============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 1 1.000 1.326 -3.264 13.874 -99.200 -91.000 PHE 4 1.000 1.602 -0.051 17.670 -99.200 -91.000 TRP 5 1.040 -4.694 -2.511 24.128 -99.200 -91.000 TRP6 5 1.020 -5.429 -3.724 26.014 -99.200 -91.000 PHE 6 1.000 2.630 4.868 25.785 -99.200 -91.000 TRP 10 1.040 1.154 5.623 40.843 -99.200 -91.000 TRP6 10 1.020 1.980 7.728 40.159 -99.200 -91.000 PHE 17 1.000 -0.811 -4.853 43.634 -99.200 -91.000 PHE 31 1.000 -0.012 6.823 35.650 -99.200 -91.000 HIS 34 0.900 4.023 -3.674 31.680 -99.200 -91.000 TRP 37 1.040 2.169 -4.489 26.172 -99.200 -91.000 TRP6 37 1.020 0.727 -4.875 28.002 -99.200 -91.000 PHE 53 1.000 16.931 -4.656 23.687 -99.200 -91.000 HIS 60 0.900 17.980 6.270 18.513 -99.200 -91.000 TRP 69 1.040 9.902 0.730 28.826 -99.200 -91.000 TRP6 69 1.020 9.309 0.476 26.557 -99.200 -91.000 PHE 80 1.000 9.736 -3.109 31.881 -99.200 -91.000 TRP 81 1.040 14.236 -0.121 28.359 -99.200 -91.000 TRP6 81 1.020 16.326 0.979 28.416 -99.200 -91.000 HIS 83 0.900 9.261 -9.723 29.144 -99.200 -91.000 TRP 85 1.040 12.720 -6.254 19.961 -99.200 -91.000 TRP6 85 1.020 11.592 -4.902 18.386 -99.200 -91.000 HIS 88 0.900 3.996 -7.214 25.059 -99.200 -91.000 PHE 96 1.000 5.343 1.697 13.801 -99.200 -91.000 TYR 101 0.840 8.064 -1.606 20.652 -99.200 -91.000 PHE 102 1.000 12.604 -0.339 22.953 -99.200 -91.000 TYR 112 0.840 -2.893 9.006 27.286 -99.200 -91.000 HIS 121 0.900 -10.874 17.210 35.287 -99.200 -91.000 PHE 138 1.000 -12.055 13.371 36.270 -99.200 -91.000 PHE 143 1.000 -4.226 12.630 27.215 -99.200 -91.000 PHE 146 1.000 -14.851 6.945 26.775 -99.200 -91.000 TYR 161 0.840 -4.073 -0.979 46.433 -99.200 -91.000 PHE 169 1.000 -1.351 6.253 20.858 -99.200 -91.000 PHE 188 1.000 -9.482 2.975 39.518 -99.200 -91.000 PHE 190 1.000 -3.656 7.169 40.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ucdA1 PHE 1 HA -0.08 -0.05 0.29 -0.75 4.62 4.03 1ucdA1 PHE 1 HB2 -0.19 -0.01 0.18 -0.04 3.15 3.10 1ucdA1 PHE 1 HB3 -0.10 0.11 0.09 -0.04 3.06 3.11 1ucdA1 PHE 1 HD2 -0.27 0.03 -0.01 -0.04 7.28 6.99 1ucdA1 PHE 1 HE2 -0.08 -0.03 -0.00 -0.04 7.38 7.23 1ucdA1 PHE 1 HZ 0.49 0.04 -0.00 -0.04 7.32 7.81 1ucdA1 ASP 2 H 0.03 0.50 0.41 -0.55 8.40 8.80 1ucdA1 ASP 2 HA -0.18 0.24 1.07 -0.75 4.63 5.00 1ucdA1 ASP 2 HB2 -0.01 -0.04 0.15 -0.04 2.71 2.77 1ucdA1 ASP 2 HB3 -0.06 0.07 0.04 -0.04 2.70 2.71 1ucdA1 SER 3 H 0.09 0.36 0.26 -0.55 8.46 8.62 1ucdA1 SER 3 HA 0.16 0.05 0.31 -0.75 4.49 4.25 1ucdA1 SER 3 HB2 0.22 0.22 0.17 -0.04 3.95 4.51 1ucdA1 SER 3 HB3 0.12 0.04 -0.17 -0.04 3.93 3.88 1ucdA1 PHE 4 H 0.41 0.75 0.28 -0.55 8.34 9.23 1ucdA1 PHE 4 HA 0.19 0.25 0.91 -0.75 4.62 5.22 1ucdA1 PHE 4 HB2 0.20 -0.04 -0.09 -0.04 3.15 3.18 1ucdA1 PHE 4 HB3 0.11 -0.01 -0.30 -0.04 3.06 2.82 1ucdA1 PHE 4 HD2 0.07 0.03 -0.34 -0.04 7.28 7.00 1ucdA1 PHE 4 HE2 -0.04 0.07 -0.18 -0.04 7.38 7.19 1ucdA1 PHE 4 HZ -0.46 0.02 -0.10 -0.04 7.32 6.75 1ucdA1 TRP 5 H 0.48 0.59 0.14 -0.55 7.97 8.63 1ucdA1 TRP 5 HA 0.03 0.15 0.80 -0.75 4.62 4.84 1ucdA1 TRP 5 HB2 0.15 0.09 0.16 -0.04 3.23 3.58 1ucdA1 TRP 5 HB3 -0.19 -0.03 -0.06 -0.04 3.23 2.91 1ucdA1 TRP 5 HD1 0.09 0.06 -0.52 -0.04 7.22 6.81 1ucdA1 TRP 5 HE1 0.05 -0.03 -0.14 -0.04 10.20 10.04 1ucdA1 TRP 5 HE3 0.13 -0.02 -0.11 -0.04 7.59 7.55 1ucdA1 TRP 5 HZ2 0.04 -0.04 -0.06 -0.04 7.44 7.34 1ucdA1 TRP 5 HZ3 0.17 -0.01 -0.12 -0.04 7.13 7.13 1ucdA1 TRP 5 HH2 0.06 0.01 -0.10 -0.04 7.19 7.12 1ucdA1 PHE 6 H 0.14 0.86 0.20 -0.55 8.34 8.98 1ucdA1 PHE 6 HA -0.33 0.08 0.89 -0.75 4.62 4.51 1ucdA1 PHE 6 HB2 -0.16 -0.02 0.01 -0.04 3.15 2.94 1ucdA1 PHE 6 HB3 -0.09 0.07 0.26 -0.04 3.06 3.26 1ucdA1 PHE 6 HD2 -0.38 -0.03 -0.04 -0.04 7.28 6.78 1ucdA1 PHE 6 HE2 -0.31 0.02 -0.16 -0.04 7.38 6.88 1ucdA1 PHE 6 HZ -0.21 0.01 -0.08 -0.04 7.32 7.00 1ucdA1 VAL 7 H -0.81 0.74 0.34 -0.55 8.24 7.96 1ucdA1 VAL 7 HA -0.61 0.18 0.90 -0.75 4.13 3.85 1ucdA1 VAL 7 HB -1.22 -0.10 0.17 -0.04 2.12 0.94 1ucdA1 VAL 7 HG13 -0.42 -0.01 -0.21 -0.04 0.97 0.29 1ucdA1 VAL 7 HG23 -1.43 0.03 -0.19 -0.04 0.95 -0.68 1ucdA1 GLN 8 H -0.45 0.68 0.44 -0.55 8.47 8.60 1ucdA1 GLN 8 HA -0.30 0.17 1.14 -0.75 4.36 4.61 1ucdA1 GLN 8 HB2 -0.23 -0.01 0.19 -0.04 2.15 2.06 1ucdA1 GLN 8 HB3 0.12 0.01 0.05 -0.04 2.02 2.16 1ucdA1 GLN 8 HG2 -0.48 0.01 -0.19 -0.04 2.40 1.70 1ucdA1 GLN 8 HG3 -0.91 -0.01 -0.16 -0.04 2.39 1.26 1ucdA1 GLN 8 HE21 0.27 0.36 0.12 -0.04 6.97 7.68 1ucdA1 GLN 8 HE22 -0.02 -0.04 -0.04 -0.04 7.69 7.55 1ucdA1 GLN 9 H 0.11 0.78 0.41 -0.55 8.47 9.23 1ucdA1 GLN 9 HA 0.22 0.28 1.22 -0.75 4.36 5.33 1ucdA1 GLN 9 HB2 0.09 0.02 0.01 -0.04 2.15 2.23 1ucdA1 GLN 9 HB3 0.12 -0.06 -0.11 -0.04 2.02 1.93 1ucdA1 GLN 9 HG2 0.09 0.11 -0.12 -0.04 2.40 2.44 1ucdA1 GLN 9 HG3 0.04 -0.03 -0.18 -0.04 2.39 2.18 1ucdA1 GLN 9 HE21 -0.00 -0.13 0.01 -0.04 6.97 6.82 1ucdA1 GLN 9 HE22 0.19 0.18 -0.13 -0.04 7.69 7.90 1ucdA1 TRP 10 H 0.27 0.67 0.25 -0.55 7.97 8.61 1ucdA1 TRP 10 HA -0.55 0.17 0.75 -0.75 4.62 4.24 1ucdA1 TRP 10 HB2 -0.40 -0.00 -0.01 -0.04 3.23 2.78 1ucdA1 TRP 10 HB3 0.01 0.01 0.22 -0.04 3.23 3.43 1ucdA1 TRP 10 HD1 0.11 -0.04 0.03 -0.04 7.22 7.27 1ucdA1 TRP 10 HE1 -0.08 0.00 -0.05 -0.04 10.20 10.03 1ucdA1 TRP 10 HE3 -1.44 0.00 -0.11 -0.04 7.59 6.01 1ucdA1 TRP 10 HZ2 -0.12 0.03 -0.04 -0.04 7.44 7.28 1ucdA1 TRP 10 HZ3 -0.07 -0.14 -0.22 -0.04 7.13 6.66 1ucdA1 TRP 10 HH2 -0.04 0.13 -0.21 -0.04 7.19 7.04 1ucdA1 PRO 11 HA -0.17 -0.09 0.36 -0.51 4.44 4.03 1ucdA1 PRO 11 HB2 -0.45 0.39 0.31 -0.04 2.28 2.49 1ucdA1 PRO 11 HB3 -0.21 -0.19 0.19 -0.04 2.02 1.78 1ucdA1 PRO 11 HG2 -0.25 0.15 0.21 -0.04 2.03 2.11 1ucdA1 PRO 11 HG3 -0.13 -0.08 0.12 -0.04 2.03 1.90 1ucdA1 PRO 11 HD2 -0.98 0.13 0.29 -0.04 3.68 3.08 1ucdA1 PRO 11 HD3 -0.24 0.32 0.51 -0.04 3.65 4.20 1ucdA1 PRO 12 HA -0.18 0.05 0.22 -0.51 4.44 4.01 1ucdA1 PRO 12 HB2 -0.05 -0.07 -0.04 -0.04 2.28 2.07 1ucdA1 PRO 12 HB3 -0.10 0.07 0.01 -0.04 2.02 1.96 1ucdA1 PRO 12 HG2 -0.61 -0.04 -0.08 -0.04 2.03 1.26 1ucdA1 PRO 12 HG3 -0.42 0.17 -0.11 -0.04 2.03 1.63 1ucdA1 PRO 12 HD2 -2.62 -0.07 -0.09 -0.04 3.68 0.85 1ucdA1 PRO 12 HD3 -1.10 0.47 0.22 -0.04 3.65 3.20 1ucdA1 ALA 13 H 0.05 0.21 -0.23 -0.55 8.40 7.88 1ucdA1 ALA 13 HA 0.15 0.04 0.41 -0.75 4.34 4.18 1ucdA1 ALA 13 HB3 0.50 0.00 0.12 -0.04 1.41 1.99 1ucdA1 VAL 14 H 0.07 0.53 -0.06 -0.55 8.24 8.23 1ucdA1 VAL 14 HA 0.15 0.01 0.34 -0.75 4.13 3.87 1ucdA1 VAL 14 HB -0.03 0.08 0.04 -0.04 2.12 2.17 1ucdA1 VAL 14 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 1ucdA1 VAL 14 HG23 0.05 0.03 -0.04 -0.04 0.95 0.94 1ucdA1 CYS 15 H -0.03 0.63 -0.24 -0.55 8.50 8.31 1ucdA1 CYS 15 HA -0.01 0.02 0.47 -0.75 4.58 4.31 1ucdA1 CYS 15 HB2 -0.08 0.14 -0.04 -0.04 2.97 2.95 1ucdA1 CYS 15 HB3 -0.06 0.03 0.01 -0.04 2.97 2.91 1ucdA1 SER 16 H -0.01 0.33 -0.47 -0.55 8.46 7.76 1ucdA1 SER 16 HA -0.14 0.05 0.35 -0.75 4.49 4.00 1ucdA1 SER 16 HB2 -0.34 -0.11 0.07 -0.04 3.95 3.54 1ucdA1 SER 16 HB3 -0.14 0.10 0.12 -0.04 3.93 3.97 1ucdA1 PHE 17 H 0.15 0.33 -0.57 -0.55 8.34 7.70 1ucdA1 PHE 17 HA -0.08 0.06 0.59 -0.75 4.62 4.44 1ucdA1 PHE 17 HB2 -0.04 0.19 0.05 -0.04 3.15 3.31 1ucdA1 PHE 17 HB3 -0.03 -0.09 0.07 -0.04 3.06 2.98 1ucdA1 PHE 17 HD2 -0.03 0.14 0.01 -0.04 7.28 7.36 1ucdA1 PHE 17 HE2 0.03 -0.03 -0.44 -0.04 7.38 6.90 1ucdA1 PHE 17 HZ 0.16 0.15 -0.15 -0.04 7.32 7.44 1ucdA1 GLN 18 H 0.02 0.48 -0.39 -0.55 8.47 8.03 1ucdA1 GLN 18 HA 0.02 -0.01 0.69 -0.75 4.36 4.31 1ucdA1 GLN 18 HB2 -0.02 0.17 0.23 -0.04 2.15 2.50 1ucdA1 GLN 18 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 1ucdA1 GLN 18 HG2 0.02 0.02 0.05 -0.04 2.40 2.45 1ucdA1 GLN 18 HG3 -0.02 -0.01 0.06 -0.04 2.39 2.37 1ucdA1 GLN 18 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.83 1ucdA1 GLN 18 HE22 0.03 0.06 -0.10 -0.04 7.69 7.65 1ucdA1 LYS 19 H -0.00 0.19 0.06 -0.55 8.42 8.12 1ucdA1 LYS 19 HA -0.04 0.15 0.36 -0.75 4.32 4.03 1ucdA1 LYS 19 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.83 1ucdA1 LYS 19 HB3 -0.02 -0.04 0.11 -0.04 1.79 1.79 1ucdA1 LYS 19 HG2 -0.01 0.14 0.02 -0.04 1.46 1.57 1ucdA1 LYS 19 HG3 -0.01 -0.08 0.04 -0.04 1.46 1.36 1ucdA1 LYS 19 HD2 -0.06 -0.07 0.01 -0.04 1.69 1.54 1ucdA1 LYS 19 HD3 -0.08 0.14 -0.20 -0.04 1.68 1.49 1ucdA1 LYS 19 HE2 -0.13 0.04 0.04 -0.04 2.99 2.90 1ucdA1 LYS 19 HE3 -0.07 -0.14 0.03 -0.04 2.99 2.76 1ucdA1 SER 20 H -0.01 0.17 -0.31 -0.55 8.46 7.75 1ucdA1 SER 20 HA -0.02 0.14 0.70 -0.75 4.49 4.56 1ucdA1 SER 20 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.90 1ucdA1 SER 20 HB3 -0.01 0.04 -0.17 -0.04 3.93 3.75 1ucdA1 GLY 21 H -0.02 0.05 0.09 -0.55 8.43 8.00 1ucdA1 GLY 21 HA2 -0.02 -0.07 0.37 -0.51 4.01 3.78 1ucdA1 GLY 21 HA3 -0.02 0.14 0.51 -0.51 4.01 4.12 1ucdA1 SER 22 H -0.03 0.02 0.16 -0.55 8.46 8.06 1ucdA1 SER 22 HA -0.03 0.09 0.45 -0.75 4.49 4.24 1ucdA1 SER 22 HB2 -0.03 -0.02 0.03 -0.04 3.95 3.88 1ucdA1 SER 22 HB3 -0.03 -0.02 0.10 -0.04 3.93 3.94 1ucdA1 CYS 23 H -0.04 0.11 -0.02 -0.55 8.50 8.00 1ucdA1 CYS 23 HA -0.06 0.26 0.58 -0.75 4.58 4.61 1ucdA1 CYS 23 HB2 -0.04 0.21 -0.31 -0.04 2.97 2.78 1ucdA1 CYS 23 HB3 -0.05 -0.09 0.16 -0.04 2.97 2.95 1ucdA1 PRO 24 HA -0.05 0.01 0.36 -0.51 4.44 4.26 1ucdA1 PRO 24 HB2 -0.05 0.10 -0.07 -0.04 2.28 2.22 1ucdA1 PRO 24 HB3 -0.04 0.02 -0.01 -0.04 2.02 1.95 1ucdA1 PRO 24 HG2 -0.05 -0.02 -0.33 -0.04 2.03 1.59 1ucdA1 PRO 24 HG3 -0.04 -0.01 -0.07 -0.04 2.03 1.86 1ucdA1 PRO 24 HD2 -0.07 0.17 -0.54 -0.04 3.68 3.20 1ucdA1 PRO 24 HD3 -0.05 0.13 -0.21 -0.04 3.65 3.48 1ucdA1 GLY 25 H -0.09 0.63 -0.20 -0.55 8.43 8.23 1ucdA1 GLY 25 HA2 -0.14 0.04 0.35 -0.51 4.01 3.76 1ucdA1 GLY 25 HA3 -0.13 0.08 0.22 -0.51 4.01 3.66 1ucdA1 SER 26 H -0.09 0.54 -0.32 -0.55 8.46 8.04 1ucdA1 SER 26 HA -0.12 0.01 0.33 -0.75 4.49 3.96 1ucdA1 SER 26 HB2 -0.06 0.05 0.07 -0.04 3.95 3.97 1ucdA1 SER 26 HB3 -0.06 -0.04 0.00 -0.04 3.93 3.79 1ucdA1 GLY 27 H -0.09 0.42 -0.33 -0.55 8.43 7.88 1ucdA1 GLY 27 HA2 -0.07 0.16 0.78 -0.51 4.01 4.37 1ucdA1 GLY 27 HA3 -0.06 -0.05 0.30 -0.51 4.01 3.69 1ucdA1 LEU 28 H -0.19 0.50 -0.36 -0.55 8.37 7.77 1ucdA1 LEU 28 HA -0.11 0.14 0.96 -0.75 4.35 4.58 1ucdA1 LEU 28 HB2 -0.10 0.01 -0.06 -0.04 1.64 1.46 1ucdA1 LEU 28 HB3 -0.20 -0.02 0.24 -0.04 1.64 1.61 1ucdA1 LEU 28 HG -0.11 0.02 -0.06 -0.04 1.64 1.44 1ucdA1 LEU 28 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 1ucdA1 LEU 28 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.80 1ucdA1 ARG 29 H -0.11 0.23 -0.02 -0.55 8.46 8.00 1ucdA1 ARG 29 HA -0.66 0.10 0.54 -0.75 4.34 3.57 1ucdA1 ARG 29 HB2 0.04 -0.00 0.19 -0.04 1.90 2.09 1ucdA1 ARG 29 HB3 0.21 -0.01 0.15 -0.04 1.80 2.11 1ucdA1 ARG 29 HG2 -0.07 0.02 -0.13 -0.04 1.67 1.45 1ucdA1 ARG 29 HG3 0.03 -0.00 0.00 -0.04 1.67 1.66 1ucdA1 ARG 29 HD2 -0.11 0.02 -0.13 -0.04 3.22 2.95 1ucdA1 ARG 29 HD3 0.01 0.05 -0.07 -0.04 3.22 3.16 1ucdA1 THR 30 H -0.47 0.62 -0.12 -0.55 8.28 7.77 1ucdA1 THR 30 HA 0.38 0.00 0.63 -0.75 4.39 4.66 1ucdA1 THR 30 HB 0.10 0.02 -0.18 -0.04 4.32 4.22 1ucdA1 THR 30 HG23 0.02 0.00 -0.18 -0.04 1.22 1.02 1ucdA1 PHE 31 H 0.61 -0.01 0.19 -0.55 8.34 8.58 1ucdA1 PHE 31 HA 0.34 0.21 0.72 -0.75 4.62 5.13 1ucdA1 PHE 31 HB2 0.23 -0.13 0.22 -0.04 3.15 3.43 1ucdA1 PHE 31 HB3 0.14 0.08 0.01 -0.04 3.06 3.25 1ucdA1 PHE 31 HD2 0.23 -0.04 -0.17 -0.04 7.28 7.26 1ucdA1 PHE 31 HE2 0.08 -0.01 -0.20 -0.04 7.38 7.22 1ucdA1 PHE 31 HZ -0.34 0.01 -0.16 -0.04 7.32 6.78 1ucdA1 THR 32 H 0.17 0.51 0.49 -0.55 8.28 8.90 1ucdA1 THR 32 HA 0.12 0.25 1.02 -0.75 4.39 5.02 1ucdA1 THR 32 HB 0.16 0.09 0.08 -0.04 4.32 4.61 1ucdA1 THR 32 HG23 0.07 0.05 -0.13 -0.04 1.22 1.17 1ucdA1 ILE 33 H -0.02 0.86 0.45 -0.55 8.25 8.99 1ucdA1 ILE 33 HA -0.45 0.06 0.68 -0.75 4.18 3.71 1ucdA1 ILE 33 HB -0.93 -0.02 0.10 -0.04 1.89 1.00 1ucdA1 ILE 33 HG12 -0.10 -0.00 -0.06 -0.04 1.49 1.29 1ucdA1 ILE 33 HG13 -0.05 0.11 0.06 -0.04 1.21 1.30 1ucdA1 ILE 33 HG23 -1.63 -0.01 -0.33 -0.04 0.93 -1.09 1ucdA1 ILE 33 HD13 0.01 -0.04 -0.25 -0.04 0.88 0.56 1ucdA1 HIS 34 H -0.33 0.75 0.52 -0.55 8.41 8.79 1ucdA1 HIS 34 HA 0.37 0.09 0.76 -0.75 4.63 5.10 1ucdA1 HIS 34 HB2 0.06 -0.04 -0.06 -0.04 3.26 3.18 1ucdA1 HIS 34 HB3 -0.21 0.04 0.07 -0.04 3.20 3.06 1ucdA1 HIS 34 HD2 0.71 0.01 -0.11 -0.04 6.97 7.54 1ucdA1 HIS 34 HE1 0.45 -0.01 -0.09 -0.04 7.75 8.06 1ucdA1 GLY 35 H -0.56 0.46 0.35 -0.55 8.43 8.14 1ucdA1 GLY 35 HA2 -0.28 0.07 0.36 -0.51 4.01 3.66 1ucdA1 GLY 35 HA3 0.18 0.05 0.31 -0.51 4.01 4.05 1ucdA1 LEU 36 H 0.19 0.23 0.10 -0.55 8.37 8.35 1ucdA1 LEU 36 HA -0.15 0.18 0.91 -0.75 4.35 4.55 1ucdA1 LEU 36 HB2 -0.34 -0.01 -0.02 -0.04 1.64 1.23 1ucdA1 LEU 36 HB3 -0.33 -0.03 0.14 -0.04 1.64 1.38 1ucdA1 LEU 36 HG -0.09 0.01 -0.24 -0.04 1.64 1.27 1ucdA1 LEU 36 HD13 -0.33 0.02 -0.18 -0.04 0.93 0.40 1ucdA1 LEU 36 HD23 -0.96 -0.00 -0.08 -0.04 0.89 -0.19 1ucdA1 TRP 37 H 0.08 0.79 0.24 -0.55 7.97 8.53 1ucdA1 TRP 37 HA -0.00 0.28 1.02 -0.75 4.62 5.16 1ucdA1 TRP 37 HB2 -0.03 -0.09 0.15 -0.04 3.23 3.22 1ucdA1 TRP 37 HB3 -0.14 0.10 -0.02 -0.04 3.23 3.14 1ucdA1 TRP 37 HD1 -0.59 0.09 -0.66 -0.04 7.22 6.02 1ucdA1 TRP 37 HE1 -0.53 0.01 -0.19 -0.04 10.20 9.44 1ucdA1 TRP 37 HE3 -0.01 -0.01 -0.08 -0.04 7.59 7.45 1ucdA1 TRP 37 HZ2 -1.09 0.00 -0.14 -0.04 7.44 6.17 1ucdA1 TRP 37 HZ3 0.18 -0.01 -0.10 -0.04 7.13 7.16 1ucdA1 TRP 37 HH2 -0.01 -0.01 -0.11 -0.04 7.19 7.02 1ucdA1 PRO 38 HA -0.20 0.13 0.61 -0.51 4.44 4.47 1ucdA1 PRO 38 HB2 -0.12 0.03 0.05 -0.04 2.28 2.19 1ucdA1 PRO 38 HB3 -0.53 0.08 0.02 -0.04 2.02 1.55 1ucdA1 PRO 38 HG2 -0.16 0.05 -0.06 -0.04 2.03 1.82 1ucdA1 PRO 38 HG3 0.01 -0.03 -0.05 -0.04 2.03 1.91 1ucdA1 PRO 38 HD2 0.12 0.20 0.32 -0.04 3.68 4.27 1ucdA1 PRO 38 HD3 0.32 0.30 0.18 -0.04 3.65 4.41 1ucdA1 GLN 39 H -0.03 0.68 0.44 -0.55 8.47 9.02 1ucdA1 GLN 39 HA -0.11 0.25 0.99 -0.75 4.36 4.73 1ucdA1 GLN 39 HB2 0.02 -0.13 -0.16 -0.04 2.15 1.85 1ucdA1 GLN 39 HB3 -0.11 -0.09 -0.15 -0.04 2.02 1.63 1ucdA1 GLN 39 HG2 -0.03 0.12 -0.35 -0.04 2.40 2.11 1ucdA1 GLN 39 HG3 -0.08 -0.05 -0.34 -0.04 2.39 1.87 1ucdA1 GLN 39 HE21 -0.50 -0.08 -0.17 -0.04 6.97 6.18 1ucdA1 GLN 39 HE22 -0.10 0.37 -0.28 -0.04 7.69 7.64 1ucdA1 GLN 40 H -0.06 0.77 0.22 -0.55 8.47 8.85 1ucdA1 GLN 40 HA -0.00 -0.03 0.77 -0.75 4.36 4.34 1ucdA1 GLN 40 HB2 0.01 0.11 -0.13 -0.04 2.15 2.09 1ucdA1 GLN 40 HB3 -0.03 0.05 0.03 -0.04 2.02 2.03 1ucdA1 GLN 40 HG2 -0.01 0.03 -0.04 -0.04 2.40 2.34 1ucdA1 GLN 40 HG3 -0.02 -0.02 -0.19 -0.04 2.39 2.12 1ucdA1 GLN 40 HE21 -0.04 0.05 -0.03 -0.04 6.97 6.91 1ucdA1 GLN 40 HE22 -0.02 -0.06 0.00 -0.04 7.69 7.57 1ucdA1 SER 41 H -0.00 0.15 0.09 -0.55 8.46 8.15 1ucdA1 SER 41 HA 0.01 0.03 0.33 -0.75 4.49 4.10 1ucdA1 SER 41 HB2 -0.01 0.15 -0.12 -0.04 3.95 3.93 1ucdA1 SER 41 HB3 -0.00 0.02 0.16 -0.04 3.93 4.07 1ucdA1 GLY 42 H 0.02 0.01 -0.22 -0.55 8.43 7.70 1ucdA1 GLY 42 HA2 0.05 -0.03 0.20 -0.51 4.01 3.73 1ucdA1 GLY 42 HA3 0.03 0.10 0.40 -0.51 4.01 4.03 1ucdA1 THR 43 H -0.06 0.21 -0.34 -0.55 8.28 7.54 1ucdA1 THR 43 HA -0.15 0.14 0.81 -0.75 4.39 4.43 1ucdA1 THR 43 HB -0.06 0.05 -0.18 -0.04 4.32 4.09 1ucdA1 THR 43 HG23 -0.06 0.12 -0.11 -0.04 1.22 1.12 1ucdA1 SER 44 H -0.23 0.12 0.10 -0.55 8.46 7.90 1ucdA1 SER 44 HA -0.23 0.16 0.60 -0.75 4.49 4.27 1ucdA1 SER 44 HB2 -0.36 -0.06 0.03 -0.04 3.95 3.53 1ucdA1 SER 44 HB3 -0.23 -0.04 0.06 -0.04 3.93 3.68 1ucdA1 LEU 45 H -0.09 0.69 0.28 -0.55 8.37 8.71 1ucdA1 LEU 45 HA -0.10 0.07 0.74 -0.75 4.35 4.31 1ucdA1 LEU 45 HB2 -0.06 0.03 0.05 -0.04 1.64 1.62 1ucdA1 LEU 45 HB3 -0.07 0.01 -0.02 -0.04 1.64 1.52 1ucdA1 LEU 45 HG -0.04 -0.09 -0.25 -0.04 1.64 1.22 1ucdA1 LEU 45 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 1ucdA1 LEU 45 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 1ucdA1 THR 46 H -0.14 0.19 0.16 -0.55 8.28 7.95 1ucdA1 THR 46 HA -0.27 0.42 1.20 -0.75 4.39 4.99 1ucdA1 THR 46 HB -0.35 -0.04 0.12 -0.04 4.32 4.01 1ucdA1 THR 46 HG23 -0.34 -0.01 -0.30 -0.04 1.22 0.53 1ucdA1 ASN 47 H -0.31 0.55 0.36 -0.55 8.53 8.58 1ucdA1 ASN 47 HA -0.21 0.19 0.40 -0.75 4.76 4.39 1ucdA1 ASN 47 HB2 -0.13 0.08 -0.07 -0.04 2.88 2.73 1ucdA1 ASN 47 HB3 -0.11 -0.03 0.15 -0.04 2.79 2.76 1ucdA1 ASN 47 HD21 -0.14 -0.03 -0.03 -0.04 7.03 6.79 1ucdA1 ASN 47 HD22 -0.13 0.03 -0.12 -0.04 7.74 7.49 1ucdA1 CYS 48 H -0.21 0.03 -0.26 -0.55 8.50 7.51 1ucdA1 CYS 48 HA -0.09 0.15 0.49 -0.75 4.58 4.37 1ucdA1 CYS 48 HB2 -0.17 -0.14 -0.51 -0.04 2.97 2.12 1ucdA1 CYS 48 HB3 -0.08 0.11 -0.13 -0.04 2.97 2.82 1ucdA1 PRO 49 HA -0.03 0.02 0.48 -0.51 4.44 4.40 1ucdA1 PRO 49 HB2 -0.01 -0.01 0.11 -0.04 2.28 2.33 1ucdA1 PRO 49 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.05 1ucdA1 PRO 49 HG2 -0.02 -0.00 0.09 -0.04 2.03 2.06 1ucdA1 PRO 49 HG3 -0.03 0.06 0.07 -0.04 2.03 2.09 1ucdA1 PRO 49 HD2 -0.04 0.07 0.19 -0.04 3.68 3.86 1ucdA1 PRO 49 HD3 -0.05 0.19 0.23 -0.04 3.65 3.98 1ucdA1 GLY 50 H -0.00 0.23 0.20 -0.55 8.43 8.31 1ucdA1 GLY 50 HA2 0.05 0.10 0.50 -0.51 4.01 4.14 1ucdA1 GLY 50 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 1ucdA1 SER 51 H 0.27 0.09 0.12 -0.55 8.46 8.39 1ucdA1 SER 51 HA 0.14 0.11 0.49 -0.75 4.49 4.47 1ucdA1 SER 51 HB2 0.34 -0.08 0.08 -0.04 3.95 4.24 1ucdA1 SER 51 HB3 0.12 0.06 0.08 -0.04 3.93 4.15 1ucdA1 PRO 52 HA 0.26 0.07 0.48 -0.51 4.44 4.73 1ucdA1 PRO 52 HB2 0.09 0.01 -0.01 -0.04 2.28 2.33 1ucdA1 PRO 52 HB3 0.13 0.01 0.12 -0.04 2.02 2.24 1ucdA1 PRO 52 HG2 0.07 0.01 0.09 -0.04 2.03 2.15 1ucdA1 PRO 52 HG3 0.09 0.10 0.09 -0.04 2.03 2.27 1ucdA1 PRO 52 HD2 0.08 0.03 0.20 -0.04 3.68 3.95 1ucdA1 PRO 52 HD3 0.10 0.18 0.26 -0.04 3.65 4.14 1ucdA1 PHE 53 H 0.44 0.10 0.15 -0.55 8.34 8.49 1ucdA1 PHE 53 HA -0.20 0.04 0.40 -0.75 4.62 4.11 1ucdA1 PHE 53 HB2 0.39 0.10 0.17 -0.04 3.15 3.77 1ucdA1 PHE 53 HB3 0.15 -0.01 0.14 -0.04 3.06 3.30 1ucdA1 PHE 53 HD2 0.04 0.03 -0.09 -0.04 7.28 7.22 1ucdA1 PHE 53 HE2 -0.16 0.00 -0.13 -0.04 7.38 7.05 1ucdA1 PHE 53 HZ 0.02 0.01 -0.11 -0.04 7.32 7.20 1ucdA1 ASP 54 H -0.91 0.18 0.09 -0.55 8.40 7.21 1ucdA1 ASP 54 HA -0.31 0.18 0.86 -0.75 4.63 4.61 1ucdA1 ASP 54 HB2 -0.20 0.22 -0.07 -0.04 2.71 2.61 1ucdA1 ASP 54 HB3 -0.35 -0.06 0.18 -0.04 2.70 2.43 1ucdA1 ILE 55 H -0.35 0.27 0.04 -0.55 8.25 7.66 1ucdA1 ILE 55 HA -0.49 0.09 0.31 -0.75 4.18 3.33 1ucdA1 ILE 55 HB 0.14 0.04 0.07 -0.04 1.89 2.11 1ucdA1 ILE 55 HG12 0.12 0.04 -0.02 -0.04 1.49 1.58 1ucdA1 ILE 55 HG13 0.03 -0.01 -0.12 -0.04 1.21 1.06 1ucdA1 ILE 55 HG23 -0.03 0.02 -0.03 -0.04 0.93 0.86 1ucdA1 ILE 55 HD13 0.34 -0.00 0.01 -0.04 0.88 1.18 1ucdA1 THR 56 H -0.18 0.12 -0.27 -0.55 8.28 7.40 1ucdA1 THR 56 HA -0.08 0.09 0.38 -0.75 4.39 4.02 1ucdA1 THR 56 HB -0.06 0.05 0.08 -0.04 4.32 4.34 1ucdA1 THR 56 HG23 -0.06 0.01 0.03 -0.04 1.22 1.15 1ucdA1 LYS 57 H -0.27 0.40 -0.36 -0.55 8.42 7.64 1ucdA1 LYS 57 HA -0.10 0.12 0.48 -0.75 4.32 4.06 1ucdA1 LYS 57 HB2 -0.34 0.16 0.08 -0.04 1.87 1.73 1ucdA1 LYS 57 HB3 -0.16 -0.12 0.10 -0.04 1.79 1.57 1ucdA1 LYS 57 HG2 -0.14 0.03 0.02 -0.04 1.46 1.34 1ucdA1 LYS 57 HG3 -0.22 -0.04 0.04 -0.04 1.46 1.20 1ucdA1 LYS 57 HD2 -0.31 0.02 0.08 -0.04 1.69 1.44 1ucdA1 LYS 57 HD3 -0.18 -0.12 0.07 -0.04 1.68 1.41 1ucdA1 LYS 57 HE2 -0.09 0.02 0.04 -0.04 2.99 2.91 1ucdA1 LYS 57 HE3 -0.10 0.02 0.02 -0.04 2.99 2.89 1ucdA1 ILE 58 H -0.21 0.41 -0.39 -0.55 8.25 7.50 1ucdA1 ILE 58 HA -0.13 0.24 0.99 -0.75 4.18 4.54 1ucdA1 ILE 58 HB -0.54 -0.05 0.10 -0.04 1.89 1.36 1ucdA1 ILE 58 HG12 -0.44 0.01 -0.03 -0.04 1.49 0.98 1ucdA1 ILE 58 HG13 -0.31 0.05 -0.11 -0.04 1.21 0.79 1ucdA1 ILE 58 HG23 -0.45 0.01 -0.24 -0.04 0.93 0.20 1ucdA1 ILE 58 HD13 -0.91 -0.00 -0.08 -0.04 0.88 -0.15 1ucdA1 SER 59 H -0.02 0.38 -0.13 -0.55 8.46 8.14 1ucdA1 SER 59 HA -0.04 0.06 0.47 -0.75 4.49 4.22 1ucdA1 SER 59 HB2 0.00 0.01 0.08 -0.04 3.95 4.01 1ucdA1 SER 59 HB3 -0.02 0.02 0.15 -0.04 3.93 4.04 1ucdA1 HIS 60 H 0.28 0.15 -0.27 -0.55 8.41 8.02 1ucdA1 HIS 60 HA -0.03 0.12 0.40 -0.75 4.63 4.36 1ucdA1 HIS 60 HB2 -0.03 0.05 0.09 -0.04 3.26 3.33 1ucdA1 HIS 60 HB3 -0.04 0.01 0.06 -0.04 3.20 3.18 1ucdA1 HIS 60 HD2 -0.02 0.02 -0.10 -0.04 6.97 6.83 1ucdA1 HIS 60 HE1 -0.07 0.19 0.18 -0.04 7.75 8.01 1ucdA1 LEU 61 H -0.42 0.33 -0.56 -0.55 8.37 7.17 1ucdA1 LEU 61 HA -0.22 0.21 0.87 -0.75 4.35 4.46 1ucdA1 LEU 61 HB2 -0.45 0.07 -0.01 -0.04 1.64 1.21 1ucdA1 LEU 61 HB3 -0.25 -0.02 0.06 -0.04 1.64 1.39 1ucdA1 LEU 61 HG -1.41 -0.09 -0.18 -0.04 1.64 -0.08 1ucdA1 LEU 61 HD13 -0.14 0.03 -0.13 -0.04 0.93 0.65 1ucdA1 LEU 61 HD23 -0.16 0.05 -0.08 -0.04 0.89 0.66 1ucdA1 GLN 62 H -0.16 0.30 -0.17 -0.55 8.47 7.88 1ucdA1 GLN 62 HA -0.22 0.01 0.33 -0.75 4.36 3.72 1ucdA1 GLN 62 HB2 -0.04 0.01 0.20 -0.04 2.15 2.29 1ucdA1 GLN 62 HB3 -0.00 0.10 0.19 -0.04 2.02 2.27 1ucdA1 GLN 62 HG2 0.12 0.01 -0.22 -0.04 2.40 2.28 1ucdA1 GLN 62 HG3 0.26 -0.06 0.00 -0.04 2.39 2.55 1ucdA1 GLN 62 HE21 0.07 -0.00 -0.01 -0.04 6.97 6.99 1ucdA1 GLN 62 HE22 0.09 0.01 -0.04 -0.04 7.69 7.72 1ucdA1 SER 63 H -0.01 0.20 -0.16 -0.55 8.46 7.95 1ucdA1 SER 63 HA 0.07 0.07 0.40 -0.75 4.49 4.27 1ucdA1 SER 63 HB2 0.03 0.01 0.08 -0.04 3.95 4.03 1ucdA1 SER 63 HB3 0.02 0.02 0.03 -0.04 3.93 3.95 1ucdA1 GLN 64 H -0.02 0.13 -0.25 -0.55 8.47 7.79 1ucdA1 GLN 64 HA 0.05 0.08 0.43 -0.75 4.36 4.17 1ucdA1 GLN 64 HB2 -0.04 0.11 0.14 -0.04 2.15 2.32 1ucdA1 GLN 64 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 1ucdA1 GLN 64 HG2 0.02 0.03 0.02 -0.04 2.40 2.43 1ucdA1 GLN 64 HG3 -0.00 -0.09 0.04 -0.04 2.39 2.29 1ucdA1 GLN 64 HE21 -0.02 0.01 0.05 -0.04 6.97 6.96 1ucdA1 GLN 64 HE22 -0.03 0.01 0.10 -0.04 7.69 7.73 1ucdA1 LEU 65 H -0.07 0.68 -0.08 -0.55 8.37 8.35 1ucdA1 LEU 65 HA 0.15 0.01 0.38 -0.75 4.35 4.14 1ucdA1 LEU 65 HB2 -0.57 0.06 0.03 -0.04 1.64 1.12 1ucdA1 LEU 65 HB3 -0.90 -0.01 -0.04 -0.04 1.64 0.64 1ucdA1 LEU 65 HG -0.28 0.10 -0.04 -0.04 1.64 1.38 1ucdA1 LEU 65 HD13 -1.11 -0.03 -0.14 -0.04 0.93 -0.39 1ucdA1 LEU 65 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 1ucdA1 ASN 66 H 0.21 0.50 -0.27 -0.55 8.53 8.42 1ucdA1 ASN 66 HA 0.45 -0.05 0.31 -0.75 4.76 4.72 1ucdA1 ASN 66 HB2 0.16 0.18 0.14 -0.04 2.88 3.32 1ucdA1 ASN 66 HB3 0.16 -0.04 -0.00 -0.04 2.79 2.86 1ucdA1 ASN 66 HD21 0.16 -0.10 -0.07 -0.04 7.03 6.97 1ucdA1 ASN 66 HD22 0.12 0.01 -0.02 -0.04 7.74 7.80 1ucdA1 THR 67 H 0.17 0.28 -0.38 -0.55 8.28 7.80 1ucdA1 THR 67 HA 0.13 0.11 0.69 -0.75 4.39 4.57 1ucdA1 THR 67 HB 0.10 0.07 0.17 -0.04 4.32 4.62 1ucdA1 THR 67 HG23 0.09 -0.01 -0.10 -0.04 1.22 1.16 1ucdA1 LEU 68 H 0.19 0.62 0.15 -0.55 8.37 8.79 1ucdA1 LEU 68 HA 0.16 0.18 0.72 -0.75 4.35 4.66 1ucdA1 LEU 68 HB2 0.19 -0.04 0.01 -0.04 1.64 1.75 1ucdA1 LEU 68 HB3 0.14 -0.03 0.07 -0.04 1.64 1.78 1ucdA1 LEU 68 HG 0.11 0.07 0.08 -0.04 1.64 1.86 1ucdA1 LEU 68 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 1ucdA1 LEU 68 HD23 0.11 0.01 -0.09 -0.04 0.89 0.88 1ucdA1 TRP 69 H 0.47 0.55 -0.09 -0.55 7.97 8.36 1ucdA1 TRP 69 HA 0.29 0.18 0.96 -0.75 4.62 5.30 1ucdA1 TRP 69 HB2 0.16 -0.10 -0.10 -0.04 3.23 3.14 1ucdA1 TRP 69 HB3 0.45 -0.06 0.16 -0.04 3.23 3.74 1ucdA1 TRP 69 HD1 0.52 0.09 -0.14 -0.04 7.22 7.65 1ucdA1 TRP 69 HE1 -0.80 0.11 -0.06 -0.04 10.20 9.41 1ucdA1 TRP 69 HE3 0.03 -0.01 -0.08 -0.04 7.59 7.49 1ucdA1 TRP 69 HZ2 0.03 0.04 0.05 -0.04 7.44 7.52 1ucdA1 TRP 69 HZ3 -0.44 -0.02 -0.04 -0.04 7.13 6.60 1ucdA1 TRP 69 HH2 -0.21 -0.05 -0.03 -0.04 7.19 6.86 1ucdA1 PRO 70 HA 0.32 -0.05 0.56 -0.51 4.44 4.75 1ucdA1 PRO 70 HB2 0.11 -0.03 -0.13 -0.04 2.28 2.19 1ucdA1 PRO 70 HB3 0.18 0.30 0.09 -0.04 2.02 2.55 1ucdA1 PRO 70 HG2 0.16 -0.09 -0.14 -0.04 2.03 1.93 1ucdA1 PRO 70 HG3 0.12 0.09 -0.06 -0.04 2.03 2.14 1ucdA1 PRO 70 HD2 0.28 0.10 -0.33 -0.04 3.68 3.69 1ucdA1 PRO 70 HD3 0.28 0.18 -0.62 -0.04 3.65 3.45 1ucdA1 ASN 71 H 0.05 0.03 0.14 -0.55 8.53 8.21 1ucdA1 ASN 71 HA -0.15 0.13 0.67 -0.75 4.76 4.66 1ucdA1 ASN 71 HB2 -0.06 0.02 0.05 -0.04 2.88 2.84 1ucdA1 ASN 71 HB3 -0.10 0.01 0.17 -0.04 2.79 2.83 1ucdA1 ASN 71 HD21 -0.16 -0.02 0.01 -0.04 7.03 6.82 1ucdA1 ASN 71 HD22 -0.11 0.38 0.13 -0.04 7.74 8.10 1ucdA1 VAL 72 H -0.17 0.26 0.10 -0.55 8.24 7.88 1ucdA1 VAL 72 HA -0.06 0.17 0.49 -0.75 4.13 3.98 1ucdA1 VAL 72 HB -0.10 -0.11 0.11 -0.04 2.12 1.99 1ucdA1 VAL 72 HG13 -0.01 0.08 -0.08 -0.04 0.97 0.92 1ucdA1 VAL 72 HG23 -0.12 0.01 -0.12 -0.04 0.95 0.67 1ucdA1 LEU 73 H -0.21 0.03 -0.16 -0.55 8.37 7.48 1ucdA1 LEU 73 HA -0.10 0.18 0.70 -0.75 4.35 4.38 1ucdA1 LEU 73 HB2 -0.18 -0.05 0.04 -0.04 1.64 1.40 1ucdA1 LEU 73 HB3 -0.11 0.07 0.02 -0.04 1.64 1.58 1ucdA1 LEU 73 HG -0.21 -0.09 -0.05 -0.04 1.64 1.24 1ucdA1 LEU 73 HD13 -0.14 0.01 -0.03 -0.04 0.93 0.73 1ucdA1 LEU 73 HD23 -0.08 0.03 -0.13 -0.04 0.89 0.68 1ucdA1 ARG 74 H -0.13 0.17 -0.10 -0.55 8.46 7.85 1ucdA1 ARG 74 HA -0.07 0.15 0.48 -0.75 4.34 4.15 1ucdA1 ARG 74 HB2 -0.06 -0.02 0.01 -0.04 1.90 1.79 1ucdA1 ARG 74 HB3 -0.07 0.20 -0.17 -0.04 1.80 1.71 1ucdA1 ARG 74 HG2 -0.12 -0.09 -0.09 -0.04 1.67 1.33 1ucdA1 ARG 74 HG3 -0.09 -0.07 -0.22 -0.04 1.67 1.24 1ucdA1 ARG 74 HD2 -0.07 -0.02 -0.07 -0.04 3.22 3.01 1ucdA1 ARG 74 HD3 -0.06 0.02 -0.08 -0.04 3.22 3.06 1ucdA1 ALA 75 H -0.06 0.19 0.05 -0.55 8.40 8.03 1ucdA1 ALA 75 HA -0.06 0.16 0.50 -0.75 4.34 4.18 1ucdA1 ALA 75 HB3 -0.04 0.02 0.17 -0.04 1.41 1.52 1ucdA1 ASN 76 H -0.11 0.65 -0.02 -0.55 8.53 8.50 1ucdA1 ASN 76 HA -0.13 0.12 0.71 -0.75 4.76 4.71 1ucdA1 ASN 76 HB2 -0.08 0.10 -0.25 -0.04 2.88 2.60 1ucdA1 ASN 76 HB3 -0.10 0.01 0.09 -0.04 2.79 2.75 1ucdA1 ASN 76 HD21 -0.05 0.01 0.00 -0.04 7.03 6.95 1ucdA1 ASN 76 HD22 -0.06 0.07 -0.02 -0.04 7.74 7.69 1ucdA1 ASN 77 H -0.29 0.23 0.10 -0.55 8.53 8.03 1ucdA1 ASN 77 HA -0.44 0.12 0.55 -0.75 4.76 4.24 1ucdA1 ASN 77 HB2 -0.82 -0.05 0.14 -0.04 2.88 2.11 1ucdA1 ASN 77 HB3 -1.66 0.15 0.01 -0.04 2.79 1.25 1ucdA1 ASN 77 HD21 0.08 0.14 0.09 -0.04 7.03 7.30 1ucdA1 ASN 77 HD22 0.08 -0.02 0.02 -0.04 7.74 7.78 1ucdA1 GLN 78 H -0.57 0.13 -0.02 -0.55 8.47 7.47 1ucdA1 GLN 78 HA -0.45 0.08 0.37 -0.75 4.36 3.61 1ucdA1 GLN 78 HB2 -0.15 -0.00 0.08 -0.04 2.15 2.04 1ucdA1 GLN 78 HB3 -0.00 0.03 -0.05 -0.04 2.02 1.96 1ucdA1 GLN 78 HG2 0.24 0.01 0.03 -0.04 2.40 2.64 1ucdA1 GLN 78 HG3 -0.12 0.01 0.05 -0.04 2.39 2.28 1ucdA1 GLN 78 HE21 0.05 0.03 -0.00 -0.04 6.97 7.01 1ucdA1 GLN 78 HE22 0.04 0.02 0.01 -0.04 7.69 7.71 1ucdA1 GLN 79 H -0.20 0.12 -0.32 -0.55 8.47 7.52 1ucdA1 GLN 79 HA -0.07 0.04 0.38 -0.75 4.36 3.96 1ucdA1 GLN 79 HB2 -0.07 -0.03 0.07 -0.04 2.15 2.08 1ucdA1 GLN 79 HB3 -0.07 0.15 0.06 -0.04 2.02 2.13 1ucdA1 GLN 79 HG2 0.00 0.03 -0.14 -0.04 2.40 2.25 1ucdA1 GLN 79 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 1ucdA1 GLN 79 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.91 1ucdA1 GLN 79 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 1ucdA1 PHE 80 H -0.09 0.30 -0.22 -0.55 8.34 7.78 1ucdA1 PHE 80 HA 0.08 0.04 0.51 -0.75 4.62 4.50 1ucdA1 PHE 80 HB2 -0.07 -0.05 0.18 -0.04 3.15 3.17 1ucdA1 PHE 80 HB3 -0.26 0.18 0.21 -0.04 3.06 3.15 1ucdA1 PHE 80 HD2 0.30 -0.01 -0.05 -0.04 7.28 7.48 1ucdA1 PHE 80 HE2 0.51 0.11 0.05 -0.04 7.38 8.01 1ucdA1 PHE 80 HZ 0.32 -0.06 0.13 -0.04 7.32 7.67 1ucdA1 TRP 81 H -0.42 0.56 0.05 -0.55 7.97 7.60 1ucdA1 TRP 81 HA -0.55 0.10 0.42 -0.75 4.62 3.83 1ucdA1 TRP 81 HB2 -0.44 -0.02 0.10 -0.04 3.23 2.84 1ucdA1 TRP 81 HB3 -0.41 -0.06 -0.00 -0.04 3.23 2.72 1ucdA1 TRP 81 HD1 -1.55 0.01 -0.05 -0.04 7.22 5.59 1ucdA1 TRP 81 HE1 -0.07 0.71 0.11 -0.04 10.20 10.91 1ucdA1 TRP 81 HE3 -0.09 -0.05 -0.06 -0.04 7.59 7.35 1ucdA1 TRP 81 HZ2 0.05 0.15 -0.53 -0.04 7.44 7.07 1ucdA1 TRP 81 HZ3 -0.06 -0.04 -0.06 -0.04 7.13 6.94 1ucdA1 TRP 81 HH2 -0.02 0.04 -0.08 -0.04 7.19 7.10 1ucdA1 SER 82 H -0.41 0.73 -0.12 -0.55 8.46 8.12 1ucdA1 SER 82 HA -1.08 -0.06 0.42 -0.75 4.49 3.02 1ucdA1 SER 82 HB2 -0.76 -0.02 0.09 -0.04 3.95 3.21 1ucdA1 SER 82 HB3 -0.18 0.13 0.15 -0.04 3.93 3.98 1ucdA1 HIS 83 H 0.11 0.55 -0.15 -0.55 8.41 8.37 1ucdA1 HIS 83 HA 0.06 -0.01 0.45 -0.75 4.63 4.37 1ucdA1 HIS 83 HB2 0.11 0.01 0.16 -0.04 3.26 3.50 1ucdA1 HIS 83 HB3 0.24 0.14 0.25 -0.04 3.20 3.78 1ucdA1 HIS 83 HD2 0.43 0.05 -0.09 -0.04 6.97 7.32 1ucdA1 HIS 83 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 1ucdA1 GLU 84 H 0.19 0.66 -0.06 -0.55 8.60 8.84 1ucdA1 GLU 84 HA 0.22 0.02 0.47 -0.75 4.29 4.24 1ucdA1 GLU 84 HB2 0.27 0.07 0.20 -0.04 2.09 2.58 1ucdA1 GLU 84 HB3 0.63 -0.11 0.10 -0.04 1.99 2.57 1ucdA1 GLU 84 HG2 0.18 0.07 0.12 -0.04 2.34 2.67 1ucdA1 GLU 84 HG3 0.44 0.28 0.14 -0.04 2.34 3.16 1ucdA1 TRP 85 H 0.33 0.63 -0.13 -0.55 7.97 8.25 1ucdA1 TRP 85 HA -0.11 -0.04 0.55 -0.75 4.62 4.26 1ucdA1 TRP 85 HB2 0.53 -0.01 0.11 -0.04 3.23 3.82 1ucdA1 TRP 85 HB3 0.25 0.08 0.23 -0.04 3.23 3.74 1ucdA1 TRP 85 HD1 0.26 -0.07 -0.10 -0.04 7.22 7.27 1ucdA1 TRP 85 HE1 0.08 0.64 -0.21 -0.04 10.20 10.67 1ucdA1 TRP 85 HE3 -0.43 0.03 0.03 -0.04 7.59 7.17 1ucdA1 TRP 85 HZ2 0.02 -0.03 -0.02 -0.04 7.44 7.37 1ucdA1 TRP 85 HZ3 -0.25 0.10 -0.14 -0.04 7.13 6.80 1ucdA1 TRP 85 HH2 0.02 0.14 -0.11 -0.04 7.19 7.20 1ucdA1 THR 86 H 0.10 0.68 0.03 -0.55 8.28 8.54 1ucdA1 THR 86 HA -0.33 0.05 0.38 -0.75 4.39 3.74 1ucdA1 THR 86 HB -0.04 0.07 0.19 -0.04 4.32 4.50 1ucdA1 THR 86 HG23 -0.04 -0.01 -0.07 -0.04 1.22 1.06 1ucdA1 LYS 87 H -0.32 0.66 -0.03 -0.55 8.42 8.17 1ucdA1 LYS 87 HA -0.36 0.01 0.65 -0.75 4.32 3.86 1ucdA1 LYS 87 HB2 -0.52 -0.02 0.12 -0.04 1.87 1.41 1ucdA1 LYS 87 HB3 -0.68 0.08 0.13 -0.04 1.79 1.28 1ucdA1 LYS 87 HG2 -1.33 0.04 -0.14 -0.04 1.46 -0.01 1ucdA1 LYS 87 HG3 -0.48 -0.07 0.11 -0.04 1.46 0.98 1ucdA1 LYS 87 HD2 -0.14 -0.02 -0.01 -0.04 1.69 1.49 1ucdA1 LYS 87 HD3 -0.27 0.01 -0.05 -0.04 1.68 1.33 1ucdA1 LYS 87 HE2 -0.42 0.01 -0.07 -0.04 2.99 2.48 1ucdA1 LYS 87 HE3 -0.26 -0.01 -0.03 -0.04 2.99 2.65 1ucdA1 HIS 88 H -0.25 0.39 -0.10 -0.55 8.41 7.91 1ucdA1 HIS 88 HA -0.23 0.29 1.24 -0.75 4.63 5.18 1ucdA1 HIS 88 HB2 0.13 0.08 0.24 -0.04 3.26 3.68 1ucdA1 HIS 88 HB3 0.15 0.07 0.18 -0.04 3.20 3.56 1ucdA1 HIS 88 HD2 0.01 -0.02 0.03 -0.04 6.97 6.95 1ucdA1 HIS 88 HE1 -1.22 -0.02 -0.11 -0.04 7.75 6.36 1ucdA1 GLY 89 H -0.36 0.38 0.40 -0.55 8.43 8.31 1ucdA1 GLY 89 HA2 -1.07 0.05 0.42 -0.51 4.01 2.91 1ucdA1 GLY 89 HA3 -1.46 -0.05 0.42 -0.51 4.01 2.41 1ucdA1 THR 90 H -1.12 0.55 -0.15 -0.55 8.28 7.01 1ucdA1 THR 90 HA -0.79 -0.06 0.37 -0.75 4.39 3.15 1ucdA1 THR 90 HB -0.28 0.05 -0.25 -0.04 4.32 3.80 1ucdA1 THR 90 HG23 -0.61 0.00 -0.04 -0.04 1.22 0.53 1ucdA1 CYS 91 H -0.37 0.45 -0.49 -0.55 8.50 7.54 1ucdA1 CYS 91 HA -0.12 0.06 0.39 -0.75 4.58 4.15 1ucdA1 CYS 91 HB2 -0.16 0.32 0.14 -0.04 2.97 3.23 1ucdA1 CYS 91 HB3 -0.10 -0.07 0.06 -0.04 2.97 2.82 1ucdA1 SER 92 H -0.26 0.52 -0.33 -0.55 8.46 7.84 1ucdA1 SER 92 HA -0.35 0.23 0.89 -0.75 4.49 4.51 1ucdA1 SER 92 HB2 -0.35 -0.07 0.16 -0.04 3.95 3.65 1ucdA1 SER 92 HB3 -1.16 0.02 0.01 -0.04 3.93 2.76 1ucdA1 GLU 93 H -0.05 0.44 -0.17 -0.55 8.60 8.28 1ucdA1 GLU 93 HA 0.30 0.40 0.37 -0.75 4.29 4.61 1ucdA1 GLU 93 HB2 0.08 0.00 0.16 -0.04 2.09 2.29 1ucdA1 GLU 93 HB3 0.07 0.16 0.11 -0.04 1.99 2.29 1ucdA1 GLU 93 HG2 0.19 0.02 -0.05 -0.04 2.34 2.46 1ucdA1 GLU 93 HG3 0.36 -0.07 0.07 -0.04 2.34 2.66 1ucdA1 SER 94 H 0.18 0.16 -0.50 -0.55 8.46 7.75 1ucdA1 SER 94 HA 0.10 0.03 0.35 -0.75 4.49 4.21 1ucdA1 SER 94 HB2 0.09 -0.02 0.01 -0.04 3.95 3.99 1ucdA1 SER 94 HB3 0.12 0.02 0.04 -0.04 3.93 4.07 1ucdA1 THR 95 H 0.30 0.29 -0.28 -0.55 8.28 8.04 1ucdA1 THR 95 HA -0.02 0.19 0.95 -0.75 4.39 4.76 1ucdA1 THR 95 HB -0.29 -0.04 0.04 -0.04 4.32 3.99 1ucdA1 THR 95 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 1ucdA1 PHE 96 H 0.34 0.49 0.10 -0.55 8.34 8.71 1ucdA1 PHE 96 HA 0.18 0.11 0.98 -0.75 4.62 5.13 1ucdA1 PHE 96 HB2 0.28 0.08 0.05 -0.04 3.15 3.52 1ucdA1 PHE 96 HB3 0.27 -0.10 -0.14 -0.04 3.06 3.05 1ucdA1 PHE 96 HD2 0.26 -0.03 -0.10 -0.04 7.28 7.38 1ucdA1 PHE 96 HE2 0.35 0.09 -0.07 -0.04 7.38 7.71 1ucdA1 PHE 96 HZ 0.21 0.13 -0.24 -0.04 7.32 7.38 1ucdA1 ASN 97 H 0.18 0.12 0.04 -0.55 8.53 8.33 1ucdA1 ASN 97 HA 0.26 0.21 0.51 -0.75 4.76 4.98 1ucdA1 ASN 97 HB2 0.05 -0.10 0.17 -0.04 2.88 2.96 1ucdA1 ASN 97 HB3 0.09 0.16 0.10 -0.04 2.79 3.10 1ucdA1 ASN 97 HD21 0.04 0.03 0.03 -0.04 7.03 7.09 1ucdA1 ASN 97 HD22 0.04 0.11 0.03 -0.04 7.74 7.88 1ucdA1 GLN 98 H -0.15 0.18 0.15 -0.55 8.47 8.10 1ucdA1 GLN 98 HA -0.58 0.15 0.30 -0.75 4.36 3.48 1ucdA1 GLN 98 HB2 -1.16 0.09 0.13 -0.04 2.15 1.18 1ucdA1 GLN 98 HB3 -0.44 -0.05 0.10 -0.04 2.02 1.60 1ucdA1 GLN 98 HG2 -0.16 -0.02 -0.20 -0.04 2.40 1.98 1ucdA1 GLN 98 HG3 -1.35 0.05 0.01 -0.04 2.39 1.06 1ucdA1 GLN 98 HE21 -1.02 0.21 -0.16 -0.04 6.97 5.96 1ucdA1 GLN 98 HE22 -0.57 -0.01 -0.17 -0.04 7.69 6.89 1ucdA1 ALA 99 H -0.03 0.10 -0.14 -0.55 8.40 7.79 1ucdA1 ALA 99 HA 0.11 0.08 0.39 -0.75 4.34 4.16 1ucdA1 ALA 99 HB3 0.10 0.03 0.09 -0.04 1.41 1.59 1ucdA1 ALA 100 H 0.16 0.08 -0.29 -0.55 8.40 7.81 1ucdA1 ALA 100 HA 0.16 0.07 0.41 -0.75 4.34 4.23 1ucdA1 ALA 100 HB3 0.30 0.03 0.07 -0.04 1.41 1.77 1ucdA1 TYR 101 H 0.37 0.54 -0.32 -0.55 8.29 8.34 1ucdA1 TYR 101 HA -0.06 0.08 0.39 -0.75 4.56 4.21 1ucdA1 TYR 101 HB2 0.41 0.15 -0.06 -0.04 3.06 3.51 1ucdA1 TYR 101 HB3 0.30 0.06 0.11 -0.04 2.98 3.40 1ucdA1 TYR 101 HD2 -0.28 0.02 -0.06 -0.04 7.15 6.79 1ucdA1 TYR 101 HE2 -0.10 0.06 -0.06 -0.04 6.85 6.71 1ucdA1 PHE 102 H 0.37 0.56 -0.04 -0.55 8.34 8.68 1ucdA1 PHE 102 HA 0.01 0.05 0.45 -0.75 4.62 4.38 1ucdA1 PHE 102 HB2 -0.09 0.08 0.11 -0.04 3.15 3.21 1ucdA1 PHE 102 HB3 -0.18 -0.04 -0.01 -0.04 3.06 2.79 1ucdA1 PHE 102 HD2 -0.24 0.16 0.01 -0.04 7.28 7.18 1ucdA1 PHE 102 HE2 -0.65 -0.01 -0.01 -0.04 7.38 6.66 1ucdA1 PHE 102 HZ 0.11 0.16 -0.00 -0.04 7.32 7.55 1ucdA1 LYS 103 H 0.09 0.45 -0.33 -0.55 8.42 8.08 1ucdA1 LYS 103 HA -0.02 -0.01 0.44 -0.75 4.32 3.97 1ucdA1 LYS 103 HB2 0.07 -0.01 0.09 -0.04 1.87 1.98 1ucdA1 LYS 103 HB3 0.06 0.10 0.16 -0.04 1.79 2.07 1ucdA1 LYS 103 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.41 1ucdA1 LYS 103 HG3 -0.01 0.05 -0.22 -0.04 1.46 1.23 1ucdA1 LYS 103 HD2 -0.03 -0.08 0.09 -0.04 1.69 1.63 1ucdA1 LYS 103 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1ucdA1 LYS 103 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1ucdA1 LYS 103 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 1ucdA1 LEU 104 H -0.14 0.55 -0.21 -0.55 8.37 8.03 1ucdA1 LEU 104 HA -0.29 0.04 0.38 -0.75 4.35 3.73 1ucdA1 LEU 104 HB2 -0.53 0.18 0.23 -0.04 1.64 1.48 1ucdA1 LEU 104 HB3 -0.72 -0.04 -0.06 -0.04 1.64 0.78 1ucdA1 LEU 104 HG -0.28 0.10 0.02 -0.04 1.64 1.44 1ucdA1 LEU 104 HD13 -1.61 -0.02 -0.07 -0.04 0.93 -0.81 1ucdA1 LEU 104 HD23 -0.27 0.03 0.01 -0.04 0.89 0.62 1ucdA1 ALA 105 H -0.37 0.47 -0.20 -0.55 8.40 7.75 1ucdA1 ALA 105 HA -0.57 0.02 0.32 -0.75 4.34 3.35 1ucdA1 ALA 105 HB3 -0.19 0.02 0.03 -0.04 1.41 1.23 1ucdA1 VAL 106 H -0.08 0.51 -0.22 -0.55 8.24 7.90 1ucdA1 VAL 106 HA 0.01 0.01 0.39 -0.75 4.13 3.79 1ucdA1 VAL 106 HB -0.04 0.10 0.19 -0.04 2.12 2.32 1ucdA1 VAL 106 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 1ucdA1 VAL 106 HG23 0.04 0.02 -0.02 -0.04 0.95 0.95 1ucdA1 ASP 107 H -0.16 0.72 -0.07 -0.55 8.40 8.34 1ucdA1 ASP 107 HA -0.09 -0.02 0.38 -0.75 4.63 4.15 1ucdA1 ASP 107 HB2 -0.21 0.13 0.15 -0.04 2.71 2.74 1ucdA1 ASP 107 HB3 -0.13 -0.02 -0.01 -0.04 2.70 2.49 1ucdA1 MET 108 H -0.51 0.71 -0.15 -0.55 8.47 7.98 1ucdA1 MET 108 HA -0.42 0.04 0.34 -0.75 4.52 3.72 1ucdA1 MET 108 HB2 -1.69 0.05 0.10 -0.04 2.15 0.58 1ucdA1 MET 108 HB3 -1.87 -0.07 -0.07 -0.04 2.03 -0.02 1ucdA1 MET 108 HG2 -1.45 -0.02 -0.06 -0.04 2.63 1.05 1ucdA1 MET 108 HG3 -0.89 0.18 0.03 -0.04 2.56 1.85 1ucdA1 MET 108 HE3 -1.31 -0.01 -0.14 -0.04 2.10 0.60 1ucdA1 ARG 109 H -0.30 0.60 -0.20 -0.55 8.46 8.01 1ucdA1 ARG 109 HA 0.31 0.03 0.38 -0.75 4.34 4.30 1ucdA1 ARG 109 HB2 0.29 -0.02 0.08 -0.04 1.90 2.21 1ucdA1 ARG 109 HB3 0.07 0.10 0.17 -0.04 1.80 2.09 1ucdA1 ARG 109 HG2 0.13 -0.03 0.02 -0.04 1.67 1.76 1ucdA1 ARG 109 HG3 0.12 -0.02 -0.25 -0.04 1.67 1.48 1ucdA1 ARG 109 HD2 0.21 0.02 0.10 -0.04 3.22 3.51 1ucdA1 ARG 109 HD3 0.16 -0.05 -0.07 -0.04 3.22 3.22 1ucdA1 ASN 110 H -0.03 0.58 -0.16 -0.55 8.53 8.37 1ucdA1 ASN 110 HA 0.06 -0.00 0.42 -0.75 4.76 4.49 1ucdA1 ASN 110 HB2 -0.01 0.10 0.11 -0.04 2.88 3.03 1ucdA1 ASN 110 HB3 0.02 -0.07 0.08 -0.04 2.79 2.78 1ucdA1 ASN 110 HD21 0.02 -0.11 -0.04 -0.04 7.03 6.85 1ucdA1 ASN 110 HD22 -0.00 -0.02 -0.10 -0.04 7.74 7.58 1ucdA1 ASN 111 H 0.00 0.36 -0.63 -0.55 8.53 7.72 1ucdA1 ASN 111 HA 0.09 0.12 0.92 -0.75 4.76 5.14 1ucdA1 ASN 111 HB2 0.02 0.07 0.06 -0.04 2.88 2.99 1ucdA1 ASN 111 HB3 0.10 -0.07 0.16 -0.04 2.79 2.94 1ucdA1 ASN 111 HD21 -0.03 -0.13 -0.06 -0.04 7.03 6.78 1ucdA1 ASN 111 HD22 -0.06 -0.00 -0.15 -0.04 7.74 7.48 1ucdA1 TYR 112 H 0.14 0.39 -0.34 -0.55 8.29 7.94 1ucdA1 TYR 112 HA -0.26 0.15 0.80 -0.75 4.56 4.50 1ucdA1 TYR 112 HB2 -0.10 0.10 -0.11 -0.04 3.06 2.91 1ucdA1 TYR 112 HB3 0.02 -0.05 0.17 -0.04 2.98 3.08 1ucdA1 TYR 112 HD2 -0.44 0.00 -0.04 -0.04 7.15 6.63 1ucdA1 TYR 112 HE2 -0.50 -0.02 -0.09 -0.04 6.85 6.21 1ucdA1 ASP 113 H 0.20 0.24 -0.16 -0.55 8.40 8.13 1ucdA1 ASP 113 HA 0.13 0.12 0.66 -0.75 4.63 4.79 1ucdA1 ASP 113 HB2 0.11 0.15 0.04 -0.04 2.71 2.97 1ucdA1 ASP 113 HB3 0.11 0.05 0.14 -0.04 2.70 2.96 1ucdA1 ILE 114 H 0.05 0.33 0.18 -0.55 8.25 8.26 1ucdA1 ILE 114 HA 0.00 0.14 0.36 -0.75 4.18 3.93 1ucdA1 ILE 114 HB -0.39 -0.07 0.13 -0.04 1.89 1.52 1ucdA1 ILE 114 HG12 -0.09 0.02 -0.06 -0.04 1.49 1.32 1ucdA1 ILE 114 HG13 -0.03 0.17 -0.02 -0.04 1.21 1.29 1ucdA1 ILE 114 HG23 -0.35 0.00 -0.17 -0.04 0.93 0.38 1ucdA1 ILE 114 HD13 -0.72 0.00 -0.01 -0.04 0.88 0.10 1ucdA1 ILE 115 H 0.24 0.13 0.03 -0.55 8.25 8.10 1ucdA1 ILE 115 HA 0.17 0.09 0.39 -0.75 4.18 4.08 1ucdA1 ILE 115 HB 0.21 -0.01 0.11 -0.04 1.89 2.17 1ucdA1 ILE 115 HG12 0.60 -0.09 0.12 -0.04 1.49 2.07 1ucdA1 ILE 115 HG13 0.41 0.11 0.07 -0.04 1.21 1.76 1ucdA1 ILE 115 HG23 0.12 0.03 -0.08 -0.04 0.93 0.95 1ucdA1 ILE 115 HD13 0.04 0.01 0.01 -0.04 0.88 0.90 1ucdA1 GLY 116 H 0.10 0.06 -0.33 -0.55 8.43 7.72 1ucdA1 GLY 116 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 1ucdA1 GLY 116 HA3 0.03 0.07 0.24 -0.51 4.01 3.84 1ucdA1 ALA 117 H 0.03 0.28 -0.42 -0.55 8.40 7.75 1ucdA1 ALA 117 HA -0.12 0.08 0.50 -0.75 4.34 4.05 1ucdA1 ALA 117 HB3 -0.08 0.02 0.05 -0.04 1.41 1.36 1ucdA1 LEU 118 H 0.05 0.37 -0.16 -0.55 8.37 8.08 1ucdA1 LEU 118 HA 0.07 0.12 0.58 -0.75 4.35 4.37 1ucdA1 LEU 118 HB2 0.13 0.00 -0.06 -0.04 1.64 1.67 1ucdA1 LEU 118 HB3 0.15 -0.08 -0.36 -0.04 1.64 1.30 1ucdA1 LEU 118 HG 0.11 0.16 -0.06 -0.04 1.64 1.81 1ucdA1 LEU 118 HD13 0.22 0.03 -0.12 -0.04 0.93 1.01 1ucdA1 LEU 118 HD23 0.27 0.00 -0.09 -0.04 0.89 1.03 1ucdA1 ARG 119 H -0.01 0.60 -0.08 -0.55 8.46 8.43 1ucdA1 ARG 119 HA -0.03 -0.10 0.34 -0.75 4.34 3.81 1ucdA1 ARG 119 HB2 -0.00 0.07 0.10 -0.04 1.90 2.04 1ucdA1 ARG 119 HB3 -0.05 0.14 0.09 -0.04 1.80 1.95 1ucdA1 ARG 119 HG2 -0.05 -0.01 -0.17 -0.04 1.67 1.40 1ucdA1 ARG 119 HG3 -0.02 -0.05 0.03 -0.04 1.67 1.59 1ucdA1 ARG 119 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.16 1ucdA1 ARG 119 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1ucdA1 PRO 120 HA -0.19 0.03 0.40 -0.51 4.44 4.17 1ucdA1 PRO 120 HB2 -0.65 0.08 -0.05 -0.04 2.28 1.62 1ucdA1 PRO 120 HB3 -0.30 -0.02 0.08 -0.04 2.02 1.73 1ucdA1 PRO 120 HG2 -0.20 0.09 0.06 -0.04 2.03 1.94 1ucdA1 PRO 120 HG3 -0.15 -0.04 0.06 -0.04 2.03 1.85 1ucdA1 PRO 120 HD2 -0.18 0.23 -0.49 -0.04 3.68 3.21 1ucdA1 PRO 120 HD3 -0.10 0.17 0.05 -0.04 3.65 3.72 1ucdA1 HIS 121 H -0.30 0.35 -0.59 -0.55 8.41 7.33 1ucdA1 HIS 121 HA -0.26 0.15 0.76 -0.75 4.63 4.53 1ucdA1 HIS 121 HB2 -0.87 0.05 0.07 -0.04 3.26 2.47 1ucdA1 HIS 121 HB3 -1.12 -0.06 0.13 -0.04 3.20 2.11 1ucdA1 HIS 121 HD2 -0.41 0.17 0.07 -0.04 6.97 6.76 1ucdA1 HIS 121 HE1 -0.09 -0.03 -0.04 -0.04 7.75 7.55 1ucdA1 ALA 122 H -0.10 0.66 -0.21 -0.55 8.40 8.20 1ucdA1 ALA 122 HA -0.03 -0.01 0.34 -0.75 4.34 3.89 1ucdA1 ALA 122 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 1ucdA1 ALA 123 H -0.02 0.48 -0.34 -0.55 8.40 7.97 1ucdA1 ALA 123 HA 0.12 0.20 0.74 -0.75 4.34 4.65 1ucdA1 ALA 123 HB3 0.21 -0.01 0.01 -0.04 1.41 1.58 1ucdA1 GLY 124 H 0.02 0.04 -0.44 -0.55 8.43 7.50 1ucdA1 GLY 124 HA2 0.09 0.03 0.37 -0.51 4.01 3.99 1ucdA1 GLY 124 HA3 -0.04 0.02 0.18 -0.51 4.01 3.67 1ucdA1 PRO 125 HA -1.04 0.16 0.50 -0.51 4.44 3.56 1ucdA1 PRO 125 HB2 -0.71 -0.01 -0.00 -0.04 2.28 1.53 1ucdA1 PRO 125 HB3 -2.79 -0.00 0.09 -0.04 2.02 -0.72 1ucdA1 PRO 125 HG2 -0.31 0.07 0.11 -0.04 2.03 1.86 1ucdA1 PRO 125 HG3 -1.40 0.03 0.04 -0.04 2.03 0.66 1ucdA1 PRO 125 HD2 -0.25 0.08 0.17 -0.04 3.68 3.63 1ucdA1 PRO 125 HD3 -0.55 0.10 0.14 -0.04 3.65 3.29 1ucdA1 ASN 126 H -0.22 0.30 0.25 -0.55 8.53 8.31 1ucdA1 ASN 126 HA -0.06 0.16 0.60 -0.75 4.76 4.70 1ucdA1 ASN 126 HB2 -0.03 -0.02 0.13 -0.04 2.88 2.91 1ucdA1 ASN 126 HB3 -0.06 0.12 -0.30 -0.04 2.79 2.51 1ucdA1 ASN 126 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.93 1ucdA1 ASN 126 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 1ucdA1 GLY 127 H -0.07 -0.14 0.15 -0.55 8.43 7.82 1ucdA1 GLY 127 HA2 0.07 -0.05 0.30 -0.51 4.01 3.82 1ucdA1 GLY 127 HA3 0.04 0.15 0.42 -0.51 4.01 4.11 1ucdA1 ARG 128 H -0.00 0.10 -0.28 -0.55 8.46 7.72 1ucdA1 ARG 128 HA 0.00 0.20 0.89 -0.75 4.34 4.68 1ucdA1 ARG 128 HB2 0.00 0.07 -0.05 -0.04 1.90 1.88 1ucdA1 ARG 128 HB3 -0.00 -0.02 0.09 -0.04 1.80 1.83 1ucdA1 ARG 128 HG2 0.00 0.02 -0.12 -0.04 1.67 1.53 1ucdA1 ARG 128 HG3 -0.00 0.14 -0.20 -0.04 1.67 1.57 1ucdA1 ARG 128 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.19 1ucdA1 ARG 128 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 1ucdA1 THR 129 H -0.02 0.12 0.14 -0.55 8.28 7.97 1ucdA1 THR 129 HA -0.06 0.13 0.49 -0.75 4.39 4.20 1ucdA1 THR 129 HB -0.05 -0.01 0.12 -0.04 4.32 4.34 1ucdA1 THR 129 HG23 -0.11 -0.01 -0.13 -0.04 1.22 0.94 1ucdA1 LYS 130 H -0.24 0.80 0.47 -0.55 8.42 8.90 1ucdA1 LYS 130 HA -0.11 0.20 0.92 -0.75 4.32 4.57 1ucdA1 LYS 130 HB2 -0.39 -0.04 -0.06 -0.04 1.87 1.34 1ucdA1 LYS 130 HB3 -0.11 -0.02 0.00 -0.04 1.79 1.62 1ucdA1 LYS 130 HG2 0.12 0.07 -0.19 -0.04 1.46 1.41 1ucdA1 LYS 130 HG3 0.37 -0.02 -0.10 -0.04 1.46 1.68 1ucdA1 LYS 130 HD2 0.13 -0.07 0.01 -0.04 1.69 1.72 1ucdA1 LYS 130 HD3 0.05 0.06 -0.12 -0.04 1.68 1.63 1ucdA1 LYS 130 HE2 0.27 0.13 -0.19 -0.04 2.99 3.16 1ucdA1 LYS 130 HE3 0.11 0.03 -0.05 -0.04 2.99 3.04 1ucdA1 SER 131 H -0.18 0.20 0.17 -0.55 8.46 8.10 1ucdA1 SER 131 HA -0.28 0.30 0.96 -0.75 4.49 4.71 1ucdA1 SER 131 HB2 -0.13 0.11 0.10 -0.04 3.95 3.99 1ucdA1 SER 131 HB3 -0.15 0.03 0.21 -0.04 3.93 3.99 1ucdA1 ARG 132 H -0.19 0.85 0.27 -0.55 8.46 8.84 1ucdA1 ARG 132 HA 0.30 0.03 0.31 -0.75 4.34 4.22 1ucdA1 ARG 132 HB2 0.23 0.24 -0.02 -0.04 1.90 2.31 1ucdA1 ARG 132 HB3 0.03 -0.08 0.11 -0.04 1.80 1.81 1ucdA1 ARG 132 HG2 0.04 -0.05 -0.24 -0.04 1.67 1.39 1ucdA1 ARG 132 HG3 0.18 -0.08 -0.07 -0.04 1.67 1.66 1ucdA1 ARG 132 HD2 0.02 -0.06 -0.11 -0.04 3.22 3.03 1ucdA1 ARG 132 HD3 0.10 0.30 -0.36 -0.04 3.22 3.21 1ucdA1 GLN 133 H -0.08 0.15 -0.07 -0.55 8.47 7.92 1ucdA1 GLN 133 HA -0.07 0.11 0.36 -0.75 4.36 4.01 1ucdA1 GLN 133 HB2 -0.07 0.01 0.11 -0.04 2.15 2.15 1ucdA1 GLN 133 HB3 -0.10 -0.00 0.01 -0.04 2.02 1.89 1ucdA1 GLN 133 HG2 -0.07 0.02 -0.05 -0.04 2.40 2.26 1ucdA1 GLN 133 HG3 -0.07 0.03 0.02 -0.04 2.39 2.33 1ucdA1 GLN 133 HE21 -0.05 0.01 -0.00 -0.04 6.97 6.89 1ucdA1 GLN 133 HE22 -0.06 0.00 0.00 -0.04 7.69 7.59 1ucdA1 ALA 134 H -0.18 0.03 -0.28 -0.55 8.40 7.42 1ucdA1 ALA 134 HA -0.48 0.08 0.41 -0.75 4.34 3.59 1ucdA1 ALA 134 HB3 -0.33 0.03 0.11 -0.04 1.41 1.17 1ucdA1 ILE 135 H -0.17 0.59 -0.07 -0.55 8.25 8.05 1ucdA1 ILE 135 HA -0.02 0.06 0.39 -0.75 4.18 3.86 1ucdA1 ILE 135 HB 0.12 0.05 0.07 -0.04 1.89 2.10 1ucdA1 ILE 135 HG12 0.01 0.13 0.05 -0.04 1.49 1.63 1ucdA1 ILE 135 HG13 0.26 -0.04 -0.10 -0.04 1.21 1.29 1ucdA1 ILE 135 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 1ucdA1 ILE 135 HD13 0.25 0.01 -0.02 -0.04 0.88 1.08 1ucdA1 LYS 136 H -0.04 0.63 -0.12 -0.55 8.42 8.34 1ucdA1 LYS 136 HA 0.06 0.02 0.42 -0.75 4.32 4.07 1ucdA1 LYS 136 HB2 0.03 0.05 0.12 -0.04 1.87 2.03 1ucdA1 LYS 136 HB3 0.23 -0.02 0.02 -0.04 1.79 1.97 1ucdA1 LYS 136 HG2 0.02 0.04 -0.06 -0.04 1.46 1.42 1ucdA1 LYS 136 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 1ucdA1 LYS 136 HD2 -0.03 -0.11 -0.09 -0.04 1.69 1.42 1ucdA1 LYS 136 HD3 -0.04 -0.05 -0.17 -0.04 1.68 1.37 1ucdA1 LYS 136 HE2 -0.16 -0.02 -0.04 -0.04 2.99 2.73 1ucdA1 LYS 136 HE3 -0.07 0.21 -0.05 -0.04 2.99 3.04 1ucdA1 GLY 137 H -0.15 0.50 -0.31 -0.55 8.43 7.93 1ucdA1 GLY 137 HA2 0.02 -0.01 0.39 -0.51 4.01 3.90 1ucdA1 GLY 137 HA3 -0.15 0.06 0.32 -0.51 4.01 3.73 1ucdA1 PHE 138 H -0.36 0.57 -0.08 -0.55 8.34 7.92 1ucdA1 PHE 138 HA -0.20 0.02 0.43 -0.75 4.62 4.11 1ucdA1 PHE 138 HB2 -0.02 0.07 0.13 -0.04 3.15 3.29 1ucdA1 PHE 138 HB3 0.02 0.05 -0.00 -0.04 3.06 3.09 1ucdA1 PHE 138 HD2 -0.29 -0.04 -0.03 -0.04 7.28 6.88 1ucdA1 PHE 138 HE2 -0.16 -0.03 -0.04 -0.04 7.38 7.11 1ucdA1 PHE 138 HZ -0.07 -0.02 -0.01 -0.04 7.32 7.18 1ucdA1 LEU 139 H 0.11 0.51 -0.15 -0.55 8.37 8.29 1ucdA1 LEU 139 HA 0.12 0.02 0.47 -0.75 4.35 4.20 1ucdA1 LEU 139 HB2 0.10 0.09 0.15 -0.04 1.64 1.95 1ucdA1 LEU 139 HB3 0.22 -0.01 0.03 -0.04 1.64 1.84 1ucdA1 LEU 139 HG 0.13 0.06 -0.00 -0.04 1.64 1.78 1ucdA1 LEU 139 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.81 1ucdA1 LEU 139 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.92 1ucdA1 LYS 140 H -0.02 0.57 -0.17 -0.55 8.42 8.25 1ucdA1 LYS 140 HA -0.19 0.15 0.13 -0.75 4.32 3.66 1ucdA1 LYS 140 HB2 -0.66 -0.02 -0.05 -0.04 1.87 1.10 1ucdA1 LYS 140 HB3 -0.24 0.09 0.13 -0.04 1.79 1.73 1ucdA1 LYS 140 HG2 -0.88 -0.06 -0.12 -0.04 1.46 0.36 1ucdA1 LYS 140 HG3 -0.37 0.03 -0.38 -0.04 1.46 0.70 1ucdA1 LYS 140 HD2 -0.48 -0.04 -0.61 -0.04 1.69 0.52 1ucdA1 LYS 140 HD3 -1.73 -0.10 -0.24 -0.04 1.68 -0.44 1ucdA1 LYS 140 HE2 -0.56 -0.05 -0.07 -0.04 2.99 2.26 1ucdA1 LYS 140 HE3 -0.29 0.03 -0.13 -0.04 2.99 2.56 1ucdA1 ALA 141 H -0.05 0.54 -0.25 -0.55 8.40 8.10 1ucdA1 ALA 141 HA -0.07 0.00 0.41 -0.75 4.34 3.92 1ucdA1 ALA 141 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1ucdA1 LYS 142 H -0.09 0.46 -0.11 -0.55 8.42 8.13 1ucdA1 LYS 142 HA -0.23 0.03 0.50 -0.75 4.32 3.86 1ucdA1 LYS 142 HB2 -0.24 0.04 0.14 -0.04 1.87 1.77 1ucdA1 LYS 142 HB3 -0.51 0.00 0.18 -0.04 1.79 1.42 1ucdA1 LYS 142 HG2 -0.77 -0.08 -0.01 -0.04 1.46 0.56 1ucdA1 LYS 142 HG3 -1.57 0.02 -0.24 -0.04 1.46 -0.36 1ucdA1 LYS 142 HD2 -0.33 0.03 0.12 -0.04 1.69 1.47 1ucdA1 LYS 142 HD3 -0.27 0.00 0.05 -0.04 1.68 1.42 1ucdA1 LYS 142 HE2 -0.29 -0.03 -0.06 -0.04 2.99 2.57 1ucdA1 LYS 142 HE3 -0.38 0.01 -0.01 -0.04 2.99 2.57 1ucdA1 PHE 143 H -0.08 0.67 -0.00 -0.55 8.34 8.37 1ucdA1 PHE 143 HA -0.06 0.19 0.92 -0.75 4.62 4.91 1ucdA1 PHE 143 HB2 -0.04 0.14 0.09 -0.04 3.15 3.30 1ucdA1 PHE 143 HB3 0.02 -0.06 0.12 -0.04 3.06 3.10 1ucdA1 PHE 143 HD2 -0.18 0.07 0.06 -0.04 7.28 7.19 1ucdA1 PHE 143 HE2 -0.37 0.02 -0.06 -0.04 7.38 6.94 1ucdA1 PHE 143 HZ -0.41 -0.08 -0.23 -0.04 7.32 6.56 1ucdA1 GLY 144 H -0.05 0.46 -0.20 -0.55 8.43 8.10 1ucdA1 GLY 144 HA2 -0.08 0.03 0.34 -0.51 4.01 3.80 1ucdA1 GLY 144 HA3 -0.02 0.04 0.52 -0.51 4.01 4.04 1ucdA1 LYS 145 H 0.00 0.19 -0.37 -0.55 8.42 7.70 1ucdA1 LYS 145 HA -0.15 0.09 0.79 -0.75 4.32 4.29 1ucdA1 LYS 145 HB2 -0.06 0.01 -0.25 -0.04 1.87 1.54 1ucdA1 LYS 145 HB3 -0.06 -0.02 -0.48 -0.04 1.79 1.19 1ucdA1 LYS 145 HG2 -0.03 0.05 -0.58 -0.04 1.46 0.85 1ucdA1 LYS 145 HG3 -0.07 -0.01 -0.68 -0.04 1.46 0.66 1ucdA1 LYS 145 HD2 -0.02 -0.26 -0.13 -0.04 1.69 1.24 1ucdA1 LYS 145 HD3 -0.05 0.21 0.04 -0.04 1.68 1.84 1ucdA1 LYS 145 HE2 -0.02 0.04 -0.08 -0.04 2.99 2.89 1ucdA1 LYS 145 HE3 -0.01 0.20 -0.03 -0.04 2.99 3.11 1ucdA1 PHE 146 H 0.01 0.06 0.16 -0.55 8.34 8.01 1ucdA1 PHE 146 HA -0.02 0.16 0.55 -0.75 4.62 4.55 1ucdA1 PHE 146 HB2 -0.06 -0.02 0.22 -0.04 3.15 3.26 1ucdA1 PHE 146 HB3 -0.06 0.15 0.04 -0.04 3.06 3.14 1ucdA1 PHE 146 HD2 -0.04 0.01 0.01 -0.04 7.28 7.23 1ucdA1 PHE 146 HE2 -0.03 -0.02 -0.06 -0.04 7.38 7.22 1ucdA1 PHE 146 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.19 1ucdA1 PRO 147 HA -0.15 0.19 0.77 -0.51 4.44 4.74 1ucdA1 PRO 147 HB2 -0.09 0.00 0.06 -0.04 2.28 2.21 1ucdA1 PRO 147 HB3 0.08 0.04 0.06 -0.04 2.02 2.15 1ucdA1 PRO 147 HG2 0.00 -0.07 -0.15 -0.04 2.03 1.78 1ucdA1 PRO 147 HG3 0.05 0.03 0.01 -0.04 2.03 2.07 1ucdA1 PRO 147 HD2 0.20 0.02 0.28 -0.04 3.68 4.15 1ucdA1 PRO 147 HD3 0.10 0.23 0.18 -0.04 3.65 4.12 1ucdA1 GLY 148 H -0.31 0.57 0.36 -0.55 8.43 8.51 1ucdA1 GLY 148 HA2 -0.21 0.16 0.72 -0.51 4.01 4.17 1ucdA1 GLY 148 HA3 -0.44 0.05 0.30 -0.51 4.01 3.41 1ucdA1 LEU 149 H -0.14 0.19 0.11 -0.55 8.37 7.98 1ucdA1 LEU 149 HA -0.19 0.30 1.14 -0.75 4.35 4.84 1ucdA1 LEU 149 HB2 -0.09 -0.04 0.10 -0.04 1.64 1.56 1ucdA1 LEU 149 HB3 -0.29 0.01 -0.03 -0.04 1.64 1.29 1ucdA1 LEU 149 HG -0.06 0.03 -0.25 -0.04 1.64 1.32 1ucdA1 LEU 149 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.88 1ucdA1 LEU 149 HD23 -0.15 0.05 -0.15 -0.04 0.89 0.60 1ucdA1 ARG 150 H -0.15 0.83 0.36 -0.55 8.46 8.94 1ucdA1 ARG 150 HA -0.04 -0.08 1.03 -0.75 4.34 4.50 1ucdA1 ARG 150 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.91 1ucdA1 ARG 150 HB3 0.05 0.09 -0.02 -0.04 1.80 1.88 1ucdA1 ARG 150 HG2 0.07 0.03 -0.13 -0.04 1.67 1.61 1ucdA1 ARG 150 HG3 -0.09 -0.07 -0.49 -0.04 1.67 0.98 1ucdA1 ARG 150 HD2 0.10 0.03 -0.18 -0.04 3.22 3.13 1ucdA1 ARG 150 HD3 -0.04 -0.02 -0.20 -0.04 3.22 2.93 1ucdA1 CYS 151 H -0.02 0.19 0.05 -0.55 8.50 8.18 1ucdA1 CYS 151 HA -0.01 0.23 1.09 -0.75 4.58 5.14 1ucdA1 CYS 151 HB2 0.01 0.02 -0.16 -0.04 2.97 2.80 1ucdA1 CYS 151 HB3 0.08 0.01 -0.12 -0.04 2.97 2.90 1ucdA1 ARG 152 H 0.18 0.60 0.33 -0.55 8.46 9.01 1ucdA1 ARG 152 HA -0.02 0.14 0.80 -0.75 4.34 4.52 1ucdA1 ARG 152 HB2 -0.54 0.02 0.01 -0.04 1.90 1.34 1ucdA1 ARG 152 HB3 -0.74 0.07 -0.02 -0.04 1.80 1.07 1ucdA1 ARG 152 HG2 -0.17 0.05 -0.01 -0.04 1.67 1.50 1ucdA1 ARG 152 HG3 -0.12 -0.09 -0.46 -0.04 1.67 0.97 1ucdA1 ARG 152 HD2 -0.18 -0.02 -0.09 -0.04 3.22 2.89 1ucdA1 ARG 152 HD3 -0.45 0.00 -0.11 -0.04 3.22 2.63 1ucdA1 THR 153 H 0.11 0.19 0.11 -0.55 8.28 8.14 1ucdA1 THR 153 HA 0.34 0.27 0.95 -0.75 4.39 5.20 1ucdA1 THR 153 HB 0.12 -0.01 -0.01 -0.04 4.32 4.38 1ucdA1 THR 153 HG23 0.13 0.03 -0.49 -0.04 1.22 0.85 1ucdA1 ASP 154 H 0.35 0.69 0.21 -0.55 8.40 9.09 1ucdA1 ASP 154 HA 0.23 0.18 0.57 -0.75 4.63 4.85 1ucdA1 ASP 154 HB2 0.10 0.15 0.14 -0.04 2.71 3.05 1ucdA1 ASP 154 HB3 0.19 -0.19 0.26 -0.04 2.70 2.92 1ucdA1 PRO 155 HA 0.08 0.09 0.36 -0.51 4.44 4.46 1ucdA1 PRO 155 HB2 0.06 0.00 0.05 -0.04 2.28 2.36 1ucdA1 PRO 155 HB3 0.06 0.03 0.09 -0.04 2.02 2.17 1ucdA1 PRO 155 HG2 0.09 0.04 0.12 -0.04 2.03 2.24 1ucdA1 PRO 155 HG3 0.10 0.08 0.11 -0.04 2.03 2.28 1ucdA1 PRO 155 HD2 0.12 0.06 0.26 -0.04 3.68 4.08 1ucdA1 PRO 155 HD3 0.23 0.37 0.46 -0.04 3.65 4.67 1ucdA1 GLN 156 H 0.06 0.06 -0.24 -0.55 8.47 7.81 1ucdA1 GLN 156 HA 0.04 0.17 0.56 -0.75 4.36 4.38 1ucdA1 GLN 156 HB2 0.03 -0.03 0.05 -0.04 2.15 2.16 1ucdA1 GLN 156 HB3 0.03 0.04 0.02 -0.04 2.02 2.06 1ucdA1 GLN 156 HG2 0.02 0.03 0.02 -0.04 2.40 2.43 1ucdA1 GLN 156 HG3 0.03 0.03 -0.01 -0.04 2.39 2.39 1ucdA1 GLN 156 HE21 0.03 0.06 0.07 -0.04 6.97 7.10 1ucdA1 GLN 156 HE22 0.01 0.03 0.04 -0.04 7.69 7.73 1ucdA1 THR 157 H 0.07 0.01 -0.09 -0.55 8.28 7.72 1ucdA1 THR 157 HA 0.04 0.26 0.85 -0.75 4.39 4.79 1ucdA1 THR 157 HB 0.06 0.04 0.09 -0.04 4.32 4.47 1ucdA1 THR 157 HG23 0.05 0.01 -0.04 -0.04 1.22 1.19 1ucdA1 LYS 158 H 0.09 0.60 0.01 -0.55 8.42 8.56 1ucdA1 LYS 158 HA 0.09 0.05 0.21 -0.75 4.32 3.91 1ucdA1 LYS 158 HB2 0.04 0.27 0.24 -0.04 1.87 2.38 1ucdA1 LYS 158 HB3 0.05 -0.08 0.15 -0.04 1.79 1.86 1ucdA1 LYS 158 HG2 0.04 0.03 -0.57 -0.04 1.46 0.93 1ucdA1 LYS 158 HG3 0.04 -0.04 -0.11 -0.04 1.46 1.31 1ucdA1 LYS 158 HD2 0.05 -0.07 -0.03 -0.04 1.69 1.60 1ucdA1 LYS 158 HD3 0.06 0.04 -0.06 -0.04 1.68 1.67 1ucdA1 LYS 158 HE2 0.04 0.13 -0.06 -0.04 2.99 3.07 1ucdA1 LYS 158 HE3 0.03 -0.07 -0.04 -0.04 2.99 2.88 1ucdA1 VAL 159 H 0.11 -0.04 -0.35 -0.55 8.24 7.42 1ucdA1 VAL 159 HA 0.02 0.11 0.54 -0.75 4.13 4.05 1ucdA1 VAL 159 HB 0.18 -0.07 0.06 -0.04 2.12 2.25 1ucdA1 VAL 159 HG13 -0.37 0.01 -0.16 -0.04 0.97 0.42 1ucdA1 VAL 159 HG23 0.03 0.02 -0.07 -0.04 0.95 0.89 1ucdA1 SER 160 H 0.01 0.16 0.21 -0.55 8.46 8.28 1ucdA1 SER 160 HA 0.24 0.21 0.76 -0.75 4.49 4.94 1ucdA1 SER 160 HB2 0.11 0.05 0.03 -0.04 3.95 4.11 1ucdA1 SER 160 HB3 0.12 0.03 0.20 -0.04 3.93 4.24 1ucdA1 TYR 161 H 0.47 0.73 0.36 -0.55 8.29 9.30 1ucdA1 TYR 161 HA 0.24 0.12 1.11 -0.75 4.56 5.27 1ucdA1 TYR 161 HB2 0.45 0.02 0.07 -0.04 3.06 3.55 1ucdA1 TYR 161 HB3 0.27 0.10 -0.04 -0.04 2.98 3.28 1ucdA1 TYR 161 HD2 0.17 0.06 -0.07 -0.04 7.15 7.27 1ucdA1 TYR 161 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.72 1ucdA1 LEU 162 H 0.25 0.62 0.22 -0.55 8.37 8.90 1ucdA1 LEU 162 HA -0.29 0.04 0.52 -0.75 4.35 3.87 1ucdA1 LEU 162 HB2 -0.85 -0.03 -0.05 -0.04 1.64 0.67 1ucdA1 LEU 162 HB3 -0.06 0.00 0.12 -0.04 1.64 1.66 1ucdA1 LEU 162 HG -0.21 -0.02 -0.31 -0.04 1.64 1.06 1ucdA1 LEU 162 HD13 -0.60 0.05 -0.03 -0.04 0.93 0.30 1ucdA1 LEU 162 HD23 -0.92 -0.01 -0.13 -0.04 0.89 -0.21 1ucdA1 VAL 163 H -0.00 0.61 0.52 -0.55 8.24 8.82 1ucdA1 VAL 163 HA 0.25 0.18 1.06 -0.75 4.13 4.87 1ucdA1 VAL 163 HB 0.11 -0.05 -0.03 -0.04 2.12 2.10 1ucdA1 VAL 163 HG13 0.19 0.02 -0.29 -0.04 0.97 0.85 1ucdA1 VAL 163 HG23 0.03 -0.00 -0.19 -0.04 0.95 0.75 1ucdA1 GLN 164 H 0.00 0.44 0.38 -0.55 8.47 8.74 1ucdA1 GLN 164 HA 0.17 0.26 1.09 -0.75 4.36 5.13 1ucdA1 GLN 164 HB2 0.01 -0.14 -0.01 -0.04 2.15 1.97 1ucdA1 GLN 164 HB3 -0.05 0.11 0.02 -0.04 2.02 2.06 1ucdA1 GLN 164 HG2 0.13 0.09 -0.13 -0.04 2.40 2.45 1ucdA1 GLN 164 HG3 0.11 -0.17 -0.59 -0.04 2.39 1.70 1ucdA1 GLN 164 HE21 0.38 0.01 -0.13 -0.04 6.97 7.19 1ucdA1 GLN 164 HE22 0.12 -0.06 -0.14 -0.04 7.69 7.58 1ucdA1 VAL 165 H -0.07 0.63 0.33 -0.55 8.24 8.58 1ucdA1 VAL 165 HA -0.21 0.23 1.05 -0.75 4.13 4.44 1ucdA1 VAL 165 HB -0.42 -0.03 0.11 -0.04 2.12 1.74 1ucdA1 VAL 165 HG13 -0.18 0.01 -0.14 -0.04 0.97 0.63 1ucdA1 VAL 165 HG23 -0.27 -0.02 -0.19 -0.04 0.95 0.42 1ucdA1 VAL 166 H -0.31 0.82 0.39 -0.55 8.24 8.59 1ucdA1 VAL 166 HA -0.45 0.34 1.03 -0.75 4.13 4.30 1ucdA1 VAL 166 HB -0.61 -0.14 0.15 -0.04 2.12 1.48 1ucdA1 VAL 166 HG13 -0.79 -0.00 -0.29 -0.04 0.97 -0.16 1ucdA1 VAL 166 HG23 -0.44 0.01 -0.19 -0.04 0.95 0.29 1ucdA1 ALA 167 H -0.38 0.70 0.34 -0.55 8.40 8.51 1ucdA1 ALA 167 HA -0.54 0.15 0.83 -0.75 4.34 4.02 1ucdA1 ALA 167 HB3 -0.91 0.02 0.06 -0.04 1.41 0.53 1ucdA1 CYS 168 H -0.35 0.29 0.10 -0.55 8.50 8.00 1ucdA1 CYS 168 HA 0.01 0.23 0.94 -0.75 4.58 5.01 1ucdA1 CYS 168 HB2 -0.14 0.22 -0.22 -0.04 2.97 2.79 1ucdA1 CYS 168 HB3 0.03 0.01 -0.10 -0.04 2.97 2.86 1ucdA1 PHE 169 H 0.35 0.58 0.33 -0.55 8.34 9.05 1ucdA1 PHE 169 HA 0.06 0.27 0.94 -0.75 4.62 5.14 1ucdA1 PHE 169 HB2 0.16 -0.07 -0.10 -0.04 3.15 3.10 1ucdA1 PHE 169 HB3 0.11 -0.09 -0.19 -0.04 3.06 2.85 1ucdA1 PHE 169 HD2 -0.05 -0.10 -0.63 -0.04 7.28 6.46 1ucdA1 PHE 169 HE2 -0.18 0.04 -0.18 -0.04 7.38 7.02 1ucdA1 PHE 169 HZ -0.24 0.06 -0.13 -0.04 7.32 6.97 1ucdA1 ALA 170 H 0.26 0.61 0.22 -0.55 8.40 8.95 1ucdA1 ALA 170 HA 0.17 0.19 0.59 -0.75 4.34 4.54 1ucdA1 ALA 170 HB3 0.14 -0.02 0.16 -0.04 1.41 1.64 1ucdA1 GLN 171 H 0.11 0.30 0.14 -0.55 8.47 8.47 1ucdA1 GLN 171 HA 0.27 0.08 0.09 -0.75 4.36 4.04 1ucdA1 GLN 171 HB2 -0.30 0.09 0.01 -0.04 2.15 1.92 1ucdA1 GLN 171 HB3 -0.15 0.05 -0.04 -0.04 2.02 1.85 1ucdA1 GLN 171 HG2 0.02 -0.08 0.10 -0.04 2.40 2.40 1ucdA1 GLN 171 HG3 0.04 -0.02 -0.18 -0.04 2.39 2.19 1ucdA1 GLN 171 HE21 -0.09 0.00 0.01 -0.04 6.97 6.85 1ucdA1 GLN 171 HE22 -0.04 -0.04 -0.05 -0.04 7.69 7.52 1ucdA1 ASP 172 H 0.23 -0.02 -0.46 -0.55 8.40 7.60 1ucdA1 ASP 172 HA 0.34 0.19 0.44 -0.75 4.63 4.85 1ucdA1 ASP 172 HB2 0.17 0.07 0.08 -0.04 2.71 2.98 1ucdA1 ASP 172 HB3 0.14 0.04 0.04 -0.04 2.70 2.89 1ucdA1 GLY 173 H 0.44 0.52 -0.50 -0.55 8.43 8.34 1ucdA1 GLY 173 HA2 -0.10 0.04 0.12 -0.51 4.01 3.55 1ucdA1 GLY 173 HA3 -0.22 0.09 0.28 -0.51 4.01 3.65 1ucdA1 SER 174 H 0.17 -0.23 -0.45 -0.55 8.46 7.41 1ucdA1 SER 174 HA -0.04 0.27 0.81 -0.75 4.49 4.78 1ucdA1 SER 174 HB2 0.06 0.01 -0.03 -0.04 3.95 3.95 1ucdA1 SER 174 HB3 0.03 0.10 -0.21 -0.04 3.93 3.81 1ucdA1 THR 175 H 0.22 -0.15 0.02 -0.55 8.28 7.82 1ucdA1 THR 175 HA 0.13 0.20 0.67 -0.75 4.39 4.64 1ucdA1 THR 175 HB 0.14 -0.20 0.18 -0.04 4.32 4.40 1ucdA1 THR 175 HG23 0.06 0.06 -0.12 -0.04 1.22 1.18 1ucdA1 LEU 176 H 0.05 0.22 0.20 -0.55 8.37 8.29 1ucdA1 LEU 176 HA -0.67 0.15 0.53 -0.75 4.35 3.61 1ucdA1 LEU 176 HB2 -0.18 0.02 0.11 -0.04 1.64 1.55 1ucdA1 LEU 176 HB3 -0.08 -0.00 0.10 -0.04 1.64 1.61 1ucdA1 LEU 176 HG -0.26 0.08 -0.11 -0.04 1.64 1.31 1ucdA1 LEU 176 HD13 -0.90 0.02 -0.05 -0.04 0.93 -0.03 1ucdA1 LEU 176 HD23 0.04 0.02 -0.05 -0.04 0.89 0.87 1ucdA1 ILE 177 H -0.24 0.82 0.27 -0.55 8.25 8.54 1ucdA1 ILE 177 HA -0.03 0.16 0.82 -0.75 4.18 4.38 1ucdA1 ILE 177 HB 0.03 -0.04 0.04 -0.04 1.89 1.87 1ucdA1 ILE 177 HG12 0.01 -0.04 -0.64 -0.04 1.49 0.77 1ucdA1 ILE 177 HG13 -0.01 0.08 -0.52 -0.04 1.21 0.72 1ucdA1 ILE 177 HG23 0.05 0.02 -0.23 -0.04 0.93 0.72 1ucdA1 ILE 177 HD13 0.11 -0.02 -0.21 -0.04 0.88 0.72 1ucdA1 ASP 178 H 0.02 0.08 0.12 -0.55 8.40 8.08 1ucdA1 ASP 178 HA 0.03 0.08 0.61 -0.75 4.63 4.59 1ucdA1 ASP 178 HB2 0.08 -0.06 0.12 -0.04 2.71 2.82 1ucdA1 ASP 178 HB3 0.18 0.18 0.06 -0.04 2.70 3.09 1ucdA1 CYS 179 H 0.00 0.67 0.27 -0.55 8.50 8.89 1ucdA1 CYS 179 HA -0.10 0.05 0.64 -0.75 4.58 4.42 1ucdA1 CYS 179 HB2 -0.15 0.18 -0.54 -0.04 2.97 2.41 1ucdA1 CYS 179 HB3 -0.32 -0.15 -0.15 -0.04 2.97 2.31 1ucdA1 THR 180 H -0.04 -0.09 0.13 -0.55 8.28 7.72 1ucdA1 THR 180 HA -0.08 0.24 0.79 -0.75 4.39 4.59 1ucdA1 THR 180 HB -0.01 -0.01 0.04 -0.04 4.32 4.31 1ucdA1 THR 180 HG23 0.01 0.02 -0.29 -0.04 1.22 0.91 1ucdA1 ARG 181 H -0.05 -0.09 0.11 -0.55 8.46 7.88 1ucdA1 ARG 181 HA 0.04 0.23 0.96 -0.75 4.34 4.81 1ucdA1 ARG 181 HB2 0.34 -0.05 0.10 -0.04 1.90 2.25 1ucdA1 ARG 181 HB3 0.28 0.08 -0.05 -0.04 1.80 2.08 1ucdA1 ARG 181 HG2 0.25 -0.13 -0.06 -0.04 1.67 1.69 1ucdA1 ARG 181 HG3 0.37 0.07 -0.03 -0.04 1.67 2.04 1ucdA1 ARG 181 HD2 0.09 0.08 -0.21 -0.04 3.22 3.14 1ucdA1 ARG 181 HD3 0.11 0.02 -0.07 -0.04 3.22 3.24 1ucdA1 ASP 182 H 0.00 0.29 0.23 -0.55 8.40 8.37 1ucdA1 ASP 182 HA -0.08 0.12 0.93 -0.75 4.63 4.86 1ucdA1 ASP 182 HB2 -0.02 0.10 0.05 -0.04 2.71 2.80 1ucdA1 ASP 182 HB3 -0.04 0.01 0.23 -0.04 2.70 2.86 1ucdA1 THR 183 H -0.01 0.40 0.44 -0.55 8.28 8.56 1ucdA1 THR 183 HA 0.05 0.24 0.93 -0.75 4.39 4.85 1ucdA1 THR 183 HB 0.05 0.05 0.18 -0.04 4.32 4.57 1ucdA1 THR 183 HG23 0.11 0.01 -0.09 -0.04 1.22 1.22 1ucdA1 CYS 184 H -0.02 0.22 0.19 -0.55 8.50 8.34 1ucdA1 CYS 184 HA 0.04 0.02 0.48 -0.75 4.58 4.36 1ucdA1 CYS 184 HB2 0.00 0.00 -0.04 -0.04 2.97 2.90 1ucdA1 CYS 184 HB3 0.19 0.14 -0.16 -0.04 2.97 3.09 1ucdA1 GLY 185 H 0.13 0.09 0.07 -0.55 8.43 8.18 1ucdA1 GLY 185 HA2 0.05 0.18 0.57 -0.51 4.01 4.30 1ucdA1 GLY 185 HA3 0.07 0.01 0.37 -0.51 4.01 3.95 1ucdA1 ALA 186 H 0.02 0.15 0.15 -0.55 8.40 8.18 1ucdA1 ALA 186 HA -0.00 0.04 0.41 -0.75 4.34 4.03 1ucdA1 ALA 186 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 1ucdA1 ASN 187 H 0.01 0.12 -0.14 -0.55 8.53 7.97 1ucdA1 ASN 187 HA -0.36 0.31 1.03 -0.75 4.76 4.99 1ucdA1 ASN 187 HB2 -0.06 -0.05 -0.01 -0.04 2.88 2.72 1ucdA1 ASN 187 HB3 -0.14 0.04 0.05 -0.04 2.79 2.70 1ucdA1 ASN 187 HD21 -0.06 0.02 -0.10 -0.04 7.03 6.86 1ucdA1 ASN 187 HD22 -0.05 -0.01 -0.07 -0.04 7.74 7.57 1ucdA1 PHE 188 H -0.52 0.55 0.33 -0.55 8.34 8.14 1ucdA1 PHE 188 HA -0.04 0.12 0.50 -0.75 4.62 4.44 1ucdA1 PHE 188 HB2 0.03 -0.01 -0.22 -0.04 3.15 2.90 1ucdA1 PHE 188 HB3 0.01 0.04 -0.21 -0.04 3.06 2.86 1ucdA1 PHE 188 HD2 0.03 0.09 -0.60 -0.04 7.28 6.76 1ucdA1 PHE 188 HE2 -0.05 0.02 -0.22 -0.04 7.38 7.09 1ucdA1 PHE 188 HZ -0.08 0.03 -0.24 -0.04 7.32 7.00 1ucdA1 ILE 189 H 0.02 0.78 0.41 -0.55 8.25 8.92 1ucdA1 ILE 189 HA 0.05 0.21 0.61 -0.75 4.18 4.29 1ucdA1 ILE 189 HB -0.62 0.01 0.09 -0.04 1.89 1.33 1ucdA1 ILE 189 HG12 -0.10 -0.01 -0.20 -0.04 1.49 1.13 1ucdA1 ILE 189 HG13 -0.27 -0.01 -0.04 -0.04 1.21 0.84 1ucdA1 ILE 189 HG23 0.09 -0.01 -0.30 -0.04 0.93 0.68 1ucdA1 ILE 189 HD13 -0.25 0.03 -0.06 -0.04 0.88 0.55 1ucdA1 PHE 190 H 0.19 0.69 0.12 -0.55 8.34 8.78 1ucdA1 PHE 190 HA 0.11 0.20 0.43 -0.75 4.62 4.61 1ucdA1 PHE 190 HB2 0.32 0.01 -0.22 -0.04 3.15 3.21 1ucdA1 PHE 190 HB3 0.14 0.10 -0.05 -0.04 3.06 3.20 1ucdA1 PHE 190 HD2 -0.03 0.13 -0.04 -0.04 7.28 7.30 1ucdA1 PHE 190 HE2 -0.69 0.04 -0.05 -0.04 7.38 6.63 1ucdA1 PHE 190 HZ -0.49 -0.03 -0.05 -0.04 7.32 6.70