============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 2 0.840 66.512 1.950 26.717 -99.200 -91.000 PHE 27 1.000 57.516 0.986 27.623 -99.200 -91.000 TYR 38 0.840 40.176 -4.875 32.532 -99.200 -91.000 PHE 83 1.000 50.245 5.609 37.216 -99.200 -91.000 HIS 102 0.900 37.043 -16.695 -3.337 -99.200 -91.000 TRP 109 1.040 37.096 -4.739 5.275 -99.200 -91.000 TRP6 109 1.020 39.131 -5.001 4.097 -99.200 -91.000 PHE 121 1.000 41.439 8.737 13.967 -99.200 -91.000 TYR 130 0.840 48.186 14.886 28.370 -99.200 -91.000 PHE 131 1.000 51.459 12.656 24.044 -99.200 -91.000 HIS 147 0.900 51.900 -10.774 7.073 -99.200 -91.000 TRP 152 1.040 49.522 -13.626 6.349 -99.200 -91.000 TRP6 152 1.020 49.032 -13.190 8.622 -99.200 -91.000 PHE 155 1.000 45.626 -14.680 8.560 -99.200 -91.000 HIS 157 0.900 40.820 -10.068 8.093 -99.200 -91.000 TYR 158 0.840 47.454 -8.702 11.126 -99.200 -91.000 TYR 176 0.840 49.550 16.082 15.386 -99.200 -91.000 PHE 200 1.000 53.971 -20.009 15.657 -99.200 -91.000 TYR 217 0.840 65.545 -16.422 17.147 -99.200 -91.000 TRP 230 1.040 66.799 2.565 21.081 -99.200 -91.000 TRP6 230 1.020 66.255 3.323 18.909 -99.200 -91.000 TYR 238 0.840 67.182 14.233 13.857 -99.200 -91.000 PHE 245 1.000 58.841 -3.771 8.758 -99.200 -91.000 TYR 253 0.840 60.621 -9.656 -1.174 -99.200 -91.000 PHE 256 1.000 62.980 -14.236 -4.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rwbB1 MET 1 HA -0.18 -0.04 0.17 -0.75 4.52 3.72 1rwbB1 MET 1 HB2 -0.22 -0.00 0.01 -0.04 2.15 1.90 1rwbB1 MET 1 HB3 -0.44 -0.02 -0.02 -0.04 2.03 1.51 1rwbB1 MET 1 HG2 -1.23 -0.01 -0.26 -0.04 2.63 1.09 1rwbB1 MET 1 HG3 -0.34 -0.01 -0.01 -0.04 2.56 2.15 1rwbB1 MET 1 HE3 -0.10 -0.00 -0.02 -0.04 2.10 1.94 1rwbB1 TYR 2 H -0.03 0.29 0.02 -0.55 8.29 8.01 1rwbB1 TYR 2 HA 0.02 0.11 0.94 -0.75 4.56 4.87 1rwbB1 TYR 2 HB2 0.02 0.08 0.18 -0.04 3.06 3.29 1rwbB1 TYR 2 HB3 0.00 -0.11 0.08 -0.04 2.98 2.91 1rwbB1 TYR 2 HD2 0.02 0.01 -0.04 -0.04 7.15 7.10 1rwbB1 TYR 2 HE2 0.17 -0.01 -0.10 -0.04 6.85 6.86 1rwbB1 LYS 3 H 0.06 0.22 0.06 -0.55 8.42 8.20 1rwbB1 LYS 3 HA 0.03 0.14 0.33 -0.75 4.32 4.07 1rwbB1 LYS 3 HB2 0.03 -0.05 0.08 -0.04 1.87 1.89 1rwbB1 LYS 3 HB3 0.02 0.05 0.04 -0.04 1.79 1.85 1rwbB1 LYS 3 HG2 0.01 0.05 0.01 -0.04 1.46 1.48 1rwbB1 LYS 3 HG3 0.01 0.02 0.05 -0.04 1.46 1.51 1rwbB1 LYS 3 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1rwbB1 LYS 3 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1rwbB1 LYS 3 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1rwbB1 LYS 3 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1rwbB1 ASP 4 H 0.07 -0.01 -0.21 -0.55 8.40 7.70 1rwbB1 ASP 4 HA 0.02 0.15 0.47 -0.75 4.63 4.51 1rwbB1 ASP 4 HB2 -0.01 0.11 0.12 -0.04 2.71 2.88 1rwbB1 ASP 4 HB3 0.01 -0.05 0.10 -0.04 2.70 2.72 1rwbB1 LEU 5 H 0.09 0.39 -0.38 -0.55 8.37 7.93 1rwbB1 LEU 5 HA 0.04 0.07 0.50 -0.75 4.35 4.21 1rwbB1 LEU 5 HB2 0.14 0.23 0.14 -0.04 1.64 2.10 1rwbB1 LEU 5 HB3 0.17 -0.05 0.04 -0.04 1.64 1.76 1rwbB1 LEU 5 HG 0.09 -0.17 -0.03 -0.04 1.64 1.50 1rwbB1 LEU 5 HD13 0.18 0.02 0.01 -0.04 0.93 1.11 1rwbB1 LEU 5 HD23 0.09 0.01 -0.24 -0.04 0.89 0.70 1rwbB1 GLU 6 H 0.04 0.23 -0.23 -0.55 8.60 8.09 1rwbB1 GLU 6 HA 0.02 0.15 0.26 -0.75 4.29 3.96 1rwbB1 GLU 6 HB2 0.02 -0.01 0.12 -0.04 2.09 2.18 1rwbB1 GLU 6 HB3 0.01 0.02 0.14 -0.04 1.99 2.12 1rwbB1 GLU 6 HG2 -0.00 -0.01 -0.20 -0.04 2.34 2.09 1rwbB1 GLU 6 HG3 0.00 0.08 0.11 -0.04 2.34 2.49 1rwbB1 GLY 7 H -0.03 0.54 0.30 -0.55 8.43 8.69 1rwbB1 GLY 7 HA2 -0.06 -0.03 0.39 -0.51 4.01 3.81 1rwbB1 GLY 7 HA3 -0.02 0.05 0.43 -0.51 4.01 3.96 1rwbB1 LYS 8 H -0.02 0.51 -0.43 -0.55 8.42 7.92 1rwbB1 LYS 8 HA -0.03 0.06 0.55 -0.75 4.32 4.14 1rwbB1 LYS 8 HB2 -0.02 0.09 0.07 -0.04 1.87 1.97 1rwbB1 LYS 8 HB3 -0.05 -0.12 -0.07 -0.04 1.79 1.51 1rwbB1 LYS 8 HG2 -0.01 0.19 -0.14 -0.04 1.46 1.46 1rwbB1 LYS 8 HG3 -0.01 -0.06 -0.01 -0.04 1.46 1.33 1rwbB1 LYS 8 HD2 -0.03 -0.13 0.00 -0.04 1.69 1.50 1rwbB1 LYS 8 HD3 -0.02 0.02 -0.10 -0.04 1.68 1.54 1rwbB1 LYS 8 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1rwbB1 LYS 8 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.85 1rwbB1 VAL 9 H -0.03 0.10 0.11 -0.55 8.24 7.88 1rwbB1 VAL 9 HA -0.16 0.33 0.85 -0.75 4.13 4.39 1rwbB1 VAL 9 HB 0.03 -0.23 0.01 -0.04 2.12 1.88 1rwbB1 VAL 9 HG13 0.10 0.05 -0.15 -0.04 0.97 0.93 1rwbB1 VAL 9 HG23 -0.00 0.04 -0.13 -0.04 0.95 0.81 1rwbB1 VAL 10 H -0.14 0.93 0.38 -0.55 8.24 8.86 1rwbB1 VAL 10 HA -0.17 0.26 1.13 -0.75 4.13 4.59 1rwbB1 VAL 10 HB -0.31 -0.01 0.06 -0.04 2.12 1.82 1rwbB1 VAL 10 HG13 -0.70 -0.03 -0.22 -0.04 0.97 -0.03 1rwbB1 VAL 10 HG23 -0.54 0.03 -0.22 -0.04 0.95 0.19 1rwbB1 VAL 11 H -0.09 0.72 0.43 -0.55 8.24 8.76 1rwbB1 VAL 11 HA -0.02 0.19 1.07 -0.75 4.13 4.61 1rwbB1 VAL 11 HB -0.06 -0.02 0.22 -0.04 2.12 2.22 1rwbB1 VAL 11 HG13 -0.05 -0.02 -0.16 -0.04 0.97 0.70 1rwbB1 VAL 11 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.85 1rwbB1 ILE 12 H -0.01 0.67 0.26 -0.55 8.25 8.62 1rwbB1 ILE 12 HA -0.01 0.29 1.12 -0.75 4.18 4.82 1rwbB1 ILE 12 HB 0.03 -0.07 0.11 -0.04 1.89 1.92 1rwbB1 ILE 12 HG12 -0.03 0.07 -0.24 -0.04 1.49 1.24 1rwbB1 ILE 12 HG13 -0.04 0.00 -0.54 -0.04 1.21 0.59 1rwbB1 ILE 12 HG23 0.05 0.03 -0.09 -0.04 0.93 0.88 1rwbB1 ILE 12 HD13 0.13 -0.00 -0.21 -0.04 0.88 0.75 1rwbB1 THR 13 H -0.01 0.55 0.33 -0.55 8.28 8.60 1rwbB1 THR 13 HA -0.01 0.11 0.54 -0.75 4.39 4.26 1rwbB1 THR 13 HB -0.02 -0.03 0.12 -0.04 4.32 4.35 1rwbB1 THR 13 HG23 -0.03 0.10 0.02 -0.04 1.22 1.26 1rwbB1 GLY 14 H 0.00 0.15 0.13 -0.55 8.43 8.17 1rwbB1 GLY 14 HA2 0.03 -0.01 0.37 -0.51 4.01 3.89 1rwbB1 GLY 14 HA3 0.03 -0.01 0.38 -0.51 4.01 3.89 1rwbB1 SER 15 H 0.05 0.23 -0.05 -0.55 8.46 8.14 1rwbB1 SER 15 HA 0.05 0.06 0.65 -0.75 4.49 4.50 1rwbB1 SER 15 HB2 0.06 0.07 -0.03 -0.04 3.95 4.01 1rwbB1 SER 15 HB3 0.05 0.07 -0.15 -0.04 3.93 3.86 1rwbB1 SER 16 H 0.06 0.08 -0.23 -0.55 8.46 7.83 1rwbB1 SER 16 HA 0.06 0.15 0.60 -0.75 4.49 4.54 1rwbB1 SER 16 HB2 0.04 0.20 -0.19 -0.04 3.95 3.96 1rwbB1 SER 16 HB3 0.11 -0.03 -0.09 -0.04 3.93 3.88 1rwbB1 THR 17 H 0.04 0.17 -0.07 -0.55 8.28 7.88 1rwbB1 THR 17 HA 0.03 0.27 0.85 -0.75 4.39 4.79 1rwbB1 THR 17 HB 0.03 -0.09 0.18 -0.04 4.32 4.39 1rwbB1 THR 17 HG23 0.03 0.01 -0.16 -0.04 1.22 1.06 1rwbB1 GLY 18 H 0.03 0.16 0.18 -0.55 8.43 8.25 1rwbB1 GLY 18 HA2 0.03 0.10 0.40 -0.51 4.01 4.04 1rwbB1 GLY 18 HA3 0.03 -0.01 0.45 -0.51 4.01 3.97 1rwbB1 LEU 19 H 0.04 0.16 0.19 -0.55 8.37 8.22 1rwbB1 LEU 19 HA 0.05 0.03 0.43 -0.75 4.35 4.10 1rwbB1 LEU 19 HB2 0.05 0.07 0.10 -0.04 1.64 1.83 1rwbB1 LEU 19 HB3 0.05 0.06 0.01 -0.04 1.64 1.72 1rwbB1 LEU 19 HG 0.05 -0.08 0.08 -0.04 1.64 1.65 1rwbB1 LEU 19 HD13 0.05 0.04 -0.02 -0.04 0.93 0.96 1rwbB1 LEU 19 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 1rwbB1 GLY 20 H 0.05 0.16 -0.05 -0.55 8.43 8.04 1rwbB1 GLY 20 HA2 0.07 0.07 0.31 -0.51 4.01 3.95 1rwbB1 GLY 20 HA3 0.05 0.18 0.25 -0.51 4.01 3.99 1rwbB1 LYS 21 H 0.05 0.39 -0.44 -0.55 8.42 7.87 1rwbB1 LYS 21 HA 0.06 0.25 0.35 -0.75 4.32 4.22 1rwbB1 LYS 21 HB2 0.04 -0.05 -0.57 -0.04 1.87 1.24 1rwbB1 LYS 21 HB3 0.04 0.08 -0.30 -0.04 1.79 1.57 1rwbB1 LYS 21 HG2 0.04 0.00 -0.36 -0.04 1.46 1.10 1rwbB1 LYS 21 HG3 0.04 0.01 -0.10 -0.04 1.46 1.36 1rwbB1 LYS 21 HD2 0.03 0.17 -0.01 -0.04 1.69 1.84 1rwbB1 LYS 21 HD3 0.03 -0.12 -0.07 -0.04 1.68 1.49 1rwbB1 LYS 21 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 1rwbB1 LYS 21 HE3 0.03 0.02 -0.10 -0.04 2.99 2.89 1rwbB1 SER 22 H 0.05 0.44 -0.22 -0.55 8.46 8.18 1rwbB1 SER 22 HA 0.04 0.04 0.31 -0.75 4.49 4.12 1rwbB1 SER 22 HB2 0.04 -0.03 -0.01 -0.04 3.95 3.90 1rwbB1 SER 22 HB3 0.04 0.12 0.07 -0.04 3.93 4.11 1rwbB1 MET 23 H 0.07 0.58 -0.18 -0.55 8.47 8.40 1rwbB1 MET 23 HA 0.02 -0.01 0.41 -0.75 4.52 4.19 1rwbB1 MET 23 HB2 0.15 0.12 0.08 -0.04 2.15 2.46 1rwbB1 MET 23 HB3 0.33 0.02 -0.05 -0.04 2.03 2.29 1rwbB1 MET 23 HG2 0.07 -0.10 -0.02 -0.04 2.63 2.54 1rwbB1 MET 23 HG3 0.08 0.16 -0.00 -0.04 2.56 2.76 1rwbB1 MET 23 HE3 0.08 -0.01 -0.24 -0.04 2.10 1.88 1rwbB1 ALA 24 H 0.12 0.47 -0.25 -0.55 8.40 8.19 1rwbB1 ALA 24 HA 0.19 0.04 0.28 -0.75 4.34 4.11 1rwbB1 ALA 24 HB3 0.09 0.03 0.06 -0.04 1.41 1.54 1rwbB1 ILE 25 H 0.07 0.44 -0.23 -0.55 8.25 7.98 1rwbB1 ILE 25 HA 0.05 0.08 0.42 -0.75 4.18 3.98 1rwbB1 ILE 25 HB 0.03 0.04 0.08 -0.04 1.89 2.00 1rwbB1 ILE 25 HG12 0.04 -0.00 -0.09 -0.04 1.49 1.39 1rwbB1 ILE 25 HG13 0.05 0.17 0.02 -0.04 1.21 1.40 1rwbB1 ILE 25 HG23 0.02 0.00 -0.17 -0.04 0.93 0.75 1rwbB1 ILE 25 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.73 1rwbB1 ARG 26 H 0.02 0.60 -0.08 -0.55 8.46 8.44 1rwbB1 ARG 26 HA -0.03 0.02 0.40 -0.75 4.34 3.97 1rwbB1 ARG 26 HB2 -0.06 -0.06 0.05 -0.04 1.90 1.79 1rwbB1 ARG 26 HB3 -0.18 0.07 0.14 -0.04 1.80 1.79 1rwbB1 ARG 26 HG2 -0.15 0.01 -0.22 -0.04 1.67 1.27 1rwbB1 ARG 26 HG3 -0.27 0.04 -0.23 -0.04 1.67 1.17 1rwbB1 ARG 26 HD2 -0.05 0.01 0.05 -0.04 3.22 3.19 1rwbB1 ARG 26 HD3 -0.03 -0.07 -0.07 -0.04 3.22 3.00 1rwbB1 PHE 27 H 0.10 0.66 -0.20 -0.55 8.34 8.35 1rwbB1 PHE 27 HA 0.03 0.04 0.34 -0.75 4.62 4.28 1rwbB1 PHE 27 HB2 0.01 0.07 0.01 -0.04 3.15 3.20 1rwbB1 PHE 27 HB3 -0.00 0.02 -0.11 -0.04 3.06 2.93 1rwbB1 PHE 27 HD2 0.02 0.07 -0.14 -0.04 7.28 7.19 1rwbB1 PHE 27 HE2 -0.00 -0.03 -0.13 -0.04 7.38 7.17 1rwbB1 PHE 27 HZ -0.01 0.13 -0.33 -0.04 7.32 7.07 1rwbB1 ALA 28 H 0.11 0.25 -0.50 -0.55 8.40 7.71 1rwbB1 ALA 28 HA 0.05 0.19 0.45 -0.75 4.34 4.28 1rwbB1 ALA 28 HB3 0.05 0.04 0.12 -0.04 1.41 1.57 1rwbB1 THR 29 H 0.03 0.48 -0.12 -0.55 8.28 8.12 1rwbB1 THR 29 HA 0.01 0.08 0.44 -0.75 4.39 4.17 1rwbB1 THR 29 HB -0.01 0.15 0.15 -0.04 4.32 4.58 1rwbB1 THR 29 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1rwbB1 GLU 30 H 0.05 0.22 -0.57 -0.55 8.60 7.76 1rwbB1 GLU 30 HA 0.04 0.11 0.55 -0.75 4.29 4.23 1rwbB1 GLU 30 HB2 0.14 0.08 0.07 -0.04 2.09 2.34 1rwbB1 GLU 30 HB3 0.13 -0.05 0.13 -0.04 1.99 2.16 1rwbB1 GLU 30 HG2 -0.02 0.28 -0.03 -0.04 2.34 2.54 1rwbB1 GLU 30 HG3 0.06 -0.10 -0.04 -0.04 2.34 2.21 1rwbB1 LYS 31 H 0.03 0.35 -0.86 -0.55 8.42 7.39 1rwbB1 LYS 31 HA 0.01 0.15 0.30 -0.75 4.32 4.03 1rwbB1 LYS 31 HB2 0.02 0.08 -0.16 -0.04 1.87 1.77 1rwbB1 LYS 31 HB3 0.00 -0.11 0.22 -0.04 1.79 1.87 1rwbB1 LYS 31 HG2 0.01 0.07 0.02 -0.04 1.46 1.52 1rwbB1 LYS 31 HG3 0.01 0.10 -0.15 -0.04 1.46 1.38 1rwbB1 LYS 31 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 1rwbB1 LYS 31 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1rwbB1 LYS 31 HE2 0.00 0.04 -0.07 -0.04 2.99 2.93 1rwbB1 LYS 31 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 1rwbB1 ALA 32 H 0.06 0.43 -0.23 -0.55 8.40 8.12 1rwbB1 ALA 32 HA -0.04 -0.05 0.74 -0.75 4.34 4.24 1rwbB1 ALA 32 HB3 0.06 0.05 0.01 -0.04 1.41 1.49 1rwbB1 LYS 33 H -0.20 0.67 0.20 -0.55 8.42 8.53 1rwbB1 LYS 33 HA -0.38 0.16 0.79 -0.75 4.32 4.14 1rwbB1 LYS 33 HB2 -0.66 -0.02 0.01 -0.04 1.87 1.15 1rwbB1 LYS 33 HB3 -2.24 -0.05 -0.04 -0.04 1.79 -0.58 1rwbB1 LYS 33 HG2 -0.47 -0.03 -0.02 -0.04 1.46 0.89 1rwbB1 LYS 33 HG3 -0.29 -0.02 -0.07 -0.04 1.46 1.04 1rwbB1 LYS 33 HD2 -0.25 0.10 -0.06 -0.04 1.69 1.44 1rwbB1 LYS 33 HD3 -0.47 -0.04 -0.01 -0.04 1.68 1.13 1rwbB1 LYS 33 HE2 -0.08 -0.01 0.04 -0.04 2.99 2.90 1rwbB1 LYS 33 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 1rwbB1 VAL 34 H -0.11 0.55 0.33 -0.55 8.24 8.45 1rwbB1 VAL 34 HA -0.04 0.32 1.21 -0.75 4.13 4.87 1rwbB1 VAL 34 HB 0.05 -0.03 0.07 -0.04 2.12 2.17 1rwbB1 VAL 34 HG13 0.05 -0.05 -0.19 -0.04 0.97 0.74 1rwbB1 VAL 34 HG23 0.04 0.09 -0.27 -0.04 0.95 0.77 1rwbB1 VAL 35 H 0.04 0.78 0.38 -0.55 8.24 8.89 1rwbB1 VAL 35 HA 0.13 0.14 1.01 -0.75 4.13 4.65 1rwbB1 VAL 35 HB 0.03 -0.06 0.24 -0.04 2.12 2.30 1rwbB1 VAL 35 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.80 1rwbB1 VAL 35 HG23 0.16 0.00 -0.13 -0.04 0.95 0.94 1rwbB1 VAL 36 H 0.08 0.66 0.27 -0.55 8.24 8.70 1rwbB1 VAL 36 HA 0.05 0.12 0.72 -0.75 4.13 4.27 1rwbB1 VAL 36 HB 0.09 0.14 0.08 -0.04 2.12 2.39 1rwbB1 VAL 36 HG13 0.11 -0.08 -0.24 -0.04 0.97 0.71 1rwbB1 VAL 36 HG23 0.07 0.01 -0.08 -0.04 0.95 0.91 1rwbB1 ASN 37 H 0.06 0.11 0.21 -0.55 8.53 8.36 1rwbB1 ASN 37 HA -0.03 0.32 0.94 -0.75 4.76 5.23 1rwbB1 ASN 37 HB2 -0.05 0.18 -0.09 -0.04 2.88 2.88 1rwbB1 ASN 37 HB3 -0.01 0.02 0.22 -0.04 2.79 2.98 1rwbB1 ASN 37 HD21 -0.15 0.10 0.01 -0.04 7.03 6.95 1rwbB1 ASN 37 HD22 -0.19 0.51 0.06 -0.04 7.74 8.07 1rwbB1 TYR 38 H -0.37 0.53 0.13 -0.55 8.29 8.03 1rwbB1 TYR 38 HA 0.01 0.04 0.77 -0.75 4.56 4.62 1rwbB1 TYR 38 HB2 0.00 -0.07 -0.03 -0.04 3.06 2.92 1rwbB1 TYR 38 HB3 0.01 0.03 -0.18 -0.04 2.98 2.79 1rwbB1 TYR 38 HD2 0.00 -0.07 -0.56 -0.04 7.15 6.48 1rwbB1 TYR 38 HE2 -0.00 0.12 -0.48 -0.04 6.85 6.45 1rwbB1 ARG 39 H 0.11 0.07 0.15 -0.55 8.46 8.23 1rwbB1 ARG 39 HA -0.05 0.28 0.58 -0.75 4.34 4.39 1rwbB1 ARG 39 HB2 0.02 -0.02 0.16 -0.04 1.90 2.02 1rwbB1 ARG 39 HB3 0.05 -0.05 0.16 -0.04 1.80 1.91 1rwbB1 ARG 39 HG2 0.01 0.04 -0.12 -0.04 1.67 1.57 1rwbB1 ARG 39 HG3 -0.01 -0.03 0.08 -0.04 1.67 1.68 1rwbB1 ARG 39 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 1rwbB1 ARG 39 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1rwbB1 SER 40 H 0.15 -0.03 0.06 -0.55 8.46 8.09 1rwbB1 SER 40 HA 0.08 0.34 1.12 -0.75 4.49 5.27 1rwbB1 SER 40 HB2 0.05 0.07 -0.01 -0.04 3.95 4.02 1rwbB1 SER 40 HB3 0.05 0.03 -0.02 -0.04 3.93 3.95 1rwbB1 LYS 41 H 0.11 0.07 0.15 -0.55 8.42 8.20 1rwbB1 LYS 41 HA 0.09 0.33 1.00 -0.75 4.32 4.99 1rwbB1 LYS 41 HB2 -0.02 -0.05 0.11 -0.04 1.87 1.87 1rwbB1 LYS 41 HB3 -0.04 -0.03 0.08 -0.04 1.79 1.76 1rwbB1 LYS 41 HG2 0.03 0.14 -0.05 -0.04 1.46 1.54 1rwbB1 LYS 41 HG3 0.03 -0.08 -0.26 -0.04 1.46 1.11 1rwbB1 LYS 41 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1rwbB1 LYS 41 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 1rwbB1 LYS 41 HE2 0.01 0.05 -0.02 -0.04 2.99 2.99 1rwbB1 LYS 41 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1rwbB1 GLU 42 H -0.18 0.30 0.11 -0.55 8.60 8.28 1rwbB1 GLU 42 HA -1.63 0.05 0.33 -0.75 4.29 2.29 1rwbB1 GLU 42 HB2 -0.31 0.06 0.06 -0.04 2.09 1.86 1rwbB1 GLU 42 HB3 -0.31 0.06 0.03 -0.04 1.99 1.72 1rwbB1 GLU 42 HG2 -0.09 -0.05 0.08 -0.04 2.34 2.24 1rwbB1 GLU 42 HG3 -0.12 0.03 -0.11 -0.04 2.34 2.10 1rwbB1 ASP 43 H -0.17 0.05 -0.42 -0.55 8.40 7.31 1rwbB1 ASP 43 HA -0.10 0.14 0.35 -0.75 4.63 4.27 1rwbB1 ASP 43 HB2 -0.06 -0.06 0.02 -0.04 2.71 2.56 1rwbB1 ASP 43 HB3 -0.05 0.08 -0.02 -0.04 2.70 2.67 1rwbB1 GLU 44 H -0.14 0.24 -0.20 -0.55 8.60 7.95 1rwbB1 GLU 44 HA -0.04 0.10 0.36 -0.75 4.29 3.96 1rwbB1 GLU 44 HB2 -0.02 -0.04 0.14 -0.04 2.09 2.14 1rwbB1 GLU 44 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 1rwbB1 GLU 44 HG2 0.02 0.01 -0.05 -0.04 2.34 2.28 1rwbB1 GLU 44 HG3 0.01 0.05 0.08 -0.04 2.34 2.44 1rwbB1 ALA 45 H -0.24 0.23 -0.43 -0.55 8.40 7.41 1rwbB1 ALA 45 HA 0.01 0.11 0.57 -0.75 4.34 4.27 1rwbB1 ALA 45 HB3 -0.02 0.02 -0.07 -0.04 1.41 1.31 1rwbB1 ASN 46 H -0.08 0.42 -0.28 -0.55 8.53 8.06 1rwbB1 ASN 46 HA -0.02 0.07 0.39 -0.75 4.76 4.44 1rwbB1 ASN 46 HB2 -0.05 0.14 0.17 -0.04 2.88 3.10 1rwbB1 ASN 46 HB3 -0.02 0.01 0.05 -0.04 2.79 2.79 1rwbB1 ASN 46 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.95 1rwbB1 ASN 46 HD22 -0.02 0.01 -0.00 -0.04 7.74 7.69 1rwbB1 SER 47 H -0.01 0.22 -0.24 -0.55 8.46 7.88 1rwbB1 SER 47 HA 0.00 0.08 0.35 -0.75 4.49 4.17 1rwbB1 SER 47 HB2 0.00 0.00 0.10 -0.04 3.95 4.01 1rwbB1 SER 47 HB3 0.01 0.08 0.15 -0.04 3.93 4.12 1rwbB1 VAL 48 H 0.02 0.16 -0.12 -0.55 8.24 7.75 1rwbB1 VAL 48 HA 0.03 0.05 0.37 -0.75 4.13 3.82 1rwbB1 VAL 48 HB 0.04 0.04 0.08 -0.04 2.12 2.25 1rwbB1 VAL 48 HG13 0.05 0.03 -0.08 -0.04 0.97 0.93 1rwbB1 VAL 48 HG23 0.04 0.02 0.17 -0.04 0.95 1.14 1rwbB1 LEU 49 H 0.02 0.48 -0.12 -0.55 8.37 8.20 1rwbB1 LEU 49 HA 0.04 0.07 0.33 -0.75 4.35 4.03 1rwbB1 LEU 49 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 1rwbB1 LEU 49 HB3 0.03 0.04 -0.07 -0.04 1.64 1.59 1rwbB1 LEU 49 HG 0.03 0.08 -0.09 -0.04 1.64 1.63 1rwbB1 LEU 49 HD13 0.02 -0.03 -0.15 -0.04 0.93 0.73 1rwbB1 LEU 49 HD23 0.06 0.02 -0.34 -0.04 0.89 0.59 1rwbB1 GLU 50 H 0.01 0.50 -0.28 -0.55 8.60 8.29 1rwbB1 GLU 50 HA 0.01 0.06 0.53 -0.75 4.29 4.14 1rwbB1 GLU 50 HB2 0.01 0.08 0.14 -0.04 2.09 2.28 1rwbB1 GLU 50 HB3 0.01 -0.04 0.05 -0.04 1.99 1.96 1rwbB1 GLU 50 HG2 0.00 0.27 0.10 -0.04 2.34 2.67 1rwbB1 GLU 50 HG3 0.00 -0.08 -0.00 -0.04 2.34 2.22 1rwbB1 GLU 51 H 0.02 0.40 -0.20 -0.55 8.60 8.28 1rwbB1 GLU 51 HA 0.02 0.01 0.40 -0.75 4.29 3.97 1rwbB1 GLU 51 HB2 0.03 0.17 0.18 -0.04 2.09 2.43 1rwbB1 GLU 51 HB3 0.02 -0.05 -0.02 -0.04 1.99 1.91 1rwbB1 GLU 51 HG2 0.02 0.25 0.10 -0.04 2.34 2.67 1rwbB1 GLU 51 HG3 0.02 -0.11 -0.03 -0.04 2.34 2.18 1rwbB1 ILE 52 H 0.03 0.46 -0.20 -0.55 8.25 7.99 1rwbB1 ILE 52 HA 0.03 0.04 0.42 -0.75 4.18 3.92 1rwbB1 ILE 52 HB 0.04 0.05 0.03 -0.04 1.89 1.97 1rwbB1 ILE 52 HG12 0.05 0.03 -0.12 -0.04 1.49 1.41 1rwbB1 ILE 52 HG13 0.04 0.09 -0.07 -0.04 1.21 1.23 1rwbB1 ILE 52 HG23 0.04 0.05 -0.33 -0.04 0.93 0.65 1rwbB1 ILE 52 HD13 0.06 -0.04 -0.23 -0.04 0.88 0.63 1rwbB1 LYS 53 H 0.03 0.40 -0.23 -0.55 8.42 8.06 1rwbB1 LYS 53 HA 0.02 0.18 0.35 -0.75 4.32 4.12 1rwbB1 LYS 53 HB2 0.02 0.05 0.21 -0.04 1.87 2.11 1rwbB1 LYS 53 HB3 0.02 -0.05 0.00 -0.04 1.79 1.72 1rwbB1 LYS 53 HG2 0.03 0.03 0.05 -0.04 1.46 1.53 1rwbB1 LYS 53 HG3 0.03 0.16 0.08 -0.04 1.46 1.69 1rwbB1 LYS 53 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 1rwbB1 LYS 53 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1rwbB1 LYS 53 HE2 0.02 0.02 0.00 -0.04 2.99 3.00 1rwbB1 LYS 53 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 1rwbB1 LYS 54 H 0.02 0.51 -0.21 -0.55 8.42 8.18 1rwbB1 LYS 54 HA 0.01 -0.03 0.36 -0.75 4.32 3.91 1rwbB1 LYS 54 HB2 0.01 0.06 0.16 -0.04 1.87 2.06 1rwbB1 LYS 54 HB3 0.01 0.19 0.12 -0.04 1.79 2.07 1rwbB1 LYS 54 HG2 0.01 0.01 -0.08 -0.04 1.46 1.36 1rwbB1 LYS 54 HG3 0.01 -0.05 0.07 -0.04 1.46 1.45 1rwbB1 LYS 54 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1rwbB1 LYS 54 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 1rwbB1 LYS 54 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1rwbB1 LYS 54 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1rwbB1 VAL 55 H 0.02 0.32 -0.41 -0.55 8.24 7.62 1rwbB1 VAL 55 HA 0.01 0.10 0.71 -0.75 4.13 4.19 1rwbB1 VAL 55 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 1rwbB1 VAL 55 HG13 0.01 0.02 -0.02 -0.04 0.97 0.95 1rwbB1 VAL 55 HG23 0.02 0.04 -0.12 -0.04 0.95 0.85 1rwbB1 GLY 56 H 0.01 0.58 -0.37 -0.55 8.43 8.11 1rwbB1 GLY 56 HA2 0.01 0.00 0.33 -0.51 4.01 3.85 1rwbB1 GLY 56 HA3 0.01 0.00 0.50 -0.51 4.01 4.02 1rwbB1 GLY 57 H 0.02 0.40 -0.12 -0.55 8.43 8.18 1rwbB1 GLY 57 HA2 0.01 0.15 0.55 -0.51 4.01 4.20 1rwbB1 GLY 57 HA3 0.02 -0.03 0.25 -0.51 4.01 3.73 1rwbB1 GLU 58 H -0.02 0.29 0.19 -0.55 8.60 8.51 1rwbB1 GLU 58 HA 0.07 0.11 0.81 -0.75 4.29 4.52 1rwbB1 GLU 58 HB2 0.01 0.06 0.05 -0.04 2.09 2.17 1rwbB1 GLU 58 HB3 -0.09 -0.02 0.09 -0.04 1.99 1.92 1rwbB1 GLU 58 HG2 0.32 -0.03 -0.03 -0.04 2.34 2.57 1rwbB1 GLU 58 HG3 0.12 -0.00 0.05 -0.04 2.34 2.46 1rwbB1 ALA 59 H 0.15 0.26 0.21 -0.55 8.40 8.47 1rwbB1 ALA 59 HA 0.32 0.23 0.61 -0.75 4.34 4.75 1rwbB1 ALA 59 HB3 0.09 0.01 -0.08 -0.04 1.41 1.39 1rwbB1 ILE 60 H 0.17 0.52 0.41 -0.55 8.25 8.80 1rwbB1 ILE 60 HA 0.05 0.14 0.74 -0.75 4.18 4.36 1rwbB1 ILE 60 HB -0.01 -0.01 0.08 -0.04 1.89 1.91 1rwbB1 ILE 60 HG12 -0.01 0.08 -0.00 -0.04 1.49 1.51 1rwbB1 ILE 60 HG13 0.03 -0.10 -0.14 -0.04 1.21 0.96 1rwbB1 ILE 60 HG23 -0.08 0.01 -0.12 -0.04 0.93 0.70 1rwbB1 ILE 60 HD13 -0.16 0.01 -0.14 -0.04 0.88 0.55 1rwbB1 ALA 61 H 0.07 0.22 0.15 -0.55 8.40 8.30 1rwbB1 ALA 61 HA 0.13 0.22 0.82 -0.75 4.34 4.75 1rwbB1 ALA 61 HB3 0.18 -0.02 -0.06 -0.04 1.41 1.46 1rwbB1 VAL 62 H 0.04 0.67 0.21 -0.55 8.24 8.61 1rwbB1 VAL 62 HA -0.01 0.13 0.96 -0.75 4.13 4.45 1rwbB1 VAL 62 HB -0.07 0.01 0.06 -0.04 2.12 2.08 1rwbB1 VAL 62 HG13 -0.09 0.06 -0.11 -0.04 0.97 0.78 1rwbB1 VAL 62 HG23 -0.03 0.01 -0.25 -0.04 0.95 0.64 1rwbB1 LYS 63 H -0.25 0.13 0.08 -0.55 8.42 7.83 1rwbB1 LYS 63 HA -1.28 0.13 0.49 -0.75 4.32 2.91 1rwbB1 LYS 63 HB2 -0.27 -0.07 -0.01 -0.04 1.87 1.48 1rwbB1 LYS 63 HB3 -0.16 0.01 0.07 -0.04 1.79 1.67 1rwbB1 LYS 63 HG2 -0.14 -0.05 -0.21 -0.04 1.46 1.02 1rwbB1 LYS 63 HG3 -0.22 0.06 -0.11 -0.04 1.46 1.15 1rwbB1 LYS 63 HD2 0.13 0.01 -0.04 -0.04 1.69 1.75 1rwbB1 LYS 63 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1rwbB1 LYS 63 HE2 -0.01 -0.09 0.02 -0.04 2.99 2.87 1rwbB1 LYS 63 HE3 0.02 0.20 0.16 -0.04 2.99 3.33 1rwbB1 GLY 64 H -0.29 0.47 0.29 -0.55 8.43 8.35 1rwbB1 GLY 64 HA2 -0.11 -0.03 0.40 -0.51 4.01 3.75 1rwbB1 GLY 64 HA3 -0.13 0.15 0.33 -0.51 4.01 3.84 1rwbB1 ASP 65 H -0.06 0.20 0.15 -0.55 8.40 8.14 1rwbB1 ASP 65 HA -0.03 0.10 0.82 -0.75 4.63 4.76 1rwbB1 ASP 65 HB2 -0.03 0.12 0.11 -0.04 2.71 2.87 1rwbB1 ASP 65 HB3 -0.02 -0.04 0.19 -0.04 2.70 2.79 1rwbB1 VAL 66 H -0.03 0.18 0.06 -0.55 8.24 7.91 1rwbB1 VAL 66 HA -0.04 0.15 0.33 -0.75 4.13 3.82 1rwbB1 VAL 66 HB -0.02 0.12 0.12 -0.04 2.12 2.30 1rwbB1 VAL 66 HG13 -0.03 -0.00 -0.01 -0.04 0.97 0.88 1rwbB1 VAL 66 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 1rwbB1 THR 67 H -0.01 -0.02 -0.50 -0.55 8.28 7.20 1rwbB1 THR 67 HA 0.01 0.27 0.68 -0.75 4.39 4.59 1rwbB1 THR 67 HB 0.01 0.03 0.03 -0.04 4.32 4.34 1rwbB1 THR 67 HG23 -0.00 0.02 -0.29 -0.04 1.22 0.91 1rwbB1 VAL 68 H -0.02 0.43 -0.22 -0.55 8.24 7.88 1rwbB1 VAL 68 HA -0.01 0.16 0.84 -0.75 4.13 4.37 1rwbB1 VAL 68 HB -0.03 0.07 0.25 -0.04 2.12 2.37 1rwbB1 VAL 68 HG13 -0.02 -0.05 -0.03 -0.04 0.97 0.83 1rwbB1 VAL 68 HG23 -0.01 0.00 -0.05 -0.04 0.95 0.85 1rwbB1 GLU 69 H -0.00 0.26 0.08 -0.55 8.60 8.39 1rwbB1 GLU 69 HA -0.03 0.12 0.30 -0.75 4.29 3.93 1rwbB1 GLU 69 HB2 0.01 0.08 0.11 -0.04 2.09 2.24 1rwbB1 GLU 69 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.02 1rwbB1 GLU 69 HG2 -0.03 -0.02 -0.20 -0.04 2.34 2.06 1rwbB1 GLU 69 HG3 -0.03 0.03 0.02 -0.04 2.34 2.33 1rwbB1 SER 70 H -0.02 0.12 -0.08 -0.55 8.46 7.93 1rwbB1 SER 70 HA -0.03 0.12 0.44 -0.75 4.49 4.26 1rwbB1 SER 70 HB2 -0.03 0.07 0.04 -0.04 3.95 3.99 1rwbB1 SER 70 HB3 -0.02 0.05 0.08 -0.04 3.93 4.00 1rwbB1 ASP 71 H -0.04 0.15 -0.39 -0.55 8.40 7.57 1rwbB1 ASP 71 HA -0.06 0.10 0.45 -0.75 4.63 4.37 1rwbB1 ASP 71 HB2 -0.04 0.31 0.23 -0.04 2.71 3.17 1rwbB1 ASP 71 HB3 -0.06 -0.09 0.01 -0.04 2.70 2.52 1rwbB1 VAL 72 H -0.05 0.43 -0.10 -0.55 8.24 7.97 1rwbB1 VAL 72 HA -0.07 0.02 0.39 -0.75 4.13 3.71 1rwbB1 VAL 72 HB -0.07 0.11 0.08 -0.04 2.12 2.20 1rwbB1 VAL 72 HG13 -0.10 -0.03 -0.32 -0.04 0.97 0.48 1rwbB1 VAL 72 HG23 -0.05 0.05 -0.05 -0.04 0.95 0.86 1rwbB1 ILE 73 H -0.06 0.51 -0.10 -0.55 8.25 8.04 1rwbB1 ILE 73 HA -0.09 0.06 0.36 -0.75 4.18 3.75 1rwbB1 ILE 73 HB -0.05 0.02 0.14 -0.04 1.89 1.96 1rwbB1 ILE 73 HG12 -0.07 0.02 0.01 -0.04 1.49 1.40 1rwbB1 ILE 73 HG13 -0.07 0.11 0.06 -0.04 1.21 1.27 1rwbB1 ILE 73 HG23 -0.06 0.00 -0.11 -0.04 0.93 0.73 1rwbB1 ILE 73 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.69 1rwbB1 ASN 74 H -0.06 0.51 -0.22 -0.55 8.53 8.21 1rwbB1 ASN 74 HA -0.07 0.02 0.36 -0.75 4.76 4.32 1rwbB1 ASN 74 HB2 -0.05 0.03 0.13 -0.04 2.88 2.95 1rwbB1 ASN 74 HB3 -0.06 0.09 0.16 -0.04 2.79 2.93 1rwbB1 ASN 74 HD21 -0.06 -0.04 -0.06 -0.04 7.03 6.83 1rwbB1 ASN 74 HD22 -0.07 0.10 -0.08 -0.04 7.74 7.64 1rwbB1 LEU 75 H -0.08 0.43 -0.36 -0.55 8.37 7.82 1rwbB1 LEU 75 HA -0.08 0.00 0.34 -0.75 4.35 3.86 1rwbB1 LEU 75 HB2 -0.09 0.06 0.06 -0.04 1.64 1.63 1rwbB1 LEU 75 HB3 -0.08 0.15 0.09 -0.04 1.64 1.75 1rwbB1 LEU 75 HG -0.07 0.01 -0.23 -0.04 1.64 1.32 1rwbB1 LEU 75 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 1rwbB1 LEU 75 HD23 -0.07 -0.03 -0.15 -0.04 0.89 0.61 1rwbB1 VAL 76 H -0.11 0.42 -0.24 -0.55 8.24 7.77 1rwbB1 VAL 76 HA -0.14 0.05 0.48 -0.75 4.13 3.77 1rwbB1 VAL 76 HB -0.14 0.09 0.10 -0.04 2.12 2.13 1rwbB1 VAL 76 HG13 -0.25 0.02 -0.19 -0.04 0.97 0.51 1rwbB1 VAL 76 HG23 -0.15 -0.00 -0.07 -0.04 0.95 0.69 1rwbB1 GLN 77 H -0.11 0.52 -0.09 -0.55 8.47 8.24 1rwbB1 GLN 77 HA -0.13 0.05 0.33 -0.75 4.36 3.86 1rwbB1 GLN 77 HB2 -0.08 0.04 0.14 -0.04 2.15 2.21 1rwbB1 GLN 77 HB3 -0.07 -0.03 0.01 -0.04 2.02 1.89 1rwbB1 GLN 77 HG2 -0.08 0.23 0.03 -0.04 2.40 2.54 1rwbB1 GLN 77 HG3 -0.06 -0.07 -0.04 -0.04 2.39 2.18 1rwbB1 GLN 77 HE21 -0.07 0.04 -0.08 -0.04 6.97 6.83 1rwbB1 GLN 77 HE22 -0.09 -0.00 -0.05 -0.04 7.69 7.51 1rwbB1 SER 78 H -0.09 0.66 -0.20 -0.55 8.46 8.28 1rwbB1 SER 78 HA -0.09 -0.00 0.33 -0.75 4.49 3.97 1rwbB1 SER 78 HB2 -0.08 0.11 0.07 -0.04 3.95 4.01 1rwbB1 SER 78 HB3 -0.09 -0.06 -0.04 -0.04 3.93 3.70 1rwbB1 ALA 79 H -0.10 0.37 -0.33 -0.55 8.40 7.79 1rwbB1 ALA 79 HA -0.04 -0.00 0.40 -0.75 4.34 3.94 1rwbB1 ALA 79 HB3 -0.04 0.05 0.07 -0.04 1.41 1.45 1rwbB1 ILE 80 H -0.15 0.44 -0.19 -0.55 8.25 7.80 1rwbB1 ILE 80 HA -0.09 0.07 0.17 -0.75 4.18 3.58 1rwbB1 ILE 80 HB -0.16 0.06 0.04 -0.04 1.89 1.78 1rwbB1 ILE 80 HG12 -0.60 -0.07 -0.27 -0.04 1.49 0.50 1rwbB1 ILE 80 HG13 -0.34 0.12 -0.05 -0.04 1.21 0.89 1rwbB1 ILE 80 HG23 -0.08 0.01 -0.21 -0.04 0.93 0.60 1rwbB1 ILE 80 HD13 -0.63 -0.03 -0.15 -0.04 0.88 0.03 1rwbB1 LYS 81 H -0.10 0.51 -0.23 -0.55 8.42 8.05 1rwbB1 LYS 81 HA -0.06 0.05 0.45 -0.75 4.32 4.01 1rwbB1 LYS 81 HB2 -0.07 -0.01 0.04 -0.04 1.87 1.78 1rwbB1 LYS 81 HB3 -0.09 0.02 0.10 -0.04 1.79 1.77 1rwbB1 LYS 81 HG2 -0.08 0.03 -0.18 -0.04 1.46 1.19 1rwbB1 LYS 81 HG3 -0.05 -0.03 0.02 -0.04 1.46 1.36 1rwbB1 LYS 81 HD2 -0.05 -0.04 -0.05 -0.04 1.69 1.51 1rwbB1 LYS 81 HD3 -0.07 -0.01 -0.05 -0.04 1.68 1.51 1rwbB1 LYS 81 HE2 -0.05 0.02 -0.05 -0.04 2.99 2.87 1rwbB1 LYS 81 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1rwbB1 GLU 82 H -0.18 0.51 -0.18 -0.55 8.60 8.20 1rwbB1 GLU 82 HA -0.23 0.05 0.58 -0.75 4.29 3.94 1rwbB1 GLU 82 HB2 -0.31 -0.07 0.08 -0.04 2.09 1.74 1rwbB1 GLU 82 HB3 -0.57 0.08 0.14 -0.04 1.99 1.59 1rwbB1 GLU 82 HG2 -0.80 -0.09 -0.10 -0.04 2.34 1.32 1rwbB1 GLU 82 HG3 -1.54 0.05 -0.28 -0.04 2.34 0.53 1rwbB1 PHE 83 H -0.09 0.72 0.06 -0.55 8.34 8.48 1rwbB1 PHE 83 HA -0.01 0.20 0.94 -0.75 4.62 5.00 1rwbB1 PHE 83 HB2 -0.03 0.11 0.04 -0.04 3.15 3.24 1rwbB1 PHE 83 HB3 -0.01 -0.00 0.12 -0.04 3.06 3.12 1rwbB1 PHE 83 HD2 -0.02 0.05 -0.08 -0.04 7.28 7.19 1rwbB1 PHE 83 HE2 -0.01 0.00 -0.23 -0.04 7.38 7.11 1rwbB1 PHE 83 HZ 0.00 -0.10 -0.27 -0.04 7.32 6.91 1rwbB1 GLY 84 H 0.01 0.24 -0.29 -0.55 8.43 7.85 1rwbB1 GLY 84 HA2 0.02 0.08 0.37 -0.51 4.01 3.98 1rwbB1 GLY 84 HA3 0.06 0.03 0.44 -0.51 4.01 4.03 1rwbB1 LYS 85 H 0.08 0.21 -0.47 -0.55 8.42 7.68 1rwbB1 LYS 85 HA 0.07 0.10 0.56 -0.75 4.32 4.29 1rwbB1 LYS 85 HB2 0.19 -0.06 0.09 -0.04 1.87 2.05 1rwbB1 LYS 85 HB3 0.12 0.11 -0.24 -0.04 1.79 1.75 1rwbB1 LYS 85 HG2 0.08 0.14 -0.17 -0.04 1.46 1.46 1rwbB1 LYS 85 HG3 0.08 -0.11 -0.40 -0.04 1.46 0.98 1rwbB1 LYS 85 HD2 0.07 -0.02 -0.09 -0.04 1.69 1.61 1rwbB1 LYS 85 HD3 0.06 0.00 -0.07 -0.04 1.68 1.63 1rwbB1 LYS 85 HE2 0.03 0.06 0.01 -0.04 2.99 3.05 1rwbB1 LYS 85 HE3 0.01 -0.19 0.04 -0.04 2.99 2.81 1rwbB1 LEU 86 H 0.24 0.35 0.11 -0.55 8.37 8.53 1rwbB1 LEU 86 HA 0.03 0.09 0.66 -0.75 4.35 4.37 1rwbB1 LEU 86 HB2 -0.26 0.02 -0.15 -0.04 1.64 1.21 1rwbB1 LEU 86 HB3 -0.26 0.01 -0.01 -0.04 1.64 1.33 1rwbB1 LEU 86 HG 0.19 0.04 -0.40 -0.04 1.64 1.43 1rwbB1 LEU 86 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.83 1rwbB1 LEU 86 HD23 -0.29 -0.01 -0.07 -0.04 0.89 0.47 1rwbB1 ASP 87 H 0.06 0.57 0.35 -0.55 8.40 8.84 1rwbB1 ASP 87 HA 0.10 0.22 1.08 -0.75 4.63 5.28 1rwbB1 ASP 87 HB2 -0.03 -0.02 0.10 -0.04 2.71 2.72 1rwbB1 ASP 87 HB3 -0.04 0.09 0.04 -0.04 2.70 2.74 1rwbB1 VAL 88 H 0.00 0.53 0.39 -0.55 8.24 8.60 1rwbB1 VAL 88 HA 0.03 0.36 1.09 -0.75 4.13 4.86 1rwbB1 VAL 88 HB -0.26 -0.12 0.08 -0.04 2.12 1.78 1rwbB1 VAL 88 HG13 -0.13 -0.00 -0.17 -0.04 0.97 0.62 1rwbB1 VAL 88 HG23 -0.12 0.03 -0.23 -0.04 0.95 0.59 1rwbB1 MET 89 H 0.08 0.69 0.36 -0.55 8.47 9.05 1rwbB1 MET 89 HA -0.04 0.11 1.05 -0.75 4.52 4.89 1rwbB1 MET 89 HB2 -0.04 0.01 0.01 -0.04 2.15 2.09 1rwbB1 MET 89 HB3 0.02 0.04 0.20 -0.04 2.03 2.25 1rwbB1 MET 89 HG2 -0.10 0.15 -0.09 -0.04 2.63 2.55 1rwbB1 MET 89 HG3 -0.05 -0.09 -0.32 -0.04 2.56 2.06 1rwbB1 MET 89 HE3 -0.08 -0.04 -0.09 -0.04 2.10 1.85 1rwbB1 ILE 90 H -0.04 0.77 0.32 -0.55 8.25 8.75 1rwbB1 ILE 90 HA -0.00 0.44 1.20 -0.75 4.18 5.06 1rwbB1 ILE 90 HB -0.00 -0.07 0.22 -0.04 1.89 2.00 1rwbB1 ILE 90 HG12 -0.00 0.05 -0.18 -0.04 1.49 1.32 1rwbB1 ILE 90 HG13 -0.11 0.04 -0.29 -0.04 1.21 0.81 1rwbB1 ILE 90 HG23 0.05 -0.02 -0.19 -0.04 0.93 0.73 1rwbB1 ILE 90 HD13 0.06 -0.01 -0.16 -0.04 0.88 0.74 1rwbB1 ASN 91 H -0.00 0.52 0.22 -0.55 8.53 8.72 1rwbB1 ASN 91 HA -0.01 -0.07 0.74 -0.75 4.76 4.66 1rwbB1 ASN 91 HB2 -0.00 0.02 0.29 -0.04 2.88 3.15 1rwbB1 ASN 91 HB3 -0.01 0.01 0.10 -0.04 2.79 2.86 1rwbB1 ASN 91 HD21 -0.04 -0.01 -0.22 -0.04 7.03 6.72 1rwbB1 ASN 91 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 1rwbB1 ASN 92 H 0.01 0.06 0.23 -0.55 8.53 8.28 1rwbB1 ASN 92 HA 0.03 0.20 0.89 -0.75 4.76 5.12 1rwbB1 ASN 92 HB2 0.04 -0.01 -0.12 -0.04 2.88 2.74 1rwbB1 ASN 92 HB3 0.03 0.36 0.07 -0.04 2.79 3.21 1rwbB1 ASN 92 HD21 0.05 -0.26 0.00 -0.04 7.03 6.78 1rwbB1 ASN 92 HD22 0.04 0.25 -0.16 -0.04 7.74 7.83 1rwbB1 ALA 93 H 0.01 -0.10 -0.06 -0.55 8.40 7.70 1rwbB1 ALA 93 HA 0.02 -0.02 0.34 -0.75 4.34 3.93 1rwbB1 ALA 93 HB3 0.00 -0.03 0.00 -0.04 1.41 1.34 1rwbB1 GLY 94 H 0.04 0.15 0.26 -0.55 8.43 8.33 1rwbB1 GLY 94 HA2 0.02 0.09 0.48 -0.51 4.01 4.10 1rwbB1 GLY 94 HA3 0.07 0.15 0.34 -0.51 4.01 4.06 1rwbB1 LEU 95 H 0.08 0.33 0.22 -0.55 8.37 8.46 1rwbB1 LEU 95 HA 0.06 0.09 0.54 -0.75 4.35 4.29 1rwbB1 LEU 95 HB2 0.02 0.01 0.15 -0.04 1.64 1.78 1rwbB1 LEU 95 HB3 0.02 0.07 -0.18 -0.04 1.64 1.51 1rwbB1 LEU 95 HG -0.02 -0.00 -0.25 -0.04 1.64 1.33 1rwbB1 LEU 95 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.79 1rwbB1 LEU 95 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.81 1rwbB1 GLU 96 H 0.04 0.34 0.24 -0.55 8.60 8.68 1rwbB1 GLU 96 HA -0.02 0.07 0.65 -0.75 4.29 4.24 1rwbB1 GLU 96 HB2 0.08 -0.02 0.03 -0.04 2.09 2.15 1rwbB1 GLU 96 HB3 -0.06 0.08 -0.22 -0.04 1.99 1.75 1rwbB1 GLU 96 HG2 0.01 -0.08 -0.03 -0.04 2.34 2.20 1rwbB1 GLU 96 HG3 0.10 0.05 -0.33 -0.04 2.34 2.12 1rwbB1 ASN 97 H 0.19 0.26 0.14 -0.55 8.53 8.58 1rwbB1 ASN 97 HA 0.03 0.14 0.57 -0.75 4.76 4.74 1rwbB1 ASN 97 HB2 -0.01 0.08 0.10 -0.04 2.88 3.00 1rwbB1 ASN 97 HB3 0.04 0.08 -0.12 -0.04 2.79 2.74 1rwbB1 ASN 97 HD21 0.05 -0.11 -0.09 -0.04 7.03 6.84 1rwbB1 ASN 97 HD22 -0.01 0.11 -0.10 -0.04 7.74 7.69 1rwbB1 PRO 98 HA -1.14 0.47 0.84 -0.51 4.44 4.10 1rwbB1 PRO 98 HB2 -0.43 -0.00 0.03 -0.04 2.28 1.83 1rwbB1 PRO 98 HB3 -0.94 0.03 0.07 -0.04 2.02 1.13 1rwbB1 PRO 98 HG2 -0.19 0.03 0.17 -0.04 2.03 1.99 1rwbB1 PRO 98 HG3 -0.12 0.05 0.09 -0.04 2.03 2.00 1rwbB1 PRO 98 HD2 -0.10 0.10 0.25 -0.04 3.68 3.89 1rwbB1 PRO 98 HD3 -0.05 0.12 0.12 -0.04 3.65 3.80 1rwbB1 VAL 99 H -0.48 0.62 0.38 -0.55 8.24 8.22 1rwbB1 VAL 99 HA -0.20 0.10 0.51 -0.75 4.13 3.79 1rwbB1 VAL 99 HB -0.23 -0.09 -0.05 -0.04 2.12 1.71 1rwbB1 VAL 99 HG13 -0.14 0.02 -0.10 -0.04 0.97 0.71 1rwbB1 VAL 99 HG23 -0.14 0.02 -0.27 -0.04 0.95 0.52 1rwbB1 SER 100 H -0.16 0.20 0.10 -0.55 8.46 8.05 1rwbB1 SER 100 HA -0.10 -0.00 0.59 -0.75 4.49 4.23 1rwbB1 SER 100 HB2 -0.19 0.05 0.14 -0.04 3.95 3.90 1rwbB1 SER 100 HB3 -0.03 -0.02 0.05 -0.04 3.93 3.89 1rwbB1 SER 101 H -0.02 0.09 0.26 -0.55 8.46 8.24 1rwbB1 SER 101 HA -0.06 0.08 0.40 -0.75 4.49 4.15 1rwbB1 SER 101 HB2 0.05 0.01 0.19 -0.04 3.95 4.16 1rwbB1 SER 101 HB3 0.01 0.11 0.05 -0.04 3.93 4.07 1rwbB1 HIS 102 H 0.18 0.08 -0.10 -0.55 8.41 8.03 1rwbB1 HIS 102 HA -0.06 0.14 0.37 -0.75 4.63 4.32 1rwbB1 HIS 102 HB2 -0.04 0.07 0.12 -0.04 3.26 3.38 1rwbB1 HIS 102 HB3 -0.03 -0.02 0.10 -0.04 3.20 3.20 1rwbB1 HIS 102 HD2 -0.03 0.04 -0.10 -0.04 6.97 6.84 1rwbB1 HIS 102 HE1 -0.03 -0.00 -0.02 -0.04 7.75 7.66 1rwbB1 GLU 103 H -0.35 0.25 -0.62 -0.55 8.60 7.34 1rwbB1 GLU 103 HA -0.20 0.20 0.81 -0.75 4.29 4.35 1rwbB1 GLU 103 HB2 -0.31 -0.02 0.03 -0.04 2.09 1.75 1rwbB1 GLU 103 HB3 -0.20 -0.02 0.13 -0.04 1.99 1.86 1rwbB1 GLU 103 HG2 -0.29 0.08 -0.05 -0.04 2.34 2.04 1rwbB1 GLU 103 HG3 -1.21 -0.11 -0.21 -0.04 2.34 0.78 1rwbB1 MET 104 H -0.13 0.41 -0.12 -0.55 8.47 8.08 1rwbB1 MET 104 HA -0.09 -0.02 0.53 -0.75 4.52 4.18 1rwbB1 MET 104 HB2 -0.13 -0.01 -0.05 -0.04 2.15 1.92 1rwbB1 MET 104 HB3 -0.06 0.12 0.13 -0.04 2.03 2.18 1rwbB1 MET 104 HG2 0.07 0.15 -0.25 -0.04 2.63 2.55 1rwbB1 MET 104 HG3 -0.07 -0.06 -0.01 -0.04 2.56 2.38 1rwbB1 MET 104 HE3 -0.66 -0.02 -0.03 -0.04 2.10 1.35 1rwbB1 SER 105 H -0.02 0.07 0.20 -0.55 8.46 8.17 1rwbB1 SER 105 HA -0.02 0.22 0.50 -0.75 4.49 4.44 1rwbB1 SER 105 HB2 0.01 -0.04 0.16 -0.04 3.95 4.04 1rwbB1 SER 105 HB3 -0.01 0.19 0.15 -0.04 3.93 4.22 1rwbB1 LEU 106 H 0.01 0.24 0.19 -0.55 8.37 8.26 1rwbB1 LEU 106 HA 0.07 0.13 0.43 -0.75 4.35 4.22 1rwbB1 LEU 106 HB2 0.00 0.05 0.18 -0.04 1.64 1.83 1rwbB1 LEU 106 HB3 0.05 0.02 0.00 -0.04 1.64 1.67 1rwbB1 LEU 106 HG -0.05 0.06 0.05 -0.04 1.64 1.66 1rwbB1 LEU 106 HD13 0.02 0.02 -0.00 -0.04 0.93 0.92 1rwbB1 LEU 106 HD23 0.09 -0.01 0.04 -0.04 0.89 0.98 1rwbB1 SER 107 H 0.06 0.09 -0.12 -0.55 8.46 7.94 1rwbB1 SER 107 HA 0.08 0.11 0.36 -0.75 4.49 4.29 1rwbB1 SER 107 HB2 0.04 0.06 0.09 -0.04 3.95 4.09 1rwbB1 SER 107 HB3 0.04 -0.04 0.07 -0.04 3.93 3.95 1rwbB1 ASP 108 H 0.09 0.06 -0.25 -0.55 8.40 7.75 1rwbB1 ASP 108 HA 0.10 0.07 0.38 -0.75 4.63 4.43 1rwbB1 ASP 108 HB2 0.08 0.00 0.13 -0.04 2.71 2.88 1rwbB1 ASP 108 HB3 0.14 0.04 -0.08 -0.04 2.70 2.76 1rwbB1 TRP 109 H 0.31 0.56 -0.17 -0.55 7.97 8.12 1rwbB1 TRP 109 HA 0.22 -0.06 0.39 -0.75 4.62 4.41 1rwbB1 TRP 109 HB2 0.02 0.01 0.04 -0.04 3.23 3.25 1rwbB1 TRP 109 HB3 0.03 0.09 0.18 -0.04 3.23 3.48 1rwbB1 TRP 109 HD1 0.03 0.03 -0.14 -0.04 7.22 7.10 1rwbB1 TRP 109 HE1 0.03 0.03 -0.07 -0.04 10.20 10.15 1rwbB1 TRP 109 HE3 0.04 -0.08 -0.05 -0.04 7.59 7.46 1rwbB1 TRP 109 HZ2 0.04 0.05 -0.04 -0.04 7.44 7.45 1rwbB1 TRP 109 HZ3 0.07 -0.05 -0.33 -0.04 7.13 6.77 1rwbB1 TRP 109 HH2 0.06 0.05 -0.04 -0.04 7.19 7.22 1rwbB1 ASN 110 H 0.30 0.75 -0.10 -0.55 8.53 8.93 1rwbB1 ASN 110 HA 0.04 -0.01 0.36 -0.75 4.76 4.40 1rwbB1 ASN 110 HB2 0.13 0.10 0.15 -0.04 2.88 3.22 1rwbB1 ASN 110 HB3 0.08 -0.04 -0.03 -0.04 2.79 2.76 1rwbB1 ASN 110 HD21 0.12 0.00 -0.02 -0.04 7.03 7.09 1rwbB1 ASN 110 HD22 0.10 -0.02 -0.05 -0.04 7.74 7.72 1rwbB1 LYS 111 H 0.06 0.57 -0.14 -0.55 8.42 8.36 1rwbB1 LYS 111 HA 0.00 -0.01 0.36 -0.75 4.32 3.92 1rwbB1 LYS 111 HB2 0.04 0.10 0.13 -0.04 1.87 2.09 1rwbB1 LYS 111 HB3 0.02 0.07 0.09 -0.04 1.79 1.94 1rwbB1 LYS 111 HG2 -0.00 -0.05 -0.08 -0.04 1.46 1.28 1rwbB1 LYS 111 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 1rwbB1 LYS 111 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1rwbB1 LYS 111 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.57 1rwbB1 LYS 111 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1rwbB1 LYS 111 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1rwbB1 VAL 112 H -0.06 0.47 -0.24 -0.55 8.24 7.85 1rwbB1 VAL 112 HA -0.12 0.01 0.42 -0.75 4.13 3.70 1rwbB1 VAL 112 HB -0.34 0.09 0.11 -0.04 2.12 1.94 1rwbB1 VAL 112 HG13 -0.32 0.01 -0.20 -0.04 0.97 0.42 1rwbB1 VAL 112 HG23 -0.43 -0.00 -0.09 -0.04 0.95 0.39 1rwbB1 ILE 113 H -0.33 0.57 0.03 -0.55 8.25 7.97 1rwbB1 ILE 113 HA -0.26 0.03 0.41 -0.75 4.18 3.60 1rwbB1 ILE 113 HB -0.27 0.04 0.12 -0.04 1.89 1.75 1rwbB1 ILE 113 HG12 -1.22 0.16 0.09 -0.04 1.49 0.48 1rwbB1 ILE 113 HG13 -1.06 -0.02 -0.03 -0.04 1.21 0.06 1rwbB1 ILE 113 HG23 -0.10 -0.01 -0.09 -0.04 0.93 0.69 1rwbB1 ILE 113 HD13 -0.64 -0.00 -0.02 -0.04 0.88 0.18 1rwbB1 ASP 114 H -0.09 0.78 -0.08 -0.55 8.40 8.47 1rwbB1 ASP 114 HA -0.02 -0.03 0.40 -0.75 4.63 4.23 1rwbB1 ASP 114 HB2 -0.01 0.15 0.12 -0.04 2.71 2.93 1rwbB1 ASP 114 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 1rwbB1 THR 115 H -0.05 0.51 -0.15 -0.55 8.28 8.04 1rwbB1 THR 115 HA -0.01 -0.02 0.35 -0.75 4.39 3.95 1rwbB1 THR 115 HB -0.03 0.12 0.14 -0.04 4.32 4.51 1rwbB1 THR 115 HG23 -0.01 -0.01 -0.31 -0.04 1.22 0.85 1rwbB1 ASN 116 H -0.07 0.57 0.06 -0.55 8.53 8.54 1rwbB1 ASN 116 HA -0.04 0.17 0.42 -0.75 4.76 4.55 1rwbB1 ASN 116 HB2 -0.15 0.04 0.14 -0.04 2.88 2.87 1rwbB1 ASN 116 HB3 -0.16 0.02 0.00 -0.04 2.79 2.62 1rwbB1 ASN 116 HD21 0.12 0.23 0.20 -0.04 7.03 7.54 1rwbB1 ASN 116 HD22 -0.31 -0.01 0.08 -0.04 7.74 7.46 1rwbB1 LEU 117 H -0.08 0.44 -0.00 -0.55 8.37 8.18 1rwbB1 LEU 117 HA -0.02 0.20 0.86 -0.75 4.35 4.64 1rwbB1 LEU 117 HB2 -0.08 -0.00 0.16 -0.04 1.64 1.67 1rwbB1 LEU 117 HB3 -0.07 0.07 0.24 -0.04 1.64 1.84 1rwbB1 LEU 117 HG -0.03 -0.03 -0.18 -0.04 1.64 1.36 1rwbB1 LEU 117 HD13 -0.01 0.03 -0.14 -0.04 0.93 0.77 1rwbB1 LEU 117 HD23 -0.04 -0.00 0.01 -0.04 0.89 0.82 1rwbB1 THR 118 H -0.01 0.42 0.17 -0.55 8.28 8.31 1rwbB1 THR 118 HA 0.12 0.01 0.42 -0.75 4.39 4.19 1rwbB1 THR 118 HB 0.03 0.23 0.26 -0.04 4.32 4.79 1rwbB1 THR 118 HG23 0.10 -0.01 -0.01 -0.04 1.22 1.26 1rwbB1 GLY 119 H 0.01 0.44 -0.23 -0.55 8.43 8.11 1rwbB1 GLY 119 HA2 0.01 0.23 0.46 -0.51 4.01 4.20 1rwbB1 GLY 119 HA3 0.00 0.12 0.27 -0.51 4.01 3.89 1rwbB1 ALA 120 H 0.02 0.26 -0.47 -0.55 8.40 7.66 1rwbB1 ALA 120 HA -0.00 -0.07 0.41 -0.75 4.34 3.92 1rwbB1 ALA 120 HB3 0.02 0.08 0.14 -0.04 1.41 1.60 1rwbB1 PHE 121 H 0.17 0.52 -0.22 -0.55 8.34 8.25 1rwbB1 PHE 121 HA -0.01 0.03 0.41 -0.75 4.62 4.29 1rwbB1 PHE 121 HB2 -0.01 -0.00 0.06 -0.04 3.15 3.17 1rwbB1 PHE 121 HB3 -0.01 0.13 0.23 -0.04 3.06 3.37 1rwbB1 PHE 121 HD2 0.00 0.02 -0.01 -0.04 7.28 7.25 1rwbB1 PHE 121 HE2 0.01 0.00 -0.05 -0.04 7.38 7.31 1rwbB1 PHE 121 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 1rwbB1 LEU 122 H 0.02 0.72 0.01 -0.55 8.37 8.57 1rwbB1 LEU 122 HA -0.49 -0.01 0.39 -0.75 4.35 3.49 1rwbB1 LEU 122 HB2 -0.06 0.19 0.17 -0.04 1.64 1.90 1rwbB1 LEU 122 HB3 -0.11 -0.11 0.00 -0.04 1.64 1.39 1rwbB1 LEU 122 HG 0.12 0.17 0.08 -0.04 1.64 1.97 1rwbB1 LEU 122 HD13 0.01 0.02 -0.15 -0.04 0.93 0.78 1rwbB1 LEU 122 HD23 -0.02 -0.03 0.00 -0.04 0.89 0.80 1rwbB1 GLY 123 H -0.10 0.53 -0.22 -0.55 8.43 8.10 1rwbB1 GLY 123 HA2 -0.12 -0.01 0.33 -0.51 4.01 3.70 1rwbB1 GLY 123 HA3 -0.09 0.03 0.25 -0.51 4.01 3.69 1rwbB1 SER 124 H -0.11 0.61 -0.12 -0.55 8.46 8.29 1rwbB1 SER 124 HA -0.08 0.02 0.42 -0.75 4.49 4.10 1rwbB1 SER 124 HB2 -0.05 0.07 0.16 -0.04 3.95 4.09 1rwbB1 SER 124 HB3 -0.02 -0.02 -0.00 -0.04 3.93 3.84 1rwbB1 ARG 125 H -0.36 0.75 -0.11 -0.55 8.46 8.19 1rwbB1 ARG 125 HA -0.22 0.03 0.33 -0.75 4.34 3.72 1rwbB1 ARG 125 HB2 -0.96 0.06 0.06 -0.04 1.90 1.02 1rwbB1 ARG 125 HB3 -0.50 0.05 0.14 -0.04 1.80 1.45 1rwbB1 ARG 125 HG2 -0.18 -0.02 -0.17 -0.04 1.67 1.25 1rwbB1 ARG 125 HG3 -0.16 -0.00 -0.01 -0.04 1.67 1.46 1rwbB1 ARG 125 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.08 1rwbB1 ARG 125 HD3 -0.45 -0.02 -0.05 -0.04 3.22 2.65 1rwbB1 GLU 126 H -0.23 0.65 -0.07 -0.55 8.60 8.40 1rwbB1 GLU 126 HA -0.15 0.01 0.41 -0.75 4.29 3.81 1rwbB1 GLU 126 HB2 -0.16 0.08 0.07 -0.04 2.09 2.04 1rwbB1 GLU 126 HB3 -0.15 -0.03 -0.03 -0.04 1.99 1.74 1rwbB1 GLU 126 HG2 -0.16 0.15 0.03 -0.04 2.34 2.31 1rwbB1 GLU 126 HG3 -0.12 -0.10 -0.17 -0.04 2.34 1.91 1rwbB1 ALA 127 H -0.22 0.51 -0.20 -0.55 8.40 7.94 1rwbB1 ALA 127 HA -0.43 0.02 0.42 -0.75 4.34 3.59 1rwbB1 ALA 127 HB3 -0.30 0.02 0.06 -0.04 1.41 1.15 1rwbB1 ILE 128 H -0.26 0.64 -0.12 -0.55 8.25 7.96 1rwbB1 ILE 128 HA -0.10 0.06 0.38 -0.75 4.18 3.76 1rwbB1 ILE 128 HB -0.29 0.07 0.10 -0.04 1.89 1.73 1rwbB1 ILE 128 HG12 -0.07 0.03 -0.08 -0.04 1.49 1.32 1rwbB1 ILE 128 HG13 -0.09 0.01 0.02 -0.04 1.21 1.10 1rwbB1 ILE 128 HG23 -0.95 -0.01 -0.13 -0.04 0.93 -0.20 1rwbB1 ILE 128 HD13 -0.11 -0.03 -0.11 -0.04 0.88 0.58 1rwbB1 LYS 129 H -0.20 0.55 -0.21 -0.55 8.42 8.00 1rwbB1 LYS 129 HA -0.09 -0.00 0.41 -0.75 4.32 3.88 1rwbB1 LYS 129 HB2 -0.10 0.04 0.11 -0.04 1.87 1.88 1rwbB1 LYS 129 HB3 -0.10 0.11 0.18 -0.04 1.79 1.93 1rwbB1 LYS 129 HG2 -0.03 0.01 -0.20 -0.04 1.46 1.20 1rwbB1 LYS 129 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 1rwbB1 LYS 129 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.54 1rwbB1 LYS 129 HD3 -0.06 -0.00 -0.02 -0.04 1.68 1.56 1rwbB1 LYS 129 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.91 1rwbB1 LYS 129 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1rwbB1 TYR 130 H -0.11 0.46 -0.23 -0.55 8.29 7.86 1rwbB1 TYR 130 HA -0.09 -0.02 0.34 -0.75 4.56 4.03 1rwbB1 TYR 130 HB2 -0.18 -0.06 0.07 -0.04 3.06 2.84 1rwbB1 TYR 130 HB3 -0.42 0.18 0.16 -0.04 2.98 2.85 1rwbB1 TYR 130 HD2 -0.20 0.01 -0.06 -0.04 7.15 6.87 1rwbB1 TYR 130 HE2 0.10 0.11 0.03 -0.04 6.85 7.05 1rwbB1 PHE 131 H -0.30 0.48 -0.14 -0.55 8.34 7.83 1rwbB1 PHE 131 HA -0.31 -0.01 0.44 -0.75 4.62 3.99 1rwbB1 PHE 131 HB2 -0.13 0.03 0.15 -0.04 3.15 3.16 1rwbB1 PHE 131 HB3 -0.10 0.25 0.13 -0.04 3.06 3.29 1rwbB1 PHE 131 HD2 -0.07 -0.03 -0.12 -0.04 7.28 7.02 1rwbB1 PHE 131 HE2 0.07 0.12 -0.26 -0.04 7.38 7.27 1rwbB1 PHE 131 HZ 0.00 -0.07 -0.36 -0.04 7.32 6.85 1rwbB1 VAL 132 H -0.04 0.59 -0.16 -0.55 8.24 8.08 1rwbB1 VAL 132 HA 0.02 0.10 0.60 -0.75 4.13 4.09 1rwbB1 VAL 132 HB -0.02 0.05 0.17 -0.04 2.12 2.29 1rwbB1 VAL 132 HG13 0.06 -0.02 -0.11 -0.04 0.97 0.86 1rwbB1 VAL 132 HG23 0.03 0.03 0.03 -0.04 0.95 1.01 1rwbB1 GLU 133 H -0.06 0.62 0.05 -0.55 8.60 8.67 1rwbB1 GLU 133 HA -0.02 0.01 0.46 -0.75 4.29 3.98 1rwbB1 GLU 133 HB2 -0.05 0.09 0.09 -0.04 2.09 2.18 1rwbB1 GLU 133 HB3 -0.02 -0.07 0.11 -0.04 1.99 1.96 1rwbB1 GLU 133 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.28 1rwbB1 GLU 133 HG3 -0.02 0.17 0.13 -0.04 2.34 2.57 1rwbB1 ASN 134 H -0.14 0.20 -0.68 -0.55 8.53 7.36 1rwbB1 ASN 134 HA -0.08 0.13 0.83 -0.75 4.76 4.88 1rwbB1 ASN 134 HB2 -0.44 0.13 0.04 -0.04 2.88 2.57 1rwbB1 ASN 134 HB3 -0.17 -0.05 0.13 -0.04 2.79 2.66 1rwbB1 ASN 134 HD21 -0.01 -0.08 -0.07 -0.04 7.03 6.83 1rwbB1 ASN 134 HD22 -0.05 0.01 0.03 -0.04 7.74 7.70 1rwbB1 ASP 135 H -0.05 0.27 -0.19 -0.55 8.40 7.88 1rwbB1 ASP 135 HA -0.02 0.06 0.43 -0.75 4.63 4.34 1rwbB1 ASP 135 HB2 -0.03 0.03 -0.06 -0.04 2.71 2.61 1rwbB1 ASP 135 HB3 -0.02 -0.04 0.20 -0.04 2.70 2.79 1rwbB1 ILE 136 H -0.07 0.56 0.02 -0.55 8.25 8.21 1rwbB1 ILE 136 HA -0.08 0.10 0.88 -0.75 4.18 4.33 1rwbB1 ILE 136 HB -0.01 -0.08 0.15 -0.04 1.89 1.91 1rwbB1 ILE 136 HG12 -0.05 0.01 0.01 -0.04 1.49 1.42 1rwbB1 ILE 136 HG13 -0.14 0.13 -0.18 -0.04 1.21 0.97 1rwbB1 ILE 136 HG23 -0.09 -0.01 -0.06 -0.04 0.93 0.73 1rwbB1 ILE 136 HD13 -0.10 -0.02 0.02 -0.04 0.88 0.73 1rwbB1 LYS 137 H -0.12 0.12 0.12 -0.55 8.42 7.98 1rwbB1 LYS 137 HA -0.17 0.22 0.50 -0.75 4.32 4.12 1rwbB1 LYS 137 HB2 -0.11 -0.12 0.24 -0.04 1.87 1.84 1rwbB1 LYS 137 HB3 -0.12 0.17 0.26 -0.04 1.79 2.07 1rwbB1 LYS 137 HG2 -0.06 0.28 0.02 -0.04 1.46 1.66 1rwbB1 LYS 137 HG3 -0.06 -0.05 0.04 -0.04 1.46 1.34 1rwbB1 LYS 137 HD2 -0.05 -0.08 0.07 -0.04 1.69 1.59 1rwbB1 LYS 137 HD3 -0.05 0.04 0.09 -0.04 1.68 1.72 1rwbB1 LYS 137 HE2 -0.02 0.04 -0.11 -0.04 2.99 2.86 1rwbB1 LYS 137 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.89 1rwbB1 GLY 138 H -0.78 0.38 -0.33 -0.55 8.43 7.15 1rwbB1 GLY 138 HA2 -0.63 0.11 0.47 -0.51 4.01 3.46 1rwbB1 GLY 138 HA3 -2.57 -0.06 0.31 -0.51 4.01 1.17 1rwbB1 THR 139 H -0.27 0.44 0.36 -0.55 8.28 8.26 1rwbB1 THR 139 HA -0.09 0.28 0.88 -0.75 4.39 4.72 1rwbB1 THR 139 HB -0.13 0.13 -0.05 -0.04 4.32 4.23 1rwbB1 THR 139 HG23 -0.08 -0.01 0.03 -0.04 1.22 1.12 1rwbB1 VAL 140 H 0.02 0.78 0.39 -0.55 8.24 8.88 1rwbB1 VAL 140 HA 0.06 0.21 1.12 -0.75 4.13 4.76 1rwbB1 VAL 140 HB 0.05 -0.02 0.16 -0.04 2.12 2.26 1rwbB1 VAL 140 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.79 1rwbB1 VAL 140 HG23 0.11 0.00 -0.14 -0.04 0.95 0.88 1rwbB1 ILE 141 H 0.01 0.58 0.29 -0.55 8.25 8.58 1rwbB1 ILE 141 HA 0.01 0.31 1.03 -0.75 4.18 4.78 1rwbB1 ILE 141 HB 0.04 -0.08 0.06 -0.04 1.89 1.87 1rwbB1 ILE 141 HG12 0.02 0.06 -0.20 -0.04 1.49 1.33 1rwbB1 ILE 141 HG13 0.01 -0.00 -0.35 -0.04 1.21 0.83 1rwbB1 ILE 141 HG23 0.05 -0.03 -0.26 -0.04 0.93 0.65 1rwbB1 ILE 141 HD13 0.09 -0.02 -0.18 -0.04 0.88 0.74 1rwbB1 ASN 142 H 0.01 0.79 0.35 -0.55 8.53 9.13 1rwbB1 ASN 142 HA 0.01 0.09 1.07 -0.75 4.76 5.18 1rwbB1 ASN 142 HB2 0.00 0.02 0.07 -0.04 2.88 2.94 1rwbB1 ASN 142 HB3 -0.00 0.03 -0.04 -0.04 2.79 2.75 1rwbB1 ASN 142 HD21 0.02 0.00 -0.10 -0.04 7.03 6.91 1rwbB1 ASN 142 HD22 0.02 0.01 -0.10 -0.04 7.74 7.63 1rwbB1 MET 143 H 0.01 0.61 0.23 -0.55 8.47 8.77 1rwbB1 MET 143 HA 0.02 -0.02 0.70 -0.75 4.52 4.47 1rwbB1 MET 143 HB2 0.03 -0.02 0.11 -0.04 2.15 2.24 1rwbB1 MET 143 HB3 0.03 0.07 0.26 -0.04 2.03 2.35 1rwbB1 MET 143 HG2 0.05 -0.11 -0.00 -0.04 2.63 2.53 1rwbB1 MET 143 HG3 0.04 0.09 -0.01 -0.04 2.56 2.64 1rwbB1 MET 143 HE3 0.05 -0.01 -0.28 -0.04 2.10 1.82 1rwbB1 SER 144 H -0.00 0.41 0.33 -0.55 8.46 8.65 1rwbB1 SER 144 HA -0.03 0.15 0.74 -0.75 4.49 4.60 1rwbB1 SER 144 HB2 -0.02 0.05 0.00 -0.04 3.95 3.93 1rwbB1 SER 144 HB3 -0.02 0.01 0.07 -0.04 3.93 3.95 1rwbB1 SER 145 H 0.07 0.29 0.19 -0.55 8.46 8.47 1rwbB1 SER 145 HA 0.08 0.20 0.52 -0.75 4.49 4.53 1rwbB1 SER 145 HB2 0.21 0.27 -0.01 -0.04 3.95 4.38 1rwbB1 SER 145 HB3 0.13 -0.03 -0.29 -0.04 3.93 3.70 1rwbB1 VAL 146 H -0.08 0.55 0.11 -0.55 8.24 8.27 1rwbB1 VAL 146 HA -0.16 0.08 0.37 -0.75 4.13 3.66 1rwbB1 VAL 146 HB -0.49 -0.00 0.04 -0.04 2.12 1.63 1rwbB1 VAL 146 HG13 -0.23 0.05 -0.13 -0.04 0.97 0.62 1rwbB1 VAL 146 HG23 -0.72 0.05 -0.00 -0.04 0.95 0.24 1rwbB1 HIS 147 H -0.11 0.06 -0.44 -0.55 8.41 7.38 1rwbB1 HIS 147 HA -0.06 0.28 0.54 -0.75 4.63 4.64 1rwbB1 HIS 147 HB2 0.21 -0.05 -0.07 -0.04 3.26 3.32 1rwbB1 HIS 147 HB3 0.22 -0.01 0.09 -0.04 3.20 3.46 1rwbB1 HIS 147 HD2 -1.01 -0.02 -0.06 -0.04 6.97 5.83 1rwbB1 HIS 147 HE1 -0.75 0.07 -0.11 -0.04 7.75 6.92 1rwbB1 GLU 148 H 0.10 0.43 -0.62 -0.55 8.60 7.97 1rwbB1 GLU 148 HA 0.08 0.09 0.45 -0.75 4.29 4.15 1rwbB1 GLU 148 HB2 0.06 0.10 -0.07 -0.04 2.09 2.13 1rwbB1 GLU 148 HB3 0.06 -0.11 -0.04 -0.04 1.99 1.86 1rwbB1 GLU 148 HG2 0.29 0.16 0.00 -0.04 2.34 2.75 1rwbB1 GLU 148 HG3 0.24 0.04 -0.38 -0.04 2.34 2.21 1rwbB1 LYS 149 H 0.02 0.17 -0.09 -0.55 8.42 7.97 1rwbB1 LYS 149 HA 0.05 0.16 0.74 -0.75 4.32 4.51 1rwbB1 LYS 149 HB2 0.11 -0.01 -0.07 -0.04 1.87 1.86 1rwbB1 LYS 149 HB3 -0.19 0.03 0.15 -0.04 1.79 1.73 1rwbB1 LYS 149 HG2 -0.17 0.01 -0.17 -0.04 1.46 1.09 1rwbB1 LYS 149 HG3 -0.02 0.01 0.03 -0.04 1.46 1.45 1rwbB1 LYS 149 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 1rwbB1 LYS 149 HD3 -0.29 -0.08 0.01 -0.04 1.68 1.28 1rwbB1 LYS 149 HE2 -0.07 -0.03 0.01 -0.04 2.99 2.85 1rwbB1 LYS 149 HE3 -0.20 0.05 0.03 -0.04 2.99 2.83 1rwbB1 ILE 150 H -0.15 0.58 0.32 -0.55 8.25 8.45 1rwbB1 ILE 150 HA -0.09 0.17 0.66 -0.75 4.18 4.16 1rwbB1 ILE 150 HB -0.45 -0.15 -0.11 -0.04 1.89 1.13 1rwbB1 ILE 150 HG12 -0.35 0.09 -0.01 -0.04 1.49 1.17 1rwbB1 ILE 150 HG13 -0.38 0.01 0.04 -0.04 1.21 0.83 1rwbB1 ILE 150 HG23 -0.09 0.07 -0.10 -0.04 0.93 0.76 1rwbB1 ILE 150 HD13 -0.41 -0.05 -0.21 -0.04 0.88 0.18 1rwbB1 PRO 151 HA 0.22 0.03 0.29 -0.51 4.44 4.47 1rwbB1 PRO 151 HB2 0.16 -0.01 -0.06 -0.04 2.28 2.33 1rwbB1 PRO 151 HB3 0.15 -0.03 0.04 -0.04 2.02 2.15 1rwbB1 PRO 151 HG2 0.10 0.02 0.07 -0.04 2.03 2.18 1rwbB1 PRO 151 HG3 0.10 0.11 0.06 -0.04 2.03 2.26 1rwbB1 PRO 151 HD2 0.07 0.05 0.18 -0.04 3.68 3.94 1rwbB1 PRO 151 HD3 0.02 0.28 0.36 -0.04 3.65 4.26 1rwbB1 TRP 152 H 0.33 0.06 -0.01 -0.55 7.97 7.80 1rwbB1 TRP 152 HA 0.06 0.28 0.87 -0.75 4.62 5.07 1rwbB1 TRP 152 HB2 -0.40 0.14 -0.29 -0.04 3.23 2.63 1rwbB1 TRP 152 HB3 -0.04 -0.12 0.10 -0.04 3.23 3.13 1rwbB1 TRP 152 HD1 0.03 0.08 0.04 -0.04 7.22 7.32 1rwbB1 TRP 152 HE1 -0.02 0.00 -0.05 -0.04 10.20 10.09 1rwbB1 TRP 152 HE3 -0.42 -0.02 -0.04 -0.04 7.59 7.07 1rwbB1 TRP 152 HZ2 -0.42 0.01 -0.07 -0.04 7.44 6.92 1rwbB1 TRP 152 HZ3 -1.52 -0.02 -0.07 -0.04 7.13 5.48 1rwbB1 TRP 152 HH2 -0.82 -0.01 -0.08 -0.04 7.19 6.24 1rwbB1 PRO 153 HA 0.07 -0.07 0.46 -0.51 4.44 4.39 1rwbB1 PRO 153 HB2 0.09 0.07 0.04 -0.04 2.28 2.44 1rwbB1 PRO 153 HB3 0.06 -0.00 0.10 -0.04 2.02 2.14 1rwbB1 PRO 153 HG2 0.14 0.11 0.04 -0.04 2.03 2.28 1rwbB1 PRO 153 HG3 0.13 0.03 0.04 -0.04 2.03 2.18 1rwbB1 PRO 153 HD2 0.33 0.18 0.12 -0.04 3.68 4.27 1rwbB1 PRO 153 HD3 0.26 0.19 -0.17 -0.04 3.65 3.90 1rwbB1 LEU 154 H -0.07 0.04 0.25 -0.55 8.37 8.04 1rwbB1 LEU 154 HA -0.28 0.14 0.29 -0.75 4.35 3.75 1rwbB1 LEU 154 HB2 -0.29 0.51 0.22 -0.04 1.64 2.04 1rwbB1 LEU 154 HB3 -0.80 -0.08 0.13 -0.04 1.64 0.86 1rwbB1 LEU 154 HG -0.26 -0.09 -0.15 -0.04 1.64 1.11 1rwbB1 LEU 154 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.65 1rwbB1 LEU 154 HD23 -0.11 0.03 -0.07 -0.04 0.89 0.70 1rwbB1 PHE 155 H -0.06 0.59 -0.43 -0.55 8.34 7.89 1rwbB1 PHE 155 HA -0.03 0.17 0.88 -0.75 4.62 4.89 1rwbB1 PHE 155 HB2 -0.56 0.17 0.07 -0.04 3.15 2.79 1rwbB1 PHE 155 HB3 -0.11 -0.15 0.19 -0.04 3.06 2.95 1rwbB1 PHE 155 HD2 -1.08 0.04 -0.15 -0.04 7.28 6.06 1rwbB1 PHE 155 HE2 -0.52 0.01 -0.17 -0.04 7.38 6.66 1rwbB1 PHE 155 HZ -0.35 0.02 -0.07 -0.04 7.32 6.88 1rwbB1 VAL 156 H 0.01 0.15 -0.01 -0.55 8.24 7.84 1rwbB1 VAL 156 HA 0.25 0.12 0.39 -0.75 4.13 4.13 1rwbB1 VAL 156 HB 0.12 -0.07 0.16 -0.04 2.12 2.29 1rwbB1 VAL 156 HG13 0.22 0.03 -0.00 -0.04 0.97 1.18 1rwbB1 VAL 156 HG23 0.28 0.03 0.02 -0.04 0.95 1.23 1rwbB1 HIS 157 H 0.18 0.09 -0.19 -0.55 8.41 7.94 1rwbB1 HIS 157 HA -0.62 0.13 0.41 -0.75 4.63 3.79 1rwbB1 HIS 157 HB2 -0.42 0.07 0.07 -0.04 3.26 2.95 1rwbB1 HIS 157 HB3 0.05 -0.01 0.09 -0.04 3.20 3.30 1rwbB1 HIS 157 HD2 0.04 0.11 -0.31 -0.04 6.97 6.76 1rwbB1 HIS 157 HE1 -0.01 0.13 0.22 -0.04 7.75 8.05 1rwbB1 TYR 158 H 0.74 0.04 -0.18 -0.55 8.29 8.34 1rwbB1 TYR 158 HA -0.07 0.09 0.37 -0.75 4.56 4.19 1rwbB1 TYR 158 HB2 0.06 -0.07 0.17 -0.04 3.06 3.18 1rwbB1 TYR 158 HB3 0.33 0.10 0.17 -0.04 2.98 3.54 1rwbB1 TYR 158 HD2 0.22 0.13 -0.09 -0.04 7.15 7.36 1rwbB1 TYR 158 HE2 0.11 -0.05 -0.12 -0.04 6.85 6.75 1rwbB1 ALA 159 H 0.44 0.61 -0.05 -0.55 8.40 8.85 1rwbB1 ALA 159 HA 0.26 0.15 0.35 -0.75 4.34 4.34 1rwbB1 ALA 159 HB3 0.31 0.01 0.10 -0.04 1.41 1.80 1rwbB1 ALA 160 H 0.13 0.48 -0.16 -0.55 8.40 8.31 1rwbB1 ALA 160 HA 0.10 0.04 0.40 -0.75 4.34 4.12 1rwbB1 ALA 160 HB3 0.10 0.01 0.11 -0.04 1.41 1.59 1rwbB1 SER 161 H -0.13 0.52 -0.25 -0.55 8.46 8.05 1rwbB1 SER 161 HA -0.14 -0.01 0.46 -0.75 4.49 4.05 1rwbB1 SER 161 HB2 -0.18 -0.12 0.02 -0.04 3.95 3.63 1rwbB1 SER 161 HB3 -0.26 0.03 0.04 -0.04 3.93 3.70 1rwbB1 LYS 162 H -0.15 0.53 -0.12 -0.55 8.42 8.12 1rwbB1 LYS 162 HA -0.10 0.09 0.53 -0.75 4.32 4.08 1rwbB1 LYS 162 HB2 -0.05 0.22 -0.14 -0.04 1.87 1.86 1rwbB1 LYS 162 HB3 -0.04 -0.12 -0.08 -0.04 1.79 1.51 1rwbB1 LYS 162 HG2 -0.68 0.18 -0.04 -0.04 1.46 0.88 1rwbB1 LYS 162 HG3 -0.35 -0.12 -0.23 -0.04 1.46 0.72 1rwbB1 LYS 162 HD2 -0.12 -0.09 0.01 -0.04 1.69 1.45 1rwbB1 LYS 162 HD3 -0.24 0.00 -0.15 -0.04 1.68 1.25 1rwbB1 LYS 162 HE2 -0.61 -0.11 -0.05 -0.04 2.99 2.18 1rwbB1 LYS 162 HE3 -0.11 0.02 -0.22 -0.04 2.99 2.64 1rwbB1 GLY 163 H 0.01 0.60 -0.03 -0.55 8.43 8.47 1rwbB1 GLY 163 HA2 0.05 0.13 0.54 -0.51 4.01 4.22 1rwbB1 GLY 163 HA3 0.05 0.07 0.35 -0.51 4.01 3.97 1rwbB1 GLY 164 H -0.00 0.57 -0.21 -0.55 8.43 8.24 1rwbB1 GLY 164 HA2 0.02 0.01 0.43 -0.51 4.01 3.96 1rwbB1 GLY 164 HA3 -0.00 0.06 0.31 -0.51 4.01 3.87 1rwbB1 MET 165 H -0.02 0.36 -0.33 -0.55 8.47 7.93 1rwbB1 MET 165 HA 0.01 -0.01 0.40 -0.75 4.52 4.16 1rwbB1 MET 165 HB2 -0.04 0.11 0.13 -0.04 2.15 2.32 1rwbB1 MET 165 HB3 -0.03 0.07 0.16 -0.04 2.03 2.19 1rwbB1 MET 165 HG2 -0.01 -0.04 -0.26 -0.04 2.63 2.29 1rwbB1 MET 165 HG3 0.00 -0.05 0.03 -0.04 2.56 2.50 1rwbB1 MET 165 HE3 -0.02 -0.01 0.06 -0.04 2.10 2.09 1rwbB1 LYS 166 H 0.01 0.46 -0.33 -0.55 8.42 8.00 1rwbB1 LYS 166 HA -0.00 0.01 0.42 -0.75 4.32 3.99 1rwbB1 LYS 166 HB2 0.02 -0.01 0.15 -0.04 1.87 1.99 1rwbB1 LYS 166 HB3 0.03 0.23 0.23 -0.04 1.79 2.23 1rwbB1 LYS 166 HG2 0.02 -0.02 -0.21 -0.04 1.46 1.20 1rwbB1 LYS 166 HG3 0.00 -0.06 -0.01 -0.04 1.46 1.35 1rwbB1 LYS 166 HD2 0.07 0.03 -0.00 -0.04 1.69 1.75 1rwbB1 LYS 166 HD3 0.04 0.03 0.03 -0.04 1.68 1.75 1rwbB1 LYS 166 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 1rwbB1 LYS 166 HE3 0.05 -0.05 -0.02 -0.04 2.99 2.92 1rwbB1 LEU 167 H 0.02 0.41 -0.09 -0.55 8.37 8.17 1rwbB1 LEU 167 HA 0.02 0.04 0.42 -0.75 4.35 4.08 1rwbB1 LEU 167 HB2 0.02 0.09 0.16 -0.04 1.64 1.86 1rwbB1 LEU 167 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.56 1rwbB1 LEU 167 HG 0.02 -0.02 0.02 -0.04 1.64 1.63 1rwbB1 LEU 167 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1rwbB1 LEU 167 HD23 0.03 0.03 -0.02 -0.04 0.89 0.88 1rwbB1 MET 168 H 0.02 0.50 -0.24 -0.55 8.47 8.20 1rwbB1 MET 168 HA 0.04 -0.00 0.44 -0.75 4.52 4.25 1rwbB1 MET 168 HB2 0.03 0.04 0.09 -0.04 2.15 2.27 1rwbB1 MET 168 HB3 0.04 0.10 0.17 -0.04 2.03 2.30 1rwbB1 MET 168 HG2 0.12 -0.00 -0.20 -0.04 2.63 2.51 1rwbB1 MET 168 HG3 0.13 -0.05 -0.00 -0.04 2.56 2.60 1rwbB1 MET 168 HE3 0.06 0.03 -0.13 -0.04 2.10 2.01 1rwbB1 THR 169 H 0.03 0.66 -0.11 -0.55 8.28 8.31 1rwbB1 THR 169 HA 0.05 -0.03 0.26 -0.75 4.39 3.92 1rwbB1 THR 169 HB 0.01 0.16 0.13 -0.04 4.32 4.58 1rwbB1 THR 169 HG23 0.00 -0.03 -0.40 -0.04 1.22 0.75 1rwbB1 LYS 170 H 0.02 0.56 -0.14 -0.55 8.42 8.30 1rwbB1 LYS 170 HA 0.01 0.06 0.51 -0.75 4.32 4.14 1rwbB1 LYS 170 HB2 0.01 0.01 0.16 -0.04 1.87 2.01 1rwbB1 LYS 170 HB3 0.01 -0.05 0.04 -0.04 1.79 1.74 1rwbB1 LYS 170 HG2 -0.00 0.21 0.14 -0.04 1.46 1.77 1rwbB1 LYS 170 HG3 0.00 0.13 0.06 -0.04 1.46 1.61 1rwbB1 LYS 170 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.54 1rwbB1 LYS 170 HD3 0.00 -0.04 0.02 -0.04 1.68 1.63 1rwbB1 LYS 170 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 1rwbB1 LYS 170 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.89 1rwbB1 THR 171 H 0.03 0.57 -0.19 -0.55 8.28 8.13 1rwbB1 THR 171 HA 0.01 -0.01 0.45 -0.75 4.39 4.08 1rwbB1 THR 171 HB 0.05 0.16 0.27 -0.04 4.32 4.76 1rwbB1 THR 171 HG23 0.03 -0.03 -0.09 -0.04 1.22 1.08 1rwbB1 LEU 172 H 0.08 0.73 0.03 -0.55 8.37 8.66 1rwbB1 LEU 172 HA 0.22 -0.03 0.35 -0.75 4.35 4.14 1rwbB1 LEU 172 HB2 0.10 0.09 0.09 -0.04 1.64 1.89 1rwbB1 LEU 172 HB3 0.18 -0.01 -0.03 -0.04 1.64 1.74 1rwbB1 LEU 172 HG 0.14 0.16 0.01 -0.04 1.64 1.91 1rwbB1 LEU 172 HD13 0.09 -0.03 -0.12 -0.04 0.93 0.83 1rwbB1 LEU 172 HD23 0.23 -0.02 -0.05 -0.04 0.89 1.01 1rwbB1 ALA 173 H 0.06 0.59 -0.24 -0.55 8.40 8.25 1rwbB1 ALA 173 HA 0.07 0.08 0.43 -0.75 4.34 4.17 1rwbB1 ALA 173 HB3 0.01 0.03 0.18 -0.04 1.41 1.60 1rwbB1 LEU 174 H 0.01 0.50 -0.10 -0.55 8.37 8.23 1rwbB1 LEU 174 HA -0.02 0.04 0.55 -0.75 4.35 4.16 1rwbB1 LEU 174 HB2 -0.02 0.01 0.15 -0.04 1.64 1.74 1rwbB1 LEU 174 HB3 -0.02 0.07 0.23 -0.04 1.64 1.88 1rwbB1 LEU 174 HG -0.04 0.00 -0.16 -0.04 1.64 1.40 1rwbB1 LEU 174 HD13 -0.03 -0.01 0.07 -0.04 0.93 0.92 1rwbB1 LEU 174 HD23 -0.02 -0.03 0.00 -0.04 0.89 0.81 1rwbB1 GLU 175 H -0.05 0.68 0.01 -0.55 8.60 8.69 1rwbB1 GLU 175 HA -0.21 -0.02 0.36 -0.75 4.29 3.67 1rwbB1 GLU 175 HB2 -0.15 0.01 0.10 -0.04 2.09 2.01 1rwbB1 GLU 175 HB3 -0.35 0.08 0.11 -0.04 1.99 1.79 1rwbB1 GLU 175 HG2 -1.10 0.02 -0.09 -0.04 2.34 1.13 1rwbB1 GLU 175 HG3 -0.31 -0.05 0.05 -0.04 2.34 1.99 1rwbB1 TYR 176 H 0.02 0.48 -0.23 -0.55 8.29 8.01 1rwbB1 TYR 176 HA 0.01 0.16 1.03 -0.75 4.56 5.00 1rwbB1 TYR 176 HB2 0.02 0.17 0.05 -0.04 3.06 3.26 1rwbB1 TYR 176 HB3 0.03 -0.07 0.13 -0.04 2.98 3.03 1rwbB1 TYR 176 HD2 0.03 0.13 0.03 -0.04 7.15 7.29 1rwbB1 TYR 176 HE2 0.03 -0.05 -0.05 -0.04 6.85 6.73 1rwbB1 ALA 177 H 0.01 0.32 -0.20 -0.55 8.40 7.98 1rwbB1 ALA 177 HA 0.02 0.07 0.38 -0.75 4.34 4.06 1rwbB1 ALA 177 HB3 -0.02 0.06 0.11 -0.04 1.41 1.53 1rwbB1 PRO 178 HA 0.00 0.05 0.50 -0.51 4.44 4.49 1rwbB1 PRO 178 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.25 1rwbB1 PRO 178 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.02 1rwbB1 PRO 178 HG2 -0.04 0.04 0.04 -0.04 2.03 2.03 1rwbB1 PRO 178 HG3 -0.02 -0.02 0.02 -0.04 2.03 1.97 1rwbB1 PRO 178 HD2 -0.04 0.18 -0.23 -0.04 3.68 3.55 1rwbB1 PRO 178 HD3 -0.03 0.21 0.00 -0.04 3.65 3.79 1rwbB1 LYS 179 H 0.05 0.36 -0.49 -0.55 8.42 7.79 1rwbB1 LYS 179 HA 0.02 0.14 0.70 -0.75 4.32 4.42 1rwbB1 LYS 179 HB2 0.12 0.10 0.09 -0.04 1.87 2.13 1rwbB1 LYS 179 HB3 0.04 0.02 0.11 -0.04 1.79 1.93 1rwbB1 LYS 179 HG2 0.04 0.00 -0.02 -0.04 1.46 1.44 1rwbB1 LYS 179 HG3 0.06 -0.07 -0.13 -0.04 1.46 1.28 1rwbB1 LYS 179 HD2 0.26 0.02 0.03 -0.04 1.69 1.95 1rwbB1 LYS 179 HD3 0.10 0.01 0.04 -0.04 1.68 1.79 1rwbB1 LYS 179 HE2 0.07 -0.01 -0.01 -0.04 2.99 3.00 1rwbB1 LYS 179 HE3 0.13 -0.05 0.01 -0.04 2.99 3.04 1rwbB1 GLY 180 H 0.01 0.44 -0.43 -0.55 8.43 7.90 1rwbB1 GLY 180 HA2 -0.01 0.03 0.29 -0.51 4.01 3.80 1rwbB1 GLY 180 HA3 -0.03 0.01 0.37 -0.51 4.01 3.85 1rwbB1 ILE 181 H 0.02 0.22 -0.42 -0.55 8.25 7.52 1rwbB1 ILE 181 HA -0.13 0.47 0.64 -0.75 4.18 4.41 1rwbB1 ILE 181 HB 0.11 -0.03 0.05 -0.04 1.89 1.98 1rwbB1 ILE 181 HG12 -0.14 0.01 0.01 -0.04 1.49 1.34 1rwbB1 ILE 181 HG13 -0.02 0.14 -0.18 -0.04 1.21 1.11 1rwbB1 ILE 181 HG23 0.03 -0.04 -0.31 -0.04 0.93 0.57 1rwbB1 ILE 181 HD13 0.08 -0.04 -0.06 -0.04 0.88 0.81 1rwbB1 ARG 182 H -0.09 0.44 0.21 -0.55 8.46 8.47 1rwbB1 ARG 182 HA -0.02 0.01 0.61 -0.75 4.34 4.19 1rwbB1 ARG 182 HB2 -0.08 0.00 0.16 -0.04 1.90 1.94 1rwbB1 ARG 182 HB3 -0.06 0.02 0.10 -0.04 1.80 1.82 1rwbB1 ARG 182 HG2 -0.05 -0.03 -0.13 -0.04 1.67 1.41 1rwbB1 ARG 182 HG3 -0.05 -0.00 -0.17 -0.04 1.67 1.40 1rwbB1 ARG 182 HD2 -0.07 0.05 0.04 -0.04 3.22 3.19 1rwbB1 ARG 182 HD3 -0.10 0.03 0.04 -0.04 3.22 3.15 1rwbB1 VAL 183 H 0.00 0.13 0.24 -0.55 8.24 8.06 1rwbB1 VAL 183 HA 0.02 0.34 1.03 -0.75 4.13 4.76 1rwbB1 VAL 183 HB 0.04 -0.02 0.15 -0.04 2.12 2.24 1rwbB1 VAL 183 HG13 0.04 -0.04 -0.06 -0.04 0.97 0.86 1rwbB1 VAL 183 HG23 0.07 0.03 -0.31 -0.04 0.95 0.70 1rwbB1 ASN 184 H 0.00 0.65 0.37 -0.55 8.53 9.01 1rwbB1 ASN 184 HA -0.01 0.15 0.92 -0.75 4.76 5.07 1rwbB1 ASN 184 HB2 -0.00 0.03 -0.04 -0.04 2.88 2.83 1rwbB1 ASN 184 HB3 -0.00 0.03 -0.01 -0.04 2.79 2.77 1rwbB1 ASN 184 HD21 -0.05 0.58 -0.13 -0.04 7.03 7.39 1rwbB1 ASN 184 HD22 -0.04 0.05 -0.16 -0.04 7.74 7.55 1rwbB1 ASN 185 H -0.05 0.87 0.39 -0.55 8.53 9.19 1rwbB1 ASN 185 HA -0.02 0.31 1.05 -0.75 4.76 5.34 1rwbB1 ASN 185 HB2 -0.10 0.06 0.15 -0.04 2.88 2.95 1rwbB1 ASN 185 HB3 -0.10 -0.11 -0.03 -0.04 2.79 2.51 1rwbB1 ASN 185 HD21 -0.02 0.06 -0.40 -0.04 7.03 6.63 1rwbB1 ASN 185 HD22 -0.04 -0.07 -0.09 -0.04 7.74 7.49 1rwbB1 ILE 186 H -0.03 0.49 0.31 -0.55 8.25 8.47 1rwbB1 ILE 186 HA -0.06 0.22 0.81 -0.75 4.18 4.40 1rwbB1 ILE 186 HB 0.02 -0.05 0.04 -0.04 1.89 1.85 1rwbB1 ILE 186 HG12 0.04 0.07 -0.16 -0.04 1.49 1.40 1rwbB1 ILE 186 HG13 0.02 0.01 -0.43 -0.04 1.21 0.78 1rwbB1 ILE 186 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 1rwbB1 ILE 186 HD13 0.07 0.00 -0.21 -0.04 0.88 0.70 1rwbB1 GLY 187 H -0.12 0.63 -0.16 -0.55 8.43 8.24 1rwbB1 GLY 187 HA2 0.06 0.16 0.69 -0.51 4.01 4.41 1rwbB1 GLY 187 HA3 0.13 -0.00 0.05 -0.51 4.01 3.68 1rwbB1 PRO 188 HA 0.04 0.22 0.51 -0.51 4.44 4.70 1rwbB1 PRO 188 HB2 0.03 0.08 -0.01 -0.04 2.28 2.35 1rwbB1 PRO 188 HB3 0.03 -0.03 0.02 -0.04 2.02 2.00 1rwbB1 PRO 188 HG2 0.05 0.06 -0.03 -0.04 2.03 2.07 1rwbB1 PRO 188 HG3 0.04 0.01 -0.10 -0.04 2.03 1.93 1rwbB1 PRO 188 HD2 0.06 0.20 -0.01 -0.04 3.68 3.89 1rwbB1 PRO 188 HD3 0.04 0.36 -0.45 -0.04 3.65 3.55 1rwbB1 GLY 189 H -0.02 0.40 0.25 -0.55 8.43 8.51 1rwbB1 GLY 189 HA2 -0.14 0.08 0.75 -0.51 4.01 4.19 1rwbB1 GLY 189 HA3 -0.11 -0.02 0.51 -0.51 4.01 3.88 1rwbB1 ALA 190 H -0.08 0.19 0.13 -0.55 8.40 8.09 1rwbB1 ALA 190 HA 0.06 0.10 0.56 -0.75 4.34 4.30 1rwbB1 ALA 190 HB3 0.05 0.03 0.04 -0.04 1.41 1.48 1rwbB1 ILE 191 H 0.10 0.23 0.12 -0.55 8.25 8.15 1rwbB1 ILE 191 HA 0.09 0.23 0.80 -0.75 4.18 4.54 1rwbB1 ILE 191 HB 0.06 -0.05 -0.09 -0.04 1.89 1.77 1rwbB1 ILE 191 HG12 0.03 0.19 -0.41 -0.04 1.49 1.25 1rwbB1 ILE 191 HG13 0.04 -0.00 -0.18 -0.04 1.21 1.02 1rwbB1 ILE 191 HG23 0.06 0.00 -0.55 -0.04 0.93 0.41 1rwbB1 ILE 191 HD13 0.02 0.04 -0.31 -0.04 0.88 0.59 1rwbB1 ASN 192 H 0.13 0.85 0.12 -0.55 8.53 9.08 1rwbB1 ASN 192 HA 0.22 -0.02 0.40 -0.75 4.76 4.60 1rwbB1 ASN 192 HB2 0.11 0.05 0.21 -0.04 2.88 3.21 1rwbB1 ASN 192 HB3 0.11 -0.03 -0.01 -0.04 2.79 2.82 1rwbB1 ASN 192 HD21 0.09 0.00 -0.03 -0.04 7.03 7.05 1rwbB1 ASN 192 HD22 0.10 0.04 -0.05 -0.04 7.74 7.79 1rwbB1 THR 193 H 0.01 0.20 0.32 -0.55 8.28 8.27 1rwbB1 THR 193 HA 0.03 0.20 0.75 -0.75 4.39 4.61 1rwbB1 THR 193 HB 0.02 -0.09 0.17 -0.04 4.32 4.37 1rwbB1 THR 193 HG23 0.04 -0.00 -0.20 -0.04 1.22 1.02 1rwbB1 PRO 194 HA -0.01 0.11 0.52 -0.51 4.44 4.55 1rwbB1 PRO 194 HB2 0.00 0.09 0.05 -0.04 2.28 2.38 1rwbB1 PRO 194 HB3 0.01 0.10 0.17 -0.04 2.02 2.26 1rwbB1 PRO 194 HG2 0.01 0.04 0.13 -0.04 2.03 2.17 1rwbB1 PRO 194 HG3 0.02 0.02 0.15 -0.04 2.03 2.18 1rwbB1 PRO 194 HD2 0.02 0.04 0.34 -0.04 3.68 4.04 1rwbB1 PRO 194 HD3 0.02 0.22 0.23 -0.04 3.65 4.08 1rwbB1 ILE 195 H -0.02 0.09 -0.26 -0.55 8.25 7.51 1rwbB1 ILE 195 HA -0.03 0.15 0.52 -0.75 4.18 4.06 1rwbB1 ILE 195 HB -0.00 -0.01 0.09 -0.04 1.89 1.92 1rwbB1 ILE 195 HG12 -0.00 0.02 0.01 -0.04 1.49 1.48 1rwbB1 ILE 195 HG13 -0.03 0.02 0.09 -0.04 1.21 1.24 1rwbB1 ILE 195 HG23 -0.03 -0.00 -0.08 -0.04 0.93 0.77 1rwbB1 ILE 195 HD13 0.00 0.02 0.10 -0.04 0.88 0.96 1rwbB1 ASN 196 H -0.13 0.37 -0.25 -0.55 8.53 7.98 1rwbB1 ASN 196 HA -0.41 0.19 0.89 -0.75 4.76 4.67 1rwbB1 ASN 196 HB2 -0.34 -0.04 0.09 -0.04 2.88 2.54 1rwbB1 ASN 196 HB3 -1.90 -0.01 0.05 -0.04 2.79 0.90 1rwbB1 ASN 196 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.94 1rwbB1 ASN 196 HD22 -0.02 0.38 0.11 -0.04 7.74 8.17 1rwbB1 ALA 197 H -0.10 0.18 -0.04 -0.55 8.40 7.90 1rwbB1 ALA 197 HA 0.00 0.08 0.32 -0.75 4.34 3.98 1rwbB1 ALA 197 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 1rwbB1 GLU 198 H -0.05 0.13 -0.22 -0.55 8.60 7.91 1rwbB1 GLU 198 HA 0.01 0.15 0.52 -0.75 4.29 4.22 1rwbB1 GLU 198 HB2 0.00 0.04 0.03 -0.04 2.09 2.12 1rwbB1 GLU 198 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 1rwbB1 GLU 198 HG2 -0.02 0.04 -0.09 -0.04 2.34 2.23 1rwbB1 GLU 198 HG3 -0.01 0.04 0.01 -0.04 2.34 2.33 1rwbB1 LYS 199 H -0.09 0.09 -0.15 -0.55 8.42 7.71 1rwbB1 LYS 199 HA 0.05 0.06 0.41 -0.75 4.32 4.08 1rwbB1 LYS 199 HB2 -0.06 0.00 0.13 -0.04 1.87 1.90 1rwbB1 LYS 199 HB3 -0.25 0.05 0.11 -0.04 1.79 1.65 1rwbB1 LYS 199 HG2 0.20 -0.02 -0.09 -0.04 1.46 1.51 1rwbB1 LYS 199 HG3 0.08 -0.01 0.04 -0.04 1.46 1.54 1rwbB1 LYS 199 HD2 0.24 0.01 -0.07 -0.04 1.69 1.82 1rwbB1 LYS 199 HD3 0.20 0.02 -0.04 -0.04 1.68 1.82 1rwbB1 LYS 199 HE2 0.14 0.00 -0.02 -0.04 2.99 3.08 1rwbB1 LYS 199 HE3 0.07 -0.01 0.01 -0.04 2.99 3.02 1rwbB1 PHE 200 H -0.06 0.69 -0.11 -0.55 8.34 8.30 1rwbB1 PHE 200 HA 0.03 0.03 0.38 -0.75 4.62 4.30 1rwbB1 PHE 200 HB2 0.03 0.08 -0.04 -0.04 3.15 3.18 1rwbB1 PHE 200 HB3 0.03 -0.01 0.06 -0.04 3.06 3.09 1rwbB1 PHE 200 HD2 0.03 -0.02 -0.27 -0.04 7.28 6.97 1rwbB1 PHE 200 HE2 0.03 -0.02 -0.20 -0.04 7.38 7.16 1rwbB1 PHE 200 HZ 0.02 -0.03 -0.08 -0.04 7.32 7.19 1rwbB1 ALA 201 H 0.11 0.17 -0.93 -0.55 8.40 7.20 1rwbB1 ALA 201 HA 0.08 0.04 0.47 -0.75 4.34 4.18 1rwbB1 ALA 201 HB3 0.04 0.09 0.16 -0.04 1.41 1.66 1rwbB1 ASP 202 H 0.09 0.31 -0.12 -0.55 8.40 8.13 1rwbB1 ASP 202 HA 0.04 0.15 0.62 -0.75 4.63 4.69 1rwbB1 ASP 202 HB2 0.05 0.07 0.15 -0.04 2.71 2.94 1rwbB1 ASP 202 HB3 0.07 0.06 0.27 -0.04 2.70 3.06 1rwbB1 PRO 203 HA 0.03 0.10 0.37 -0.51 4.44 4.42 1rwbB1 PRO 203 HB2 0.02 0.03 0.04 -0.04 2.28 2.32 1rwbB1 PRO 203 HB3 0.02 0.09 0.13 -0.04 2.02 2.23 1rwbB1 PRO 203 HG2 0.02 -0.03 0.07 -0.04 2.03 2.05 1rwbB1 PRO 203 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 1rwbB1 PRO 203 HD2 0.03 0.02 0.32 -0.04 3.68 4.01 1rwbB1 PRO 203 HD3 0.03 0.36 0.31 -0.04 3.65 4.31 1rwbB1 GLU 204 H 0.03 0.08 -0.44 -0.55 8.60 7.73 1rwbB1 GLU 204 HA 0.02 0.16 0.55 -0.75 4.29 4.27 1rwbB1 GLU 204 HB2 0.02 0.01 0.05 -0.04 2.09 2.14 1rwbB1 GLU 204 HB3 0.03 -0.00 0.01 -0.04 1.99 1.99 1rwbB1 GLU 204 HG2 0.03 0.00 -0.06 -0.04 2.34 2.26 1rwbB1 GLU 204 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1rwbB1 GLN 205 H 0.06 0.25 -0.05 -0.55 8.47 8.18 1rwbB1 GLN 205 HA 0.07 0.09 0.57 -0.75 4.36 4.33 1rwbB1 GLN 205 HB2 0.13 0.33 0.22 -0.04 2.15 2.79 1rwbB1 GLN 205 HB3 0.17 -0.06 0.00 -0.04 2.02 2.09 1rwbB1 GLN 205 HG2 0.08 -0.00 0.02 -0.04 2.40 2.45 1rwbB1 GLN 205 HG3 0.06 -0.09 0.04 -0.04 2.39 2.37 1rwbB1 GLN 205 HE21 0.06 -0.03 0.03 -0.04 6.97 7.00 1rwbB1 GLN 205 HE22 0.08 -0.01 0.02 -0.04 7.69 7.74 1rwbB1 ARG 206 H 0.05 0.55 -0.03 -0.55 8.46 8.47 1rwbB1 ARG 206 HA -0.22 -0.01 0.40 -0.75 4.34 3.76 1rwbB1 ARG 206 HB2 0.03 0.19 0.06 -0.04 1.90 2.14 1rwbB1 ARG 206 HB3 -0.00 -0.00 0.05 -0.04 1.80 1.80 1rwbB1 ARG 206 HG2 -0.07 0.02 -0.25 -0.04 1.67 1.33 1rwbB1 ARG 206 HG3 -0.21 -0.11 0.02 -0.04 1.67 1.33 1rwbB1 ARG 206 HD2 0.01 0.04 -0.02 -0.04 3.22 3.21 1rwbB1 ARG 206 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1rwbB1 ALA 207 H -0.01 0.34 -0.39 -0.55 8.40 7.79 1rwbB1 ALA 207 HA -0.04 0.05 0.38 -0.75 4.34 3.99 1rwbB1 ALA 207 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 1rwbB1 ASP 208 H 0.00 0.24 -0.44 -0.55 8.40 7.65 1rwbB1 ASP 208 HA 0.01 0.08 0.44 -0.75 4.63 4.39 1rwbB1 ASP 208 HB2 0.03 0.12 0.16 -0.04 2.71 2.97 1rwbB1 ASP 208 HB3 0.05 0.05 0.12 -0.04 2.70 2.87 1rwbB1 VAL 209 H -0.04 0.48 -0.18 -0.55 8.24 7.95 1rwbB1 VAL 209 HA -0.01 0.03 0.38 -0.75 4.13 3.77 1rwbB1 VAL 209 HB -0.33 0.14 0.14 -0.04 2.12 2.02 1rwbB1 VAL 209 HG13 -0.21 -0.03 -0.15 -0.04 0.97 0.54 1rwbB1 VAL 209 HG23 0.17 0.03 -0.00 -0.04 0.95 1.10 1rwbB1 GLU 210 H -0.12 0.63 -0.11 -0.55 8.60 8.45 1rwbB1 GLU 210 HA -0.10 -0.07 0.21 -0.75 4.29 3.58 1rwbB1 GLU 210 HB2 -0.06 0.05 0.09 -0.04 2.09 2.14 1rwbB1 GLU 210 HB3 -0.04 0.12 -0.02 -0.04 1.99 2.01 1rwbB1 GLU 210 HG2 -0.08 -0.15 -0.03 -0.04 2.34 2.04 1rwbB1 GLU 210 HG3 -0.16 0.10 0.05 -0.04 2.34 2.28 1rwbB1 SER 211 H -0.04 0.34 -0.57 -0.55 8.46 7.65 1rwbB1 SER 211 HA -0.02 0.07 0.41 -0.75 4.49 4.20 1rwbB1 SER 211 HB2 -0.01 -0.07 0.09 -0.04 3.95 3.92 1rwbB1 SER 211 HB3 -0.01 0.07 0.11 -0.04 3.93 4.06 1rwbB1 MET 212 H -0.04 0.44 -0.51 -0.55 8.47 7.81 1rwbB1 MET 212 HA -0.02 0.11 0.74 -0.75 4.52 4.60 1rwbB1 MET 212 HB2 -0.04 0.10 0.07 -0.04 2.15 2.25 1rwbB1 MET 212 HB3 -0.03 -0.12 0.14 -0.04 2.03 1.98 1rwbB1 MET 212 HG2 0.01 -0.06 -0.02 -0.04 2.63 2.52 1rwbB1 MET 212 HG3 0.00 0.19 -0.07 -0.04 2.56 2.63 1rwbB1 MET 212 HE3 0.04 -0.02 -0.01 -0.04 2.10 2.07 1rwbB1 ILE 213 H -0.06 0.42 -0.40 -0.55 8.25 7.66 1rwbB1 ILE 213 HA -0.10 0.12 0.85 -0.75 4.18 4.30 1rwbB1 ILE 213 HB -0.11 0.07 0.07 -0.04 1.89 1.88 1rwbB1 ILE 213 HG12 -0.13 -0.07 -0.08 -0.04 1.49 1.18 1rwbB1 ILE 213 HG13 -0.10 0.25 -0.17 -0.04 1.21 1.15 1rwbB1 ILE 213 HG23 -0.20 0.01 -0.06 -0.04 0.93 0.64 1rwbB1 ILE 213 HD13 -0.15 -0.03 -0.24 -0.04 0.88 0.43 1rwbB1 PRO 214 HA -0.02 0.09 0.38 -0.51 4.44 4.38 1rwbB1 PRO 214 HB2 -0.05 0.04 0.16 -0.04 2.28 2.40 1rwbB1 PRO 214 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 1rwbB1 PRO 214 HG2 -0.04 0.18 -0.02 -0.04 2.03 2.10 1rwbB1 PRO 214 HG3 -0.02 0.04 -0.05 -0.04 2.03 1.97 1rwbB1 PRO 214 HD2 -0.09 -0.02 -0.08 -0.04 3.68 3.45 1rwbB1 PRO 214 HD3 -0.07 0.38 -0.03 -0.04 3.65 3.89 1rwbB1 MET 215 H -0.10 0.50 -0.02 -0.55 8.47 8.31 1rwbB1 MET 215 HA -0.01 0.11 0.50 -0.75 4.52 4.36 1rwbB1 MET 215 HB2 -0.23 -0.06 0.19 -0.04 2.15 2.01 1rwbB1 MET 215 HB3 -0.10 -0.02 0.13 -0.04 2.03 2.01 1rwbB1 MET 215 HG2 0.00 0.06 0.02 -0.04 2.63 2.67 1rwbB1 MET 215 HG3 -0.05 0.04 -0.06 -0.04 2.56 2.44 1rwbB1 MET 215 HE3 0.12 0.02 0.01 -0.04 2.10 2.22 1rwbB1 GLY 216 H -0.06 0.59 -0.59 -0.55 8.43 7.82 1rwbB1 GLY 216 HA2 -0.01 0.23 0.34 -0.51 4.01 4.06 1rwbB1 GLY 216 HA3 0.04 0.03 0.38 -0.51 4.01 3.95 1rwbB1 TYR 217 H -0.22 0.10 -0.37 -0.55 8.29 7.25 1rwbB1 TYR 217 HA -0.06 0.15 0.84 -0.75 4.56 4.73 1rwbB1 TYR 217 HB2 -0.03 -0.00 0.01 -0.04 3.06 3.00 1rwbB1 TYR 217 HB3 -0.03 0.09 -0.24 -0.04 2.98 2.76 1rwbB1 TYR 217 HD2 -0.02 0.31 -0.28 -0.04 7.15 7.12 1rwbB1 TYR 217 HE2 -0.01 -0.06 -0.06 -0.04 6.85 6.67 1rwbB1 ILE 218 H 0.03 0.15 0.09 -0.55 8.25 7.96 1rwbB1 ILE 218 HA -0.10 0.06 0.49 -0.75 4.18 3.88 1rwbB1 ILE 218 HB -0.03 -0.00 0.08 -0.04 1.89 1.90 1rwbB1 ILE 218 HG12 -0.38 -0.03 -0.10 -0.04 1.49 0.94 1rwbB1 ILE 218 HG13 -0.22 -0.00 -0.05 -0.04 1.21 0.90 1rwbB1 ILE 218 HG23 0.12 0.01 -0.30 -0.04 0.93 0.71 1rwbB1 ILE 218 HD13 -0.79 0.01 -0.01 -0.04 0.88 0.05 1rwbB1 GLY 219 H -0.04 0.48 0.31 -0.55 8.43 8.63 1rwbB1 GLY 219 HA2 0.16 0.08 0.39 -0.51 4.01 4.14 1rwbB1 GLY 219 HA3 0.03 -0.01 0.31 -0.51 4.01 3.82 1rwbB1 GLU 220 H 0.12 0.15 0.19 -0.55 8.60 8.51 1rwbB1 GLU 220 HA 0.08 0.26 0.88 -0.75 4.29 4.76 1rwbB1 GLU 220 HB2 0.07 -0.05 0.11 -0.04 2.09 2.18 1rwbB1 GLU 220 HB3 0.05 -0.03 0.09 -0.04 1.99 2.06 1rwbB1 GLU 220 HG2 0.09 0.07 -0.11 -0.04 2.34 2.34 1rwbB1 GLU 220 HG3 0.03 0.04 0.00 -0.04 2.34 2.37 1rwbB1 PRO 221 HA 0.04 0.04 0.35 -0.51 4.44 4.37 1rwbB1 PRO 221 HB2 0.04 0.07 0.01 -0.04 2.28 2.36 1rwbB1 PRO 221 HB3 0.04 0.00 -0.05 -0.04 2.02 1.97 1rwbB1 PRO 221 HG2 0.04 0.06 0.07 -0.04 2.03 2.16 1rwbB1 PRO 221 HG3 0.05 0.02 -0.03 -0.04 2.03 2.03 1rwbB1 PRO 221 HD2 0.04 0.11 0.20 -0.04 3.68 4.00 1rwbB1 PRO 221 HD3 0.06 0.29 0.27 -0.04 3.65 4.23 1rwbB1 GLU 222 H 0.03 0.17 -0.28 -0.55 8.60 7.97 1rwbB1 GLU 222 HA 0.02 0.10 0.33 -0.75 4.29 3.98 1rwbB1 GLU 222 HB2 0.02 0.01 -0.04 -0.04 2.09 2.04 1rwbB1 GLU 222 HB3 0.01 0.10 -0.01 -0.04 1.99 2.05 1rwbB1 GLU 222 HG2 0.01 0.10 -0.02 -0.04 2.34 2.40 1rwbB1 GLU 222 HG3 0.02 0.04 -0.01 -0.04 2.34 2.34 1rwbB1 GLU 223 H 0.04 0.32 -0.28 -0.55 8.60 8.14 1rwbB1 GLU 223 HA 0.03 0.13 0.44 -0.75 4.29 4.13 1rwbB1 GLU 223 HB2 0.06 0.11 0.11 -0.04 2.09 2.32 1rwbB1 GLU 223 HB3 0.05 0.01 0.06 -0.04 1.99 2.06 1rwbB1 GLU 223 HG2 0.06 0.08 0.01 -0.04 2.34 2.45 1rwbB1 GLU 223 HG3 0.06 -0.08 0.03 -0.04 2.34 2.31 1rwbB1 ILE 224 H 0.03 0.29 -0.38 -0.55 8.25 7.64 1rwbB1 ILE 224 HA 0.03 0.14 0.63 -0.75 4.18 4.23 1rwbB1 ILE 224 HB 0.04 0.12 0.12 -0.04 1.89 2.13 1rwbB1 ILE 224 HG12 0.04 0.01 -0.11 -0.04 1.49 1.39 1rwbB1 ILE 224 HG13 0.04 -0.02 -0.07 -0.04 1.21 1.12 1rwbB1 ILE 224 HG23 0.04 -0.00 -0.15 -0.04 0.93 0.79 1rwbB1 ILE 224 HD13 0.03 0.02 -0.11 -0.04 0.88 0.77 1rwbB1 ALA 225 H 0.02 0.48 0.06 -0.55 8.40 8.42 1rwbB1 ALA 225 HA 0.01 0.03 0.34 -0.75 4.34 3.96 1rwbB1 ALA 225 HB3 -0.02 0.01 -0.10 -0.04 1.41 1.27 1rwbB1 ALA 226 H 0.02 0.27 -0.59 -0.55 8.40 7.55 1rwbB1 ALA 226 HA 0.04 0.08 0.35 -0.75 4.34 4.06 1rwbB1 ALA 226 HB3 0.03 0.06 0.01 -0.04 1.41 1.47 1rwbB1 VAL 227 H 0.04 0.22 -0.33 -0.55 8.24 7.62 1rwbB1 VAL 227 HA 0.11 0.04 0.32 -0.75 4.13 3.85 1rwbB1 VAL 227 HB 0.05 0.12 0.11 -0.04 2.12 2.36 1rwbB1 VAL 227 HG13 0.08 0.00 -0.13 -0.04 0.97 0.88 1rwbB1 VAL 227 HG23 0.01 0.03 0.03 -0.04 0.95 0.98 1rwbB1 ALA 228 H 0.05 0.36 -0.24 -0.55 8.40 8.02 1rwbB1 ALA 228 HA 0.12 0.04 0.28 -0.75 4.34 4.03 1rwbB1 ALA 228 HB3 0.14 0.01 -0.02 -0.04 1.41 1.50 1rwbB1 ALA 229 H -0.10 0.52 -0.24 -0.55 8.40 8.03 1rwbB1 ALA 229 HA -0.33 0.05 0.33 -0.75 4.34 3.63 1rwbB1 ALA 229 HB3 -0.06 0.02 0.03 -0.04 1.41 1.36 1rwbB1 TRP 230 H 0.15 0.46 -0.20 -0.55 7.97 7.84 1rwbB1 TRP 230 HA -0.76 -0.02 0.36 -0.75 4.62 3.44 1rwbB1 TRP 230 HB2 -0.02 0.01 0.05 -0.04 3.23 3.24 1rwbB1 TRP 230 HB3 -0.07 0.07 0.08 -0.04 3.23 3.27 1rwbB1 TRP 230 HD1 0.09 -0.01 -0.05 -0.04 7.22 7.21 1rwbB1 TRP 230 HE1 0.04 0.01 -0.11 -0.04 10.20 10.10 1rwbB1 TRP 230 HE3 -0.04 0.04 -0.16 -0.04 7.59 7.39 1rwbB1 TRP 230 HZ2 0.01 0.07 -0.14 -0.04 7.44 7.34 1rwbB1 TRP 230 HZ3 -0.02 -0.02 -0.10 -0.04 7.13 6.95 1rwbB1 TRP 230 HH2 0.00 -0.01 -0.08 -0.04 7.19 7.07 1rwbB1 LEU 231 H 0.16 0.53 -0.15 -0.55 8.37 8.37 1rwbB1 LEU 231 HA -0.34 0.01 0.29 -0.75 4.35 3.55 1rwbB1 LEU 231 HB2 0.08 0.04 0.04 -0.04 1.64 1.76 1rwbB1 LEU 231 HB3 -0.00 -0.00 -0.12 -0.04 1.64 1.48 1rwbB1 LEU 231 HG 0.36 0.01 -0.02 -0.04 1.64 1.96 1rwbB1 LEU 231 HD13 0.08 -0.04 -0.19 -0.04 0.93 0.74 1rwbB1 LEU 231 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 1rwbB1 ALA 232 H -0.02 0.35 -0.41 -0.55 8.40 7.76 1rwbB1 ALA 232 HA -0.06 0.05 0.42 -0.75 4.34 4.00 1rwbB1 ALA 232 HB3 0.17 -0.02 -0.00 -0.04 1.41 1.52 1rwbB1 SER 233 H -0.34 0.30 -0.26 -0.55 8.46 7.62 1rwbB1 SER 233 HA -0.16 0.08 0.31 -0.75 4.49 3.97 1rwbB1 SER 233 HB2 -0.25 -0.19 0.14 -0.04 3.95 3.61 1rwbB1 SER 233 HB3 -0.65 0.18 0.13 -0.04 3.93 3.54 1rwbB1 SER 234 H -0.13 0.07 0.13 -0.55 8.46 7.99 1rwbB1 SER 234 HA -0.16 0.25 0.47 -0.75 4.49 4.30 1rwbB1 SER 234 HB2 -0.07 0.02 0.14 -0.04 3.95 4.00 1rwbB1 SER 234 HB3 -0.07 0.11 0.11 -0.04 3.93 4.04 1rwbB1 GLU 235 H -0.31 0.05 -0.38 -0.55 8.60 7.42 1rwbB1 GLU 235 HA -0.05 0.07 0.45 -0.75 4.29 4.00 1rwbB1 GLU 235 HB2 -0.60 0.10 -0.00 -0.04 2.09 1.54 1rwbB1 GLU 235 HB3 0.24 -0.01 0.01 -0.04 1.99 2.19 1rwbB1 GLU 235 HG2 0.08 -0.09 0.03 -0.04 2.34 2.31 1rwbB1 GLU 235 HG3 0.41 0.02 0.01 -0.04 2.34 2.74 1rwbB1 ALA 236 H -0.70 0.44 -0.45 -0.55 8.40 7.15 1rwbB1 ALA 236 HA -0.52 0.06 0.68 -0.75 4.34 3.80 1rwbB1 ALA 236 HB3 -1.41 0.06 0.01 -0.04 1.41 0.02 1rwbB1 SER 237 H -0.17 0.34 -0.64 -0.55 8.46 7.44 1rwbB1 SER 237 HA -0.10 0.16 0.30 -0.75 4.49 4.08 1rwbB1 SER 237 HB2 -0.03 -0.02 0.05 -0.04 3.95 3.91 1rwbB1 SER 237 HB3 -0.08 0.07 0.19 -0.04 3.93 4.07 1rwbB1 TYR 238 H 0.09 0.05 -0.39 -0.55 8.29 7.48 1rwbB1 TYR 238 HA -0.03 0.23 0.75 -0.75 4.56 4.76 1rwbB1 TYR 238 HB2 -0.01 -0.04 -0.01 -0.04 3.06 2.96 1rwbB1 TYR 238 HB3 0.01 -0.03 0.00 -0.04 2.98 2.92 1rwbB1 TYR 238 HD2 -0.00 0.05 0.02 -0.04 7.15 7.17 1rwbB1 TYR 238 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.81 1rwbB1 VAL 239 H -0.04 0.65 -0.33 -0.55 8.24 7.97 1rwbB1 VAL 239 HA -0.03 0.09 0.88 -0.75 4.13 4.31 1rwbB1 VAL 239 HB -0.11 0.23 0.16 -0.04 2.12 2.37 1rwbB1 VAL 239 HG13 0.08 -0.04 -0.18 -0.04 0.97 0.79 1rwbB1 VAL 239 HG23 0.16 -0.05 -0.11 -0.04 0.95 0.91 1rwbB1 THR 240 H -0.07 0.28 0.16 -0.55 8.28 8.09 1rwbB1 THR 240 HA -0.04 0.09 0.56 -0.75 4.39 4.25 1rwbB1 THR 240 HB -0.06 0.15 -0.26 -0.04 4.32 4.12 1rwbB1 THR 240 HG23 -0.07 0.01 -0.12 -0.04 1.22 1.00 1rwbB1 GLY 241 H -0.02 0.65 0.29 -0.55 8.43 8.81 1rwbB1 GLY 241 HA2 -0.01 0.11 0.38 -0.51 4.01 3.98 1rwbB1 GLY 241 HA3 -0.02 0.06 0.46 -0.51 4.01 4.00 1rwbB1 ILE 242 H -0.02 0.04 -0.31 -0.55 8.25 7.41 1rwbB1 ILE 242 HA -0.04 0.22 0.68 -0.75 4.18 4.29 1rwbB1 ILE 242 HB -0.03 -0.03 -0.00 -0.04 1.89 1.79 1rwbB1 ILE 242 HG12 0.01 0.02 -0.16 -0.04 1.49 1.32 1rwbB1 ILE 242 HG13 -0.02 -0.05 -0.51 -0.04 1.21 0.58 1rwbB1 ILE 242 HG23 -0.00 0.03 -0.13 -0.04 0.93 0.79 1rwbB1 ILE 242 HD13 0.08 0.01 -0.16 -0.04 0.88 0.76 1rwbB1 THR 243 H -0.13 0.27 0.10 -0.55 8.28 7.97 1rwbB1 THR 243 HA -0.20 0.17 0.72 -0.75 4.39 4.33 1rwbB1 THR 243 HB -0.41 0.01 0.10 -0.04 4.32 3.98 1rwbB1 THR 243 HG23 -0.86 -0.04 -0.36 -0.04 1.22 -0.08 1rwbB1 LEU 244 H -0.16 0.71 0.07 -0.55 8.37 8.45 1rwbB1 LEU 244 HA -0.12 0.14 0.85 -0.75 4.35 4.47 1rwbB1 LEU 244 HB2 0.02 0.07 0.02 -0.04 1.64 1.70 1rwbB1 LEU 244 HB3 -0.01 -0.06 0.15 -0.04 1.64 1.68 1rwbB1 LEU 244 HG -0.02 0.02 0.00 -0.04 1.64 1.60 1rwbB1 LEU 244 HD13 0.06 0.01 -0.05 -0.04 0.93 0.91 1rwbB1 LEU 244 HD23 -0.03 0.01 -0.21 -0.04 0.89 0.62 1rwbB1 PHE 245 H -0.05 0.24 0.06 -0.55 8.34 8.04 1rwbB1 PHE 245 HA -0.04 0.09 0.59 -0.75 4.62 4.51 1rwbB1 PHE 245 HB2 -0.05 0.04 0.09 -0.04 3.15 3.19 1rwbB1 PHE 245 HB3 -0.07 -0.12 -0.03 -0.04 3.06 2.80 1rwbB1 PHE 245 HD2 -0.05 0.08 -0.04 -0.04 7.28 7.23 1rwbB1 PHE 245 HE2 -0.05 0.09 -0.10 -0.04 7.38 7.28 1rwbB1 PHE 245 HZ -0.04 0.05 -0.09 -0.04 7.32 7.20 1rwbB1 ALA 246 H 0.12 0.61 -0.02 -0.55 8.40 8.56 1rwbB1 ALA 246 HA 0.01 0.11 0.66 -0.75 4.34 4.37 1rwbB1 ALA 246 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 1rwbB1 ASP 247 H -0.03 0.12 0.04 -0.55 8.40 7.98 1rwbB1 ASP 247 HA -0.08 0.13 0.96 -0.75 4.63 4.88 1rwbB1 ASP 247 HB2 -0.15 0.01 0.22 -0.04 2.71 2.75 1rwbB1 ASP 247 HB3 -0.08 0.18 -0.22 -0.04 2.70 2.54 1rwbB1 GLY 248 H -0.09 0.13 0.10 -0.55 8.43 8.02 1rwbB1 GLY 248 HA2 -0.14 0.13 0.35 -0.51 4.01 3.84 1rwbB1 GLY 248 HA3 -0.23 0.15 0.36 -0.51 4.01 3.77 1rwbB1 GLY 249 H -0.09 -0.11 -0.36 -0.55 8.43 7.32 1rwbB1 GLY 249 HA2 -0.07 0.03 0.23 -0.51 4.01 3.70 1rwbB1 GLY 249 HA3 -0.07 0.25 0.63 -0.51 4.01 4.31 1rwbB1 MET 250 H -0.15 0.24 -0.11 -0.55 8.47 7.91 1rwbB1 MET 250 HA -0.14 0.29 0.49 -0.75 4.52 4.41 1rwbB1 MET 250 HB2 -0.23 -0.17 0.16 -0.04 2.15 1.87 1rwbB1 MET 250 HB3 -0.26 0.03 0.02 -0.04 2.03 1.77 1rwbB1 MET 250 HG2 -0.14 0.30 0.10 -0.04 2.63 2.85 1rwbB1 MET 250 HG3 -0.15 0.15 0.18 -0.04 2.56 2.69 1rwbB1 MET 250 HE3 -0.10 0.01 -0.04 -0.04 2.10 1.93 1rwbB1 THR 251 H -0.28 -0.01 -0.18 -0.55 8.28 7.26 1rwbB1 THR 251 HA -0.40 0.11 0.43 -0.75 4.39 3.78 1rwbB1 THR 251 HB -0.41 0.09 0.11 -0.04 4.32 4.06 1rwbB1 THR 251 HG23 -0.93 -0.02 0.04 -0.04 1.22 0.27 1rwbB1 LEU 252 H -0.13 0.39 -0.70 -0.55 8.37 7.39 1rwbB1 LEU 252 HA 0.04 0.13 0.61 -0.75 4.35 4.39 1rwbB1 LEU 252 HB2 -0.01 0.19 0.03 -0.04 1.64 1.81 1rwbB1 LEU 252 HB3 0.03 0.00 0.11 -0.04 1.64 1.74 1rwbB1 LEU 252 HG -0.06 -0.21 -0.10 -0.04 1.64 1.23 1rwbB1 LEU 252 HD13 -0.02 -0.00 0.00 -0.04 0.93 0.87 1rwbB1 LEU 252 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.76 1rwbB1 TYR 253 H -0.19 0.23 -0.34 -0.55 8.29 7.44 1rwbB1 TYR 253 HA 0.04 0.02 0.36 -0.75 4.56 4.22 1rwbB1 TYR 253 HB2 0.01 0.29 0.23 -0.04 3.06 3.55 1rwbB1 TYR 253 HB3 0.26 -0.11 0.13 -0.04 2.98 3.21 1rwbB1 TYR 253 HD2 0.02 -0.01 -0.18 -0.04 7.15 6.93 1rwbB1 TYR 253 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.75 1rwbB1 PRO 254 HA 0.06 0.08 0.33 -0.51 4.44 4.39 1rwbB1 PRO 254 HB2 0.00 0.10 0.03 -0.04 2.28 2.37 1rwbB1 PRO 254 HB3 -0.02 0.08 -0.01 -0.04 2.02 2.04 1rwbB1 PRO 254 HG2 0.02 -0.07 0.13 -0.04 2.03 2.07 1rwbB1 PRO 254 HG3 -0.04 0.18 0.22 -0.04 2.03 2.35 1rwbB1 PRO 254 HD2 -0.03 0.02 0.29 -0.04 3.68 3.92 1rwbB1 PRO 254 HD3 -0.06 0.25 0.27 -0.04 3.65 4.07 1rwbB1 SER 255 H 0.14 0.07 -0.30 -0.55 8.46 7.82 1rwbB1 SER 255 HA -0.02 0.12 0.39 -0.75 4.49 4.21 1rwbB1 SER 255 HB2 -0.13 0.00 0.08 -0.04 3.95 3.86 1rwbB1 SER 255 HB3 0.01 -0.02 0.06 -0.04 3.93 3.94 1rwbB1 PHE 256 H 0.30 0.46 -0.39 -0.55 8.34 8.15 1rwbB1 PHE 256 HA 0.01 0.17 0.75 -0.75 4.62 4.79 1rwbB1 PHE 256 HB2 0.02 0.18 0.12 -0.04 3.15 3.42 1rwbB1 PHE 256 HB3 -0.02 -0.04 0.16 -0.04 3.06 3.13 1rwbB1 PHE 256 HD2 0.02 0.06 -0.02 -0.04 7.28 7.30 1rwbB1 PHE 256 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.28 1rwbB1 PHE 256 HZ -0.04 -0.05 -0.04 -0.04 7.32 7.16 1rwbB1 GLN 257 H 0.05 0.34 -0.32 -0.55 8.47 8.00 1rwbB1 GLN 257 HA 0.06 0.00 0.43 -0.75 4.36 4.09 1rwbB1 GLN 257 HB2 0.01 0.07 0.08 -0.04 2.15 2.27 1rwbB1 GLN 257 HB3 0.02 -0.07 0.06 -0.04 2.02 1.99 1rwbB1 GLN 257 HG2 0.04 -0.05 0.03 -0.04 2.40 2.38 1rwbB1 GLN 257 HG3 0.03 0.29 0.15 -0.04 2.39 2.81 1rwbB1 GLN 257 HE21 0.01 0.02 0.04 -0.04 6.97 6.99 1rwbB1 GLN 257 HE22 0.02 -0.07 0.06 -0.04 7.69 7.66 1rwbB1 ALA 258 H 0.03 0.11 0.18 -0.55 8.40 8.16 1rwbB1 ALA 258 HA 0.01 -0.00 0.35 -0.75 4.34 3.96 1rwbB1 ALA 258 HB3 0.00 0.04 -0.00 -0.04 1.41 1.41 1rwbB1 GLY 259 H 0.04 0.13 -0.11 -0.55 8.43 7.95 1rwbB1 GLY 259 HA2 0.05 0.04 0.28 -0.51 4.01 3.87 1rwbB1 GLY 259 HA3 0.03 -0.03 0.32 -0.51 4.01 3.82 1rwbB1 ARG 260 H 0.01 0.32 -0.54 -0.55 8.46 7.70 1rwbB1 ARG 260 HA -0.03 -0.03 0.36 -0.75 4.34 3.89 1rwbB1 ARG 260 HB2 -0.14 0.10 0.06 -0.04 1.90 1.87 1rwbB1 ARG 260 HB3 -0.17 -0.12 0.04 -0.04 1.80 1.52 1rwbB1 ARG 260 HG2 -0.05 -0.12 0.03 -0.04 1.67 1.49 1rwbB1 ARG 260 HG3 -0.03 0.24 -0.00 -0.04 1.67 1.83 1rwbB1 ARG 260 HD2 -0.05 -0.08 0.00 -0.04 3.22 3.05 1rwbB1 ARG 260 HD3 -0.09 0.22 0.05 -0.04 3.22 3.36 1rwbB1 GLY 261 H -0.06 0.07 0.08 -0.55 8.43 7.97 1rwbB1 GLY 261 HA2 -0.04 -0.01 0.19 -0.51 4.01 3.64 1rwbB1 GLY 261 HA3 0.04 0.19 0.52 -0.51 4.01 4.25