============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 7 1.000 12.312 -0.505 -7.557 -99.200 -91.000 TYR 21 0.840 15.951 1.614 6.926 -99.200 -91.000 PHE 26 1.000 12.889 0.539 17.222 -99.200 -91.000 PHE 32 1.000 13.454 -7.398 11.668 -99.200 -91.000 TYR 42 0.840 -0.408 -2.107 3.553 -99.200 -91.000 TYR 52 0.840 28.937 1.689 12.603 -99.200 -91.000 PHE 91 1.000 18.012 -4.538 -2.793 -99.200 -91.000 TYR 95 0.840 25.566 3.921 8.586 -99.200 -91.000 TRP 102 1.040 31.439 -9.599 10.968 -99.200 -91.000 TRP6 102 1.020 31.022 -11.882 11.412 -99.200 -91.000 PHE 107 1.000 28.440 -7.267 6.186 -99.200 -91.000 PHE 108 1.000 29.916 -6.610 0.525 -99.200 -91.000 PHE 111 1.000 24.340 -9.733 6.531 -99.200 -91.000 PHE 145 1.000 27.251 1.490 -4.518 -99.200 -91.000 HIS 162 0.900 31.162 2.633 -9.935 -99.200 -91.000 PHE 166 1.000 16.718 0.083 -4.283 -99.200 -91.000 TYR 168 0.840 17.234 5.421 -0.156 -99.200 -91.000 PHE 193 1.000 13.166 13.595 -1.049 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujpA1 MET 1 HA 0.01 -0.17 0.21 -0.75 4.52 3.82 1ujpA1 MET 1 HB2 -0.00 -0.05 0.02 -0.04 2.15 2.07 1ujpA1 MET 1 HB3 -0.00 0.13 0.06 -0.04 2.03 2.17 1ujpA1 MET 1 HG2 -0.02 0.05 0.00 -0.04 2.63 2.62 1ujpA1 MET 1 HG3 -0.00 0.06 -0.14 -0.04 2.56 2.44 1ujpA1 MET 1 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.03 1ujpA1 THR 2 H 0.03 0.01 0.12 -0.55 8.28 7.88 1ujpA1 THR 2 HA 0.04 0.22 0.50 -0.75 4.39 4.39 1ujpA1 THR 2 HB 0.06 -0.07 0.21 -0.04 4.32 4.48 1ujpA1 THR 2 HG23 0.03 0.05 0.10 -0.04 1.22 1.35 1ujpA1 THR 3 H 0.13 0.18 0.21 -0.55 8.28 8.25 1ujpA1 THR 3 HA 0.16 0.17 0.43 -0.75 4.39 4.40 1ujpA1 THR 3 HB 0.27 -0.07 0.18 -0.04 4.32 4.67 1ujpA1 THR 3 HG23 0.49 -0.00 -0.15 -0.04 1.22 1.52 1ujpA1 LEU 4 H 0.14 0.08 -0.03 -0.55 8.37 8.01 1ujpA1 LEU 4 HA 0.20 0.14 0.42 -0.75 4.35 4.36 1ujpA1 LEU 4 HB2 0.09 0.02 0.14 -0.04 1.64 1.85 1ujpA1 LEU 4 HB3 0.08 -0.05 0.07 -0.04 1.64 1.70 1ujpA1 LEU 4 HG 0.06 -0.00 -0.15 -0.04 1.64 1.51 1ujpA1 LEU 4 HD13 0.05 0.01 0.06 -0.04 0.93 1.01 1ujpA1 LEU 4 HD23 0.04 0.01 -0.00 -0.04 0.89 0.89 1ujpA1 GLU 5 H 0.07 0.03 -0.32 -0.55 8.60 7.84 1ujpA1 GLU 5 HA 0.05 0.03 0.41 -0.75 4.29 4.03 1ujpA1 GLU 5 HB2 0.03 0.10 0.07 -0.04 2.09 2.25 1ujpA1 GLU 5 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 1ujpA1 GLU 5 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 1ujpA1 GLU 5 HG3 0.04 -0.10 0.04 -0.04 2.34 2.28 1ujpA1 ALA 6 H 0.04 0.49 -0.27 -0.55 8.40 8.11 1ujpA1 ALA 6 HA -0.05 0.04 0.45 -0.75 4.34 4.03 1ujpA1 ALA 6 HB3 -0.14 0.06 0.09 -0.04 1.41 1.38 1ujpA1 PHE 7 H 0.13 0.46 -0.09 -0.55 8.34 8.28 1ujpA1 PHE 7 HA -0.05 0.06 0.48 -0.75 4.62 4.35 1ujpA1 PHE 7 HB2 -0.02 0.08 0.18 -0.04 3.15 3.35 1ujpA1 PHE 7 HB3 -0.03 -0.02 0.02 -0.04 3.06 2.98 1ujpA1 PHE 7 HD2 -0.06 0.17 -0.08 -0.04 7.28 7.27 1ujpA1 PHE 7 HE2 -0.25 -0.06 -0.32 -0.04 7.38 6.70 1ujpA1 PHE 7 HZ -1.12 -0.08 -0.28 -0.04 7.32 5.80 1ujpA1 ALA 8 H 0.12 0.53 -0.11 -0.55 8.40 8.39 1ujpA1 ALA 8 HA 0.06 0.02 0.45 -0.75 4.34 4.12 1ujpA1 ALA 8 HB3 0.05 0.00 0.11 -0.04 1.41 1.52 1ujpA1 LYS 9 H 0.02 0.58 -0.17 -0.55 8.42 8.30 1ujpA1 LYS 9 HA 0.00 -0.03 0.41 -0.75 4.32 3.95 1ujpA1 LYS 9 HB2 -0.01 0.05 0.15 -0.04 1.87 2.02 1ujpA1 LYS 9 HB3 -0.02 0.14 0.14 -0.04 1.79 2.01 1ujpA1 LYS 9 HG2 -0.02 0.01 -0.13 -0.04 1.46 1.28 1ujpA1 LYS 9 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.38 1ujpA1 LYS 9 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.61 1ujpA1 LYS 9 HD3 -0.03 0.06 0.00 -0.04 1.68 1.67 1ujpA1 LYS 9 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1ujpA1 LYS 9 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1ujpA1 ALA 10 H -0.01 0.39 -0.19 -0.55 8.40 8.04 1ujpA1 ALA 10 HA -0.01 0.01 0.39 -0.75 4.34 3.97 1ujpA1 ALA 10 HB3 -0.01 0.05 0.03 -0.04 1.41 1.44 1ujpA1 ARG 11 H 0.04 0.47 -0.06 -0.55 8.46 8.36 1ujpA1 ARG 11 HA 0.02 0.10 0.45 -0.75 4.34 4.15 1ujpA1 ARG 11 HB2 0.05 0.03 0.16 -0.04 1.90 2.10 1ujpA1 ARG 11 HB3 0.04 0.05 0.22 -0.04 1.80 2.06 1ujpA1 ARG 11 HG2 0.02 -0.03 -0.15 -0.04 1.67 1.46 1ujpA1 ARG 11 HG3 0.02 -0.01 0.05 -0.04 1.67 1.68 1ujpA1 ARG 11 HD2 0.02 -0.03 0.01 -0.04 3.22 3.17 1ujpA1 ARG 11 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 1ujpA1 SER 12 H 0.02 0.64 -0.09 -0.55 8.46 8.48 1ujpA1 SER 12 HA 0.01 -0.03 0.42 -0.75 4.49 4.13 1ujpA1 SER 12 HB2 0.00 -0.11 0.11 -0.04 3.95 3.92 1ujpA1 SER 12 HB3 0.01 0.00 0.13 -0.04 3.93 4.04 1ujpA1 GLU 13 H 0.00 0.37 -0.56 -0.55 8.60 7.87 1ujpA1 GLU 13 HA -0.00 0.03 0.70 -0.75 4.29 4.27 1ujpA1 GLU 13 HB2 -0.01 0.14 0.14 -0.04 2.09 2.32 1ujpA1 GLU 13 HB3 -0.01 -0.10 0.14 -0.04 1.99 1.98 1ujpA1 GLU 13 HG2 -0.01 -0.09 0.00 -0.04 2.34 2.20 1ujpA1 GLU 13 HG3 -0.01 0.10 -0.02 -0.04 2.34 2.37 1ujpA1 GLY 14 H 0.01 0.52 -0.33 -0.55 8.43 8.07 1ujpA1 GLY 14 HA2 0.00 0.01 0.34 -0.51 4.01 3.86 1ujpA1 GLY 14 HA3 0.00 -0.02 0.48 -0.51 4.01 3.96 1ujpA1 ARG 15 H 0.01 0.52 0.04 -0.55 8.46 8.47 1ujpA1 ARG 15 HA 0.01 0.14 0.98 -0.75 4.34 4.71 1ujpA1 ARG 15 HB2 0.01 0.04 -0.14 -0.04 1.90 1.77 1ujpA1 ARG 15 HB3 0.00 -0.02 -0.26 -0.04 1.80 1.48 1ujpA1 ARG 15 HG2 -0.00 0.13 -0.07 -0.04 1.67 1.68 1ujpA1 ARG 15 HG3 -0.00 0.01 -0.38 -0.04 1.67 1.25 1ujpA1 ARG 15 HD2 0.00 -0.02 -0.10 -0.04 3.22 3.06 1ujpA1 ARG 15 HD3 -0.00 0.02 -0.11 -0.04 3.22 3.08 1ujpA1 ALA 16 H 0.01 0.46 0.23 -0.55 8.40 8.56 1ujpA1 ALA 16 HA 0.03 0.15 0.57 -0.75 4.34 4.34 1ujpA1 ALA 16 HB3 0.02 -0.00 -0.04 -0.04 1.41 1.34 1ujpA1 ALA 17 H 0.05 0.68 0.30 -0.55 8.40 8.87 1ujpA1 ALA 17 HA -0.06 0.08 0.48 -0.75 4.34 4.09 1ujpA1 ALA 17 HB3 -0.21 -0.03 0.10 -0.04 1.41 1.23 1ujpA1 LEU 18 H -0.06 0.21 0.22 -0.55 8.37 8.19 1ujpA1 LEU 18 HA -0.01 0.14 0.87 -0.75 4.35 4.59 1ujpA1 LEU 18 HB2 0.02 0.05 0.06 -0.04 1.64 1.73 1ujpA1 LEU 18 HB3 0.03 0.31 0.28 -0.04 1.64 2.22 1ujpA1 LEU 18 HG 0.02 -0.06 -0.04 -0.04 1.64 1.51 1ujpA1 LEU 18 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.93 1ujpA1 LEU 18 HD23 0.03 0.00 -0.25 -0.04 0.89 0.63 1ujpA1 ILE 19 H -0.03 0.64 0.18 -0.55 8.25 8.50 1ujpA1 ILE 19 HA -0.07 0.43 1.06 -0.75 4.18 4.85 1ujpA1 ILE 19 HB -0.10 -0.14 -0.10 -0.04 1.89 1.51 1ujpA1 ILE 19 HG12 -0.32 0.07 -0.32 -0.04 1.49 0.88 1ujpA1 ILE 19 HG13 -0.19 -0.04 -0.58 -0.04 1.21 0.35 1ujpA1 ILE 19 HG23 -0.13 0.00 -0.37 -0.04 0.93 0.39 1ujpA1 ILE 19 HD13 -0.41 -0.02 -0.33 -0.04 0.88 0.08 1ujpA1 PRO 20 HA 0.07 0.05 0.60 -0.51 4.44 4.65 1ujpA1 PRO 20 HB2 0.05 0.00 -0.01 -0.04 2.28 2.28 1ujpA1 PRO 20 HB3 0.04 -0.02 0.04 -0.04 2.02 2.04 1ujpA1 PRO 20 HG2 0.05 0.13 -0.09 -0.04 2.03 2.08 1ujpA1 PRO 20 HG3 0.04 -0.00 -0.08 -0.04 2.03 1.94 1ujpA1 PRO 20 HD2 0.01 0.29 0.31 -0.04 3.68 4.25 1ujpA1 PRO 20 HD3 0.01 0.28 -0.13 -0.04 3.65 3.77 1ujpA1 TYR 21 H 0.16 0.58 0.32 -0.55 8.29 8.80 1ujpA1 TYR 21 HA 0.05 0.30 0.88 -0.75 4.56 5.04 1ujpA1 TYR 21 HB2 0.02 0.04 -0.17 -0.04 3.06 2.91 1ujpA1 TYR 21 HB3 0.04 -0.10 -0.09 -0.04 2.98 2.79 1ujpA1 TYR 21 HD2 0.07 0.05 -0.22 -0.04 7.15 7.01 1ujpA1 TYR 21 HE2 0.06 -0.04 -0.22 -0.04 6.85 6.61 1ujpA1 LEU 22 H 0.31 0.76 0.26 -0.55 8.37 9.15 1ujpA1 LEU 22 HA -0.00 0.10 0.91 -0.75 4.35 4.60 1ujpA1 LEU 22 HB2 0.27 0.04 0.03 -0.04 1.64 1.94 1ujpA1 LEU 22 HB3 0.31 0.06 -0.06 -0.04 1.64 1.91 1ujpA1 LEU 22 HG 0.06 -0.05 -0.37 -0.04 1.64 1.24 1ujpA1 LEU 22 HD13 -0.12 0.03 -0.20 -0.04 0.93 0.60 1ujpA1 LEU 22 HD23 0.06 0.02 -0.04 -0.04 0.89 0.89 1ujpA1 THR 23 H -0.00 0.15 0.07 -0.55 8.28 7.96 1ujpA1 THR 23 HA 0.06 -0.01 0.61 -0.75 4.39 4.30 1ujpA1 THR 23 HB -0.03 -0.02 0.01 -0.04 4.32 4.24 1ujpA1 THR 23 HG23 0.02 0.04 -0.36 -0.04 1.22 0.88 1ujpA1 ALA 24 H -0.03 0.66 0.30 -0.55 8.40 8.78 1ujpA1 ALA 24 HA -1.21 -0.00 0.38 -0.75 4.34 2.75 1ujpA1 ALA 24 HB3 -0.24 0.01 0.08 -0.04 1.41 1.21 1ujpA1 GLY 25 H -0.67 0.13 0.15 -0.55 8.43 7.50 1ujpA1 GLY 25 HA2 -0.03 -0.07 0.05 -0.51 4.01 3.45 1ujpA1 GLY 25 HA3 -0.04 0.12 0.41 -0.51 4.01 3.99 1ujpA1 PHE 26 H 0.22 0.42 -0.16 -0.55 8.34 8.27 1ujpA1 PHE 26 HA 0.04 0.18 0.72 -0.75 4.62 4.81 1ujpA1 PHE 26 HB2 0.02 0.11 -0.15 -0.04 3.15 3.08 1ujpA1 PHE 26 HB3 0.05 0.04 0.02 -0.04 3.06 3.12 1ujpA1 PHE 26 HD2 0.02 0.03 -0.07 -0.04 7.28 7.22 1ujpA1 PHE 26 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 1ujpA1 PHE 26 HZ 0.00 0.02 -0.03 -0.04 7.32 7.28 1ujpA1 PRO 27 HA -1.16 0.06 0.32 -0.51 4.44 3.16 1ujpA1 PRO 27 HB2 -0.28 0.01 -0.08 -0.04 2.28 1.89 1ujpA1 PRO 27 HB3 -0.64 0.05 0.06 -0.04 2.02 1.45 1ujpA1 PRO 27 HG2 -0.22 0.02 0.03 -0.04 2.03 1.82 1ujpA1 PRO 27 HG3 -0.43 0.10 -0.05 -0.04 2.03 1.61 1ujpA1 PRO 27 HD2 -0.14 -0.03 0.22 -0.04 3.68 3.69 1ujpA1 PRO 27 HD3 -0.29 0.15 0.00 -0.04 3.65 3.48 1ujpA1 SER 28 H -0.06 0.22 -0.31 -0.55 8.46 7.76 1ujpA1 SER 28 HA -0.01 0.33 0.52 -0.75 4.49 4.58 1ujpA1 SER 28 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 1ujpA1 SER 28 HB3 -0.04 0.22 -0.12 -0.04 3.93 3.94 1ujpA1 ARG 29 H 0.03 0.27 0.14 -0.55 8.46 8.35 1ujpA1 ARG 29 HA 0.08 0.05 0.45 -0.75 4.34 4.16 1ujpA1 ARG 29 HB2 0.03 0.11 0.14 -0.04 1.90 2.13 1ujpA1 ARG 29 HB3 0.04 -0.03 0.14 -0.04 1.80 1.90 1ujpA1 ARG 29 HG2 0.07 0.00 -0.15 -0.04 1.67 1.56 1ujpA1 ARG 29 HG3 0.05 -0.00 0.04 -0.04 1.67 1.71 1ujpA1 ARG 29 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 1ujpA1 ARG 29 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 1ujpA1 GLU 30 H 0.04 0.13 -0.05 -0.55 8.60 8.16 1ujpA1 GLU 30 HA 0.05 0.14 0.42 -0.75 4.29 4.14 1ujpA1 GLU 30 HB2 0.01 0.07 0.00 -0.04 2.09 2.14 1ujpA1 GLU 30 HB3 0.02 0.04 0.07 -0.04 1.99 2.09 1ujpA1 GLU 30 HG2 0.01 -0.11 0.03 -0.04 2.34 2.24 1ujpA1 GLU 30 HG3 0.00 0.05 -0.15 -0.04 2.34 2.19 1ujpA1 GLY 31 H 0.02 0.00 -0.41 -0.55 8.43 7.50 1ujpA1 GLY 31 HA2 -0.01 0.09 0.36 -0.51 4.01 3.94 1ujpA1 GLY 31 HA3 -0.02 0.04 0.19 -0.51 4.01 3.71 1ujpA1 PHE 32 H 0.19 0.47 -0.38 -0.55 8.34 8.07 1ujpA1 PHE 32 HA 0.03 0.15 0.46 -0.75 4.62 4.50 1ujpA1 PHE 32 HB2 0.05 -0.01 0.11 -0.04 3.15 3.26 1ujpA1 PHE 32 HB3 0.03 0.14 0.20 -0.04 3.06 3.39 1ujpA1 PHE 32 HD2 0.06 0.12 -0.07 -0.04 7.28 7.34 1ujpA1 PHE 32 HE2 0.06 0.07 -0.20 -0.04 7.38 7.27 1ujpA1 PHE 32 HZ 0.06 0.06 -0.13 -0.04 7.32 7.28 1ujpA1 LEU 33 H 0.15 0.42 -0.13 -0.55 8.37 8.27 1ujpA1 LEU 33 HA -0.21 0.06 0.39 -0.75 4.35 3.83 1ujpA1 LEU 33 HB2 0.05 0.04 0.14 -0.04 1.64 1.82 1ujpA1 LEU 33 HB3 0.01 0.01 0.00 -0.04 1.64 1.63 1ujpA1 LEU 33 HG 0.27 0.05 0.08 -0.04 1.64 2.00 1ujpA1 LEU 33 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 1ujpA1 LEU 33 HD23 0.11 0.01 -0.02 -0.04 0.89 0.94 1ujpA1 GLN 34 H -0.03 0.43 -0.29 -0.55 8.47 8.04 1ujpA1 GLN 34 HA -0.04 0.06 0.52 -0.75 4.36 4.15 1ujpA1 GLN 34 HB2 -0.02 0.05 0.10 -0.04 2.15 2.24 1ujpA1 GLN 34 HB3 -0.03 0.09 0.12 -0.04 2.02 2.16 1ujpA1 GLN 34 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.31 1ujpA1 GLN 34 HG3 -0.02 -0.03 -0.07 -0.04 2.39 2.22 1ujpA1 GLN 34 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 1ujpA1 GLN 34 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 1ujpA1 ALA 35 H -0.09 0.52 -0.16 -0.55 8.40 8.13 1ujpA1 ALA 35 HA -0.05 -0.04 0.43 -0.75 4.34 3.93 1ujpA1 ALA 35 HB3 -0.07 0.04 0.13 -0.04 1.41 1.47 1ujpA1 VAL 36 H -0.31 0.54 -0.18 -0.55 8.24 7.75 1ujpA1 VAL 36 HA -0.16 -0.01 0.34 -0.75 4.13 3.55 1ujpA1 VAL 36 HB -0.25 0.14 0.13 -0.04 2.12 2.10 1ujpA1 VAL 36 HG13 -0.09 0.00 -0.15 -0.04 0.97 0.70 1ujpA1 VAL 36 HG23 -0.71 0.04 -0.04 -0.04 0.95 0.20 1ujpA1 GLU 37 H -0.09 0.40 -0.24 -0.55 8.60 8.13 1ujpA1 GLU 37 HA -0.03 0.06 0.38 -0.75 4.29 3.94 1ujpA1 GLU 37 HB2 -0.03 0.02 0.14 -0.04 2.09 2.18 1ujpA1 GLU 37 HB3 -0.03 0.11 0.18 -0.04 1.99 2.21 1ujpA1 GLU 37 HG2 -0.01 -0.01 -0.22 -0.04 2.34 2.05 1ujpA1 GLU 37 HG3 -0.01 0.01 0.05 -0.04 2.34 2.34 1ujpA1 GLU 38 H -0.03 0.42 -0.22 -0.55 8.60 8.23 1ujpA1 GLU 38 HA 0.02 0.04 0.47 -0.75 4.29 4.07 1ujpA1 GLU 38 HB2 -0.01 0.12 0.17 -0.04 2.09 2.33 1ujpA1 GLU 38 HB3 0.01 -0.20 0.03 -0.04 1.99 1.79 1ujpA1 GLU 38 HG2 0.01 -0.04 0.05 -0.04 2.34 2.31 1ujpA1 GLU 38 HG3 -0.01 0.22 0.07 -0.04 2.34 2.57 1ujpA1 VAL 39 H -0.01 0.56 -0.11 -0.55 8.24 8.13 1ujpA1 VAL 39 HA 0.11 0.05 0.64 -0.75 4.13 4.18 1ujpA1 VAL 39 HB 0.04 -0.07 0.02 -0.04 2.12 2.06 1ujpA1 VAL 39 HG13 -0.01 0.04 -0.04 -0.04 0.97 0.92 1ujpA1 VAL 39 HG23 -0.01 0.04 -0.10 -0.04 0.95 0.83 1ujpA1 LEU 40 H 0.01 0.49 -0.14 -0.55 8.37 8.18 1ujpA1 LEU 40 HA 0.01 -0.01 0.33 -0.75 4.35 3.92 1ujpA1 LEU 40 HB2 -0.01 0.12 0.13 -0.04 1.64 1.85 1ujpA1 LEU 40 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 1ujpA1 LEU 40 HG -0.02 0.12 0.02 -0.04 1.64 1.71 1ujpA1 LEU 40 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1ujpA1 LEU 40 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.76 1ujpA1 PRO 41 HA -0.10 0.08 0.40 -0.51 4.44 4.31 1ujpA1 PRO 41 HB2 -0.19 -0.00 -0.04 -0.04 2.28 2.00 1ujpA1 PRO 41 HB3 -0.16 -0.03 0.08 -0.04 2.02 1.87 1ujpA1 PRO 41 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.02 1ujpA1 PRO 41 HG3 -0.04 0.01 0.04 -0.04 2.03 1.99 1ujpA1 PRO 41 HD2 0.07 0.23 -0.37 -0.04 3.68 3.57 1ujpA1 PRO 41 HD3 0.01 0.21 0.03 -0.04 3.65 3.86 1ujpA1 TYR 42 H 0.13 0.47 -0.51 -0.55 8.29 7.82 1ujpA1 TYR 42 HA -0.02 0.15 0.81 -0.75 4.56 4.75 1ujpA1 TYR 42 HB2 -0.01 0.09 0.05 -0.04 3.06 3.15 1ujpA1 TYR 42 HB3 -0.02 -0.09 0.07 -0.04 2.98 2.91 1ujpA1 TYR 42 HD2 -0.01 0.10 -0.05 -0.04 7.15 7.14 1ujpA1 TYR 42 HE2 -0.01 -0.04 -0.07 -0.04 6.85 6.69 1ujpA1 ALA 43 H 0.03 0.44 -0.10 -0.55 8.40 8.22 1ujpA1 ALA 43 HA 0.01 0.17 0.92 -0.75 4.34 4.69 1ujpA1 ALA 43 HB3 0.01 0.01 -0.04 -0.04 1.41 1.34 1ujpA1 ASP 44 H -0.08 0.58 0.43 -0.55 8.40 8.78 1ujpA1 ASP 44 HA -0.09 0.13 0.73 -0.75 4.63 4.65 1ujpA1 ASP 44 HB2 -0.21 -0.05 0.11 -0.04 2.71 2.52 1ujpA1 ASP 44 HB3 -0.22 -0.00 0.02 -0.04 2.70 2.46 1ujpA1 LEU 45 H -0.12 0.32 0.24 -0.55 8.37 8.26 1ujpA1 LEU 45 HA -0.03 0.25 0.57 -0.75 4.35 4.39 1ujpA1 LEU 45 HB2 -0.26 -0.11 -0.17 -0.04 1.64 1.06 1ujpA1 LEU 45 HB3 -0.01 -0.01 -0.08 -0.04 1.64 1.49 1ujpA1 LEU 45 HG -0.19 0.20 -0.09 -0.04 1.64 1.52 1ujpA1 LEU 45 HD13 -0.83 -0.06 -0.36 -0.04 0.93 -0.37 1ujpA1 LEU 45 HD23 -0.21 -0.03 -0.14 -0.04 0.89 0.47 1ujpA1 LEU 46 H 0.09 0.66 0.19 -0.55 8.37 8.77 1ujpA1 LEU 46 HA 0.05 0.24 0.96 -0.75 4.35 4.85 1ujpA1 LEU 46 HB2 0.04 0.04 -0.19 -0.04 1.64 1.48 1ujpA1 LEU 46 HB3 0.07 0.04 0.01 -0.04 1.64 1.72 1ujpA1 LEU 46 HG 0.12 -0.05 -0.38 -0.04 1.64 1.29 1ujpA1 LEU 46 HD13 0.06 0.04 -0.07 -0.04 0.93 0.92 1ujpA1 LEU 46 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.74 1ujpA1 GLU 47 H 0.11 0.73 0.26 -0.55 8.60 9.16 1ujpA1 GLU 47 HA 0.14 0.24 0.95 -0.75 4.29 4.87 1ujpA1 GLU 47 HB2 -0.05 -0.01 -0.13 -0.04 2.09 1.86 1ujpA1 GLU 47 HB3 0.06 -0.03 0.08 -0.04 1.99 2.05 1ujpA1 GLU 47 HG2 -0.14 -0.06 -0.39 -0.04 2.34 1.70 1ujpA1 GLU 47 HG3 -0.11 0.06 -0.17 -0.04 2.34 2.08 1ujpA1 ILE 48 H 0.14 0.81 0.34 -0.55 8.25 8.99 1ujpA1 ILE 48 HA 0.30 0.31 1.00 -0.75 4.18 5.04 1ujpA1 ILE 48 HB 0.13 -0.01 0.05 -0.04 1.89 2.02 1ujpA1 ILE 48 HG12 0.34 0.02 -0.16 -0.04 1.49 1.65 1ujpA1 ILE 48 HG13 0.19 -0.02 -0.40 -0.04 1.21 0.94 1ujpA1 ILE 48 HG23 0.14 -0.01 -0.16 -0.04 0.93 0.86 1ujpA1 ILE 48 HD13 0.22 0.01 -0.15 -0.04 0.88 0.92 1ujpA1 GLY 49 H 0.27 0.57 0.27 -0.55 8.43 8.99 1ujpA1 GLY 49 HA2 0.17 0.14 0.83 -0.51 4.01 4.65 1ujpA1 GLY 49 HA3 0.33 -0.04 0.23 -0.51 4.01 4.02 1ujpA1 LEU 50 H 0.07 0.71 0.31 -0.55 8.37 8.92 1ujpA1 LEU 50 HA 0.06 0.12 0.72 -0.75 4.35 4.49 1ujpA1 LEU 50 HB2 -0.02 0.01 0.04 -0.04 1.64 1.63 1ujpA1 LEU 50 HB3 0.06 -0.02 0.25 -0.04 1.64 1.89 1ujpA1 LEU 50 HG 0.15 0.12 -0.25 -0.04 1.64 1.62 1ujpA1 LEU 50 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.91 1ujpA1 LEU 50 HD23 0.19 -0.03 -0.05 -0.04 0.89 0.95 1ujpA1 PRO 51 HA 0.13 -0.02 0.33 -0.51 4.44 4.37 1ujpA1 PRO 51 HB2 0.08 0.00 -0.12 -0.04 2.28 2.21 1ujpA1 PRO 51 HB3 0.07 0.11 0.04 -0.04 2.02 2.20 1ujpA1 PRO 51 HG2 0.04 0.03 -0.07 -0.04 2.03 1.98 1ujpA1 PRO 51 HG3 0.04 0.08 -0.03 -0.04 2.03 2.09 1ujpA1 PRO 51 HD2 0.06 0.01 0.12 -0.04 3.68 3.83 1ujpA1 PRO 51 HD3 0.03 0.34 0.31 -0.04 3.65 4.30 1ujpA1 TYR 52 H 0.16 0.26 0.12 -0.55 8.29 8.27 1ujpA1 TYR 52 HA 0.05 0.11 0.70 -0.75 4.56 4.67 1ujpA1 TYR 52 HB2 0.13 0.12 -0.14 -0.04 3.06 3.14 1ujpA1 TYR 52 HB3 0.07 0.02 0.02 -0.04 2.98 3.05 1ujpA1 TYR 52 HD2 -0.27 0.11 -0.00 -0.04 7.15 6.95 1ujpA1 TYR 52 HE2 -0.10 0.06 -0.01 -0.04 6.85 6.75 1ujpA1 SER 53 H -0.39 0.13 0.08 -0.55 8.46 7.73 1ujpA1 SER 53 HA -0.20 0.10 0.23 -0.75 4.49 3.87 1ujpA1 SER 53 HB2 -0.21 0.06 -0.04 -0.04 3.95 3.71 1ujpA1 SER 53 HB3 -0.18 0.04 0.08 -0.04 3.93 3.84 1ujpA1 ASP 54 H -1.50 -0.04 -0.19 -0.55 8.40 6.13 1ujpA1 ASP 54 HA -0.26 0.23 0.60 -0.75 4.63 4.45 1ujpA1 ASP 54 HB2 -0.35 -0.06 0.03 -0.04 2.71 2.29 1ujpA1 ASP 54 HB3 -0.11 0.04 0.04 -0.04 2.70 2.62 1ujpA1 GLY 59 HA2 0.01 0.08 0.20 -0.51 4.01 3.80 1ujpA1 GLY 59 HA3 0.02 -0.08 0.21 -0.51 4.01 3.65 1ujpA1 PRO 60 HA -0.01 0.13 0.32 -0.51 4.44 4.37 1ujpA1 PRO 60 HB2 -0.01 0.05 -0.03 -0.04 2.28 2.26 1ujpA1 PRO 60 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 1ujpA1 PRO 60 HG2 -0.00 0.00 0.06 -0.04 2.03 2.05 1ujpA1 PRO 60 HG3 -0.00 0.09 0.07 -0.04 2.03 2.15 1ujpA1 PRO 60 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 1ujpA1 PRO 60 HD3 0.00 0.19 0.17 -0.04 3.65 3.98 1ujpA1 VAL 61 H -0.01 0.13 -0.15 -0.55 8.24 7.66 1ujpA1 VAL 61 HA -0.04 0.14 0.42 -0.75 4.13 3.90 1ujpA1 VAL 61 HB -0.02 -0.08 0.09 -0.04 2.12 2.06 1ujpA1 VAL 61 HG13 -0.05 0.03 -0.04 -0.04 0.97 0.87 1ujpA1 VAL 61 HG23 -0.00 0.02 0.04 -0.04 0.95 0.96 1ujpA1 ILE 62 H -0.02 0.16 -0.15 -0.55 8.25 7.69 1ujpA1 ILE 62 HA -0.16 0.03 0.36 -0.75 4.18 3.67 1ujpA1 ILE 62 HB 0.05 0.21 -0.00 -0.04 1.89 2.11 1ujpA1 ILE 62 HG12 0.02 -0.09 0.00 -0.04 1.49 1.37 1ujpA1 ILE 62 HG13 0.14 0.06 -0.06 -0.04 1.21 1.31 1ujpA1 ILE 62 HG23 0.05 0.00 -0.18 -0.04 0.93 0.76 1ujpA1 ILE 62 HD13 -0.17 -0.03 -0.18 -0.04 0.88 0.46 1ujpA1 GLN 63 H -0.01 0.41 -0.19 -0.55 8.47 8.13 1ujpA1 GLN 63 HA -0.01 0.05 0.38 -0.75 4.36 4.02 1ujpA1 GLN 63 HB2 -0.02 0.02 0.13 -0.04 2.15 2.24 1ujpA1 GLN 63 HB3 -0.03 0.01 0.02 -0.04 2.02 1.98 1ujpA1 GLN 63 HG2 -0.01 0.04 0.27 -0.04 2.40 2.66 1ujpA1 GLN 63 HG3 0.01 0.29 0.41 -0.04 2.39 3.06 1ujpA1 GLN 63 HE21 -0.03 -0.05 -0.11 -0.04 6.97 6.74 1ujpA1 GLN 63 HE22 -0.05 0.13 -0.01 -0.04 7.69 7.72 1ujpA1 ARG 64 H -0.06 0.43 -0.35 -0.55 8.46 7.93 1ujpA1 ARG 64 HA -0.03 0.01 0.44 -0.75 4.34 4.02 1ujpA1 ARG 64 HB2 -0.04 0.17 0.22 -0.04 1.90 2.21 1ujpA1 ARG 64 HB3 -0.10 0.10 0.14 -0.04 1.80 1.90 1ujpA1 ARG 64 HG2 0.03 -0.01 -0.06 -0.04 1.67 1.59 1ujpA1 ARG 64 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 1ujpA1 ARG 64 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.20 1ujpA1 ARG 64 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 1ujpA1 ALA 65 H -0.27 0.36 -0.14 -0.55 8.40 7.81 1ujpA1 ALA 65 HA -0.91 0.04 0.41 -0.75 4.34 3.12 1ujpA1 ALA 65 HB3 -0.80 0.02 0.08 -0.04 1.41 0.66 1ujpA1 SER 66 H -0.11 0.58 -0.15 -0.55 8.46 8.24 1ujpA1 SER 66 HA 0.01 0.02 0.34 -0.75 4.49 4.11 1ujpA1 SER 66 HB2 0.04 0.00 0.02 -0.04 3.95 3.96 1ujpA1 SER 66 HB3 -0.00 0.17 0.10 -0.04 3.93 4.16 1ujpA1 GLU 67 H -0.02 0.56 -0.23 -0.55 8.60 8.37 1ujpA1 GLU 67 HA -0.00 -0.00 0.37 -0.75 4.29 3.90 1ujpA1 GLU 67 HB2 -0.02 0.11 0.15 -0.04 2.09 2.29 1ujpA1 GLU 67 HB3 0.01 0.13 0.21 -0.04 1.99 2.30 1ujpA1 GLU 67 HG2 0.00 -0.02 -0.00 -0.04 2.34 2.27 1ujpA1 GLU 67 HG3 0.02 -0.03 -0.19 -0.04 2.34 2.10 1ujpA1 LEU 68 H 0.08 0.53 -0.08 -0.55 8.37 8.36 1ujpA1 LEU 68 HA 0.08 0.00 0.42 -0.75 4.35 4.10 1ujpA1 LEU 68 HB2 0.19 -0.00 0.13 -0.04 1.64 1.92 1ujpA1 LEU 68 HB3 0.41 0.06 0.13 -0.04 1.64 2.20 1ujpA1 LEU 68 HG 0.09 0.11 -0.12 -0.04 1.64 1.68 1ujpA1 LEU 68 HD13 0.05 -0.03 0.07 -0.04 0.93 0.98 1ujpA1 LEU 68 HD23 0.03 -0.02 0.05 -0.04 0.89 0.91 1ujpA1 ALA 69 H 0.16 0.52 -0.23 -0.55 8.40 8.30 1ujpA1 ALA 69 HA 0.10 0.16 0.27 -0.75 4.34 4.12 1ujpA1 ALA 69 HB3 0.10 0.01 -0.10 -0.04 1.41 1.38 1ujpA1 LEU 70 H 0.05 0.53 -0.32 -0.55 8.37 8.09 1ujpA1 LEU 70 HA 0.05 0.05 0.47 -0.75 4.35 4.16 1ujpA1 LEU 70 HB2 0.02 0.19 0.15 -0.04 1.64 1.97 1ujpA1 LEU 70 HB3 0.02 -0.08 -0.04 -0.04 1.64 1.51 1ujpA1 LEU 70 HG 0.05 0.11 -0.07 -0.04 1.64 1.69 1ujpA1 LEU 70 HD13 -0.01 -0.06 -0.31 -0.04 0.93 0.51 1ujpA1 LEU 70 HD23 0.07 0.01 -0.15 -0.04 0.89 0.78 1ujpA1 ARG 71 H 0.04 0.56 -0.01 -0.55 8.46 8.49 1ujpA1 ARG 71 HA 0.02 -0.01 0.43 -0.75 4.34 4.02 1ujpA1 ARG 71 HB2 0.04 0.11 0.17 -0.04 1.90 2.18 1ujpA1 ARG 71 HB3 0.02 -0.06 0.07 -0.04 1.80 1.79 1ujpA1 ARG 71 HG2 0.01 -0.07 0.05 -0.04 1.67 1.63 1ujpA1 ARG 71 HG3 0.02 0.25 0.06 -0.04 1.67 1.96 1ujpA1 ARG 71 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 1ujpA1 ARG 71 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1ujpA1 LYS 72 H 0.04 0.42 -0.46 -0.55 8.42 7.86 1ujpA1 LYS 72 HA 0.02 0.10 0.72 -0.75 4.32 4.40 1ujpA1 LYS 72 HB2 0.03 0.14 0.14 -0.04 1.87 2.14 1ujpA1 LYS 72 HB3 0.02 -0.16 0.24 -0.04 1.79 1.85 1ujpA1 LYS 72 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 1ujpA1 LYS 72 HG3 0.03 0.10 0.03 -0.04 1.46 1.58 1ujpA1 LYS 72 HD2 -0.00 0.27 0.17 -0.04 1.69 2.09 1ujpA1 LYS 72 HD3 -0.00 -0.20 0.16 -0.04 1.68 1.59 1ujpA1 LYS 72 HE2 -0.01 -0.08 0.05 -0.04 2.99 2.91 1ujpA1 LYS 72 HE3 -0.00 -0.03 0.05 -0.04 2.99 2.98 1ujpA1 GLY 73 H 0.03 0.53 -0.48 -0.55 8.43 7.96 1ujpA1 GLY 73 HA2 0.03 0.01 0.28 -0.51 4.01 3.82 1ujpA1 GLY 73 HA3 0.03 0.05 0.63 -0.51 4.01 4.21 1ujpA1 MET 74 H 0.04 0.55 0.07 -0.55 8.47 8.57 1ujpA1 MET 74 HA 0.02 -0.06 0.40 -0.75 4.52 4.12 1ujpA1 MET 74 HB2 0.02 0.07 -0.00 -0.04 2.15 2.20 1ujpA1 MET 74 HB3 0.04 -0.04 -0.21 -0.04 2.03 1.78 1ujpA1 MET 74 HG2 -0.01 0.24 -0.14 -0.04 2.63 2.68 1ujpA1 MET 74 HG3 0.03 -0.05 -0.20 -0.04 2.56 2.31 1ujpA1 MET 74 HE3 -0.06 -0.00 -0.19 -0.04 2.10 1.80 1ujpA1 SER 75 H 0.04 0.10 0.24 -0.55 8.46 8.30 1ujpA1 SER 75 HA 0.12 0.23 0.64 -0.75 4.49 4.72 1ujpA1 SER 75 HB2 0.16 -0.09 0.18 -0.04 3.95 4.16 1ujpA1 SER 75 HB3 0.09 0.27 -0.14 -0.04 3.93 4.11 1ujpA1 VAL 76 H 0.21 0.23 0.16 -0.55 8.24 8.29 1ujpA1 VAL 76 HA 0.07 0.13 0.43 -0.75 4.13 4.01 1ujpA1 VAL 76 HB 0.12 -0.02 0.14 -0.04 2.12 2.32 1ujpA1 VAL 76 HG13 -0.93 0.03 -0.11 -0.04 0.97 -0.08 1ujpA1 VAL 76 HG23 0.22 0.03 0.04 -0.04 0.95 1.20 1ujpA1 GLN 77 H 0.11 0.11 -0.07 -0.55 8.47 8.08 1ujpA1 GLN 77 HA -0.16 0.14 0.42 -0.75 4.36 4.00 1ujpA1 GLN 77 HB2 0.10 -0.04 0.08 -0.04 2.15 2.25 1ujpA1 GLN 77 HB3 0.03 0.07 -0.03 -0.04 2.02 2.05 1ujpA1 GLN 77 HG2 0.35 -0.05 0.04 -0.04 2.40 2.69 1ujpA1 GLN 77 HG3 0.20 0.05 0.02 -0.04 2.39 2.62 1ujpA1 GLN 77 HE21 0.08 0.05 -0.01 -0.04 6.97 7.05 1ujpA1 GLN 77 HE22 0.45 0.00 -0.01 -0.04 7.69 8.09 1ujpA1 GLY 78 H 0.03 0.01 -0.31 -0.55 8.43 7.62 1ujpA1 GLY 78 HA2 -0.01 0.09 0.42 -0.51 4.01 4.00 1ujpA1 GLY 78 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 1ujpA1 ALA 79 H 0.00 0.50 -0.19 -0.55 8.40 8.16 1ujpA1 ALA 79 HA -0.03 0.01 0.46 -0.75 4.34 4.03 1ujpA1 ALA 79 HB3 0.12 0.03 0.06 -0.04 1.41 1.58 1ujpA1 LEU 80 H -0.16 0.47 -0.14 -0.55 8.37 7.98 1ujpA1 LEU 80 HA -0.39 0.06 0.41 -0.75 4.35 3.68 1ujpA1 LEU 80 HB2 -0.30 0.07 0.19 -0.04 1.64 1.56 1ujpA1 LEU 80 HB3 -0.37 0.03 -0.02 -0.04 1.64 1.23 1ujpA1 LEU 80 HG -1.02 0.06 0.01 -0.04 1.64 0.65 1ujpA1 LEU 80 HD13 -0.63 -0.03 -0.08 -0.04 0.93 0.14 1ujpA1 LEU 80 HD23 -1.47 0.02 -0.16 -0.04 0.89 -0.77 1ujpA1 GLU 81 H -0.09 0.40 -0.16 -0.55 8.60 8.20 1ujpA1 GLU 81 HA -0.05 0.09 0.46 -0.75 4.29 4.04 1ujpA1 GLU 81 HB2 -0.04 0.00 0.10 -0.04 2.09 2.12 1ujpA1 GLU 81 HB3 -0.02 0.07 0.12 -0.04 1.99 2.12 1ujpA1 GLU 81 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.26 1ujpA1 GLU 81 HG3 0.01 -0.01 -0.19 -0.04 2.34 2.11 1ujpA1 LEU 82 H -0.01 0.35 -0.27 -0.55 8.37 7.89 1ujpA1 LEU 82 HA 0.09 0.01 0.45 -0.75 4.35 4.15 1ujpA1 LEU 82 HB2 -0.04 0.09 0.17 -0.04 1.64 1.82 1ujpA1 LEU 82 HB3 0.10 -0.04 -0.01 -0.04 1.64 1.64 1ujpA1 LEU 82 HG -0.02 0.17 0.07 -0.04 1.64 1.82 1ujpA1 LEU 82 HD13 -0.36 -0.04 -0.04 -0.04 0.93 0.45 1ujpA1 LEU 82 HD23 0.18 -0.02 0.01 -0.04 0.89 1.03 1ujpA1 VAL 83 H 0.04 0.54 -0.19 -0.55 8.24 8.08 1ujpA1 VAL 83 HA 0.11 -0.02 0.39 -0.75 4.13 3.86 1ujpA1 VAL 83 HB 0.03 0.13 0.13 -0.04 2.12 2.37 1ujpA1 VAL 83 HG13 0.07 0.05 -0.29 -0.04 0.97 0.75 1ujpA1 VAL 83 HG23 0.22 0.01 -0.04 -0.04 0.95 1.10 1ujpA1 ARG 84 H -0.01 0.36 -0.20 -0.55 8.46 8.05 1ujpA1 ARG 84 HA -0.01 0.30 0.52 -0.75 4.34 4.40 1ujpA1 ARG 84 HB2 -0.02 0.06 0.21 -0.04 1.90 2.11 1ujpA1 ARG 84 HB3 -0.02 -0.06 0.09 -0.04 1.80 1.77 1ujpA1 ARG 84 HG2 -0.06 0.00 0.17 -0.04 1.67 1.74 1ujpA1 ARG 84 HG3 -0.08 0.29 0.16 -0.04 1.67 2.00 1ujpA1 ARG 84 HD2 -0.05 0.00 0.01 -0.04 3.22 3.14 1ujpA1 ARG 84 HD3 -0.05 0.00 0.03 -0.04 3.22 3.16 1ujpA1 GLU 85 H 0.04 0.45 -0.14 -0.55 8.60 8.40 1ujpA1 GLU 85 HA 0.02 0.04 0.43 -0.75 4.29 4.03 1ujpA1 GLU 85 HB2 0.08 0.04 0.16 -0.04 2.09 2.32 1ujpA1 GLU 85 HB3 0.05 -0.06 0.04 -0.04 1.99 1.98 1ujpA1 GLU 85 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 1ujpA1 GLU 85 HG3 0.03 0.24 0.06 -0.04 2.34 2.63 1ujpA1 VAL 86 H 0.08 0.55 -0.18 -0.55 8.24 8.14 1ujpA1 VAL 86 HA 0.03 -0.00 0.49 -0.75 4.13 3.90 1ujpA1 VAL 86 HB 0.10 0.11 0.11 -0.04 2.12 2.39 1ujpA1 VAL 86 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 1ujpA1 VAL 86 HG23 0.16 0.01 -0.02 -0.04 0.95 1.07 1ujpA1 ARG 87 H 0.03 0.63 -0.09 -0.55 8.46 8.47 1ujpA1 ARG 87 HA 0.01 0.12 0.45 -0.75 4.34 4.17 1ujpA1 ARG 87 HB2 0.01 0.00 0.15 -0.04 1.90 2.02 1ujpA1 ARG 87 HB3 0.00 0.08 0.22 -0.04 1.80 2.07 1ujpA1 ARG 87 HG2 -0.01 -0.02 0.09 -0.04 1.67 1.69 1ujpA1 ARG 87 HG3 -0.00 -0.08 -0.11 -0.04 1.67 1.43 1ujpA1 ARG 87 HD2 -0.01 -0.11 0.10 -0.04 3.22 3.16 1ujpA1 ARG 87 HD3 0.00 0.19 0.29 -0.04 3.22 3.67 1ujpA1 ALA 88 H 0.01 0.32 -0.41 -0.55 8.40 7.78 1ujpA1 ALA 88 HA 0.00 0.03 0.45 -0.75 4.34 4.06 1ujpA1 ALA 88 HB3 0.00 -0.00 0.10 -0.04 1.41 1.48 1ujpA1 LEU 89 H 0.01 0.40 -0.51 -0.55 8.37 7.72 1ujpA1 LEU 89 HA -0.00 0.06 0.75 -0.75 4.35 4.40 1ujpA1 LEU 89 HB2 -0.00 0.17 0.12 -0.04 1.64 1.88 1ujpA1 LEU 89 HB3 -0.01 -0.11 0.07 -0.04 1.64 1.55 1ujpA1 LEU 89 HG 0.01 0.26 0.04 -0.04 1.64 1.91 1ujpA1 LEU 89 HD13 -0.02 -0.05 -0.03 -0.04 0.93 0.79 1ujpA1 LEU 89 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.79 1ujpA1 THR 90 H 0.00 0.45 -0.05 -0.55 8.28 8.13 1ujpA1 THR 90 HA -0.01 0.07 0.72 -0.75 4.39 4.43 1ujpA1 THR 90 HB -0.01 0.05 -0.25 -0.04 4.32 4.07 1ujpA1 THR 90 HG23 0.01 0.08 -0.16 -0.04 1.22 1.11 1ujpA1 GLU 91 H -0.01 0.10 0.15 -0.55 8.60 8.29 1ujpA1 GLU 91 HA -0.00 0.23 0.78 -0.75 4.29 4.54 1ujpA1 GLU 91 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.06 1ujpA1 GLU 91 HB3 -0.00 0.05 0.14 -0.04 1.99 2.13 1ujpA1 GLU 91 HG2 -0.00 0.06 -0.03 -0.04 2.34 2.32 1ujpA1 GLU 91 HG3 -0.01 -0.04 -0.09 -0.04 2.34 2.16 1ujpA1 LYS 92 H -0.00 -0.09 -0.12 -0.55 8.42 7.65 1ujpA1 LYS 92 HA -0.00 0.16 0.47 -0.75 4.32 4.20 1ujpA1 LYS 92 HB2 0.00 -0.09 -0.08 -0.04 1.87 1.66 1ujpA1 LYS 92 HB3 -0.01 0.11 -0.09 -0.04 1.79 1.76 1ujpA1 LYS 92 HG2 -0.02 0.06 0.03 -0.04 1.46 1.48 1ujpA1 LYS 92 HG3 -0.01 -0.20 0.04 -0.04 1.46 1.25 1ujpA1 LYS 92 HD2 -0.02 -0.12 -0.04 -0.04 1.69 1.48 1ujpA1 LYS 92 HD3 -0.03 0.14 -0.18 -0.04 1.68 1.57 1ujpA1 LYS 92 HE2 -0.04 -0.04 0.06 -0.04 2.99 2.93 1ujpA1 LYS 92 HE3 -0.03 -0.16 0.02 -0.04 2.99 2.78 1ujpA1 PRO 93 HA 0.02 0.05 0.48 -0.51 4.44 4.49 1ujpA1 PRO 93 HB2 0.22 -0.11 0.06 -0.04 2.28 2.41 1ujpA1 PRO 93 HB3 0.27 -0.09 0.05 -0.04 2.02 2.21 1ujpA1 PRO 93 HG2 0.05 -0.06 -0.02 -0.04 2.03 1.96 1ujpA1 PRO 93 HG3 0.07 0.19 -0.07 -0.04 2.03 2.18 1ujpA1 PRO 93 HD2 -0.01 0.23 0.31 -0.04 3.68 4.18 1ujpA1 PRO 93 HD3 0.00 0.21 0.25 -0.04 3.65 4.07 1ujpA1 LEU 94 H -0.07 0.15 0.27 -0.55 8.37 8.17 1ujpA1 LEU 94 HA 0.11 0.28 0.97 -0.75 4.35 4.96 1ujpA1 LEU 94 HB2 -0.03 -0.03 0.20 -0.04 1.64 1.74 1ujpA1 LEU 94 HB3 0.04 -0.07 -0.04 -0.04 1.64 1.53 1ujpA1 LEU 94 HG 0.01 0.32 -0.17 -0.04 1.64 1.76 1ujpA1 LEU 94 HD13 0.03 0.02 -0.15 -0.04 0.93 0.79 1ujpA1 LEU 94 HD23 0.05 -0.00 -0.20 -0.04 0.89 0.70 1ujpA1 PHE 95 H 0.26 0.73 0.32 -0.55 8.34 9.09 1ujpA1 PHE 95 HA -0.01 0.27 1.00 -0.75 4.62 5.13 1ujpA1 PHE 95 HB2 0.04 0.02 -0.06 -0.04 3.15 3.11 1ujpA1 PHE 95 HB3 -0.05 -0.05 -0.31 -0.04 3.06 2.60 1ujpA1 PHE 95 HD2 -0.03 0.03 -0.47 -0.04 7.28 6.77 1ujpA1 PHE 95 HE2 -0.00 0.03 -0.20 -0.04 7.38 7.16 1ujpA1 PHE 95 HZ 0.13 -0.04 -0.13 -0.04 7.32 7.23 1ujpA1 LEU 96 H -0.04 0.65 0.37 -0.55 8.37 8.80 1ujpA1 LEU 96 HA -0.00 0.30 0.96 -0.75 4.35 4.86 1ujpA1 LEU 96 HB2 -0.16 0.03 0.05 -0.04 1.64 1.52 1ujpA1 LEU 96 HB3 -0.20 -0.01 0.18 -0.04 1.64 1.57 1ujpA1 LEU 96 HG -0.19 0.03 -0.35 -0.04 1.64 1.09 1ujpA1 LEU 96 HD13 -0.15 0.03 -0.10 -0.04 0.93 0.68 1ujpA1 LEU 96 HD23 -1.19 -0.02 -0.11 -0.04 0.89 -0.48 1ujpA1 MET 97 H 0.00 0.61 0.28 -0.55 8.47 8.82 1ujpA1 MET 97 HA -0.10 0.20 0.87 -0.75 4.52 4.73 1ujpA1 MET 97 HB2 -0.20 0.00 -0.07 -0.04 2.15 1.84 1ujpA1 MET 97 HB3 0.01 -0.11 0.07 -0.04 2.03 1.96 1ujpA1 MET 97 HG2 -0.18 0.04 -0.08 -0.04 2.63 2.37 1ujpA1 MET 97 HG3 -0.19 -0.06 -0.14 -0.04 2.56 2.12 1ujpA1 MET 97 HE3 0.18 -0.00 -0.18 -0.04 2.10 2.06 1ujpA1 THR 98 H -0.12 0.68 0.35 -0.55 8.28 8.64 1ujpA1 THR 98 HA -0.03 0.11 0.71 -0.75 4.39 4.43 1ujpA1 THR 98 HB -0.02 0.03 -0.19 -0.04 4.32 4.10 1ujpA1 THR 98 HG23 -0.08 0.00 -0.15 -0.04 1.22 0.95 1ujpA1 TYR 99 H 0.08 0.16 0.11 -0.55 8.29 8.09 1ujpA1 TYR 99 HA -0.08 0.05 0.62 -0.75 4.56 4.40 1ujpA1 TYR 99 HB2 -0.47 0.01 0.06 -0.04 3.06 2.63 1ujpA1 TYR 99 HB3 -0.25 -0.10 0.10 -0.04 2.98 2.69 1ujpA1 TYR 99 HD2 0.07 0.01 0.01 -0.04 7.15 7.19 1ujpA1 TYR 99 HE2 0.10 0.04 -0.09 -0.04 6.85 6.86 1ujpA1 LEU 100 H -0.00 0.14 0.10 -0.55 8.37 8.06 1ujpA1 LEU 100 HA -0.17 0.16 0.36 -0.75 4.35 3.95 1ujpA1 LEU 100 HB2 -0.02 0.04 0.03 -0.04 1.64 1.65 1ujpA1 LEU 100 HB3 -0.04 0.02 0.01 -0.04 1.64 1.59 1ujpA1 LEU 100 HG -0.06 -0.06 -0.05 -0.04 1.64 1.43 1ujpA1 LEU 100 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 1ujpA1 LEU 100 HD23 -0.00 0.03 -0.04 -0.04 0.89 0.83 1ujpA1 ASN 101 H -0.24 0.06 -0.11 -0.55 8.53 7.69 1ujpA1 ASN 101 HA -0.09 0.07 0.28 -0.75 4.76 4.26 1ujpA1 ASN 101 HB2 -0.15 -0.01 0.09 -0.04 2.88 2.78 1ujpA1 ASN 101 HB3 -0.66 0.03 0.05 -0.04 2.79 2.17 1ujpA1 ASN 101 HD21 0.08 0.05 -0.01 -0.04 7.03 7.11 1ujpA1 ASN 101 HD22 0.06 -0.00 0.02 -0.04 7.74 7.77 1ujpA1 PRO 102 HA 0.11 0.05 0.43 -0.51 4.44 4.52 1ujpA1 PRO 102 HB2 0.12 0.06 -0.09 -0.04 2.28 2.32 1ujpA1 PRO 102 HB3 0.17 0.02 0.07 -0.04 2.02 2.23 1ujpA1 PRO 102 HG2 -0.18 0.18 -0.03 -0.04 2.03 1.95 1ujpA1 PRO 102 HG3 -0.04 0.07 -0.01 -0.04 2.03 2.01 1ujpA1 PRO 102 HD2 -0.39 0.06 -0.45 -0.04 3.68 2.86 1ujpA1 PRO 102 HD3 -0.68 0.03 0.01 -0.04 3.65 2.97 1ujpA1 VAL 103 H -0.38 0.30 -0.38 -0.55 8.24 7.22 1ujpA1 VAL 103 HA -0.94 0.04 0.35 -0.75 4.13 2.83 1ujpA1 VAL 103 HB -0.38 0.13 0.10 -0.04 2.12 1.92 1ujpA1 VAL 103 HG13 -0.69 -0.02 -0.11 -0.04 0.97 0.11 1ujpA1 VAL 103 HG23 -1.13 0.03 -0.07 -0.04 0.95 -0.26 1ujpA1 LEU 104 H -0.14 0.49 -0.09 -0.55 8.37 8.08 1ujpA1 LEU 104 HA -0.05 0.01 0.42 -0.75 4.35 3.98 1ujpA1 LEU 104 HB2 -0.03 0.08 0.07 -0.04 1.64 1.72 1ujpA1 LEU 104 HB3 -0.02 -0.01 0.03 -0.04 1.64 1.60 1ujpA1 LEU 104 HG -0.08 0.18 -0.10 -0.04 1.64 1.60 1ujpA1 LEU 104 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.80 1ujpA1 LEU 104 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1ujpA1 ALA 105 H 0.02 0.39 -0.20 -0.55 8.40 8.07 1ujpA1 ALA 105 HA -0.01 0.04 0.40 -0.75 4.34 4.02 1ujpA1 ALA 105 HB3 0.07 0.00 0.08 -0.04 1.41 1.52 1ujpA1 TRP 106 H 0.36 0.41 -0.18 -0.55 7.97 8.02 1ujpA1 TRP 106 HA 0.04 0.07 0.58 -0.75 4.62 4.56 1ujpA1 TRP 106 HB2 0.22 0.09 0.09 -0.04 3.23 3.59 1ujpA1 TRP 106 HB3 0.14 -0.05 -0.01 -0.04 3.23 3.27 1ujpA1 TRP 106 HD1 0.14 0.16 0.07 -0.04 7.22 7.55 1ujpA1 TRP 106 HE1 0.11 -0.10 0.03 -0.04 10.20 10.19 1ujpA1 TRP 106 HE3 0.03 0.02 -0.02 -0.04 7.59 7.58 1ujpA1 TRP 106 HZ2 0.03 -0.13 0.02 -0.04 7.44 7.32 1ujpA1 TRP 106 HZ3 -0.02 0.03 -0.02 -0.04 7.13 7.08 1ujpA1 TRP 106 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.11 1ujpA1 GLY 107 H 0.12 0.27 -0.45 -0.55 8.43 7.83 1ujpA1 GLY 107 HA2 0.05 0.09 0.38 -0.51 4.01 4.01 1ujpA1 GLY 107 HA3 0.09 0.10 0.78 -0.51 4.01 4.47 1ujpA1 PRO 108 HA -0.34 0.04 0.40 -0.51 4.44 4.03 1ujpA1 PRO 108 HB2 0.09 -0.01 0.09 -0.04 2.28 2.40 1ujpA1 PRO 108 HB3 0.07 0.06 0.03 -0.04 2.02 2.14 1ujpA1 PRO 108 HG2 0.01 0.04 0.04 -0.04 2.03 2.09 1ujpA1 PRO 108 HG3 -0.09 0.02 -0.07 -0.04 2.03 1.85 1ujpA1 PRO 108 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 1ujpA1 PRO 108 HD3 -0.01 0.19 0.22 -0.04 3.65 4.01 1ujpA1 GLU 109 H 0.09 0.13 -0.13 -0.55 8.60 8.14 1ujpA1 GLU 109 HA 0.21 0.11 0.34 -0.75 4.29 4.19 1ujpA1 GLU 109 HB2 0.10 -0.01 0.08 -0.04 2.09 2.22 1ujpA1 GLU 109 HB3 0.09 -0.01 0.03 -0.04 1.99 2.06 1ujpA1 GLU 109 HG2 0.09 0.03 -0.13 -0.04 2.34 2.29 1ujpA1 GLU 109 HG3 0.10 0.04 0.02 -0.04 2.34 2.47 1ujpA1 ARG 110 H 0.12 0.13 -0.28 -0.55 8.46 7.88 1ujpA1 ARG 110 HA 0.10 0.06 0.45 -0.75 4.34 4.20 1ujpA1 ARG 110 HB2 0.14 -0.05 0.09 -0.04 1.90 2.04 1ujpA1 ARG 110 HB3 0.23 0.27 0.08 -0.04 1.80 2.33 1ujpA1 ARG 110 HG2 0.34 -0.03 -0.24 -0.04 1.67 1.70 1ujpA1 ARG 110 HG3 0.15 -0.05 0.02 -0.04 1.67 1.74 1ujpA1 ARG 110 HD2 0.32 -0.06 0.00 -0.04 3.22 3.44 1ujpA1 ARG 110 HD3 0.15 -0.04 0.03 -0.04 3.22 3.32 1ujpA1 PHE 111 H 0.21 0.70 -0.12 -0.55 8.34 8.59 1ujpA1 PHE 111 HA -0.10 -0.01 0.33 -0.75 4.62 4.09 1ujpA1 PHE 111 HB2 -0.03 0.04 0.00 -0.04 3.15 3.12 1ujpA1 PHE 111 HB3 -0.39 0.02 0.09 -0.04 3.06 2.74 1ujpA1 PHE 111 HD2 -0.34 0.05 -0.23 -0.04 7.28 6.72 1ujpA1 PHE 111 HE2 -0.17 -0.01 -0.15 -0.04 7.38 7.01 1ujpA1 PHE 111 HZ -0.36 -0.00 -0.12 -0.04 7.32 6.80 1ujpA1 PHE 112 H 0.07 0.68 -0.05 -0.55 8.34 8.49 1ujpA1 PHE 112 HA 0.20 -0.00 0.37 -0.75 4.62 4.43 1ujpA1 PHE 112 HB2 0.12 0.08 0.04 -0.04 3.15 3.35 1ujpA1 PHE 112 HB3 0.09 0.04 -0.02 -0.04 3.06 3.12 1ujpA1 PHE 112 HD2 0.16 -0.00 -0.13 -0.04 7.28 7.26 1ujpA1 PHE 112 HE2 0.05 -0.02 -0.07 -0.04 7.38 7.30 1ujpA1 PHE 112 HZ -0.00 -0.04 -0.08 -0.04 7.32 7.15 1ujpA1 GLY 113 H 0.18 0.45 -0.31 -0.55 8.43 8.20 1ujpA1 GLY 113 HA2 0.08 0.06 0.41 -0.51 4.01 4.05 1ujpA1 GLY 113 HA3 0.07 0.07 0.34 -0.51 4.01 3.98 1ujpA1 LEU 114 H -0.05 0.67 -0.09 -0.55 8.37 8.34 1ujpA1 LEU 114 HA -0.15 0.02 0.42 -0.75 4.35 3.89 1ujpA1 LEU 114 HB2 -0.44 0.11 0.15 -0.04 1.64 1.42 1ujpA1 LEU 114 HB3 -0.50 -0.08 -0.02 -0.04 1.64 1.00 1ujpA1 LEU 114 HG -0.07 0.14 0.07 -0.04 1.64 1.75 1ujpA1 LEU 114 HD13 -0.22 -0.04 -0.06 -0.04 0.93 0.57 1ujpA1 LEU 114 HD23 -0.10 -0.02 -0.00 -0.04 0.89 0.73 1ujpA1 PHE 115 H -0.08 0.50 -0.13 -0.55 8.34 8.08 1ujpA1 PHE 115 HA -0.18 0.02 0.51 -0.75 4.62 4.22 1ujpA1 PHE 115 HB2 -0.17 0.10 0.09 -0.04 3.15 3.13 1ujpA1 PHE 115 HB3 -0.12 -0.01 -0.04 -0.04 3.06 2.86 1ujpA1 PHE 115 HD2 -0.73 0.13 -0.02 -0.04 7.28 6.63 1ujpA1 PHE 115 HE2 -0.75 -0.03 -0.15 -0.04 7.38 6.40 1ujpA1 PHE 115 HZ -0.29 -0.07 -0.05 -0.04 7.32 6.87 1ujpA1 LYS 116 H 0.07 0.56 -0.18 -0.55 8.42 8.31 1ujpA1 LYS 116 HA 0.01 0.16 0.42 -0.75 4.32 4.16 1ujpA1 LYS 116 HB2 0.04 -0.05 -0.01 -0.04 1.87 1.81 1ujpA1 LYS 116 HB3 0.03 0.04 0.15 -0.04 1.79 1.96 1ujpA1 LYS 116 HG2 0.00 0.22 -0.04 -0.04 1.46 1.60 1ujpA1 LYS 116 HG3 -0.01 -0.06 -0.22 -0.04 1.46 1.13 1ujpA1 LYS 116 HD2 -0.03 0.09 0.04 -0.04 1.69 1.76 1ujpA1 LYS 116 HD3 -0.03 -0.07 -0.33 -0.04 1.68 1.21 1ujpA1 LYS 116 HE2 -0.02 0.02 0.10 -0.04 2.99 3.06 1ujpA1 LYS 116 HE3 -0.02 -0.10 0.01 -0.04 2.99 2.84 1ujpA1 GLN 117 H -0.03 0.53 -0.11 -0.55 8.47 8.31 1ujpA1 GLN 117 HA -0.03 0.02 0.41 -0.75 4.36 4.00 1ujpA1 GLN 117 HB2 -0.07 0.16 0.24 -0.04 2.15 2.44 1ujpA1 GLN 117 HB3 -0.07 -0.06 -0.05 -0.04 2.02 1.79 1ujpA1 GLN 117 HG2 -0.03 -0.04 0.06 -0.04 2.40 2.36 1ujpA1 GLN 117 HG3 -0.02 0.04 0.06 -0.04 2.39 2.42 1ujpA1 GLN 117 HE21 -0.01 -0.08 -0.03 -0.04 6.97 6.82 1ujpA1 GLN 117 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1ujpA1 ALA 118 H -0.11 0.31 -0.38 -0.55 8.40 7.68 1ujpA1 ALA 118 HA -0.08 -0.00 0.45 -0.75 4.34 3.95 1ujpA1 ALA 118 HB3 -0.17 -0.01 0.11 -0.04 1.41 1.31 1ujpA1 GLY 119 H -0.03 0.38 -0.48 -0.55 8.43 7.75 1ujpA1 GLY 119 HA2 -0.02 0.04 0.23 -0.51 4.01 3.75 1ujpA1 GLY 119 HA3 -0.01 0.15 0.89 -0.51 4.01 4.53 1ujpA1 ALA 120 H 0.01 0.40 0.12 -0.55 8.40 8.38 1ujpA1 ALA 120 HA -0.05 0.02 0.53 -0.75 4.34 4.10 1ujpA1 ALA 120 HB3 0.02 -0.03 -0.02 -0.04 1.41 1.34 1ujpA1 THR 121 H -0.24 0.52 0.48 -0.55 8.28 8.49 1ujpA1 THR 121 HA -0.16 0.18 0.68 -0.75 4.39 4.34 1ujpA1 THR 121 HB -0.66 -0.02 0.10 -0.04 4.32 3.71 1ujpA1 THR 121 HG23 -0.11 -0.03 0.08 -0.04 1.22 1.12 1ujpA1 GLY 122 H -0.59 0.36 0.29 -0.55 8.43 7.95 1ujpA1 GLY 122 HA2 -0.24 0.08 0.54 -0.51 4.01 3.88 1ujpA1 GLY 122 HA3 -0.51 0.01 0.41 -0.51 4.01 3.40 1ujpA1 VAL 123 H -0.08 0.73 0.36 -0.55 8.24 8.69 1ujpA1 VAL 123 HA -0.01 0.17 1.06 -0.75 4.13 4.59 1ujpA1 VAL 123 HB 0.02 0.02 0.00 -0.04 2.12 2.12 1ujpA1 VAL 123 HG13 0.10 -0.01 -0.15 -0.04 0.97 0.86 1ujpA1 VAL 123 HG23 -0.14 -0.00 -0.03 -0.04 0.95 0.73 1ujpA1 ILE 124 H -0.06 0.71 0.27 -0.55 8.25 8.63 1ujpA1 ILE 124 HA -0.26 0.22 0.85 -0.75 4.18 4.23 1ujpA1 ILE 124 HB -0.14 -0.09 0.02 -0.04 1.89 1.64 1ujpA1 ILE 124 HG12 -0.39 0.05 -0.20 -0.04 1.49 0.91 1ujpA1 ILE 124 HG13 -0.01 -0.05 -0.48 -0.04 1.21 0.63 1ujpA1 ILE 124 HG23 -0.15 -0.01 -0.24 -0.04 0.93 0.50 1ujpA1 ILE 124 HD13 -0.19 -0.00 -0.26 -0.04 0.88 0.38 1ujpA1 LEU 125 H -0.26 0.65 0.14 -0.55 8.37 8.36 1ujpA1 LEU 125 HA -0.10 0.32 0.95 -0.75 4.35 4.77 1ujpA1 LEU 125 HB2 0.08 0.09 0.18 -0.04 1.64 1.94 1ujpA1 LEU 125 HB3 0.08 -0.11 0.05 -0.04 1.64 1.61 1ujpA1 LEU 125 HG -0.11 -0.03 -0.37 -0.04 1.64 1.09 1ujpA1 LEU 125 HD13 0.13 0.00 -0.10 -0.04 0.93 0.92 1ujpA1 LEU 125 HD23 0.06 0.04 -0.13 -0.04 0.89 0.81 1ujpA1 PRO 126 HA -0.01 0.08 0.41 -0.51 4.44 4.41 1ujpA1 PRO 126 HB2 -0.09 0.03 -0.08 -0.04 2.28 2.10 1ujpA1 PRO 126 HB3 -0.08 0.02 -0.02 -0.04 2.02 1.90 1ujpA1 PRO 126 HG2 -0.62 -0.08 -0.04 -0.04 2.03 1.25 1ujpA1 PRO 126 HG3 -0.55 0.03 -0.12 -0.04 2.03 1.35 1ujpA1 PRO 126 HD2 -0.26 0.42 0.16 -0.04 3.68 3.97 1ujpA1 PRO 126 HD3 -0.19 0.11 -0.21 -0.04 3.65 3.32 1ujpA1 ASP 127 H -0.05 0.09 -0.21 -0.55 8.40 7.68 1ujpA1 ASP 127 HA 0.05 0.31 0.99 -0.75 4.63 5.24 1ujpA1 ASP 127 HB2 0.11 0.05 0.17 -0.04 2.71 3.00 1ujpA1 ASP 127 HB3 0.23 0.00 -0.01 -0.04 2.70 2.88 1ujpA1 LEU 128 H 0.07 0.43 -0.41 -0.55 8.37 7.91 1ujpA1 LEU 128 HA 0.01 0.23 0.94 -0.75 4.35 4.77 1ujpA1 LEU 128 HB2 0.05 -0.07 -0.12 -0.04 1.64 1.46 1ujpA1 LEU 128 HB3 0.16 0.06 0.05 -0.04 1.64 1.87 1ujpA1 LEU 128 HG -0.07 -0.03 -0.63 -0.04 1.64 0.87 1ujpA1 LEU 128 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 1ujpA1 LEU 128 HD23 0.12 -0.00 -0.11 -0.04 0.89 0.86 1ujpA1 PRO 129 HA -0.09 0.17 0.56 -0.51 4.44 4.56 1ujpA1 PRO 129 HB2 -0.08 -0.09 0.14 -0.04 2.28 2.20 1ujpA1 PRO 129 HB3 -0.06 0.05 0.09 -0.04 2.02 2.06 1ujpA1 PRO 129 HG2 -0.03 0.04 0.04 -0.04 2.03 2.04 1ujpA1 PRO 129 HG3 -0.02 0.08 -0.02 -0.04 2.03 2.03 1ujpA1 PRO 129 HD2 -0.04 0.06 0.15 -0.04 3.68 3.82 1ujpA1 PRO 129 HD3 -0.00 0.24 -0.12 -0.04 3.65 3.72 1ujpA1 PRO 130 HA -0.60 0.04 0.25 -0.51 4.44 3.63 1ujpA1 PRO 130 HB2 -1.02 0.07 -0.04 -0.04 2.28 1.25 1ujpA1 PRO 130 HB3 -2.42 0.08 0.06 -0.04 2.02 -0.30 1ujpA1 PRO 130 HG2 -0.31 -0.02 0.07 -0.04 2.03 1.72 1ujpA1 PRO 130 HG3 -0.52 0.12 0.12 -0.04 2.03 1.71 1ujpA1 PRO 130 HD2 -0.21 0.03 0.27 -0.04 3.68 3.74 1ujpA1 PRO 130 HD3 -0.49 0.28 0.33 -0.04 3.65 3.72 1ujpA1 ASP 131 H -0.29 0.12 -0.29 -0.55 8.40 7.39 1ujpA1 ASP 131 HA -0.31 0.11 0.38 -0.75 4.63 4.05 1ujpA1 ASP 131 HB2 -0.02 0.02 0.03 -0.04 2.71 2.70 1ujpA1 ASP 131 HB3 0.02 0.07 0.03 -0.04 2.70 2.77 1ujpA1 GLU 132 H -0.18 0.45 -0.44 -0.55 8.60 7.89 1ujpA1 GLU 132 HA -0.07 0.10 0.61 -0.75 4.29 4.18 1ujpA1 GLU 132 HB2 -0.08 0.19 0.10 -0.04 2.09 2.26 1ujpA1 GLU 132 HB3 -0.05 -0.04 0.08 -0.04 1.99 1.94 1ujpA1 GLU 132 HG2 -0.04 0.01 -0.01 -0.04 2.34 2.26 1ujpA1 GLU 132 HG3 -0.07 -0.09 -0.06 -0.04 2.34 2.08 1ujpA1 ASP 133 H -0.19 0.37 -0.35 -0.55 8.40 7.69 1ujpA1 ASP 133 HA -0.05 0.14 0.59 -0.75 4.63 4.55 1ujpA1 ASP 133 HB2 -0.04 0.09 -0.20 -0.04 2.71 2.52 1ujpA1 ASP 133 HB3 -0.05 -0.02 0.14 -0.04 2.70 2.72 1ujpA1 PRO 134 HA -0.15 0.13 0.50 -0.51 4.44 4.41 1ujpA1 PRO 134 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 1ujpA1 PRO 134 HB3 0.07 0.08 0.08 -0.04 2.02 2.21 1ujpA1 PRO 134 HG2 -0.00 0.05 0.05 -0.04 2.03 2.09 1ujpA1 PRO 134 HG3 -0.17 0.10 0.07 -0.04 2.03 1.99 1ujpA1 PRO 134 HD2 -0.04 0.04 0.06 -0.04 3.68 3.70 1ujpA1 PRO 134 HD3 -0.11 0.22 -0.35 -0.04 3.65 3.37 1ujpA1 GLY 135 H -0.01 0.15 -0.25 -0.55 8.43 7.76 1ujpA1 GLY 135 HA2 0.02 0.11 0.39 -0.51 4.01 4.02 1ujpA1 GLY 135 HA3 0.02 0.06 0.25 -0.51 4.01 3.82 1ujpA1 LEU 136 H 0.01 0.18 -0.24 -0.55 8.37 7.78 1ujpA1 LEU 136 HA 0.11 0.03 0.42 -0.75 4.35 4.16 1ujpA1 LEU 136 HB2 0.05 -0.05 0.09 -0.04 1.64 1.70 1ujpA1 LEU 136 HB3 0.05 0.18 0.09 -0.04 1.64 1.92 1ujpA1 LEU 136 HG 0.21 0.00 0.02 -0.04 1.64 1.83 1ujpA1 LEU 136 HD13 0.06 -0.00 -0.03 -0.04 0.93 0.91 1ujpA1 LEU 136 HD23 0.29 0.00 -0.22 -0.04 0.89 0.92 1ujpA1 VAL 137 H 0.00 0.35 -0.17 -0.55 8.24 7.87 1ujpA1 VAL 137 HA 0.08 0.02 0.38 -0.75 4.13 3.86 1ujpA1 VAL 137 HB 0.00 0.10 0.19 -0.04 2.12 2.37 1ujpA1 VAL 137 HG13 0.21 0.00 -0.05 -0.04 0.97 1.10 1ujpA1 VAL 137 HG23 -0.16 0.04 0.03 -0.04 0.95 0.83 1ujpA1 ARG 138 H 0.03 0.67 -0.04 -0.55 8.46 8.57 1ujpA1 ARG 138 HA 0.02 0.05 0.39 -0.75 4.34 4.05 1ujpA1 ARG 138 HB2 0.03 0.04 0.13 -0.04 1.90 2.06 1ujpA1 ARG 138 HB3 0.02 -0.04 0.04 -0.04 1.80 1.78 1ujpA1 ARG 138 HG2 0.05 0.01 0.04 -0.04 1.67 1.72 1ujpA1 ARG 138 HG3 0.04 0.21 0.08 -0.04 1.67 1.97 1ujpA1 ARG 138 HD2 0.03 -0.01 0.00 -0.04 3.22 3.19 1ujpA1 ARG 138 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.20 1ujpA1 LEU 139 H 0.04 0.38 -0.41 -0.55 8.37 7.83 1ujpA1 LEU 139 HA 0.05 0.01 0.39 -0.75 4.35 4.04 1ujpA1 LEU 139 HB2 0.09 0.03 0.11 -0.04 1.64 1.83 1ujpA1 LEU 139 HB3 0.14 0.18 0.17 -0.04 1.64 2.09 1ujpA1 LEU 139 HG 0.26 0.04 -0.28 -0.04 1.64 1.62 1ujpA1 LEU 139 HD13 0.10 -0.01 0.01 -0.04 0.93 0.99 1ujpA1 LEU 139 HD23 0.19 -0.05 -0.08 -0.04 0.89 0.91 1ujpA1 ALA 140 H -0.14 0.46 -0.10 -0.55 8.40 8.07 1ujpA1 ALA 140 HA -0.36 -0.01 0.38 -0.75 4.34 3.60 1ujpA1 ALA 140 HB3 -0.90 0.02 0.05 -0.04 1.41 0.54 1ujpA1 GLN 141 H -0.08 0.48 -0.12 -0.55 8.47 8.20 1ujpA1 GLN 141 HA -0.06 0.33 0.50 -0.75 4.36 4.37 1ujpA1 GLN 141 HB2 -0.00 -0.01 0.12 -0.04 2.15 2.22 1ujpA1 GLN 141 HB3 -0.00 -0.05 0.04 -0.04 2.02 1.96 1ujpA1 GLN 141 HG2 -0.02 0.02 0.07 -0.04 2.40 2.43 1ujpA1 GLN 141 HG3 -0.01 0.20 0.08 -0.04 2.39 2.62 1ujpA1 GLN 141 HE21 0.13 0.21 0.04 -0.04 6.97 7.30 1ujpA1 GLN 141 HE22 0.11 -0.10 0.08 -0.04 7.69 7.73 1ujpA1 GLU 142 H -0.01 0.66 -0.10 -0.55 8.60 8.60 1ujpA1 GLU 142 HA 0.00 0.01 0.44 -0.75 4.29 3.99 1ujpA1 GLU 142 HB2 0.02 0.13 0.19 -0.04 2.09 2.39 1ujpA1 GLU 142 HB3 0.02 -0.07 -0.00 -0.04 1.99 1.89 1ujpA1 GLU 142 HG2 0.01 -0.04 0.05 -0.04 2.34 2.31 1ujpA1 GLU 142 HG3 0.01 0.06 0.07 -0.04 2.34 2.44 1ujpA1 ILE 143 H -0.01 0.37 -0.32 -0.55 8.25 7.73 1ujpA1 ILE 143 HA 0.02 -0.01 0.46 -0.75 4.18 3.90 1ujpA1 ILE 143 HB 0.01 0.13 0.11 -0.04 1.89 2.09 1ujpA1 ILE 143 HG12 0.07 -0.06 0.02 -0.04 1.49 1.48 1ujpA1 ILE 143 HG13 0.06 0.14 0.05 -0.04 1.21 1.43 1ujpA1 ILE 143 HG23 0.06 -0.03 -0.18 -0.04 0.93 0.75 1ujpA1 ILE 143 HD13 0.20 -0.07 -0.08 -0.04 0.88 0.89 1ujpA1 GLY 144 H -0.03 0.26 -0.55 -0.55 8.43 7.56 1ujpA1 GLY 144 HA2 -0.02 0.01 0.24 -0.51 4.01 3.73 1ujpA1 GLY 144 HA3 -0.02 0.14 0.86 -0.51 4.01 4.48 1ujpA1 LEU 145 H -0.07 0.41 0.13 -0.55 8.37 8.28 1ujpA1 LEU 145 HA -0.10 0.35 0.85 -0.75 4.35 4.70 1ujpA1 LEU 145 HB2 -0.18 -0.03 -0.05 -0.04 1.64 1.35 1ujpA1 LEU 145 HB3 -0.14 -0.05 -0.07 -0.04 1.64 1.33 1ujpA1 LEU 145 HG -0.03 0.03 -0.22 -0.04 1.64 1.38 1ujpA1 LEU 145 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.82 1ujpA1 LEU 145 HD23 -0.05 0.01 -0.34 -0.04 0.89 0.47 1ujpA1 GLU 146 H -0.12 0.57 0.47 -0.55 8.60 8.96 1ujpA1 GLU 146 HA -0.01 0.06 0.58 -0.75 4.29 4.16 1ujpA1 GLU 146 HB2 0.05 0.03 0.06 -0.04 2.09 2.18 1ujpA1 GLU 146 HB3 0.17 0.05 -0.20 -0.04 1.99 1.98 1ujpA1 GLU 146 HG2 0.06 -0.06 -0.05 -0.04 2.34 2.24 1ujpA1 GLU 146 HG3 0.02 0.15 0.01 -0.04 2.34 2.47 1ujpA1 THR 147 H -0.06 0.15 0.18 -0.55 8.28 7.99 1ujpA1 THR 147 HA -0.26 0.21 1.09 -0.75 4.39 4.68 1ujpA1 THR 147 HB -0.47 -0.04 -0.02 -0.04 4.32 3.74 1ujpA1 THR 147 HG23 -0.16 0.04 -0.20 -0.04 1.22 0.86 1ujpA1 VAL 148 H -0.40 0.72 0.38 -0.55 8.24 8.38 1ujpA1 VAL 148 HA -0.46 0.27 0.92 -0.75 4.13 4.10 1ujpA1 VAL 148 HB -0.52 -0.12 0.14 -0.04 2.12 1.58 1ujpA1 VAL 148 HG13 -0.58 0.02 -0.28 -0.04 0.97 0.09 1ujpA1 VAL 148 HG23 -1.22 0.02 -0.11 -0.04 0.95 -0.40 1ujpA1 PHE 149 H -0.13 0.25 0.32 -0.55 8.34 8.23 1ujpA1 PHE 149 HA -0.04 0.17 0.92 -0.75 4.62 4.91 1ujpA1 PHE 149 HB2 -0.01 0.02 0.09 -0.04 3.15 3.20 1ujpA1 PHE 149 HB3 -0.02 0.01 0.18 -0.04 3.06 3.19 1ujpA1 PHE 149 HD2 -0.02 0.10 0.01 -0.04 7.28 7.33 1ujpA1 PHE 149 HE2 -0.02 0.09 -0.12 -0.04 7.38 7.28 1ujpA1 PHE 149 HZ -0.06 -0.04 -0.07 -0.04 7.32 7.11 1ujpA1 LEU 150 H 0.16 0.19 0.17 -0.55 8.37 8.34 1ujpA1 LEU 150 HA 0.06 0.38 1.12 -0.75 4.35 5.16 1ujpA1 LEU 150 HB2 0.03 0.03 0.11 -0.04 1.64 1.77 1ujpA1 LEU 150 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.57 1ujpA1 LEU 150 HG -0.05 0.05 -0.10 -0.04 1.64 1.50 1ujpA1 LEU 150 HD13 0.09 -0.02 -0.40 -0.04 0.93 0.57 1ujpA1 LEU 150 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1ujpA1 LEU 151 H -0.03 0.67 0.50 -0.55 8.37 8.97 1ujpA1 LEU 151 HA 0.00 0.08 0.79 -0.75 4.35 4.47 1ujpA1 LEU 151 HB2 0.02 0.02 -0.04 -0.04 1.64 1.60 1ujpA1 LEU 151 HB3 0.01 0.04 0.02 -0.04 1.64 1.67 1ujpA1 LEU 151 HG 0.04 0.01 -0.39 -0.04 1.64 1.27 1ujpA1 LEU 151 HD13 0.03 0.02 -0.10 -0.04 0.93 0.84 1ujpA1 LEU 151 HD23 0.02 0.02 -0.03 -0.04 0.89 0.85 1ujpA1 ALA 152 H -0.02 0.13 0.22 -0.55 8.40 8.19 1ujpA1 ALA 152 HA -0.08 0.37 0.98 -0.75 4.34 4.86 1ujpA1 ALA 152 HB3 -0.05 -0.00 0.10 -0.04 1.41 1.42 1ujpA1 PRO 153 HA 0.04 0.12 0.42 -0.51 4.44 4.51 1ujpA1 PRO 153 HB2 0.00 0.00 0.03 -0.04 2.28 2.27 1ujpA1 PRO 153 HB3 0.06 0.07 0.08 -0.04 2.02 2.18 1ujpA1 PRO 153 HG2 -0.06 0.04 0.01 -0.04 2.03 1.98 1ujpA1 PRO 153 HG3 0.05 0.06 -0.03 -0.04 2.03 2.07 1ujpA1 PRO 153 HD2 -0.07 0.05 0.26 -0.04 3.68 3.88 1ujpA1 PRO 153 HD3 -0.13 0.39 0.23 -0.04 3.65 4.11 1ujpA1 THR 154 H -0.01 0.03 -0.34 -0.55 8.28 7.40 1ujpA1 THR 154 HA 0.00 0.16 0.49 -0.75 4.39 4.28 1ujpA1 THR 154 HB -0.00 -0.00 0.05 -0.04 4.32 4.32 1ujpA1 THR 154 HG23 -0.01 0.00 -0.00 -0.04 1.22 1.17 1ujpA1 SER 155 H -0.00 0.35 -0.34 -0.55 8.46 7.93 1ujpA1 SER 155 HA -0.00 -0.09 0.39 -0.75 4.49 4.03 1ujpA1 SER 155 HB2 0.01 0.15 0.11 -0.04 3.95 4.18 1ujpA1 SER 155 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.88 1ujpA1 THR 156 H 0.00 0.01 0.23 -0.55 8.28 7.97 1ujpA1 THR 156 HA 0.00 0.23 0.52 -0.75 4.39 4.40 1ujpA1 THR 156 HB 0.00 -0.04 0.21 -0.04 4.32 4.45 1ujpA1 THR 156 HG23 0.00 0.05 0.11 -0.04 1.22 1.34 1ujpA1 ASP 157 H 0.00 0.19 0.18 -0.55 8.40 8.23 1ujpA1 ASP 157 HA 0.00 0.19 0.41 -0.75 4.63 4.48 1ujpA1 ASP 157 HB2 0.00 -0.06 0.12 -0.04 2.71 2.74 1ujpA1 ASP 157 HB3 0.00 0.09 0.06 -0.04 2.70 2.81 1ujpA1 ALA 158 H 0.00 0.05 -0.13 -0.55 8.40 7.77 1ujpA1 ALA 158 HA -0.00 0.15 0.44 -0.75 4.34 4.17 1ujpA1 ALA 158 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 1ujpA1 ARG 159 H 0.00 0.04 -0.28 -0.55 8.46 7.66 1ujpA1 ARG 159 HA 0.00 0.09 0.47 -0.75 4.34 4.15 1ujpA1 ARG 159 HB2 -0.00 -0.02 0.10 -0.04 1.90 1.94 1ujpA1 ARG 159 HB3 0.00 0.01 0.14 -0.04 1.80 1.91 1ujpA1 ARG 159 HG2 0.00 -0.01 -0.00 -0.04 1.67 1.61 1ujpA1 ARG 159 HG3 0.00 0.01 0.01 -0.04 1.67 1.65 1ujpA1 ARG 159 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 1ujpA1 ARG 159 HD3 -0.01 0.04 0.03 -0.04 3.22 3.24 1ujpA1 ILE 160 H 0.01 0.53 -0.23 -0.55 8.25 8.00 1ujpA1 ILE 160 HA 0.02 -0.01 0.39 -0.75 4.18 3.82 1ujpA1 ILE 160 HB 0.01 0.11 0.12 -0.04 1.89 2.09 1ujpA1 ILE 160 HG12 0.02 -0.08 -0.07 -0.04 1.49 1.32 1ujpA1 ILE 160 HG13 0.01 0.10 -0.12 -0.04 1.21 1.15 1ujpA1 ILE 160 HG23 0.01 0.03 -0.14 -0.04 0.93 0.79 1ujpA1 ILE 160 HD13 0.01 0.00 -0.23 -0.04 0.88 0.63 1ujpA1 ALA 161 H 0.00 0.47 -0.16 -0.55 8.40 8.16 1ujpA1 ALA 161 HA -0.00 0.10 0.35 -0.75 4.34 4.03 1ujpA1 ALA 161 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1ujpA1 THR 162 H 0.00 0.43 -0.22 -0.55 8.28 7.94 1ujpA1 THR 162 HA -0.00 0.05 0.43 -0.75 4.39 4.11 1ujpA1 THR 162 HB 0.01 0.03 0.18 -0.04 4.32 4.50 1ujpA1 THR 162 HG23 0.05 -0.03 -0.08 -0.04 1.22 1.11 1ujpA1 VAL 163 H 0.02 0.61 -0.06 -0.55 8.24 8.26 1ujpA1 VAL 163 HA 0.06 -0.05 0.49 -0.75 4.13 3.88 1ujpA1 VAL 163 HB 0.04 0.12 0.13 -0.04 2.12 2.37 1ujpA1 VAL 163 HG13 0.11 -0.01 -0.19 -0.04 0.97 0.84 1ujpA1 VAL 163 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 1ujpA1 VAL 164 H 0.02 0.64 -0.07 -0.55 8.24 8.28 1ujpA1 VAL 164 HA 0.05 -0.02 0.40 -0.75 4.13 3.80 1ujpA1 VAL 164 HB 0.01 -0.06 0.07 -0.04 2.12 2.10 1ujpA1 VAL 164 HG13 0.02 0.02 -0.05 -0.04 0.97 0.93 1ujpA1 VAL 164 HG23 -0.01 0.08 -0.05 -0.04 0.95 0.93 1ujpA1 ARG 165 H -0.05 0.29 -0.60 -0.55 8.46 7.55 1ujpA1 ARG 165 HA -0.08 0.16 0.75 -0.75 4.34 4.42 1ujpA1 ARG 165 HB2 -0.15 -0.08 0.14 -0.04 1.90 1.77 1ujpA1 ARG 165 HB3 -0.11 0.13 0.11 -0.04 1.80 1.90 1ujpA1 ARG 165 HG2 -0.34 0.35 0.09 -0.04 1.67 1.72 1ujpA1 ARG 165 HG3 -0.78 -0.06 -0.24 -0.04 1.67 0.56 1ujpA1 ARG 165 HD2 -0.14 -0.08 0.02 -0.04 3.22 2.98 1ujpA1 ARG 165 HD3 -0.20 -0.06 0.00 -0.04 3.22 2.92 1ujpA1 HIS 166 H 0.03 0.34 -0.19 -0.55 8.41 8.04 1ujpA1 HIS 166 HA 0.02 0.17 0.92 -0.75 4.63 4.99 1ujpA1 HIS 166 HB2 -0.17 0.05 0.11 -0.04 3.26 3.21 1ujpA1 HIS 166 HB3 -0.14 -0.08 0.01 -0.04 3.20 2.96 1ujpA1 HIS 166 HD2 -0.12 0.16 -0.02 -0.04 6.97 6.94 1ujpA1 HIS 166 HE1 -0.05 -0.05 -0.04 -0.04 7.75 7.56 1ujpA1 ALA 167 H 0.18 0.21 0.10 -0.55 8.40 8.34 1ujpA1 ALA 167 HA 0.25 0.25 0.68 -0.75 4.34 4.77 1ujpA1 ALA 167 HB3 0.11 -0.00 0.10 -0.04 1.41 1.58 1ujpA1 THR 168 H -0.04 0.59 0.38 -0.55 8.28 8.66 1ujpA1 THR 168 HA 0.02 0.16 0.66 -0.75 4.39 4.48 1ujpA1 THR 168 HB 0.03 -0.05 0.11 -0.04 4.32 4.37 1ujpA1 THR 168 HG23 0.04 0.06 -0.17 -0.04 1.22 1.11 1ujpA1 GLY 169 H 0.06 0.18 0.04 -0.55 8.43 8.17 1ujpA1 GLY 169 HA2 0.21 -0.06 0.37 -0.51 4.01 4.03 1ujpA1 GLY 169 HA3 0.20 0.11 0.62 -0.51 4.01 4.43 1ujpA1 PHE 170 H -0.24 0.53 -0.20 -0.55 8.34 7.88 1ujpA1 PHE 170 HA -0.16 0.14 0.22 -0.75 4.62 4.08 1ujpA1 PHE 170 HB2 -0.29 0.11 -0.07 -0.04 3.15 2.86 1ujpA1 PHE 170 HB3 -0.28 0.11 -0.14 -0.04 3.06 2.71 1ujpA1 PHE 170 HD2 -0.12 0.06 -0.46 -0.04 7.28 6.71 1ujpA1 PHE 170 HE2 -1.08 -0.03 -0.30 -0.04 7.38 5.93 1ujpA1 PHE 170 HZ -0.59 -0.03 -0.28 -0.04 7.32 6.37 1ujpA1 VAL 171 H 0.11 0.68 0.22 -0.55 8.24 8.69 1ujpA1 VAL 171 HA -0.01 0.13 0.90 -0.75 4.13 4.39 1ujpA1 VAL 171 HB 0.06 0.00 -0.03 -0.04 2.12 2.10 1ujpA1 VAL 171 HG13 0.07 0.01 -0.09 -0.04 0.97 0.91 1ujpA1 VAL 171 HG23 0.03 0.01 -0.19 -0.04 0.95 0.75 1ujpA1 TYR 172 H 0.14 0.57 0.21 -0.55 8.29 8.66 1ujpA1 TYR 172 HA 0.13 0.31 0.95 -0.75 4.56 5.20 1ujpA1 TYR 172 HB2 0.05 -0.00 -0.27 -0.04 3.06 2.79 1ujpA1 TYR 172 HB3 -0.02 -0.02 -0.08 -0.04 2.98 2.81 1ujpA1 TYR 172 HD2 0.03 0.10 -0.31 -0.04 7.15 6.93 1ujpA1 TYR 172 HE2 0.00 -0.04 -0.44 -0.04 6.85 6.33 1ujpA1 ALA 173 H 0.15 0.79 0.34 -0.55 8.40 9.13 1ujpA1 ALA 173 HA -0.07 0.23 0.93 -0.75 4.34 4.67 1ujpA1 ALA 173 HB3 0.09 -0.00 -0.03 -0.04 1.41 1.43 1ujpA1 VAL 174 H -0.25 0.61 0.37 -0.55 8.24 8.43 1ujpA1 VAL 174 HA -0.41 0.17 1.11 -0.75 4.13 4.25 1ujpA1 VAL 174 HB -0.29 0.00 -0.05 -0.04 2.12 1.74 1ujpA1 VAL 174 HG13 -1.02 -0.01 -0.26 -0.04 0.97 -0.36 1ujpA1 VAL 174 HG23 -0.21 0.04 0.02 -0.04 0.95 0.76 1ujpA1 SER 175 H -0.62 0.69 0.24 -0.55 8.46 8.23 1ujpA1 SER 175 HA -0.33 0.10 0.80 -0.75 4.49 4.30 1ujpA1 SER 175 HB2 -1.04 0.04 -0.12 -0.04 3.95 2.79 1ujpA1 SER 175 HB3 -1.58 0.01 0.26 -0.04 3.93 2.57 1ujpA1 VAL 176 H -0.15 0.23 -0.07 -0.55 8.24 7.70 1ujpA1 VAL 176 HA -0.08 0.10 0.36 -0.75 4.13 3.77 1ujpA1 VAL 176 HB -0.05 0.02 0.07 -0.04 2.12 2.12 1ujpA1 VAL 176 HG13 -0.00 0.01 0.06 -0.04 0.97 1.00 1ujpA1 VAL 176 HG23 -0.05 -0.00 -0.07 -0.04 0.95 0.79 1ujpA1 GLU 189 HA -0.04 -0.10 0.26 -0.75 4.29 3.66 1ujpA1 GLU 189 HB2 0.04 0.02 0.09 -0.04 2.09 2.21 1ujpA1 GLU 189 HB3 0.01 -0.11 -0.05 -0.04 1.99 1.80 1ujpA1 GLU 189 HG2 0.02 0.03 0.06 -0.04 2.34 2.40 1ujpA1 GLU 189 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1ujpA1 VAL 190 H -0.13 0.02 0.18 -0.55 8.24 7.77 1ujpA1 VAL 190 HA -0.31 0.21 0.95 -0.75 4.13 4.22 1ujpA1 VAL 190 HB -0.24 0.22 0.13 -0.04 2.12 2.18 1ujpA1 VAL 190 HG13 -0.32 -0.01 -0.05 -0.04 0.97 0.55 1ujpA1 VAL 190 HG23 -0.92 0.00 -0.20 -0.04 0.95 -0.21 1ujpA1 LYS 191 H -0.08 0.08 0.19 -0.55 8.42 8.04 1ujpA1 LYS 191 HA -0.05 0.13 0.34 -0.75 4.32 3.98 1ujpA1 LYS 191 HB2 -0.04 0.10 0.16 -0.04 1.87 2.05 1ujpA1 LYS 191 HB3 -0.03 -0.07 0.14 -0.04 1.79 1.79 1ujpA1 LYS 191 HG2 -0.02 -0.01 -0.29 -0.04 1.46 1.10 1ujpA1 LYS 191 HG3 -0.02 0.06 0.02 -0.04 1.46 1.47 1ujpA1 LYS 191 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 1ujpA1 LYS 191 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1ujpA1 LYS 191 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1ujpA1 LYS 191 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 1ujpA1 ASP 192 H -0.02 0.06 -0.24 -0.55 8.40 7.65 1ujpA1 ASP 192 HA -0.00 0.09 0.36 -0.75 4.63 4.33 1ujpA1 ASP 192 HB2 0.00 0.00 0.04 -0.04 2.71 2.71 1ujpA1 ASP 192 HB3 0.01 -0.00 -0.02 -0.04 2.70 2.64 1ujpA1 LEU 193 H 0.01 0.13 -0.27 -0.55 8.37 7.70 1ujpA1 LEU 193 HA 0.03 0.07 0.36 -0.75 4.35 4.05 1ujpA1 LEU 193 HB2 0.09 0.00 0.03 -0.04 1.64 1.73 1ujpA1 LEU 193 HB3 0.08 0.10 0.06 -0.04 1.64 1.84 1ujpA1 LEU 193 HG 0.08 0.01 -0.30 -0.04 1.64 1.39 1ujpA1 LEU 193 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.85 1ujpA1 LEU 193 HD23 0.19 -0.02 -0.21 -0.04 0.89 0.81 1ujpA1 VAL 194 H -0.01 0.52 -0.17 -0.55 8.24 8.04 1ujpA1 VAL 194 HA 0.01 0.01 0.36 -0.75 4.13 3.76 1ujpA1 VAL 194 HB -0.02 0.05 0.03 -0.04 2.12 2.14 1ujpA1 VAL 194 HG13 -0.01 0.03 -0.20 -0.04 0.97 0.75 1ujpA1 VAL 194 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 1ujpA1 ARG 195 H -0.01 0.54 -0.18 -0.55 8.46 8.26 1ujpA1 ARG 195 HA -0.00 0.04 0.37 -0.75 4.34 3.99 1ujpA1 ARG 195 HB2 -0.01 0.01 0.10 -0.04 1.90 1.96 1ujpA1 ARG 195 HB3 -0.00 0.10 0.17 -0.04 1.80 2.03 1ujpA1 ARG 195 HG2 -0.00 -0.01 -0.32 -0.04 1.67 1.30 1ujpA1 ARG 195 HG3 -0.00 -0.01 -0.01 -0.04 1.67 1.61 1ujpA1 ARG 195 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.11 1ujpA1 ARG 195 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1ujpA1 ARG 196 H 0.01 0.50 -0.17 -0.55 8.46 8.24 1ujpA1 ARG 196 HA 0.00 0.02 0.39 -0.75 4.34 4.00 1ujpA1 ARG 196 HB2 0.01 0.09 0.08 -0.04 1.90 2.04 1ujpA1 ARG 196 HB3 0.01 -0.08 0.03 -0.04 1.80 1.71 1ujpA1 ARG 196 HG2 0.01 0.00 -0.00 -0.04 1.67 1.63 1ujpA1 ARG 196 HG3 0.01 0.47 0.11 -0.04 1.67 2.22 1ujpA1 ARG 196 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 1ujpA1 ARG 196 HD3 0.01 0.00 -0.09 -0.04 3.22 3.10 1ujpA1 ILE 197 H 0.01 0.46 -0.24 -0.55 8.25 7.94 1ujpA1 ILE 197 HA 0.01 0.01 0.52 -0.75 4.18 3.97 1ujpA1 ILE 197 HB 0.02 0.08 0.11 -0.04 1.89 2.06 1ujpA1 ILE 197 HG12 0.02 -0.08 -0.07 -0.04 1.49 1.32 1ujpA1 ILE 197 HG13 0.02 0.16 -0.00 -0.04 1.21 1.35 1ujpA1 ILE 197 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.72 1ujpA1 ILE 197 HD13 0.04 -0.04 -0.17 -0.04 0.88 0.68 1ujpA1 LYS 198 H 0.00 0.67 0.02 -0.55 8.42 8.56 1ujpA1 LYS 198 HA -0.01 0.20 0.43 -0.75 4.32 4.18 1ujpA1 LYS 198 HB2 -0.01 0.05 0.12 -0.04 1.87 1.99 1ujpA1 LYS 198 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 1ujpA1 LYS 198 HG2 -0.02 0.04 0.05 -0.04 1.46 1.49 1ujpA1 LYS 198 HG3 -0.01 0.03 0.08 -0.04 1.46 1.51 1ujpA1 LYS 198 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 1ujpA1 LYS 198 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1ujpA1 LYS 198 HE2 -0.02 -0.10 0.05 -0.04 2.99 2.88 1ujpA1 LYS 198 HE3 -0.02 0.06 0.01 -0.04 2.99 3.00 1ujpA1 ALA 199 H -0.00 0.31 -0.54 -0.55 8.40 7.62 1ujpA1 ALA 199 HA -0.00 0.03 0.44 -0.75 4.34 4.05 1ujpA1 ALA 199 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1ujpA1 ARG 200 H -0.00 0.48 -0.41 -0.55 8.46 7.97 1ujpA1 ARG 200 HA -0.00 0.13 0.86 -0.75 4.34 4.57 1ujpA1 ARG 200 HB2 0.00 0.08 0.02 -0.04 1.90 1.95 1ujpA1 ARG 200 HB3 -0.00 -0.10 0.08 -0.04 1.80 1.74 1ujpA1 ARG 200 HG2 -0.00 0.00 -0.17 -0.04 1.67 1.45 1ujpA1 ARG 200 HG3 0.00 0.17 -0.07 -0.04 1.67 1.73 1ujpA1 ARG 200 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1ujpA1 ARG 200 HD3 -0.00 -0.07 0.03 -0.04 3.22 3.14 1ujpA1 THR 201 H -0.01 0.40 -0.14 -0.55 8.28 7.99 1ujpA1 THR 201 HA -0.01 0.05 0.52 -0.75 4.39 4.19 1ujpA1 THR 201 HB -0.00 0.12 -0.22 -0.04 4.32 4.18 1ujpA1 THR 201 HG23 -0.00 0.08 -0.22 -0.04 1.22 1.03 1ujpA1 ALA 202 H -0.01 0.12 0.12 -0.55 8.40 8.08 1ujpA1 ALA 202 HA -0.02 0.21 0.73 -0.75 4.34 4.51 1ujpA1 ALA 202 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 1ujpA1 LEU 203 H -0.02 -0.04 -0.14 -0.55 8.37 7.63 1ujpA1 LEU 203 HA -0.04 0.06 0.36 -0.75 4.35 3.98 1ujpA1 LEU 203 HB2 -0.01 -0.04 -0.07 -0.04 1.64 1.47 1ujpA1 LEU 203 HB3 -0.02 0.05 -0.21 -0.04 1.64 1.42 1ujpA1 LEU 203 HG -0.00 -0.06 -0.00 -0.04 1.64 1.53 1ujpA1 LEU 203 HD13 0.01 0.06 -0.15 -0.04 0.93 0.82 1ujpA1 LEU 203 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 1ujpA1 PRO 204 HA -0.27 0.08 0.45 -0.51 4.44 4.19 1ujpA1 PRO 204 HB2 -1.24 -0.05 0.02 -0.04 2.28 0.96 1ujpA1 PRO 204 HB3 -1.36 0.03 0.04 -0.04 2.02 0.69 1ujpA1 PRO 204 HG2 -0.32 0.04 0.08 -0.04 2.03 1.79 1ujpA1 PRO 204 HG3 -0.24 0.07 0.09 -0.04 2.03 1.91 1ujpA1 PRO 204 HD2 -0.11 0.21 0.18 -0.04 3.68 3.92 1ujpA1 PRO 204 HD3 -0.08 0.09 0.21 -0.04 3.65 3.82 1ujpA1 VAL 205 H -0.17 0.15 0.20 -0.55 8.24 7.87 1ujpA1 VAL 205 HA 0.02 0.24 0.99 -0.75 4.13 4.63 1ujpA1 VAL 205 HB -0.02 -0.08 0.19 -0.04 2.12 2.17 1ujpA1 VAL 205 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.81 1ujpA1 VAL 205 HG23 -0.01 0.05 -0.15 -0.04 0.95 0.79 1ujpA1 ALA 206 H 0.18 0.72 0.31 -0.55 8.40 9.07 1ujpA1 ALA 206 HA 0.09 0.28 0.92 -0.75 4.34 4.87 1ujpA1 ALA 206 HB3 0.01 -0.02 -0.16 -0.04 1.41 1.20 1ujpA1 VAL 207 H 0.18 0.55 0.34 -0.55 8.24 8.76 1ujpA1 VAL 207 HA 0.26 0.33 1.14 -0.75 4.13 5.10 1ujpA1 VAL 207 HB 0.43 -0.03 0.05 -0.04 2.12 2.53 1ujpA1 VAL 207 HG13 0.10 0.00 -0.18 -0.04 0.97 0.86 1ujpA1 VAL 207 HG23 0.06 0.02 0.06 -0.04 0.95 1.05 1ujpA1 GLY 208 H 0.13 0.64 0.31 -0.55 8.43 8.96 1ujpA1 GLY 208 HA2 0.27 0.15 0.95 -0.51 4.01 4.87 1ujpA1 GLY 208 HA3 0.19 -0.01 0.35 -0.51 4.01 4.04 1ujpA1 PHE 209 H 0.29 0.16 0.11 -0.55 8.34 8.35 1ujpA1 PHE 209 HA 0.01 0.31 0.97 -0.75 4.62 5.16 1ujpA1 PHE 209 HB2 0.02 -0.00 0.02 -0.04 3.15 3.15 1ujpA1 PHE 209 HB3 0.01 0.05 0.21 -0.04 3.06 3.29 1ujpA1 PHE 209 HD2 0.01 -0.10 -0.19 -0.04 7.28 6.96 1ujpA1 PHE 209 HE2 -0.01 0.10 -0.08 -0.04 7.38 7.34 1ujpA1 PHE 209 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.18 1ujpA1 GLY 210 H 0.11 0.05 0.04 -0.55 8.43 8.09 1ujpA1 GLY 210 HA2 0.07 -0.12 0.33 -0.51 4.01 3.79 1ujpA1 GLY 210 HA3 0.06 0.14 0.44 -0.51 4.01 4.14 1ujpA1 VAL 211 H 0.12 -0.01 -0.12 -0.55 8.24 7.67 1ujpA1 VAL 211 HA 0.06 0.02 0.30 -0.75 4.13 3.75 1ujpA1 VAL 211 HB 0.07 0.05 0.05 -0.04 2.12 2.25 1ujpA1 VAL 211 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.71 1ujpA1 VAL 211 HG23 0.08 0.01 -0.12 -0.04 0.95 0.87 1ujpA1 SER 212 H 0.03 -0.00 0.21 -0.55 8.46 8.15 1ujpA1 SER 212 HA 0.02 0.17 0.89 -0.75 4.49 4.81 1ujpA1 SER 212 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 1ujpA1 SER 212 HB3 0.02 0.08 -0.11 -0.04 3.93 3.88 1ujpA1 GLY 213 H 0.01 0.10 0.15 -0.55 8.43 8.15 1ujpA1 GLY 213 HA2 -0.01 0.22 0.37 -0.51 4.01 4.09 1ujpA1 GLY 213 HA3 0.00 0.05 0.36 -0.51 4.01 3.90 1ujpA1 LYS 214 H -0.00 0.19 0.08 -0.55 8.42 8.13 1ujpA1 LYS 214 HA 0.00 0.24 0.38 -0.75 4.32 4.19 1ujpA1 LYS 214 HB2 0.00 0.05 0.15 -0.04 1.87 2.03 1ujpA1 LYS 214 HB3 0.00 -0.10 0.13 -0.04 1.79 1.78 1ujpA1 LYS 214 HG2 0.00 -0.02 -0.19 -0.04 1.46 1.21 1ujpA1 LYS 214 HG3 0.00 0.11 -0.11 -0.04 1.46 1.43 1ujpA1 LYS 214 HD2 0.00 -0.07 -0.04 -0.04 1.69 1.54 1ujpA1 LYS 214 HD3 0.00 0.10 -0.08 -0.04 1.68 1.67 1ujpA1 LYS 214 HE2 0.01 0.07 0.01 -0.04 2.99 3.03 1ujpA1 LYS 214 HE3 0.00 -0.09 0.04 -0.04 2.99 2.90 1ujpA1 ALA 215 H 0.00 0.08 -0.05 -0.55 8.40 7.89 1ujpA1 ALA 215 HA -0.00 0.18 0.42 -0.75 4.34 4.19 1ujpA1 ALA 215 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1ujpA1 THR 216 H 0.01 0.01 -0.20 -0.55 8.28 7.55 1ujpA1 THR 216 HA 0.01 0.14 0.47 -0.75 4.39 4.26 1ujpA1 THR 216 HB 0.03 0.07 0.01 -0.04 4.32 4.39 1ujpA1 THR 216 HG23 0.02 0.04 0.01 -0.04 1.22 1.25 1ujpA1 ALA 217 H 0.01 0.40 -0.22 -0.55 8.40 8.04 1ujpA1 ALA 217 HA 0.01 -0.03 0.35 -0.75 4.34 3.92 1ujpA1 ALA 217 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1ujpA1 ALA 218 H -0.00 0.44 -0.14 -0.55 8.40 8.15 1ujpA1 ALA 218 HA -0.01 0.46 0.46 -0.75 4.34 4.49 1ujpA1 ALA 218 HB3 -0.01 0.00 0.16 -0.04 1.41 1.52 1ujpA1 GLN 219 H -0.02 0.26 -0.37 -0.55 8.47 7.80 1ujpA1 GLN 219 HA -0.04 0.04 0.49 -0.75 4.36 4.09 1ujpA1 GLN 219 HB2 -0.05 0.13 0.11 -0.04 2.15 2.30 1ujpA1 GLN 219 HB3 -0.07 -0.11 0.08 -0.04 2.02 1.89 1ujpA1 GLN 219 HG2 -0.02 -0.04 0.05 -0.04 2.40 2.34 1ujpA1 GLN 219 HG3 -0.02 0.28 0.13 -0.04 2.39 2.75 1ujpA1 GLN 219 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.83 1ujpA1 GLN 219 HE22 -0.00 0.05 -0.26 -0.04 7.69 7.44 1ujpA1 ALA 220 H -0.05 0.39 -0.33 -0.55 8.40 7.87 1ujpA1 ALA 220 HA -0.15 0.02 0.75 -0.75 4.34 4.20 1ujpA1 ALA 220 HB3 -0.07 -0.01 0.05 -0.04 1.41 1.35 1ujpA1 ALA 221 H -0.03 0.32 -0.28 -0.55 8.40 7.87 1ujpA1 ALA 221 HA -0.01 0.03 0.29 -0.75 4.34 3.90 1ujpA1 ALA 221 HB3 -0.01 0.08 0.05 -0.04 1.41 1.48 1ujpA1 VAL 222 H -0.04 0.01 -0.62 -0.55 8.24 7.05 1ujpA1 VAL 222 HA -0.02 0.10 0.38 -0.75 4.13 3.84 1ujpA1 VAL 222 HB -0.03 -0.02 0.03 -0.04 2.12 2.06 1ujpA1 VAL 222 HG13 -0.06 -0.03 -0.15 -0.04 0.97 0.68 1ujpA1 VAL 222 HG23 -0.02 -0.02 -0.04 -0.04 0.95 0.84 1ujpA1 ALA 223 H -0.03 0.44 -0.20 -0.55 8.40 8.07 1ujpA1 ALA 223 HA -0.00 -0.02 0.46 -0.75 4.34 4.03 1ujpA1 ALA 223 HB3 0.01 0.00 0.09 -0.04 1.41 1.48 1ujpA1 ASP 224 H -0.01 0.24 0.34 -0.55 8.40 8.43 1ujpA1 ASP 224 HA 0.05 0.18 0.58 -0.75 4.63 4.68 1ujpA1 ASP 224 HB2 -0.18 -0.06 0.13 -0.04 2.71 2.57 1ujpA1 ASP 224 HB3 -0.03 -0.00 0.12 -0.04 2.70 2.75 1ujpA1 GLY 225 H 0.08 0.33 0.10 -0.55 8.43 8.40 1ujpA1 GLY 225 HA2 0.07 0.27 0.65 -0.51 4.01 4.48 1ujpA1 GLY 225 HA3 0.19 -0.06 0.17 -0.51 4.01 3.80 1ujpA1 VAL 226 H 0.00 0.73 0.17 -0.55 8.24 8.59 1ujpA1 VAL 226 HA 0.09 0.11 1.02 -0.75 4.13 4.60 1ujpA1 VAL 226 HB 0.03 0.07 0.04 -0.04 2.12 2.22 1ujpA1 VAL 226 HG13 0.07 -0.03 -0.14 -0.04 0.97 0.82 1ujpA1 VAL 226 HG23 0.03 0.00 -0.27 -0.04 0.95 0.66 1ujpA1 VAL 227 H 0.15 0.58 0.27 -0.55 8.24 8.70 1ujpA1 VAL 227 HA 0.02 0.35 0.73 -0.75 4.13 4.47 1ujpA1 VAL 227 HB 0.24 -0.10 0.03 -0.04 2.12 2.25 1ujpA1 VAL 227 HG13 0.10 -0.01 -0.25 -0.04 0.97 0.77 1ujpA1 VAL 227 HG23 -0.25 0.02 -0.21 -0.04 0.95 0.47 1ujpA1 VAL 228 H 0.09 0.67 0.15 -0.55 8.24 8.60 1ujpA1 VAL 228 HA 0.09 0.06 0.86 -0.75 4.13 4.39 1ujpA1 VAL 228 HB 0.04 0.03 0.09 -0.04 2.12 2.24 1ujpA1 VAL 228 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1ujpA1 VAL 228 HG23 0.03 0.04 -0.26 -0.04 0.95 0.72 1ujpA1 GLY 229 H 0.12 0.02 0.06 -0.55 8.43 8.09 1ujpA1 GLY 229 HA2 0.03 0.49 1.09 -0.51 4.01 5.11 1ujpA1 GLY 229 HA3 0.18 0.04 0.29 -0.51 4.01 4.00 1ujpA1 SER 230 H 0.07 0.12 0.14 -0.55 8.46 8.25 1ujpA1 SER 230 HA -0.04 0.08 0.38 -0.75 4.49 4.16 1ujpA1 SER 230 HB2 0.04 0.00 0.12 -0.04 3.95 4.06 1ujpA1 SER 230 HB3 0.01 0.07 0.02 -0.04 3.93 3.99 1ujpA1 ALA 231 H 0.03 0.10 -0.20 -0.55 8.40 7.78 1ujpA1 ALA 231 HA 0.01 0.08 0.40 -0.75 4.34 4.08 1ujpA1 ALA 231 HB3 0.02 0.06 0.04 -0.04 1.41 1.48 1ujpA1 LEU 232 H 0.01 0.17 -0.48 -0.55 8.37 7.53 1ujpA1 LEU 232 HA 0.02 0.08 0.50 -0.75 4.35 4.19 1ujpA1 LEU 232 HB2 0.00 0.21 0.11 -0.04 1.64 1.92 1ujpA1 LEU 232 HB3 0.03 0.01 0.00 -0.04 1.64 1.64 1ujpA1 LEU 232 HG 0.01 -0.12 -0.13 -0.04 1.64 1.36 1ujpA1 LEU 232 HD13 0.03 0.06 0.03 -0.04 0.93 1.00 1ujpA1 LEU 232 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 1ujpA1 VAL 233 H -0.02 0.33 -0.14 -0.55 8.24 7.87 1ujpA1 VAL 233 HA 0.13 0.06 0.41 -0.75 4.13 3.98 1ujpA1 VAL 233 HB -0.06 0.08 0.13 -0.04 2.12 2.23 1ujpA1 VAL 233 HG13 -0.21 0.03 -0.12 -0.04 0.97 0.63 1ujpA1 VAL 233 HG23 -0.25 0.03 -0.05 -0.04 0.95 0.63 1ujpA1 ARG 234 H 0.02 0.44 -0.15 -0.55 8.46 8.22 1ujpA1 ARG 234 HA 0.05 0.03 0.39 -0.75 4.34 4.05 1ujpA1 ARG 234 HB2 0.02 0.11 0.14 -0.04 1.90 2.13 1ujpA1 ARG 234 HB3 0.02 -0.00 -0.00 -0.04 1.80 1.78 1ujpA1 ARG 234 HG2 0.02 -0.03 0.02 -0.04 1.67 1.64 1ujpA1 ARG 234 HG3 0.01 0.11 0.05 -0.04 1.67 1.81 1ujpA1 ARG 234 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1ujpA1 ARG 234 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 1ujpA1 ALA 235 H 0.03 0.46 -0.16 -0.55 8.40 8.18 1ujpA1 ALA 235 HA 0.02 -0.00 0.36 -0.75 4.34 3.96 1ujpA1 ALA 235 HB3 0.01 0.04 0.04 -0.04 1.41 1.45 1ujpA1 LEU 236 H 0.09 0.57 -0.24 -0.55 8.37 8.24 1ujpA1 LEU 236 HA 0.02 0.05 0.45 -0.75 4.35 4.12 1ujpA1 LEU 236 HB2 0.29 0.08 0.17 -0.04 1.64 2.14 1ujpA1 LEU 236 HB3 -0.00 -0.07 -0.01 -0.04 1.64 1.53 1ujpA1 LEU 236 HG 0.07 0.05 0.06 -0.04 1.64 1.79 1ujpA1 LEU 236 HD13 0.20 -0.02 -0.09 -0.04 0.93 0.99 1ujpA1 LEU 236 HD23 0.00 -0.01 0.02 -0.04 0.89 0.85 1ujpA1 GLU 237 H 0.14 0.63 -0.06 -0.55 8.60 8.77 1ujpA1 GLU 237 HA 0.06 -0.00 0.41 -0.75 4.29 4.00 1ujpA1 GLU 237 HB2 0.10 0.08 0.20 -0.04 2.09 2.43 1ujpA1 GLU 237 HB3 0.08 -0.05 -0.02 -0.04 1.99 1.96 1ujpA1 GLU 237 HG2 0.24 -0.03 0.04 -0.04 2.34 2.55 1ujpA1 GLU 237 HG3 0.41 0.08 0.04 -0.04 2.34 2.82 1ujpA1 GLU 238 H 0.04 0.53 -0.21 -0.55 8.60 8.42 1ujpA1 GLU 238 HA 0.01 0.07 0.57 -0.75 4.29 4.19 1ujpA1 GLU 238 HB2 0.02 0.03 0.07 -0.04 2.09 2.16 1ujpA1 GLU 238 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 1ujpA1 GLU 238 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.26 1ujpA1 GLU 238 HG3 0.03 0.12 0.04 -0.04 2.34 2.48 1ujpA1 GLY 239 H 0.01 0.32 -0.59 -0.55 8.43 7.62 1ujpA1 GLY 239 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 1ujpA1 GLY 239 HA3 -0.01 -0.02 0.41 -0.51 4.01 3.89 1ujpA1 ARG 240 H 0.00 0.57 -0.01 -0.55 8.46 8.47 1ujpA1 ARG 240 HA -0.00 0.12 0.76 -0.75 4.34 4.46 1ujpA1 ARG 240 HB2 0.00 -0.03 0.02 -0.04 1.90 1.85 1ujpA1 ARG 240 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.77 1ujpA1 ARG 240 HG2 0.00 0.03 -0.11 -0.04 1.67 1.55 1ujpA1 ARG 240 HG3 0.00 0.03 -0.24 -0.04 1.67 1.43 1ujpA1 ARG 240 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.12 1ujpA1 ARG 240 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1ujpA1 SER 241 H -0.01 0.09 0.15 -0.55 8.46 8.15 1ujpA1 SER 241 HA -0.01 0.08 0.45 -0.75 4.49 4.25 1ujpA1 SER 241 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.98 1ujpA1 SER 241 HB3 -0.00 -0.05 0.07 -0.04 3.93 3.91 1ujpA1 LEU 242 H -0.01 0.15 0.17 -0.55 8.37 8.13 1ujpA1 LEU 242 HA -0.04 0.13 0.57 -0.75 4.35 4.26 1ujpA1 LEU 242 HB2 -0.02 0.04 0.01 -0.04 1.64 1.64 1ujpA1 LEU 242 HB3 -0.04 -0.01 -0.01 -0.04 1.64 1.54 1ujpA1 LEU 242 HG -0.01 0.02 0.04 -0.04 1.64 1.65 1ujpA1 LEU 242 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1ujpA1 LEU 242 HD23 -0.00 0.01 -0.16 -0.04 0.89 0.69 1ujpA1 ALA 243 H -0.02 0.07 -0.01 -0.55 8.40 7.90 1ujpA1 ALA 243 HA -0.22 0.13 0.34 -0.75 4.34 3.84 1ujpA1 ALA 243 HB3 0.08 0.04 0.06 -0.04 1.41 1.55 1ujpA1 PRO 244 HA -0.03 0.08 0.41 -0.51 4.44 4.40 1ujpA1 PRO 244 HB2 -0.03 0.06 -0.01 -0.04 2.28 2.26 1ujpA1 PRO 244 HB3 -0.01 0.04 0.04 -0.04 2.02 2.04 1ujpA1 PRO 244 HG2 -0.01 0.05 0.01 -0.04 2.03 2.04 1ujpA1 PRO 244 HG3 -0.00 0.06 0.01 -0.04 2.03 2.06 1ujpA1 PRO 244 HD2 -0.03 0.22 -0.42 -0.04 3.68 3.41 1ujpA1 PRO 244 HD3 -0.01 0.05 -0.00 -0.04 3.65 3.65 1ujpA1 LEU 245 H -0.08 0.27 -0.34 -0.55 8.37 7.68 1ujpA1 LEU 245 HA -0.05 0.02 0.43 -0.75 4.35 3.98 1ujpA1 LEU 245 HB2 -0.04 0.00 0.06 -0.04 1.64 1.63 1ujpA1 LEU 245 HB3 -0.07 0.18 0.12 -0.04 1.64 1.83 1ujpA1 LEU 245 HG -0.06 -0.00 -0.37 -0.04 1.64 1.16 1ujpA1 LEU 245 HD13 -0.02 -0.05 -0.02 -0.04 0.93 0.79 1ujpA1 LEU 245 HD23 -0.02 -0.03 -0.13 -0.04 0.89 0.67 1ujpA1 LEU 246 H -0.26 0.59 -0.04 -0.55 8.37 8.11 1ujpA1 LEU 246 HA -0.20 -0.02 0.38 -0.75 4.35 3.77 1ujpA1 LEU 246 HB2 -1.03 0.08 0.06 -0.04 1.64 0.72 1ujpA1 LEU 246 HB3 -0.71 0.05 0.01 -0.04 1.64 0.95 1ujpA1 LEU 246 HG -0.19 0.06 -0.00 -0.04 1.64 1.46 1ujpA1 LEU 246 HD13 -0.09 0.02 -0.08 -0.04 0.93 0.74 1ujpA1 LEU 246 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.67 1ujpA1 GLN 247 H -0.30 0.55 -0.29 -0.55 8.47 7.89 1ujpA1 GLN 247 HA 0.14 0.08 0.42 -0.75 4.36 4.25 1ujpA1 GLN 247 HB2 0.08 0.06 0.06 -0.04 2.15 2.31 1ujpA1 GLN 247 HB3 -0.01 0.07 0.13 -0.04 2.02 2.16 1ujpA1 GLN 247 HG2 0.07 -0.03 -0.03 -0.04 2.40 2.36 1ujpA1 GLN 247 HG3 0.05 -0.04 -0.17 -0.04 2.39 2.19 1ujpA1 GLN 247 HE21 0.07 0.06 -0.01 -0.04 6.97 7.04 1ujpA1 GLN 247 HE22 0.06 -0.04 -0.02 -0.04 7.69 7.65 1ujpA1 GLU 248 H -0.06 0.48 -0.15 -0.55 8.60 8.33 1ujpA1 GLU 248 HA -0.00 0.05 0.44 -0.75 4.29 4.02 1ujpA1 GLU 248 HB2 -0.03 0.21 0.20 -0.04 2.09 2.43 1ujpA1 GLU 248 HB3 -0.01 -0.30 0.05 -0.04 1.99 1.69 1ujpA1 GLU 248 HG2 -0.01 0.14 0.09 -0.04 2.34 2.52 1ujpA1 GLU 248 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.32 1ujpA1 ILE 249 H -0.05 0.47 -0.29 -0.55 8.25 7.83 1ujpA1 ILE 249 HA -0.00 -0.04 0.18 -0.75 4.18 3.57 1ujpA1 ILE 249 HB -0.04 0.14 0.06 -0.04 1.89 2.01 1ujpA1 ILE 249 HG12 -0.00 -0.13 -0.24 -0.04 1.49 1.08 1ujpA1 ILE 249 HG13 -0.03 0.12 -0.18 -0.04 1.21 1.08 1ujpA1 ILE 249 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.67 1ujpA1 ILE 249 HD13 -0.01 -0.01 -0.26 -0.04 0.88 0.55 1ujpA1 ARG 250 H 0.01 0.70 -0.12 -0.55 8.46 8.50 1ujpA1 ARG 250 HA 0.05 0.05 0.35 -0.75 4.34 4.03 1ujpA1 ARG 250 HB2 0.21 0.03 0.11 -0.04 1.90 2.22 1ujpA1 ARG 250 HB3 0.15 0.04 0.20 -0.04 1.80 2.15 1ujpA1 ARG 250 HG2 0.07 -0.01 -0.26 -0.04 1.67 1.42 1ujpA1 ARG 250 HG3 0.06 0.02 -0.01 -0.04 1.67 1.70 1ujpA1 ARG 250 HD2 0.21 -0.06 -0.02 -0.04 3.22 3.31 1ujpA1 ARG 250 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 1ujpA1 GLN 251 H 0.03 0.48 -0.26 -0.55 8.47 8.18 1ujpA1 GLN 251 HA 0.02 0.07 0.42 -0.75 4.36 4.12 1ujpA1 GLN 251 HB2 0.01 0.04 0.15 -0.04 2.15 2.31 1ujpA1 GLN 251 HB3 0.01 -0.06 0.06 -0.04 2.02 1.99 1ujpA1 GLN 251 HG2 0.03 -0.01 0.03 -0.04 2.40 2.41 1ujpA1 GLN 251 HG3 0.04 0.18 0.08 -0.04 2.39 2.64 1ujpA1 GLN 251 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.87 1ujpA1 GLN 251 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1ujpA1 GLY 252 H 0.01 0.31 -0.36 -0.55 8.43 7.84 1ujpA1 GLY 252 HA2 0.00 0.06 0.60 -0.51 4.01 4.16 1ujpA1 GLY 252 HA3 0.00 -0.06 0.37 -0.51 4.01 3.82 1ujpA1 LEU 253 H 0.01 0.39 -0.19 -0.55 8.37 8.03 1ujpA1 LEU 253 HA 0.00 0.04 0.47 -0.75 4.35 4.10 1ujpA1 LEU 253 HB2 0.02 0.11 0.06 -0.04 1.64 1.78 1ujpA1 LEU 253 HB3 0.01 0.01 0.09 -0.04 1.64 1.71 1ujpA1 LEU 253 HG 0.01 0.13 -0.11 -0.04 1.64 1.64 1ujpA1 LEU 253 HD13 0.02 0.00 -0.22 -0.04 0.93 0.68 1ujpA1 LEU 253 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 1ujpA1 GLN 254 H 0.01 0.16 -0.49 -0.55 8.47 7.61 1ujpA1 GLN 254 HA 0.01 0.09 0.62 -0.75 4.36 4.32 1ujpA1 GLN 254 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 1ujpA1 GLN 254 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1ujpA1 GLN 254 HG2 0.00 -0.15 -0.00 -0.04 2.40 2.21 1ujpA1 GLN 254 HG3 0.00 0.15 -0.09 -0.04 2.39 2.41 1ujpA1 GLN 254 HE21 0.00 0.39 0.08 -0.04 6.97 7.39 1ujpA1 GLN 254 HE22 0.00 -0.00 0.09 -0.04 7.69 7.73 1ujpA1 ARG 255 H 0.00 0.59 0.42 -0.55 8.46 8.91 1ujpA1 ARG 255 HA -0.00 -0.03 0.43 -0.75 4.34 3.98 1ujpA1 ARG 255 HB2 0.00 0.10 0.12 -0.04 1.90 2.08 1ujpA1 ARG 255 HB3 -0.00 -0.10 0.02 -0.04 1.80 1.68 1ujpA1 ARG 255 HG2 -0.00 -0.07 -0.09 -0.04 1.67 1.47 1ujpA1 ARG 255 HG3 0.00 0.11 0.04 -0.04 1.67 1.77 1ujpA1 ARG 255 HD2 0.00 -0.04 -0.12 -0.04 3.22 3.02 1ujpA1 ARG 255 HD3 -0.00 -0.13 -0.07 -0.04 3.22 2.97 1ujpA1 LEU 256 H -0.00 0.03 0.09 -0.55 8.37 7.94 1ujpA1 LEU 256 HA -0.00 0.14 0.28 -0.75 4.35 4.02 1ujpA1 LEU 256 HB2 -0.00 -0.02 0.11 -0.04 1.64 1.68 1ujpA1 LEU 256 HB3 -0.00 -0.03 0.08 -0.04 1.64 1.65 1ujpA1 LEU 256 HG -0.00 0.07 0.09 -0.04 1.64 1.75 1ujpA1 LEU 256 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.90 1ujpA1 LEU 256 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 1ujpA1 PRO 269 HA -0.00 -0.12 0.25 -0.51 4.44 4.05 1ujpA1 PRO 269 HB2 -0.00 0.05 -0.08 -0.04 2.28 2.21 1ujpA1 PRO 269 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.99 1ujpA1 PRO 269 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 1ujpA1 PRO 269 HG3 -0.00 -0.02 0.01 -0.04 2.03 1.98 1ujpA1 PRO 269 HD2 -0.00 -0.02 0.03 -0.04 3.68 3.64 1ujpA1 PRO 269 HD3 -0.00 -0.01 0.03 -0.04 3.65 3.63 1ujpA1 LEU 270 H -0.00 0.06 0.09 -0.55 8.37 7.97 1ujpA1 LEU 270 HA 0.00 0.10 0.52 -0.75 4.35 4.22 1ujpA1 LEU 270 HB2 -0.00 -0.04 0.09 -0.04 1.64 1.65 1ujpA1 LEU 270 HB3 0.00 0.11 0.02 -0.04 1.64 1.73 1ujpA1 LEU 270 HG -0.00 -0.05 0.04 -0.04 1.64 1.58 1ujpA1 LEU 270 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 1ujpA1 LEU 270 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1ujpA1 PRO 271 HA 0.00 0.16 0.35 -0.51 4.44 4.44 1ujpA1 PRO 271 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 1ujpA1 PRO 271 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 1ujpA1 PRO 271 HG2 0.00 0.01 0.07 -0.04 2.03 2.08 1ujpA1 PRO 271 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1ujpA1 PRO 271 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 1ujpA1 PRO 271 HD3 0.00 0.20 0.18 -0.04 3.65 3.99