASP 13 HB2 0.05 0.06 -0.30 -0.04 2.71 2.49 1yumC1 ASP 13 HB3 0.07 -0.08 0.06 -0.04 2.70 2.71 1yumC1 PRO 14 HA 0.17 0.34 -0.11 -0.51 4.44 4.33 1yumC1 PRO 14 HB2 0.13 0.12 -0.07 -0.04 2.28 2.42 1yumC1 PRO 14 HB3 0.31 0.06 -0.02 -0.04 2.02 2.32 1yumC1 PRO 14 HG2 0.08 0.01 -0.16 -0.04 2.03 1.91 1yumC1 PRO 14 HG3 -0.04 0.08 -0.07 -0.04 2.03 1.96 1yumC1 PRO 14 HD2 -0.03 -0.09 0.21 -0.04 3.68 3.74 1yumC1 PRO 14 HD3 -0.50 0.21 0.22 -0.04 3.65 3.55 1yumC1 VAL 15 H 0.06 0.24 -0.03 -0.55 8.24 7.96 1yumC1 VAL 15 HA 0.15 -0.06 0.48 -0.75 4.13 3.94 1yumC1 VAL 15 HB -0.28 0.06 0.06 -0.04 2.12 1.91 1yumC1 VAL 15 HG13 -0.08 0.01 -0.16 -0.04 0.97 0.70 1yumC1 VAL 15 HG23 -0.24 0.02 -0.07 -0.04 0.95 0.61 1yumC1 HIS 16 H 0.20 0.03 0.19 -0.55 8.41 8.29 1yumC1 HIS 16 HA 0.05 0.22 0.85 -0.75 4.63 4.99 1yumC1 HIS 16 HB2 -0.02 0.22 0.23 -0.04 3.26 3.65 1yumC1 HIS 16 HB3 0.02 0.18 -0.25 -0.04 3.20 3.11 1yumC1 HIS 16 HD2 -0.02 0.11 -0.16 -0.04 6.97 6.85 1yumC1 HIS 16 HE1 -0.38 0.10 0.01 -0.04 7.75 7.44 1yumC1 ILE 17 H 0.17 0.79 0.26 -0.55 8.25 8.92 1yumC1 ILE 17 HA 0.10 0.06 0.22 -0.75 4.18 3.81 1yumC1 ILE 17 HB 0.06 0.00 -0.08 -0.04 1.89 1.84 1yumC1 ILE 17 HG12 0.08 0.01 -0.61 -0.04 1.49 0.93 1yumC1 ILE 17 HG13 0.07 0.07 -0.17 -0.04 1.21 1.14 1yumC1 ILE 17 HG23 0.04 -0.04 -0.17 -0.04 0.93 0.72 1yumC1 ILE 17 HD13 0.07 -0.03 -0.20 -0.04 0.88 0.68 1yumC1 GLY 18 H 0.38 0.11 -0.15 -0.55 8.43 8.23 1yumC1 GLY 18 HA2 0.08 0.02 0.46 -0.51 4.01 4.07 1yumC1 GLY 18 HA3 0.15 0.14 0.31 -0.51 4.01 4.11 1yumC1 HIS 19 H -0.23 0.02 -0.15 -0.55 8.41 7.51 1yumC1 HIS 19 HA 0.28 0.07 0.44 -0.75 4.63 4.67 1yumC1 HIS 19 HB2 -0.07 0.10 0.13 -0.04 3.26 3.38 1yumC1 HIS 19 HB3 0.17 0.08 -0.02 -0.04 3.20 3.39 1yumC1 HIS 19 HD2 0.19 0.07 0.02 -0.04 6.97 7.21 1yumC1 HIS 19 HE1 -0.21 0.14 0.00 -0.04 7.75 7.64 1yumC1 MET 20 H 0.15 0.42 -0.20 -0.55 8.47 8.30 1yumC1 MET 20 HA 0.11 0.07 0.38 -0.75 4.52 4.33 1yumC1 MET 20 HB2 0.07 -0.01 0.05 -0.04 2.15 2.22 1yumC1 MET 20 HB3 0.04 0.07 -0.00 -0.04 2.03 2.09 1yumC1 MET 20 HG2 0.05 0.08 -0.01 -0.04 2.63 2.72 1yumC1 MET 20 HG3 0.01 -0.02 -0.09 -0.04 2.56 2.42 1yumC1 MET 20 HE3 -0.01 0.03 -0.10 -0.04 2.10 1.98 1yumC1 ARG 21 H 0.09 0.52 -0.10 -0.55 8.46 8.42 1yumC1 ARG 21 HA 0.03 0.06 0.48 -0.75 4.34 4.16 1yumC1 ARG 21 HB2 0.05 0.15 0.23 -0.04 1.90 2.28 1yumC1 ARG 21 HB3 0.02 -0.02 -0.01 -0.04 1.80 1.74 1yumC1 ARG 21 HG2 0.04 0.01 0.05 -0.04 1.67 1.72 1yumC1 ARG 21 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 1yumC1 ARG 21 HD2 0.02 -0.00 0.07 -0.04 3.22 3.27 1yumC1 ARG 21 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1yumC1 SER 22 H 0.05 0.45 -0.13 -0.55 8.46 8.29 1yumC1 SER 22 HA -0.05 0.01 0.38 -0.75 4.49 4.07 1yumC1 SER 22 HB2 0.01 0.16 0.13 -0.04 3.95 4.21 1yumC1 SER 22 HB3 -0.21 -0.02 -0.05 -0.04 3.93 3.60 1yumC1 ALA 23 H 0.04 0.48 -0.19 -0.55 8.40 8.18 1yumC1 ALA 23 HA -0.11 0.00 0.47 -0.75 4.34 3.94 1yumC1 ALA 23 HB3 0.13 0.05 0.06 -0.04 1.41 1.61 1yumC1 VAL 24 H 0.02 0.53 -0.14 -0.55 8.24 8.10 1yumC1 VAL 24 HA 0.01 0.03 0.22 -0.75 4.13 3.64 1yumC1 VAL 24 HB 0.01 0.12 0.22 -0.04 2.12 2.43 1yumC1 VAL 24 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 1yumC1 VAL 24 HG23 0.02 0.04 0.04 -0.04 0.95 1.00 1yumC1 GLU 25 H -0.01 0.50 -0.18 -0.55 8.60 8.36 1yumC1 GLU 25 HA -0.00 0.02 0.45 -0.75 4.29 4.00 1yumC1 GLU 25 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 1yumC1 GLU 25 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.92 1yumC1 GLU 25 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 1yumC1 GLU 25 HG3 -0.00 0.10 0.02 -0.04 2.34 2.42 1yumC1 MET 26 H -0.03 0.66 -0.11 -0.55 8.47 8.44 1yumC1 MET 26 HA 0.13 -0.01 0.46 -0.75 4.52 4.34 1yumC1 MET 26 HB2 -0.10 0.07 0.11 -0.04 2.15 2.19 1yumC1 MET 26 HB3 -0.06 0.05 0.10 -0.04 2.03 2.08 1yumC1 MET 26 HG2 0.03 -0.03 -0.08 -0.04 2.63 2.51 1yumC1 MET 26 HG3 -0.09 -0.05 -0.06 -0.04 2.56 2.31 1yumC1 MET 26 HE3 -0.13 -0.00 -0.10 -0.04 2.10 1.83 1yumC1 ALA 27 H 0.00 0.64 -0.12 -0.55 8.40 8.37 1yumC1 ALA 27 HA 0.01 -0.04 0.20 -0.75 4.34 3.75 1yumC1 ALA 27 HB3 0.01 0.03 -0.05 -0.04 1.41 1.36 1yumC1 GLU 28 H 0.01 0.37 -0.35 -0.55 8.60 8.08 1yumC1 GLU 28 HA -0.01 0.05 0.47 -0.75 4.29 4.05 1yumC1 GLU 28 HB2 -0.01 0.07 0.21 -0.04 2.09 2.32 1yumC1 GLU 28 HB3 -0.02 -0.04 -0.05 -0.04 1.99 1.84 1yumC1 GLU 28 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.30 1yumC1 GLU 28 HG3 -0.00 0.11 0.06 -0.04 2.34 2.47 1yumC1 GLN 29 H -0.02 0.49 -0.00 -0.55 8.47 8.39 1yumC1 GLN 29 HA -0.13 -0.04 0.35 -0.75 4.36 3.79 1yumC1 GLN 29 HB2 -0.07 -0.00 0.16 -0.04 2.15 2.19 1yumC1 GLN 29 HB3 0.02 0.13 0.23 -0.04 2.02 2.36 1yumC1 GLN 29 HG2 -1.31 0.02 -0.22 -0.04 2.40 0.85 1yumC1 GLN 29 HG3 -0.44 -0.04 -0.07 -0.04 2.39 1.80 1yumC1 GLN 29 HE21 0.05 -0.05 -0.03 -0.04 6.97 6.89 1yumC1 GLN 29 HE22 0.09 0.06 -0.04 -0.04 7.69 7.75 1yumC1 PHE 30 H 0.12 0.60 -0.14 -0.55 8.34 8.37 1yumC1 PHE 30 HA -0.18 0.09 0.39 -0.75 4.62 4.17 1yumC1 PHE 30 HB2 -0.32 0.04 -0.05 -0.04 3.15 2.78 1yumC1 PHE 30 HB3 -0.70 0.00 0.00 -0.04 3.06 2.32 1yumC1 PHE 30 HD2 -0.26 0.14 -0.02 -0.04 7.28 7.10 1yumC1 PHE 30 HE2 -0.04 -0.01 -0.08 -0.04 7.38 7.21 1yumC1 PHE 30 HZ -0.02 -0.05 -0.13 -0.04 7.32 7.08 1yumC1 ALA 31 H -0.04 0.53 -0.75 -0.55 8.40 7.60 1yumC1 ALA 31 HA -0.01 0.07 0.33 -0.75 4.34 3.98 1yumC1 ALA 31 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 1yumC1 LEU 32 H -0.01 0.40 -0.15 -0.55 8.37 8.07 1yumC1 LEU 32 HA 0.01 0.05 0.40 -0.75 4.35 4.05 1yumC1 LEU 32 HB2 -0.00 -0.07 -0.02 -0.04 1.64 1.51 1yumC1 LEU 32 HB3 0.01 0.01 -0.22 -0.04 1.64 1.40 1yumC1 LEU 32 HG -0.07 0.02 -0.20 -0.04 1.64 1.35 1yumC1 LEU 32 HD13 -0.05 -0.04 -0.11 -0.04 0.93 0.69 1yumC1 LEU 32 HD23 -0.27 0.03 -0.32 -0.04 0.89 0.29 1yumC1 ASP 33 H 0.05 0.47 0.41 -0.55 8.40 8.79 1yumC1 ASP 33 HA 0.03 0.06 0.71 -0.75 4.63 4.68 1yumC1 ASP 33 HB2 0.05 0.11 0.25 -0.04 2.71 3.08 1yumC1 ASP 33 HB3 0.03 -0.08 0.10 -0.04 2.70 2.72 1yumC1 GLU 34 H 0.05 0.43 0.26 -0.55 8.60 8.79 1yumC1 GLU 34 HA 0.03 0.25 0.77 -0.75 4.29 4.58 1yumC1 GLU 34 HB2 0.03 0.03 -0.04 -0.04 2.09 2.07 1yumC1 GLU 34 HB3 0.04 -0.04 -0.00 -0.04 1.99 1.95 1yumC1 GLU 34 HG2 0.04 -0.06 -0.43 -0.04 2.34 1.85 1yumC1 GLU 34 HG3 0.03 0.06 -0.19 -0.04 2.34 2.19 1yumC1 LEU 35 H 0.03 0.98 0.32 -0.55 8.37 9.15 1yumC1 LEU 35 HA 0.06 0.09 0.93 -0.75 4.35 4.68 1yumC1 LEU 35 HB2 0.03 0.01 -0.05 -0.04 1.64 1.59 1yumC1 LEU 35 HB3 0.04 0.03 0.05 -0.04 1.64 1.72 1yumC1 LEU 35 HG 0.11 -0.04 -0.39 -0.04 1.64 1.28 1yumC1 LEU 35 HD13 0.08 0.01 -0.29 -0.04 0.93 0.69 1yumC1 LEU 35 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.78 1yumC1 ARG 36 H 0.08 0.86 0.11 -0.55 8.46 8.95 1yumC1 ARG 36 HA 0.03 0.15 0.66 -0.75 4.34 4.43 1yumC1 ARG 36 HB2 0.06 0.09 0.17 -0.04 1.90 2.18 1yumC1 ARG 36 HB3 0.03 -0.07 -0.21 -0.04 1.80 1.51 1yumC1 ARG 36 HG2 0.02 -0.00 -0.28 -0.04 1.67 1.37 1yumC1 ARG 36 HG3 0.04 -0.01 -0.26 -0.04 1.67 1.39 1yumC1 ARG 36 HD2 0.04 0.03 -0.10 -0.04 3.22 3.15 1yumC1 ARG 36 HD3 0.02 -0.06 -0.11 -0.04 3.22 3.03 1yumC1 LEU 37 H 0.01 0.81 0.35 -0.55 8.37 8.98 1yumC1 LEU 37 HA 0.07 0.15 0.71 -0.75 4.35 4.53 1yumC1 LEU 37 HB2 -0.12 0.14 0.22 -0.04 1.64 1.84 1yumC1 LEU 37 HB3 -0.28 -0.06 -0.03 -0.04 1.64 1.22 1yumC1 LEU 37 HG -0.09 0.03 0.01 -0.04 1.64 1.55 1yumC1 LEU 37 HD13 0.08 -0.00 -0.09 -0.04 0.93 0.88 1yumC1 LEU 37 HD23 -0.49 -0.02 -0.07 -0.04 0.89 0.27 1yumC1 LEU 38 H 0.10 0.58 0.09 -0.55 8.37 8.59 1yumC1 LEU 38 HA 0.02 0.29 0.72 -0.75 4.35 4.63 1yumC1 LEU 38 HB2 0.05 0.02 -0.12 -0.04 1.64 1.54 1yumC1 LEU 38 HB3 0.00 -0.16 0.10 -0.04 1.64 1.53 1yumC1 LEU 38 HG -0.02 -0.00 -0.10 -0.04 1.64 1.48 1yumC1 LEU 38 HD13 0.01 0.09 -0.01 -0.04 0.93 0.97 1yumC1 LEU 38 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.77 1yumC1 PRO 39 HA -0.01 0.21 0.58 -0.51 4.44 4.71 1yumC1 PRO 39 HB2 0.00 0.06 -0.13 -0.04 2.28 2.18 1yumC1 PRO 39 HB3 0.14 0.03 -0.04 -0.04 2.02 2.11 1yumC1 PRO 39 HG2 -0.01 -0.05 0.01 -0.04 2.03 1.94 1yumC1 PRO 39 HG3 -0.00 0.00 -0.04 -0.04 2.03 1.94 1yumC1 PRO 39 HD2 0.01 0.39 0.20 -0.04 3.68 4.23 1yumC1 PRO 39 HD3 0.03 0.12 -0.13 -0.04 3.65 3.62 1yumC1 ASN 40 H -0.19 0.40 0.31 -0.55 8.53 8.50 1yumC1 ASN 40 HA -0.11 0.06 0.51 -0.75 4.76 4.46 1yumC1 ASN 40 HB2 -0.17 -0.03 -0.03 -0.04 2.88 2.61 1yumC1 ASN 40 HB3 -0.15 0.05 0.05 -0.04 2.79 2.70 1yumC1 ASN 40 HD21 -0.12 -0.08 -0.00 -0.04 7.03 6.79 1yumC1 ASN 40 HD22 -0.11 0.03 -0.16 -0.04 7.74 7.45 1yumC1 ALA 41 H -0.11 0.04 0.08 -0.55 8.40 7.87 1yumC1 ALA 41 HA -0.09 0.11 0.63 -0.75 4.34 4.23 1yumC1 ALA 41 HB3 -0.10 0.07 0.06 -0.04 1.41 1.40 1yumC1 ARG 42 H -0.10 0.40 0.24 -0.55 8.46 8.44 1yumC1 ARG 42 HA -0.13 0.04 0.45 -0.75 4.34 3.95 1yumC1 ARG 42 HB2 -0.12 -0.02 0.10 -0.04 1.90 1.82 1yumC1 ARG 42 HB3 -0.11 0.10 -0.14 -0.04 1.80 1.61 1yumC1 ARG 42 HG2 -0.09 -0.07 -0.14 -0.04 1.67 1.34 1yumC1 ARG 42 HG3 -0.11 0.12 -0.32 -0.04 1.67 1.32 1yumC1 ARG 42 HD2 -0.06 0.04 -0.14 -0.04 3.22 3.01 1yumC1 ARG 42 HD3 -0.08 -0.03 -0.15 -0.04 3.22 2.92 1yumC1 PRO 43 HA -0.18 0.19 0.50 -0.51 4.44 4.45 1yumC1 PRO 43 HB2 -1.20 -0.14 0.07 -0.04 2.28 0.97 1yumC1 PRO 43 HB3 -0.36 0.09 0.16 -0.04 2.02 1.87 1yumC1 PRO 43 HG2 -0.18 0.06 0.09 -0.04 2.03 1.96 1yumC1 PRO 43 HG3 -0.15 0.08 0.10 -0.04 2.03 2.02 1yumC1 PRO 43 HD2 -0.21 0.09 0.19 -0.04 3.68 3.71 1yumC1 PRO 43 HD3 -0.15 0.14 0.22 -0.04 3.65 3.82 1yumC1 PRO 44 HA -0.08 0.09 0.37 -0.51 4.44 4.32 1yumC1 PRO 44 HB2 -0.00 0.04 0.01 -0.04 2.28 2.28 1yumC1 PRO 44 HB3 -0.03 0.02 0.16 -0.04 2.02 2.12 1yumC1 PRO 44 HG2 -0.01 0.04 0.13 -0.04 2.03 2.15 1yumC1 PRO 44 HG3 -0.04 0.11 0.17 -0.04 2.03 2.22 1yumC1 PRO 44 HD2 -0.08 0.06 0.24 -0.04 3.68 3.86 1yumC1 PRO 44 HD3 -0.10 0.20 0.31 -0.04 3.65 4.02 1yumC1 HIS 45 H -0.33 0.03 -0.41 -0.55 8.41 7.16 1yumC1 HIS 45 HA -0.01 0.15 0.43 -0.75 4.63 4.44 1yumC1 HIS 45 HB2 -0.01 0.04 0.06 -0.04 3.26 3.31 1yumC1 HIS 45 HB3 -0.01 -0.01 0.05 -0.04 3.20 3.19 1yumC1 HIS 45 HD2 -0.02 0.01 0.03 -0.04 6.97 6.94 1yumC1 HIS 45 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.67 1yumC1 ARG 46 H -0.32 0.22 -0.27 -0.55 8.46 7.54 1yumC1 ARG 46 HA 0.05 0.19 0.85 -0.75 4.34 4.67 1yumC1 ARG 46 HB2 -0.13 0.05 0.01 -0.04 1.90 1.79 1yumC1 ARG 46 HB3 -0.03 -0.04 0.12 -0.04 1.80 1.81 1yumC1 ARG 46 HG2 -0.25 -0.10 -0.03 -0.04 1.67 1.25 1yumC1 ARG 46 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.60 1yumC1 ARG 46 HD2 0.19 0.14 -0.17 -0.04 3.22 3.34 1yumC1 ARG 46 HD3 0.21 -0.04 -0.06 -0.04 3.22 3.30 1yumC1 GLU 47 H -0.04 0.22 -0.50 -0.55 8.60 7.73 1yumC1 GLU 47 HA -0.01 0.04 0.69 -0.75 4.29 4.26 1yumC1 GLU 47 HB2 -0.01 0.06 0.02 -0.04 2.09 2.11 1yumC1 GLU 47 HB3 -0.01 0.12 0.16 -0.04 1.99 2.21 1yumC1 GLU 47 HG2 -0.07 0.06 -0.10 -0.04 2.34 2.19 1yumC1 GLU 47 HG3 -0.05 -0.10 0.07 -0.04 2.34 2.23 1yumC1 THR 48 H 0.05 0.05 0.12 -0.55 8.28 7.95 1yumC1 THR 48 HA 0.06 0.13 0.64 -0.75 4.39 4.47 1yumC1 THR 48 HB 0.16 -0.05 0.11 -0.04 4.32 4.50 1yumC1 THR 48 HG23 0.21 0.04 -0.05 -0.04 1.22 1.38 1yumC1 PRO 49 HA 0.01 0.01 0.39 -0.51 4.44 4.34 1yumC1 PRO 49 HB2 0.03 0.04 0.04 -0.04 2.28 2.35 1yumC1 PRO 49 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 1yumC1 PRO 49 HG2 0.04 0.02 0.09 -0.04 2.03 2.14 1yumC1 PRO 49 HG3 0.03 0.06 0.10 -0.04 2.03 2.18 1yumC1 PRO 49 HD2 0.07 0.07 0.19 -0.04 3.68 3.97 1yumC1 PRO 49 HD3 0.05 0.19 0.24 -0.04 3.65 4.08 1yumC1 GLN 50 H -0.01 0.12 0.14 -0.55 8.47 8.17 1yumC1 GLN 50 HA -0.02 -0.04 0.30 -0.75 4.36 3.84 1yumC1 GLN 50 HB2 -0.02 0.00 -0.21 -0.04 2.15 1.88 1yumC1 GLN 50 HB3 -0.02 0.00 0.17 -0.04 2.02 2.13 1yumC1 GLN 50 HG2 -0.00 0.00 -0.12 -0.04 2.40 2.24 1yumC1 GLN 50 HG3 -0.00 0.00 -0.08 -0.04 2.39 2.27 1yumC1 GLN 50 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.94 1yumC1 GLN 50 HE22 -0.00 -0.03 0.05 -0.04 7.69 7.66 1yumC1 VAL 51 H -0.05 0.53 -0.69 -0.55 8.24 7.48 1yumC1 VAL 51 HA -0.11 0.13 0.85 -0.75 4.13 4.24 1yumC1 VAL 51 HB -0.11 0.01 0.05 -0.04 2.12 2.03 1yumC1 VAL 51 HG13 -0.13 -0.02 -0.15 -0.04 0.97 0.63 1yumC1 VAL 51 HG23 -0.76 0.06 -0.13 -0.04 0.95 0.07 1yumC1 SER 52 H -0.05 0.10 0.06 -0.55 8.46 8.03 1yumC1 SER 52 HA -0.03 0.25 0.36 -0.75 4.49 4.32 1yumC1 SER 52 HB2 -0.03 0.01 0.13 -0.04 3.95 4.02 1yumC1 SER 52 HB3 -0.02 0.12 0.02 -0.04 3.93 4.01 1yumC1 ALA 53 H -0.03 0.24 0.18 -0.55 8.40 8.24 1yumC1 ALA 53 HA -0.03 0.14 0.47 -0.75 4.34 4.17 1yumC1 ALA 53 HB3 -0.04 0.05 0.10 -0.04 1.41 1.47 1yumC1 ALA 54 H -0.03 0.12 -0.15 -0.55 8.40 7.80 1yumC1 ALA 54 HA -0.04 0.10 0.33 -0.75 4.34 3.99 1yumC1 ALA 54 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 1yumC1 GLN 55 H -0.03 0.11 -0.49 -0.55 8.47 7.51 1yumC1 GLN 55 HA -0.03 0.10 0.58 -0.75 4.36 4.25 1yumC1 GLN 55 HB2 -0.03 0.05 0.12 -0.04 2.15 2.25 1yumC1 GLN 55 HB3 0.02 0.04 0.02 -0.04 2.02 2.06 1yumC1 GLN 55 HG2 0.00 0.05 -0.01 -0.04 2.40 2.41 1yumC1 GLN 55 HG3 -0.02 -0.12 -0.03 -0.04 2.39 2.19 1yumC1 GLN 55 HE21 -0.03 0.17 0.05 -0.04 6.97 7.12 1yumC1 GLN 55 HE22 -0.08 -0.02 0.01 -0.04 7.69 7.56 1yumC1 ARG 56 H -0.03 0.54 -0.01 -0.55 8.46 8.42 1yumC1 ARG 56 HA 0.00 -0.01 0.51 -0.75 4.34 4.09 1yumC1 ARG 56 HB2 -0.01 0.05 0.21 -0.04 1.90 2.11 1yumC1 ARG 56 HB3 0.03 0.08 0.09 -0.04 1.80 1.95 1yumC1 ARG 56 HG2 0.08 0.01 0.13 -0.04 1.67 1.84 1yumC1 ARG 56 HG3 0.02 0.01 -0.04 -0.04 1.67 1.62 1yumC1 ARG 56 HD2 0.02 0.30 -0.09 -0.04 3.22 3.41 1yumC1 ARG 56 HD3 0.04 -0.11 -0.08 -0.04 3.22 3.03 1yumC1 LEU 57 H -0.05 0.57 -0.16 -0.55 8.37 8.18 1yumC1 LEU 57 HA -0.07 0.00 0.40 -0.75 4.35 3.93 1yumC1 LEU 57 HB2 -0.04 0.01 0.04 -0.04 1.64 1.61 1yumC1 LEU 57 HB3 -0.05 0.07 0.09 -0.04 1.64 1.71 1yumC1 LEU 57 HG -0.07 0.00 -0.36 -0.04 1.64 1.18 1yumC1 LEU 57 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.79 1yumC1 LEU 57 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 1yumC1 ALA 58 H -0.14 0.39 -0.34 -0.55 8.40 7.77 1yumC1 ALA 58 HA -0.19 0.01 0.48 -0.75 4.34 3.89 1yumC1 ALA 58 HB3 -0.35 0.03 0.13 -0.04 1.41 1.17 1yumC1 MET 59 H -0.33 0.69 -0.05 -0.55 8.47 8.23 1yumC1 MET 59 HA -0.37 -0.01 0.45 -0.75 4.52 3.84 1yumC1 MET 59 HB2 -0.10 0.15 0.22 -0.04 2.15 2.38 1yumC1 MET 59 HB3 -0.07 -0.11 0.06 -0.04 2.03 1.87 1yumC1 MET 59 HG2 -0.14 -0.04 0.04 -0.04 2.63 2.46 1yumC1 MET 59 HG3 -0.33 0.10 0.03 -0.04 2.56 2.32 1yumC1 MET 59 HE3 0.09 0.03 -0.12 -0.04 2.10 2.06 1yumC1 VAL 60 H -0.16 0.60 -0.15 -0.55 8.24 7.98 1yumC1 VAL 60 HA -0.21 -0.07 0.28 -0.75 4.13 3.38 1yumC1 VAL 60 HB -0.14 0.11 0.10 -0.04 2.12 2.15 1yumC1 VAL 60 HG13 -0.21 -0.00 -0.21 -0.04 0.97 0.51 1yumC1 VAL 60 HG23 -0.38 -0.00 -0.02 -0.04 0.95 0.50 1yumC1 GLU 61 H -0.14 0.65 -0.17 -0.55 8.60 8.39 1yumC1 GLU 61 HA -0.08 -0.02 0.51 -0.75 4.29 3.95 1yumC1 GLU 61 HB2 -0.11 0.18 0.20 -0.04 2.09 2.31 1yumC1 GLU 61 HB3 -0.06 -0.07 0.02 -0.04 1.99 1.84 1yumC1 GLU 61 HG2 -0.05 -0.06 0.03 -0.04 2.34 2.21 1yumC1 GLU 61 HG3 -0.08 0.10 0.05 -0.04 2.34 2.36 1yumC1 ARG 62 H -0.16 0.57 -0.17 -0.55 8.46 8.15 1yumC1 ARG 62 HA -0.04 0.01 0.34 -0.75 4.34 3.89 1yumC1 ARG 62 HB2 -0.11 0.10 0.02 -0.04 1.90 1.87 1yumC1 ARG 62 HB3 -0.01 -0.14 -0.16 -0.04 1.80 1.45 1yumC1 ARG 62 HG2 -0.30 0.20 -0.03 -0.04 1.67 1.50 1yumC1 ARG 62 HG3 0.02 -0.03 -0.02 -0.04 1.67 1.60 1yumC1 ARG 62 HD2 -0.03 -0.03 -0.09 -0.04 3.22 3.03 1yumC1 ARG 62 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.19 1yumC1 ALA 63 H -0.10 0.45 -0.29 -0.55 8.40 7.91 1yumC1 ALA 63 HA -0.03 -0.11 0.34 -0.75 4.34 3.79 1yumC1 ALA 63 HB3 -0.08 0.00 0.01 -0.04 1.41 1.30 1yumC1 VAL 64 H -0.06 0.31 -0.28 -0.55 8.24 7.65 1yumC1 VAL 64 HA -0.02 0.14 0.76 -0.75 4.13 4.25 1yumC1 VAL 64 HB -0.02 0.19 -0.13 -0.04 2.12 2.12 1yumC1 VAL 64 HG13 -0.07 0.01 -0.16 -0.04 0.97 0.71 1yumC1 VAL 64 HG23 -0.05 -0.01 -0.15 -0.04 0.95 0.70 1yumC1 ALA 65 H -0.03 0.44 -0.08 -0.55 8.40 8.18 1yumC1 ALA 65 HA -0.01 -0.06 0.51 -0.75 4.34 4.02 1yumC1 ALA 65 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1yumC1 GLY 66 H -0.00 0.09 0.18 -0.55 8.43 8.16 1yumC1 GLY 66 HA2 0.00 -0.05 0.34 -0.51 4.01 3.79 1yumC1 GLY 66 HA3 0.00 0.05 0.50 -0.51 4.01 4.06 1yumC1 VAL 67 H -0.00 0.74 -0.28 -0.55 8.24 8.15 1yumC1 VAL 67 HA 0.01 0.10 0.97 -0.75 4.13 4.45 1yumC1 VAL 67 HB -0.00 0.06 0.26 -0.04 2.12 2.40 1yumC1 VAL 67 HG13 0.01 -0.01 0.02 -0.04 0.97 0.94 1yumC1 VAL 67 HG23 0.00 0.03 -0.16 -0.04 0.95 0.78 1yumC1 GLU 68 H 0.01 0.16 -0.02 -0.55 8.60 8.19 1yumC1 GLU 68 HA 0.01 0.03 0.37 -0.75 4.29 3.94 1yumC1 GLU 68 HB2 0.01 -0.00 0.13 -0.04 2.09 2.19 1yumC1 GLU 68 HB3 0.01 0.05 -0.02 -0.04 1.99 1.99 1yumC1 GLU 68 HG2 0.01 0.02 0.04 -0.04 2.34 2.36 1yumC1 GLU 68 HG3 0.01 -0.03 0.11 -0.04 2.34 2.39 1yumC1 ARG 69 H 0.01 0.11 0.13 -0.55 8.46 8.15 1yumC1 ARG 69 HA 0.02 0.19 0.41 -0.75 4.34 4.21 1yumC1 ARG 69 HB2 0.01 -0.03 -0.31 -0.04 1.90 1.53 1yumC1 ARG 69 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 1yumC1 ARG 69 HG2 0.02 -0.15 -0.27 -0.04 1.67 1.22 1yumC1 ARG 69 HG3 0.02 0.24 -0.18 -0.04 1.67 1.70 1yumC1 ARG 69 HD2 0.01 0.42 0.05 -0.04 3.22 3.66 1yumC1 ARG 69 HD3 0.01 -0.14 -0.07 -0.04 3.22 2.97 1yumC1 LEU 70 H 0.01 0.63 -0.61 -0.55 8.37 7.85 1yumC1 LEU 70 HA 0.02 0.18 0.92 -0.75 4.35 4.71 1yumC1 LEU 70 HB2 0.00 0.14 0.16 -0.04 1.64 1.90 1yumC1 LEU 70 HB3 0.00 -0.07 0.05 -0.04 1.64 1.58 1yumC1 LEU 70 HG 0.01 0.10 -0.06 -0.04 1.64 1.65 1yumC1 LEU 70 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.84 1yumC1 LEU 70 HD23 0.03 -0.02 -0.19 -0.04 0.89 0.67 1yumC1 THR 71 H 0.01 0.65 0.41 -0.55 8.28 8.80 1yumC1 THR 71 HA -0.01 0.17 0.72 -0.75 4.39 4.51 1yumC1 THR 71 HB -0.00 -0.08 0.15 -0.04 4.32 4.34 1yumC1 THR 71 HG23 0.01 0.01 -0.29 -0.04 1.22 0.90 1yumC1 VAL 72 H -0.02 0.21 0.18 -0.55 8.24 8.06 1yumC1 VAL 72 HA -0.03 0.28 1.02 -0.75 4.13 4.64 1yumC1 VAL 72 HB -0.07 0.02 -0.15 -0.04 2.12 1.88 1yumC1 VAL 72 HG13 -0.04 -0.01 0.02 -0.04 0.97 0.90 1yumC1 VAL 72 HG23 -0.05 -0.00 -0.13 -0.04 0.95 0.73 1yumC1 ASP 73 H -0.00 0.78 0.17 -0.55 8.40 8.80 1yumC1 ASP 73 HA -0.01 0.22 0.74 -0.75 4.63 4.83 1yumC1 ASP 73 HB2 0.01 0.05 -0.05 -0.04 2.71 2.68 1yumC1 ASP 73 HB3 0.01 -0.05 0.09 -0.04 2.70 2.70 1yumC1 PRO 74 HA -0.02 0.18 0.54 -0.51 4.44 4.62 1yumC1 PRO 74 HB2 -0.03 -0.02 0.11 -0.04 2.28 2.30 1yumC1 PRO 74 HB3 -0.03 0.05 0.03 -0.04 2.02 2.03 1yumC1 PRO 74 HG2 -0.02 0.02 -0.19 -0.04 2.03 1.80 1yumC1 PRO 74 HG3 -0.02 0.07 -0.02 -0.04 2.03 2.02 1yumC1 PRO 74 HD2 -0.01 0.13 0.11 -0.04 3.68 3.87 1yumC1 PRO 74 HD3 -0.02 0.20 -0.06 -0.04 3.65 3.74 1yumC1 ARG 75 H -0.02 0.20 -0.49 -0.55 8.46 7.60 1yumC1 ARG 75 HA -0.02 0.07 0.08 -0.75 4.34 3.71 1yumC1 ARG 75 HB2 -0.02 0.00 0.02 -0.04 1.90 1.86 1yumC1 ARG 75 HB3 -0.02 0.00 0.01 -0.04 1.80 1.75 1yumC1 ARG 75 HG2 -0.02 -0.02 -0.04 -0.04 1.67 1.55 1yumC1 ARG 75 HG3 -0.02 0.00 -0.21 -0.04 1.67 1.40 1yumC1 ARG 75 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.13 1yumC1 ARG 75 HD3 -0.02 0.00 -0.08 -0.04 3.22 3.08 1yumC1 GLU 76 H -0.03 0.18 -0.23 -0.55 8.60 7.97 1yumC1 GLU 76 HA -0.05 0.09 0.29 -0.75 4.29 3.86 1yumC1 GLU 76 HB2 -0.06 0.24 -0.00 -0.04 2.09 2.22 1yumC1 GLU 76 HB3 -0.08 -0.10 0.07 -0.04 1.99 1.83 1yumC1 GLU 76 HG2 -0.05 -0.02 -0.09 -0.04 2.34 2.14 1yumC1 GLU 76 HG3 -0.04 -0.00 -0.05 -0.04 2.34 2.21 1yumC1 LEU 77 H -0.04 0.21 -0.53 -0.55 8.37 7.47 1yumC1 LEU 77 HA -0.06 0.07 0.48 -0.75 4.35 4.09 1yumC1 LEU 77 HB2 -0.04 0.16 0.08 -0.04 1.64 1.80 1yumC1 LEU 77 HB3 -0.04 -0.05 -0.14 -0.04 1.64 1.37 1yumC1 LEU 77 HG -0.04 0.02 -0.12 -0.04 1.64 1.47 1yumC1 LEU 77 HD13 -0.03 -0.04 -0.11 -0.04 0.93 0.70 1yumC1 LEU 77 HD23 -0.06 -0.02 -0.47 -0.04 0.89 0.30 1yumC1 GLN 78 H -0.03 0.26 -0.07 -0.55 8.47 8.08 1yumC1 GLN 78 HA -0.03 -0.02 0.27 -0.75 4.36 3.83 1yumC1 GLN 78 HB2 -0.03 0.07 0.12 -0.04 2.15 2.27 1yumC1 GLN 78 HB3 -0.02 -0.02 -0.03 -0.04 2.02 1.90 1yumC1 GLN 78 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.30 1yumC1 GLN 78 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.30 1yumC1 GLN 78 HE21 -0.02 -0.01 -0.07 -0.04 6.97 6.82 1yumC1 GLN 78 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 1yumC1 ARG 79 H -0.03 0.13 -0.13 -0.55 8.46 7.87 1yumC1 ARG 79 HA -0.03 -0.13 0.32 -0.75 4.34 3.74 1yumC1 ARG 79 HB2 -0.05 0.10 -0.17 -0.04 1.90 1.74 1yumC1 ARG 79 HB3 -0.04 -0.05 -0.01 -0.04 1.80 1.65 1yumC1 ARG 79 HG2 -0.03 -0.11 0.07 -0.04 1.67 1.56 1yumC1 ARG 79 HG3 -0.04 0.21 0.00 -0.04 1.67 1.80 1yumC1 ARG 79 HD2 -0.03 0.01 -0.06 -0.04 3.22 3.10 1yumC1 ARG 79 HD3 -0.04 -0.07 -0.10 -0.04 3.22 2.97 1yumC1 ASP 80 H -0.03 -0.01 0.13 -0.55 8.40 7.94 1yumC1 ASP 80 HA -0.04 0.08 0.36 -0.75 4.63 4.28 1yumC1 ASP 80 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.67 1yumC1 ASP 80 HB3 -0.03 -0.02 0.15 -0.04 2.70 2.76 1yumC1 LYS 81 H -0.06 0.07 -0.05 -0.55 8.42 7.83 1yumC1 LYS 81 HA -0.07 0.24 1.02 -0.75 4.32 4.74 1yumC1 LYS 81 HB2 -0.06 -0.01 -0.01 -0.04 1.87 1.75 1yumC1 LYS 81 HB3 -0.06 -0.09 0.04 -0.04 1.79 1.64 1yumC1 LYS 81 HG2 -0.09 -0.06 -0.08 -0.04 1.46 1.19 1yumC1 LYS 81 HG3 -0.12 0.13 -0.42 -0.04 1.46 1.01 1yumC1 LYS 81 HD2 -0.08 0.03 0.05 -0.04 1.69 1.65 1yumC1 LYS 81 HD3 -0.05 -0.04 -0.00 -0.04 1.68 1.54 1yumC1 LYS 81 HE2 -0.08 -0.02 -0.04 -0.04 2.99 2.81 1yumC1 LYS 81 HE3 -0.11 0.00 -0.06 -0.04 2.99 2.78 1yumC1 PRO 82 HA -0.13 0.03 0.23 -0.51 4.44 4.06 1yumC1 PRO 82 HB2 -0.18 0.00 -0.13 -0.04 2.28 1.93 1yumC1 PRO 82 HB3 -0.17 0.04 -0.03 -0.04 2.02 1.82 1yumC1 PRO 82 HG2 -0.12 0.00 -0.01 -0.04 2.03 1.86 1yumC1 PRO 82 HG3 -0.13 -0.06 -0.14 -0.04 2.03 1.65 1yumC1 PRO 82 HD2 -0.09 0.07 0.20 -0.04 3.68 3.81 1yumC1 PRO 82 HD3 -0.10 0.22 0.04 -0.04 3.65 3.77 1yumC1 SER 83 H -0.18 0.15 0.13 -0.55 8.46 8.01 1yumC1 SER 83 HA -0.19 0.18 0.81 -0.75 4.49 4.53 1yumC1 SER 83 HB2 -0.08 -0.02 -0.03 -0.04 3.95 3.78 1yumC1 SER 83 HB3 -0.11 0.16 -0.03 -0.04 3.93 3.91 1yumC1 TYR 84 H -0.05 0.22 0.18 -0.55 8.29 8.09 1yumC1 TYR 84 HA -0.15 0.19 0.88 -0.75 4.56 4.72 1yumC1 TYR 84 HB2 -0.05 -0.00 0.18 -0.04 3.06 3.14 1yumC1 TYR 84 HB3 0.03 -0.07 0.01 -0.04 2.98 2.90 1yumC1 TYR 84 HD2 -0.13 -0.02 0.06 -0.04 7.15 7.03 1yumC1 TYR 84 HE2 -0.24 0.04 -0.00 -0.04 6.85 6.61 1yumC1 THR 85 H -0.10 0.21 0.14 -0.55 8.28 7.98 1yumC1 THR 85 HA -0.04 0.07 0.18 -0.75 4.39 3.85 1yumC1 THR 85 HB 0.11 0.00 0.08 -0.04 4.32 4.47 1yumC1 THR 85 HG23 0.20 0.02 -0.14 -0.04 1.22 1.25 1yumC1 ILE 86 H 0.14 0.12 -0.21 -0.55 8.25 7.75 1yumC1 ILE 86 HA 0.11 0.10 0.33 -0.75 4.18 3.97 1yumC1 ILE 86 HB 0.15 0.09 0.05 -0.04 1.89 2.13 1yumC1 ILE 86 HG12 0.06 0.06 -0.02 -0.04 1.49 1.55 1yumC1 ILE 86 HG13 0.10 -0.01 -0.10 -0.04 1.21 1.15 1yumC1 ILE 86 HG23 0.13 -0.03 -0.12 -0.04 0.93 0.88 1yumC1 ILE 86 HD13 0.16 0.01 -0.21 -0.04 0.88 0.80 1yumC1 ASP 87 H 0.11 0.22 -0.24 -0.55 8.40 7.94 1yumC1 ASP 87 HA 0.02 0.08 0.47 -0.75 4.63 4.44 1yumC1 ASP 87 HB2 0.07 0.06 0.14 -0.04 2.71 2.94 1yumC1 ASP 87 HB3 0.03 0.03 0.01 -0.04 2.70 2.73 1yumC1 THR 88 H 0.02 0.29 -0.15 -0.55 8.28 7.89 1yumC1 THR 88 HA -0.02 0.02 0.45 -0.75 4.39 4.08 1yumC1 THR 88 HB -0.00 0.13 0.12 -0.04 4.32 4.52 1yumC1 THR 88 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 1yumC1 LEU 89 H -0.00 0.55 -0.17 -0.55 8.37 8.20 1yumC1 LEU 89 HA -0.04 0.03 0.45 -0.75 4.35 4.03 1yumC1 LEU 89 HB2 -0.01 0.07 0.14 -0.04 1.64 1.80 1yumC1 LEU 89 HB3 -0.09 0.05 -0.07 -0.04 1.64 1.49 1yumC1 LEU 89 HG 0.06 -0.06 -0.06 -0.04 1.64 1.55 1yumC1 LEU 89 HD13 0.15 0.00 -0.07 -0.04 0.93 0.97 1yumC1 LEU 89 HD23 0.06 0.01 -0.12 -0.04 0.89 0.79 1yumC1 GLU 90 H -0.17 0.45 -0.06 -0.55 8.60 8.27 1yumC1 GLU 90 HA -0.48 0.09 0.46 -0.75 4.29 3.60 1yumC1 GLU 90 HB2 -0.09 -0.01 0.10 -0.04 2.09 2.05 1yumC1 GLU 90 HB3 -0.11 -0.02 0.05 -0.04 1.99 1.87 1yumC1 GLU 90 HG2 -0.49 0.01 -0.00 -0.04 2.34 1.81 1yumC1 GLU 90 HG3 -0.10 0.25 0.09 -0.04 2.34 2.54 1yumC1 SER 91 H -0.07 0.44 -0.29 -0.55 8.46 7.99 1yumC1 SER 91 HA -0.04 0.04 0.43 -0.75 4.49 4.17 1yumC1 SER 91 HB2 -0.03 -0.05 0.04 -0.04 3.95 3.88 1yumC1 SER 91 HB3 -0.03 0.12 0.13 -0.04 3.93 4.11 1yumC1 VAL 92 H -0.05 0.56 -0.02 -0.55 8.24 8.18 1yumC1 VAL 92 HA -0.02 -0.02 0.48 -0.75 4.13 3.82 1yumC1 VAL 92 HB -0.03 0.09 0.14 -0.04 2.12 2.28 1yumC1 VAL 92 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.78 1yumC1 VAL 92 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.91 1yumC1 ARG 93 H -0.08 0.60 -0.27 -0.55 8.46 8.16 1yumC1 ARG 93 HA -0.01 0.04 0.31 -0.75 4.34 3.92 1yumC1 ARG 93 HB2 -0.15 0.19 0.18 -0.04 1.90 2.08 1yumC1 ARG 93 HB3 -0.02 -0.03 -0.04 -0.04 1.80 1.66 1yumC1 ARG 93 HG2 0.06 0.03 0.06 -0.04 1.67 1.78 1yumC1 ARG 93 HG3 0.16 -0.04 0.03 -0.04 1.67 1.77 1yumC1 ARG 93 HD2 0.02 -0.01 0.04 -0.04 3.22 3.23 1yumC1 ARG 93 HD3 0.00 -0.10 0.06 -0.04 3.22 3.14 1yumC1 ALA 94 H -0.04 0.32 -0.32 -0.55 8.40 7.82 1yumC1 ALA 94 HA -0.01 0.02 0.39 -0.75 4.34 3.98 1yumC1 ALA 94 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 1yumC1 GLU 95 H -0.01 0.45 -0.56 -0.55 8.60 7.93 1yumC1 GLU 95 HA -0.00 0.11 0.84 -0.75 4.29 4.48 1yumC1 GLU 95 HB2 -0.00 0.06 0.01 -0.04 2.09 2.12 1yumC1 GLU 95 HB3 -0.00 -0.11 0.09 -0.04 1.99 1.93 1yumC1 GLU 95 HG2 -0.01 -0.05 -0.22 -0.04 2.34 2.03 1yumC1 GLU 95 HG3 -0.01 0.38 0.04 -0.04 2.34 2.71 1yumC1 LEU 96 H -0.00 0.40 -0.13 -0.55 8.37 8.09 1yumC1 LEU 96 HA 0.01 -0.02 0.56 -0.75 4.35 4.14 1yumC1 LEU 96 HB2 0.00 0.09 0.15 -0.04 1.64 1.84 1yumC1 LEU 96 HB3 0.01 0.11 -0.12 -0.04 1.64 1.59 1yumC1 LEU 96 HG 0.01 0.02 -0.13 -0.04 1.64 1.51 1yumC1 LEU 96 HD13 0.02 0.00 -0.15 -0.04 0.93 0.76 1yumC1 LEU 96 HD23 0.02 -0.04 -0.09 -0.04 0.89 0.74 1yumC1 ALA 97 H 0.01 0.07 0.16 -0.55 8.40 8.09 1yumC1 ALA 97 HA 0.01 0.03 0.46 -0.75 4.34 4.08 1yumC1 ALA 97 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1yumC1 ALA 98 H 0.00 0.07 0.21 -0.55 8.40 8.14 1yumC1 ALA 98 HA 0.00 0.14 0.41 -0.75 4.34 4.14 1yumC1 ALA 98 HB3 0.00 -0.02 0.12 -0.04 1.41 1.47 1yumC1 ASP 99 H 0.01 -0.06 -0.25 -0.55 8.40 7.56 1yumC1 ASP 99 HA 0.00 0.13 0.56 -0.75 4.63 4.57 1yumC1 ASP 99 HB2 0.02 0.08 0.14 -0.04 2.71 2.91 1yumC1 ASP 99 HB3 0.01 -0.12 0.06 -0.04 2.70 2.61 1yumC1 ASP 100 H 0.01 0.91 -0.22 -0.55 8.40 8.55 1yumC1 ASP 100 HA 0.03 -0.01 0.59 -0.75 4.63 4.49 1yumC1 ASP 100 HB2 0.01 0.11 -0.00 -0.04 2.71 2.78 1yumC1 ASP 100 HB3 0.03 0.03 -0.03 -0.04 2.70 2.69 1yumC1 GLN 101 H 0.06 0.56 0.28 -0.55 8.47 8.83 1yumC1 GLN 101 HA -0.09 0.23 0.89 -0.75 4.36 4.63 1yumC1 GLN 101 HB2 0.19 -0.07 0.16 -0.04 2.15 2.38 1yumC1 GLN 101 HB3 -0.16 -0.04 -0.08 -0.04 2.02 1.70 1yumC1 GLN 101 HG2 0.04 0.19 -0.28 -0.04 2.40 2.31 1yumC1 GLN 101 HG3 0.07 0.11 -0.18 -0.04 2.39 2.35 1yumC1 GLN 101 HE21 0.13 -0.02 -0.09 -0.04 6.97 6.95 1yumC1 GLN 101 HE22 0.13 0.42 -0.20 -0.04 7.69 8.00 1yumC1 LEU 102 H -0.24 0.62 0.32 -0.55 8.37 8.52 1yumC1 LEU 102 HA 0.02 0.26 0.97 -0.75 4.35 4.84 1yumC1 LEU 102 HB2 -0.03 -0.00 -0.02 -0.04 1.64 1.55 1yumC1 LEU 102 HB3 -0.09 0.17 0.31 -0.04 1.64 1.98 1yumC1 LEU 102 HG 0.01 -0.12 -0.26 -0.04 1.64 1.22 1yumC1 LEU 102 HD13 0.05 0.04 -0.11 -0.04 0.93 0.87 1yumC1 LEU 102 HD23 0.01 0.01 -0.10 -0.04 0.89 0.76 1yumC1 PHE 103 H 0.25 0.69 0.38 -0.55 8.34 9.11 1yumC1 PHE 103 HA 0.01 0.28 1.06 -0.75 4.62 5.22 1yumC1 PHE 103 HB2 -0.15 -0.11 0.07 -0.04 3.15 2.93 1yumC1 PHE 103 HB3 -0.28 -0.04 -0.11 -0.04 3.06 2.59 1yumC1 PHE 103 HD2 -0.11 -0.00 -0.21 -0.04 7.28 6.92 1yumC1 PHE 103 HE2 0.03 0.01 -0.12 -0.04 7.38 7.26 1yumC1 PHE 103 HZ 0.08 0.08 -0.13 -0.04 7.32 7.31 1yumC1 MET 104 H 0.06 0.76 0.31 -0.55 8.47 9.06 1yumC1 MET 104 HA 0.10 0.13 0.90 -0.75 4.52 4.90 1yumC1 MET 104 HB2 0.09 0.01 -0.01 -0.04 2.15 2.20 1yumC1 MET 104 HB3 0.08 0.06 0.12 -0.04 2.03 2.25 1yumC1 MET 104 HG2 0.16 -0.06 -0.26 -0.04 2.63 2.43 1yumC1 MET 104 HG3 0.16 0.04 -0.10 -0.04 2.56 2.62 1yumC1 MET 104 HE3 0.24 -0.00 -0.12 -0.04 2.10 2.17 1yumC1 LEU 105 H 0.12 0.63 0.41 -0.55 8.37 8.98 1yumC1 LEU 105 HA 0.00 0.28 0.93 -0.75 4.35 4.80 1yumC1 LEU 105 HB2 -0.07 0.03 0.03 -0.04 1.64 1.60 1yumC1 LEU 105 HB3 0.07 -0.03 0.25 -0.04 1.64 1.89 1yumC1 LEU 105 HG -0.03 -0.03 -0.23 -0.04 1.64 1.31 1yumC1 LEU 105 HD13 -0.10 0.01 -0.13 -0.04 0.93 0.67 1yumC1 LEU 105 HD23 -0.55 -0.02 -0.11 -0.04 0.89 0.17 1yumC1 ILE 106 H 0.06 0.76 0.42 -0.55 8.25 8.93 1yumC1 ILE 106 HA 0.21 0.10 0.92 -0.75 4.18 4.66 1yumC1 ILE 106 HB 0.11 0.04 -0.02 -0.04 1.89 1.98 1yumC1 ILE 106 HG12 0.36 -0.03 -0.14 -0.04 1.49 1.64 1yumC1 ILE 106 HG13 0.19 -0.02 -0.74 -0.04 1.21 0.60 1yumC1 ILE 106 HG23 0.19 0.06 -0.12 -0.04 0.93 1.02 1yumC1 ILE 106 HD13 0.14 0.00 -0.14 -0.04 0.88 0.84 1yumC1 GLY 107 H 0.20 0.11 0.17 -0.55 8.43 8.36 1yumC1 GLY 107 HA2 0.18 0.22 0.72 -0.51 4.01 4.62 1yumC1 GLY 107 HA3 0.19 -0.02 0.42 -0.51 4.01 4.08 1yumC1 TRP 108 H 0.39 0.44 0.31 -0.55 7.97 8.55 1yumC1 TRP 108 HA 0.21 0.11 0.39 -0.75 4.62 4.58 1yumC1 TRP 108 HB2 0.12 0.20 0.21 -0.04 3.23 3.72 1yumC1 TRP 108 HB3 0.10 -0.12 0.21 -0.04 3.23 3.38 1yumC1 TRP 108 HD1 0.09 -0.12 -0.16 -0.04 7.22 6.99 1yumC1 TRP 108 HE1 0.08 -0.13 -0.32 -0.04 10.20 9.79 1yumC1 TRP 108 HE3 0.21 0.01 -0.06 -0.04 7.59 7.70 1yumC1 TRP 108 HZ2 0.09 -0.12 -0.41 -0.04 7.44 6.95 1yumC1 TRP 108 HZ3 0.22 0.03 -0.10 -0.04 7.13 7.24 1yumC1 TRP 108 HH2 0.10 0.03 -0.15 -0.04 7.19 7.13 1yumC1 ASP 109 H 0.27 0.14 0.00 -0.55 8.40 8.27 1yumC1 ASP 109 HA -0.16 0.09 0.39 -0.75 4.63 4.19 1yumC1 ASP 109 HB2 0.11 -0.04 0.10 -0.04 2.71 2.84 1yumC1 ASP 109 HB3 0.05 0.06 -0.03 -0.04 2.70 2.73 1yumC1 ALA 110 H 0.10 0.00 -0.35 -0.55 8.40 7.61 1yumC1 ALA 110 HA 0.11 0.04 0.32 -0.75 4.34 4.05 1yumC1 ALA 110 HB3 0.23 0.02 0.05 -0.04 1.41 1.68 1yumC1 PHE 111 H 0.05 0.36 -0.45 -0.55 8.34 7.74 1yumC1 PHE 111 HA -0.35 0.01 0.42 -0.75 4.62 3.94 1yumC1 PHE 111 HB2 -0.09 0.04 -0.03 -0.04 3.15 3.02 1yumC1 PHE 111 HB3 -0.46 0.24 0.23 -0.04 3.06 3.02 1yumC1 PHE 111 HD2 -0.59 -0.01 -0.07 -0.04 7.28 6.56 1yumC1 PHE 111 HE2 0.07 0.00 -0.11 -0.04 7.38 7.30 1yumC1 PHE 111 HZ 0.19 0.01 -0.12 -0.04 7.32 7.36 1yumC1 CYS 112 H -0.54 0.49 0.07 -0.55 8.50 7.97 1yumC1 CYS 112 HA -0.76 0.01 0.43 -0.75 4.58 3.51 1yumC1 CYS 112 HB2 -0.34 0.06 0.12 -0.04 2.97 2.76 1yumC1 CYS 112 HB3 -0.34 -0.07 0.15 -0.04 2.97 2.68 1yumC1 GLY 113 H -0.30 0.37 -0.44 -0.55 8.43 7.52 1yumC1 GLY 113 HA2 -0.23 0.04 0.54 -0.51 4.01 3.85 1yumC1 GLY 113 HA3 -0.13 0.01 0.28 -0.51 4.01 3.65 1yumC1 LEU 114 H -0.64 0.68 -0.40 -0.55 8.37 7.47 1yumC1 LEU 114 HA -1.34 -0.06 0.39 -0.75 4.35 2.58 1yumC1 LEU 114 HB2 -0.65 0.32 0.21 -0.04 1.64 1.48 1yumC1 LEU 114 HB3 -0.35 -0.02 -0.04 -0.04 1.64 1.20 1yumC1 LEU 114 HG -0.18 -0.11 0.02 -0.04 1.64 1.33 1yumC1 LEU 114 HD13 -0.88 -0.01 -0.00 -0.04 0.93 -0.01 1yumC1 LEU 114 HD23 0.17 -0.00 -0.08 -0.04 0.89 0.94 1yumC1 PRO 115 HA -2.00 0.02 0.45 -0.51 4.44 2.41 1yumC1 PRO 115 HB2 -0.57 0.02 -0.06 -0.04 2.28 1.63 1yumC1 PRO 115 HB3 -1.09 -0.01 0.07 -0.04 2.02 0.94 1yumC1 PRO 115 HG2 -0.53 -0.06 -0.02 -0.04 2.03 1.39 1yumC1 PRO 115 HG3 -0.99 0.01 -0.09 -0.04 2.03 0.92 1yumC1 PRO 115 HD2 -0.49 0.31 -0.13 -0.04 3.68 3.32 1yumC1 PRO 115 HD3 -0.59 0.11 -0.01 -0.04 3.65 3.12 1yumC1 THR 116 H -0.26 0.63 -0.39 -0.55 8.28 7.71 1yumC1 THR 116 HA -0.09 0.08 0.79 -0.75 4.39 4.42 1yumC1 THR 116 HB 0.06 -0.08 0.08 -0.04 4.32 4.33 1yumC1 THR 116 HG23 -0.11 -0.02 -0.01 -0.04 1.22 1.03 1yumC1 TRP 117 H 0.22 0.28 0.03 -0.55 7.97 7.96 1yumC1 TRP 117 HA 0.08 -0.00 0.41 -0.75 4.62 4.35 1yumC1 TRP 117 HB2 0.14 0.14 0.10 -0.04 3.23 3.57 1yumC1 TRP 117 HB3 0.12 -0.13 0.04 -0.04 3.23 3.22 1yumC1 TRP 117 HD1 -0.00 -0.05 -0.06 -0.04 7.22 7.07 1yumC1 TRP 117 HE1 -0.00 -0.01 -0.06 -0.04 10.20 10.09 1yumC1 TRP 117 HE3 0.11 -0.03 -0.02 -0.04 7.59 7.61 1yumC1 TRP 117 HZ2 0.03 -0.04 -0.03 -0.04 7.44 7.36 1yumC1 TRP 117 HZ3 0.08 0.01 -0.06 -0.04 7.13 7.13 1yumC1 TRP 117 HH2 0.07 -0.02 -0.06 -0.04 7.19 7.14 1yumC1 HIS 118 H 0.25 0.03 0.17 -0.55 8.41 8.31 1yumC1 HIS 118 HA -0.02 0.11 0.39 -0.75 4.63 4.36 1yumC1 HIS 118 HB2 -0.58 0.07 0.14 -0.04 3.26 2.85 1yumC1 HIS 118 HB3 -0.56 -0.14 0.17 -0.04 3.20 2.63 1yumC1 HIS 118 HD2 -0.23 0.05 0.03 -0.04 6.97 6.77 1yumC1 HIS 118 HE1 -0.14 0.03 -0.05 -0.04 7.75 7.54 1yumC1 ARG 119 H -0.17 0.20 0.22 -0.55 8.46 8.16 1yumC1 ARG 119 HA -0.07 0.04 0.35 -0.75 4.34 3.91 1yumC1 ARG 119 HB2 -0.11 0.21 0.07 -0.04 1.90 2.03 1yumC1 ARG 119 HB3 -0.10 -0.01 0.20 -0.04 1.80 1.84 1yumC1 ARG 119 HG2 -0.34 0.04 0.02 -0.04 1.67 1.34 1yumC1 ARG 119 HG3 -1.18 -0.07 -0.22 -0.04 1.67 0.16 1yumC1 ARG 119 HD2 -0.11 0.03 -0.03 -0.04 3.22 3.07 1yumC1 ARG 119 HD3 -0.05 -0.02 -0.08 -0.04 3.22 3.03 1yumC1 TRP 120 H 0.50 0.37 -0.12 -0.55 7.97 8.17 1yumC1 TRP 120 HA 0.09 0.01 0.12 -0.75 4.62 4.08 1yumC1 TRP 120 HB2 -0.05 0.01 -0.05 -0.04 3.23 3.09 1yumC1 TRP 120 HB3 0.05 0.32 0.02 -0.04 3.23 3.58 1yumC1 TRP 120 HD1 -0.04 -0.08 0.07 -0.04 7.22 7.12 1yumC1 TRP 120 HE1 -0.04 -0.00 0.01 -0.04 10.20 10.13 1yumC1 TRP 120 HE3 -0.15 -0.01 -0.29 -0.04 7.59 7.10 1yumC1 TRP 120 HZ2 -0.05 0.01 0.00 -0.04 7.44 7.36 1yumC1 TRP 120 HZ3 -0.13 -0.02 -0.11 -0.04 7.13 6.84 1yumC1 TRP 120 HH2 -0.06 0.05 -0.01 -0.04 7.19 7.12 1yumC1 GLU 121 H -0.75 0.07 -0.34 -0.55 8.60 7.03 1yumC1 GLU 121 HA -0.98 0.13 0.45 -0.75 4.29 3.13 1yumC1 GLU 121 HB2 -0.50 -0.03 0.00 -0.04 2.09 1.52 1yumC1 GLU 121 HB3 -0.48 0.05 0.07 -0.04 1.99 1.60 1yumC1 GLU 121 HG2 -1.42 0.03 -0.00 -0.04 2.34 0.90 1yumC1 GLU 121 HG3 -1.94 -0.05 -0.02 -0.04 2.34 0.29 1yumC1 ALA 122 H -0.16 0.64 -0.35 -0.55 8.40 7.99 1yumC1 ALA 122 HA -0.16 0.27 0.96 -0.75 4.34 4.65 1yumC1 ALA 122 HB3 -0.06 0.01 0.05 -0.04 1.41 1.37 1yumC1 LEU 123 H -0.03 0.31 -0.18 -0.55 8.37 7.92 1yumC1 LEU 123 HA 0.14 0.03 0.27 -0.75 4.35 4.03 1yumC1 LEU 123 HB2 0.06 0.07 0.00 -0.04 1.64 1.74 1yumC1 LEU 123 HB3 0.14 -0.02 -0.05 -0.04 1.64 1.67 1yumC1 LEU 123 HG 0.16 0.05 0.04 -0.04 1.64 1.85 1yumC1 LEU 123 HD13 0.31 0.01 -0.02 -0.04 0.93 1.18 1yumC1 LEU 123 HD23 0.28 -0.03 -0.11 -0.04 0.89 0.99 1yumC1 LEU 124 H -0.09 0.18 -0.37 -0.55 8.37 7.54 1yumC1 LEU 124 HA -0.07 0.20 0.48 -0.75 4.35 4.21 1yumC1 LEU 124 HB2 -0.11 0.03 -0.01 -0.04 1.64 1.51 1yumC1 LEU 124 HB3 -0.09 0.03 0.08 -0.04 1.64 1.62 1yumC1 LEU 124 HG -0.02 -0.12 -0.12 -0.04 1.64 1.33 1yumC1 LEU 124 HD13 -0.03 0.03 -0.10 -0.04 0.93 0.79 1yumC1 LEU 124 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.68 1yumC1 ASP 125 H -0.19 0.42 -0.55 -0.55 8.40 7.53 1yumC1 ASP 125 HA -0.23 0.06 0.54 -0.75 4.63 4.25 1yumC1 ASP 125 HB2 -0.63 0.20 0.07 -0.04 2.71 2.30 1yumC1 ASP 125 HB3 -0.59 -0.04 0.00 -0.04 2.70 2.03 1yumC1 HIS 126 H -0.11 0.29 -0.31 -0.55 8.41 7.73 1yumC1 HIS 126 HA -0.07 0.24 0.80 -0.75 4.63 4.84 1yumC1 HIS 126 HB2 -0.03 0.03 -0.00 -0.04 3.26 3.23 1yumC1 HIS 126 HB3 -0.03 0.00 -0.01 -0.04 3.20 3.11 1yumC1 HIS 126 HD2 -0.01 -0.04 -0.08 -0.04 6.97 6.80 1yumC1 HIS 126 HE1 -0.02 -0.02 -0.07 -0.04 7.75 7.59 1yumC1 CYS 127 H -0.10 0.14 0.07 -0.55 8.50 8.06 1yumC1 CYS 127 HA -0.22 0.36 0.89 -0.75 4.58 4.86 1yumC1 CYS 127 HB2 -0.05 0.11 -0.04 -0.04 2.97 2.95 1yumC1 CYS 127 HB3 -0.00 -0.01 -0.39 -0.04 2.97 2.53 1yumC1 HIS 128 H -0.34 0.66 0.43 -0.55 8.41 8.61 1yumC1 HIS 128 HA -0.08 0.10 1.12 -0.75 4.63 5.01 1yumC1 HIS 128 HB2 -0.19 -0.06 0.02 -0.04 3.26 3.00 1yumC1 HIS 128 HB3 -0.04 0.12 0.03 -0.04 3.20 3.26 1yumC1 HIS 128 HD2 -0.81 0.04 -0.19 -0.04 6.97 5.96 1yumC1 HIS 128 HE1 -0.04 0.24 -0.14 -0.04 7.75 7.76 1yumC1 ILE 129 H 0.04 0.54 0.28 -0.55 8.25 8.55 1yumC1 ILE 129 HA 0.02 0.19 0.92 -0.75 4.18 4.55 1yumC1 ILE 129 HB -0.02 -0.02 0.07 -0.04 1.89 1.89 1yumC1 ILE 129 HG12 0.07 0.00 -0.11 -0.04 1.49 1.41 1yumC1 ILE 129 HG13 0.03 0.04 -0.35 -0.04 1.21 0.88 1yumC1 ILE 129 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.66 1yumC1 ILE 129 HD13 0.07 -0.02 -0.14 -0.04 0.88 0.75 1yumC1 VAL 130 H -0.03 0.82 0.32 -0.55 8.24 8.79 1yumC1 VAL 130 HA -0.11 0.22 0.98 -0.75 4.13 4.46 1yumC1 VAL 130 HB -0.15 -0.05 -0.01 -0.04 2.12 1.86 1yumC1 VAL 130 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.64 1yumC1 VAL 130 HG23 -0.35 0.02 -0.22 -0.04 0.95 0.35 1yumC1 VAL 131 H -0.23 0.79 0.41 -0.55 8.24 8.66 1yumC1 VAL 131 HA -0.03 0.30 1.08 -0.75 4.13 4.72 1yumC1 VAL 131 HB -0.17 -0.02 0.09 -0.04 2.12 1.98 1yumC1 VAL 131 HG13 0.42 -0.01 -0.27 -0.04 0.97 1.06 1yumC1 VAL 131 HG23 -0.81 0.01 -0.16 -0.04 0.95 -0.06 1yumC1 LEU 132 H 0.11 0.61 0.30 -0.55 8.37 8.84 1yumC1 LEU 132 HA 0.06 0.17 0.68 -0.75 4.35 4.50 1yumC1 LEU 132 HB2 0.03 0.03 -0.06 -0.04 1.64 1.60 1yumC1 LEU 132 HB3 0.08 -0.18 0.10 -0.04 1.64 1.60 1yumC1 LEU 132 HG -0.03 -0.07 -0.09 -0.04 1.64 1.41 1yumC1 LEU 132 HD13 -0.08 0.02 -0.19 -0.04 0.93 0.64 1yumC1 LEU 132 HD23 -0.05 0.02 -0.13 -0.04 0.89 0.69 1yumC1 GLN 133 H 0.09 1.05 0.50 -0.55 8.47 9.56 1yumC1 GLN 133 HA 0.05 0.04 1.00 -0.75 4.36 4.70 1yumC1 GLN 133 HB2 0.22 0.10 0.09 -0.04 2.15 2.53 1yumC1 GLN 133 HB3 0.15 0.03 0.05 -0.04 2.02 2.21 1yumC1 GLN 133 HG2 0.15 -0.08 -0.16 -0.04 2.40 2.27 1yumC1 GLN 133 HG3 0.03 -0.01 -0.05 -0.04 2.39 2.32 1yumC1 GLN 133 HE21 -0.82 0.04 0.08 -0.04 6.97 6.24 1yumC1 GLN 133 HE22 -0.41 -0.03 -0.01 -0.04 7.69 7.20 1yumC1 ARG 134 H -0.11 0.26 0.28 -0.55 8.46 8.34 1yumC1 ARG 134 HA -1.27 0.29 0.95 -0.75 4.34 3.56 1yumC1 ARG 134 HB2 -0.34 0.07 0.20 -0.04 1.90 1.79 1yumC1 ARG 134 HB3 -0.28 -0.06 -0.26 -0.04 1.80 1.16 1yumC1 ARG 134 HG2 -0.04 -0.15 -0.01 -0.04 1.67 1.43 1yumC1 ARG 134 HG3 -0.08 0.30 -0.20 -0.04 1.67 1.65 1yumC1 ARG 134 HD2 -0.04 -0.03 -0.08 -0.04 3.22 3.02 1yumC1 ARG 134 HD3 0.04 -0.12 -0.03 -0.04 3.22 3.07 1yumC1 PRO 135 HA 0.21 0.03 0.54 -0.51 4.44 4.70 1yumC1 PRO 135 HB2 0.02 0.03 0.02 -0.04 2.28 2.30 1yumC1 PRO 135 HB3 0.13 0.01 0.11 -0.04 2.02 2.23 1yumC1 PRO 135 HG2 0.02 0.05 0.12 -0.04 2.03 2.18 1yumC1 PRO 135 HG3 0.34 0.04 0.11 -0.04 2.03 2.48 1yumC1 PRO 135 HD2 -0.31 0.09 0.33 -0.04 3.68 3.75 1yumC1 PRO 135 HD3 -1.04 0.31 0.36 -0.04 3.65 3.24 1yumC1 ASP 136 H 0.08 0.14 0.17 -0.55 8.40 8.24 1yumC1 ASP 136 HA 0.05 -0.01 0.32 -0.75 4.63 4.23 1yumC1 ASP 136 HB2 0.03 0.29 -0.01 -0.04 2.71 2.98 1yumC1 ASP 136 HB3 0.04 -0.05 0.18 -0.04 2.70 2.83 1yumC1 ALA 137 H 0.04 0.25 -0.35 -0.55 8.40 7.79 1yumC1 ALA 137 HA 0.13 0.01 0.83 -0.75 4.34 4.57 1yumC1 ALA 137 HB3 0.08 0.04 0.11 -0.04 1.41 1.60 1yumC1 ASP 138 H 0.18 0.08 0.07 -0.55 8.40 8.19 1yumC1 ASP 138 HA 0.05 0.04 0.20 -0.75 4.63 4.16 1yumC1 ASP 138 HB2 0.34 -0.07 0.09 -0.04 2.71 3.03 1yumC1 ASP 138 HB3 0.16 0.04 0.13 -0.04 2.70 2.99 1yumC1 SER 139 H 0.05 0.11 0.06 -0.55 8.46 8.13 1yumC1 SER 139 HA -0.49 0.17 0.59 -0.75 4.49 4.00 1yumC1 SER 139 HB2 -0.24 0.13 -0.04 -0.04 3.95 3.76 1yumC1 SER 139 HB3 -0.09 -0.05 0.07 -0.04 3.93 3.82 1yumC1 GLU 140 H 0.40 0.14 -0.06 -0.55 8.60 8.54 1yumC1 GLU 140 HA 0.19 0.21 0.63 -0.75 4.29 4.56 1yumC1 GLU 140 HB2 0.09 0.08 0.06 -0.04 2.09 2.28 1yumC1 GLU 140 HB3 0.09 0.01 -0.12 -0.04 1.99 1.93 1yumC1 GLU 140 HG2 0.17 -0.10 0.16 -0.04 2.34 2.52 1yumC1 GLU 140 HG3 0.09 0.05 -0.04 -0.04 2.34 2.40 1yumC1 PRO 141 HA -0.02 0.13 0.63 -0.51 4.44 4.66 1yumC1 PRO 141 HB2 -0.03 0.08 -0.01 -0.04 2.28 2.29 1yumC1 PRO 141 HB3 0.11 0.00 -0.05 -0.04 2.02 2.03 1yumC1 PRO 141 HG2 0.13 0.05 -0.11 -0.04 2.03 2.06 1yumC1 PRO 141 HG3 0.33 0.06 -0.07 -0.04 2.03 2.31 1yumC1 PRO 141 HD2 0.12 0.09 0.12 -0.04 3.68 3.97 1yumC1 PRO 141 HD3 0.23 0.18 0.08 -0.04 3.65 4.10 1yumC1 PRO 142 HA -0.06 0.09 0.48 -0.51 4.44 4.43 1yumC1 PRO 142 HB2 -0.18 -0.16 0.04 -0.04 2.28 1.93 1yumC1 PRO 142 HB3 -0.15 0.07 0.15 -0.04 2.02 2.05 1yumC1 PRO 142 HG2 -0.34 0.20 0.22 -0.04 2.03 2.07 1yumC1 PRO 142 HG3 -0.24 0.09 0.14 -0.04 2.03 1.98 1yumC1 PRO 142 HD2 -0.30 0.10 0.23 -0.04 3.68 3.67 1yumC1 PRO 142 HD3 -0.24 0.12 0.27 -0.04 3.65 3.76 1yumC1 GLU 143 H -0.04 0.20 0.21 -0.55 8.60 8.42 1yumC1 GLU 143 HA -0.00 0.11 0.45 -0.75 4.29 4.10 1yumC1 GLU 143 HB2 -0.01 0.07 0.14 -0.04 2.09 2.25 1yumC1 GLU 143 HB3 -0.03 -0.02 0.15 -0.04 1.99 2.05 1yumC1 GLU 143 HG2 -0.01 0.00 -0.33 -0.04 2.34 1.97 1yumC1 GLU 143 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 1yumC1 SER 144 H -0.09 0.05 -0.26 -0.55 8.46 7.61 1yumC1 SER 144 HA -0.05 0.08 0.44 -0.75 4.49 4.20 1yumC1 SER 144 HB2 -0.33 0.05 0.02 -0.04 3.95 3.66 1yumC1 SER 144 HB3 -0.18 0.01 0.09 -0.04 3.93 3.81 1yumC1 LEU 145 H -0.09 0.51 -0.40 -0.55 8.37 7.84 1yumC1 LEU 145 HA 0.14 0.12 0.56 -0.75 4.35 4.42 1yumC1 LEU 145 HB2 -0.09 0.18 0.02 -0.04 1.64 1.70 1yumC1 LEU 145 HB3 0.03 -0.07 0.00 -0.04 1.64 1.57 1yumC1 LEU 145 HG -0.34 -0.03 -0.04 -0.04 1.64 1.18 1yumC1 LEU 145 HD13 -0.84 0.03 -0.02 -0.04 0.93 0.05 1yumC1 LEU 145 HD23 0.03 0.00 -0.06 -0.04 0.89 0.81 1yumC1 ARG 146 H 0.03 0.45 -0.31 -0.55 8.46 8.09 1yumC1 ARG 146 HA 0.08 0.03 0.18 -0.75 4.34 3.88 1yumC1 ARG 146 HB2 0.04 -0.01 0.12 -0.04 1.90 2.00 1yumC1 ARG 146 HB3 0.04 0.07 0.12 -0.04 1.80 1.99 1yumC1 ARG 146 HG2 0.05 0.00 -0.21 -0.04 1.67 1.47 1yumC1 ARG 146 HG3 0.05 -0.00 0.01 -0.04 1.67 1.69 1yumC1 ARG 146 HD2 0.03 0.00 -0.07 -0.04 3.22 3.14 1yumC1 ARG 146 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 1yumC1 ASP 147 H 0.08 0.18 -0.21 -0.55 8.40 7.91 1yumC1 ASP 147 HA 0.05 0.09 0.45 -0.75 4.63 4.47 1yumC1 ASP 147 HB2 0.07 0.01 0.10 -0.04 2.71 2.85 1yumC1 ASP 147 HB3 0.07 -0.00 0.05 -0.04 2.70 2.78 1yumC1 LEU 148 H 0.13 0.12 -0.14 -0.55 8.37 7.93 1yumC1 LEU 148 HA 0.03 0.05 0.25 -0.75 4.35 3.93 1yumC1 LEU 148 HB2 0.04 -0.01 0.07 -0.04 1.64 1.70 1yumC1 LEU 148 HB3 0.22 0.06 0.13 -0.04 1.64 2.01 1yumC1 LEU 148 HG 0.13 -0.01 -0.40 -0.04 1.64 1.32 1yumC1 LEU 148 HD13 0.02 0.00 -0.06 -0.04 0.93 0.85 1yumC1 LEU 148 HD23 0.30 -0.01 -0.13 -0.04 0.89 1.02 1yumC1 LEU 149 H 0.16 0.56 -0.23 -0.55 8.37 8.31 1yumC1 LEU 149 HA 0.24 0.02 0.53 -0.75 4.35 4.37 1yumC1 LEU 149 HB2 0.17 0.08 0.05 -0.04 1.64 1.90 1yumC1 LEU 149 HB3 0.21 -0.01 -0.03 -0.04 1.64 1.76 1yumC1 LEU 149 HG 0.33 0.04 -0.06 -0.04 1.64 1.90 1yumC1 LEU 149 HD13 0.35 -0.02 -0.12 -0.04 0.93 1.11 1yumC1 LEU 149 HD23 0.67 -0.00 -0.08 -0.04 0.89 1.44 1yumC1 ALA 150 H 0.09 0.56 0.02 -0.55 8.40 8.53 1yumC1 ALA 150 HA 0.08 0.01 0.44 -0.75 4.34 4.11 1yumC1 ALA 150 HB3 0.05 -0.02 0.15 -0.04 1.41 1.55 1yumC1 ALA 151 H 0.07 0.26 -0.49 -0.55 8.40 7.69 1yumC1 ALA 151 HA 0.03 0.09 0.79 -0.75 4.34 4.50 1yumC1 ALA 151 HB3 0.02 -0.04 -0.01 -0.04 1.41 1.33 1yumC1 ARG 152 H 0.08 0.37 0.10 -0.55 8.46 8.46 1yumC1 ARG 152 HA 0.04 0.27 0.98 -0.75 4.34 4.88 1yumC1 ARG 152 HB2 0.06 0.00 0.11 -0.04 1.90 2.03 1yumC1 ARG 152 HB3 0.03 0.00 0.27 -0.04 1.80 2.06 1yumC1 ARG 152 HG2 0.00 -0.12 -0.22 -0.04 1.67 1.29 1yumC1 ARG 152 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.57 1yumC1 ARG 152 HD2 -0.02 0.00 0.22 -0.04 3.22 3.38 1yumC1 ARG 152 HD3 -0.01 0.11 -0.00 -0.04 3.22 3.28 1yumC1 SER 153 H 0.12 0.51 0.19 -0.55 8.46 8.74 1yumC1 SER 153 HA 0.15 0.04 0.45 -0.75 4.49 4.37 1yumC1 SER 153 HB2 0.15 -0.02 -0.01 -0.04 3.95 4.03 1yumC1 SER 153 HB3 0.31 -0.07 -0.01 -0.04 3.93 4.11 1yumC1 VAL 154 H 0.11 0.60 0.38 -0.55 8.24 8.78 1yumC1 VAL 154 HA 0.07 0.09 0.61 -0.75 4.13 4.15 1yumC1 VAL 154 HB 0.04 -0.06 -0.09 -0.04 2.12 1.97 1yumC1 VAL 154 HG13 0.05 0.06 -0.16 -0.04 0.97 0.88 1yumC1 VAL 154 HG23 0.04 0.02 -0.29 -0.04 0.95 0.69 1yumC1 ALA 155 H 0.06 0.15 0.07 -0.55 8.40 8.13 1yumC1 ALA 155 HA 0.12 0.06 0.22 -0.75 4.34 3.99 1yumC1 ALA 155 HB3 0.04 -0.00 0.08 -0.04 1.41 1.49 1yumC1 ASP 156 H 0.04 0.05 -0.06 -0.55 8.40 7.88 1yumC1 ASP 156 HA 0.02 0.22 0.76 -0.75 4.63 4.88 1yumC1 ASP 156 HB2 0.01 0.02 0.06 -0.04 2.71 2.76 1yumC1 ASP 156 HB3 0.01 0.01 0.13 -0.04 2.70 2.81 1yumC1 PRO 157 HA 0.10 0.08 0.30 -0.51 4.44 4.41 1yumC1 PRO 157 HB2 -0.23 0.02 0.01 -0.04 2.28 2.03 1yumC1 PRO 157 HB3 -0.10 0.04 0.00 -0.04 2.02 1.92 1yumC1 PRO 157 HG2 -0.02 0.01 0.11 -0.04 2.03 2.09 1yumC1 PRO 157 HG3 0.10 0.07 0.05 -0.04 2.03 2.21 1yumC1 PRO 157 HD2 -0.02 0.03 0.26 -0.04 3.68 3.91 1yumC1 PRO 157 HD3 0.05 0.50 0.45 -0.04 3.65 4.61 1yumC1 GLN 158 H -0.05 0.03 -0.37 -0.55 8.47 7.54 1yumC1 GLN 158 HA -0.02 0.22 0.60 -0.75 4.36 4.41 1yumC1 GLN 158 HB2 -0.03 0.00 -0.01 -0.04 2.15 2.07 1yumC1 GLN 158 HB3 -0.03 0.00 0.12 -0.04 2.02 2.07 1yumC1 GLN 158 HG2 -0.10 -0.10 -0.01 -0.04 2.40 2.14 1yumC1 GLN 158 HG3 -0.07 -0.02 0.00 -0.04 2.39 2.27 1yumC1 GLN 158 HE21 -0.10 0.12 -0.02 -0.04 6.97 6.93 1yumC1 GLN 158 HE22 -0.05 -0.05 0.02 -0.04 7.69 7.57 1yumC1 ALA 159 H 0.01 0.64 -0.40 -0.55 8.40 8.10 1yumC1 ALA 159 HA 0.01 0.11 0.56 -0.75 4.34 4.27 1yumC1 ALA 159 HB3 0.02 -0.03 0.05 -0.04 1.41 1.42 1yumC1 LEU 160 H 0.02 0.25 -0.25 -0.55 8.37 7.84 1yumC1 LEU 160 HA -0.11 -0.00 0.62 -0.75 4.35 4.11 1yumC1 LEU 160 HB2 -0.07 0.06 -0.04 -0.04 1.64 1.54 1yumC1 LEU 160 HB3 -1.20 0.02 -0.12 -0.04 1.64 0.30 1yumC1 LEU 160 HG 0.04 -0.04 -0.03 -0.04 1.64 1.56 1yumC1 LEU 160 HD13 0.25 -0.01 -0.11 -0.04 0.93 1.02 1yumC1 LEU 160 HD23 -0.09 -0.01 -0.26 -0.04 0.89 0.49 1yumC1 LYS 161 H 0.04 0.14 0.14 -0.55 8.42 8.18 1yumC1 LYS 161 HA 0.05 0.12 0.72 -0.75 4.32 4.46 1yumC1 LYS 161 HB2 0.03 0.08 -0.11 -0.04 1.87 1.83 1yumC1 LYS 161 HB3 0.06 -0.02 0.06 -0.04 1.79 1.85 1yumC1 LYS 161 HG2 0.04 -0.00 -0.13 -0.04 1.46 1.32 1yumC1 LYS 161 HG3 0.04 -0.02 0.02 -0.04 1.46 1.46 1yumC1 LYS 161 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1yumC1 LYS 161 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 1yumC1 LYS 161 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1yumC1 LYS 161 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1yumC1 GLY 162 H 0.07 0.06 0.10 -0.55 8.43 8.11 1yumC1 GLY 162 HA2 0.04 -0.00 0.35 -0.51 4.01 3.89 1yumC1 GLY 162 HA3 0.04 0.07 0.46 -0.51 4.01 4.08 1yumC1 PRO 163 HA -0.06 0.12 0.34 -0.51 4.44 4.33 1yumC1 PRO 163 HB2 -0.09 -0.01 0.01 -0.04 2.28 2.15 1yumC1 PRO 163 HB3 -0.04 0.27 0.17 -0.04 2.02 2.38 1yumC1 PRO 163 HG2 -0.08 0.00 0.04 -0.04 2.03 1.95 1yumC1 PRO 163 HG3 -0.04 0.02 0.11 -0.04 2.03 2.08 1yumC1 PRO 163 HD2 -0.03 0.09 0.22 -0.04 3.68 3.92 1yumC1 PRO 163 HD3 -0.01 0.03 0.19 -0.04 3.65 3.82 1yumC1 GLY 164 H -0.27 0.37 -0.20 -0.55 8.43 7.78 1yumC1 GLY 164 HA2 -1.75 -0.04 0.12 -0.51 4.01 1.83 1yumC1 GLY 164 HA3 -0.48 0.02 -0.02 -0.51 4.01 3.02 1yumC1 GLY 165 H -0.31 0.47 0.02 -0.55 8.43 8.06 1yumC1 GLY 165 HA2 -0.12 0.15 0.38 -0.51 4.01 3.90 1yumC1 GLY 165 HA3 -0.09 0.12 0.64 -0.51 4.01 4.16 1yumC1 GLN 166 H 0.19 0.08 -0.01 -0.55 8.47 8.18 1yumC1 GLN 166 HA 0.06 0.35 1.35 -0.75 4.36 5.36 1yumC1 GLN 166 HB2 0.18 -0.11 -0.06 -0.04 2.15 2.12 1yumC1 GLN 166 HB3 0.08 0.19 0.08 -0.04 2.02 2.33 1yumC1 GLN 166 HG2 0.07 0.10 -0.14 -0.04 2.40 2.38 1yumC1 GLN 166 HG3 0.15 -0.04 -0.26 -0.04 2.39 2.21 1yumC1 GLN 166 HE21 0.04 0.03 0.01 -0.04 6.97 7.01 1yumC1 GLN 166 HE22 0.05 0.08 -0.04 -0.04 7.69 7.74 1yumC1 ILE 167 H 0.04 0.65 0.20 -0.55 8.25 8.60 1yumC1 ILE 167 HA -0.06 0.29 1.15 -0.75 4.18 4.81 1yumC1 ILE 167 HB -0.04 -0.05 -0.07 -0.04 1.89 1.69 1yumC1 ILE 167 HG12 0.02 -0.03 -0.15 -0.04 1.49 1.29 1yumC1 ILE 167 HG13 0.03 -0.01 -0.35 -0.04 1.21 0.83 1yumC1 ILE 167 HG23 -0.43 -0.02 -0.03 -0.04 0.93 0.42 1yumC1 ILE 167 HD13 0.15 -0.01 -0.14 -0.04 0.88 0.83 1yumC1 THR 168 H -0.28 0.59 0.42 -0.55 8.28 8.46 1yumC1 THR 168 HA -0.07 0.11 0.60 -0.75 4.39 4.27 1yumC1 THR 168 HB 0.04 0.03 -0.24 -0.04 4.32 4.11 1yumC1 THR 168 HG23 0.14 -0.01 -0.15 -0.04 1.22 1.17 1yumC1 PHE 169 H 0.26 0.34 0.24 -0.55 8.34 8.63 1yumC1 PHE 169 HA 0.06 0.13 1.05 -0.75 4.62 5.10 1yumC1 PHE 169 HB2 0.04 0.02 0.09 -0.04 3.15 3.26 1yumC1 PHE 169 HB3 0.05 0.00 0.03 -0.04 3.06 3.11 1yumC1 PHE 169 HD2 0.10 0.03 -0.05 -0.04 7.28 7.32 1yumC1 PHE 169 HE2 -0.08 -0.00 -0.12 -0.04 7.38 7.14 1yumC1 PHE 169 HZ 0.12 -0.01 -0.12 -0.04 7.32 7.27 1yumC1 VAL 170 H 0.18 0.83 0.47 -0.55 8.24 9.18 1yumC1 VAL 170 HA 0.17 0.17 1.01 -0.75 4.13 4.74 1yumC1 VAL 170 HB 0.14 0.04 0.06 -0.04 2.12 2.31 1yumC1 VAL 170 HG13 0.27 -0.00 -0.22 -0.04 0.97 0.98 1yumC1 VAL 170 HG23 0.12 0.02 -0.11 -0.04 0.95 0.94 1yumC1 TRP 171 H 0.27 0.18 0.23 -0.55 7.97 8.10 1yumC1 TRP 171 HA 0.01 0.33 1.08 -0.75 4.62 5.29 1yumC1 TRP 171 HB2 -0.02 -0.01 0.02 -0.04 3.23 3.18 1yumC1 TRP 171 HB3 -0.01 -0.02 0.13 -0.04 3.23 3.29 1yumC1 TRP 171 HD1 -0.01 -0.03 -0.21 -0.04 7.22 6.92 1yumC1 TRP 171 HE1 -0.01 -0.04 -0.13 -0.04 10.20 9.98 1yumC1 TRP 171 HE3 -0.06 -0.01 -0.13 -0.04 7.59 7.35 1yumC1 TRP 171 HZ2 -0.02 -0.04 -0.03 -0.04 7.44 7.31 1yumC1 TRP 171 HZ3 -0.09 0.05 -0.22 -0.04 7.13 6.82 1yumC1 TRP 171 HH2 -0.04 -0.09 -0.15 -0.04 7.19 6.87 1yumC1 GLN 172 H -1.02 0.65 0.42 -0.55 8.47 7.98 1yumC1 GLN 172 HA -0.28 0.08 0.51 -0.75 4.36 3.92 1yumC1 GLN 172 HB2 -0.21 0.00 -0.08 -0.04 2.15 1.82 1yumC1 GLN 172 HB3 -0.20 -0.06 -0.07 -0.04 2.02 1.66 1yumC1 GLN 172 HG2 -0.07 -0.03 0.05 -0.04 2.40 2.32 1yumC1 GLN 172 HG3 -0.05 0.20 -0.08 -0.04 2.39 2.42 1yumC1 GLN 172 HE21 -0.05 0.09 -0.01 -0.04 6.97 6.96 1yumC1 GLN 172 HE22 -0.01 0.06 -0.13 -0.04 7.69 7.56 1yumC1 THR 173 H -0.18 0.16 0.01 -0.55 8.28 7.72 1yumC1 THR 173 HA -0.33 0.22 1.02 -0.75 4.39 4.55 1yumC1 THR 173 HB -0.03 0.04 0.15 -0.04 4.32 4.44 1yumC1 THR 173 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.11 1yumC1 PRO 174 HA -0.04 -0.02 0.37 -0.51 4.44 4.23 1yumC1 PRO 174 HB2 -0.03 0.08 -0.04 -0.04 2.28 2.25 1yumC1 PRO 174 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 1yumC1 PRO 174 HG2 -0.06 0.03 -0.01 -0.04 2.03 1.94 1yumC1 PRO 174 HG3 -0.07 0.01 -0.02 -0.04 2.03 1.91 1yumC1 PRO 174 HD2 -0.20 0.14 0.08 -0.04 3.68 3.66 1yumC1 PRO 174 HD3 -0.27 0.12 -0.59 -0.04 3.65 2.86 1yumC1 LEU 175 H -0.00 0.01 0.20 -0.55 8.37 8.03 1yumC1 LEU 175 HA -0.01 0.12 0.55 -0.75 4.35 4.25 1yumC1 LEU 175 HB2 0.00 -0.13 0.07 -0.04 1.64 1.54 1yumC1 LEU 175 HB3 -0.01 0.05 -0.01 -0.04 1.64 1.63 1yumC1 LEU 175 HG 0.00 -0.01 0.06 -0.04 1.64 1.65 1yumC1 LEU 175 HD13 0.02 0.02 -0.06 -0.04 0.93 0.87 1yumC1 LEU 175 HD23 -0.00 0.03 0.02 -0.04 0.89 0.90 1yumC1 ALA 176 H -0.02 0.18 0.11 -0.55 8.40 8.12 1yumC1 ALA 176 HA -0.03 0.12 0.42 -0.75 4.34 4.09 1yumC1 ALA 176 HB3 -0.02 0.02 0.16 -0.04 1.41 1.53 1yumC1 VAL 177 H -0.09 0.62 -0.02 -0.55 8.24 8.20 1yumC1 VAL 177 HA -0.14 0.24 0.94 -0.75 4.13 4.42 1yumC1 VAL 177 HB -0.43 -0.17 -0.01 -0.04 2.12 1.46 1yumC1 VAL 177 HG13 -0.28 0.04 0.04 -0.04 0.97 0.73 1yumC1 VAL 177 HG23 -0.08 0.02 -0.30 -0.04 0.95 0.55 1yumC1 SER 178 H -0.19 0.26 0.17 -0.55 8.46 8.16 1yumC1 SER 178 HA -0.14 0.20 0.76 -0.75 4.49 4.55 1yumC1 SER 178 HB2 0.01 0.03 0.16 -0.04 3.95 4.12 1yumC1 SER 178 HB3 -0.04 0.13 -0.22 -0.04 3.93 3.75 1yumC1 ALA 179 H 0.18 0.19 0.13 -0.55 8.40 8.36 1yumC1 ALA 179 HA 0.06 0.12 0.51 -0.75 4.34 4.27 1yumC1 ALA 179 HB3 0.18 0.12 -0.10 -0.04 1.41 1.57 1yumC1 THR 180 H 0.03 0.05 -0.11 -0.55 8.28 7.71 1yumC1 THR 180 HA -0.01 0.17 0.44 -0.75 4.39 4.23 1yumC1 THR 180 HB 0.00 -0.06 0.04 -0.04 4.32 4.26 1yumC1 THR 180 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 1yumC1 GLN 181 H -0.03 0.02 -0.26 -0.55 8.47 7.65 1yumC1 GLN 181 HA -0.02 0.10 0.50 -0.75 4.36 4.18 1yumC1 GLN 181 HB2 -0.03 0.04 0.08 -0.04 2.15 2.20 1yumC1 GLN 181 HB3 -0.05 -0.10 0.15 -0.04 2.02 1.97 1yumC1 GLN 181 HG2 -0.05 0.07 -0.47 -0.04 2.40 1.91 1yumC1 GLN 181 HG3 -0.03 0.03 -0.06 -0.04 2.39 2.28 1yumC1 GLN 181 HE21 -0.04 0.09 0.05 -0.04 6.97 7.03 1yumC1 GLN 181 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.62 1yumC1 ILE 182 H -0.07 0.40 -0.12 -0.55 8.25 7.91 1yumC1 ILE 182 HA -0.06 0.03 0.40 -0.75 4.18 3.80 1yumC1 ILE 182 HB -0.07 0.05 0.20 -0.04 1.89 2.03 1yumC1 ILE 182 HG12 -0.06 -0.00 -0.00 -0.04 1.49 1.39 1yumC1 ILE 182 HG13 -0.11 0.04 0.05 -0.04 1.21 1.15 1yumC1 ILE 182 HG23 -0.09 0.01 -0.15 -0.04 0.93 0.66 1yumC1 ILE 182 HD13 -0.03 -0.02 -0.15 -0.04 0.88 0.64 1yumC1 ARG 183 H -0.12 0.67 -0.07 -0.55 8.46 8.39 1yumC1 ARG 183 HA -0.25 0.07 0.53 -0.75 4.34 3.94 1yumC1 ARG 183 HB2 -0.07 0.04 0.18 -0.04 1.90 2.01 1yumC1 ARG 183 HB3 -0.04 -0.00 0.03 -0.04 1.80 1.74 1yumC1 ARG 183 HG2 -0.79 -0.05 0.04 -0.04 1.67 0.83 1yumC1 ARG 183 HG3 -0.24 0.15 0.14 -0.04 1.67 1.67 1yumC1 ARG 183 HD2 0.11 -0.02 0.02 -0.04 3.22 3.28 1yumC1 ARG 183 HD3 0.03 0.10 0.03 -0.04 3.22 3.34 1yumC1 ALA 184 H -0.03 0.39 -0.22 -0.55 8.40 8.00 1yumC1 ALA 184 HA 0.01 0.07 0.53 -0.75 4.34 4.20 1yumC1 ALA 184 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1yumC1 LEU 185 H -0.02 0.51 -0.12 -0.55 8.37 8.19 1yumC1 LEU 185 HA 0.00 0.01 0.49 -0.75 4.35 4.10 1yumC1 LEU 185 HB2 -0.02 0.07 0.10 -0.04 1.64 1.75 1yumC1 LEU 185 HB3 -0.00 -0.03 -0.17 -0.04 1.64 1.41 1yumC1 LEU 185 HG -0.01 0.09 0.03 -0.04 1.64 1.71 1yumC1 LEU 185 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 1yumC1 LEU 185 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1yumC1 LEU 186 H -0.01 0.47 -0.23 -0.55 8.37 8.05 1yumC1 LEU 186 HA 0.04 0.05 0.25 -0.75 4.35 3.93 1yumC1 LEU 186 HB2 0.06 0.10 0.11 -0.04 1.64 1.88 1yumC1 LEU 186 HB3 0.12 0.07 -0.05 -0.04 1.64 1.74 1yumC1 LEU 186 HG -0.01 0.06 0.04 -0.04 1.64 1.69 1yumC1 LEU 186 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.76 1yumC1 LEU 186 HD23 0.05 0.00 -0.07 -0.04 0.89 0.83 1yumC1 GLY 187 H 0.03 0.28 -0.36 -0.55 8.43 7.84 1yumC1 GLY 187 HA2 0.06 0.08 0.43 -0.51 4.01 4.06 1yumC1 GLY 187 HA3 0.04 -0.02 0.28 -0.51 4.01 3.80 1yumC1 ALA 188 H 0.02 0.42 -0.30 -0.55 8.40 8.00 1yumC1 ALA 188 HA 0.02 0.06 0.60 -0.75 4.34 4.26 1yumC1 ALA 188 HB3 0.01 -0.02 0.14 -0.04 1.41 1.50 1yumC1 GLY 189 H 0.03 0.36 -0.49 -0.55 8.43 7.79 1yumC1 GLY 189 HA2 0.04 0.05 0.30 -0.51 4.01 3.88 1yumC1 GLY 189 HA3 0.02 0.04 0.51 -0.51 4.01 4.07 1yumC1 ARG 190 H 0.02 0.32 -0.21 -0.55 8.46 8.03 1yumC1 ARG 190 HA 0.01 0.07 0.41 -0.75 4.34 4.08 1yumC1 ARG 190 HB2 0.01 -0.00 -0.05 -0.04 1.90 1.82 1yumC1 ARG 190 HB3 0.01 -0.07 0.08 -0.04 1.80 1.78 1yumC1 ARG 190 HG2 0.01 0.09 -0.17 -0.04 1.67 1.56 1yumC1 ARG 190 HG3 0.01 0.00 -0.01 -0.04 1.67 1.64 1yumC1 ARG 190 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 1yumC1 ARG 190 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.17 1yumC1 SER 191 H 0.01 0.10 0.13 -0.55 8.46 8.16 1yumC1 SER 191 HA -0.00 0.21 0.74 -0.75 4.49 4.68 1yumC1 SER 191 HB2 -0.00 0.08 0.06 -0.04 3.95 4.05 1yumC1 SER 191 HB3 0.01 0.02 0.12 -0.04 3.93 4.04 1yumC1 VAL 192 H -0.02 0.18 0.10 -0.55 8.24 7.96 1yumC1 VAL 192 HA -0.01 0.30 0.86 -0.75 4.13 4.53 1yumC1 VAL 192 HB -0.02 -0.09 0.11 -0.04 2.12 2.09 1yumC1 VAL 192 HG13 -0.01 0.07 -0.17 -0.04 0.97 0.82 1yumC1 VAL 192 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.82 1yumC1 ARG 193 H -0.08 0.06 -0.07 -0.55 8.46 7.81 1yumC1 ARG 193 HA -0.24 -0.01 0.52 -0.75 4.34 3.86 1yumC1 ARG 193 HB2 -0.22 0.02 0.11 -0.04 1.90 1.76 1yumC1 ARG 193 HB3 -0.30 0.05 0.00 -0.04 1.80 1.51 1yumC1 ARG 193 HG2 -1.85 0.01 -0.06 -0.04 1.67 -0.27 1yumC1 ARG 193 HG3 -0.53 -0.02 0.05 -0.04 1.67 1.14 1yumC1 ARG 193 HD2 -0.40 0.02 -0.04 -0.04 3.22 2.76 1yumC1 ARG 193 HD3 -0.54 0.01 -0.02 -0.04 3.22 2.63 1yumC1 PHE 194 H -0.29 0.15 0.19 -0.55 8.34 7.84 1yumC1 PHE 194 HA 0.01 0.02 0.31 -0.75 4.62 4.20 1yumC1 PHE 194 HB2 0.00 0.25 0.14 -0.04 3.15 3.49 1yumC1 PHE 194 HB3 0.00 -0.02 0.15 -0.04 3.06 3.15 1yumC1 PHE 194 HD2 0.01 0.05 -0.08 -0.04 7.28 7.22 1yumC1 PHE 194 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1yumC1 PHE 194 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 1yumC1 LEU 195 H 0.02 0.48 -0.30 -0.55 8.37 8.03 1yumC1 LEU 195 HA 0.03 0.17 0.92 -0.75 4.35 4.71 1yumC1 LEU 195 HB2 -0.01 0.11 0.02 -0.04 1.64 1.72 1yumC1 LEU 195 HB3 -0.05 -0.16 0.09 -0.04 1.64 1.48 1yumC1 LEU 195 HG 0.03 0.13 -0.29 -0.04 1.64 1.47 1yumC1 LEU 195 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.83 1yumC1 LEU 195 HD23 0.01 0.04 -0.10 -0.04 0.89 0.80 1yumC1 VAL 196 H 0.02 0.14 0.16 -0.55 8.24 8.01 1yumC1 VAL 196 HA 0.10 0.04 1.04 -0.75 4.13 4.55 1yumC1 VAL 196 HB 0.06 0.07 0.05 -0.04 2.12 2.27 1yumC1 VAL 196 HG13 0.08 0.00 -0.14 -0.04 0.97 0.87 1yumC1 VAL 196 HG23 0.01 0.05 -0.14 -0.04 0.95 0.83 1yumC1 PRO 197 HA 0.05 0.13 0.52 -0.51 4.44 4.62 1yumC1 PRO 197 HB2 0.01 -0.11 -0.05 -0.04 2.28 2.09 1yumC1 PRO 197 HB3 0.03 0.16 0.10 -0.04 2.02 2.27 1yumC1 PRO 197 HG2 0.01 0.12 -0.04 -0.04 2.03 2.07 1yumC1 PRO 197 HG3 0.04 0.07 -0.08 -0.04 2.03 2.03 1yumC1 PRO 197 HD2 0.04 0.15 0.04 -0.04 3.68 3.87 1yumC1 PRO 197 HD3 0.08 -0.00 -0.15 -0.04 3.65 3.54 1yumC1 ASP 198 H 0.03 0.23 0.17 -0.55 8.40 8.28 1yumC1 ASP 198 HA -0.03 0.05 0.32 -0.75 4.63 4.21 1yumC1 ASP 198 HB2 0.03 0.03 0.18 -0.04 2.71 2.90 1yumC1 ASP 198 HB3 0.01 0.07 -0.05 -0.04 2.70 2.68 1yumC1 ALA 199 H 0.02 0.17 -0.17 -0.55 8.40 7.87 1yumC1 ALA 199 HA 0.03 0.07 0.43 -0.75 4.34 4.11 1yumC1 ALA 199 HB3 0.02 0.05 0.01 -0.04 1.41 1.44 1yumC1 VAL 200 H 0.02 0.07 -0.56 -0.55 8.24 7.23 1yumC1 VAL 200 HA 0.04 0.08 0.56 -0.75 4.13 4.06 1yumC1 VAL 200 HB 0.03 0.04 0.02 -0.04 2.12 2.17 1yumC1 VAL 200 HG13 0.06 0.04 -0.12 -0.04 0.97 0.91 1yumC1 VAL 200 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.81 1yumC1 LEU 201 H 0.02 0.54 -0.15 -0.55 8.37 8.23 1yumC1 LEU 201 HA 0.02 0.00 0.34 -0.75 4.35 3.96 1yumC1 LEU 201 HB2 -0.05 0.01 0.02 -0.04 1.64 1.59 1yumC1 LEU 201 HB3 -0.04 0.15 0.12 -0.04 1.64 1.82 1yumC1 LEU 201 HG -0.15 -0.11 -0.00 -0.04 1.64 1.34 1yumC1 LEU 201 HD13 -0.07 0.01 -0.18 -0.04 0.93 0.66 1yumC1 LEU 201 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 1yumC1 ASN 202 H 0.02 0.49 -0.20 -0.55 8.53 8.30 1yumC1 ASN 202 HA -0.01 0.03 0.37 -0.75 4.76 4.40 1yumC1 ASN 202 HB2 0.04 0.07 0.11 -0.04 2.88 3.07 1yumC1 ASN 202 HB3 0.01 -0.01 0.00 -0.04 2.79 2.76 1yumC1 ASN 202 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 1yumC1 ASN 202 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 1yumC1 TYR 203 H 0.18 0.44 -0.23 -0.55 8.29 8.13 1yumC1 TYR 203 HA 0.13 0.03 0.42 -0.75 4.56 4.38 1yumC1 TYR 203 HB2 0.04 0.07 0.13 -0.04 3.06 3.25 1yumC1 TYR 203 HB3 0.03 0.05 0.16 -0.04 2.98 3.18 1yumC1 TYR 203 HD2 0.02 0.01 -0.16 -0.04 7.15 6.98 1yumC1 TYR 203 HE2 -0.17 -0.01 -0.04 -0.04 6.85 6.58 1yumC1 ILE 204 H 0.21 0.63 -0.00 -0.55 8.25 8.54 1yumC1 ILE 204 HA 0.15 -0.03 0.40 -0.75 4.18 3.94 1yumC1 ILE 204 HB 0.09 0.08 0.09 -0.04 1.89 2.12 1yumC1 ILE 204 HG12 0.19 0.10 -0.02 -0.04 1.49 1.72 1yumC1 ILE 204 HG13 0.19 -0.05 -0.09 -0.04 1.21 1.22 1yumC1 ILE 204 HG23 0.13 0.00 -0.24 -0.04 0.93 0.78 1yumC1 ILE 204 HD13 0.33 -0.01 -0.06 -0.04 0.88 1.10 1yumC1 GLU 205 H -0.01 0.52 -0.34 -0.55 8.60 8.22 1yumC1 GLU 205 HA -0.16 0.07 0.48 -0.75 4.29 3.92 1yumC1 GLU 205 HB2 -0.06 0.08 0.16 -0.04 2.09 2.23 1yumC1 GLU 205 HB3 -0.11 -0.04 0.04 -0.04 1.99 1.84 1yumC1 GLU 205 HG2 -0.04 0.03 -0.00 -0.04 2.34 2.29 1yumC1 GLU 205 HG3 -0.02 -0.00 -0.01 -0.04 2.34 2.27 1yumC1 ALA 206 H -0.13 0.73 0.04 -0.55 8.40 8.49 1yumC1 ALA 206 HA -0.28 0.02 0.40 -0.75 4.34 3.72 1yumC1 ALA 206 HB3 -0.23 -0.03 0.12 -0.04 1.41 1.24 1yumC1 HIS 207 H -0.17 0.45 -0.31 -0.55 8.41 7.84 1yumC1 HIS 207 HA -0.08 0.10 0.69 -0.75 4.63 4.59 1yumC1 HIS 207 HB2 -0.31 0.09 0.02 -0.04 3.26 3.02 1yumC1 HIS 207 HB3 -0.17 -0.05 0.07 -0.04 3.20 3.00 1yumC1 HIS 207 HD2 -0.15 -0.01 -0.00 -0.04 6.97 6.77 1yumC1 HIS 207 HE1 -0.49 -0.04 -0.04 -0.04 7.75 7.14 1yumC1 HIS 208 H -0.46 0.32 -0.36 -0.55 8.41 7.36 1yumC1 HIS 208 HA 0.01 0.08 0.37 -0.75 4.63 4.34 1yumC1 HIS 208 HB2 -0.01 0.03 0.05 -0.04 3.26 3.29 1yumC1 HIS 208 HB3 -0.00 -0.06 0.13 -0.04 3.20 3.23 1yumC1 HIS 208 HD2 -0.06 -0.02 -0.33 -0.04 6.97 6.51 1yumC1 HIS 208 HE1 -0.03 -0.11 0.02 -0.04 7.75 7.59 1yumC1 LEU 209 H 0.01 0.33 -0.02 -0.55 8.37 8.15 1yumC1 LEU 209 HA -0.10 0.17 0.66 -0.75 4.35 4.33 1yumC1 LEU 209 HB2 0.02 -0.07 0.04 -0.04 1.64 1.59 1yumC1 LEU 209 HB3 -0.53 -0.05 -0.01 -0.04 1.64 1.01 1yumC1 LEU 209 HG 0.02 0.01 -0.13 -0.04 1.64 1.49 1yumC1 LEU 209 HD13 0.11 -0.04 -0.08 -0.04 0.93 0.87 1yumC1 LEU 209 HD23 -0.08 0.04 -0.03 -0.04 0.89 0.79 1yumC1 TYR 210 H -0.25 0.19 0.06 -0.55 8.29 7.74 1yumC1 TYR 210 HA 0.04 0.05 0.27 -0.75 4.56 4.17 1yumC1 TYR 210 HB2 0.04 0.20 -0.19 -0.04 3.06 3.07 1yumC1 TYR 210 HB3 0.04 -0.00 0.14 -0.04 2.98 3.12 1yumC1 TYR 210 HD2 0.04 0.06 -0.14 -0.04 7.15 7.07 1yumC1 TYR 210 HE2 0.05 -0.04 -0.11 -0.04 6.85 6.71 1yumC1 ARG 211 H 0.08 0.09 -0.54 -0.55 8.46 7.53 1yumC1 ARG 211 HA 0.09 0.24 0.45 -0.75 4.34 4.36 1yumC1 ARG 211 HB2 0.07 0.06 -0.06 -0.04 1.90 1.93 1yumC1 ARG 211 HB3 0.06 -0.01 0.06 -0.04 1.80 1.86 1yumC1 ARG 211 HG2 0.10 0.07 -0.18 -0.04 1.67 1.62 1yumC1 ARG 211 HG3 0.15 -0.02 -0.06 -0.04 1.67 1.69 1yumC1 ARG 211 HD2 0.06 -0.03 0.05 -0.04 3.22 3.27 1yumC1 ARG 211 HD3 0.07 0.08 0.05 -0.04 3.22 3.38 1yumC1 ALA 212 H 0.04 0.12 0.16 -0.55 8.40 8.17 1yumC1 ALA 212 HA 0.04 0.13 0.68 -0.75 4.34 4.44 1yumC1 ALA 212 HB3 0.03 0.04 0.15 -0.04 1.41 1.58 1yumC1 PRO 213 HA 0.01 0.15 0.37 -0.51 4.44 4.46 1yumC1 PRO 213 HB2 0.01 -0.02 0.07 -0.04 2.28 2.30 1yumC1 PRO 213 HB3 0.01 0.01 0.05 -0.04 2.02 2.04 1yumC1 PRO 213 HG2 0.03 -0.01 0.06 -0.04 2.03 2.06 1yumC1 PRO 213 HG3 0.03 0.09 0.01 -0.04 2.03 2.12 1yumC1 PRO 213 HD2 0.03 0.04 0.16 -0.04 3.68 3.87 1yumC1 PRO 213 HD3 0.04 0.31 0.27 -0.04 3.65 4.22