============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 11 1.040 11.580 -0.634 70.314 -99.200 -91.000 TRP6 11 1.020 13.572 -1.127 71.490 -99.200 -91.000 TRP 49 1.040 22.560 -9.763 75.013 -99.200 -91.000 TRP6 49 1.020 20.612 -8.942 76.071 -99.200 -91.000 PHE 55 1.000 16.968 -12.829 63.362 -99.200 -91.000 PHE 64 1.000 21.855 -14.616 66.533 -99.200 -91.000 TYR 114 0.840 36.668 8.064 72.405 -99.200 -91.000 TYR 141 0.840 25.176 -5.712 76.637 -99.200 -91.000 HIS 151 0.900 28.923 9.964 85.682 -99.200 -91.000 TYR 153 0.840 19.085 3.840 82.957 -99.200 -91.000 PHE 156 1.000 17.086 7.088 87.689 -99.200 -91.000 HIS 165 0.900 22.526 21.244 88.395 -99.200 -91.000 HIS 185 0.900 22.740 7.291 103.817 -99.200 -91.000 TYR 186 0.840 21.467 6.746 98.313 -99.200 -91.000 PHE 215 1.000 39.821 22.606 83.921 -99.200 -91.000 TYR 254 0.840 36.700 7.274 87.341 -99.200 -91.000 HIS 262 0.900 24.905 13.926 70.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1oB1 GLN 11 HA 0.02 -0.14 0.19 -0.75 4.36 3.67 1x1oB1 GLN 11 HB2 -0.02 0.09 0.03 -0.04 2.15 2.21 1x1oB1 GLN 11 HB3 -0.02 -0.08 -0.01 -0.04 2.02 1.88 1x1oB1 GLN 11 HG2 -0.04 0.07 0.05 -0.04 2.40 2.44 1x1oB1 GLN 11 HG3 -0.03 0.07 0.04 -0.04 2.39 2.43 1x1oB1 GLN 11 HE21 0.06 -0.10 0.05 -0.04 6.97 6.93 1x1oB1 GLN 11 HE22 0.01 0.12 0.03 -0.04 7.69 7.81 1x1oB1 GLY 12 H 0.00 -0.27 0.18 -0.55 8.43 7.80 1x1oB1 GLY 12 HA2 -0.02 0.12 0.31 -0.51 4.01 3.91 1x1oB1 GLY 12 HA3 0.00 0.15 0.50 -0.51 4.01 4.15 1x1oB1 GLY 13 H -0.02 0.02 0.21 -0.55 8.43 8.10 1x1oB1 GLY 13 HA2 -0.05 0.04 0.36 -0.51 4.01 3.85 1x1oB1 GLY 13 HA3 -0.05 0.27 0.65 -0.51 4.01 4.37 1x1oB1 LEU 14 H -0.01 0.02 0.01 -0.55 8.37 7.84 1x1oB1 LEU 14 HA -0.12 0.14 0.35 -0.75 4.35 3.97 1x1oB1 LEU 14 HB2 0.07 0.05 0.04 -0.04 1.64 1.75 1x1oB1 LEU 14 HB3 0.06 -0.02 0.09 -0.04 1.64 1.73 1x1oB1 LEU 14 HG -0.04 0.02 -0.20 -0.04 1.64 1.37 1x1oB1 LEU 14 HD13 -0.03 0.00 0.01 -0.04 0.93 0.87 1x1oB1 LEU 14 HD23 0.15 0.02 -0.05 -0.04 0.89 0.97 1x1oB1 GLU 15 H -0.04 0.05 -0.12 -0.55 8.60 7.94 1x1oB1 GLU 15 HA -0.07 0.11 0.36 -0.75 4.29 3.94 1x1oB1 GLU 15 HB2 -0.02 0.03 0.09 -0.04 2.09 2.15 1x1oB1 GLU 15 HB3 -0.05 -0.07 0.06 -0.04 1.99 1.89 1x1oB1 GLU 15 HG2 -0.03 0.05 -0.03 -0.04 2.34 2.28 1x1oB1 GLU 15 HG3 -0.05 0.03 -0.24 -0.04 2.34 2.03 1x1oB1 GLU 16 H -0.11 0.06 -0.25 -0.55 8.60 7.76 1x1oB1 GLU 16 HA -0.12 0.08 0.42 -0.75 4.29 3.91 1x1oB1 GLU 16 HB2 -0.09 -0.03 0.10 -0.04 2.09 2.03 1x1oB1 GLU 16 HB3 -0.12 0.14 0.13 -0.04 1.99 2.09 1x1oB1 GLU 16 HG2 -0.13 0.01 -0.15 -0.04 2.34 2.02 1x1oB1 GLU 16 HG3 -0.09 0.01 0.04 -0.04 2.34 2.26 1x1oB1 ALA 17 H -0.31 0.37 -0.17 -0.55 8.40 7.75 1x1oB1 ALA 17 HA -0.68 0.05 0.46 -0.75 4.34 3.41 1x1oB1 ALA 17 HB3 -0.93 0.03 0.12 -0.04 1.41 0.59 1x1oB1 LEU 18 H -0.43 0.64 -0.04 -0.55 8.37 7.99 1x1oB1 LEU 18 HA -0.21 0.00 0.41 -0.75 4.35 3.81 1x1oB1 LEU 18 HB2 -0.14 0.12 0.10 -0.04 1.64 1.68 1x1oB1 LEU 18 HB3 -0.08 -0.01 -0.03 -0.04 1.64 1.49 1x1oB1 LEU 18 HG -0.20 0.18 0.03 -0.04 1.64 1.61 1x1oB1 LEU 18 HD13 -0.09 -0.02 -0.09 -0.04 0.93 0.69 1x1oB1 LEU 18 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 1x1oB1 ARG 19 H -0.20 0.46 -0.17 -0.55 8.46 8.00 1x1oB1 ARG 19 HA -0.06 0.06 0.44 -0.75 4.34 4.03 1x1oB1 ARG 19 HB2 -0.11 0.09 0.15 -0.04 1.90 1.98 1x1oB1 ARG 19 HB3 -0.06 -0.01 0.01 -0.04 1.80 1.69 1x1oB1 ARG 19 HG2 -0.05 0.02 0.03 -0.04 1.67 1.63 1x1oB1 ARG 19 HG3 -0.08 0.00 0.07 -0.04 1.67 1.62 1x1oB1 ARG 19 HD2 -0.06 0.00 -0.03 -0.04 3.22 3.09 1x1oB1 ARG 19 HD3 -0.04 0.01 -0.00 -0.04 3.22 3.15 1x1oB1 ALA 20 H -0.26 0.45 -0.21 -0.55 8.40 7.83 1x1oB1 ALA 20 HA -0.04 0.04 0.48 -0.75 4.34 4.07 1x1oB1 ALA 20 HB3 -0.18 0.03 0.13 -0.04 1.41 1.34 1x1oB1 TRP 21 H -0.18 0.54 -0.09 -0.55 7.97 7.70 1x1oB1 TRP 21 HA -0.03 0.04 0.50 -0.75 4.62 4.38 1x1oB1 TRP 21 HB2 -0.06 0.06 0.11 -0.04 3.23 3.31 1x1oB1 TRP 21 HB3 -0.05 -0.05 0.05 -0.04 3.23 3.14 1x1oB1 TRP 21 HD1 -0.02 -0.02 -0.11 -0.04 7.22 7.03 1x1oB1 TRP 21 HE1 -0.01 -0.02 -0.01 -0.04 10.20 10.11 1x1oB1 TRP 21 HE3 -0.07 -0.00 -0.07 -0.04 7.59 7.40 1x1oB1 TRP 21 HZ2 -0.01 0.08 -0.03 -0.04 7.44 7.45 1x1oB1 TRP 21 HZ3 -0.08 -0.06 -0.06 -0.04 7.13 6.90 1x1oB1 TRP 21 HH2 -0.02 -0.04 -0.01 -0.04 7.19 7.08 1x1oB1 LEU 22 H 0.07 0.50 -0.23 -0.55 8.37 8.17 1x1oB1 LEU 22 HA 0.04 0.00 0.51 -0.75 4.35 4.15 1x1oB1 LEU 22 HB2 0.01 0.07 0.13 -0.04 1.64 1.80 1x1oB1 LEU 22 HB3 0.00 0.11 0.14 -0.04 1.64 1.85 1x1oB1 LEU 22 HG 0.00 -0.02 -0.12 -0.04 1.64 1.47 1x1oB1 LEU 22 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 1x1oB1 LEU 22 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.71 1x1oB1 ARG 23 H 0.03 0.51 -0.17 -0.55 8.46 8.27 1x1oB1 ARG 23 HA 0.02 0.01 0.41 -0.75 4.34 4.03 1x1oB1 ARG 23 HB2 0.02 0.11 0.17 -0.04 1.90 2.16 1x1oB1 ARG 23 HB3 0.01 -0.06 0.04 -0.04 1.80 1.76 1x1oB1 ARG 23 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 1x1oB1 ARG 23 HG3 -0.00 0.16 0.13 -0.04 1.67 1.91 1x1oB1 ARG 23 HD2 -0.02 -0.04 -0.07 -0.04 3.22 3.05 1x1oB1 ARG 23 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1x1oB1 GLU 24 H 0.09 0.34 -0.36 -0.55 8.60 8.11 1x1oB1 GLU 24 HA 0.05 -0.01 0.38 -0.75 4.29 3.95 1x1oB1 GLU 24 HB2 0.13 0.01 0.15 -0.04 2.09 2.34 1x1oB1 GLU 24 HB3 0.10 0.23 0.17 -0.04 1.99 2.45 1x1oB1 GLU 24 HG2 0.02 0.01 -0.21 -0.04 2.34 2.12 1x1oB1 GLU 24 HG3 0.04 -0.04 0.04 -0.04 2.34 2.33 1x1oB1 ASP 25 H 0.04 0.30 -0.33 -0.55 8.40 7.86 1x1oB1 ASP 25 HA 0.01 0.08 0.60 -0.75 4.63 4.57 1x1oB1 ASP 25 HB2 0.01 -0.02 0.10 -0.04 2.71 2.76 1x1oB1 ASP 25 HB3 0.01 0.10 0.12 -0.04 2.70 2.90 1x1oB1 LEU 26 H 0.02 0.60 0.10 -0.55 8.37 8.54 1x1oB1 LEU 26 HA 0.01 0.06 0.60 -0.75 4.35 4.27 1x1oB1 LEU 26 HB2 0.01 0.05 0.02 -0.04 1.64 1.69 1x1oB1 LEU 26 HB3 0.01 -0.03 -0.10 -0.04 1.64 1.48 1x1oB1 LEU 26 HG 0.01 0.04 0.02 -0.04 1.64 1.66 1x1oB1 LEU 26 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.81 1x1oB1 LEU 26 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.82 1x1oB1 GLY 27 H 0.01 0.48 0.01 -0.55 8.43 8.39 1x1oB1 GLY 27 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 1x1oB1 GLY 27 HA3 0.01 -0.02 0.36 -0.51 4.01 3.85 1x1oB1 GLN 28 H 0.01 0.09 0.21 -0.55 8.47 8.23 1x1oB1 GLN 28 HA 0.01 0.04 0.37 -0.75 4.36 4.02 1x1oB1 GLN 28 HB2 0.01 -0.01 0.12 -0.04 2.15 2.22 1x1oB1 GLN 28 HB3 0.01 -0.04 0.15 -0.04 2.02 2.10 1x1oB1 GLN 28 HG2 0.01 -0.02 0.11 -0.04 2.40 2.46 1x1oB1 GLN 28 HG3 0.01 0.10 -0.25 -0.04 2.39 2.20 1x1oB1 GLN 28 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1x1oB1 GLN 28 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 1x1oB1 GLY 29 H 0.01 0.47 -0.21 -0.55 8.43 8.16 1x1oB1 GLY 29 HA2 0.01 0.02 0.24 -0.51 4.01 3.78 1x1oB1 GLY 29 HA3 0.01 0.10 0.63 -0.51 4.01 4.24 1x1oB1 ASP 30 H 0.01 0.18 0.09 -0.55 8.40 8.13 1x1oB1 ASP 30 HA 0.01 0.14 0.62 -0.75 4.63 4.65 1x1oB1 ASP 30 HB2 0.02 0.12 0.13 -0.04 2.71 2.93 1x1oB1 ASP 30 HB3 0.02 0.01 0.21 -0.04 2.70 2.90 1x1oB1 LEU 31 H 0.01 0.40 0.19 -0.55 8.37 8.42 1x1oB1 LEU 31 HA 0.01 0.08 0.24 -0.75 4.35 3.92 1x1oB1 LEU 31 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 1x1oB1 LEU 31 HB3 0.01 0.02 0.02 -0.04 1.64 1.64 1x1oB1 LEU 31 HG 0.01 0.16 0.10 -0.04 1.64 1.87 1x1oB1 LEU 31 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 1x1oB1 LEU 31 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.69 1x1oB1 THR 32 H 0.01 0.10 -0.15 -0.55 8.28 7.68 1x1oB1 THR 32 HA 0.01 0.12 0.40 -0.75 4.39 4.16 1x1oB1 THR 32 HB 0.01 -0.04 0.07 -0.04 4.32 4.32 1x1oB1 THR 32 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 1x1oB1 SER 33 H 0.01 0.11 -0.13 -0.55 8.46 7.91 1x1oB1 SER 33 HA 0.01 0.04 0.39 -0.75 4.49 4.18 1x1oB1 SER 33 HB2 0.02 0.08 0.09 -0.04 3.95 4.10 1x1oB1 SER 33 HB3 0.02 -0.00 0.01 -0.04 3.93 3.92 1x1oB1 LEU 34 H 0.01 0.42 -0.21 -0.55 8.37 8.04 1x1oB1 LEU 34 HA 0.01 0.06 0.34 -0.75 4.35 4.00 1x1oB1 LEU 34 HB2 0.01 0.10 0.02 -0.04 1.64 1.73 1x1oB1 LEU 34 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 1x1oB1 LEU 34 HG 0.01 0.20 -0.01 -0.04 1.64 1.80 1x1oB1 LEU 34 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 1x1oB1 LEU 34 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1x1oB1 LEU 35 H 0.01 0.27 -0.55 -0.55 8.37 7.56 1x1oB1 LEU 35 HA 0.01 0.05 0.50 -0.75 4.35 4.15 1x1oB1 LEU 35 HB2 0.01 0.24 0.20 -0.04 1.64 2.05 1x1oB1 LEU 35 HB3 0.01 -0.06 -0.05 -0.04 1.64 1.49 1x1oB1 LEU 35 HG 0.01 0.15 0.06 -0.04 1.64 1.81 1x1oB1 LEU 35 HD13 0.01 -0.04 -0.00 -0.04 0.93 0.85 1x1oB1 LEU 35 HD23 0.01 -0.02 0.01 -0.04 0.89 0.84 1x1oB1 VAL 36 H 0.01 0.24 -0.02 -0.55 8.24 7.92 1x1oB1 VAL 36 HA 0.01 0.26 1.09 -0.75 4.13 4.73 1x1oB1 VAL 36 HB 0.01 -0.03 0.13 -0.04 2.12 2.18 1x1oB1 VAL 36 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.79 1x1oB1 VAL 36 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 1x1oB1 VAL 37 H 0.01 0.59 0.00 -0.55 8.24 8.30 1x1oB1 VAL 37 HA 0.01 0.20 1.03 -0.75 4.13 4.62 1x1oB1 VAL 37 HB 0.01 0.00 0.08 -0.04 2.12 2.17 1x1oB1 VAL 37 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 1x1oB1 VAL 37 HG23 0.01 -0.02 -0.12 -0.04 0.95 0.78 1x1oB1 PRO 38 HA 0.01 0.08 0.41 -0.51 4.44 4.43 1x1oB1 PRO 38 HB2 0.01 -0.10 0.05 -0.04 2.28 2.19 1x1oB1 PRO 38 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1x1oB1 PRO 38 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 1x1oB1 PRO 38 HG3 0.01 0.09 0.03 -0.04 2.03 2.12 1x1oB1 PRO 38 HD2 0.01 0.04 0.21 -0.04 3.68 3.89 1x1oB1 PRO 38 HD3 0.01 0.36 0.13 -0.04 3.65 4.10 1x1oB1 GLU 39 H 0.01 0.15 0.19 -0.55 8.60 8.40 1x1oB1 GLU 39 HA 0.01 0.12 0.44 -0.75 4.29 4.10 1x1oB1 GLU 39 HB2 0.01 0.06 0.17 -0.04 2.09 2.28 1x1oB1 GLU 39 HB3 0.01 -0.05 0.13 -0.04 1.99 2.04 1x1oB1 GLU 39 HG2 0.01 0.00 -0.17 -0.04 2.34 2.14 1x1oB1 GLU 39 HG3 0.01 0.01 0.08 -0.04 2.34 2.40 1x1oB1 ASP 40 H 0.01 0.05 -0.16 -0.55 8.40 7.74 1x1oB1 ASP 40 HA 0.01 0.25 0.85 -0.75 4.63 4.99 1x1oB1 ASP 40 HB2 0.01 0.02 0.15 -0.04 2.71 2.84 1x1oB1 ASP 40 HB3 0.01 0.01 0.01 -0.04 2.70 2.69 1x1oB1 LEU 41 H 0.01 0.33 -0.46 -0.55 8.37 7.69 1x1oB1 LEU 41 HA 0.00 0.06 0.54 -0.75 4.35 4.20 1x1oB1 LEU 41 HB2 0.01 -0.05 0.08 -0.04 1.64 1.63 1x1oB1 LEU 41 HB3 0.01 0.07 0.11 -0.04 1.64 1.79 1x1oB1 LEU 41 HG 0.00 0.05 -0.33 -0.04 1.64 1.32 1x1oB1 LEU 41 HD13 0.00 -0.02 0.08 -0.04 0.93 0.95 1x1oB1 LEU 41 HD23 0.00 -0.01 0.02 -0.04 0.89 0.87 1x1oB1 GLU 42 H 0.00 0.16 0.24 -0.55 8.60 8.46 1x1oB1 GLU 42 HA 0.00 0.06 0.59 -0.75 4.29 4.20 1x1oB1 GLU 42 HB2 0.00 0.04 0.01 -0.04 2.09 2.10 1x1oB1 GLU 42 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.02 1x1oB1 GLU 42 HG2 -0.01 0.02 0.11 -0.04 2.34 2.43 1x1oB1 GLU 42 HG3 -0.00 -0.02 -0.04 -0.04 2.34 2.23 1x1oB1 GLY 43 H -0.01 0.60 0.30 -0.55 8.43 8.79 1x1oB1 GLY 43 HA2 -0.01 0.17 0.69 -0.51 4.01 4.35 1x1oB1 GLY 43 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 1x1oB1 GLU 44 H -0.02 0.31 0.27 -0.55 8.60 8.61 1x1oB1 GLU 44 HA -0.05 0.34 1.04 -0.75 4.29 4.87 1x1oB1 GLU 44 HB2 -0.03 -0.00 -0.10 -0.04 2.09 1.91 1x1oB1 GLU 44 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.95 1x1oB1 GLU 44 HG2 -0.06 0.01 -0.10 -0.04 2.34 2.16 1x1oB1 GLU 44 HG3 -0.07 0.09 0.01 -0.04 2.34 2.33 1x1oB1 ALA 45 H -0.09 0.67 0.42 -0.55 8.40 8.85 1x1oB1 ALA 45 HA -0.03 0.23 1.04 -0.75 4.34 4.82 1x1oB1 ALA 45 HB3 -0.04 -0.03 -0.21 -0.04 1.41 1.09 1x1oB1 VAL 46 H -0.02 0.68 0.33 -0.55 8.24 8.67 1x1oB1 VAL 46 HA -0.07 0.28 1.19 -0.75 4.13 4.78 1x1oB1 VAL 46 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 1x1oB1 VAL 46 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.79 1x1oB1 VAL 46 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.76 1x1oB1 ILE 47 H -0.04 0.64 0.32 -0.55 8.25 8.62 1x1oB1 ILE 47 HA 0.04 0.33 0.99 -0.75 4.18 4.79 1x1oB1 ILE 47 HB 0.03 -0.13 0.14 -0.04 1.89 1.89 1x1oB1 ILE 47 HG12 0.14 0.04 -0.14 -0.04 1.49 1.49 1x1oB1 ILE 47 HG13 0.05 -0.02 -0.21 -0.04 1.21 0.99 1x1oB1 ILE 47 HG23 0.09 0.00 -0.18 -0.04 0.93 0.80 1x1oB1 ILE 47 HD13 0.37 -0.01 -0.19 -0.04 0.88 1.02 1x1oB1 LEU 48 H 0.02 0.58 0.31 -0.55 8.37 8.74 1x1oB1 LEU 48 HA 0.01 0.22 1.02 -0.75 4.35 4.85 1x1oB1 LEU 48 HB2 0.01 -0.07 -0.03 -0.04 1.64 1.50 1x1oB1 LEU 48 HB3 0.01 0.10 -0.13 -0.04 1.64 1.57 1x1oB1 LEU 48 HG 0.00 -0.07 -0.42 -0.04 1.64 1.10 1x1oB1 LEU 48 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.77 1x1oB1 LEU 48 HD23 -0.00 0.02 -0.19 -0.04 0.89 0.68 1x1oB1 ALA 49 H 0.01 0.64 0.22 -0.55 8.40 8.73 1x1oB1 ALA 49 HA 0.02 0.12 0.73 -0.75 4.34 4.46 1x1oB1 ALA 49 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 1x1oB1 LYS 50 H 0.01 0.86 0.34 -0.55 8.42 9.07 1x1oB1 LYS 50 HA 0.01 0.10 0.74 -0.75 4.32 4.41 1x1oB1 LYS 50 HB2 0.01 0.07 -0.24 -0.04 1.87 1.66 1x1oB1 LYS 50 HB3 0.01 -0.02 0.01 -0.04 1.79 1.74 1x1oB1 LYS 50 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.27 1x1oB1 LYS 50 HG3 0.01 0.00 -0.02 -0.04 1.46 1.40 1x1oB1 LYS 50 HD2 0.01 0.05 -0.59 -0.04 1.69 1.12 1x1oB1 LYS 50 HD3 0.01 -0.01 -0.31 -0.04 1.68 1.33 1x1oB1 LYS 50 HE2 0.01 0.02 -0.10 -0.04 2.99 2.87 1x1oB1 LYS 50 HE3 0.01 -0.01 -0.17 -0.04 2.99 2.78 1x1oB1 GLU 51 H 0.01 0.31 -0.04 -0.55 8.60 8.33 1x1oB1 GLU 51 HA 0.01 0.04 0.46 -0.75 4.29 4.05 1x1oB1 GLU 51 HB2 0.00 -0.01 0.16 -0.04 2.09 2.21 1x1oB1 GLU 51 HB3 0.00 0.09 -0.18 -0.04 1.99 1.86 1x1oB1 GLU 51 HG2 0.01 -0.10 -0.05 -0.04 2.34 2.16 1x1oB1 GLU 51 HG3 0.01 0.29 -0.26 -0.04 2.34 2.33 1x1oB1 GLY 52 H 0.01 0.10 0.14 -0.55 8.43 8.12 1x1oB1 GLY 52 HA2 0.01 0.18 0.42 -0.51 4.01 4.11 1x1oB1 GLY 52 HA3 0.01 -0.00 0.39 -0.51 4.01 3.90 1x1oB1 GLY 53 H 0.01 0.55 0.35 -0.55 8.43 8.79 1x1oB1 GLY 53 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 1x1oB1 GLY 53 HA3 0.02 0.09 0.48 -0.51 4.01 4.09 1x1oB1 VAL 54 H 0.02 0.19 0.15 -0.55 8.24 8.05 1x1oB1 VAL 54 HA 0.03 0.34 0.99 -0.75 4.13 4.72 1x1oB1 VAL 54 HB 0.02 -0.06 -0.17 -0.04 2.12 1.86 1x1oB1 VAL 54 HG13 0.02 0.04 -0.38 -0.04 0.97 0.62 1x1oB1 VAL 54 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.77 1x1oB1 LEU 55 H 0.04 0.59 0.18 -0.55 8.37 8.63 1x1oB1 LEU 55 HA 0.05 0.10 0.69 -0.75 4.35 4.43 1x1oB1 LEU 55 HB2 0.06 0.15 0.19 -0.04 1.64 2.00 1x1oB1 LEU 55 HB3 0.09 -0.13 -0.05 -0.04 1.64 1.51 1x1oB1 LEU 55 HG 0.07 0.01 -0.08 -0.04 1.64 1.59 1x1oB1 LEU 55 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.84 1x1oB1 LEU 55 HD23 0.04 0.02 -0.23 -0.04 0.89 0.67 1x1oB1 ALA 56 H 0.05 0.32 0.19 -0.55 8.40 8.41 1x1oB1 ALA 56 HA 0.12 0.01 0.56 -0.75 4.34 4.28 1x1oB1 ALA 56 HB3 0.02 0.06 -0.15 -0.04 1.41 1.29 1x1oB1 GLY 57 H 0.27 0.12 0.13 -0.55 8.43 8.41 1x1oB1 GLY 57 HA2 -0.20 0.02 0.28 -0.51 4.01 3.60 1x1oB1 GLY 57 HA3 -0.08 0.28 0.65 -0.51 4.01 4.36 1x1oB1 LEU 58 H 0.16 0.11 -0.01 -0.55 8.37 8.08 1x1oB1 LEU 58 HA 0.10 0.13 0.31 -0.75 4.35 4.13 1x1oB1 LEU 58 HB2 0.27 -0.04 0.09 -0.04 1.64 1.91 1x1oB1 LEU 58 HB3 0.36 0.09 -0.04 -0.04 1.64 2.02 1x1oB1 LEU 58 HG 0.17 -0.10 -0.12 -0.04 1.64 1.55 1x1oB1 LEU 58 HD13 0.17 0.03 -0.14 -0.04 0.93 0.95 1x1oB1 LEU 58 HD23 0.27 0.02 -0.10 -0.04 0.89 1.04 1x1oB1 TRP 59 H 0.32 0.08 -0.14 -0.55 7.97 7.68 1x1oB1 TRP 59 HA -0.05 0.15 0.43 -0.75 4.62 4.40 1x1oB1 TRP 59 HB2 -0.03 0.07 0.05 -0.04 3.23 3.28 1x1oB1 TRP 59 HB3 0.02 0.06 0.08 -0.04 3.23 3.34 1x1oB1 TRP 59 HD1 0.10 -0.06 0.04 -0.04 7.22 7.26 1x1oB1 TRP 59 HE1 -0.59 0.04 -0.01 -0.04 10.20 9.61 1x1oB1 TRP 59 HE3 -0.07 0.01 -0.21 -0.04 7.59 7.27 1x1oB1 TRP 59 HZ2 -0.73 0.04 -0.04 -0.04 7.44 6.67 1x1oB1 TRP 59 HZ3 -0.09 -0.03 -0.07 -0.04 7.13 6.90 1x1oB1 TRP 59 HH2 -0.16 -0.02 -0.05 -0.04 7.19 6.92 1x1oB1 VAL 60 H -0.92 0.09 -0.46 -0.55 8.24 6.40 1x1oB1 VAL 60 HA -0.69 0.08 0.46 -0.75 4.13 3.22 1x1oB1 VAL 60 HB -0.52 0.16 0.11 -0.04 2.12 1.83 1x1oB1 VAL 60 HG13 -0.30 0.00 -0.09 -0.04 0.97 0.54 1x1oB1 VAL 60 HG23 -1.64 -0.03 -0.01 -0.04 0.95 -0.77 1x1oB1 ALA 61 H -0.32 0.52 -0.06 -0.55 8.40 7.99 1x1oB1 ALA 61 HA -0.26 0.02 0.42 -0.75 4.34 3.76 1x1oB1 ALA 61 HB3 -0.18 0.04 0.04 -0.04 1.41 1.27 1x1oB1 GLU 62 H -0.53 0.45 -0.24 -0.55 8.60 7.73 1x1oB1 GLU 62 HA -0.44 0.02 0.31 -0.75 4.29 3.42 1x1oB1 GLU 62 HB2 -0.37 0.04 0.08 -0.04 2.09 1.80 1x1oB1 GLU 62 HB3 -0.06 0.10 0.11 -0.04 1.99 2.11 1x1oB1 GLU 62 HG2 0.06 0.01 -0.20 -0.04 2.34 2.16 1x1oB1 GLU 62 HG3 0.16 -0.05 0.05 -0.04 2.34 2.46 1x1oB1 ARG 63 H -0.10 0.39 -0.31 -0.55 8.46 7.88 1x1oB1 ARG 63 HA 0.01 0.05 0.39 -0.75 4.34 4.03 1x1oB1 ARG 63 HB2 -0.08 0.12 0.16 -0.04 1.90 2.06 1x1oB1 ARG 63 HB3 -0.02 -0.06 -0.03 -0.04 1.80 1.64 1x1oB1 ARG 63 HG2 0.14 0.12 0.07 -0.04 1.67 1.96 1x1oB1 ARG 63 HG3 0.17 -0.09 0.01 -0.04 1.67 1.72 1x1oB1 ARG 63 HD2 0.05 -0.04 0.00 -0.04 3.22 3.19 1x1oB1 ARG 63 HD3 0.05 0.03 0.01 -0.04 3.22 3.27 1x1oB1 VAL 64 H -0.17 0.47 -0.20 -0.55 8.24 7.79 1x1oB1 VAL 64 HA -0.10 0.01 0.38 -0.75 4.13 3.66 1x1oB1 VAL 64 HB -0.38 0.12 0.17 -0.04 2.12 1.98 1x1oB1 VAL 64 HG13 -0.28 -0.03 -0.11 -0.04 0.97 0.51 1x1oB1 VAL 64 HG23 -0.13 0.05 -0.03 -0.04 0.95 0.80 1x1oB1 PHE 65 H -0.09 0.55 -0.15 -0.55 8.34 8.10 1x1oB1 PHE 65 HA 0.01 0.01 0.35 -0.75 4.62 4.23 1x1oB1 PHE 65 HB2 0.02 0.12 0.02 -0.04 3.15 3.26 1x1oB1 PHE 65 HB3 0.06 -0.02 -0.13 -0.04 3.06 2.93 1x1oB1 PHE 65 HD2 -0.00 0.06 -0.14 -0.04 7.28 7.16 1x1oB1 PHE 65 HE2 0.13 0.08 -0.13 -0.04 7.38 7.41 1x1oB1 PHE 65 HZ 0.08 -0.03 -0.17 -0.04 7.32 7.16 1x1oB1 ALA 66 H 0.09 0.43 -0.30 -0.55 8.40 8.07 1x1oB1 ALA 66 HA 0.09 0.14 0.27 -0.75 4.34 4.09 1x1oB1 ALA 66 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 1x1oB1 LEU 67 H 0.01 0.56 -0.20 -0.55 8.37 8.20 1x1oB1 LEU 67 HA 0.01 0.00 0.37 -0.75 4.35 3.98 1x1oB1 LEU 67 HB2 -0.03 0.11 0.10 -0.04 1.64 1.78 1x1oB1 LEU 67 HB3 -0.02 -0.06 -0.02 -0.04 1.64 1.49 1x1oB1 LEU 67 HG -0.02 0.27 0.04 -0.04 1.64 1.89 1x1oB1 LEU 67 HD13 -0.06 -0.05 -0.12 -0.04 0.93 0.66 1x1oB1 LEU 67 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.78 1x1oB1 ALA 68 H 0.02 0.40 -0.27 -0.55 8.40 8.01 1x1oB1 ALA 68 HA 0.02 -0.02 0.39 -0.75 4.34 3.98 1x1oB1 ALA 68 HB3 0.06 -0.00 0.08 -0.04 1.41 1.51 1x1oB1 ASP 69 H 0.08 0.55 -0.31 -0.55 8.40 8.18 1x1oB1 ASP 69 HA 0.04 0.12 0.47 -0.75 4.63 4.51 1x1oB1 ASP 69 HB2 0.05 0.05 -0.16 -0.04 2.71 2.61 1x1oB1 ASP 69 HB3 0.07 -0.07 0.08 -0.04 2.70 2.73 1x1oB1 PRO 70 HA 0.05 0.09 0.53 -0.51 4.44 4.59 1x1oB1 PRO 70 HB2 0.03 -0.02 0.07 -0.04 2.28 2.32 1x1oB1 PRO 70 HB3 0.03 0.04 0.14 -0.04 2.02 2.18 1x1oB1 PRO 70 HG2 0.02 -0.02 0.04 -0.04 2.03 2.02 1x1oB1 PRO 70 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 1x1oB1 PRO 70 HD2 0.03 0.04 0.20 -0.04 3.68 3.91 1x1oB1 PRO 70 HD3 0.02 0.24 0.12 -0.04 3.65 3.99 1x1oB1 ARG 71 H 0.04 0.01 -0.50 -0.55 8.46 7.46 1x1oB1 ARG 71 HA 0.03 0.12 0.57 -0.75 4.34 4.31 1x1oB1 ARG 71 HB2 0.03 -0.03 0.04 -0.04 1.90 1.90 1x1oB1 ARG 71 HB3 0.02 -0.02 0.11 -0.04 1.80 1.87 1x1oB1 ARG 71 HG2 0.02 0.02 0.00 -0.04 1.67 1.67 1x1oB1 ARG 71 HG3 0.02 -0.04 -0.03 -0.04 1.67 1.59 1x1oB1 ARG 71 HD2 0.01 -0.01 0.02 -0.04 3.22 3.21 1x1oB1 ARG 71 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 1x1oB1 THR 72 H 0.06 0.48 -0.18 -0.55 8.28 8.08 1x1oB1 THR 72 HA 0.02 0.14 0.64 -0.75 4.39 4.44 1x1oB1 THR 72 HB 0.03 -0.10 -0.11 -0.04 4.32 4.10 1x1oB1 THR 72 HG23 0.08 -0.03 -0.12 -0.04 1.22 1.11 1x1oB1 ALA 73 H 0.01 0.64 0.39 -0.55 8.40 8.89 1x1oB1 ALA 73 HA 0.08 0.15 0.87 -0.75 4.34 4.69 1x1oB1 ALA 73 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 1x1oB1 PHE 74 H 0.20 0.22 0.13 -0.55 8.34 8.33 1x1oB1 PHE 74 HA -0.06 0.19 0.97 -0.75 4.62 4.97 1x1oB1 PHE 74 HB2 0.07 0.02 -0.01 -0.04 3.15 3.18 1x1oB1 PHE 74 HB3 0.07 -0.01 0.13 -0.04 3.06 3.21 1x1oB1 PHE 74 HD2 0.00 0.01 -0.18 -0.04 7.28 7.07 1x1oB1 PHE 74 HE2 0.14 -0.05 -0.17 -0.04 7.38 7.27 1x1oB1 PHE 74 HZ 0.10 -0.05 -0.14 -0.04 7.32 7.19 1x1oB1 THR 75 H -0.44 0.78 0.33 -0.55 8.28 8.40 1x1oB1 THR 75 HA -0.04 0.25 1.10 -0.75 4.39 4.94 1x1oB1 THR 75 HB -0.14 -0.09 0.17 -0.04 4.32 4.22 1x1oB1 THR 75 HG23 -0.04 0.04 -0.09 -0.04 1.22 1.09 1x1oB1 PRO 76 HA -0.13 0.09 0.75 -0.51 4.44 4.63 1x1oB1 PRO 76 HB2 0.09 0.24 0.14 -0.04 2.28 2.70 1x1oB1 PRO 76 HB3 0.20 -0.09 0.10 -0.04 2.02 2.20 1x1oB1 PRO 76 HG2 0.06 0.06 0.10 -0.04 2.03 2.21 1x1oB1 PRO 76 HG3 0.16 -0.03 0.07 -0.04 2.03 2.19 1x1oB1 PRO 76 HD2 0.05 0.14 0.25 -0.04 3.68 4.08 1x1oB1 PRO 76 HD3 0.20 0.11 0.03 -0.04 3.65 3.95 1x1oB1 LEU 77 H -0.03 0.70 0.28 -0.55 8.37 8.77 1x1oB1 LEU 77 HA -0.02 0.15 0.79 -0.75 4.35 4.52 1x1oB1 LEU 77 HB2 -0.03 0.13 -0.26 -0.04 1.64 1.45 1x1oB1 LEU 77 HB3 -0.02 -0.03 0.11 -0.04 1.64 1.65 1x1oB1 LEU 77 HG -0.09 -0.02 -0.30 -0.04 1.64 1.20 1x1oB1 LEU 77 HD13 -0.05 -0.03 -0.17 -0.04 0.93 0.64 1x1oB1 LEU 77 HD23 -0.04 0.03 -0.10 -0.04 0.89 0.74 1x1oB1 VAL 78 H 0.03 0.20 0.10 -0.55 8.24 8.02 1x1oB1 VAL 78 HA 0.03 0.14 0.64 -0.75 4.13 4.18 1x1oB1 VAL 78 HB 0.04 -0.01 0.06 -0.04 2.12 2.17 1x1oB1 VAL 78 HG13 0.02 0.02 -0.18 -0.04 0.97 0.79 1x1oB1 VAL 78 HG23 0.06 0.02 -0.10 -0.04 0.95 0.88 1x1oB1 ALA 79 H 0.04 0.14 0.10 -0.55 8.40 8.14 1x1oB1 ALA 79 HA 0.07 0.11 0.65 -0.75 4.34 4.42 1x1oB1 ALA 79 HB3 0.05 0.03 0.04 -0.04 1.41 1.49 1x1oB1 GLU 80 H 0.11 0.12 0.17 -0.55 8.60 8.45 1x1oB1 GLU 80 HA 0.14 -0.04 0.46 -0.75 4.29 4.09 1x1oB1 GLU 80 HB2 0.22 -0.08 0.16 -0.04 2.09 2.36 1x1oB1 GLU 80 HB3 0.15 0.08 0.19 -0.04 1.99 2.37 1x1oB1 GLU 80 HG2 0.33 0.04 0.03 -0.04 2.34 2.70 1x1oB1 GLU 80 HG3 0.17 0.21 -0.09 -0.04 2.34 2.58 1x1oB1 GLY 81 H 0.08 0.56 0.37 -0.55 8.43 8.89 1x1oB1 GLY 81 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 1x1oB1 GLY 81 HA3 0.04 0.15 0.63 -0.51 4.01 4.32 1x1oB1 ALA 82 H 0.05 0.34 -0.06 -0.55 8.40 8.19 1x1oB1 ALA 82 HA 0.03 0.15 0.67 -0.75 4.34 4.44 1x1oB1 ALA 82 HB3 0.03 -0.01 0.07 -0.04 1.41 1.46 1x1oB1 ARG 83 H 0.02 0.15 0.21 -0.55 8.46 8.29 1x1oB1 ARG 83 HA 0.02 0.26 0.88 -0.75 4.34 4.74 1x1oB1 ARG 83 HB2 0.02 0.03 0.05 -0.04 1.90 1.95 1x1oB1 ARG 83 HB3 0.01 -0.04 0.16 -0.04 1.80 1.89 1x1oB1 ARG 83 HG2 0.01 -0.00 -0.27 -0.04 1.67 1.37 1x1oB1 ARG 83 HG3 0.01 -0.00 -0.04 -0.04 1.67 1.60 1x1oB1 ARG 83 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1x1oB1 ARG 83 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.08 1x1oB1 VAL 84 H 0.02 0.71 0.41 -0.55 8.24 8.82 1x1oB1 VAL 84 HA 0.01 0.20 0.97 -0.75 4.13 4.56 1x1oB1 VAL 84 HB 0.02 -0.02 0.06 -0.04 2.12 2.13 1x1oB1 VAL 84 HG13 0.03 0.03 -0.23 -0.04 0.97 0.75 1x1oB1 VAL 84 HG23 0.02 0.01 -0.18 -0.04 0.95 0.77 1x1oB1 ALA 85 H 0.01 0.15 0.13 -0.55 8.40 8.14 1x1oB1 ALA 85 HA 0.01 0.10 0.78 -0.75 4.34 4.47 1x1oB1 ALA 85 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1x1oB1 GLU 86 H 0.01 0.08 0.03 -0.55 8.60 8.18 1x1oB1 GLU 86 HA 0.01 0.04 0.03 -0.75 4.29 3.62 1x1oB1 GLU 86 HB2 0.01 -0.10 -0.05 -0.04 2.09 1.91 1x1oB1 GLU 86 HB3 0.00 -0.02 0.06 -0.04 1.99 2.00 1x1oB1 GLU 86 HG2 0.00 0.03 -0.42 -0.04 2.34 1.91 1x1oB1 GLU 86 HG3 0.00 0.05 -0.26 -0.04 2.34 2.10 1x1oB1 GLY 87 H 0.01 0.67 0.20 -0.55 8.43 8.76 1x1oB1 GLY 87 HA2 0.00 0.01 0.32 -0.51 4.01 3.84 1x1oB1 GLY 87 HA3 0.00 0.09 0.53 -0.51 4.01 4.12 1x1oB1 THR 88 H 0.01 0.33 -0.18 -0.55 8.28 7.90 1x1oB1 THR 88 HA 0.00 0.09 0.51 -0.75 4.39 4.23 1x1oB1 THR 88 HB 0.01 -0.04 0.04 -0.04 4.32 4.29 1x1oB1 THR 88 HG23 0.01 0.01 -0.18 -0.04 1.22 1.03 1x1oB1 GLU 89 H -0.00 0.17 0.16 -0.55 8.60 8.38 1x1oB1 GLU 89 HA -0.01 0.11 0.72 -0.75 4.29 4.36 1x1oB1 GLU 89 HB2 -0.01 0.00 0.17 -0.04 2.09 2.20 1x1oB1 GLU 89 HB3 -0.03 0.00 -0.03 -0.04 1.99 1.90 1x1oB1 GLU 89 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.26 1x1oB1 GLU 89 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 1x1oB1 VAL 90 H 0.00 0.64 0.37 -0.55 8.24 8.70 1x1oB1 VAL 90 HA 0.02 0.09 0.49 -0.75 4.13 3.98 1x1oB1 VAL 90 HB 0.04 0.04 -0.04 -0.04 2.12 2.12 1x1oB1 VAL 90 HG13 0.08 -0.03 -0.20 -0.04 0.97 0.79 1x1oB1 VAL 90 HG23 0.03 0.02 -0.17 -0.04 0.95 0.79 1x1oB1 ALA 91 H -0.05 0.37 0.27 -0.55 8.40 8.44 1x1oB1 ALA 91 HA -0.19 0.18 0.60 -0.75 4.34 4.18 1x1oB1 ALA 91 HB3 -0.46 0.01 -0.15 -0.04 1.41 0.77 1x1oB1 ARG 92 H -0.36 0.67 0.34 -0.55 8.46 8.56 1x1oB1 ARG 92 HA -0.16 0.27 1.08 -0.75 4.34 4.78 1x1oB1 ARG 92 HB2 -0.13 0.03 0.09 -0.04 1.90 1.84 1x1oB1 ARG 92 HB3 -0.12 0.01 -0.01 -0.04 1.80 1.65 1x1oB1 ARG 92 HG2 -0.08 0.02 -0.01 -0.04 1.67 1.57 1x1oB1 ARG 92 HG3 -0.09 0.02 -0.02 -0.04 1.67 1.54 1x1oB1 ARG 92 HD2 -0.07 0.00 -0.10 -0.04 3.22 3.01 1x1oB1 ARG 92 HD3 -0.06 0.00 -0.06 -0.04 3.22 3.06 1x1oB1 VAL 93 H -0.17 0.62 0.36 -0.55 8.24 8.50 1x1oB1 VAL 93 HA -0.19 0.35 1.10 -0.75 4.13 4.64 1x1oB1 VAL 93 HB -0.39 -0.05 -0.14 -0.04 2.12 1.49 1x1oB1 VAL 93 HG13 -0.28 0.01 -0.07 -0.04 0.97 0.58 1x1oB1 VAL 93 HG23 -0.56 0.01 -0.17 -0.04 0.95 0.19 1x1oB1 ARG 94 H -0.08 0.63 0.39 -0.55 8.46 8.85 1x1oB1 ARG 94 HA -0.06 0.28 1.10 -0.75 4.34 4.91 1x1oB1 ARG 94 HB2 -0.05 -0.02 -0.03 -0.04 1.90 1.76 1x1oB1 ARG 94 HB3 -0.04 0.00 0.07 -0.04 1.80 1.79 1x1oB1 ARG 94 HG2 -0.02 0.00 -0.19 -0.04 1.67 1.42 1x1oB1 ARG 94 HG3 -0.02 0.05 0.10 -0.04 1.67 1.76 1x1oB1 ARG 94 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1x1oB1 ARG 94 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1x1oB1 GLY 95 H -0.02 0.50 0.34 -0.55 8.43 8.70 1x1oB1 GLY 95 HA2 0.00 0.05 0.29 -0.51 4.01 3.85 1x1oB1 GLY 95 HA3 0.00 0.22 0.77 -0.51 4.01 4.49 1x1oB1 PRO 96 HA 0.01 0.21 0.40 -0.51 4.44 4.55 1x1oB1 PRO 96 HB2 0.03 -0.14 0.10 -0.04 2.28 2.23 1x1oB1 PRO 96 HB3 0.02 0.17 0.09 -0.04 2.02 2.25 1x1oB1 PRO 96 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 1x1oB1 PRO 96 HG3 0.02 0.10 0.05 -0.04 2.03 2.15 1x1oB1 PRO 96 HD2 0.03 0.09 -0.02 -0.04 3.68 3.73 1x1oB1 PRO 96 HD3 0.02 0.21 0.07 -0.04 3.65 3.91 1x1oB1 LEU 97 H 0.01 0.68 0.33 -0.55 8.37 8.84 1x1oB1 LEU 97 HA 0.01 0.02 0.32 -0.75 4.35 3.96 1x1oB1 LEU 97 HB2 0.01 0.22 0.05 -0.04 1.64 1.88 1x1oB1 LEU 97 HB3 0.02 -0.00 -0.10 -0.04 1.64 1.51 1x1oB1 LEU 97 HG 0.00 -0.04 -0.10 -0.04 1.64 1.46 1x1oB1 LEU 97 HD13 0.01 0.02 -0.07 -0.04 0.93 0.85 1x1oB1 LEU 97 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 1x1oB1 ARG 98 H 0.02 0.25 -0.17 -0.55 8.46 8.01 1x1oB1 ARG 98 HA 0.03 0.02 0.33 -0.75 4.34 3.97 1x1oB1 ARG 98 HB2 0.03 0.01 0.02 -0.04 1.90 1.92 1x1oB1 ARG 98 HB3 0.03 -0.00 -0.06 -0.04 1.80 1.73 1x1oB1 ARG 98 HG2 0.02 -0.03 -0.11 -0.04 1.67 1.51 1x1oB1 ARG 98 HG3 0.02 0.07 -0.06 -0.04 1.67 1.66 1x1oB1 ARG 98 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 1x1oB1 ARG 98 HD3 0.02 -0.07 -0.05 -0.04 3.22 3.08 1x1oB1 GLY 99 H 0.04 0.17 -0.40 -0.55 8.43 7.69 1x1oB1 GLY 99 HA2 0.07 0.09 0.25 -0.51 4.01 3.91 1x1oB1 GLY 99 HA3 0.08 0.10 0.15 -0.51 4.01 3.82 1x1oB1 ILE 100 H 0.07 0.40 -0.28 -0.55 8.25 7.88 1x1oB1 ILE 100 HA 0.27 0.03 0.32 -0.75 4.18 4.04 1x1oB1 ILE 100 HB 0.03 0.10 0.01 -0.04 1.89 2.00 1x1oB1 ILE 100 HG12 -0.14 -0.05 -0.26 -0.04 1.49 1.00 1x1oB1 ILE 100 HG13 0.00 0.17 -0.28 -0.04 1.21 1.06 1x1oB1 ILE 100 HG23 -0.03 -0.03 -0.26 -0.04 0.93 0.56 1x1oB1 ILE 100 HD13 -0.06 -0.04 -0.38 -0.04 0.88 0.36 1x1oB1 LEU 101 H 0.08 0.68 -0.11 -0.55 8.37 8.48 1x1oB1 LEU 101 HA 0.10 -0.01 0.37 -0.75 4.35 4.05 1x1oB1 LEU 101 HB2 0.05 0.10 0.08 -0.04 1.64 1.83 1x1oB1 LEU 101 HB3 0.04 -0.07 0.03 -0.04 1.64 1.60 1x1oB1 LEU 101 HG 0.04 0.10 -0.01 -0.04 1.64 1.73 1x1oB1 LEU 101 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 1x1oB1 LEU 101 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 1x1oB1 ALA 102 H 0.08 0.46 -0.37 -0.55 8.40 8.02 1x1oB1 ALA 102 HA 0.03 0.02 0.54 -0.75 4.34 4.18 1x1oB1 ALA 102 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 1x1oB1 GLY 103 H 0.12 0.49 -0.14 -0.55 8.43 8.35 1x1oB1 GLY 103 HA2 -0.10 0.09 0.58 -0.51 4.01 4.06 1x1oB1 GLY 103 HA3 -0.19 0.06 0.21 -0.51 4.01 3.59 1x1oB1 GLU 104 H 0.12 0.36 -0.35 -0.55 8.60 8.17 1x1oB1 GLU 104 HA 0.16 -0.01 0.24 -0.75 4.29 3.92 1x1oB1 GLU 104 HB2 0.18 0.14 0.05 -0.04 2.09 2.42 1x1oB1 GLU 104 HB3 0.08 0.07 0.08 -0.04 1.99 2.17 1x1oB1 GLU 104 HG2 0.07 -0.04 -0.39 -0.04 2.34 1.94 1x1oB1 GLU 104 HG3 0.15 -0.06 -0.08 -0.04 2.34 2.31 1x1oB1 ARG 105 H 0.00 0.26 -0.14 -0.55 8.46 8.03 1x1oB1 ARG 105 HA -0.01 0.05 0.39 -0.75 4.34 4.02 1x1oB1 ARG 105 HB2 -0.00 0.05 0.10 -0.04 1.90 2.00 1x1oB1 ARG 105 HB3 -0.02 0.04 0.06 -0.04 1.80 1.84 1x1oB1 ARG 105 HG2 -0.02 0.05 -0.01 -0.04 1.67 1.65 1x1oB1 ARG 105 HG3 -0.03 -0.02 -0.14 -0.04 1.67 1.44 1x1oB1 ARG 105 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1x1oB1 ARG 105 HD3 -0.01 0.03 0.01 -0.04 3.22 3.20 1x1oB1 LEU 106 H -0.06 0.23 -0.16 -0.55 8.37 7.82 1x1oB1 LEU 106 HA -0.07 0.04 0.41 -0.75 4.35 3.98 1x1oB1 LEU 106 HB2 -0.02 0.07 0.06 -0.04 1.64 1.71 1x1oB1 LEU 106 HB3 -0.09 0.09 0.08 -0.04 1.64 1.68 1x1oB1 LEU 106 HG -0.03 -0.04 -0.30 -0.04 1.64 1.23 1x1oB1 LEU 106 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 1x1oB1 LEU 106 HD23 0.10 0.02 -0.19 -0.04 0.89 0.78 1x1oB1 ALA 107 H -0.23 0.66 -0.14 -0.55 8.40 8.15 1x1oB1 ALA 107 HA -0.20 -0.04 0.36 -0.75 4.34 3.70 1x1oB1 ALA 107 HB3 -0.49 0.02 0.02 -0.04 1.41 0.92 1x1oB1 LEU 108 H -0.05 0.63 -0.19 -0.55 8.37 8.21 1x1oB1 LEU 108 HA 0.01 -0.04 0.42 -0.75 4.35 3.99 1x1oB1 LEU 108 HB2 -0.00 0.14 0.14 -0.04 1.64 1.88 1x1oB1 LEU 108 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.53 1x1oB1 LEU 108 HG 0.09 0.07 -0.06 -0.04 1.64 1.70 1x1oB1 LEU 108 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.83 1x1oB1 LEU 108 HD23 0.07 -0.01 -0.26 -0.04 0.89 0.65 1x1oB1 ASN 109 H -0.06 0.71 -0.05 -0.55 8.53 8.59 1x1oB1 ASN 109 HA -0.06 0.00 0.44 -0.75 4.76 4.39 1x1oB1 ASN 109 HB2 -0.10 0.10 0.21 -0.04 2.88 3.04 1x1oB1 ASN 109 HB3 -0.13 -0.06 0.02 -0.04 2.79 2.57 1x1oB1 ASN 109 HD21 -0.06 -0.03 -0.06 -0.04 7.03 6.84 1x1oB1 ASN 109 HD22 -0.09 -0.02 -0.06 -0.04 7.74 7.52 1x1oB1 LEU 110 H -0.10 0.59 -0.19 -0.55 8.37 8.12 1x1oB1 LEU 110 HA -0.11 0.02 0.49 -0.75 4.35 3.99 1x1oB1 LEU 110 HB2 -0.10 0.14 0.13 -0.04 1.64 1.77 1x1oB1 LEU 110 HB3 -0.10 -0.10 -0.02 -0.04 1.64 1.37 1x1oB1 LEU 110 HG -0.13 0.06 0.01 -0.04 1.64 1.54 1x1oB1 LEU 110 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.89 1x1oB1 LEU 110 HD23 -0.16 -0.02 -0.01 -0.04 0.89 0.65 1x1oB1 LEU 111 H -0.06 0.68 0.03 -0.55 8.37 8.48 1x1oB1 LEU 111 HA -0.03 0.04 0.46 -0.75 4.35 4.06 1x1oB1 LEU 111 HB2 0.01 0.13 0.17 -0.04 1.64 1.91 1x1oB1 LEU 111 HB3 0.04 0.00 -0.10 -0.04 1.64 1.54 1x1oB1 LEU 111 HG -0.03 0.01 0.00 -0.04 1.64 1.58 1x1oB1 LEU 111 HD13 0.16 -0.00 -0.16 -0.04 0.93 0.89 1x1oB1 LEU 111 HD23 0.05 -0.03 -0.30 -0.04 0.89 0.57 1x1oB1 GLN 112 H -0.02 0.75 -0.11 -0.55 8.47 8.54 1x1oB1 GLN 112 HA 0.00 0.03 0.49 -0.75 4.36 4.13 1x1oB1 GLN 112 HB2 -0.03 0.10 0.16 -0.04 2.15 2.34 1x1oB1 GLN 112 HB3 -0.02 -0.08 0.03 -0.04 2.02 1.91 1x1oB1 GLN 112 HG2 0.01 0.08 0.13 -0.04 2.40 2.58 1x1oB1 GLN 112 HG3 0.00 0.04 0.11 -0.04 2.39 2.50 1x1oB1 GLN 112 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.93 1x1oB1 GLN 112 HE22 -0.00 0.24 0.02 -0.04 7.69 7.90 1x1oB1 ARG 113 H -0.05 0.47 -0.17 -0.55 8.46 8.17 1x1oB1 ARG 113 HA -0.04 0.02 0.51 -0.75 4.34 4.08 1x1oB1 ARG 113 HB2 -0.07 0.03 0.16 -0.04 1.90 1.97 1x1oB1 ARG 113 HB3 -0.07 0.11 0.26 -0.04 1.80 2.06 1x1oB1 ARG 113 HG2 -0.09 -0.03 -0.00 -0.04 1.67 1.50 1x1oB1 ARG 113 HG3 -0.04 -0.04 -0.24 -0.04 1.67 1.30 1x1oB1 ARG 113 HD2 -0.04 -0.02 0.07 -0.04 3.22 3.20 1x1oB1 ARG 113 HD3 -0.06 0.02 0.03 -0.04 3.22 3.16 1x1oB1 LEU 114 H -0.03 0.72 0.07 -0.55 8.37 8.58 1x1oB1 LEU 114 HA 0.01 -0.00 0.43 -0.75 4.35 4.03 1x1oB1 LEU 114 HB2 0.01 0.26 0.10 -0.04 1.64 1.96 1x1oB1 LEU 114 HB3 0.06 -0.14 -0.06 -0.04 1.64 1.46 1x1oB1 LEU 114 HG -0.03 0.25 0.11 -0.04 1.64 1.93 1x1oB1 LEU 114 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.79 1x1oB1 LEU 114 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.76 1x1oB1 SER 115 H 0.01 0.67 -0.06 -0.55 8.46 8.53 1x1oB1 SER 115 HA 0.02 -0.04 0.53 -0.75 4.49 4.24 1x1oB1 SER 115 HB2 0.01 0.06 0.21 -0.04 3.95 4.20 1x1oB1 SER 115 HB3 0.02 0.14 0.14 -0.04 3.93 4.20 1x1oB1 GLY 116 H -0.00 0.43 -0.24 -0.55 8.43 8.08 1x1oB1 GLY 116 HA2 0.01 0.01 0.41 -0.51 4.01 3.93 1x1oB1 GLY 116 HA3 -0.00 0.14 0.30 -0.51 4.01 3.94 1x1oB1 ILE 117 H -0.00 0.44 -0.17 -0.55 8.25 7.97 1x1oB1 ILE 117 HA -0.00 0.11 0.50 -0.75 4.18 4.04 1x1oB1 ILE 117 HB -0.00 0.06 0.18 -0.04 1.89 2.09 1x1oB1 ILE 117 HG12 -0.01 0.19 0.20 -0.04 1.49 1.83 1x1oB1 ILE 117 HG13 -0.01 0.10 0.10 -0.04 1.21 1.36 1x1oB1 ILE 117 HG23 -0.01 0.02 -0.20 -0.04 0.93 0.70 1x1oB1 ILE 117 HD13 -0.01 -0.05 0.02 -0.04 0.88 0.81 1x1oB1 ALA 118 H -0.00 0.58 -0.06 -0.55 8.40 8.37 1x1oB1 ALA 118 HA -0.01 0.04 0.41 -0.75 4.34 4.03 1x1oB1 ALA 118 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 1x1oB1 THR 119 H 0.02 0.63 -0.26 -0.55 8.28 8.11 1x1oB1 THR 119 HA 0.02 0.00 0.47 -0.75 4.39 4.13 1x1oB1 THR 119 HB 0.02 0.20 0.21 -0.04 4.32 4.71 1x1oB1 THR 119 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 1x1oB1 LEU 120 H 0.04 0.55 -0.02 -0.55 8.37 8.40 1x1oB1 LEU 120 HA 0.10 0.01 0.48 -0.75 4.35 4.18 1x1oB1 LEU 120 HB2 0.06 0.06 0.15 -0.04 1.64 1.87 1x1oB1 LEU 120 HB3 0.05 0.12 0.13 -0.04 1.64 1.91 1x1oB1 LEU 120 HG 0.27 -0.08 -0.18 -0.04 1.64 1.60 1x1oB1 LEU 120 HD13 0.18 -0.02 0.04 -0.04 0.93 1.08 1x1oB1 LEU 120 HD23 0.09 -0.01 -0.19 -0.04 0.89 0.74 1x1oB1 THR 121 H 0.04 0.64 -0.14 -0.55 8.28 8.27 1x1oB1 THR 121 HA 0.04 -0.08 0.37 -0.75 4.39 3.97 1x1oB1 THR 121 HB 0.01 0.12 0.18 -0.04 4.32 4.59 1x1oB1 THR 121 HG23 0.00 0.04 -0.15 -0.04 1.22 1.07 1x1oB1 ARG 122 H 0.04 0.64 -0.06 -0.55 8.46 8.52 1x1oB1 ARG 122 HA 0.04 0.23 0.48 -0.75 4.34 4.35 1x1oB1 ARG 122 HB2 0.02 0.11 0.25 -0.04 1.90 2.24 1x1oB1 ARG 122 HB3 0.03 0.03 0.19 -0.04 1.80 2.01 1x1oB1 ARG 122 HG2 0.02 -0.07 0.00 -0.04 1.67 1.58 1x1oB1 ARG 122 HG3 0.02 -0.10 -0.12 -0.04 1.67 1.43 1x1oB1 ARG 122 HD2 0.02 -0.09 0.05 -0.04 3.22 3.16 1x1oB1 ARG 122 HD3 0.02 -0.02 0.17 -0.04 3.22 3.35 1x1oB1 ALA 123 H 0.08 0.40 -0.32 -0.55 8.40 8.01 1x1oB1 ALA 123 HA 0.01 0.02 0.43 -0.75 4.34 4.04 1x1oB1 ALA 123 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1x1oB1 TYR 124 H 0.28 0.50 -0.14 -0.55 8.29 8.37 1x1oB1 TYR 124 HA 0.01 -0.05 0.45 -0.75 4.56 4.21 1x1oB1 TYR 124 HB2 0.01 0.19 0.18 -0.04 3.06 3.39 1x1oB1 TYR 124 HB3 0.01 -0.03 -0.09 -0.04 2.98 2.83 1x1oB1 TYR 124 HD2 0.01 0.28 -0.04 -0.04 7.15 7.36 1x1oB1 TYR 124 HE2 0.01 -0.01 -0.27 -0.04 6.85 6.54 1x1oB1 VAL 125 H 0.13 0.70 -0.05 -0.55 8.24 8.47 1x1oB1 VAL 125 HA 0.07 -0.01 0.34 -0.75 4.13 3.77 1x1oB1 VAL 125 HB 0.04 0.12 0.15 -0.04 2.12 2.40 1x1oB1 VAL 125 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.88 1x1oB1 VAL 125 HG23 0.05 -0.01 -0.22 -0.04 0.95 0.73 1x1oB1 GLU 126 H 0.03 0.67 -0.11 -0.55 8.60 8.65 1x1oB1 GLU 126 HA 0.01 0.02 0.42 -0.75 4.29 3.99 1x1oB1 GLU 126 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 1x1oB1 GLU 126 HB3 0.00 -0.08 0.07 -0.04 1.99 1.94 1x1oB1 GLU 126 HG2 0.01 -0.05 0.06 -0.04 2.34 2.32 1x1oB1 GLU 126 HG3 0.02 0.35 0.16 -0.04 2.34 2.83 1x1oB1 ALA 127 H -0.00 0.37 -0.39 -0.55 8.40 7.83 1x1oB1 ALA 127 HA -0.03 -0.01 0.44 -0.75 4.34 3.99 1x1oB1 ALA 127 HB3 -0.07 0.01 0.12 -0.04 1.41 1.43 1x1oB1 LEU 128 H 0.02 0.41 -0.44 -0.55 8.37 7.81 1x1oB1 LEU 128 HA 0.01 0.08 0.67 -0.75 4.35 4.35 1x1oB1 LEU 128 HB2 0.04 0.11 0.04 -0.04 1.64 1.78 1x1oB1 LEU 128 HB3 0.01 0.07 0.02 -0.04 1.64 1.70 1x1oB1 LEU 128 HG 0.02 -0.06 -0.09 -0.04 1.64 1.46 1x1oB1 LEU 128 HD13 0.05 0.03 -0.43 -0.04 0.93 0.54 1x1oB1 LEU 128 HD23 0.05 -0.02 -0.35 -0.04 0.89 0.53 1x1oB1 ALA 129 H 0.00 0.35 -0.41 -0.55 8.40 7.80 1x1oB1 ALA 129 HA 0.00 0.02 0.46 -0.75 4.34 4.06 1x1oB1 ALA 129 HB3 0.00 -0.01 0.13 -0.04 1.41 1.48 1x1oB1 GLY 130 H -0.00 0.15 0.21 -0.55 8.43 8.24 1x1oB1 GLY 130 HA2 -0.01 -0.07 0.36 -0.51 4.01 3.79 1x1oB1 GLY 130 HA3 -0.01 0.15 0.76 -0.51 4.01 4.41 1x1oB1 THR 131 H -0.01 0.52 -0.07 -0.55 8.28 8.17 1x1oB1 THR 131 HA -0.02 0.17 0.93 -0.75 4.39 4.73 1x1oB1 THR 131 HB -0.02 -0.02 0.08 -0.04 4.32 4.31 1x1oB1 THR 131 HG23 -0.01 0.01 -0.31 -0.04 1.22 0.87 1x1oB1 LYS 132 H -0.04 0.17 0.16 -0.55 8.42 8.15 1x1oB1 LYS 132 HA -0.04 0.12 0.62 -0.75 4.32 4.26 1x1oB1 LYS 132 HB2 -0.07 -0.02 0.12 -0.04 1.87 1.86 1x1oB1 LYS 132 HB3 -0.04 -0.03 0.08 -0.04 1.79 1.76 1x1oB1 LYS 132 HG2 -0.05 -0.02 0.09 -0.04 1.46 1.44 1x1oB1 LYS 132 HG3 -0.10 0.09 -0.18 -0.04 1.46 1.23 1x1oB1 LYS 132 HD2 -0.08 -0.04 -0.02 -0.04 1.69 1.52 1x1oB1 LYS 132 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.57 1x1oB1 LYS 132 HE2 -0.05 0.04 -0.03 -0.04 2.99 2.91 1x1oB1 LYS 132 HE3 -0.09 0.02 -0.15 -0.04 2.99 2.73 1x1oB1 ALA 133 H -0.05 -0.04 -0.17 -0.55 8.40 7.59 1x1oB1 ALA 133 HA -0.16 0.22 0.39 -0.75 4.34 4.03 1x1oB1 ALA 133 HB3 -0.04 0.02 -0.08 -0.04 1.41 1.27 1x1oB1 GLN 134 H -0.14 0.40 0.32 -0.55 8.47 8.51 1x1oB1 GLN 134 HA 0.02 0.23 0.92 -0.75 4.36 4.78 1x1oB1 GLN 134 HB2 0.15 -0.05 0.11 -0.04 2.15 2.31 1x1oB1 GLN 134 HB3 0.11 -0.02 0.01 -0.04 2.02 2.08 1x1oB1 GLN 134 HG2 0.02 0.05 -0.01 -0.04 2.40 2.42 1x1oB1 GLN 134 HG3 -0.06 0.19 -0.07 -0.04 2.39 2.41 1x1oB1 GLN 134 HE21 0.07 -0.06 -0.01 -0.04 6.97 6.92 1x1oB1 GLN 134 HE22 0.01 0.06 -0.00 -0.04 7.69 7.72 1x1oB1 ILE 135 H 0.05 0.24 0.14 -0.55 8.25 8.14 1x1oB1 ILE 135 HA 0.06 0.21 0.88 -0.75 4.18 4.57 1x1oB1 ILE 135 HB 0.04 0.03 0.12 -0.04 1.89 2.04 1x1oB1 ILE 135 HG12 0.08 0.09 -0.19 -0.04 1.49 1.42 1x1oB1 ILE 135 HG13 0.12 -0.03 -0.26 -0.04 1.21 1.00 1x1oB1 ILE 135 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1x1oB1 ILE 135 HD13 0.12 0.00 -0.12 -0.04 0.88 0.84 1x1oB1 LEU 136 H 0.04 0.70 0.36 -0.55 8.37 8.93 1x1oB1 LEU 136 HA 0.02 0.42 1.00 -0.75 4.35 5.04 1x1oB1 LEU 136 HB2 0.07 -0.14 -0.07 -0.04 1.64 1.45 1x1oB1 LEU 136 HB3 0.06 0.02 -0.02 -0.04 1.64 1.66 1x1oB1 LEU 136 HG 0.12 -0.00 -0.37 -0.04 1.64 1.34 1x1oB1 LEU 136 HD13 -0.25 -0.02 -0.19 -0.04 0.93 0.43 1x1oB1 LEU 136 HD23 -0.07 0.05 -0.32 -0.04 0.89 0.51 1x1oB1 ASP 137 H 0.02 0.31 0.22 -0.55 8.40 8.40 1x1oB1 ASP 137 HA -0.04 0.17 0.84 -0.75 4.63 4.85 1x1oB1 ASP 137 HB2 -0.03 -0.09 0.14 -0.04 2.71 2.69 1x1oB1 ASP 137 HB3 -0.02 0.07 0.05 -0.04 2.70 2.76 1x1oB1 THR 138 H -0.04 0.21 0.06 -0.55 8.28 7.95 1x1oB1 THR 138 HA -0.10 0.23 0.65 -0.75 4.39 4.42 1x1oB1 THR 138 HB -0.09 -0.08 0.07 -0.04 4.32 4.18 1x1oB1 THR 138 HG23 -0.06 0.03 -0.55 -0.04 1.22 0.60 1x1oB1 ARG 139 H -0.09 0.13 0.04 -0.55 8.46 7.98 1x1oB1 ARG 139 HA -0.09 0.28 0.71 -0.75 4.34 4.48 1x1oB1 ARG 139 HB2 -0.08 -0.04 0.02 -0.04 1.90 1.76 1x1oB1 ARG 139 HB3 -0.05 0.02 0.12 -0.04 1.80 1.84 1x1oB1 ARG 139 HG2 -0.09 0.11 -0.15 -0.04 1.67 1.50 1x1oB1 ARG 139 HG3 -0.11 0.03 -0.29 -0.04 1.67 1.25 1x1oB1 ARG 139 HD2 -0.09 0.02 -0.33 -0.04 3.22 2.79 1x1oB1 ARG 139 HD3 -0.09 -0.02 -0.15 -0.04 3.22 2.93 1x1oB1 LYS 140 H -0.06 -0.01 -0.35 -0.55 8.42 7.45 1x1oB1 LYS 140 HA -0.03 0.18 0.54 -0.75 4.32 4.26 1x1oB1 LYS 140 HB2 -0.04 -0.04 0.13 -0.04 1.87 1.87 1x1oB1 LYS 140 HB3 -0.07 0.09 0.10 -0.04 1.79 1.87 1x1oB1 LYS 140 HG2 -0.14 0.10 -0.04 -0.04 1.46 1.34 1x1oB1 LYS 140 HG3 -0.10 -0.15 -0.04 -0.04 1.46 1.14 1x1oB1 LYS 140 HD2 -0.13 -0.13 0.03 -0.04 1.69 1.42 1x1oB1 LYS 140 HD3 -0.37 0.08 -0.00 -0.04 1.68 1.34 1x1oB1 LYS 140 HE2 -0.15 0.08 -0.02 -0.04 2.99 2.85 1x1oB1 LYS 140 HE3 -0.10 -0.04 -0.02 -0.04 2.99 2.78 1x1oB1 THR 141 H -0.02 0.46 -0.35 -0.55 8.28 7.83 1x1oB1 THR 141 HA -0.00 0.23 0.70 -0.75 4.39 4.56 1x1oB1 THR 141 HB -0.03 -0.05 -0.07 -0.04 4.32 4.13 1x1oB1 THR 141 HG23 -0.06 -0.00 -0.21 -0.04 1.22 0.91 1x1oB1 THR 142 H -0.01 0.12 0.05 -0.55 8.28 7.88 1x1oB1 THR 142 HA -0.01 0.18 0.45 -0.75 4.39 4.26 1x1oB1 THR 142 HB -0.04 -0.15 0.06 -0.04 4.32 4.15 1x1oB1 THR 142 HG23 -0.07 0.06 -0.07 -0.04 1.22 1.10 1x1oB1 PRO 143 HA 0.04 -0.04 0.43 -0.51 4.44 4.36 1x1oB1 PRO 143 HB2 0.02 0.04 0.11 -0.04 2.28 2.41 1x1oB1 PRO 143 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 1x1oB1 PRO 143 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 1x1oB1 PRO 143 HG3 0.02 0.06 0.13 -0.04 2.03 2.20 1x1oB1 PRO 143 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 1x1oB1 PRO 143 HD3 0.01 0.25 0.29 -0.04 3.65 4.16 1x1oB1 GLY 144 H 0.09 0.09 0.21 -0.55 8.43 8.27 1x1oB1 GLY 144 HA2 0.16 0.01 0.39 -0.51 4.01 4.06 1x1oB1 GLY 144 HA3 0.19 0.19 0.56 -0.51 4.01 4.44 1x1oB1 LEU 145 H 0.06 0.70 -0.32 -0.55 8.37 8.27 1x1oB1 LEU 145 HA 0.21 0.19 0.96 -0.75 4.35 4.96 1x1oB1 LEU 145 HB2 -0.02 0.12 -0.02 -0.04 1.64 1.69 1x1oB1 LEU 145 HB3 0.01 -0.11 0.13 -0.04 1.64 1.62 1x1oB1 LEU 145 HG -0.16 -0.04 -0.04 -0.04 1.64 1.36 1x1oB1 LEU 145 HD13 -0.19 0.11 -0.41 -0.04 0.93 0.39 1x1oB1 LEU 145 HD23 -0.23 0.01 -0.05 -0.04 0.89 0.58 1x1oB1 ARG 146 H 0.07 0.13 -0.07 -0.55 8.46 8.03 1x1oB1 ARG 146 HA -0.03 0.05 0.28 -0.75 4.34 3.89 1x1oB1 ARG 146 HB2 -0.09 0.04 0.06 -0.04 1.90 1.87 1x1oB1 ARG 146 HB3 -0.09 -0.02 0.08 -0.04 1.80 1.73 1x1oB1 ARG 146 HG2 -0.82 -0.00 -0.23 -0.04 1.67 0.57 1x1oB1 ARG 146 HG3 -0.28 -0.03 0.00 -0.04 1.67 1.32 1x1oB1 ARG 146 HD2 -0.66 -0.04 0.05 -0.04 3.22 2.53 1x1oB1 ARG 146 HD3 -0.66 0.20 0.10 -0.04 3.22 2.82 1x1oB1 ALA 147 H 0.19 0.14 -0.16 -0.55 8.40 8.03 1x1oB1 ALA 147 HA 0.28 0.11 0.35 -0.75 4.34 4.33 1x1oB1 ALA 147 HB3 0.27 0.03 -0.00 -0.04 1.41 1.67 1x1oB1 LEU 148 H 0.17 0.13 -0.28 -0.55 8.37 7.84 1x1oB1 LEU 148 HA 0.22 0.05 0.44 -0.75 4.35 4.30 1x1oB1 LEU 148 HB2 0.13 0.14 0.12 -0.04 1.64 1.99 1x1oB1 LEU 148 HB3 0.10 0.00 -0.01 -0.04 1.64 1.69 1x1oB1 LEU 148 HG 0.17 -0.06 -0.01 -0.04 1.64 1.70 1x1oB1 LEU 148 HD13 0.31 0.01 0.01 -0.04 0.93 1.22 1x1oB1 LEU 148 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.81 1x1oB1 GLU 149 H 0.08 0.59 -0.07 -0.55 8.60 8.66 1x1oB1 GLU 149 HA 0.06 0.05 0.52 -0.75 4.29 4.16 1x1oB1 GLU 149 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 1x1oB1 GLU 149 HB3 0.00 0.00 0.02 -0.04 1.99 1.97 1x1oB1 GLU 149 HG2 0.00 0.01 -0.01 -0.04 2.34 2.31 1x1oB1 GLU 149 HG3 0.02 0.14 0.03 -0.04 2.34 2.49 1x1oB1 LYS 150 H 0.07 0.64 -0.12 -0.55 8.42 8.46 1x1oB1 LYS 150 HA 0.03 0.01 0.39 -0.75 4.32 4.00 1x1oB1 LYS 150 HB2 0.12 0.09 0.10 -0.04 1.87 2.14 1x1oB1 LYS 150 HB3 0.08 -0.02 0.00 -0.04 1.79 1.81 1x1oB1 LYS 150 HG2 -0.05 -0.05 -0.02 -0.04 1.46 1.30 1x1oB1 LYS 150 HG3 -0.07 0.26 0.06 -0.04 1.46 1.66 1x1oB1 LYS 150 HD2 -0.43 -0.01 -0.06 -0.04 1.69 1.15 1x1oB1 LYS 150 HD3 -0.04 -0.05 -0.10 -0.04 1.68 1.45 1x1oB1 LYS 150 HE2 0.11 -0.05 -0.14 -0.04 2.99 2.87 1x1oB1 LYS 150 HE3 0.08 -0.03 -0.07 -0.04 2.99 2.92 1x1oB1 TYR 151 H 0.26 0.37 -0.34 -0.55 8.29 8.03 1x1oB1 TYR 151 HA 0.11 0.06 0.41 -0.75 4.56 4.38 1x1oB1 TYR 151 HB2 0.20 0.04 0.11 -0.04 3.06 3.36 1x1oB1 TYR 151 HB3 0.16 0.18 0.22 -0.04 2.98 3.50 1x1oB1 TYR 151 HD2 0.16 0.06 -0.01 -0.04 7.15 7.32 1x1oB1 TYR 151 HE2 0.22 -0.08 -0.01 -0.04 6.85 6.93 1x1oB1 ALA 152 H 0.12 0.46 -0.15 -0.55 8.40 8.28 1x1oB1 ALA 152 HA -0.19 -0.06 0.35 -0.75 4.34 3.69 1x1oB1 ALA 152 HB3 0.02 0.06 0.14 -0.04 1.41 1.59 1x1oB1 VAL 153 H -0.01 0.41 -0.38 -0.55 8.24 7.71 1x1oB1 VAL 153 HA -0.03 0.01 0.33 -0.75 4.13 3.70 1x1oB1 VAL 153 HB 0.00 0.19 0.04 -0.04 2.12 2.31 1x1oB1 VAL 153 HG13 -0.01 -0.00 -0.33 -0.04 0.97 0.59 1x1oB1 VAL 153 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 1x1oB1 ARG 154 H -0.05 0.40 -0.21 -0.55 8.46 8.05 1x1oB1 ARG 154 HA -0.01 0.36 0.36 -0.75 4.34 4.30 1x1oB1 ARG 154 HB2 -0.06 0.07 0.16 -0.04 1.90 2.02 1x1oB1 ARG 154 HB3 -0.00 -0.03 0.02 -0.04 1.80 1.75 1x1oB1 ARG 154 HG2 0.03 0.04 0.02 -0.04 1.67 1.71 1x1oB1 ARG 154 HG3 0.05 0.14 0.04 -0.04 1.67 1.85 1x1oB1 ARG 154 HD2 0.06 0.02 0.01 -0.04 3.22 3.26 1x1oB1 ARG 154 HD3 0.07 -0.06 -0.01 -0.04 3.22 3.18 1x1oB1 VAL 155 H -0.26 0.44 -0.16 -0.55 8.24 7.71 1x1oB1 VAL 155 HA -0.09 0.03 0.38 -0.75 4.13 3.69 1x1oB1 VAL 155 HB -0.18 0.11 0.14 -0.04 2.12 2.14 1x1oB1 VAL 155 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1x1oB1 VAL 155 HG23 -0.58 -0.00 0.00 -0.04 0.95 0.33 1x1oB1 GLY 156 H -0.06 0.41 -0.25 -0.55 8.43 7.99 1x1oB1 GLY 156 HA2 -0.00 0.04 0.48 -0.51 4.01 4.02 1x1oB1 GLY 156 HA3 -0.01 -0.07 0.40 -0.51 4.01 3.82 1x1oB1 GLY 157 H -0.02 0.36 -0.45 -0.55 8.43 7.78 1x1oB1 GLY 157 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 1x1oB1 GLY 157 HA3 0.02 0.12 0.88 -0.51 4.01 4.51 1x1oB1 GLY 158 H 0.00 0.37 0.01 -0.55 8.43 8.27 1x1oB1 GLY 158 HA2 0.03 0.08 0.65 -0.51 4.01 4.25 1x1oB1 GLY 158 HA3 0.01 -0.09 0.21 -0.51 4.01 3.63 1x1oB1 ARG 159 H 0.03 0.84 0.35 -0.55 8.46 9.13 1x1oB1 ARG 159 HA 0.02 0.17 0.87 -0.75 4.34 4.65 1x1oB1 ARG 159 HB2 0.04 0.02 -0.01 -0.04 1.90 1.91 1x1oB1 ARG 159 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 1x1oB1 ARG 159 HG2 0.05 0.03 -0.15 -0.04 1.67 1.56 1x1oB1 ARG 159 HG3 0.08 -0.00 -0.04 -0.04 1.67 1.66 1x1oB1 ARG 159 HD2 0.03 -0.06 0.03 -0.04 3.22 3.17 1x1oB1 ARG 159 HD3 0.03 0.14 -0.06 -0.04 3.22 3.29 1x1oB1 ASN 160 H 0.01 0.19 0.13 -0.55 8.53 8.32 1x1oB1 ASN 160 HA 0.02 -0.01 0.88 -0.75 4.76 4.90 1x1oB1 ASN 160 HB2 0.04 -0.00 0.07 -0.04 2.88 2.95 1x1oB1 ASN 160 HB3 0.05 0.13 -0.02 -0.04 2.79 2.91 1x1oB1 ASN 160 HD21 0.04 0.32 -0.02 -0.04 7.03 7.33 1x1oB1 ASN 160 HD22 0.03 -0.06 -0.10 -0.04 7.74 7.56 1x1oB1 HIS 161 H 0.08 0.02 0.04 -0.55 8.41 8.01 1x1oB1 HIS 161 HA -0.08 0.15 0.53 -0.75 4.63 4.47 1x1oB1 HIS 161 HB2 -0.06 0.07 -0.00 -0.04 3.26 3.22 1x1oB1 HIS 161 HB3 -0.06 0.04 -0.13 -0.04 3.20 3.01 1x1oB1 HIS 161 HD2 -0.08 -0.01 -0.10 -0.04 6.97 6.74 1x1oB1 HIS 161 HE1 -0.08 0.04 -0.11 -0.04 7.75 7.56 1x1oB1 ARG 162 H 0.70 0.06 -0.01 -0.55 8.46 8.66 1x1oB1 ARG 162 HA 0.04 0.10 0.22 -0.75 4.34 3.94 1x1oB1 ARG 162 HB2 -0.09 -0.10 -0.08 -0.04 1.90 1.58 1x1oB1 ARG 162 HB3 0.05 0.07 -0.05 -0.04 1.80 1.83 1x1oB1 ARG 162 HG2 -0.06 -0.08 -0.05 -0.04 1.67 1.44 1x1oB1 ARG 162 HG3 -0.10 -0.02 -0.25 -0.04 1.67 1.26 1x1oB1 ARG 162 HD2 -0.09 0.18 -0.02 -0.04 3.22 3.25 1x1oB1 ARG 162 HD3 -0.03 -0.04 -0.20 -0.04 3.22 2.91 1x1oB1 TYR 163 H 0.02 0.11 0.09 -0.55 8.29 7.96 1x1oB1 TYR 163 HA -0.02 0.16 0.47 -0.75 4.56 4.42 1x1oB1 TYR 163 HB2 0.02 0.08 0.07 -0.04 3.06 3.18 1x1oB1 TYR 163 HB3 -0.11 -0.06 0.03 -0.04 2.98 2.80 1x1oB1 TYR 163 HD2 0.18 0.01 -0.18 -0.04 7.15 7.13 1x1oB1 TYR 163 HE2 0.14 -0.02 -0.04 -0.04 6.85 6.89 1x1oB1 GLY 164 H -0.33 0.07 -0.12 -0.55 8.43 7.51 1x1oB1 GLY 164 HA2 -0.06 0.20 0.39 -0.51 4.01 4.03 1x1oB1 GLY 164 HA3 -0.06 0.01 0.34 -0.51 4.01 3.79 1x1oB1 LEU 165 H 0.06 0.20 0.14 -0.55 8.37 8.23 1x1oB1 LEU 165 HA -0.04 0.19 0.61 -0.75 4.35 4.36 1x1oB1 LEU 165 HB2 0.11 0.01 0.08 -0.04 1.64 1.79 1x1oB1 LEU 165 HB3 0.05 0.08 0.14 -0.04 1.64 1.86 1x1oB1 LEU 165 HG 0.04 -0.05 0.03 -0.04 1.64 1.61 1x1oB1 LEU 165 HD13 0.06 0.01 0.02 -0.04 0.93 0.98 1x1oB1 LEU 165 HD23 0.01 0.01 -0.02 -0.04 0.89 0.86 1x1oB1 PHE 166 H -0.27 -0.05 -0.25 -0.55 8.34 7.21 1x1oB1 PHE 166 HA 0.04 0.27 0.72 -0.75 4.62 4.89 1x1oB1 PHE 166 HB2 0.04 0.08 0.06 -0.04 3.15 3.29 1x1oB1 PHE 166 HB3 0.04 -0.00 0.02 -0.04 3.06 3.07 1x1oB1 PHE 166 HD2 0.05 0.01 -0.16 -0.04 7.28 7.15 1x1oB1 PHE 166 HE2 0.09 0.05 -0.09 -0.04 7.38 7.38 1x1oB1 PHE 166 HZ -0.14 0.04 -0.10 -0.04 7.32 7.08 1x1oB1 ASP 167 H -0.52 0.02 -0.24 -0.55 8.40 7.11 1x1oB1 ASP 167 HA 0.07 0.35 0.99 -0.75 4.63 5.28 1x1oB1 ASP 167 HB2 0.00 0.09 0.16 -0.04 2.71 2.92 1x1oB1 ASP 167 HB3 -0.00 0.03 -0.10 -0.04 2.70 2.60 1x1oB1 GLY 168 H -0.08 0.27 -0.20 -0.55 8.43 7.88 1x1oB1 GLY 168 HA2 -0.02 0.16 0.60 -0.51 4.01 4.24 1x1oB1 GLY 168 HA3 -0.02 -0.04 0.22 -0.51 4.01 3.66 1x1oB1 ILE 169 H -0.04 0.28 0.12 -0.55 8.25 8.06 1x1oB1 ILE 169 HA -0.07 0.15 0.86 -0.75 4.18 4.37 1x1oB1 ILE 169 HB -0.06 0.21 0.21 -0.04 1.89 2.21 1x1oB1 ILE 169 HG12 -0.07 0.03 -0.09 -0.04 1.49 1.32 1x1oB1 ILE 169 HG13 -0.08 -0.08 -0.15 -0.04 1.21 0.86 1x1oB1 ILE 169 HG23 -0.08 -0.00 -0.13 -0.04 0.93 0.68 1x1oB1 ILE 169 HD13 -0.09 0.03 -0.12 -0.04 0.88 0.66 1x1oB1 LEU 170 H -0.09 0.26 0.05 -0.55 8.37 8.05 1x1oB1 LEU 170 HA -0.03 0.27 0.79 -0.75 4.35 4.63 1x1oB1 LEU 170 HB2 -0.04 0.04 -0.25 -0.04 1.64 1.34 1x1oB1 LEU 170 HB3 -0.05 -0.02 0.01 -0.04 1.64 1.54 1x1oB1 LEU 170 HG -0.01 -0.09 -0.44 -0.04 1.64 1.07 1x1oB1 LEU 170 HD13 0.00 0.02 -0.27 -0.04 0.93 0.64 1x1oB1 LEU 170 HD23 -0.14 -0.02 -0.15 -0.04 0.89 0.54 1x1oB1 LEU 171 H -0.04 0.74 0.20 -0.55 8.37 8.72 1x1oB1 LEU 171 HA -0.17 0.05 0.65 -0.75 4.35 4.12 1x1oB1 LEU 171 HB2 -0.01 -0.04 0.28 -0.04 1.64 1.83 1x1oB1 LEU 171 HB3 0.02 -0.04 0.01 -0.04 1.64 1.59 1x1oB1 LEU 171 HG -0.09 0.03 -0.06 -0.04 1.64 1.48 1x1oB1 LEU 171 HD13 -0.03 0.01 -0.25 -0.04 0.93 0.62 1x1oB1 LEU 171 HD23 -0.16 0.00 -0.06 -0.04 0.89 0.63 1x1oB1 LYS 172 H 0.76 0.16 0.22 -0.55 8.42 9.01 1x1oB1 LYS 172 HA 0.07 0.18 0.69 -0.75 4.32 4.50 1x1oB1 LYS 172 HB2 0.02 -0.06 0.09 -0.04 1.87 1.87 1x1oB1 LYS 172 HB3 0.02 -0.06 0.14 -0.04 1.79 1.85 1x1oB1 LYS 172 HG2 0.03 0.01 -0.15 -0.04 1.46 1.31 1x1oB1 LYS 172 HG3 0.16 0.25 -0.05 -0.04 1.46 1.78 1x1oB1 LYS 172 HD2 0.03 0.07 -0.03 -0.04 1.69 1.71 1x1oB1 LYS 172 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1x1oB1 LYS 172 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 1x1oB1 LYS 172 HE3 -0.02 -0.07 0.00 -0.04 2.99 2.86 1x1oB1 GLU 173 H 0.02 0.20 0.12 -0.55 8.60 8.39 1x1oB1 GLU 173 HA 0.02 0.10 0.35 -0.75 4.29 4.01 1x1oB1 GLU 173 HB2 0.01 0.04 0.10 -0.04 2.09 2.21 1x1oB1 GLU 173 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.03 1x1oB1 GLU 173 HG2 -0.01 0.02 -0.18 -0.04 2.34 2.12 1x1oB1 GLU 173 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1x1oB1 ASN 174 H -0.08 0.08 -0.21 -0.55 8.53 7.78 1x1oB1 ASN 174 HA -0.06 0.11 0.37 -0.75 4.76 4.42 1x1oB1 ASN 174 HB2 -0.28 -0.03 0.04 -0.04 2.88 2.57 1x1oB1 ASN 174 HB3 -0.18 0.09 -0.00 -0.04 2.79 2.66 1x1oB1 ASN 174 HD21 -0.06 0.04 0.00 -0.04 7.03 6.97 1x1oB1 ASN 174 HD22 -0.12 0.01 0.01 -0.04 7.74 7.60 1x1oB1 HIS 175 H -0.13 0.14 -0.26 -0.55 8.41 7.62 1x1oB1 HIS 175 HA -0.00 0.12 0.46 -0.75 4.63 4.46 1x1oB1 HIS 175 HB2 -0.00 0.04 0.10 -0.04 3.26 3.36 1x1oB1 HIS 175 HB3 -0.00 0.08 0.03 -0.04 3.20 3.27 1x1oB1 HIS 175 HD2 -0.00 0.07 0.00 -0.04 6.97 7.00 1x1oB1 HIS 175 HE1 -0.02 0.06 0.10 -0.04 7.75 7.86 1x1oB1 VAL 176 H 0.07 0.43 -0.18 -0.55 8.24 8.01 1x1oB1 VAL 176 HA 0.05 0.07 0.28 -0.75 4.13 3.77 1x1oB1 VAL 176 HB 0.03 0.13 0.11 -0.04 2.12 2.35 1x1oB1 VAL 176 HG13 0.03 -0.04 -0.25 -0.04 0.97 0.66 1x1oB1 VAL 176 HG23 0.05 0.05 -0.10 -0.04 0.95 0.91 1x1oB1 ARG 177 H 0.01 0.55 -0.14 -0.55 8.46 8.33 1x1oB1 ARG 177 HA 0.01 -0.00 0.37 -0.75 4.34 3.96 1x1oB1 ARG 177 HB2 -0.02 0.12 0.13 -0.04 1.90 2.09 1x1oB1 ARG 177 HB3 -0.01 0.01 0.00 -0.04 1.80 1.76 1x1oB1 ARG 177 HG2 -0.00 -0.03 -0.00 -0.04 1.67 1.59 1x1oB1 ARG 177 HG3 -0.00 0.19 0.04 -0.04 1.67 1.85 1x1oB1 ARG 177 HD2 -0.01 -0.06 -0.09 -0.04 3.22 3.01 1x1oB1 ARG 177 HD3 -0.03 -0.05 -0.08 -0.04 3.22 3.03 1x1oB1 ALA 178 H 0.01 0.41 -0.20 -0.55 8.40 8.07 1x1oB1 ALA 178 HA 0.01 0.04 0.42 -0.75 4.34 4.05 1x1oB1 ALA 178 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 1x1oB1 ALA 179 H 0.04 0.46 -0.19 -0.55 8.40 8.16 1x1oB1 ALA 179 HA 0.02 0.11 0.50 -0.75 4.34 4.21 1x1oB1 ALA 179 HB3 0.03 -0.03 -0.03 -0.04 1.41 1.34 1x1oB1 GLY 180 H 0.02 0.32 -0.32 -0.55 8.43 7.90 1x1oB1 GLY 180 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 1x1oB1 GLY 180 HA3 0.01 0.13 0.68 -0.51 4.01 4.32 1x1oB1 GLY 181 H 0.02 0.48 0.05 -0.55 8.43 8.44 1x1oB1 GLY 181 HA2 0.02 -0.03 0.30 -0.51 4.01 3.78 1x1oB1 GLY 181 HA3 0.01 0.20 0.79 -0.51 4.01 4.51 1x1oB1 VAL 182 H 0.02 0.16 0.13 -0.55 8.24 8.00 1x1oB1 VAL 182 HA 0.02 0.08 0.38 -0.75 4.13 3.85 1x1oB1 VAL 182 HB 0.02 -0.04 0.13 -0.04 2.12 2.19 1x1oB1 VAL 182 HG13 0.02 0.07 -0.19 -0.04 0.97 0.83 1x1oB1 VAL 182 HG23 0.03 -0.00 0.10 -0.04 0.95 1.04 1x1oB1 GLY 183 H 0.01 0.07 -0.15 -0.55 8.43 7.81 1x1oB1 GLY 183 HA2 0.01 0.17 0.32 -0.51 4.01 4.00 1x1oB1 GLY 183 HA3 0.01 0.09 0.23 -0.51 4.01 3.83 1x1oB1 GLU 184 H 0.01 0.08 -0.33 -0.55 8.60 7.81 1x1oB1 GLU 184 HA 0.01 0.08 0.33 -0.75 4.29 3.95 1x1oB1 GLU 184 HB2 0.01 -0.02 -0.03 -0.04 2.09 2.01 1x1oB1 GLU 184 HB3 0.01 0.03 -0.19 -0.04 1.99 1.80 1x1oB1 GLU 184 HG2 0.01 0.54 0.08 -0.04 2.34 2.93 1x1oB1 GLU 184 HG3 0.01 -0.11 -0.19 -0.04 2.34 2.01 1x1oB1 ALA 185 H 0.01 0.45 -0.27 -0.55 8.40 8.05 1x1oB1 ALA 185 HA 0.01 0.06 0.39 -0.75 4.34 4.05 1x1oB1 ALA 185 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.37 1x1oB1 VAL 186 H 0.01 0.61 -0.09 -0.55 8.24 8.21 1x1oB1 VAL 186 HA -0.01 -0.02 0.37 -0.75 4.13 3.71 1x1oB1 VAL 186 HB 0.00 0.11 0.09 -0.04 2.12 2.28 1x1oB1 VAL 186 HG13 -0.01 0.01 -0.28 -0.04 0.97 0.65 1x1oB1 VAL 186 HG23 0.00 0.01 -0.00 -0.04 0.95 0.92 1x1oB1 ARG 187 H 0.00 0.46 -0.24 -0.55 8.46 8.13 1x1oB1 ARG 187 HA -0.00 0.12 0.49 -0.75 4.34 4.19 1x1oB1 ARG 187 HB2 0.00 0.03 0.13 -0.04 1.90 2.02 1x1oB1 ARG 187 HB3 -0.00 -0.03 -0.04 -0.04 1.80 1.69 1x1oB1 ARG 187 HG2 -0.00 0.07 0.04 -0.04 1.67 1.73 1x1oB1 ARG 187 HG3 0.00 0.04 0.05 -0.04 1.67 1.72 1x1oB1 ARG 187 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 1x1oB1 ARG 187 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 1x1oB1 ARG 188 H -0.00 0.62 -0.05 -0.55 8.46 8.48 1x1oB1 ARG 188 HA -0.00 0.03 0.41 -0.75 4.34 4.03 1x1oB1 ARG 188 HB2 -0.00 0.03 0.13 -0.04 1.90 2.01 1x1oB1 ARG 188 HB3 -0.00 -0.06 0.00 -0.04 1.80 1.70 1x1oB1 ARG 188 HG2 0.00 -0.05 0.04 -0.04 1.67 1.63 1x1oB1 ARG 188 HG3 0.00 0.26 0.10 -0.04 1.67 1.99 1x1oB1 ARG 188 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.10 1x1oB1 ARG 188 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 1x1oB1 ALA 189 H -0.02 0.40 -0.38 -0.55 8.40 7.86 1x1oB1 ALA 189 HA -0.03 0.02 0.40 -0.75 4.34 3.97 1x1oB1 ALA 189 HB3 -0.04 0.01 0.06 -0.04 1.41 1.39 1x1oB1 LYS 190 H -0.02 0.67 0.03 -0.55 8.42 8.55 1x1oB1 LYS 190 HA -0.02 0.00 0.39 -0.75 4.32 3.93 1x1oB1 LYS 190 HB2 -0.01 0.07 0.10 -0.04 1.87 1.98 1x1oB1 LYS 190 HB3 -0.01 -0.02 0.10 -0.04 1.79 1.82 1x1oB1 LYS 190 HG2 -0.02 -0.15 0.05 -0.04 1.46 1.29 1x1oB1 LYS 190 HG3 -0.01 0.22 0.07 -0.04 1.46 1.70 1x1oB1 LYS 190 HD2 -0.01 0.03 -0.19 -0.04 1.69 1.49 1x1oB1 LYS 190 HD3 -0.01 0.08 -0.01 -0.04 1.68 1.71 1x1oB1 LYS 190 HE2 -0.01 -0.04 0.05 -0.04 2.99 2.96 1x1oB1 LYS 190 HE3 -0.01 -0.12 0.07 -0.04 2.99 2.88 1x1oB1 ALA 191 H -0.01 0.24 -0.75 -0.55 8.40 7.33 1x1oB1 ALA 191 HA -0.01 0.05 0.50 -0.75 4.34 4.13 1x1oB1 ALA 191 HB3 -0.00 0.03 0.08 -0.04 1.41 1.47 1x1oB1 ARG 192 H -0.02 0.36 -0.18 -0.55 8.46 8.07 1x1oB1 ARG 192 HA -0.01 0.15 0.72 -0.75 4.34 4.45 1x1oB1 ARG 192 HB2 -0.00 -0.09 0.17 -0.04 1.90 1.94 1x1oB1 ARG 192 HB3 -0.00 0.01 -0.06 -0.04 1.80 1.71 1x1oB1 ARG 192 HG2 -0.01 0.15 0.00 -0.04 1.67 1.78 1x1oB1 ARG 192 HG3 -0.01 -0.03 -0.03 -0.04 1.67 1.56 1x1oB1 ARG 192 HD2 -0.00 -0.08 -0.01 -0.04 3.22 3.09 1x1oB1 ARG 192 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.11 1x1oB1 ALA 193 H -0.03 0.22 -0.05 -0.55 8.40 8.00 1x1oB1 ALA 193 HA -0.05 0.05 0.62 -0.75 4.34 4.20 1x1oB1 ALA 193 HB3 -0.06 0.01 -0.02 -0.04 1.41 1.29 1x1oB1 PRO 194 HA -0.06 0.03 0.42 -0.51 4.44 4.32 1x1oB1 PRO 194 HB2 -0.84 -0.06 0.05 -0.04 2.28 1.38 1x1oB1 PRO 194 HB3 -0.74 0.00 0.08 -0.04 2.02 1.33 1x1oB1 PRO 194 HG2 -0.14 0.02 0.04 -0.04 2.03 1.92 1x1oB1 PRO 194 HG3 -0.06 0.07 0.08 -0.04 2.03 2.09 1x1oB1 PRO 194 HD2 -0.15 0.04 0.14 -0.04 3.68 3.67 1x1oB1 PRO 194 HD3 -0.07 0.20 0.23 -0.04 3.65 3.96 1x1oB1 HIS 195 H 0.30 0.10 0.19 -0.55 8.41 8.45 1x1oB1 HIS 195 HA -0.07 0.23 0.43 -0.75 4.63 4.47 1x1oB1 HIS 195 HB2 0.01 0.03 0.14 -0.04 3.26 3.40 1x1oB1 HIS 195 HB3 -0.00 0.05 0.14 -0.04 3.20 3.34 1x1oB1 HIS 195 HD2 0.06 0.02 -0.06 -0.04 6.97 6.93 1x1oB1 HIS 195 HE1 0.17 -0.02 -0.00 -0.04 7.75 7.86 1x1oB1 TYR 196 H -0.75 -0.03 -0.41 -0.55 8.29 6.55 1x1oB1 TYR 196 HA -0.22 0.22 0.74 -0.75 4.56 4.55 1x1oB1 TYR 196 HB2 -0.16 0.01 0.11 -0.04 3.06 2.98 1x1oB1 TYR 196 HB3 -0.44 -0.01 -0.00 -0.04 2.98 2.48 1x1oB1 TYR 196 HD2 -0.20 -0.00 -0.12 -0.04 7.15 6.79 1x1oB1 TYR 196 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 1x1oB1 LEU 197 H -0.38 0.43 -0.32 -0.55 8.37 7.55 1x1oB1 LEU 197 HA -0.07 0.15 0.93 -0.75 4.35 4.61 1x1oB1 LEU 197 HB2 -0.26 0.10 -0.04 -0.04 1.64 1.41 1x1oB1 LEU 197 HB3 -0.12 -0.05 -0.01 -0.04 1.64 1.42 1x1oB1 LEU 197 HG -0.87 -0.12 -0.21 -0.04 1.64 0.40 1x1oB1 LEU 197 HD13 -0.10 -0.02 -0.18 -0.04 0.93 0.59 1x1oB1 LEU 197 HD23 0.12 0.05 -0.13 -0.04 0.89 0.89 1x1oB1 LYS 198 H -0.05 0.08 0.14 -0.55 8.42 8.03 1x1oB1 LYS 198 HA -0.04 0.22 0.71 -0.75 4.32 4.45 1x1oB1 LYS 198 HB2 -0.05 -0.07 0.04 -0.04 1.87 1.75 1x1oB1 LYS 198 HB3 -0.03 0.00 -0.08 -0.04 1.79 1.63 1x1oB1 LYS 198 HG2 -0.02 0.09 -0.05 -0.04 1.46 1.43 1x1oB1 LYS 198 HG3 -0.03 -0.01 -0.09 -0.04 1.46 1.28 1x1oB1 LYS 198 HD2 -0.04 -0.06 -0.04 -0.04 1.69 1.51 1x1oB1 LYS 198 HD3 -0.02 0.07 -0.06 -0.04 1.68 1.62 1x1oB1 LYS 198 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 1x1oB1 LYS 198 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1x1oB1 VAL 199 H -0.03 0.21 0.16 -0.55 8.24 8.02 1x1oB1 VAL 199 HA -0.05 0.14 0.79 -0.75 4.13 4.26 1x1oB1 VAL 199 HB -0.03 -0.02 0.23 -0.04 2.12 2.27 1x1oB1 VAL 199 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.74 1x1oB1 VAL 199 HG23 -0.04 0.03 -0.11 -0.04 0.95 0.79 1x1oB1 GLU 200 H -0.03 0.52 0.24 -0.55 8.60 8.79 1x1oB1 GLU 200 HA -0.01 0.35 0.96 -0.75 4.29 4.83 1x1oB1 GLU 200 HB2 -0.01 0.01 -0.08 -0.04 2.09 1.97 1x1oB1 GLU 200 HB3 0.01 0.11 0.14 -0.04 1.99 2.21 1x1oB1 GLU 200 HG2 0.02 -0.11 -0.34 -0.04 2.34 1.87 1x1oB1 GLU 200 HG3 0.01 0.02 -0.37 -0.04 2.34 1.96 1x1oB1 VAL 201 H -0.00 0.53 0.30 -0.55 8.24 8.52 1x1oB1 VAL 201 HA 0.00 0.08 0.96 -0.75 4.13 4.41 1x1oB1 VAL 201 HB -0.00 0.05 -0.13 -0.04 2.12 1.99 1x1oB1 VAL 201 HG13 0.00 0.03 0.01 -0.04 0.97 0.96 1x1oB1 VAL 201 HG23 0.02 0.03 -0.04 -0.04 0.95 0.91 1x1oB1 GLU 202 H 0.03 0.68 0.29 -0.55 8.60 9.05 1x1oB1 GLU 202 HA 0.01 0.20 0.87 -0.75 4.29 4.62 1x1oB1 GLU 202 HB2 0.04 -0.11 0.13 -0.04 2.09 2.11 1x1oB1 GLU 202 HB3 0.03 -0.01 0.02 -0.04 1.99 2.00 1x1oB1 GLU 202 HG2 0.01 0.02 -0.13 -0.04 2.34 2.20 1x1oB1 GLU 202 HG3 0.02 0.14 -0.15 -0.04 2.34 2.31 1x1oB1 VAL 203 H 0.04 0.79 0.45 -0.55 8.24 8.96 1x1oB1 VAL 203 HA 0.08 0.09 0.86 -0.75 4.13 4.41 1x1oB1 VAL 203 HB 0.15 -0.17 -0.06 -0.04 2.12 2.00 1x1oB1 VAL 203 HG13 0.04 0.04 -0.35 -0.04 0.97 0.66 1x1oB1 VAL 203 HG23 0.02 0.05 -0.09 -0.04 0.95 0.89 1x1oB1 ARG 204 H 0.12 0.07 0.17 -0.55 8.46 8.27 1x1oB1 ARG 204 HA 0.30 0.37 1.03 -0.75 4.34 5.29 1x1oB1 ARG 204 HB2 0.03 -0.05 0.06 -0.04 1.90 1.91 1x1oB1 ARG 204 HB3 0.02 0.09 0.18 -0.04 1.80 2.05 1x1oB1 ARG 204 HG2 0.08 0.13 -0.07 -0.04 1.67 1.76 1x1oB1 ARG 204 HG3 0.07 -0.12 -0.26 -0.04 1.67 1.32 1x1oB1 ARG 204 HD2 0.02 0.07 -0.00 -0.04 3.22 3.26 1x1oB1 ARG 204 HD3 0.03 -0.07 -0.04 -0.04 3.22 3.09 1x1oB1 SER 205 H 0.18 0.12 0.10 -0.55 8.46 8.31 1x1oB1 SER 205 HA -0.40 0.26 0.63 -0.75 4.49 4.23 1x1oB1 SER 205 HB2 -0.08 0.04 0.17 -0.04 3.95 4.03 1x1oB1 SER 205 HB3 -0.07 0.20 -0.17 -0.04 3.93 3.85 1x1oB1 LEU 206 H -0.08 0.26 0.16 -0.55 8.37 8.16 1x1oB1 LEU 206 HA 0.20 0.14 0.42 -0.75 4.35 4.36 1x1oB1 LEU 206 HB2 0.01 -0.00 0.11 -0.04 1.64 1.72 1x1oB1 LEU 206 HB3 0.06 0.10 0.04 -0.04 1.64 1.80 1x1oB1 LEU 206 HG 0.01 -0.07 0.06 -0.04 1.64 1.60 1x1oB1 LEU 206 HD13 0.03 0.02 0.01 -0.04 0.93 0.96 1x1oB1 LEU 206 HD23 0.24 0.06 -0.03 -0.04 0.89 1.11 1x1oB1 GLU 207 H 0.02 0.06 -0.20 -0.55 8.60 7.93 1x1oB1 GLU 207 HA 0.03 0.20 0.48 -0.75 4.29 4.24 1x1oB1 GLU 207 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 1x1oB1 GLU 207 HB3 0.01 0.09 0.04 -0.04 1.99 2.09 1x1oB1 GLU 207 HG2 0.00 0.10 0.02 -0.04 2.34 2.42 1x1oB1 GLU 207 HG3 0.01 0.04 -0.00 -0.04 2.34 2.35 1x1oB1 GLU 208 H 0.05 0.06 -0.19 -0.55 8.60 7.98 1x1oB1 GLU 208 HA 0.04 0.06 0.44 -0.75 4.29 4.08 1x1oB1 GLU 208 HB2 0.10 -0.03 0.17 -0.04 2.09 2.29 1x1oB1 GLU 208 HB3 0.06 0.07 0.11 -0.04 1.99 2.19 1x1oB1 GLU 208 HG2 0.03 0.05 0.05 -0.04 2.34 2.43 1x1oB1 GLU 208 HG3 0.03 -0.02 0.07 -0.04 2.34 2.38 1x1oB1 LEU 209 H 0.12 0.34 -0.29 -0.55 8.37 7.99 1x1oB1 LEU 209 HA 0.05 0.04 0.34 -0.75 4.35 4.03 1x1oB1 LEU 209 HB2 0.15 -0.04 0.04 -0.04 1.64 1.75 1x1oB1 LEU 209 HB3 0.11 0.19 0.16 -0.04 1.64 2.06 1x1oB1 LEU 209 HG 0.04 0.06 -0.27 -0.04 1.64 1.42 1x1oB1 LEU 209 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 1x1oB1 LEU 209 HD23 0.06 0.02 -0.01 -0.04 0.89 0.92 1x1oB1 GLU 210 H 0.05 0.37 -0.25 -0.55 8.60 8.22 1x1oB1 GLU 210 HA 0.02 0.09 0.37 -0.75 4.29 4.02 1x1oB1 GLU 210 HB2 0.03 0.12 0.20 -0.04 2.09 2.39 1x1oB1 GLU 210 HB3 0.02 -0.00 0.01 -0.04 1.99 1.97 1x1oB1 GLU 210 HG2 0.04 0.17 0.11 -0.04 2.34 2.62 1x1oB1 GLU 210 HG3 0.02 -0.05 0.03 -0.04 2.34 2.31 1x1oB1 GLU 211 H 0.03 0.36 -0.19 -0.55 8.60 8.25 1x1oB1 GLU 211 HA 0.02 0.07 0.42 -0.75 4.29 4.04 1x1oB1 GLU 211 HB2 0.03 0.11 0.21 -0.04 2.09 2.40 1x1oB1 GLU 211 HB3 0.02 -0.15 -0.05 -0.04 1.99 1.77 1x1oB1 GLU 211 HG2 0.02 0.06 0.04 -0.04 2.34 2.41 1x1oB1 GLU 211 HG3 0.02 0.18 0.03 -0.04 2.34 2.53 1x1oB1 ALA 212 H 0.03 0.59 -0.19 -0.55 8.40 8.28 1x1oB1 ALA 212 HA 0.01 -0.01 0.33 -0.75 4.34 3.91 1x1oB1 ALA 212 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1x1oB1 LEU 213 H 0.01 0.54 -0.12 -0.55 8.37 8.27 1x1oB1 LEU 213 HA 0.01 0.09 0.38 -0.75 4.35 4.08 1x1oB1 LEU 213 HB2 0.01 0.04 0.12 -0.04 1.64 1.77 1x1oB1 LEU 213 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 1x1oB1 LEU 213 HG 0.01 -0.00 -0.01 -0.04 1.64 1.60 1x1oB1 LEU 213 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 1x1oB1 LEU 213 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1x1oB1 GLU 214 H 0.01 0.43 -0.26 -0.55 8.60 8.23 1x1oB1 GLU 214 HA 0.01 0.07 0.46 -0.75 4.29 4.08 1x1oB1 GLU 214 HB2 0.01 -0.00 0.10 -0.04 2.09 2.15 1x1oB1 GLU 214 HB3 0.01 0.00 0.16 -0.04 1.99 2.12 1x1oB1 GLU 214 HG2 0.01 -0.09 -0.02 -0.04 2.34 2.20 1x1oB1 GLU 214 HG3 0.01 0.01 -0.17 -0.04 2.34 2.15 1x1oB1 ALA 215 H 0.01 0.43 -0.18 -0.55 8.40 8.12 1x1oB1 ALA 215 HA 0.00 0.07 0.54 -0.75 4.34 4.19 1x1oB1 ALA 215 HB3 0.00 -0.06 0.08 -0.04 1.41 1.39 1x1oB1 GLY 216 H 0.00 0.24 -0.44 -0.55 8.43 7.68 1x1oB1 GLY 216 HA2 0.00 0.09 0.22 -0.51 4.01 3.81 1x1oB1 GLY 216 HA3 -0.00 0.10 0.63 -0.51 4.01 4.23 1x1oB1 ALA 217 H 0.00 0.37 0.05 -0.55 8.40 8.28 1x1oB1 ALA 217 HA -0.01 0.00 0.40 -0.75 4.34 3.98 1x1oB1 ALA 217 HB3 -0.00 -0.01 -0.00 -0.04 1.41 1.35 1x1oB1 ASP 218 H -0.01 0.29 0.36 -0.55 8.40 8.49 1x1oB1 ASP 218 HA -0.00 0.19 0.64 -0.75 4.63 4.70 1x1oB1 ASP 218 HB2 -0.02 -0.13 0.07 -0.04 2.71 2.59 1x1oB1 ASP 218 HB3 -0.01 0.01 0.10 -0.04 2.70 2.75 1x1oB1 LEU 219 H -0.01 0.40 0.14 -0.55 8.37 8.35 1x1oB1 LEU 219 HA 0.00 0.30 0.73 -0.75 4.35 4.63 1x1oB1 LEU 219 HB2 -0.02 -0.13 -0.11 -0.04 1.64 1.34 1x1oB1 LEU 219 HB3 -0.02 -0.04 -0.10 -0.04 1.64 1.44 1x1oB1 LEU 219 HG -0.03 -0.02 -0.53 -0.04 1.64 1.02 1x1oB1 LEU 219 HD13 -0.09 -0.02 -0.16 -0.04 0.93 0.63 1x1oB1 LEU 219 HD23 -0.01 0.05 -0.00 -0.04 0.89 0.90 1x1oB1 ILE 220 H 0.00 0.57 0.19 -0.55 8.25 8.47 1x1oB1 ILE 220 HA -0.01 0.18 1.11 -0.75 4.18 4.71 1x1oB1 ILE 220 HB -0.03 0.05 0.04 -0.04 1.89 1.91 1x1oB1 ILE 220 HG12 -0.00 -0.01 -0.17 -0.04 1.49 1.26 1x1oB1 ILE 220 HG13 -0.00 0.01 -0.61 -0.04 1.21 0.56 1x1oB1 ILE 220 HG23 -0.04 -0.02 -0.17 -0.04 0.93 0.66 1x1oB1 ILE 220 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.68 1x1oB1 LEU 221 H -0.01 0.78 0.32 -0.55 8.37 8.92 1x1oB1 LEU 221 HA -0.02 0.26 0.98 -0.75 4.35 4.81 1x1oB1 LEU 221 HB2 0.02 0.00 -0.15 -0.04 1.64 1.46 1x1oB1 LEU 221 HB3 0.00 -0.10 0.02 -0.04 1.64 1.51 1x1oB1 LEU 221 HG 0.01 0.07 -0.28 -0.04 1.64 1.40 1x1oB1 LEU 221 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.69 1x1oB1 LEU 221 HD23 0.00 -0.04 -0.49 -0.04 0.89 0.33 1x1oB1 LEU 222 H -0.12 1.01 0.43 -0.55 8.37 9.15 1x1oB1 LEU 222 HA -0.38 0.11 0.74 -0.75 4.35 4.07 1x1oB1 LEU 222 HB2 -0.29 -0.05 0.28 -0.04 1.64 1.54 1x1oB1 LEU 222 HB3 -1.19 -0.04 0.01 -0.04 1.64 0.39 1x1oB1 LEU 222 HG -0.25 0.10 -0.01 -0.04 1.64 1.44 1x1oB1 LEU 222 HD13 -0.31 0.00 -0.06 -0.04 0.93 0.52 1x1oB1 LEU 222 HD23 -0.62 -0.00 -0.16 -0.04 0.89 0.06 1x1oB1 ASP 223 H 0.11 0.64 0.31 -0.55 8.40 8.91 1x1oB1 ASP 223 HA 0.07 0.12 0.68 -0.75 4.63 4.74 1x1oB1 ASP 223 HB2 0.05 -0.07 -0.03 -0.04 2.71 2.63 1x1oB1 ASP 223 HB3 0.12 0.04 0.05 -0.04 2.70 2.87 1x1oB1 ASN 224 H 0.09 0.70 0.44 -0.55 8.53 9.22 1x1oB1 ASN 224 HA 0.09 0.12 0.34 -0.75 4.76 4.56 1x1oB1 ASN 224 HB2 0.07 0.05 -0.33 -0.04 2.88 2.62 1x1oB1 ASN 224 HB3 0.04 -0.00 0.20 -0.04 2.79 2.99 1x1oB1 ASN 224 HD21 0.02 -0.10 -0.03 -0.04 7.03 6.87 1x1oB1 ASN 224 HD22 0.03 0.02 -0.11 -0.04 7.74 7.64 1x1oB1 PHE 225 H 0.31 0.11 -0.22 -0.55 8.34 7.99 1x1oB1 PHE 225 HA 0.01 0.16 0.54 -0.75 4.62 4.57 1x1oB1 PHE 225 HB2 0.01 -0.01 -0.04 -0.04 3.15 3.07 1x1oB1 PHE 225 HB3 0.01 0.05 -0.18 -0.04 3.06 2.91 1x1oB1 PHE 225 HD2 0.01 0.04 -0.50 -0.04 7.28 6.79 1x1oB1 PHE 225 HE2 0.01 0.04 -0.30 -0.04 7.38 7.09 1x1oB1 PHE 225 HZ 0.01 -0.01 -0.45 -0.04 7.32 6.82 1x1oB1 PRO 226 HA 0.04 0.14 0.48 -0.51 4.44 4.58 1x1oB1 PRO 226 HB2 -0.00 -0.19 0.06 -0.04 2.28 2.10 1x1oB1 PRO 226 HB3 0.00 0.07 0.14 -0.04 2.02 2.20 1x1oB1 PRO 226 HG2 -0.06 0.04 0.11 -0.04 2.03 2.08 1x1oB1 PRO 226 HG3 -0.03 0.14 0.09 -0.04 2.03 2.19 1x1oB1 PRO 226 HD2 -0.16 -0.03 0.21 -0.04 3.68 3.66 1x1oB1 PRO 226 HD3 -0.15 0.33 0.29 -0.04 3.65 4.09 1x1oB1 LEU 227 H 0.04 0.18 0.16 -0.55 8.37 8.20 1x1oB1 LEU 227 HA 0.06 0.13 0.33 -0.75 4.35 4.12 1x1oB1 LEU 227 HB2 0.03 0.04 0.13 -0.04 1.64 1.80 1x1oB1 LEU 227 HB3 0.03 -0.04 0.12 -0.04 1.64 1.70 1x1oB1 LEU 227 HG 0.03 0.01 -0.19 -0.04 1.64 1.44 1x1oB1 LEU 227 HD13 0.03 0.01 -0.06 -0.04 0.93 0.88 1x1oB1 LEU 227 HD23 0.02 0.02 -0.02 -0.04 0.89 0.86 1x1oB1 GLU 228 H 0.03 0.08 -0.15 -0.55 8.60 8.02 1x1oB1 GLU 228 HA 0.03 0.15 0.42 -0.75 4.29 4.13 1x1oB1 GLU 228 HB2 0.01 -0.05 0.06 -0.04 2.09 2.07 1x1oB1 GLU 228 HB3 0.02 0.07 0.01 -0.04 1.99 2.04 1x1oB1 GLU 228 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 1x1oB1 GLU 228 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 1x1oB1 ALA 229 H 0.05 0.12 -0.30 -0.55 8.40 7.72 1x1oB1 ALA 229 HA 0.07 0.07 0.43 -0.75 4.34 4.15 1x1oB1 ALA 229 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1x1oB1 LEU 230 H 0.16 0.44 -0.31 -0.55 8.37 8.11 1x1oB1 LEU 230 HA 0.12 -0.00 0.39 -0.75 4.35 4.11 1x1oB1 LEU 230 HB2 0.14 0.08 -0.06 -0.04 1.64 1.76 1x1oB1 LEU 230 HB3 0.07 0.14 0.08 -0.04 1.64 1.89 1x1oB1 LEU 230 HG -0.03 -0.06 -0.01 -0.04 1.64 1.50 1x1oB1 LEU 230 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.89 1x1oB1 LEU 230 HD23 0.01 0.01 -0.19 -0.04 0.89 0.68 1x1oB1 ARG 231 H 0.06 0.48 -0.13 -0.55 8.46 8.32 1x1oB1 ARG 231 HA 0.02 0.16 0.42 -0.75 4.34 4.20 1x1oB1 ARG 231 HB2 0.03 0.07 0.16 -0.04 1.90 2.12 1x1oB1 ARG 231 HB3 0.02 0.01 0.04 -0.04 1.80 1.83 1x1oB1 ARG 231 HG2 0.02 0.07 0.08 -0.04 1.67 1.79 1x1oB1 ARG 231 HG3 0.03 0.07 0.08 -0.04 1.67 1.81 1x1oB1 ARG 231 HD2 0.02 -0.08 -0.02 -0.04 3.22 3.09 1x1oB1 ARG 231 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 1x1oB1 GLU 232 H 0.06 0.34 -0.24 -0.55 8.60 8.22 1x1oB1 GLU 232 HA 0.03 0.06 0.43 -0.75 4.29 4.05 1x1oB1 GLU 232 HB2 0.04 0.05 0.12 -0.04 2.09 2.26 1x1oB1 GLU 232 HB3 0.08 0.05 0.14 -0.04 1.99 2.21 1x1oB1 GLU 232 HG2 0.03 -0.05 0.00 -0.04 2.34 2.29 1x1oB1 GLU 232 HG3 0.05 -0.02 -0.11 -0.04 2.34 2.21 1x1oB1 ALA 233 H 0.09 0.46 -0.29 -0.55 8.40 8.12 1x1oB1 ALA 233 HA 0.06 -0.03 0.41 -0.75 4.34 4.02 1x1oB1 ALA 233 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 1x1oB1 VAL 234 H 0.01 0.56 -0.14 -0.55 8.24 8.12 1x1oB1 VAL 234 HA -0.01 -0.03 0.35 -0.75 4.13 3.68 1x1oB1 VAL 234 HB 0.00 0.15 0.17 -0.04 2.12 2.40 1x1oB1 VAL 234 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.90 1x1oB1 VAL 234 HG23 -0.02 0.03 -0.21 -0.04 0.95 0.72 1x1oB1 ARG 235 H 0.01 0.45 -0.21 -0.55 8.46 8.16 1x1oB1 ARG 235 HA 0.00 0.04 0.40 -0.75 4.34 4.03 1x1oB1 ARG 235 HB2 0.01 0.06 0.14 -0.04 1.90 2.07 1x1oB1 ARG 235 HB3 0.02 0.05 0.17 -0.04 1.80 1.99 1x1oB1 ARG 235 HG2 0.01 0.01 -0.13 -0.04 1.67 1.52 1x1oB1 ARG 235 HG3 0.01 -0.01 0.04 -0.04 1.67 1.67 1x1oB1 ARG 235 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1x1oB1 ARG 235 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 1x1oB1 ARG 236 H 0.02 0.55 -0.06 -0.55 8.46 8.41 1x1oB1 ARG 236 HA 0.01 0.02 0.40 -0.75 4.34 4.02 1x1oB1 ARG 236 HB2 0.03 0.03 0.15 -0.04 1.90 2.06 1x1oB1 ARG 236 HB3 0.02 -0.06 -0.00 -0.04 1.80 1.72 1x1oB1 ARG 236 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 1x1oB1 ARG 236 HG3 0.03 0.29 0.12 -0.04 1.67 2.07 1x1oB1 ARG 236 HD2 0.05 -0.06 -0.04 -0.04 3.22 3.12 1x1oB1 ARG 236 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 1x1oB1 VAL 237 H 0.01 0.56 -0.12 -0.55 8.24 8.14 1x1oB1 VAL 237 HA 0.00 0.03 0.43 -0.75 4.13 3.84 1x1oB1 VAL 237 HB -0.01 0.10 0.11 -0.04 2.12 2.27 1x1oB1 VAL 237 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 1x1oB1 VAL 237 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.91 1x1oB1 GLY 238 H 0.00 0.42 -0.33 -0.55 8.43 7.98 1x1oB1 GLY 238 HA2 -0.00 0.05 0.33 -0.51 4.01 3.88 1x1oB1 GLY 238 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 1x1oB1 GLY 239 H -0.01 0.09 -0.26 -0.55 8.43 7.71 1x1oB1 GLY 239 HA2 -0.01 -0.01 0.23 -0.51 4.01 3.70 1x1oB1 GLY 239 HA3 -0.01 0.06 0.37 -0.51 4.01 3.92 1x1oB1 ARG 240 H -0.00 0.56 -0.33 -0.55 8.46 8.13 1x1oB1 ARG 240 HA 0.00 0.04 0.46 -0.75 4.34 4.09 1x1oB1 ARG 240 HB2 0.00 0.05 0.16 -0.04 1.90 2.07 1x1oB1 ARG 240 HB3 0.00 -0.05 -0.01 -0.04 1.80 1.70 1x1oB1 ARG 240 HG2 0.00 -0.07 0.05 -0.04 1.67 1.60 1x1oB1 ARG 240 HG3 0.00 0.14 0.03 -0.04 1.67 1.80 1x1oB1 ARG 240 HD2 0.00 -0.05 0.01 -0.04 3.22 3.15 1x1oB1 ARG 240 HD3 0.00 -0.08 0.01 -0.04 3.22 3.12 1x1oB1 VAL 241 H 0.00 0.10 -0.10 -0.55 8.24 7.69 1x1oB1 VAL 241 HA 0.01 0.26 0.76 -0.75 4.13 4.40 1x1oB1 VAL 241 HB 0.01 0.16 -0.08 -0.04 2.12 2.17 1x1oB1 VAL 241 HG13 0.00 0.02 -0.23 -0.04 0.97 0.72 1x1oB1 VAL 241 HG23 -0.00 -0.04 -0.23 -0.04 0.95 0.64 1x1oB1 PRO 242 HA 0.03 0.04 0.50 -0.51 4.44 4.51 1x1oB1 PRO 242 HB2 0.11 -0.07 0.05 -0.04 2.28 2.32 1x1oB1 PRO 242 HB3 0.21 0.01 0.05 -0.04 2.02 2.25 1x1oB1 PRO 242 HG2 0.07 0.02 0.07 -0.04 2.03 2.15 1x1oB1 PRO 242 HG3 0.05 0.07 0.03 -0.04 2.03 2.15 1x1oB1 PRO 242 HD2 0.02 0.34 0.32 -0.04 3.68 4.32 1x1oB1 PRO 242 HD3 0.02 0.21 0.20 -0.04 3.65 4.04 1x1oB1 LEU 243 H 0.02 0.13 0.28 -0.55 8.37 8.25 1x1oB1 LEU 243 HA 0.01 0.32 1.12 -0.75 4.35 5.04 1x1oB1 LEU 243 HB2 -0.03 -0.08 0.20 -0.04 1.64 1.70 1x1oB1 LEU 243 HB3 -0.05 -0.03 0.01 -0.04 1.64 1.53 1x1oB1 LEU 243 HG -0.02 0.17 -0.12 -0.04 1.64 1.64 1x1oB1 LEU 243 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.72 1x1oB1 LEU 243 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.73 1x1oB1 GLU 244 H 0.01 0.72 0.42 -0.55 8.60 9.21 1x1oB1 GLU 244 HA 0.13 0.26 1.00 -0.75 4.29 4.92 1x1oB1 GLU 244 HB2 0.07 0.04 -0.13 -0.04 2.09 2.03 1x1oB1 GLU 244 HB3 0.04 -0.08 0.00 -0.04 1.99 1.91 1x1oB1 GLU 244 HG2 0.06 -0.03 -0.34 -0.04 2.34 1.99 1x1oB1 GLU 244 HG3 0.11 0.00 -0.22 -0.04 2.34 2.19 1x1oB1 ALA 245 H 0.05 0.79 0.44 -0.55 8.40 9.12 1x1oB1 ALA 245 HA -0.04 0.19 1.11 -0.75 4.34 4.85 1x1oB1 ALA 245 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1x1oB1 SER 246 H 0.01 0.63 0.37 -0.55 8.46 8.93 1x1oB1 SER 246 HA 0.02 0.21 0.64 -0.75 4.49 4.61 1x1oB1 SER 246 HB2 0.02 0.03 -0.29 -0.04 3.95 3.67 1x1oB1 SER 246 HB3 0.01 -0.04 -0.14 -0.04 3.93 3.72 1x1oB1 GLY 247 H 0.01 0.08 0.12 -0.55 8.43 8.09 1x1oB1 GLY 247 HA2 0.01 -0.04 0.43 -0.51 4.01 3.90 1x1oB1 GLY 247 HA3 0.03 0.16 0.88 -0.51 4.01 4.58 1x1oB1 ASN 248 H 0.01 0.09 0.16 -0.55 8.53 8.24 1x1oB1 ASN 248 HA 0.03 0.03 0.33 -0.75 4.76 4.40 1x1oB1 ASN 248 HB2 0.03 0.16 -0.10 -0.04 2.88 2.93 1x1oB1 ASN 248 HB3 0.03 0.03 0.17 -0.04 2.79 2.98 1x1oB1 ASN 248 HD21 0.01 0.04 -0.04 -0.04 7.03 7.00 1x1oB1 ASN 248 HD22 0.02 0.02 -0.22 -0.04 7.74 7.53 1x1oB1 MET 249 H 0.04 -0.13 -0.19 -0.55 8.47 7.65 1x1oB1 MET 249 HA 0.08 0.14 0.45 -0.75 4.52 4.44 1x1oB1 MET 249 HB2 0.05 -0.20 0.08 -0.04 2.15 2.04 1x1oB1 MET 249 HB3 0.16 0.10 -0.12 -0.04 2.03 2.13 1x1oB1 MET 249 HG2 0.05 -0.14 -0.23 -0.04 2.63 2.26 1x1oB1 MET 249 HG3 0.05 0.19 -0.10 -0.04 2.56 2.65 1x1oB1 MET 249 HE3 0.05 0.03 -0.29 -0.04 2.10 1.84 1x1oB1 THR 250 H 0.10 0.12 0.23 -0.55 8.28 8.19 1x1oB1 THR 250 HA 0.15 0.24 0.76 -0.75 4.39 4.79 1x1oB1 THR 250 HB 0.01 -0.00 0.16 -0.04 4.32 4.45 1x1oB1 THR 250 HG23 0.05 0.08 -0.12 -0.04 1.22 1.19 1x1oB1 LEU 251 H -0.15 0.23 0.13 -0.55 8.37 8.03 1x1oB1 LEU 251 HA -0.67 0.14 0.40 -0.75 4.35 3.46 1x1oB1 LEU 251 HB2 -0.19 -0.07 0.16 -0.04 1.64 1.50 1x1oB1 LEU 251 HB3 -0.24 0.13 -0.02 -0.04 1.64 1.47 1x1oB1 LEU 251 HG -0.51 -0.06 0.04 -0.04 1.64 1.07 1x1oB1 LEU 251 HD13 -0.14 0.02 0.00 -0.04 0.93 0.78 1x1oB1 LEU 251 HD23 -0.77 0.04 -0.16 -0.04 0.89 -0.05 1x1oB1 GLU 252 H -0.07 0.08 -0.08 -0.55 8.60 8.00 1x1oB1 GLU 252 HA -0.04 0.18 0.41 -0.75 4.29 4.08 1x1oB1 GLU 252 HB2 -0.03 0.04 0.10 -0.04 2.09 2.17 1x1oB1 GLU 252 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.93 1x1oB1 GLU 252 HG2 -0.00 -0.02 -0.14 -0.04 2.34 2.13 1x1oB1 GLU 252 HG3 -0.01 0.06 0.05 -0.04 2.34 2.40 1x1oB1 ARG 253 H 0.01 0.00 -0.29 -0.55 8.46 7.63 1x1oB1 ARG 253 HA 0.03 0.09 0.47 -0.75 4.34 4.17 1x1oB1 ARG 253 HB2 0.06 -0.29 0.18 -0.04 1.90 1.81 1x1oB1 ARG 253 HB3 0.05 0.08 -0.00 -0.04 1.80 1.89 1x1oB1 ARG 253 HG2 0.03 0.02 0.02 -0.04 1.67 1.70 1x1oB1 ARG 253 HG3 0.03 -0.09 0.02 -0.04 1.67 1.59 1x1oB1 ARG 253 HD2 0.04 0.03 0.09 -0.04 3.22 3.34 1x1oB1 ARG 253 HD3 0.05 0.09 0.02 -0.04 3.22 3.34 1x1oB1 ALA 254 H 0.06 0.53 -0.12 -0.55 8.40 8.33 1x1oB1 ALA 254 HA 0.08 0.01 0.38 -0.75 4.34 4.06 1x1oB1 ALA 254 HB3 0.20 0.03 0.01 -0.04 1.41 1.60 1x1oB1 LYS 255 H -0.00 0.45 -0.19 -0.55 8.42 8.13 1x1oB1 LYS 255 HA 0.01 0.13 0.29 -0.75 4.32 4.00 1x1oB1 LYS 255 HB2 -0.03 0.04 0.09 -0.04 1.87 1.92 1x1oB1 LYS 255 HB3 -0.02 -0.02 0.15 -0.04 1.79 1.86 1x1oB1 LYS 255 HG2 -0.01 -0.09 -0.14 -0.04 1.46 1.18 1x1oB1 LYS 255 HG3 -0.01 0.31 0.09 -0.04 1.46 1.81 1x1oB1 LYS 255 HD2 -0.03 -0.02 0.06 -0.04 1.69 1.66 1x1oB1 LYS 255 HD3 -0.02 -0.13 0.01 -0.04 1.68 1.50 1x1oB1 LYS 255 HE2 -0.01 -0.07 0.00 -0.04 2.99 2.87 1x1oB1 LYS 255 HE3 -0.01 0.22 0.07 -0.04 2.99 3.22 1x1oB1 ALA 256 H 0.01 0.48 -0.13 -0.55 8.40 8.22 1x1oB1 ALA 256 HA 0.01 0.06 0.39 -0.75 4.34 4.03 1x1oB1 ALA 256 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 1x1oB1 ALA 257 H 0.03 0.60 -0.17 -0.55 8.40 8.31 1x1oB1 ALA 257 HA 0.02 -0.04 0.35 -0.75 4.34 3.91 1x1oB1 ALA 257 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1x1oB1 ALA 258 H 0.01 0.54 -0.31 -0.55 8.40 8.10 1x1oB1 ALA 258 HA -0.01 0.03 0.41 -0.75 4.34 4.01 1x1oB1 ALA 258 HB3 0.00 0.03 0.05 -0.04 1.41 1.46 1x1oB1 GLU 259 H 0.00 0.59 -0.03 -0.55 8.60 8.62 1x1oB1 GLU 259 HA -0.01 0.06 0.44 -0.75 4.29 4.03 1x1oB1 GLU 259 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 1x1oB1 GLU 259 HB3 -0.00 -0.06 0.06 -0.04 1.99 1.95 1x1oB1 GLU 259 HG2 -0.00 0.01 0.00 -0.04 2.34 2.31 1x1oB1 GLU 259 HG3 -0.00 0.34 0.11 -0.04 2.34 2.75 1x1oB1 ALA 260 H 0.00 0.43 -0.35 -0.55 8.40 7.94 1x1oB1 ALA 260 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 1x1oB1 ALA 260 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 1x1oB1 GLY 261 H -0.01 0.30 -0.49 -0.55 8.43 7.69 1x1oB1 GLY 261 HA2 -0.02 0.06 0.26 -0.51 4.01 3.79 1x1oB1 GLY 261 HA3 -0.02 0.13 0.91 -0.51 4.01 4.53 1x1oB1 VAL 262 H -0.02 0.33 0.10 -0.55 8.24 8.10 1x1oB1 VAL 262 HA -0.04 0.04 0.50 -0.75 4.13 3.87 1x1oB1 VAL 262 HB -0.02 0.00 0.01 -0.04 2.12 2.07 1x1oB1 VAL 262 HG13 -0.03 -0.00 -0.06 -0.04 0.97 0.83 1x1oB1 VAL 262 HG23 -0.01 0.03 -0.35 -0.04 0.95 0.58 1x1oB1 ASP 263 H -0.06 0.28 0.37 -0.55 8.40 8.45 1x1oB1 ASP 263 HA -0.24 0.19 0.69 -0.75 4.63 4.51 1x1oB1 ASP 263 HB2 -0.15 -0.02 0.17 -0.04 2.71 2.66 1x1oB1 ASP 263 HB3 -0.59 0.02 0.07 -0.04 2.70 2.16 1x1oB1 TYR 264 H 0.01 0.39 0.32 -0.55 8.29 8.46 1x1oB1 TYR 264 HA -0.01 0.29 0.97 -0.75 4.56 5.05 1x1oB1 TYR 264 HB2 -0.02 -0.12 -0.00 -0.04 3.06 2.88 1x1oB1 TYR 264 HB3 -0.02 -0.04 -0.09 -0.04 2.98 2.80 1x1oB1 TYR 264 HD2 -0.03 -0.02 -0.18 -0.04 7.15 6.88 1x1oB1 TYR 264 HE2 -0.04 0.01 -0.08 -0.04 6.85 6.70 1x1oB1 VAL 265 H 0.13 0.65 0.24 -0.55 8.24 8.71 1x1oB1 VAL 265 HA 0.06 0.23 1.04 -0.75 4.13 4.70 1x1oB1 VAL 265 HB 0.07 0.04 0.08 -0.04 2.12 2.27 1x1oB1 VAL 265 HG13 0.07 -0.04 -0.17 -0.04 0.97 0.80 1x1oB1 VAL 265 HG23 0.04 0.02 -0.23 -0.04 0.95 0.74 1x1oB1 SER 266 H 0.05 0.42 0.19 -0.55 8.46 8.58 1x1oB1 SER 266 HA 0.02 0.22 0.85 -0.75 4.49 4.83 1x1oB1 SER 266 HB2 0.01 0.04 -0.18 -0.04 3.95 3.77 1x1oB1 SER 266 HB3 0.11 0.04 -0.07 -0.04 3.93 3.96 1x1oB1 VAL 267 H -0.07 0.81 0.23 -0.55 8.24 8.67 1x1oB1 VAL 267 HA -0.07 0.03 0.97 -0.75 4.13 4.31 1x1oB1 VAL 267 HB -0.34 0.07 0.12 -0.04 2.12 1.94 1x1oB1 VAL 267 HG13 -0.53 -0.06 -0.16 -0.04 0.97 0.17 1x1oB1 VAL 267 HG23 -0.22 0.07 -0.24 -0.04 0.95 0.51 1x1oB1 GLY 268 H -0.05 0.14 0.13 -0.55 8.43 8.10 1x1oB1 GLY 268 HA2 -0.05 0.06 0.40 -0.51 4.01 3.91 1x1oB1 GLY 268 HA3 -0.05 0.06 0.33 -0.51 4.01 3.84 1x1oB1 ALA 269 H -0.03 0.10 -0.16 -0.55 8.40 7.75 1x1oB1 ALA 269 HA 0.06 0.01 0.29 -0.75 4.34 3.95 1x1oB1 ALA 269 HB3 0.04 0.06 -0.02 -0.04 1.41 1.44 1x1oB1 LEU 270 H -0.13 0.21 -0.50 -0.55 8.37 7.40 1x1oB1 LEU 270 HA -0.06 0.07 0.26 -0.75 4.35 3.87 1x1oB1 LEU 270 HB2 -0.08 0.01 0.01 -0.04 1.64 1.54 1x1oB1 LEU 270 HB3 -0.07 0.05 -0.01 -0.04 1.64 1.57 1x1oB1 LEU 270 HG -0.30 -0.07 0.00 -0.04 1.64 1.23 1x1oB1 LEU 270 HD13 -0.12 0.01 -0.08 -0.04 0.93 0.70 1x1oB1 LEU 270 HD23 -0.31 -0.00 -0.15 -0.04 0.89 0.38 1x1oB1 THR 271 H -0.01 0.24 -0.25 -0.55 8.28 7.71 1x1oB1 THR 271 HA -0.01 0.23 0.98 -0.75 4.39 4.84 1x1oB1 THR 271 HB -0.00 -0.08 0.08 -0.04 4.32 4.28 1x1oB1 THR 271 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.92 1x1oB1 HIS 272 H 0.08 0.21 0.11 -0.55 8.41 8.26 1x1oB1 HIS 272 HA -0.03 0.22 0.80 -0.75 4.63 4.87 1x1oB1 HIS 272 HB2 -0.03 -0.00 0.06 -0.04 3.26 3.26 1x1oB1 HIS 272 HB3 -0.02 -0.12 -0.13 -0.04 3.20 2.89 1x1oB1 HIS 272 HD2 -0.01 -0.05 -0.15 -0.04 6.97 6.72 1x1oB1 HIS 272 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.69 1x1oB1 SER 273 H 0.02 0.33 -0.06 -0.55 8.46 8.20 1x1oB1 SER 273 HA -0.11 0.20 0.62 -0.75 4.49 4.44 1x1oB1 SER 273 HB2 -0.02 0.01 0.14 -0.04 3.95 4.03 1x1oB1 SER 273 HB3 -0.04 0.02 -0.17 -0.04 3.93 3.70 1x1oB1 ALA 274 H -0.03 0.16 -0.22 -0.55 8.40 7.77 1x1oB1 ALA 274 HA 0.01 0.07 0.76 -0.75 4.34 4.43 1x1oB1 ALA 274 HB3 -0.00 0.05 -0.08 -0.04 1.41 1.33 1x1oB1 LYS 275 H 0.00 0.12 0.10 -0.55 8.42 8.09 1x1oB1 LYS 275 HA -0.02 0.02 0.44 -0.75 4.32 4.01 1x1oB1 LYS 275 HB2 -0.01 0.02 0.05 -0.04 1.87 1.89 1x1oB1 LYS 275 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.80 1x1oB1 LYS 275 HG2 0.01 -0.06 0.09 -0.04 1.46 1.46 1x1oB1 LYS 275 HG3 0.00 0.14 -0.22 -0.04 1.46 1.34 1x1oB1 LYS 275 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 1x1oB1 LYS 275 HD3 0.00 -0.04 0.02 -0.04 1.68 1.63 1x1oB1 LYS 275 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 1x1oB1 LYS 275 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1x1oB1 ALA 276 H -0.02 0.05 0.12 -0.55 8.40 8.00 1x1oB1 ALA 276 HA -0.02 0.11 0.42 -0.75 4.34 4.10 1x1oB1 ALA 276 HB3 -0.03 -0.02 -0.06 -0.04 1.41 1.27 1x1oB1 LEU 277 H -0.00 0.49 0.29 -0.55 8.37 8.60 1x1oB1 LEU 277 HA 0.00 0.10 0.57 -0.75 4.35 4.27 1x1oB1 LEU 277 HB2 0.01 0.02 -0.09 -0.04 1.64 1.54 1x1oB1 LEU 277 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 1x1oB1 LEU 277 HG 0.01 0.03 -0.30 -0.04 1.64 1.34 1x1oB1 LEU 277 HD13 0.01 0.01 -0.19 -0.04 0.93 0.72 1x1oB1 LEU 277 HD23 0.02 0.00 -0.24 -0.04 0.89 0.63 1x1oB1 ASP 278 H 0.00 0.15 0.06 -0.55 8.40 8.06 1x1oB1 ASP 278 HA 0.00 0.08 0.48 -0.75 4.63 4.45 1x1oB1 ASP 278 HB2 0.00 0.05 0.04 -0.04 2.71 2.77 1x1oB1 ASP 278 HB3 0.00 -0.08 0.02 -0.04 2.70 2.60 1x1oB1 LEU 279 H 0.01 0.29 0.27 -0.55 8.37 8.40 1x1oB1 LEU 279 HA 0.02 0.20 0.95 -0.75 4.35 4.77 1x1oB1 LEU 279 HB2 0.03 -0.03 -0.03 -0.04 1.64 1.57 1x1oB1 LEU 279 HB3 0.04 0.02 -0.01 -0.04 1.64 1.65 1x1oB1 LEU 279 HG 0.02 0.08 -0.53 -0.04 1.64 1.17 1x1oB1 LEU 279 HD13 0.04 -0.02 -0.23 -0.04 0.93 0.68 1x1oB1 LEU 279 HD23 0.03 0.00 -0.15 -0.04 0.89 0.73 1x1oB1 SER 280 H 0.03 0.53 0.33 -0.55 8.46 8.80 1x1oB1 SER 280 HA 0.03 0.17 0.81 -0.75 4.49 4.75 1x1oB1 SER 280 HB2 0.02 0.02 0.05 -0.04 3.95 3.99 1x1oB1 SER 280 HB3 0.02 0.03 -0.20 -0.04 3.93 3.73 1x1oB1 LEU 281 H 0.04 0.25 0.14 -0.55 8.37 8.25 1x1oB1 LEU 281 HA 0.04 0.32 0.96 -0.75 4.35 4.92 1x1oB1 LEU 281 HB2 0.12 -0.01 -0.14 -0.04 1.64 1.57 1x1oB1 LEU 281 HB3 0.09 -0.02 0.05 -0.04 1.64 1.72 1x1oB1 LEU 281 HG 0.04 0.01 -0.28 -0.04 1.64 1.38 1x1oB1 LEU 281 HD13 0.22 -0.01 -0.18 -0.04 0.93 0.93 1x1oB1 LEU 281 HD23 0.06 -0.01 -0.42 -0.04 0.89 0.48 1x1oB1 LEU 282 H 0.01 0.71 0.28 -0.55 8.37 8.82 1x1oB1 LEU 282 HA 0.01 0.15 1.00 -0.75 4.35 4.75 1x1oB1 LEU 282 HB2 0.01 -0.03 -0.09 -0.04 1.64 1.49 1x1oB1 LEU 282 HB3 0.00 -0.01 0.11 -0.04 1.64 1.70 1x1oB1 LEU 282 HG 0.00 0.19 -0.18 -0.04 1.64 1.60 1x1oB1 LEU 282 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1x1oB1 LEU 282 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1x1oB1 VAL 283 H 0.01 0.14 0.13 -0.55 8.24 7.97 1x1oB1 VAL 283 HA -0.01 0.05 0.58 -0.75 4.13 4.01 1x1oB1 VAL 283 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 1x1oB1 VAL 283 HG13 -0.00 0.01 -0.23 -0.04 0.97 0.70 1x1oB1 VAL 283 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.86 1x1oB1 VAL 284 H -0.02 1.00 0.53 -0.55 8.24 9.20 1x1oB1 VAL 284 HA -0.01 0.02 0.61 -0.75 4.13 4.00 1x1oB1 VAL 284 HB -0.02 -0.04 0.21 -0.04 2.12 2.23 1x1oB1 VAL 284 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.80 1x1oB1 VAL 284 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.78 1x1oB1 ARG 285 H -0.01 0.09 0.16 -0.55 8.46 8.15 1x1oB1 ARG 285 HA -0.00 0.04 0.33 -0.75 4.34 3.95 1x1oB1 ARG 285 HB2 -0.00 -0.06 0.15 -0.04 1.90 1.95 1x1oB1 ARG 285 HB3 -0.00 0.10 -0.00 -0.04 1.80 1.86 1x1oB1 ARG 285 HG2 -0.00 0.01 0.05 -0.04 1.67 1.69 1x1oB1 ARG 285 HG3 -0.00 -0.00 0.12 -0.04 1.67 1.75 1x1oB1 ARG 285 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.20 1x1oB1 ARG 285 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 1x1oB1 PRO 286 HA -0.00 0.12 0.26 -0.51 4.44 4.30 1x1oB1 PRO 286 HB2 -0.00 -0.00 0.10 -0.04 2.28 2.34 1x1oB1 PRO 286 HB3 -0.00 0.04 0.12 -0.04 2.02 2.13 1x1oB1 PRO 286 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1x1oB1 PRO 286 HG3 -0.00 0.07 0.10 -0.04 2.03 2.16 1x1oB1 PRO 286 HD2 0.00 0.06 0.15 -0.04 3.68 3.84 1x1oB1 PRO 286 HD3 -0.00 0.14 0.14 -0.04 3.65 3.89