============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 5 1.000 -5.918 5.846 -25.525 -99.200 -91.000 PHE 9 1.000 12.237 7.619 -22.086 -99.200 -91.000 TYR 35 0.840 8.743 18.355 -39.070 -99.200 -91.000 TYR 47 0.840 2.434 22.381 -24.758 -99.200 -91.000 PHE 60 1.000 15.593 18.372 -26.177 -99.200 -91.000 HIS 64 0.900 23.795 30.788 -17.432 -99.200 -91.000 TYR 73 0.840 10.826 22.879 -18.609 -99.200 -91.000 TYR 77 0.840 8.231 13.405 -29.116 -99.200 -91.000 HIS 81 0.900 3.641 17.653 -45.382 -99.200 -91.000 TYR 82 0.840 -2.646 16.178 -40.376 -99.200 -91.000 PHE 84 1.000 2.711 21.189 -33.808 -99.200 -91.000 TYR 86 0.840 2.332 18.547 -27.266 -99.200 -91.000 TYR 98 0.840 9.430 32.032 -1.221 -99.200 -91.000 PHE 102 1.000 17.020 23.470 12.551 -99.200 -91.000 HIS 125 0.900 12.386 32.387 7.209 -99.200 -91.000 PHE 128 1.000 9.061 29.308 3.644 -99.200 -91.000 PHE 131 1.000 7.483 24.402 5.930 -99.200 -91.000 HIS 144 0.900 8.222 11.291 2.396 -99.200 -91.000 HIS 149 0.900 5.748 26.146 10.686 -99.200 -91.000 PHE 153 1.000 7.582 16.354 5.252 -99.200 -91.000 TYR 166 0.840 16.004 11.690 3.737 -99.200 -91.000 TYR 169 0.840 14.711 22.412 -1.296 -99.200 -91.000 TRP 171 1.040 6.884 24.329 -1.697 -99.200 -91.000 TRP6 171 1.020 4.852 23.805 -2.751 -99.200 -91.000 TYR 172 0.840 4.669 32.203 1.150 -99.200 -91.000 TYR 177 0.840 5.502 23.859 -10.942 -99.200 -91.000 TRP 179 1.040 9.563 24.378 -4.349 -99.200 -91.000 TRP6 179 1.020 10.105 22.081 -4.047 -99.200 -91.000 PHE 181 1.000 19.199 30.967 -0.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uctA1 GLN 2 HA 0.00 -0.04 0.14 -0.75 4.36 3.71 1uctA1 GLN 2 HB2 0.00 -0.01 0.11 -0.04 2.15 2.21 1uctA1 GLN 2 HB3 -0.01 0.01 0.08 -0.04 2.02 2.05 1uctA1 GLN 2 HG2 0.06 -0.00 0.03 -0.04 2.40 2.45 1uctA1 GLN 2 HG3 0.14 0.01 -0.01 -0.04 2.39 2.49 1uctA1 GLN 2 HE21 0.11 0.01 -0.01 -0.04 6.97 7.04 1uctA1 GLN 2 HE22 0.08 -0.00 -0.00 -0.04 7.69 7.73 1uctA1 GLU 3 H 0.08 0.21 0.09 -0.55 8.60 8.44 1uctA1 GLU 3 HA 0.28 0.10 0.26 -0.75 4.29 4.17 1uctA1 GLU 3 HB2 0.08 0.01 0.14 -0.04 2.09 2.28 1uctA1 GLU 3 HB3 0.07 0.00 -0.03 -0.04 1.99 2.00 1uctA1 GLU 3 HG2 0.16 0.07 0.10 -0.04 2.34 2.62 1uctA1 GLU 3 HG3 0.12 0.00 0.05 -0.04 2.34 2.47 1uctA1 GLY 4 H -0.00 0.05 -0.41 -0.55 8.43 7.51 1uctA1 GLY 4 HA2 -0.01 0.07 0.28 -0.51 4.01 3.84 1uctA1 GLY 4 HA3 -0.03 -0.01 0.22 -0.51 4.01 3.68 1uctA1 ASP 5 H -0.26 0.60 -0.35 -0.55 8.40 7.84 1uctA1 ASP 5 HA -0.25 0.07 0.62 -0.75 4.63 4.31 1uctA1 ASP 5 HB2 -1.27 0.10 0.04 -0.04 2.71 1.54 1uctA1 ASP 5 HB3 -0.59 -0.05 0.12 -0.04 2.70 2.14 1uctA1 PHE 6 H -0.09 0.47 -0.40 -0.55 8.34 7.78 1uctA1 PHE 6 HA 0.00 0.18 0.88 -0.75 4.62 4.92 1uctA1 PHE 6 HB2 0.01 -0.01 0.16 -0.04 3.15 3.27 1uctA1 PHE 6 HB3 0.01 -0.01 0.06 -0.04 3.06 3.08 1uctA1 PHE 6 HD2 0.01 0.02 -0.09 -0.04 7.28 7.18 1uctA1 PHE 6 HE2 0.01 -0.03 -0.09 -0.04 7.38 7.22 1uctA1 PHE 6 HZ 0.01 -0.04 -0.05 -0.04 7.32 7.19 1uctA1 PRO 7 HA 0.06 -0.02 0.43 -0.51 4.44 4.40 1uctA1 PRO 7 HB2 0.03 0.03 -0.04 -0.04 2.28 2.27 1uctA1 PRO 7 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 1uctA1 PRO 7 HG2 0.02 -0.01 0.04 -0.04 2.03 2.04 1uctA1 PRO 7 HG3 0.01 -0.00 0.03 -0.04 2.03 2.02 1uctA1 PRO 7 HD2 0.02 0.18 -0.02 -0.04 3.68 3.82 1uctA1 PRO 7 HD3 -0.02 0.22 -0.18 -0.04 3.65 3.64 1uctA1 MET 8 H 0.06 0.05 0.20 -0.55 8.47 8.23 1uctA1 MET 8 HA 0.02 0.20 0.83 -0.75 4.52 4.81 1uctA1 MET 8 HB2 0.06 -0.04 -0.07 -0.04 2.15 2.06 1uctA1 MET 8 HB3 0.05 0.14 0.09 -0.04 2.03 2.27 1uctA1 MET 8 HG2 0.07 0.15 -0.05 -0.04 2.63 2.76 1uctA1 MET 8 HG3 0.07 -0.09 0.07 -0.04 2.56 2.57 1uctA1 MET 8 HE3 0.06 -0.04 0.03 -0.04 2.10 2.11 1uctA1 PRO 9 HA -0.14 0.01 0.45 -0.51 4.44 4.26 1uctA1 PRO 9 HB2 -0.03 -0.04 0.05 -0.04 2.28 2.22 1uctA1 PRO 9 HB3 -0.25 0.10 0.03 -0.04 2.02 1.87 1uctA1 PRO 9 HG2 -0.48 0.03 -0.06 -0.04 2.03 1.47 1uctA1 PRO 9 HG3 -0.28 0.02 -0.01 -0.04 2.03 1.71 1uctA1 PRO 9 HD2 -0.03 0.34 0.31 -0.04 3.68 4.26 1uctA1 PRO 9 HD3 -0.08 0.15 0.21 -0.04 3.65 3.89 1uctA1 PHE 10 H -0.27 0.06 0.22 -0.55 8.34 7.80 1uctA1 PHE 10 HA 0.04 0.13 0.61 -0.75 4.62 4.64 1uctA1 PHE 10 HB2 0.02 0.06 0.11 -0.04 3.15 3.30 1uctA1 PHE 10 HB3 0.02 0.03 0.13 -0.04 3.06 3.20 1uctA1 PHE 10 HD2 0.02 0.06 -0.35 -0.04 7.28 6.97 1uctA1 PHE 10 HE2 0.02 0.03 -0.21 -0.04 7.38 7.18 1uctA1 PHE 10 HZ 0.02 0.01 -0.11 -0.04 7.32 7.19 1uctA1 ILE 11 H 0.26 0.37 0.24 -0.55 8.25 8.57 1uctA1 ILE 11 HA 0.25 0.21 0.78 -0.75 4.18 4.66 1uctA1 ILE 11 HB 0.10 0.01 -0.04 -0.04 1.89 1.92 1uctA1 ILE 11 HG12 0.03 -0.03 -0.22 -0.04 1.49 1.23 1uctA1 ILE 11 HG13 0.07 0.06 -0.04 -0.04 1.21 1.26 1uctA1 ILE 11 HG23 0.08 -0.01 -0.29 -0.04 0.93 0.67 1uctA1 ILE 11 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.67 1uctA1 SER 12 H 0.14 0.59 0.30 -0.55 8.46 8.94 1uctA1 SER 12 HA 0.01 0.11 0.68 -0.75 4.49 4.53 1uctA1 SER 12 HB2 -0.07 0.06 0.12 -0.04 3.95 4.01 1uctA1 SER 12 HB3 -0.10 -0.02 -0.23 -0.04 3.93 3.54 1uctA1 ALA 13 H -0.04 0.21 0.24 -0.55 8.40 8.27 1uctA1 ALA 13 HA -0.05 0.07 0.80 -0.75 4.34 4.40 1uctA1 ALA 13 HB3 -0.08 0.08 0.19 -0.04 1.41 1.56 1uctA1 LYS 14 H -0.04 0.72 0.42 -0.55 8.42 8.97 1uctA1 LYS 14 HA -0.03 0.16 0.83 -0.75 4.32 4.53 1uctA1 LYS 14 HB2 -0.02 -0.01 -0.07 -0.04 1.87 1.74 1uctA1 LYS 14 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.73 1uctA1 LYS 14 HG2 -0.01 0.03 -0.33 -0.04 1.46 1.12 1uctA1 LYS 14 HG3 0.01 -0.02 -0.17 -0.04 1.46 1.24 1uctA1 LYS 14 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.58 1uctA1 LYS 14 HD3 -0.03 0.04 0.04 -0.04 1.68 1.69 1uctA1 LYS 14 HE2 0.01 -0.00 -0.10 -0.04 2.99 2.86 1uctA1 LYS 14 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1uctA1 SER 15 H -0.05 0.16 0.20 -0.55 8.46 8.22 1uctA1 SER 15 HA -0.04 0.19 0.71 -0.75 4.49 4.60 1uctA1 SER 15 HB2 -0.04 -0.02 0.20 -0.04 3.95 4.05 1uctA1 SER 15 HB3 -0.04 0.03 -0.01 -0.04 3.93 3.88 1uctA1 SER 16 H -0.04 0.07 0.14 -0.55 8.46 8.08 1uctA1 SER 16 HA -0.06 0.26 0.39 -0.75 4.49 4.33 1uctA1 SER 16 HB2 -0.03 -0.04 0.15 -0.04 3.95 3.99 1uctA1 SER 16 HB3 -0.04 0.02 0.18 -0.04 3.93 4.05 1uctA1 PRO 17 HA -0.15 0.12 0.60 -0.51 4.44 4.49 1uctA1 PRO 17 HB2 -0.16 0.10 0.19 -0.04 2.28 2.37 1uctA1 PRO 17 HB3 -0.12 0.03 0.11 -0.04 2.02 2.00 1uctA1 PRO 17 HG2 -0.12 -0.02 -0.37 -0.04 2.03 1.47 1uctA1 PRO 17 HG3 -0.08 -0.02 -0.47 -0.04 2.03 1.42 1uctA1 PRO 17 HD2 -0.07 0.18 0.03 -0.04 3.68 3.78 1uctA1 PRO 17 HD3 -0.08 0.28 0.08 -0.04 3.65 3.90 1uctA1 VAL 18 H -0.13 0.10 -0.52 -0.55 8.24 7.14 1uctA1 VAL 18 HA -0.40 0.10 0.67 -0.75 4.13 3.73 1uctA1 VAL 18 HB -0.10 -0.03 0.07 -0.04 2.12 2.02 1uctA1 VAL 18 HG13 -0.35 -0.01 -0.21 -0.04 0.97 0.36 1uctA1 VAL 18 HG23 -0.23 0.00 -0.14 -0.04 0.95 0.55 1uctA1 ILE 19 H -0.23 0.71 0.09 -0.55 8.25 8.27 1uctA1 ILE 19 HA -0.07 0.26 1.10 -0.75 4.18 4.72 1uctA1 ILE 19 HB -0.12 0.00 -0.03 -0.04 1.89 1.70 1uctA1 ILE 19 HG12 -0.10 0.14 -0.22 -0.04 1.49 1.27 1uctA1 ILE 19 HG13 -0.15 -0.25 -0.83 -0.04 1.21 -0.06 1uctA1 ILE 19 HG23 -0.07 0.04 -0.22 -0.04 0.93 0.64 1uctA1 ILE 19 HD13 -0.15 -0.02 -0.19 -0.04 0.88 0.48 1uctA1 PRO 20 HA 0.00 0.01 0.40 -0.51 4.44 4.34 1uctA1 PRO 20 HB2 0.06 0.13 0.00 -0.04 2.28 2.43 1uctA1 PRO 20 HB3 0.08 -0.01 0.09 -0.04 2.02 2.15 1uctA1 PRO 20 HG2 0.00 -0.04 0.05 -0.04 2.03 2.01 1uctA1 PRO 20 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 1uctA1 PRO 20 HD2 -0.02 0.12 0.28 -0.04 3.68 4.01 1uctA1 PRO 20 HD3 0.03 0.15 0.18 -0.04 3.65 3.96 1uctA1 LEU 21 H -0.03 0.27 0.24 -0.55 8.37 8.29 1uctA1 LEU 21 HA -0.02 0.04 0.39 -0.75 4.35 4.00 1uctA1 LEU 21 HB2 -0.06 0.20 0.20 -0.04 1.64 1.94 1uctA1 LEU 21 HB3 0.00 -0.05 0.15 -0.04 1.64 1.70 1uctA1 LEU 21 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 1uctA1 LEU 21 HD13 -0.01 0.02 0.10 -0.04 0.93 0.99 1uctA1 LEU 21 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1uctA1 ASP 22 H 0.01 0.82 0.32 -0.55 8.40 9.01 1uctA1 ASP 22 HA 0.06 -0.01 0.26 -0.75 4.63 4.19 1uctA1 ASP 22 HB2 0.06 -0.08 -0.17 -0.04 2.71 2.48 1uctA1 ASP 22 HB3 0.05 0.19 0.14 -0.04 2.70 3.04 1uctA1 GLY 23 H -0.02 0.55 -0.36 -0.55 8.43 8.05 1uctA1 GLY 23 HA2 -0.05 0.06 0.49 -0.51 4.01 4.01 1uctA1 GLY 23 HA3 -0.04 0.09 0.31 -0.51 4.01 3.86 1uctA1 SER 24 H -0.06 0.25 0.22 -0.55 8.46 8.32 1uctA1 SER 24 HA -0.08 0.22 0.69 -0.75 4.49 4.57 1uctA1 SER 24 HB2 -0.08 0.13 0.20 -0.04 3.95 4.16 1uctA1 SER 24 HB3 -0.14 -0.14 -0.00 -0.04 3.93 3.61 1uctA1 VAL 25 H -0.07 0.58 0.35 -0.55 8.24 8.55 1uctA1 VAL 25 HA -0.07 0.09 0.60 -0.75 4.13 3.99 1uctA1 VAL 25 HB -0.11 0.13 -0.24 -0.04 2.12 1.85 1uctA1 VAL 25 HG13 -0.16 -0.01 -0.20 -0.04 0.97 0.55 1uctA1 VAL 25 HG23 -0.11 0.02 -0.12 -0.04 0.95 0.70 1uctA1 LYS 26 H -0.06 0.16 0.19 -0.55 8.42 8.16 1uctA1 LYS 26 HA -0.02 0.31 1.12 -0.75 4.32 4.98 1uctA1 LYS 26 HB2 -0.03 -0.02 -0.01 -0.04 1.87 1.77 1uctA1 LYS 26 HB3 -0.03 -0.09 0.06 -0.04 1.79 1.69 1uctA1 LYS 26 HG2 -0.00 -0.00 -0.16 -0.04 1.46 1.25 1uctA1 LYS 26 HG3 -0.01 0.16 0.08 -0.04 1.46 1.65 1uctA1 LYS 26 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.55 1uctA1 LYS 26 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.54 1uctA1 LYS 26 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 1uctA1 LYS 26 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.87 1uctA1 ILE 27 H 0.05 0.70 0.37 -0.55 8.25 8.82 1uctA1 ILE 27 HA -0.00 0.23 1.10 -0.75 4.18 4.75 1uctA1 ILE 27 HB -0.01 -0.05 -0.08 -0.04 1.89 1.70 1uctA1 ILE 27 HG12 -0.13 0.05 -0.16 -0.04 1.49 1.20 1uctA1 ILE 27 HG13 -0.11 -0.08 -0.72 -0.04 1.21 0.25 1uctA1 ILE 27 HG23 -0.01 0.01 -0.26 -0.04 0.93 0.63 1uctA1 ILE 27 HD13 -0.36 0.00 -0.25 -0.04 0.88 0.23 1uctA1 GLN 28 H 0.09 0.65 0.34 -0.55 8.47 9.00 1uctA1 GLN 28 HA 0.18 0.31 1.10 -0.75 4.36 5.20 1uctA1 GLN 28 HB2 0.08 -0.05 -0.15 -0.04 2.15 1.99 1uctA1 GLN 28 HB3 0.13 -0.04 0.01 -0.04 2.02 2.09 1uctA1 GLN 28 HG2 0.28 -0.02 -0.43 -0.04 2.40 2.20 1uctA1 GLN 28 HG3 0.11 0.22 -0.21 -0.04 2.39 2.47 1uctA1 GLN 28 HE21 0.05 -0.06 -0.06 -0.04 6.97 6.87 1uctA1 GLN 28 HE22 0.05 0.10 -0.09 -0.04 7.69 7.71 1uctA1 CYS 29 H 0.20 0.73 0.19 -0.55 8.50 9.08 1uctA1 CYS 29 HA 0.13 0.17 0.96 -0.75 4.58 5.09 1uctA1 CYS 29 HB2 0.15 0.00 -0.02 -0.04 2.97 3.06 1uctA1 CYS 29 HB3 0.07 0.08 -0.06 -0.04 2.97 3.02 1uctA1 GLN 30 H -0.43 0.54 0.17 -0.55 8.47 8.20 1uctA1 GLN 30 HA -0.56 -0.00 0.41 -0.75 4.36 3.46 1uctA1 GLN 30 HB2 -2.21 -0.09 0.18 -0.04 2.15 -0.01 1uctA1 GLN 30 HB3 -0.54 -0.04 0.16 -0.04 2.02 1.56 1uctA1 GLN 30 HG2 -0.29 0.24 -0.12 -0.04 2.40 2.18 1uctA1 GLN 30 HG3 -0.42 -0.04 0.08 -0.04 2.39 1.97 1uctA1 GLN 30 HE21 0.06 0.00 0.01 -0.04 6.97 7.00 1uctA1 GLN 30 HE22 -0.02 0.01 0.02 -0.04 7.69 7.66 1uctA1 ALA 31 H -0.12 0.05 0.17 -0.55 8.40 7.95 1uctA1 ALA 31 HA 0.05 0.11 0.46 -0.75 4.34 4.20 1uctA1 ALA 31 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 1uctA1 ILE 32 H 0.03 0.29 0.05 -0.55 8.25 8.07 1uctA1 ILE 32 HA -0.14 0.13 0.72 -0.75 4.18 4.14 1uctA1 ILE 32 HB -0.19 0.00 0.12 -0.04 1.89 1.78 1uctA1 ILE 32 HG12 -0.36 0.05 -0.05 -0.04 1.49 1.08 1uctA1 ILE 32 HG13 -0.73 0.12 -0.29 -0.04 1.21 0.27 1uctA1 ILE 32 HG23 -0.17 -0.04 -0.11 -0.04 0.93 0.56 1uctA1 ILE 32 HD13 -0.88 -0.00 -0.10 -0.04 0.88 -0.14 1uctA1 ARG 33 H -0.05 0.19 -0.01 -0.55 8.46 8.04 1uctA1 ARG 33 HA -0.02 0.13 0.31 -0.75 4.34 4.01 1uctA1 ARG 33 HB2 -0.03 -0.05 0.05 -0.04 1.90 1.83 1uctA1 ARG 33 HB3 -0.01 0.04 -0.01 -0.04 1.80 1.77 1uctA1 ARG 33 HG2 -0.02 0.06 0.01 -0.04 1.67 1.69 1uctA1 ARG 33 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.60 1uctA1 ARG 33 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1uctA1 ARG 33 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.17 1uctA1 GLU 34 H -0.04 0.03 -0.28 -0.55 8.60 7.76 1uctA1 GLU 34 HA -0.00 0.16 0.57 -0.75 4.29 4.27 1uctA1 GLU 34 HB2 -0.04 0.00 -0.03 -0.04 2.09 1.98 1uctA1 GLU 34 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.01 1uctA1 GLU 34 HG2 -0.01 0.00 -0.00 -0.04 2.34 2.28 1uctA1 GLU 34 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.26 1uctA1 ALA 35 H -0.01 0.50 -0.33 -0.55 8.40 8.00 1uctA1 ALA 35 HA -0.05 0.09 0.61 -0.75 4.34 4.24 1uctA1 ALA 35 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 1uctA1 TYR 36 H -0.10 0.36 0.42 -0.55 8.29 8.42 1uctA1 TYR 36 HA -0.02 0.11 0.50 -0.75 4.56 4.39 1uctA1 TYR 36 HB2 -0.03 -0.03 0.14 -0.04 3.06 3.10 1uctA1 TYR 36 HB3 -0.04 -0.04 0.15 -0.04 2.98 3.01 1uctA1 TYR 36 HD2 -0.04 -0.09 -0.10 -0.04 7.15 6.88 1uctA1 TYR 36 HE2 -0.01 0.11 -0.12 -0.04 6.85 6.79 1uctA1 LEU 37 H -0.53 0.23 -0.00 -0.55 8.37 7.52 1uctA1 LEU 37 HA -0.10 0.15 0.69 -0.75 4.35 4.34 1uctA1 LEU 37 HB2 -0.05 0.08 -0.16 -0.04 1.64 1.47 1uctA1 LEU 37 HB3 -0.62 -0.07 0.01 -0.04 1.64 0.92 1uctA1 LEU 37 HG -0.20 0.01 -0.43 -0.04 1.64 0.98 1uctA1 LEU 37 HD13 -0.03 -0.01 0.00 -0.04 0.93 0.85 1uctA1 LEU 37 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 1uctA1 THR 38 H -0.10 0.29 0.16 -0.55 8.28 8.08 1uctA1 THR 38 HA -0.36 0.33 1.05 -0.75 4.39 4.65 1uctA1 THR 38 HB -0.04 -0.01 0.07 -0.04 4.32 4.30 1uctA1 THR 38 HG23 -0.43 -0.00 -0.20 -0.04 1.22 0.55 1uctA1 GLN 39 H -0.36 0.63 0.30 -0.55 8.47 8.50 1uctA1 GLN 39 HA 0.01 0.16 0.84 -0.75 4.36 4.61 1uctA1 GLN 39 HB2 -0.21 -0.01 -0.03 -0.04 2.15 1.86 1uctA1 GLN 39 HB3 -0.13 0.07 -0.03 -0.04 2.02 1.89 1uctA1 GLN 39 HG2 -0.02 0.04 -0.02 -0.04 2.40 2.37 1uctA1 GLN 39 HG3 -0.12 -0.06 -0.40 -0.04 2.39 1.78 1uctA1 GLN 39 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 1uctA1 GLN 39 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1uctA1 LEU 40 H -0.56 0.19 0.12 -0.55 8.37 7.57 1uctA1 LEU 40 HA -0.46 0.04 0.57 -0.75 4.35 3.74 1uctA1 LEU 40 HB2 -1.70 -0.04 -0.06 -0.04 1.64 -0.20 1uctA1 LEU 40 HB3 -0.57 0.14 0.10 -0.04 1.64 1.27 1uctA1 LEU 40 HG -0.00 0.07 -0.39 -0.04 1.64 1.28 1uctA1 LEU 40 HD13 -0.19 -0.01 -0.22 -0.04 0.93 0.47 1uctA1 LEU 40 HD23 -0.20 -0.00 -0.24 -0.04 0.89 0.41 1uctA1 MET 41 H -0.08 0.52 0.23 -0.55 8.47 8.59 1uctA1 MET 41 HA -0.05 0.28 0.89 -0.75 4.52 4.88 1uctA1 MET 41 HB2 0.17 0.08 -0.00 -0.04 2.15 2.35 1uctA1 MET 41 HB3 0.16 -0.07 -0.11 -0.04 2.03 1.96 1uctA1 MET 41 HG2 -0.14 0.05 -0.20 -0.04 2.63 2.30 1uctA1 MET 41 HG3 -0.06 -0.04 -0.20 -0.04 2.56 2.22 1uctA1 MET 41 HE3 -0.03 -0.02 -0.35 -0.04 2.10 1.66 1uctA1 ILE 42 H -0.15 0.54 0.28 -0.55 8.25 8.37 1uctA1 ILE 42 HA -0.82 0.22 0.93 -0.75 4.18 3.76 1uctA1 ILE 42 HB -0.76 -0.04 -0.07 -0.04 1.89 0.98 1uctA1 ILE 42 HG12 -0.39 0.05 -0.22 -0.04 1.49 0.89 1uctA1 ILE 42 HG13 -0.87 0.06 -0.10 -0.04 1.21 0.27 1uctA1 ILE 42 HG23 -0.19 0.02 -0.06 -0.04 0.93 0.66 1uctA1 ILE 42 HD13 -0.28 0.02 -0.18 -0.04 0.88 0.40 1uctA1 ILE 43 H -0.37 0.69 0.29 -0.55 8.25 8.31 1uctA1 ILE 43 HA -0.41 0.26 0.93 -0.75 4.18 4.21 1uctA1 ILE 43 HB -0.29 -0.07 -0.02 -0.04 1.89 1.47 1uctA1 ILE 43 HG12 -0.55 -0.02 -0.30 -0.04 1.49 0.58 1uctA1 ILE 43 HG13 -0.20 0.06 -0.20 -0.04 1.21 0.83 1uctA1 ILE 43 HG23 -0.72 -0.01 -0.30 -0.04 0.93 -0.14 1uctA1 ILE 43 HD13 -0.06 -0.02 -0.26 -0.04 0.88 0.49 1uctA1 LYS 44 H -0.27 0.76 0.20 -0.55 8.42 8.56 1uctA1 LYS 44 HA -0.13 0.12 0.82 -0.75 4.32 4.37 1uctA1 LYS 44 HB2 -0.11 -0.02 0.12 -0.04 1.87 1.82 1uctA1 LYS 44 HB3 -0.08 -0.05 0.02 -0.04 1.79 1.64 1uctA1 LYS 44 HG2 -0.15 0.03 -0.39 -0.04 1.46 0.91 1uctA1 LYS 44 HG3 -0.09 -0.04 -0.08 -0.04 1.46 1.21 1uctA1 LYS 44 HD2 -0.08 -0.09 0.03 -0.04 1.69 1.51 1uctA1 LYS 44 HD3 -0.14 0.20 -0.01 -0.04 1.68 1.69 1uctA1 LYS 44 HE2 -0.14 0.02 -0.08 -0.04 2.99 2.75 1uctA1 LYS 44 HE3 -0.08 -0.10 -0.01 -0.04 2.99 2.76 1uctA1 ASN 45 H -0.09 0.17 0.08 -0.55 8.53 8.15 1uctA1 ASN 45 HA -0.06 0.04 0.33 -0.75 4.76 4.32 1uctA1 ASN 45 HB2 -0.06 0.18 0.15 -0.04 2.88 3.11 1uctA1 ASN 45 HB3 -0.05 -0.03 0.21 -0.04 2.79 2.88 1uctA1 ASN 45 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.94 1uctA1 ASN 45 HD22 -0.04 0.04 -0.12 -0.04 7.74 7.58 1uctA1 SER 46 H -0.07 0.11 0.18 -0.55 8.46 8.13 1uctA1 SER 46 HA -0.19 0.24 0.81 -0.75 4.49 4.59 1uctA1 SER 46 HB2 -0.03 -0.05 0.07 -0.04 3.95 3.90 1uctA1 SER 46 HB3 -0.02 0.00 0.20 -0.04 3.93 4.07 1uctA1 THR 47 H -0.17 0.74 -0.02 -0.55 8.28 8.28 1uctA1 THR 47 HA -0.00 0.15 0.93 -0.75 4.39 4.71 1uctA1 THR 47 HB -0.08 0.07 0.15 -0.04 4.32 4.42 1uctA1 THR 47 HG23 -0.01 -0.00 -0.17 -0.04 1.22 1.00 1uctA1 TYR 48 H 0.17 0.18 0.13 -0.55 8.29 8.22 1uctA1 TYR 48 HA -0.08 0.28 0.79 -0.75 4.56 4.80 1uctA1 TYR 48 HB2 0.03 -0.04 0.03 -0.04 3.06 3.04 1uctA1 TYR 48 HB3 -0.01 0.02 -0.14 -0.04 2.98 2.80 1uctA1 TYR 48 HD2 -0.02 0.01 -0.21 -0.04 7.15 6.89 1uctA1 TYR 48 HE2 -0.19 0.01 -0.19 -0.04 6.85 6.43 1uctA1 ARG 49 H -0.03 0.60 0.27 -0.55 8.46 8.75 1uctA1 ARG 49 HA 0.00 0.08 0.85 -0.75 4.34 4.52 1uctA1 ARG 49 HB2 -0.07 0.04 0.05 -0.04 1.90 1.88 1uctA1 ARG 49 HB3 -0.03 0.03 0.03 -0.04 1.80 1.79 1uctA1 ARG 49 HG2 -0.01 0.02 -0.15 -0.04 1.67 1.49 1uctA1 ARG 49 HG3 -0.05 -0.02 -0.48 -0.04 1.67 1.07 1uctA1 ARG 49 HD2 -0.06 0.03 -0.09 -0.04 3.22 3.06 1uctA1 ARG 49 HD3 -0.03 -0.00 -0.05 -0.04 3.22 3.09 1uctA1 GLU 50 H -0.02 0.07 0.12 -0.55 8.60 8.23 1uctA1 GLU 50 HA -0.05 0.19 0.44 -0.75 4.29 4.11 1uctA1 GLU 50 HB2 -0.01 -0.04 0.04 -0.04 2.09 2.03 1uctA1 GLU 50 HB3 -0.02 0.05 0.05 -0.04 1.99 2.03 1uctA1 GLU 50 HG2 -0.03 -0.00 0.01 -0.04 2.34 2.28 1uctA1 GLU 50 HG3 -0.06 0.02 -0.01 -0.04 2.34 2.26 1uctA1 ILE 51 H -0.04 0.58 0.34 -0.55 8.25 8.59 1uctA1 ILE 51 HA 0.01 0.08 0.59 -0.75 4.18 4.10 1uctA1 ILE 51 HB -0.01 0.11 -0.18 -0.04 1.89 1.77 1uctA1 ILE 51 HG12 0.09 -0.03 -0.08 -0.04 1.49 1.42 1uctA1 ILE 51 HG13 0.04 -0.05 0.11 -0.04 1.21 1.27 1uctA1 ILE 51 HG23 0.13 0.00 -0.30 -0.04 0.93 0.72 1uctA1 ILE 51 HD13 0.13 0.01 -0.08 -0.04 0.88 0.90 1uctA1 GLY 52 H 0.04 0.08 0.11 -0.55 8.43 8.11 1uctA1 GLY 52 HA2 0.05 0.03 0.42 -0.51 4.01 4.00 1uctA1 GLY 52 HA3 0.07 0.07 0.36 -0.51 4.01 4.01 1uctA1 ARG 53 H 0.09 0.46 0.34 -0.55 8.46 8.80 1uctA1 ARG 53 HA 0.07 0.17 1.04 -0.75 4.34 4.86 1uctA1 ARG 53 HB2 0.03 -0.02 0.01 -0.04 1.90 1.88 1uctA1 ARG 53 HB3 0.03 -0.01 0.19 -0.04 1.80 1.97 1uctA1 ARG 53 HG2 -0.01 0.08 -0.33 -0.04 1.67 1.36 1uctA1 ARG 53 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 1uctA1 ARG 53 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1uctA1 ARG 53 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.17 1uctA1 ARG 54 H 0.04 0.14 0.15 -0.55 8.46 8.24 1uctA1 ARG 54 HA -0.45 0.15 0.64 -0.75 4.34 3.92 1uctA1 ARG 54 HB2 -0.03 -0.01 0.13 -0.04 1.90 1.95 1uctA1 ARG 54 HB3 -0.07 -0.07 0.14 -0.04 1.80 1.76 1uctA1 ARG 54 HG2 -0.15 -0.04 -0.01 -0.04 1.67 1.44 1uctA1 ARG 54 HG3 -0.22 0.13 -0.29 -0.04 1.67 1.25 1uctA1 ARG 54 HD2 -1.02 0.22 0.16 -0.04 3.22 2.54 1uctA1 ARG 54 HD3 -0.71 -0.04 0.01 -0.04 3.22 2.44 1uctA1 LEU 55 H -0.33 0.72 0.41 -0.55 8.37 8.63 1uctA1 LEU 55 HA -0.09 0.01 0.64 -0.75 4.35 4.16 1uctA1 LEU 55 HB2 -0.15 0.01 0.14 -0.04 1.64 1.61 1uctA1 LEU 55 HB3 -0.08 0.00 0.01 -0.04 1.64 1.53 1uctA1 LEU 55 HG -0.10 0.04 -0.21 -0.04 1.64 1.32 1uctA1 LEU 55 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1uctA1 LEU 55 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 1uctA1 LYS 56 H -0.06 0.06 0.08 -0.55 8.42 7.94 1uctA1 LYS 56 HA -0.07 0.28 0.75 -0.75 4.32 4.53 1uctA1 LYS 56 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.85 1uctA1 LYS 56 HB3 -0.04 0.02 0.05 -0.04 1.79 1.78 1uctA1 LYS 56 HG2 -0.05 0.09 -0.09 -0.04 1.46 1.36 1uctA1 LYS 56 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.36 1uctA1 LYS 56 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.55 1uctA1 LYS 56 HD3 -0.08 0.07 -0.31 -0.04 1.68 1.32 1uctA1 LYS 56 HE2 -0.04 0.10 -0.05 -0.04 2.99 2.96 1uctA1 LYS 56 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1uctA1 THR 61 HA 0.01 -0.11 0.26 -0.75 4.39 3.79 1uctA1 THR 61 HB -0.02 -0.02 0.35 -0.04 4.32 4.59 1uctA1 THR 61 HG23 -0.03 0.00 -25.92 -0.04 1.22 -24.77 1uctA1 ASP 62 H 0.03 0.05 0.06 -0.55 8.40 8.00 1uctA1 ASP 62 HA -0.00 0.03 0.59 -0.75 4.63 4.50 1uctA1 ASP 62 HB2 0.10 -0.06 0.06 -0.04 2.71 2.78 1uctA1 ASP 62 HB3 0.07 0.31 -0.07 -0.04 2.70 2.96 1uctA1 PRO 63 HA -0.15 0.04 0.37 -0.51 4.44 4.19 1uctA1 PRO 63 HB2 -0.07 -0.04 -0.08 -0.04 2.28 2.05 1uctA1 PRO 63 HB3 -0.11 0.04 0.08 -0.04 2.02 1.99 1uctA1 PRO 63 HG2 0.11 -0.00 -0.04 -0.04 2.03 2.06 1uctA1 PRO 63 HG3 0.04 -0.01 -0.02 -0.04 2.03 2.00 1uctA1 PRO 63 HD2 0.02 0.03 0.11 -0.04 3.68 3.79 1uctA1 PRO 63 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 1uctA1 GLU 64 H -0.32 0.21 0.27 -0.55 8.60 8.21 1uctA1 GLU 64 HA 0.01 0.28 1.20 -0.75 4.29 5.02 1uctA1 GLU 64 HB2 -0.13 -0.05 0.13 -0.04 2.09 2.00 1uctA1 GLU 64 HB3 -0.05 -0.00 0.07 -0.04 1.99 1.96 1uctA1 GLU 64 HG2 0.01 0.05 -0.15 -0.04 2.34 2.20 1uctA1 GLU 64 HG3 -0.05 0.13 -0.09 -0.04 2.34 2.30 1uctA1 PHE 65 H 0.19 0.82 0.45 -0.55 8.34 9.25 1uctA1 PHE 65 HA -0.03 0.32 1.04 -0.75 4.62 5.19 1uctA1 PHE 65 HB2 -0.05 -0.05 -0.07 -0.04 3.15 2.93 1uctA1 PHE 65 HB3 -0.04 -0.04 -0.05 -0.04 3.06 2.89 1uctA1 PHE 65 HD2 -0.04 0.07 -0.25 -0.04 7.28 7.01 1uctA1 PHE 65 HE2 -0.08 0.06 -0.16 -0.04 7.38 7.15 1uctA1 PHE 65 HZ -0.13 0.06 -0.32 -0.04 7.32 6.88 1uctA1 VAL 66 H 0.10 0.39 0.34 -0.55 8.24 8.53 1uctA1 VAL 66 HA 0.01 0.29 1.16 -0.75 4.13 4.84 1uctA1 VAL 66 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 1uctA1 VAL 66 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.65 1uctA1 VAL 66 HG23 -0.02 -0.01 -0.17 -0.04 0.95 0.71 1uctA1 ILE 67 H -0.04 0.70 0.30 -0.55 8.25 8.66 1uctA1 ILE 67 HA 0.01 0.05 0.93 -0.75 4.18 4.41 1uctA1 ILE 67 HB -0.08 -0.03 0.07 -0.04 1.89 1.81 1uctA1 ILE 67 HG12 0.00 -0.04 -0.18 -0.04 1.49 1.23 1uctA1 ILE 67 HG13 -0.07 -0.06 -0.27 -0.04 1.21 0.77 1uctA1 ILE 67 HG23 0.01 0.04 -0.13 -0.04 0.93 0.81 1uctA1 ILE 67 HD13 -0.20 0.02 -0.19 -0.04 0.88 0.47 1uctA1 ASP 68 H 0.01 0.14 0.11 -0.55 8.40 8.11 1uctA1 ASP 68 HA -0.12 0.13 0.82 -0.75 4.63 4.70 1uctA1 ASP 68 HB2 0.05 -0.00 0.02 -0.04 2.71 2.74 1uctA1 ASP 68 HB3 -0.31 0.01 0.05 -0.04 2.70 2.41 1uctA1 HIS 69 H -0.44 0.15 0.05 -0.55 8.41 7.61 1uctA1 HIS 69 HA -0.01 0.17 0.28 -0.75 4.63 4.32 1uctA1 HIS 69 HB2 -0.00 0.06 -0.10 -0.04 3.26 3.18 1uctA1 HIS 69 HB3 -0.00 -0.04 0.10 -0.04 3.20 3.22 1uctA1 HIS 69 HD2 -0.00 -0.02 -0.19 -0.04 6.97 6.72 1uctA1 HIS 69 HE1 0.00 -0.01 0.02 -0.04 7.75 7.71 1uctA1 MET 70 H -0.02 0.67 -0.24 -0.55 8.47 8.33 1uctA1 MET 70 HA 0.00 0.06 0.29 -0.75 4.52 4.12 1uctA1 MET 70 HB2 -0.04 -0.05 -0.15 -0.04 2.15 1.86 1uctA1 MET 70 HB3 -0.04 0.03 -0.23 -0.04 2.03 1.74 1uctA1 MET 70 HG2 -0.05 0.05 -0.40 -0.04 2.63 2.19 1uctA1 MET 70 HG3 -0.08 -0.01 -0.39 -0.04 2.56 2.05 1uctA1 MET 70 HE3 -0.05 0.04 -0.32 -0.04 2.10 1.73 1uctA1 ASP 71 H 0.00 0.20 0.18 -0.55 8.40 8.24 1uctA1 ASP 71 HA -0.00 0.16 0.75 -0.75 4.63 4.78 1uctA1 ASP 71 HB2 0.00 -0.11 0.16 -0.04 2.71 2.72 1uctA1 ASP 71 HB3 0.02 0.13 -0.05 -0.04 2.70 2.75 1uctA1 ALA 72 H -0.01 0.18 0.12 -0.55 8.40 8.14 1uctA1 ALA 72 HA -0.01 0.11 0.34 -0.75 4.34 4.02 1uctA1 ALA 72 HB3 -0.01 0.02 0.08 -0.04 1.41 1.47 1uctA1 ASN 73 H -0.01 0.03 -0.26 -0.55 8.53 7.75 1uctA1 ASN 73 HA -0.02 0.12 0.42 -0.75 4.76 4.53 1uctA1 ASN 73 HB2 -0.01 -0.02 -0.02 -0.04 2.88 2.78 1uctA1 ASN 73 HB3 -0.03 0.06 0.03 -0.04 2.79 2.81 1uctA1 ASN 73 HD21 -0.01 -0.00 -0.00 -0.04 7.03 6.98 1uctA1 ASN 73 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 1uctA1 LYS 74 H -0.01 0.40 -0.37 -0.55 8.42 7.88 1uctA1 LYS 74 HA -0.02 0.19 0.69 -0.75 4.32 4.42 1uctA1 LYS 74 HB2 0.01 -0.06 0.04 -0.04 1.87 1.83 1uctA1 LYS 74 HB3 0.09 -0.01 0.04 -0.04 1.79 1.88 1uctA1 LYS 74 HG2 0.03 0.05 -0.10 -0.04 1.46 1.40 1uctA1 LYS 74 HG3 0.01 -0.13 -0.14 -0.04 1.46 1.16 1uctA1 LYS 74 HD2 0.03 -0.04 0.03 -0.04 1.69 1.66 1uctA1 LYS 74 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.59 1uctA1 LYS 74 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.91 1uctA1 LYS 74 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.89 1uctA1 ALA 75 H -0.04 0.33 -0.33 -0.55 8.40 7.82 1uctA1 ALA 75 HA -0.08 0.08 0.45 -0.75 4.34 4.04 1uctA1 ALA 75 HB3 -0.04 -0.00 0.05 -0.04 1.41 1.38 1uctA1 GLY 76 H -0.31 0.54 0.35 -0.55 8.43 8.47 1uctA1 GLY 76 HA2 -1.42 -0.05 0.33 -0.51 4.01 2.36 1uctA1 GLY 76 HA3 -0.43 0.21 0.81 -0.51 4.01 4.08 1uctA1 ARG 77 H -0.39 0.21 0.21 -0.55 8.46 7.93 1uctA1 ARG 77 HA -0.13 0.28 0.92 -0.75 4.34 4.66 1uctA1 ARG 77 HB2 -0.18 0.00 0.15 -0.04 1.90 1.84 1uctA1 ARG 77 HB3 -0.09 0.03 -0.02 -0.04 1.80 1.68 1uctA1 ARG 77 HG2 -0.03 0.03 -0.08 -0.04 1.67 1.54 1uctA1 ARG 77 HG3 -0.28 -0.09 -0.13 -0.04 1.67 1.12 1uctA1 ARG 77 HD2 0.11 -0.01 -0.05 -0.04 3.22 3.23 1uctA1 ARG 77 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.17 1uctA1 TYR 78 H 0.11 0.69 0.43 -0.55 8.29 8.97 1uctA1 TYR 78 HA -0.06 0.28 1.12 -0.75 4.56 5.14 1uctA1 TYR 78 HB2 -0.09 -0.05 0.03 -0.04 3.06 2.91 1uctA1 TYR 78 HB3 -0.10 -0.04 -0.11 -0.04 2.98 2.69 1uctA1 TYR 78 HD2 -0.15 0.04 -0.30 -0.04 7.15 6.70 1uctA1 TYR 78 HE2 -0.14 0.02 -0.22 -0.04 6.85 6.47 1uctA1 GLN 79 H 0.10 0.60 0.26 -0.55 8.47 8.88 1uctA1 GLN 79 HA 0.08 0.21 0.66 -0.75 4.36 4.56 1uctA1 GLN 79 HB2 0.26 -0.08 -0.12 -0.04 2.15 2.17 1uctA1 GLN 79 HB3 0.20 0.09 -0.06 -0.04 2.02 2.21 1uctA1 GLN 79 HG2 0.11 0.27 -0.37 -0.04 2.40 2.37 1uctA1 GLN 79 HG3 0.10 -0.08 -0.48 -0.04 2.39 1.89 1uctA1 GLN 79 HE21 -0.00 -0.10 -0.09 -0.04 6.97 6.74 1uctA1 GLN 79 HE22 0.11 0.53 -0.05 -0.04 7.69 8.24 1uctA1 CYS 80 H -0.01 0.15 0.17 -0.55 8.50 8.26 1uctA1 CYS 80 HA -0.29 0.15 0.84 -0.75 4.58 4.53 1uctA1 CYS 80 HB2 -0.16 -0.03 0.11 -0.04 2.97 2.84 1uctA1 CYS 80 HB3 -0.66 0.04 -0.13 -0.04 2.97 2.18 1uctA1 GLN 81 H -0.42 0.80 0.38 -0.55 8.47 8.69 1uctA1 GLN 81 HA -0.70 0.29 1.02 -0.75 4.36 4.22 1uctA1 GLN 81 HB2 -0.38 0.00 -0.11 -0.04 2.15 1.62 1uctA1 GLN 81 HB3 -0.43 -0.06 0.06 -0.04 2.02 1.56 1uctA1 GLN 81 HG2 -0.80 0.03 -0.29 -0.04 2.40 1.29 1uctA1 GLN 81 HG3 -1.08 0.03 -0.04 -0.04 2.39 1.25 1uctA1 GLN 81 HE21 -0.32 -0.02 -0.09 -0.04 6.97 6.50 1uctA1 GLN 81 HE22 -0.26 0.02 -0.10 -0.04 7.69 7.30 1uctA1 TYR 82 H -0.30 0.74 0.35 -0.55 8.29 8.52 1uctA1 TYR 82 HA -0.28 0.28 1.06 -0.75 4.56 4.87 1uctA1 TYR 82 HB2 -0.23 -0.08 0.05 -0.04 3.06 2.75 1uctA1 TYR 82 HB3 -0.19 -0.00 -0.05 -0.04 2.98 2.69 1uctA1 TYR 82 HD2 -0.19 0.08 -0.19 -0.04 7.15 6.81 1uctA1 TYR 82 HE2 -0.10 0.02 -0.19 -0.04 6.85 6.54 1uctA1 ARG 83 H -0.35 0.68 0.35 -0.55 8.46 8.59 1uctA1 ARG 83 HA -0.03 0.29 1.02 -0.75 4.34 4.87 1uctA1 ARG 83 HB2 -1.10 -0.12 0.17 -0.04 1.90 0.81 1uctA1 ARG 83 HB3 -0.15 0.07 0.01 -0.04 1.80 1.68 1uctA1 ARG 83 HG2 -0.64 0.04 -0.18 -0.04 1.67 0.86 1uctA1 ARG 83 HG3 -0.48 0.03 -0.17 -0.04 1.67 1.00 1uctA1 ARG 83 HD2 -0.13 -0.03 -0.08 -0.04 3.22 2.94 1uctA1 ARG 83 HD3 0.19 0.03 -0.08 -0.04 3.22 3.31 1uctA1 ILE 84 H 0.01 0.71 0.22 -0.55 8.25 8.64 1uctA1 ILE 84 HA 0.02 0.11 0.97 -0.75 4.18 4.53 1uctA1 ILE 84 HB -0.06 -0.01 0.03 -0.04 1.89 1.80 1uctA1 ILE 84 HG12 -0.05 0.01 -0.39 -0.04 1.49 1.01 1uctA1 ILE 84 HG13 -0.06 -0.08 -0.71 -0.04 1.21 0.32 1uctA1 ILE 84 HG23 -0.03 0.03 -0.15 -0.04 0.93 0.73 1uctA1 ILE 84 HD13 -0.10 0.00 -0.19 -0.04 0.88 0.56 1uctA1 GLY 85 H 0.13 0.17 0.18 -0.55 8.43 8.36 1uctA1 GLY 85 HA2 -0.07 0.05 0.38 -0.51 4.01 3.86 1uctA1 GLY 85 HA3 -0.01 0.02 0.46 -0.51 4.01 3.98 1uctA1 HIS 86 H 0.16 0.09 0.19 -0.55 8.41 8.31 1uctA1 HIS 86 HA 0.09 0.21 0.53 -0.75 4.63 4.70 1uctA1 HIS 86 HB2 0.18 -0.02 0.12 -0.04 3.26 3.49 1uctA1 HIS 86 HB3 0.10 0.04 0.07 -0.04 3.20 3.36 1uctA1 HIS 86 HD2 -0.01 0.03 0.02 -0.04 6.97 6.96 1uctA1 HIS 86 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 1uctA1 TYR 87 H -0.06 0.02 -0.01 -0.55 8.29 7.69 1uctA1 TYR 87 HA -0.04 0.23 0.80 -0.75 4.56 4.80 1uctA1 TYR 87 HB2 -0.05 0.01 0.15 -0.04 3.06 3.13 1uctA1 TYR 87 HB3 0.01 0.01 -0.18 -0.04 2.98 2.78 1uctA1 TYR 87 HD2 0.02 -0.06 -0.03 -0.04 7.15 7.03 1uctA1 TYR 87 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.80 1uctA1 ARG 88 H -0.27 0.22 0.06 -0.55 8.46 7.92 1uctA1 ARG 88 HA -0.25 0.23 1.16 -0.75 4.34 4.71 1uctA1 ARG 88 HB2 -0.24 0.15 0.17 -0.04 1.90 1.93 1uctA1 ARG 88 HB3 -0.16 0.06 -0.04 -0.04 1.80 1.62 1uctA1 ARG 88 HG2 -0.57 0.06 -0.09 -0.04 1.67 1.04 1uctA1 ARG 88 HG3 -1.02 -0.11 -0.04 -0.04 1.67 0.45 1uctA1 ARG 88 HD2 -0.14 0.06 -0.02 -0.04 3.22 3.08 1uctA1 ARG 88 HD3 -0.16 -0.02 -0.02 -0.04 3.22 2.98 1uctA1 PHE 89 H -0.00 0.23 0.24 -0.55 8.34 8.26 1uctA1 PHE 89 HA -0.19 0.34 1.07 -0.75 4.62 5.09 1uctA1 PHE 89 HB2 -0.05 -0.05 0.07 -0.04 3.15 3.09 1uctA1 PHE 89 HB3 -0.34 0.04 -0.02 -0.04 3.06 2.70 1uctA1 PHE 89 HD2 -0.04 0.09 -0.17 -0.04 7.28 7.12 1uctA1 PHE 89 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.24 1uctA1 PHE 89 HZ 0.02 -0.02 -0.08 -0.04 7.32 7.19 1uctA1 ARG 90 H -0.21 0.53 0.38 -0.55 8.46 8.61 1uctA1 ARG 90 HA 0.01 0.14 0.63 -0.75 4.34 4.37 1uctA1 ARG 90 HB2 -0.03 0.02 0.17 -0.04 1.90 2.02 1uctA1 ARG 90 HB3 -0.04 0.04 -0.08 -0.04 1.80 1.68 1uctA1 ARG 90 HG2 -0.09 -0.03 -0.12 -0.04 1.67 1.39 1uctA1 ARG 90 HG3 -0.17 0.02 -0.17 -0.04 1.67 1.31 1uctA1 ARG 90 HD2 -0.10 -0.02 -0.09 -0.04 3.22 2.97 1uctA1 ARG 90 HD3 -0.21 -0.05 -0.09 -0.04 3.22 2.82 1uctA1 TYR 91 H 0.16 0.19 0.20 -0.55 8.29 8.30 1uctA1 TYR 91 HA 0.11 0.28 1.17 -0.75 4.56 5.37 1uctA1 TYR 91 HB2 -0.01 -0.02 0.03 -0.04 3.06 3.01 1uctA1 TYR 91 HB3 -0.04 0.08 0.10 -0.04 2.98 3.09 1uctA1 TYR 91 HD2 -0.21 0.02 -0.18 -0.04 7.15 6.74 1uctA1 TYR 91 HE2 -0.59 -0.00 -0.18 -0.04 6.85 6.03 1uctA1 SER 92 H 0.21 0.28 0.27 -0.55 8.46 8.67 1uctA1 SER 92 HA 0.14 0.11 0.62 -0.75 4.49 4.61 1uctA1 SER 92 HB2 0.12 0.09 -0.08 -0.04 3.95 4.04 1uctA1 SER 92 HB3 0.20 -0.08 0.10 -0.04 3.93 4.11 1uctA1 ASP 93 H 0.10 0.41 0.17 -0.55 8.40 8.53 1uctA1 ASP 93 HA 0.08 0.07 0.55 -0.75 4.63 4.58 1uctA1 ASP 93 HB2 0.09 0.07 0.12 -0.04 2.71 2.95 1uctA1 ASP 93 HB3 0.09 0.00 0.03 -0.04 2.70 2.78 1uctA1 THR 94 H 0.06 0.09 0.17 -0.55 8.28 8.04 1uctA1 THR 94 HA 0.07 0.39 0.90 -0.75 4.39 5.00 1uctA1 THR 94 HB 0.04 -0.07 0.05 -0.04 4.32 4.30 1uctA1 THR 94 HG23 0.02 0.01 -0.16 -0.04 1.22 1.05 1uctA1 LEU 95 H 0.06 0.66 0.39 -0.55 8.37 8.93 1uctA1 LEU 95 HA 0.01 0.12 0.82 -0.75 4.35 4.55 1uctA1 LEU 95 HB2 0.00 -0.00 -0.14 -0.04 1.64 1.46 1uctA1 LEU 95 HB3 -0.00 -0.01 0.00 -0.04 1.64 1.59 1uctA1 LEU 95 HG -0.10 0.07 -0.34 -0.04 1.64 1.23 1uctA1 LEU 95 HD13 -0.04 -0.01 0.08 -0.04 0.93 0.91 1uctA1 LEU 95 HD23 -0.13 -0.02 -0.22 -0.04 0.89 0.48 1uctA1 GLU 96 H -0.03 0.16 0.20 -0.55 8.60 8.39 1uctA1 GLU 96 HA -0.10 0.33 1.06 -0.75 4.29 4.82 1uctA1 GLU 96 HB2 0.01 -0.07 0.08 -0.04 2.09 2.07 1uctA1 GLU 96 HB3 0.09 0.05 -0.08 -0.04 1.99 2.02 1uctA1 GLU 96 HG2 0.04 0.03 -0.17 -0.04 2.34 2.19 1uctA1 GLU 96 HG3 0.04 -0.04 -0.18 -0.04 2.34 2.12 1uctA1 LEU 97 H -0.19 0.63 0.36 -0.55 8.37 8.62 1uctA1 LEU 97 HA -0.21 0.27 1.03 -0.75 4.35 4.68 1uctA1 LEU 97 HB2 -0.09 -0.01 0.13 -0.04 1.64 1.64 1uctA1 LEU 97 HB3 -0.19 0.05 -0.01 -0.04 1.64 1.45 1uctA1 LEU 97 HG -0.33 -0.04 -0.25 -0.04 1.64 0.98 1uctA1 LEU 97 HD13 -0.50 0.01 -0.15 -0.04 0.93 0.24 1uctA1 LEU 97 HD23 -0.22 0.03 -0.08 -0.04 0.89 0.58 1uctA1 VAL 98 H -0.39 0.63 0.36 -0.55 8.24 8.29 1uctA1 VAL 98 HA -0.34 0.22 1.04 -0.75 4.13 4.29 1uctA1 VAL 98 HB -1.49 0.06 -0.02 -0.04 2.12 0.63 1uctA1 VAL 98 HG13 -0.99 -0.01 -0.15 -0.04 0.97 -0.22 1uctA1 VAL 98 HG23 -1.42 -0.01 -0.09 -0.04 0.95 -0.61 1uctA1 VAL 99 H -0.25 0.60 0.33 -0.55 8.24 8.38 1uctA1 VAL 99 HA -0.15 0.40 0.88 -0.75 4.13 4.51 1uctA1 VAL 99 HB -0.07 -0.06 0.02 -0.04 2.12 1.97 1uctA1 VAL 99 HG13 -0.05 0.00 -0.29 -0.04 0.97 0.59 1uctA1 VAL 99 HG23 -0.08 0.02 -0.41 -0.04 0.95 0.44 1uctA1 THR 100 H -0.07 0.55 0.09 -0.55 8.28 8.30 1uctA1 THR 100 HA 0.10 0.24 0.81 -0.75 4.39 4.78 1uctA1 THR 100 HB 0.27 0.27 -0.02 -0.04 4.32 4.79 1uctA1 THR 100 HG23 -0.09 -0.01 -0.36 -0.04 1.22 0.72 1uctA1 GLY 101 H -0.09 0.32 -0.33 -0.55 8.43 7.78 1uctA1 GLY 101 HA2 -1.84 -0.01 0.30 -0.51 4.01 1.94 1uctA1 GLY 101 HA3 -0.65 0.13 0.82 -0.51 4.01 3.80 1uctA1 LEU 102 H -0.03 0.52 0.08 -0.55 8.37 8.41 1uctA1 LEU 102 HA -0.13 0.22 0.80 -0.75 4.35 4.48 1uctA1 LEU 102 HB2 -0.12 0.10 -0.09 -0.04 1.64 1.50 1uctA1 LEU 102 HB3 -0.39 -0.04 0.08 -0.04 1.64 1.25 1uctA1 LEU 102 HG -0.08 -0.03 -0.03 -0.04 1.64 1.46 1uctA1 LEU 102 HD13 -0.08 -0.01 -0.13 -0.04 0.93 0.68 1uctA1 LEU 102 HD23 -0.01 -0.03 -0.20 -0.04 0.89 0.61 1uctA1 TYR 103 H 0.22 0.10 -0.03 -0.55 8.29 8.02 1uctA1 TYR 103 HA 0.25 0.16 0.70 -0.75 4.56 4.91 1uctA1 TYR 103 HB2 0.51 -0.03 -0.05 -0.04 3.06 3.44 1uctA1 TYR 103 HB3 0.59 -0.01 0.05 -0.04 2.98 3.57 1uctA1 TYR 103 HD2 0.31 -0.05 -0.32 -0.04 7.15 7.06 1uctA1 TYR 103 HE2 0.22 0.16 -0.11 -0.04 6.85 7.08 1uctA1 GLY 104 H 0.37 0.09 0.12 -0.55 8.43 8.47 1uctA1 GLY 104 HA2 0.31 0.05 0.51 -0.51 4.01 4.37 1uctA1 GLY 104 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 1uctA1 LYS 105 H 0.28 0.07 0.19 -0.55 8.42 8.40 1uctA1 LYS 105 HA 0.33 0.19 0.38 -0.75 4.32 4.47 1uctA1 LYS 105 HB2 0.18 0.13 -0.33 -0.04 1.87 1.81 1uctA1 LYS 105 HB3 0.27 -0.08 -0.05 -0.04 1.79 1.89 1uctA1 LYS 105 HG2 0.16 -0.16 0.13 -0.04 1.46 1.54 1uctA1 LYS 105 HG3 0.22 0.05 -0.14 -0.04 1.46 1.55 1uctA1 LYS 105 HD2 0.11 0.02 0.05 -0.04 1.69 1.83 1uctA1 LYS 105 HD3 0.07 0.01 0.04 -0.04 1.68 1.75 1uctA1 LYS 105 HE2 0.06 -0.05 0.03 -0.04 2.99 2.98 1uctA1 LYS 105 HE3 0.13 -0.03 0.01 -0.04 2.99 3.06 1uctA1 PRO 106 HA 0.33 0.05 0.64 -0.51 4.44 4.94 1uctA1 PRO 106 HB2 0.23 0.03 0.01 -0.04 2.28 2.50 1uctA1 PRO 106 HB3 0.36 -0.03 -0.05 -0.04 2.02 2.27 1uctA1 PRO 106 HG2 0.05 0.02 -0.20 -0.04 2.03 1.86 1uctA1 PRO 106 HG3 0.00 -0.09 -0.21 -0.04 2.03 1.69 1uctA1 PRO 106 HD2 0.09 0.24 0.15 -0.04 3.68 4.11 1uctA1 PRO 106 HD3 0.09 0.11 0.21 -0.04 3.65 4.01 1uctA1 PHE 107 H 0.21 0.80 0.42 -0.55 8.34 9.22 1uctA1 PHE 107 HA 0.03 0.09 1.04 -0.75 4.62 5.03 1uctA1 PHE 107 HB2 0.06 0.00 -0.04 -0.04 3.15 3.12 1uctA1 PHE 107 HB3 0.01 -0.03 0.06 -0.04 3.06 3.07 1uctA1 PHE 107 HD2 0.00 -0.03 -0.08 -0.04 7.28 7.14 1uctA1 PHE 107 HE2 -0.00 -0.04 -0.04 -0.04 7.38 7.26 1uctA1 PHE 107 HZ -0.00 -0.03 -0.00 -0.04 7.32 7.25 1uctA1 LEU 108 H -0.70 0.15 0.22 -0.55 8.37 7.50 1uctA1 LEU 108 HA -0.25 0.35 1.01 -0.75 4.35 4.70 1uctA1 LEU 108 HB2 -0.18 -0.11 0.01 -0.04 1.64 1.32 1uctA1 LEU 108 HB3 -0.30 0.07 0.11 -0.04 1.64 1.48 1uctA1 LEU 108 HG -0.18 0.00 -0.27 -0.04 1.64 1.15 1uctA1 LEU 108 HD13 -0.11 0.01 -0.17 -0.04 0.93 0.63 1uctA1 LEU 108 HD23 -0.07 -0.03 -0.17 -0.04 0.89 0.58 1uctA1 SER 109 H -0.20 0.55 0.38 -0.55 8.46 8.65 1uctA1 SER 109 HA -0.22 0.19 0.92 -0.75 4.49 4.63 1uctA1 SER 109 HB2 0.04 0.03 0.10 -0.04 3.95 4.07 1uctA1 SER 109 HB3 0.16 0.01 -0.12 -0.04 3.93 3.94 1uctA1 ALA 110 H -0.04 0.21 0.20 -0.55 8.40 8.22 1uctA1 ALA 110 HA -0.08 0.28 1.00 -0.75 4.34 4.79 1uctA1 ALA 110 HB3 -0.06 -0.00 0.02 -0.04 1.41 1.32 1uctA1 ASP 111 H -0.05 0.25 0.25 -0.55 8.40 8.29 1uctA1 ASP 111 HA -0.03 0.22 0.86 -0.75 4.63 4.92 1uctA1 ASP 111 HB2 -0.03 0.01 0.14 -0.04 2.71 2.78 1uctA1 ASP 111 HB3 -0.05 0.03 0.02 -0.04 2.70 2.66 1uctA1 ARG 112 H -0.03 0.18 -0.04 -0.55 8.46 8.01 1uctA1 ARG 112 HA -0.02 0.12 0.50 -0.75 4.34 4.19 1uctA1 ARG 112 HB2 -0.02 -0.06 0.15 -0.04 1.90 1.93 1uctA1 ARG 112 HB3 -0.02 0.10 -0.10 -0.04 1.80 1.74 1uctA1 ARG 112 HG2 -0.03 -0.15 -0.05 -0.04 1.67 1.39 1uctA1 ARG 112 HG3 -0.03 0.03 -0.17 -0.04 1.67 1.46 1uctA1 ARG 112 HD2 -0.02 -0.05 0.04 -0.04 3.22 3.15 1uctA1 ARG 112 HD3 -0.03 0.12 0.03 -0.04 3.22 3.31 1uctA1 GLY 113 H -0.01 0.11 0.12 -0.55 8.43 8.10 1uctA1 GLY 113 HA2 -0.01 0.04 0.37 -0.51 4.01 3.90 1uctA1 GLY 113 HA3 -0.01 0.04 0.33 -0.51 4.01 3.87 1uctA1 LEU 114 H -0.01 0.11 0.17 -0.55 8.37 8.09 1uctA1 LEU 114 HA -0.02 0.16 0.42 -0.75 4.35 4.15 1uctA1 LEU 114 HB2 -0.00 0.01 0.12 -0.04 1.64 1.72 1uctA1 LEU 114 HB3 -0.00 0.06 0.19 -0.04 1.64 1.85 1uctA1 LEU 114 HG -0.02 -0.06 0.06 -0.04 1.64 1.59 1uctA1 LEU 114 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1uctA1 LEU 114 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.68 1uctA1 VAL 115 H -0.00 0.04 -0.22 -0.55 8.24 7.51 1uctA1 VAL 115 HA 0.01 0.26 0.94 -0.75 4.13 4.58 1uctA1 VAL 115 HB 0.00 -0.05 0.15 -0.04 2.12 2.18 1uctA1 VAL 115 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 1uctA1 VAL 115 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.87 1uctA1 LEU 116 H 0.00 0.70 0.28 -0.55 8.37 8.81 1uctA1 LEU 116 HA -0.00 0.21 1.03 -0.75 4.35 4.84 1uctA1 LEU 116 HB2 -0.00 -0.04 -0.23 -0.04 1.64 1.33 1uctA1 LEU 116 HB3 -0.01 -0.05 0.00 -0.04 1.64 1.55 1uctA1 LEU 116 HG -0.01 0.12 -0.46 -0.04 1.64 1.25 1uctA1 LEU 116 HD13 -0.01 0.03 -0.22 -0.04 0.93 0.68 1uctA1 LEU 116 HD23 -0.02 -0.02 -0.28 -0.04 0.89 0.53 1uctA1 MET 117 H -0.00 0.17 0.14 -0.55 8.47 8.22 1uctA1 MET 117 HA 0.00 0.05 0.69 -0.75 4.52 4.51 1uctA1 MET 117 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 1uctA1 MET 117 HB3 0.00 0.13 0.06 -0.04 2.03 2.18 1uctA1 MET 117 HG2 0.00 -0.02 -0.07 -0.04 2.63 2.50 1uctA1 MET 117 HG3 0.00 -0.03 -0.03 -0.04 2.56 2.46 1uctA1 MET 117 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 1uctA1 PRO 118 HA 0.01 0.08 0.28 -0.51 4.44 4.30 1uctA1 PRO 118 HB2 0.01 0.02 0.09 -0.04 2.28 2.35 1uctA1 PRO 118 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1uctA1 PRO 118 HG2 0.01 0.08 0.06 -0.04 2.03 2.13 1uctA1 PRO 118 HG3 0.01 -0.03 -0.03 -0.04 2.03 1.94 1uctA1 PRO 118 HD2 0.00 0.14 0.18 -0.04 3.68 3.96 1uctA1 PRO 118 HD3 0.01 0.07 0.21 -0.04 3.65 3.89 1uctA1 GLY 119 H 0.01 0.81 0.20 -0.55 8.43 8.90 1uctA1 GLY 119 HA2 0.01 0.02 0.34 -0.51 4.01 3.86 1uctA1 GLY 119 HA3 0.00 0.13 0.66 -0.51 4.01 4.29 1uctA1 GLU 120 H 0.00 0.44 -0.31 -0.55 8.60 8.19 1uctA1 GLU 120 HA -0.00 0.08 0.46 -0.75 4.29 4.07 1uctA1 GLU 120 HB2 -0.01 0.01 0.02 -0.04 2.09 2.07 1uctA1 GLU 120 HB3 -0.01 0.02 0.10 -0.04 1.99 2.06 1uctA1 GLU 120 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.30 1uctA1 GLU 120 HG3 -0.00 0.17 -0.03 -0.04 2.34 2.44 1uctA1 ASN 121 H -0.01 0.16 0.19 -0.55 8.53 8.31 1uctA1 ASN 121 HA -0.01 0.09 0.95 -0.75 4.76 5.03 1uctA1 ASN 121 HB2 -0.02 0.01 0.07 -0.04 2.88 2.90 1uctA1 ASN 121 HB3 -0.02 -0.01 -0.03 -0.04 2.79 2.69 1uctA1 ASN 121 HD21 -0.01 0.06 -0.04 -0.04 7.03 7.01 1uctA1 ASN 121 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 1uctA1 ILE 122 H -0.03 0.19 0.21 -0.55 8.25 8.06 1uctA1 ILE 122 HA -0.04 0.12 0.46 -0.75 4.18 3.96 1uctA1 ILE 122 HB -0.04 0.16 -0.17 -0.04 1.89 1.80 1uctA1 ILE 122 HG12 -0.09 0.00 -0.34 -0.04 1.49 1.02 1uctA1 ILE 122 HG13 -0.06 -0.13 0.05 -0.04 1.21 1.03 1uctA1 ILE 122 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.61 1uctA1 ILE 122 HD13 -0.07 0.05 -0.17 -0.04 0.88 0.65 1uctA1 SER 123 H -0.06 0.15 0.14 -0.55 8.46 8.15 1uctA1 SER 123 HA -0.07 0.29 1.00 -0.75 4.49 4.95 1uctA1 SER 123 HB2 -0.06 -0.05 0.03 -0.04 3.95 3.83 1uctA1 SER 123 HB3 -0.08 0.08 -0.21 -0.04 3.93 3.68 1uctA1 LEU 124 H -0.06 0.63 0.29 -0.55 8.37 8.68 1uctA1 LEU 124 HA -0.09 0.25 0.96 -0.75 4.35 4.71 1uctA1 LEU 124 HB2 -0.08 0.00 0.07 -0.04 1.64 1.59 1uctA1 LEU 124 HB3 -0.11 0.04 0.01 -0.04 1.64 1.54 1uctA1 LEU 124 HG -0.25 -0.02 -0.11 -0.04 1.64 1.22 1uctA1 LEU 124 HD13 -0.42 0.01 -0.11 -0.04 0.93 0.37 1uctA1 LEU 124 HD23 -0.14 0.01 -0.20 -0.04 0.89 0.51 1uctA1 THR 125 H -0.09 0.61 0.28 -0.55 8.28 8.52 1uctA1 THR 125 HA -0.12 0.37 1.12 -0.75 4.39 5.01 1uctA1 THR 125 HB -0.10 -0.08 -0.05 -0.04 4.32 4.06 1uctA1 THR 125 HG23 -0.20 0.00 -0.39 -0.04 1.22 0.60 1uctA1 CYS 126 H -0.22 0.73 0.27 -0.55 8.50 8.74 1uctA1 CYS 126 HA -0.19 0.31 1.04 -0.75 4.58 4.98 1uctA1 CYS 126 HB2 0.02 -0.01 -0.06 -0.04 2.97 2.87 1uctA1 CYS 126 HB3 -0.49 -0.03 0.07 -0.04 2.97 2.48 1uctA1 SER 127 H -0.14 0.59 0.36 -0.55 8.46 8.72 1uctA1 SER 127 HA -0.78 0.15 0.72 -0.75 4.49 3.83 1uctA1 SER 127 HB2 -0.04 0.02 0.02 -0.04 3.95 3.91 1uctA1 SER 127 HB3 -0.30 0.03 -0.16 -0.04 3.93 3.46 1uctA1 SER 128 H 0.88 0.33 0.15 -0.55 8.46 9.27 1uctA1 SER 128 HA 0.16 0.13 1.00 -0.75 4.49 5.02 1uctA1 SER 128 HB2 0.53 -0.01 -0.07 -0.04 3.95 4.36 1uctA1 SER 128 HB3 0.33 0.08 0.10 -0.04 3.93 4.39 1uctA1 ALA 129 H 0.07 0.17 0.07 -0.55 8.40 8.17 1uctA1 ALA 129 HA 0.02 0.23 0.77 -0.75 4.34 4.60 1uctA1 ALA 129 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 1uctA1 HIS 130 H -0.31 0.01 -0.36 -0.55 8.41 7.21 1uctA1 HIS 130 HA 0.01 0.24 0.87 -0.75 4.63 4.99 1uctA1 HIS 130 HB2 0.03 0.01 0.12 -0.04 3.26 3.38 1uctA1 HIS 130 HB3 0.05 0.05 -0.01 -0.04 3.20 3.24 1uctA1 HIS 130 HD2 0.12 -0.04 -0.04 -0.04 6.97 6.97 1uctA1 HIS 130 HE1 0.43 0.27 -0.10 -0.04 7.75 8.30 1uctA1 ILE 131 H 0.37 0.05 0.09 -0.55 8.25 8.21 1uctA1 ILE 131 HA -0.06 0.13 0.40 -0.75 4.18 3.89 1uctA1 ILE 131 HB -0.23 -0.04 0.09 -0.04 1.89 1.67 1uctA1 ILE 131 HG12 0.08 0.07 0.03 -0.04 1.49 1.63 1uctA1 ILE 131 HG13 0.22 -0.05 0.07 -0.04 1.21 1.41 1uctA1 ILE 131 HG23 -0.45 -0.01 -0.22 -0.04 0.93 0.21 1uctA1 ILE 131 HD13 0.26 -0.01 0.03 -0.04 0.88 1.12 1uctA1 PRO 132 HA -0.24 0.15 0.63 -0.51 4.44 4.47 1uctA1 PRO 132 HB2 -0.13 0.06 0.15 -0.04 2.28 2.31 1uctA1 PRO 132 HB3 -0.15 0.05 0.07 -0.04 2.02 1.95 1uctA1 PRO 132 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 1uctA1 PRO 132 HG3 -0.04 0.02 0.07 -0.04 2.03 2.05 1uctA1 PRO 132 HD2 -0.01 0.01 0.13 -0.04 3.68 3.76 1uctA1 PRO 132 HD3 -0.07 0.20 0.16 -0.04 3.65 3.90 1uctA1 PHE 133 H -0.54 0.22 -0.17 -0.55 8.34 7.30 1uctA1 PHE 133 HA -1.27 -0.06 0.20 -0.75 4.62 2.73 1uctA1 PHE 133 HB2 -1.03 0.02 -0.04 -0.04 3.15 2.06 1uctA1 PHE 133 HB3 -1.05 0.08 0.13 -0.04 3.06 2.17 1uctA1 PHE 133 HD2 -0.47 -0.02 -0.15 -0.04 7.28 6.60 1uctA1 PHE 133 HE2 -0.29 -0.01 -0.14 -0.04 7.38 6.90 1uctA1 PHE 133 HZ 0.29 0.24 -0.04 -0.04 7.32 7.76 1uctA1 ASP 134 H -0.82 0.16 0.34 -0.55 8.40 7.53 1uctA1 ASP 134 HA -0.26 0.16 0.60 -0.75 4.63 4.37 1uctA1 ASP 134 HB2 -0.38 -0.07 0.30 -0.04 2.71 2.53 1uctA1 ASP 134 HB3 -0.26 0.05 0.04 -0.04 2.70 2.49 1uctA1 ARG 135 H -0.93 0.41 0.23 -0.55 8.46 7.62 1uctA1 ARG 135 HA -0.49 0.34 0.93 -0.75 4.34 4.37 1uctA1 ARG 135 HB2 -2.93 -0.08 -0.16 -0.04 1.90 -1.31 1uctA1 ARG 135 HB3 -0.99 0.04 0.01 -0.04 1.80 0.82 1uctA1 ARG 135 HG2 -0.66 -0.09 -0.71 -0.04 1.67 0.17 1uctA1 ARG 135 HG3 -1.33 -0.04 -0.23 -0.04 1.67 0.03 1uctA1 ARG 135 HD2 -0.35 -0.00 -0.16 -0.04 3.22 2.66 1uctA1 ARG 135 HD3 -0.30 0.06 -0.15 -0.04 3.22 2.78 1uctA1 PHE 136 H -0.17 0.62 0.38 -0.55 8.34 8.61 1uctA1 PHE 136 HA -0.34 0.35 1.08 -0.75 4.62 4.95 1uctA1 PHE 136 HB2 -0.01 -0.02 0.07 -0.04 3.15 3.14 1uctA1 PHE 136 HB3 0.03 -0.01 -0.01 -0.04 3.06 3.02 1uctA1 PHE 136 HD2 -0.17 0.08 -0.24 -0.04 7.28 6.91 1uctA1 PHE 136 HE2 0.06 0.02 -0.23 -0.04 7.38 7.18 1uctA1 PHE 136 HZ 0.39 -0.05 -0.13 -0.04 7.32 7.48 1uctA1 SER 137 H 0.04 0.54 0.36 -0.55 8.46 8.85 1uctA1 SER 137 HA 0.11 0.31 1.00 -0.75 4.49 5.15 1uctA1 SER 137 HB2 -0.25 -0.09 -0.02 -0.04 3.95 3.54 1uctA1 SER 137 HB3 0.11 0.09 -0.02 -0.04 3.93 4.07 1uctA1 LEU 138 H -0.25 0.67 0.22 -0.55 8.37 8.46 1uctA1 LEU 138 HA -0.11 0.16 0.96 -0.75 4.35 4.61 1uctA1 LEU 138 HB2 -1.17 -0.03 -0.09 -0.04 1.64 0.31 1uctA1 LEU 138 HB3 -0.57 -0.04 0.13 -0.04 1.64 1.12 1uctA1 LEU 138 HG 0.11 0.05 -0.27 -0.04 1.64 1.49 1uctA1 LEU 138 HD13 -0.10 0.01 -0.20 -0.04 0.93 0.60 1uctA1 LEU 138 HD23 -0.35 -0.01 -0.10 -0.04 0.89 0.38 1uctA1 ALA 139 H 0.16 0.72 0.35 -0.55 8.40 9.08 1uctA1 ALA 139 HA 0.13 0.11 0.94 -0.75 4.34 4.76 1uctA1 ALA 139 HB3 0.30 0.01 -0.02 -0.04 1.41 1.66 1uctA1 LYS 140 H 0.01 0.18 0.19 -0.55 8.42 8.24 1uctA1 LYS 140 HA -0.41 0.22 0.92 -0.75 4.32 4.29 1uctA1 LYS 140 HB2 -0.25 -0.03 -0.02 -0.04 1.87 1.54 1uctA1 LYS 140 HB3 -0.12 -0.06 0.15 -0.04 1.79 1.71 1uctA1 LYS 140 HG2 -0.33 0.10 -0.04 -0.04 1.46 1.15 1uctA1 LYS 140 HG3 -0.98 -0.02 -0.10 -0.04 1.46 0.32 1uctA1 LYS 140 HD2 -0.08 -0.05 -0.01 -0.04 1.69 1.50 1uctA1 LYS 140 HD3 -0.10 -0.07 -0.02 -0.04 1.68 1.45 1uctA1 LYS 140 HE2 -0.04 -0.06 0.05 -0.04 2.99 2.89 1uctA1 LYS 140 HE3 -0.14 -0.12 0.09 -0.04 2.99 2.79 1uctA1 GLU 141 H -0.16 0.71 0.36 -0.55 8.60 8.96 1uctA1 GLU 141 HA -0.02 -0.01 0.42 -0.75 4.29 3.93 1uctA1 GLU 141 HB2 -0.03 0.07 0.21 -0.04 2.09 2.29 1uctA1 GLU 141 HB3 -0.06 -0.08 0.20 -0.04 1.99 2.00 1uctA1 GLU 141 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.29 1uctA1 GLU 141 HG3 -0.00 -0.01 0.10 -0.04 2.34 2.39 1uctA1 GLY 142 H -0.02 0.11 0.19 -0.55 8.43 8.16 1uctA1 GLY 142 HA2 -0.03 -0.02 0.37 -0.51 4.01 3.82 1uctA1 GLY 142 HA3 -0.04 0.14 0.66 -0.51 4.01 4.26 1uctA1 GLU 143 H -0.04 0.38 -0.20 -0.55 8.60 8.19 1uctA1 GLU 143 HA -0.03 0.02 0.40 -0.75 4.29 3.93 1uctA1 GLU 143 HB2 -0.01 0.01 0.15 -0.04 2.09 2.19 1uctA1 GLU 143 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 1uctA1 GLU 143 HG2 -0.02 -0.02 0.06 -0.04 2.34 2.32 1uctA1 GLU 143 HG3 -0.04 0.14 0.09 -0.04 2.34 2.49 1uctA1 LEU 144 H -0.03 0.08 0.20 -0.55 8.37 8.07 1uctA1 LEU 144 HA -0.05 0.22 0.80 -0.75 4.35 4.57 1uctA1 LEU 144 HB2 -0.04 -0.06 0.10 -0.04 1.64 1.59 1uctA1 LEU 144 HB3 -0.05 0.08 0.15 -0.04 1.64 1.79 1uctA1 LEU 144 HG -0.04 0.04 -0.09 -0.04 1.64 1.52 1uctA1 LEU 144 HD13 -0.04 0.03 0.01 -0.04 0.93 0.89 1uctA1 LEU 144 HD23 -0.04 0.03 -0.39 -0.04 0.89 0.45 1uctA1 SER 145 H -0.03 0.07 -0.00 -0.55 8.46 7.95 1uctA1 SER 145 HA -0.04 0.17 0.86 -0.75 4.49 4.73 1uctA1 SER 145 HB2 -0.01 -0.04 0.05 -0.04 3.95 3.90 1uctA1 SER 145 HB3 -0.01 0.05 0.11 -0.04 3.93 4.04 1uctA1 LEU 146 H -0.03 0.10 0.11 -0.55 8.37 8.00 1uctA1 LEU 146 HA -0.05 0.06 0.34 -0.75 4.35 3.94 1uctA1 LEU 146 HB2 0.02 -0.04 0.02 -0.04 1.64 1.61 1uctA1 LEU 146 HB3 0.05 0.07 -0.03 -0.04 1.64 1.69 1uctA1 LEU 146 HG -0.08 0.04 0.05 -0.04 1.64 1.60 1uctA1 LEU 146 HD13 -0.07 -0.01 -0.15 -0.04 0.93 0.66 1uctA1 LEU 146 HD23 -0.35 -0.01 -0.14 -0.04 0.89 0.34 1uctA1 PRO 147 HA 0.07 0.04 0.45 -0.51 4.44 4.49 1uctA1 PRO 147 HB2 0.13 0.07 -0.05 -0.04 2.28 2.40 1uctA1 PRO 147 HB3 0.13 0.02 0.14 -0.04 2.02 2.27 1uctA1 PRO 147 HG2 0.41 0.02 -0.07 -0.04 2.03 2.35 1uctA1 PRO 147 HG3 0.34 -0.02 -0.19 -0.04 2.03 2.12 1uctA1 PRO 147 HD2 0.22 0.07 0.10 -0.04 3.68 4.02 1uctA1 PRO 147 HD3 0.13 0.11 0.08 -0.04 3.65 3.93 1uctA1 GLN 148 H 0.01 0.08 0.21 -0.55 8.47 8.23 1uctA1 GLN 148 HA 0.05 0.21 0.77 -0.75 4.36 4.63 1uctA1 GLN 148 HB2 -0.11 -0.03 0.12 -0.04 2.15 2.09 1uctA1 GLN 148 HB3 -0.09 -0.01 0.07 -0.04 2.02 1.95 1uctA1 GLN 148 HG2 0.01 0.12 -0.11 -0.04 2.40 2.38 1uctA1 GLN 148 HG3 -0.02 -0.02 0.01 -0.04 2.39 2.32 1uctA1 GLN 148 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1uctA1 GLN 148 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1uctA1 HIS 149 H 0.04 0.08 0.04 -0.55 8.41 8.02 1uctA1 HIS 149 HA 0.15 0.14 0.77 -0.75 4.63 4.94 1uctA1 HIS 149 HB2 -0.20 0.06 0.24 -0.04 3.26 3.33 1uctA1 HIS 149 HB3 -0.34 -0.01 0.01 -0.04 3.20 2.82 1uctA1 HIS 149 HD2 0.21 0.02 0.03 -0.04 6.97 7.19 1uctA1 HIS 149 HE1 0.07 0.02 -0.03 -0.04 7.75 7.77 1uctA1 GLN 150 H 0.30 0.31 0.23 -0.55 8.47 8.76 1uctA1 GLN 150 HA 0.30 0.24 0.97 -0.75 4.36 5.12 1uctA1 GLN 150 HB2 0.21 0.06 -0.06 -0.04 2.15 2.31 1uctA1 GLN 150 HB3 0.20 -0.04 -0.15 -0.04 2.02 1.98 1uctA1 GLN 150 HG2 0.41 0.01 -0.07 -0.04 2.40 2.70 1uctA1 GLN 150 HG3 0.30 0.05 -0.23 -0.04 2.39 2.47 1uctA1 GLN 150 HE21 0.27 -0.03 -0.10 -0.04 6.97 7.06 1uctA1 GLN 150 HE22 0.30 0.08 -0.13 -0.04 7.69 7.90 1uctA1 SER 151 H 0.16 0.59 0.37 -0.55 8.46 9.03 1uctA1 SER 151 HA 0.03 0.10 0.75 -0.75 4.49 4.62 1uctA1 SER 151 HB2 -0.14 0.15 -0.09 -0.04 3.95 3.83 1uctA1 SER 151 HB3 -0.10 0.01 -0.05 -0.04 3.93 3.75 1uctA1 GLY 152 H -0.05 0.15 0.19 -0.55 8.43 8.17 1uctA1 GLY 152 HA2 -0.15 0.33 1.03 -0.51 4.01 4.71 1uctA1 GLY 152 HA3 -0.09 -0.02 0.42 -0.51 4.01 3.82 1uctA1 GLU 153 H -0.06 -0.03 -0.11 -0.55 8.60 7.85 1uctA1 GLU 153 HA -0.02 0.23 0.87 -0.75 4.29 4.62 1uctA1 GLU 153 HB2 -0.13 0.13 -0.12 -0.04 2.09 1.94 1uctA1 GLU 153 HB3 -0.06 0.02 0.04 -0.04 1.99 1.95 1uctA1 GLU 153 HG2 -0.07 -0.23 0.03 -0.04 2.34 2.03 1uctA1 GLU 153 HG3 -0.14 0.00 0.09 -0.04 2.34 2.25 1uctA1 HIS 154 H 0.05 0.22 0.04 -0.55 8.41 8.18 1uctA1 HIS 154 HA -0.12 0.04 0.71 -0.75 4.63 4.51 1uctA1 HIS 154 HB2 0.17 0.12 -0.21 -0.04 3.26 3.30 1uctA1 HIS 154 HB3 0.02 0.00 0.07 -0.04 3.20 3.25 1uctA1 HIS 154 HD2 0.59 0.04 -0.04 -0.04 6.97 7.51 1uctA1 HIS 154 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.65 1uctA1 PRO 155 HA -0.94 0.12 0.43 -0.51 4.44 3.54 1uctA1 PRO 155 HB2 -0.23 -0.02 -0.12 -0.04 2.28 1.87 1uctA1 PRO 155 HB3 -0.39 0.08 -0.12 -0.04 2.02 1.55 1uctA1 PRO 155 HG2 -0.10 0.01 -0.02 -0.04 2.03 1.88 1uctA1 PRO 155 HG3 -0.28 -0.01 -0.01 -0.04 2.03 1.69 1uctA1 PRO 155 HD2 -0.06 0.04 0.28 -0.04 3.68 3.91 1uctA1 PRO 155 HD3 0.12 0.16 0.04 -0.04 3.65 3.94 1uctA1 ALA 156 H -0.70 0.48 0.23 -0.55 8.40 7.86 1uctA1 ALA 156 HA -0.36 0.03 0.66 -0.75 4.34 3.92 1uctA1 ALA 156 HB3 -0.35 0.05 0.07 -0.04 1.41 1.14 1uctA1 ASN 157 H -0.41 0.19 0.13 -0.55 8.53 7.89 1uctA1 ASN 157 HA -0.28 0.26 0.92 -0.75 4.76 4.90 1uctA1 ASN 157 HB2 -0.22 -0.02 0.03 -0.04 2.88 2.63 1uctA1 ASN 157 HB3 -0.17 -0.04 -0.11 -0.04 2.79 2.44 1uctA1 ASN 157 HD21 -0.13 0.03 -0.12 -0.04 7.03 6.76 1uctA1 ASN 157 HD22 -0.15 -0.02 -0.04 -0.04 7.74 7.49 1uctA1 PHE 158 H -0.06 0.76 0.24 -0.55 8.34 8.72 1uctA1 PHE 158 HA -0.12 0.16 0.87 -0.75 4.62 4.79 1uctA1 PHE 158 HB2 -0.25 -0.07 0.10 -0.04 3.15 2.89 1uctA1 PHE 158 HB3 -0.45 0.06 -0.05 -0.04 3.06 2.57 1uctA1 PHE 158 HD2 -0.06 0.04 -0.17 -0.04 7.28 7.05 1uctA1 PHE 158 HE2 -0.01 -0.03 -0.44 -0.04 7.38 6.86 1uctA1 PHE 158 HZ 0.03 0.07 -0.40 -0.04 7.32 6.98 1uctA1 SER 159 H -0.02 0.19 0.11 -0.55 8.46 8.19 1uctA1 SER 159 HA -0.05 0.06 0.73 -0.75 4.49 4.48 1uctA1 SER 159 HB2 -0.01 0.03 0.15 -0.04 3.95 4.09 1uctA1 SER 159 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.90 1uctA1 LEU 160 H -0.06 0.61 0.41 -0.55 8.37 8.78 1uctA1 LEU 160 HA -0.01 0.26 0.92 -0.75 4.35 4.77 1uctA1 LEU 160 HB2 -0.10 -0.05 -0.01 -0.04 1.64 1.45 1uctA1 LEU 160 HB3 -0.05 0.00 0.07 -0.04 1.64 1.62 1uctA1 LEU 160 HG -0.20 0.02 -0.08 -0.04 1.64 1.34 1uctA1 LEU 160 HD13 -0.50 -0.00 -0.10 -0.04 0.93 0.29 1uctA1 LEU 160 HD23 -0.29 0.02 -0.29 -0.04 0.89 0.29 1uctA1 GLY 161 H -0.02 -0.04 0.03 -0.55 8.43 7.85 1uctA1 GLY 161 HA2 0.01 0.21 0.38 -0.51 4.01 4.10 1uctA1 GLY 161 HA3 -0.00 -0.03 0.39 -0.51 4.01 3.86 1uctA1 PRO 162 HA 0.00 0.21 0.15 -0.51 4.44 4.30 1uctA1 PRO 162 HB2 0.01 -0.03 0.15 -0.04 2.28 2.37 1uctA1 PRO 162 HB3 0.00 0.19 0.14 -0.04 2.02 2.31 1uctA1 PRO 162 HG2 0.01 -0.00 0.09 -0.04 2.03 2.08 1uctA1 PRO 162 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 1uctA1 PRO 162 HD2 0.01 0.07 0.32 -0.04 3.68 4.04 1uctA1 PRO 162 HD3 0.01 0.10 0.01 -0.04 3.65 3.73 1uctA1 VAL 163 H 0.00 0.64 0.13 -0.55 8.24 8.47 1uctA1 VAL 163 HA 0.02 0.23 0.42 -0.75 4.13 4.05 1uctA1 VAL 163 HB 0.02 0.01 0.01 -0.04 2.12 2.11 1uctA1 VAL 163 HG13 -0.01 0.06 -0.17 -0.04 0.97 0.82 1uctA1 VAL 163 HG23 0.00 -0.01 -0.25 -0.04 0.95 0.65 1uctA1 ASP 164 H 0.03 0.32 0.28 -0.55 8.40 8.48 1uctA1 ASP 164 HA 0.02 0.12 0.63 -0.75 4.63 4.64 1uctA1 ASP 164 HB2 0.02 -0.06 0.18 -0.04 2.71 2.80 1uctA1 ASP 164 HB3 0.02 0.18 -0.04 -0.04 2.70 2.81 1uctA1 LEU 165 H 0.02 0.20 0.15 -0.55 8.37 8.19 1uctA1 LEU 165 HA 0.02 0.07 0.39 -0.75 4.35 4.08 1uctA1 LEU 165 HB2 0.01 0.03 0.07 -0.04 1.64 1.70 1uctA1 LEU 165 HB3 0.01 0.07 0.12 -0.04 1.64 1.81 1uctA1 LEU 165 HG 0.01 -0.07 0.16 -0.04 1.64 1.70 1uctA1 LEU 165 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 1uctA1 LEU 165 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1uctA1 ASN 166 H 0.03 0.03 -0.31 -0.55 8.53 7.73 1uctA1 ASN 166 HA 0.02 0.12 0.45 -0.75 4.76 4.60 1uctA1 ASN 166 HB2 0.03 -0.07 0.02 -0.04 2.88 2.82 1uctA1 ASN 166 HB3 0.04 0.07 -0.06 -0.04 2.79 2.81 1uctA1 ASN 166 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1uctA1 ASN 166 HD22 0.01 0.07 0.07 -0.04 7.74 7.86 1uctA1 VAL 167 H 0.05 0.32 -0.19 -0.55 8.24 7.87 1uctA1 VAL 167 HA 0.16 0.10 0.46 -0.75 4.13 4.09 1uctA1 VAL 167 HB 0.06 0.02 0.06 -0.04 2.12 2.21 1uctA1 VAL 167 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.84 1uctA1 VAL 167 HG23 0.06 -0.01 0.04 -0.04 0.95 1.00 1uctA1 SER 168 H 0.06 0.10 -0.23 -0.55 8.46 7.84 1uctA1 SER 168 HA 0.09 0.06 0.25 -0.75 4.49 4.14 1uctA1 SER 168 HB2 0.03 0.14 0.14 -0.04 3.95 4.22 1uctA1 SER 168 HB3 0.03 0.01 0.13 -0.04 3.93 4.06 1uctA1 GLY 169 H 0.09 0.51 0.42 -0.55 8.43 8.90 1uctA1 GLY 169 HA2 -0.03 -0.04 0.38 -0.51 4.01 3.80 1uctA1 GLY 169 HA3 -0.13 0.23 0.65 -0.51 4.01 4.25 1uctA1 ILE 170 H -0.13 0.19 0.23 -0.55 8.25 7.99 1uctA1 ILE 170 HA 0.05 0.22 1.03 -0.75 4.18 4.73 1uctA1 ILE 170 HB -0.04 -0.05 0.21 -0.04 1.89 1.96 1uctA1 ILE 170 HG12 0.01 0.01 -0.08 -0.04 1.49 1.39 1uctA1 ILE 170 HG13 -0.01 -0.05 -0.05 -0.04 1.21 1.05 1uctA1 ILE 170 HG23 0.01 0.00 -0.20 -0.04 0.93 0.70 1uctA1 ILE 170 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 1uctA1 TYR 171 H 0.24 0.78 0.43 -0.55 8.29 9.19 1uctA1 TYR 171 HA 0.00 0.33 1.25 -0.75 4.56 5.39 1uctA1 TYR 171 HB2 -0.05 -0.05 0.12 -0.04 3.06 3.04 1uctA1 TYR 171 HB3 -0.06 0.01 -0.03 -0.04 2.98 2.86 1uctA1 TYR 171 HD2 -0.03 0.05 -0.12 -0.04 7.15 7.01 1uctA1 TYR 171 HE2 0.01 0.05 -0.10 -0.04 6.85 6.77 1uctA1 ARG 172 H 0.09 0.65 0.40 -0.55 8.46 9.05 1uctA1 ARG 172 HA -0.04 0.26 0.81 -0.75 4.34 4.61 1uctA1 ARG 172 HB2 0.02 -0.05 0.01 -0.04 1.90 1.84 1uctA1 ARG 172 HB3 -0.20 0.01 0.03 -0.04 1.80 1.60 1uctA1 ARG 172 HG2 -0.02 0.16 -0.19 -0.04 1.67 1.58 1uctA1 ARG 172 HG3 0.02 -0.10 -0.49 -0.04 1.67 1.05 1uctA1 ARG 172 HD2 0.08 -0.03 -0.09 -0.04 3.22 3.14 1uctA1 ARG 172 HD3 0.02 0.06 -0.07 -0.04 3.22 3.19 1uctA1 CYS 173 H -0.14 0.16 0.18 -0.55 8.50 8.15 1uctA1 CYS 173 HA 0.00 0.33 1.36 -0.75 4.58 5.51 1uctA1 CYS 173 HB2 0.04 0.12 0.11 -0.04 2.97 3.19 1uctA1 CYS 173 HB3 -0.05 -0.04 -0.09 -0.04 2.97 2.75 1uctA1 TYR 174 H 0.11 0.67 0.39 -0.55 8.29 8.91 1uctA1 TYR 174 HA -0.01 0.21 0.93 -0.75 4.56 4.94 1uctA1 TYR 174 HB2 -0.38 -0.03 0.01 -0.04 3.06 2.63 1uctA1 TYR 174 HB3 -0.15 0.01 -0.07 -0.04 2.98 2.73 1uctA1 TYR 174 HD2 0.21 0.09 -0.22 -0.04 7.15 7.19 1uctA1 TYR 174 HE2 0.18 -0.01 -0.17 -0.04 6.85 6.80 1uctA1 GLY 175 H -0.29 0.18 0.24 -0.55 8.43 8.01 1uctA1 GLY 175 HA2 -1.07 0.40 1.13 -0.51 4.01 3.95 1uctA1 GLY 175 HA3 -2.01 -0.00 0.35 -0.51 4.01 1.84 1uctA1 TRP 176 H -1.03 0.59 0.35 -0.55 7.97 7.34 1uctA1 TRP 176 HA -0.37 0.09 0.49 -0.75 4.62 4.06 1uctA1 TRP 176 HB2 0.01 0.11 0.06 -0.04 3.23 3.37 1uctA1 TRP 176 HB3 -0.20 0.07 0.09 -0.04 3.23 3.16 1uctA1 TRP 176 HD1 -1.17 -0.11 -0.74 -0.04 7.22 5.16 1uctA1 TRP 176 HE1 -0.93 -0.03 -0.36 -0.04 10.20 8.84 1uctA1 TRP 176 HE3 0.02 0.09 -0.44 -0.04 7.59 7.22 1uctA1 TRP 176 HZ2 -0.07 0.01 -0.20 -0.04 7.44 7.14 1uctA1 TRP 176 HZ3 -0.01 -0.02 -0.16 -0.04 7.13 6.91 1uctA1 TRP 176 HH2 0.00 -0.00 -0.13 -0.04 7.19 7.02 1uctA1 TYR 177 H 0.49 0.39 0.17 -0.55 8.29 8.78 1uctA1 TYR 177 HA -0.09 0.06 1.18 -0.75 4.56 4.95 1uctA1 TYR 177 HB2 0.20 0.06 0.09 -0.04 3.06 3.37 1uctA1 TYR 177 HB3 0.08 -0.10 -0.02 -0.04 2.98 2.90 1uctA1 TYR 177 HD2 -0.18 0.01 -0.04 -0.04 7.15 6.90 1uctA1 TYR 177 HE2 -0.22 0.05 -0.11 -0.04 6.85 6.53 1uctA1 ASN 178 H 0.04 0.17 0.13 -0.55 8.53 8.33 1uctA1 ASN 178 HA 0.24 0.11 0.23 -0.75 4.76 4.59 1uctA1 ASN 178 HB2 0.06 -0.04 0.12 -0.04 2.88 2.98 1uctA1 ASN 178 HB3 0.08 0.06 -0.10 -0.04 2.79 2.79 1uctA1 ASN 178 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1uctA1 ASN 178 HD22 0.12 0.02 0.02 -0.04 7.74 7.86 1uctA1 ARG 179 H 0.21 -0.01 -0.36 -0.55 8.46 7.74 1uctA1 ARG 179 HA 0.11 0.06 0.35 -0.75 4.34 4.10 1uctA1 ARG 179 HB2 0.14 -0.01 -0.06 -0.04 1.90 1.93 1uctA1 ARG 179 HB3 0.08 0.03 -0.02 -0.04 1.80 1.85 1uctA1 ARG 179 HG2 0.07 0.02 0.02 -0.04 1.67 1.74 1uctA1 ARG 179 HG3 0.12 -0.08 0.01 -0.04 1.67 1.67 1uctA1 ARG 179 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 1uctA1 ARG 179 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.12 1uctA1 SER 180 H 0.28 0.37 -0.33 -0.55 8.46 8.23 1uctA1 SER 180 HA 0.14 0.18 0.78 -0.75 4.49 4.83 1uctA1 SER 180 HB2 0.28 -0.00 0.27 -0.04 3.95 4.45 1uctA1 SER 180 HB3 0.15 0.01 0.12 -0.04 3.93 4.17 1uctA1 PRO 181 HA 0.19 0.06 0.31 -0.51 4.44 4.50 1uctA1 PRO 181 HB2 -0.55 0.01 -0.05 -0.04 2.28 1.66 1uctA1 PRO 181 HB3 0.09 0.03 0.04 -0.04 2.02 2.15 1uctA1 PRO 181 HG2 -0.24 -0.00 -0.02 -0.04 2.03 1.73 1uctA1 PRO 181 HG3 -0.03 0.04 0.02 -0.04 2.03 2.01 1uctA1 PRO 181 HD2 0.09 0.09 0.09 -0.04 3.68 3.91 1uctA1 PRO 181 HD3 0.11 0.37 -0.15 -0.04 3.65 3.94 1uctA1 TYR 182 H 0.05 0.06 -0.44 -0.55 8.29 7.41 1uctA1 TYR 182 HA -0.38 0.24 0.90 -0.75 4.56 4.57 1uctA1 TYR 182 HB2 -0.09 0.04 -0.10 -0.04 3.06 2.87 1uctA1 TYR 182 HB3 -0.22 0.05 0.17 -0.04 2.98 2.94 1uctA1 TYR 182 HD2 -0.18 0.03 -0.12 -0.04 7.15 6.84 1uctA1 TYR 182 HE2 -0.07 -0.00 -0.10 -0.04 6.85 6.63 1uctA1 LEU 183 H 0.22 0.43 -0.11 -0.55 8.37 8.36 1uctA1 LEU 183 HA 0.08 0.23 0.95 -0.75 4.35 4.86 1uctA1 LEU 183 HB2 0.28 0.00 0.19 -0.04 1.64 2.07 1uctA1 LEU 183 HB3 0.13 -0.02 0.05 -0.04 1.64 1.77 1uctA1 LEU 183 HG 0.11 -0.07 -0.07 -0.04 1.64 1.57 1uctA1 LEU 183 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 1uctA1 LEU 183 HD23 0.02 0.05 -0.03 -0.04 0.89 0.89 1uctA1 TRP 184 H 0.27 0.64 0.27 -0.55 7.97 8.60 1uctA1 TRP 184 HA 0.27 0.19 0.85 -0.75 4.62 5.18 1uctA1 TRP 184 HB2 -0.10 0.01 -0.13 -0.04 3.23 2.96 1uctA1 TRP 184 HB3 0.08 -0.03 -0.03 -0.04 3.23 3.22 1uctA1 TRP 184 HD1 -0.27 0.02 -1.08 -0.04 7.22 5.86 1uctA1 TRP 184 HE1 -1.73 0.33 -0.12 -0.04 10.20 8.64 1uctA1 TRP 184 HE3 -1.00 -0.00 -0.18 -0.04 7.59 6.36 1uctA1 TRP 184 HZ2 -0.63 0.04 -0.13 -0.04 7.44 6.67 1uctA1 TRP 184 HZ3 -0.36 -0.03 -0.14 -0.04 7.13 6.57 1uctA1 TRP 184 HH2 -0.14 0.02 -0.10 -0.04 7.19 6.94 1uctA1 SER 185 H 0.31 0.39 0.27 -0.55 8.46 8.89 1uctA1 SER 185 HA 0.48 -0.18 0.49 -0.75 4.49 4.53 1uctA1 SER 185 HB2 0.39 0.17 -0.07 -0.04 3.95 4.39 1uctA1 SER 185 HB3 0.13 -0.01 0.11 -0.04 3.93 4.12 1uctA1 PHE 186 H 0.37 0.49 0.17 -0.55 8.34 8.82 1uctA1 PHE 186 HA 0.22 0.01 0.53 -0.75 4.62 4.63 1uctA1 PHE 186 HB2 0.17 -0.06 0.16 -0.04 3.15 3.37 1uctA1 PHE 186 HB3 0.12 0.17 0.09 -0.04 3.06 3.40 1uctA1 PHE 186 HD2 0.13 0.06 0.06 -0.04 7.28 7.50 1uctA1 PHE 186 HE2 0.08 0.00 0.01 -0.04 7.38 7.44 1uctA1 PHE 186 HZ 0.06 0.01 0.07 -0.04 7.32 7.41 1uctA1 PRO 187 HA -0.55 0.18 0.61 -0.51 4.44 4.17 1uctA1 PRO 187 HB2 -0.12 0.15 0.00 -0.04 2.28 2.28 1uctA1 PRO 187 HB3 -0.24 -0.02 0.02 -0.04 2.02 1.74 1uctA1 PRO 187 HG2 0.13 0.03 0.08 -0.04 2.03 2.24 1uctA1 PRO 187 HG3 0.18 0.01 0.04 -0.04 2.03 2.23 1uctA1 PRO 187 HD2 0.45 0.03 0.24 -0.04 3.68 4.35 1uctA1 PRO 187 HD3 0.37 0.12 0.12 -0.04 3.65 4.21 1uctA1 SER 188 H -0.22 0.33 0.29 -0.55 8.46 8.32 1uctA1 SER 188 HA 0.06 0.18 0.54 -0.75 4.49 4.52 1uctA1 SER 188 HB2 -0.04 -0.19 0.18 -0.04 3.95 3.86 1uctA1 SER 188 HB3 -0.03 0.00 -0.03 -0.04 3.93 3.83 1uctA1 ASN 189 H 0.02 0.06 0.25 -0.55 8.53 8.31 1uctA1 ASN 189 HA 0.02 0.03 0.46 -0.75 4.76 4.52 1uctA1 ASN 189 HB2 0.00 0.07 0.11 -0.04 2.88 3.02 1uctA1 ASN 189 HB3 0.10 -0.00 0.19 -0.04 2.79 3.03 1uctA1 ASN 189 HD21 -0.69 0.52 0.16 -0.04 7.03 6.98 1uctA1 ASN 189 HD22 -0.17 0.02 -0.05 -0.04 7.74 7.49 1uctA1 ALA 190 H -0.00 0.06 0.21 -0.55 8.40 8.12 1uctA1 ALA 190 HA -0.01 0.40 0.96 -0.75 4.34 4.93 1uctA1 ALA 190 HB3 0.01 -0.02 0.01 -0.04 1.41 1.36 1uctA1 LEU 191 H 0.03 0.66 0.34 -0.55 8.37 8.86 1uctA1 LEU 191 HA -0.00 0.13 0.91 -0.75 4.35 4.64 1uctA1 LEU 191 HB2 -0.01 -0.02 0.07 -0.04 1.64 1.63 1uctA1 LEU 191 HB3 -0.03 -0.01 -0.06 -0.04 1.64 1.50 1uctA1 LEU 191 HG -0.12 0.05 -0.24 -0.04 1.64 1.29 1uctA1 LEU 191 HD13 -0.12 -0.01 -0.29 -0.04 0.93 0.46 1uctA1 LEU 191 HD23 -0.08 0.05 -0.10 -0.04 0.89 0.71 1uctA1 GLU 192 H 0.02 0.17 0.12 -0.55 8.60 8.37 1uctA1 GLU 192 HA 0.09 0.28 1.20 -0.75 4.29 5.11 1uctA1 GLU 192 HB2 0.03 -0.03 0.00 -0.04 2.09 2.05 1uctA1 GLU 192 HB3 0.03 -0.04 0.12 -0.04 1.99 2.05 1uctA1 GLU 192 HG2 0.04 0.05 -0.33 -0.04 2.34 2.06 1uctA1 GLU 192 HG3 0.03 0.02 -0.15 -0.04 2.34 2.20 1uctA1 LEU 193 H 0.17 0.68 0.35 -0.55 8.37 9.02 1uctA1 LEU 193 HA 0.03 0.20 0.90 -0.75 4.35 4.73 1uctA1 LEU 193 HB2 0.20 0.13 0.11 -0.04 1.64 2.05 1uctA1 LEU 193 HB3 0.05 -0.04 -0.17 -0.04 1.64 1.43 1uctA1 LEU 193 HG -0.05 0.01 -0.04 -0.04 1.64 1.52 1uctA1 LEU 193 HD13 -0.05 -0.01 -0.29 -0.04 0.93 0.54 1uctA1 LEU 193 HD23 -0.22 -0.01 -0.14 -0.04 0.89 0.49 1uctA1 VAL 194 H 0.02 0.69 0.31 -0.55 8.24 8.72 1uctA1 VAL 194 HA 0.03 0.15 0.95 -0.75 4.13 4.50 1uctA1 VAL 194 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 1uctA1 VAL 194 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 1uctA1 VAL 194 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 1uctA1 VAL 195 H 0.03 0.22 0.11 -0.55 8.24 8.05 1uctA1 VAL 195 HA 0.01 0.35 0.92 -0.75 4.13 4.65 1uctA1 VAL 195 HB 0.01 -0.02 -0.26 -0.04 2.12 1.81 1uctA1 VAL 195 HG13 0.03 0.02 -0.27 -0.04 0.97 0.70 1uctA1 VAL 195 HG23 0.02 0.00 -0.24 -0.04 0.95 0.70 1uctA1 THR 196 H 0.01 0.59 0.14 -0.55 8.28 8.47 1uctA1 THR 196 HA 0.01 0.09 0.28 -0.75 4.39 4.02 1uctA1 THR 196 HB 0.01 -0.01 -0.22 -0.04 4.32 4.05 1uctA1 THR 196 HG23 0.01 -0.00 0.01 -0.04 1.22 1.19