============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 4 0.840 19.706 10.497 18.775 -99.200 -91.000 HIS 6 0.900 23.497 12.841 8.363 -99.200 -91.000 PHE 7 1.000 15.996 9.793 12.989 -99.200 -91.000 HIS 11 0.900 15.209 12.155 7.777 -99.200 -91.000 TYR 12 0.840 12.809 16.455 17.095 -99.200 -91.000 TYR 23 0.840 8.421 23.197 8.144 -99.200 -91.000 PHE 43 1.000 12.768 18.466 7.618 -99.200 -91.000 HIS 45 0.900 6.877 18.400 12.053 -99.200 -91.000 HIS 63 0.900 7.583 -2.609 8.889 -99.200 -91.000 PHE 74 1.000 6.249 9.589 16.463 -99.200 -91.000 HIS 82 0.900 6.246 21.548 -8.883 -99.200 -91.000 TRP 87 1.040 23.038 21.836 -9.403 -99.200 -91.000 TRP6 87 1.020 24.495 21.405 -7.601 -99.200 -91.000 TYR 92 0.840 12.597 20.917 -1.385 -99.200 -91.000 PHE 98 1.000 -1.660 11.424 13.649 -99.200 -91.000 HIS 112 0.900 17.491 4.159 6.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1un3A1 SER 4 H 0.05 0.21 0.12 -0.55 8.46 8.30 1un3A1 SER 4 HA 0.06 0.11 0.31 -0.75 4.49 4.22 1un3A1 SER 4 HB2 0.01 0.09 0.08 -0.04 3.95 4.08 1un3A1 SER 4 HB3 0.02 0.03 0.12 -0.04 3.93 4.07 1un3A1 ARG 5 H 0.08 0.05 -0.14 -0.55 8.46 7.90 1un3A1 ARG 5 HA 0.15 0.15 0.55 -0.75 4.34 4.44 1un3A1 ARG 5 HB2 0.08 -0.05 0.05 -0.04 1.90 1.94 1un3A1 ARG 5 HB3 0.12 0.17 0.07 -0.04 1.80 2.12 1un3A1 ARG 5 HG2 0.08 0.08 0.03 -0.04 1.67 1.82 1un3A1 ARG 5 HG3 0.05 -0.12 0.02 -0.04 1.67 1.58 1un3A1 ARG 5 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.17 1un3A1 ARG 5 HD3 0.06 0.08 -0.00 -0.04 3.22 3.32 1un3A1 TYR 6 H 0.20 0.02 -0.27 -0.55 8.29 7.69 1un3A1 TYR 6 HA 0.05 0.34 0.58 -0.75 4.56 4.77 1un3A1 TYR 6 HB2 -0.03 0.01 0.00 -0.04 3.06 3.00 1un3A1 TYR 6 HB3 0.02 0.02 0.12 -0.04 2.98 3.09 1un3A1 TYR 6 HD2 -0.06 0.16 0.03 -0.04 7.15 7.24 1un3A1 TYR 6 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.74 1un3A1 THR 7 H 0.09 0.43 -0.06 -0.55 8.28 8.19 1un3A1 THR 7 HA -0.16 0.03 0.46 -0.75 4.39 3.97 1un3A1 THR 7 HB 0.05 0.07 0.15 -0.04 4.32 4.55 1un3A1 THR 7 HG23 0.02 0.00 -0.06 -0.04 1.22 1.14 1un3A1 HIS 8 H 0.17 0.50 -0.13 -0.55 8.41 8.41 1un3A1 HIS 8 HA -0.00 0.04 0.47 -0.75 4.63 4.38 1un3A1 HIS 8 HB2 0.04 0.07 0.18 -0.04 3.26 3.51 1un3A1 HIS 8 HB3 0.07 0.10 0.12 -0.04 3.20 3.45 1un3A1 HIS 8 HD2 -0.01 -0.00 0.07 -0.04 6.97 6.97 1un3A1 HIS 8 HE1 0.01 -0.00 0.00 -0.04 7.75 7.71 1un3A1 PHE 9 H 0.23 0.47 -0.26 -0.55 8.34 8.23 1un3A1 PHE 9 HA -0.00 0.00 0.37 -0.75 4.62 4.23 1un3A1 PHE 9 HB2 0.07 0.02 -0.02 -0.04 3.15 3.18 1un3A1 PHE 9 HB3 0.01 0.20 0.18 -0.04 3.06 3.40 1un3A1 PHE 9 HD2 -0.01 -0.02 -0.32 -0.04 7.28 6.89 1un3A1 PHE 9 HE2 -0.12 -0.03 -0.25 -0.04 7.38 6.95 1un3A1 PHE 9 HZ -0.13 -0.00 -0.15 -0.04 7.32 6.99 1un3A1 LEU 10 H 0.01 0.50 -0.16 -0.55 8.37 8.17 1un3A1 LEU 10 HA -0.01 -0.01 0.40 -0.75 4.35 3.98 1un3A1 LEU 10 HB2 -0.10 0.13 0.16 -0.04 1.64 1.79 1un3A1 LEU 10 HB3 0.03 -0.05 0.02 -0.04 1.64 1.61 1un3A1 LEU 10 HG -0.43 0.21 0.06 -0.04 1.64 1.44 1un3A1 LEU 10 HD13 -0.40 -0.04 -0.03 -0.04 0.93 0.43 1un3A1 LEU 10 HD23 -0.09 -0.03 -0.05 -0.04 0.89 0.69 1un3A1 THR 11 H -0.04 0.46 -0.08 -0.55 8.28 8.07 1un3A1 THR 11 HA -0.00 0.01 0.45 -0.75 4.39 4.09 1un3A1 THR 11 HB -0.03 0.07 0.18 -0.04 4.32 4.50 1un3A1 THR 11 HG23 0.00 0.00 -0.00 -0.04 1.22 1.18 1un3A1 GLN 12 H -0.30 0.46 -0.21 -0.55 8.47 7.88 1un3A1 GLN 12 HA -0.34 0.11 0.50 -0.75 4.36 3.87 1un3A1 GLN 12 HB2 -0.71 0.03 0.11 -0.04 2.15 1.54 1un3A1 GLN 12 HB3 -0.96 -0.08 0.07 -0.04 2.02 1.01 1un3A1 GLN 12 HG2 -0.36 0.04 -0.01 -0.04 2.40 2.02 1un3A1 GLN 12 HG3 -0.67 0.11 0.07 -0.04 2.39 1.86 1un3A1 GLN 12 HE21 -0.04 -0.06 0.01 -0.04 6.97 6.83 1un3A1 GLN 12 HE22 -0.11 0.07 -0.00 -0.04 7.69 7.60 1un3A1 HIS 13 H -0.31 0.28 -0.19 -0.55 8.41 7.65 1un3A1 HIS 13 HA -0.59 0.32 1.07 -0.75 4.63 4.67 1un3A1 HIS 13 HB2 -1.08 0.11 0.01 -0.04 3.26 2.26 1un3A1 HIS 13 HB3 -0.57 -0.14 0.13 -0.04 3.20 2.57 1un3A1 HIS 13 HD2 -0.46 -0.04 -0.02 -0.04 6.97 6.40 1un3A1 HIS 13 HE1 -0.29 -0.10 0.08 -0.04 7.75 7.39 1un3A1 TYR 14 H 0.06 0.54 0.11 -0.55 8.29 8.46 1un3A1 TYR 14 HA 0.02 0.25 1.10 -0.75 4.56 5.17 1un3A1 TYR 14 HB2 -0.04 -0.05 -0.08 -0.04 3.06 2.86 1un3A1 TYR 14 HB3 -0.02 0.08 0.20 -0.04 2.98 3.20 1un3A1 TYR 14 HD2 0.03 0.08 -0.10 -0.04 7.15 7.12 1un3A1 TYR 14 HE2 0.08 0.01 -0.24 -0.04 6.85 6.66 1un3A1 ASP 15 H -0.12 0.69 0.10 -0.55 8.40 8.52 1un3A1 ASP 15 HA -0.29 0.08 0.61 -0.75 4.63 4.27 1un3A1 ASP 15 HB2 -0.07 0.11 -0.19 -0.04 2.71 2.52 1un3A1 ASP 15 HB3 0.20 -0.00 -0.02 -0.04 2.70 2.83 1un3A1 ALA 16 H -0.40 0.13 0.05 -0.55 8.40 7.64 1un3A1 ALA 16 HA -0.25 0.11 0.25 -0.75 4.34 3.70 1un3A1 ALA 16 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 1un3A1 LYS 17 H -0.10 0.06 -0.21 -0.55 8.42 7.61 1un3A1 LYS 17 HA -0.09 0.21 0.85 -0.75 4.32 4.53 1un3A1 PRO 18 HA -0.21 -0.00 0.49 -0.51 4.44 4.21 1un3A1 PRO 18 HB2 -0.74 0.18 -0.20 -0.04 2.28 1.48 1un3A1 PRO 18 HB3 -0.68 -0.00 -0.01 -0.04 2.02 1.29 1un3A1 PRO 18 HG2 -0.65 0.03 -0.09 -0.04 2.03 1.28 1un3A1 PRO 18 HG3 -1.66 0.06 -0.09 -0.04 2.03 0.30 1un3A1 PRO 18 HD2 -0.33 0.10 0.11 -0.04 3.68 3.52 1un3A1 PRO 18 HD3 -0.35 0.28 -0.21 -0.04 3.65 3.32 1un3A1 GLN 19 H -0.17 0.04 0.11 -0.55 8.47 7.91 1un3A1 GLN 19 HA -0.12 0.17 0.73 -0.75 4.36 4.39 1un3A1 GLN 19 HB2 -0.07 -0.10 0.23 -0.04 2.15 2.16 1un3A1 GLN 19 HB3 -0.07 -0.01 0.09 -0.04 2.02 2.00 1un3A1 GLN 19 HG2 -0.06 0.06 -0.02 -0.04 2.40 2.34 1un3A1 GLN 19 HG3 -0.07 0.04 -0.03 -0.04 2.39 2.30 1un3A1 GLN 19 HE21 -0.03 -0.01 0.00 -0.04 6.97 6.89 1un3A1 GLN 19 HE22 -0.04 0.02 -0.01 -0.04 7.69 7.63 1un3A1 GLY 20 H -0.10 0.04 0.13 -0.55 8.43 7.95 1un3A1 GLY 20 HA2 -0.11 0.18 0.63 -0.51 4.01 4.20 1un3A1 GLY 20 HA3 -0.07 -0.06 0.32 -0.51 4.01 3.69 1un3A1 ARG 21 H -0.11 0.15 0.03 -0.55 8.46 7.98 1un3A1 ARG 21 HA -0.42 0.18 0.62 -0.75 4.34 3.96 1un3A1 ARG 21 HB2 -0.11 0.00 0.05 -0.04 1.90 1.81 1un3A1 ARG 21 HB3 -0.07 -0.00 0.11 -0.04 1.80 1.81 1un3A1 ARG 21 HG2 -0.52 0.03 -0.12 -0.04 1.67 1.02 1un3A1 ARG 21 HG3 -0.38 0.05 -0.70 -0.04 1.67 0.60 1un3A1 ARG 21 HD2 -0.29 0.07 -0.14 -0.04 3.22 2.82 1un3A1 ARG 21 HD3 -0.12 -0.01 -0.09 -0.04 3.22 2.96 1un3A1 ASP 22 H 0.06 0.02 -0.10 -0.55 8.40 7.83 1un3A1 ASP 22 HA 0.05 0.32 0.73 -0.75 4.63 4.98 1un3A1 ASP 22 HB2 0.03 -0.04 0.21 -0.04 2.71 2.87 1un3A1 ASP 22 HB3 0.01 0.11 0.00 -0.04 2.70 2.78 1un3A1 ASP 23 H 0.04 0.22 0.20 -0.55 8.40 8.31 1un3A1 ASP 23 HA 0.08 0.11 0.36 -0.75 4.63 4.43 1un3A1 ASP 23 HB2 0.03 -0.07 0.19 -0.04 2.71 2.82 1un3A1 ASP 23 HB3 0.04 0.21 0.16 -0.04 2.70 3.07 1un3A1 ARG 24 H 0.05 0.06 -0.10 -0.55 8.46 7.91 1un3A1 ARG 24 HA 0.03 0.14 0.43 -0.75 4.34 4.19 1un3A1 ARG 24 HB2 0.04 -0.08 0.06 -0.04 1.90 1.87 1un3A1 ARG 24 HB3 0.02 0.00 -0.01 -0.04 1.80 1.77 1un3A1 TYR 25 H 0.14 -0.03 -0.36 -0.55 8.29 7.49 1un3A1 TYR 25 HA -0.06 0.06 0.39 -0.75 4.56 4.19 1un3A1 TYR 25 HB2 -0.06 -0.06 -0.11 -0.04 3.06 2.79 1un3A1 TYR 25 HB3 -0.04 0.00 -0.04 -0.04 2.98 2.86 1un3A1 TYR 25 HD2 -0.08 -0.05 -0.11 -0.04 7.15 6.87 1un3A1 TYR 25 HE2 -0.11 0.01 -0.10 -0.04 6.85 6.62 1un3A1 CYS 26 H 0.05 0.42 -0.24 -0.55 8.50 8.18 1un3A1 CYS 26 HA -0.40 0.05 0.23 -0.75 4.58 3.71 1un3A1 CYS 26 HB2 0.06 0.09 0.00 -0.04 2.97 3.08 1un3A1 CYS 26 HB3 -0.08 0.01 -0.18 -0.04 2.97 2.68 1un3A1 GLU 27 H 0.00 0.45 -0.19 -0.55 8.60 8.32 1un3A1 GLU 27 HA 0.13 0.09 0.35 -0.75 4.29 4.11 1un3A1 GLU 27 HB2 0.04 -0.01 0.17 -0.04 2.09 2.25 1un3A1 GLU 27 HB3 0.06 -0.01 0.05 -0.04 1.99 2.05 1un3A1 GLU 27 HG2 0.18 0.31 0.20 -0.04 2.34 2.99 1un3A1 GLU 27 HG3 0.20 -0.03 0.11 -0.04 2.34 2.57 1un3A1 SER 28 H -0.10 0.45 -0.22 -0.55 8.46 8.05 1un3A1 SER 28 HA -0.06 0.03 0.50 -0.75 4.49 4.20 1un3A1 SER 28 HB2 -0.04 -0.02 0.10 -0.04 3.95 3.94 1un3A1 SER 28 HB3 -0.12 0.06 0.19 -0.04 3.93 4.02 1un3A1 ILE 29 H -0.43 0.68 0.02 -0.55 8.25 7.97 1un3A1 ILE 29 HA -0.27 0.01 0.33 -0.75 4.18 3.49 1un3A1 ILE 29 HB -0.77 -0.06 0.04 -0.04 1.89 1.06 1un3A1 ILE 29 HG12 -0.81 0.09 -0.17 -0.04 1.49 0.55 1un3A1 ILE 29 HG13 -0.36 -0.05 0.04 -0.04 1.21 0.80 1un3A1 ILE 29 HG23 -1.07 0.06 -0.10 -0.04 0.93 -0.22 1un3A1 ILE 29 HD13 -0.64 0.00 -0.10 -0.04 0.88 0.10 1un3A1 MET 30 H -0.26 0.57 -0.22 -0.55 8.47 8.02 1un3A1 MET 30 HA -0.05 0.08 0.35 -0.75 4.52 4.15 1un3A1 MET 30 HB2 -0.19 0.07 -0.00 -0.04 2.15 1.99 1un3A1 MET 30 HB3 -0.15 -0.02 -0.12 -0.04 2.03 1.70 1un3A1 MET 30 HG2 -0.38 0.08 0.01 -0.04 2.63 2.31 1un3A1 MET 30 HG3 -1.32 -0.05 -0.15 -0.04 2.56 1.00 1un3A1 MET 30 HE3 -0.18 0.01 -0.10 -0.04 2.10 1.79 1un3A1 ARG 31 H -0.06 0.36 -0.34 -0.55 8.46 7.86 1un3A1 ARG 31 HA 0.01 -0.03 0.47 -0.75 4.34 4.03 1un3A1 ARG 31 HB2 0.02 0.01 0.12 -0.04 1.90 2.00 1un3A1 ARG 31 HB3 -0.02 0.15 0.20 -0.04 1.80 2.08 1un3A1 ARG 31 HG2 -0.00 0.02 -0.19 -0.04 1.67 1.45 1un3A1 ARG 31 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 1un3A1 ARG 31 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 1un3A1 ARG 31 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.15 1un3A1 ARG 32 H -0.07 0.52 -0.02 -0.55 8.46 8.33 1un3A1 ARG 32 HA -0.03 -0.01 0.36 -0.75 4.34 3.91 1un3A1 ARG 32 HB2 -0.10 0.07 0.13 -0.04 1.90 1.96 1un3A1 ARG 32 HB3 -0.05 -0.04 0.04 -0.04 1.80 1.70 1un3A1 ARG 32 HG2 -0.04 -0.06 0.04 -0.04 1.67 1.57 1un3A1 ARG 32 HG3 -0.08 0.27 0.03 -0.04 1.67 1.85 1un3A1 ARG 32 HD2 -0.04 -0.02 0.00 -0.04 3.22 3.12 1un3A1 ARG 32 HD3 -0.05 -0.06 -0.03 -0.04 3.22 3.04 1un3A1 ARG 33 H -0.05 0.46 -0.32 -0.55 8.46 8.00 1un3A1 ARG 33 HA -0.01 0.09 0.65 -0.75 4.34 4.32 1un3A1 ARG 33 HB2 0.04 -0.00 0.04 -0.04 1.90 1.94 1un3A1 ARG 33 HB3 0.00 0.08 0.13 -0.04 1.80 1.97 1un3A1 ARG 33 HG2 -0.07 0.01 0.02 -0.04 1.67 1.59 1un3A1 ARG 33 HG3 0.13 0.05 0.01 -0.04 1.67 1.82 1un3A1 ARG 33 HD2 0.01 0.09 0.10 -0.04 3.22 3.38 1un3A1 ARG 33 HD3 -0.02 -0.04 -0.19 -0.04 3.22 2.92 1un3A1 GLY 34 H -0.01 0.35 -0.43 -0.55 8.43 7.79 1un3A1 GLY 34 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 1un3A1 GLY 34 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 1un3A1 LEU 35 H -0.01 0.59 0.04 -0.55 8.37 8.45 1un3A1 LEU 35 HA -0.02 0.21 0.79 -0.75 4.35 4.58 1un3A1 LEU 35 HB2 -0.04 0.03 0.08 -0.04 1.64 1.67 1un3A1 LEU 35 HB3 -0.05 -0.09 0.17 -0.04 1.64 1.63 1un3A1 LEU 35 HG -0.05 0.08 -0.37 -0.04 1.64 1.26 1un3A1 LEU 35 HD13 -0.15 -0.01 -0.01 -0.04 0.93 0.72 1un3A1 LEU 35 HD23 -0.09 0.01 -0.08 -0.04 0.89 0.68 1un3A1 THR 36 H 0.02 0.09 -0.30 -0.55 8.28 7.55 1un3A1 THR 36 HA 0.04 0.20 0.79 -0.75 4.39 4.67 1un3A1 THR 36 HB 0.08 -0.07 0.09 -0.04 4.32 4.38 1un3A1 THR 36 HG23 0.10 0.03 -0.38 -0.04 1.22 0.92 1un3A1 SER 37 H 0.02 0.22 -0.28 -0.55 8.46 7.88 1un3A1 SER 37 HA 0.12 0.14 0.84 -0.75 4.49 4.84 1un3A1 SER 37 HB2 0.13 -0.05 -0.18 -0.04 3.95 3.81 1un3A1 SER 37 HB3 0.12 0.02 0.15 -0.04 3.93 4.17 1un3A1 PRO 38 HA -0.52 0.11 0.20 -0.51 4.44 3.72 1un3A1 PRO 38 HB2 -0.77 0.18 0.05 -0.04 2.28 1.69 1un3A1 PRO 38 HB3 -2.08 -0.07 0.04 -0.04 2.02 -0.14 1un3A1 PRO 38 HG2 -0.28 0.04 -0.06 -0.04 2.03 1.69 1un3A1 PRO 38 HG3 -0.36 -0.03 0.03 -0.04 2.03 1.63 1un3A1 PRO 38 HD2 -0.11 0.06 0.11 -0.04 3.68 3.70 1un3A1 PRO 38 HD3 -0.06 0.08 0.35 -0.04 3.65 3.98 1un3A1 CYS 39 H -0.34 0.60 0.07 -0.55 8.50 8.29 1un3A1 CYS 39 HA 0.01 0.02 0.46 -0.75 4.58 4.32 1un3A1 CYS 39 HB2 -0.17 -0.03 0.00 -0.04 2.97 2.74 1un3A1 CYS 39 HB3 -0.07 0.03 -0.11 -0.04 2.97 2.77 1un3A1 LYS 40 H 0.06 0.48 0.28 -0.55 8.42 8.68 1un3A1 LYS 40 HA -0.03 0.01 0.58 -0.75 4.32 4.13 1un3A1 LYS 40 HB2 -0.02 0.10 0.15 -0.04 1.87 2.05 1un3A1 LYS 40 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 1un3A1 LYS 40 HG2 -0.02 -0.00 -0.14 -0.04 1.46 1.26 1un3A1 LYS 40 HG3 -0.02 -0.07 0.09 -0.04 1.46 1.41 1un3A1 LYS 40 HD2 -0.07 0.01 0.03 -0.04 1.69 1.62 1un3A1 LYS 40 HD3 -0.12 0.01 -0.01 -0.04 1.68 1.51 1un3A1 LYS 40 HE2 -0.06 0.15 0.14 -0.04 2.99 3.18 1un3A1 LYS 40 HE3 -0.04 -0.07 0.07 -0.04 2.99 2.91 1un3A1 ASP 41 H -0.00 0.09 0.16 -0.55 8.40 8.09 1un3A1 ASP 41 HA 0.02 0.11 0.32 -0.75 4.63 4.33 1un3A1 ASP 41 HB2 -0.02 0.04 0.11 -0.04 2.71 2.79 1un3A1 ASP 41 HB3 0.00 -0.04 0.11 -0.04 2.70 2.73 1un3A1 ILE 42 H 0.02 0.17 0.06 -0.55 8.25 7.94 1un3A1 ILE 42 HA 0.08 0.34 0.85 -0.75 4.18 4.70 1un3A1 ILE 42 HB 0.01 -0.06 0.04 -0.04 1.89 1.84 1un3A1 ILE 42 HG12 0.04 0.06 0.03 -0.04 1.49 1.58 1un3A1 ILE 42 HG13 0.03 -0.10 -0.50 -0.04 1.21 0.60 1un3A1 ILE 42 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1un3A1 ILE 42 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 1un3A1 ASN 43 H -0.02 0.53 0.25 -0.55 8.53 8.75 1un3A1 ASN 43 HA -0.09 0.08 0.70 -0.75 4.76 4.70 1un3A1 ASN 43 HB2 -0.15 -0.00 -0.23 -0.04 2.88 2.45 1un3A1 ASN 43 HB3 -0.24 -0.05 -0.00 -0.04 2.79 2.46 1un3A1 ASN 43 HD21 -1.14 0.69 0.11 -0.04 7.03 6.65 1un3A1 ASN 43 HD22 -1.21 -0.19 -0.21 -0.04 7.74 6.09 1un3A1 ASP 44 H -0.12 0.16 0.14 -0.55 8.40 8.04 1un3A1 ASP 44 HA -0.06 0.18 0.94 -0.75 4.63 4.93 1un3A1 ASP 44 HB2 -0.20 -0.01 0.07 -0.04 2.71 2.54 1un3A1 ASP 44 HB3 -0.13 0.03 -0.16 -0.04 2.70 2.40 1un3A1 PHE 45 H 0.11 0.65 0.31 -0.55 8.34 8.86 1un3A1 PHE 45 HA -0.08 0.28 0.85 -0.75 4.62 4.91 1un3A1 PHE 45 HB2 0.06 -0.09 0.10 -0.04 3.15 3.18 1un3A1 PHE 45 HB3 -0.02 -0.00 -0.16 -0.04 3.06 2.83 1un3A1 PHE 45 HD2 -0.06 -0.03 -0.29 -0.04 7.28 6.86 1un3A1 PHE 45 HE2 -0.20 0.04 -0.21 -0.04 7.38 6.97 1un3A1 PHE 45 HZ -0.21 -0.00 -0.20 -0.04 7.32 6.86 1un3A1 ILE 46 H -0.05 0.86 0.29 -0.55 8.25 8.80 1un3A1 ILE 46 HA -0.19 0.12 0.87 -0.75 4.18 4.22 1un3A1 ILE 46 HB 0.01 0.00 0.10 -0.04 1.89 1.95 1un3A1 ILE 46 HG12 -0.19 -0.03 -0.08 -0.04 1.49 1.15 1un3A1 ILE 46 HG13 -0.17 -0.00 -0.09 -0.04 1.21 0.91 1un3A1 ILE 46 HG23 -0.20 0.02 -0.08 -0.04 0.93 0.63 1un3A1 ILE 46 HD13 -0.17 -0.01 -0.07 -0.04 0.88 0.58 1un3A1 HIS 47 H 0.02 0.57 0.32 -0.55 8.41 8.77 1un3A1 HIS 47 HA 0.03 0.33 0.86 -0.75 4.63 5.09 1un3A1 HIS 47 HB2 0.10 -0.10 0.05 -0.04 3.26 3.27 1un3A1 HIS 47 HB3 0.03 0.07 0.12 -0.04 3.20 3.37 1un3A1 HIS 47 HD2 0.05 -0.08 -0.31 -0.04 6.97 6.58 1un3A1 HIS 47 HE1 0.11 -0.06 -0.16 -0.04 7.75 7.60 1un3A1 GLY 48 H 0.20 0.64 0.38 -0.55 8.43 9.11 1un3A1 GLY 48 HA2 0.18 0.01 0.37 -0.51 4.01 4.06 1un3A1 GLY 48 HA3 0.28 0.13 0.90 -0.51 4.01 4.80 1un3A1 ASN 49 H 0.20 0.14 0.17 -0.55 8.53 8.50 1un3A1 ASN 49 HA 0.21 0.17 0.71 -0.75 4.76 5.09 1un3A1 ASN 49 HB2 0.11 0.00 0.13 -0.04 2.88 3.08 1un3A1 ASN 49 HB3 0.10 -0.09 0.07 -0.04 2.79 2.83 1un3A1 ASN 49 HD21 0.06 0.06 0.02 -0.04 7.03 7.12 1un3A1 ASN 49 HD22 0.07 -0.00 0.05 -0.04 7.74 7.82 1un3A1 LYS 50 H 0.12 0.20 0.18 -0.55 8.42 8.37 1un3A1 LYS 50 HA -0.22 0.15 0.31 -0.75 4.32 3.80 1un3A1 LYS 50 HB2 -0.06 0.05 0.15 -0.04 1.87 1.97 1un3A1 LYS 50 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 1un3A1 LYS 50 HG2 -0.09 -0.04 0.01 -0.04 1.46 1.30 1un3A1 LYS 50 HG3 -0.60 0.07 0.02 -0.04 1.46 0.91 1un3A1 LYS 50 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 1un3A1 LYS 50 HD3 0.06 0.03 -0.02 -0.04 1.68 1.70 1un3A1 LYS 50 HE2 -0.04 0.05 -0.01 -0.04 2.99 2.95 1un3A1 LYS 50 HE3 0.06 -0.03 0.02 -0.04 2.99 3.00 1un3A1 ARG 51 H 0.05 0.09 -0.17 -0.55 8.46 7.88 1un3A1 ARG 51 HA 0.02 0.09 0.36 -0.75 4.34 4.05 1un3A1 ARG 51 HB2 0.03 0.05 0.05 -0.04 1.90 1.99 1un3A1 ARG 51 HB3 0.04 -0.00 0.08 -0.04 1.80 1.87 1un3A1 ARG 51 HG2 0.06 -0.10 -0.03 -0.04 1.67 1.55 1un3A1 ARG 51 HG3 0.05 0.07 -0.25 -0.04 1.67 1.49 1un3A1 ARG 51 HD2 0.03 0.03 -0.03 -0.04 3.22 3.21 1un3A1 ARG 51 HD3 0.03 0.03 -0.04 -0.04 3.22 3.20 1un3A1 SER 52 H 0.11 0.21 -0.35 -0.55 8.46 7.89 1un3A1 SER 52 HA 0.10 0.06 0.39 -0.75 4.49 4.29 1un3A1 SER 52 HB2 0.33 0.15 0.05 -0.04 3.95 4.44 1un3A1 SER 52 HB3 0.16 0.00 0.01 -0.04 3.93 4.06 1un3A1 ILE 53 H 0.11 0.26 -0.24 -0.55 8.25 7.83 1un3A1 ILE 53 HA -0.04 0.09 0.47 -0.75 4.18 3.95 1un3A1 ILE 53 HB -0.03 0.07 0.09 -0.04 1.89 1.98 1un3A1 ILE 53 HG12 -0.44 0.01 -0.10 -0.04 1.49 0.93 1un3A1 ILE 53 HG13 0.09 -0.02 -0.10 -0.04 1.21 1.13 1un3A1 ILE 53 HG23 0.03 0.00 -0.16 -0.04 0.93 0.76 1un3A1 ILE 53 HD13 -0.01 0.00 -0.24 -0.04 0.88 0.59 1un3A1 LYS 54 H 0.01 0.48 -0.02 -0.55 8.42 8.33 1un3A1 LYS 54 HA -0.10 0.04 0.43 -0.75 4.32 3.94 1un3A1 LYS 54 HB2 -0.02 0.04 0.14 -0.04 1.87 1.99 1un3A1 LYS 54 HB3 -0.09 0.00 0.04 -0.04 1.79 1.70 1un3A1 LYS 54 HG2 -0.17 0.00 0.06 -0.04 1.46 1.31 1un3A1 LYS 54 HG3 0.03 0.06 0.05 -0.04 1.46 1.55 1un3A1 ALA 55 H 0.02 0.44 -0.36 -0.55 8.40 7.94 1un3A1 ALA 55 HA -0.01 -0.02 0.28 -0.75 4.34 3.84 1un3A1 ALA 55 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 1un3A1 ILE 56 H 0.01 0.49 -0.60 -0.55 8.25 7.59 1un3A1 ILE 56 HA 0.02 0.11 0.08 -0.75 4.18 3.64 1un3A1 ILE 56 HB -0.05 0.05 -0.07 -0.04 1.89 1.78 1un3A1 ILE 56 HG12 0.12 0.01 0.08 -0.04 1.49 1.66 1un3A1 ILE 56 HG13 0.08 0.14 0.13 -0.04 1.21 1.52 1un3A1 ILE 56 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.63 1un3A1 ILE 56 HD13 -0.13 -0.02 -0.01 -0.04 0.88 0.67 1un3A1 CYS 57 H -0.05 0.55 -0.33 -0.55 8.50 8.13 1un3A1 CYS 57 HA -0.04 0.05 0.26 -0.75 4.58 4.09 1un3A1 CYS 57 HB2 -0.08 0.29 -0.04 -0.04 2.97 3.09 1un3A1 CYS 57 HB3 -0.07 -0.21 -0.10 -0.04 2.97 2.54 1un3A1 GLU 58 H -0.02 0.39 -0.67 -0.55 8.60 7.76 1un3A1 GLU 58 HA -0.02 0.15 0.74 -0.75 4.29 4.40 1un3A1 GLU 58 HB2 -0.01 0.05 0.03 -0.04 2.09 2.12 1un3A1 GLU 58 HB3 -0.01 -0.16 0.13 -0.04 1.99 1.90 1un3A1 GLU 58 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.22 1un3A1 GLU 58 HG3 -0.03 0.09 -0.43 -0.04 2.34 1.92 1un3A1 ASN 59 H -0.01 0.11 0.14 -0.55 8.53 8.22 1un3A1 ASN 59 HA -0.00 0.31 0.53 -0.75 4.76 4.85 1un3A1 ASN 59 HB2 -0.00 0.01 0.13 -0.04 2.88 2.97 1un3A1 ASN 59 HB3 -0.00 -0.07 0.12 -0.04 2.79 2.80 1un3A1 LYS 60 H -0.00 -0.03 -0.22 -0.55 8.42 7.62 1un3A1 LYS 60 HA 0.00 0.03 0.37 -0.75 4.32 3.97 1un3A1 LYS 60 HB2 -0.00 -0.05 0.08 -0.04 1.87 1.86 1un3A1 LYS 60 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 1un3A1 ASN 61 H 0.01 0.41 -0.22 -0.55 8.53 8.18 1un3A1 ASN 61 HA 0.02 0.15 0.79 -0.75 4.76 4.96 1un3A1 ASN 61 HB2 0.03 -0.06 -0.24 -0.04 2.88 2.57 1un3A1 ASN 61 HB3 0.06 0.02 -0.38 -0.04 2.79 2.46 1un3A1 ASN 61 HD21 0.09 -0.07 0.02 -0.04 7.03 7.03 1un3A1 ASN 61 HD22 0.20 0.41 0.07 -0.04 7.74 8.38 1un3A1 GLY 62 H 0.01 0.31 0.03 -0.55 8.43 8.24 1un3A1 GLY 62 HA2 0.02 0.20 0.96 -0.51 4.01 4.68 1un3A1 GLY 62 HA3 0.01 0.27 0.32 -0.51 4.01 4.10 1un3A1 ASN 63 H 0.01 0.59 0.32 -0.55 8.53 8.91 1un3A1 ASN 63 HA 0.01 0.14 0.79 -0.75 4.76 4.95 1un3A1 ASN 63 HB2 0.03 0.00 0.04 -0.04 2.88 2.91 1un3A1 ASN 63 HB3 0.03 0.08 0.04 -0.04 2.79 2.91 1un3A1 ASN 63 HD21 0.01 -0.06 0.03 -0.04 7.03 6.97 1un3A1 ASN 63 HD22 0.01 0.01 0.19 -0.04 7.74 7.91 1un3A1 PRO 64 HA 0.04 0.19 0.67 -0.51 4.44 4.82 1un3A1 PRO 64 HB2 0.01 -0.02 0.03 -0.04 2.28 2.26 1un3A1 PRO 64 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1un3A1 PRO 64 HG2 0.01 0.00 0.08 -0.04 2.03 2.08 1un3A1 PRO 64 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1un3A1 PRO 64 HD2 0.02 0.08 0.23 -0.04 3.68 3.96 1un3A1 PRO 64 HD3 0.01 0.16 0.15 -0.04 3.65 3.94 1un3A1 HIS 65 H 0.09 0.58 0.15 -0.55 8.41 8.69 1un3A1 HIS 65 HA -0.00 0.07 0.71 -0.75 4.63 4.66 1un3A1 HIS 65 HB2 -0.00 0.06 -0.31 -0.04 3.26 2.98 1un3A1 HIS 65 HB3 -0.00 -0.06 -0.37 -0.04 3.20 2.73 1un3A1 HIS 65 HD2 0.00 -0.03 -0.28 -0.04 6.97 6.61 1un3A1 HIS 65 HE1 0.00 0.00 -0.05 -0.04 7.75 7.66 1un3A1 ARG 66 H -0.35 0.12 0.06 -0.55 8.46 7.74 1un3A1 ARG 66 HA -0.15 0.03 0.28 -0.75 4.34 3.74 1un3A1 GLU 67 H -0.03 0.13 0.14 -0.55 8.60 8.29 1un3A1 GLU 67 HA -0.02 0.12 0.88 -0.75 4.29 4.52 1un3A1 ASN 68 H -0.00 0.23 0.10 -0.55 8.53 8.31 1un3A1 ASN 68 HA 0.00 0.02 0.33 -0.75 4.76 4.36 1un3A1 ASN 68 HB2 -0.01 -0.01 0.14 -0.04 2.88 2.96 1un3A1 ASN 68 HB3 -0.01 -0.07 -0.13 -0.04 2.79 2.55 1un3A1 LEU 69 H 0.04 0.29 -0.33 -0.55 8.37 7.83 1un3A1 LEU 69 HA 0.05 0.16 0.98 -0.75 4.35 4.78 1un3A1 LEU 69 HB2 0.17 0.07 -0.10 -0.04 1.64 1.73 1un3A1 LEU 69 HB3 0.09 0.00 0.03 -0.04 1.64 1.72 1un3A1 LEU 69 HG 0.07 0.12 -0.20 -0.04 1.64 1.58 1un3A1 LEU 69 HD13 0.13 -0.03 -0.13 -0.04 0.93 0.85 1un3A1 LEU 69 HD23 0.10 0.01 -0.20 -0.04 0.89 0.76 1un3A1 ARG 70 H 0.02 0.70 0.38 -0.55 8.46 9.01 1un3A1 ARG 70 HA 0.05 0.19 0.88 -0.75 4.34 4.71 1un3A1 ARG 70 HB2 -0.02 -0.09 -0.10 -0.04 1.90 1.64 1un3A1 ARG 70 HB3 -0.00 0.13 -0.03 -0.04 1.80 1.85 1un3A1 ARG 70 HG2 0.00 -0.11 -0.60 -0.04 1.67 0.92 1un3A1 ARG 70 HG3 -0.02 -0.10 -0.25 -0.04 1.67 1.26 1un3A1 ARG 70 HD2 0.00 -0.01 -0.19 -0.04 3.22 2.99 1un3A1 ARG 70 HD3 -0.01 -0.09 -0.17 -0.04 3.22 2.90 1un3A1 ILE 71 H 0.02 0.61 0.24 -0.55 8.25 8.57 1un3A1 ILE 71 HA -0.11 0.23 1.08 -0.75 4.18 4.62 1un3A1 ILE 71 HB -0.36 -0.10 -0.07 -0.04 1.89 1.33 1un3A1 ILE 71 HG12 -0.06 0.21 -0.07 -0.04 1.49 1.53 1un3A1 ILE 71 HG13 -0.14 0.01 -0.04 -0.04 1.21 1.00 1un3A1 ILE 71 HG23 0.03 0.03 -0.08 -0.04 0.93 0.87 1un3A1 ILE 71 HD13 -0.21 -0.04 -0.08 -0.04 0.88 0.52 1un3A1 SER 72 H -0.02 0.38 0.33 -0.55 8.46 8.60 1un3A1 SER 72 HA 0.05 0.30 0.69 -0.75 4.49 4.78 1un3A1 SER 72 HB2 0.26 -0.04 0.19 -0.04 3.95 4.32 1un3A1 SER 72 HB3 0.16 -0.02 0.21 -0.04 3.93 4.24 1un3A1 LYS 73 H 0.03 0.44 0.15 -0.55 8.42 8.49 1un3A1 LYS 73 HA 0.00 0.10 0.63 -0.75 4.32 4.30 1un3A1 LYS 73 HB2 0.00 -0.03 0.06 -0.04 1.87 1.86 1un3A1 LYS 73 HB3 -0.00 -0.04 -0.03 -0.04 1.79 1.68 1un3A1 LYS 73 HG2 0.01 -0.03 -0.12 -0.04 1.46 1.28 1un3A1 LYS 73 HG3 0.01 0.00 -0.38 -0.04 1.46 1.05 1un3A1 LYS 73 HD2 0.01 0.03 -0.23 -0.04 1.69 1.45 1un3A1 LYS 73 HD3 0.00 -0.06 -0.05 -0.04 1.68 1.52 1un3A1 LYS 73 HE2 0.01 -0.11 -0.07 -0.04 2.99 2.77 1un3A1 LYS 73 HE3 0.01 0.22 -0.14 -0.04 2.99 3.04 1un3A1 SER 74 H -0.02 0.05 0.09 -0.55 8.46 8.04 1un3A1 SER 74 HA -0.09 0.09 0.60 -0.75 4.49 4.34 1un3A1 SER 74 HB2 -0.25 0.04 0.11 -0.04 3.95 3.81 1un3A1 SER 74 HB3 -0.12 -0.02 0.09 -0.04 3.93 3.85 1un3A1 SER 75 H -0.20 0.09 0.11 -0.55 8.46 7.91 1un3A1 SER 75 HA -0.23 0.19 0.58 -0.75 4.49 4.28 1un3A1 SER 75 HB2 -0.56 -0.03 -0.01 -0.04 3.95 3.31 1un3A1 SER 75 HB3 -1.34 0.01 -0.18 -0.04 3.93 2.38 1un3A1 PHE 76 H -0.15 0.72 0.22 -0.55 8.34 8.58 1un3A1 PHE 76 HA -0.05 0.13 0.93 -0.75 4.62 4.88 1un3A1 PHE 76 HB2 -0.09 0.04 -0.00 -0.04 3.15 3.05 1un3A1 PHE 76 HB3 -0.01 0.15 -0.04 -0.04 3.06 3.12 1un3A1 PHE 76 HD2 -0.01 0.11 -0.01 -0.04 7.28 7.33 1un3A1 PHE 76 HE2 0.01 -0.03 -0.10 -0.04 7.38 7.22 1un3A1 PHE 76 HZ 0.01 0.10 -0.35 -0.04 7.32 7.04 1un3A1 GLN 77 H 0.27 0.13 0.16 -0.55 8.47 8.49 1un3A1 GLN 77 HA 0.33 0.23 0.84 -0.75 4.36 5.00 1un3A1 GLN 77 HB2 0.31 -0.05 0.14 -0.04 2.15 2.52 1un3A1 GLN 77 HB3 0.30 0.05 0.03 -0.04 2.02 2.36 1un3A1 GLN 77 HG2 0.35 0.04 0.04 -0.04 2.40 2.78 1un3A1 GLN 77 HG3 0.28 -0.05 0.07 -0.04 2.39 2.65 1un3A1 GLN 77 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1un3A1 GLN 77 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.65 1un3A1 VAL 78 H 0.16 0.58 0.19 -0.55 8.24 8.62 1un3A1 VAL 78 HA -0.12 0.29 0.95 -0.75 4.13 4.50 1un3A1 VAL 78 HB 0.03 -0.10 -0.07 -0.04 2.12 1.93 1un3A1 VAL 78 HG13 -0.05 -0.00 -0.30 -0.04 0.97 0.58 1un3A1 VAL 78 HG23 -0.01 0.03 -0.33 -0.04 0.95 0.60 1un3A1 THR 79 H -0.01 0.72 0.31 -0.55 8.28 8.75 1un3A1 THR 79 HA 0.15 0.27 1.15 -0.75 4.39 5.21 1un3A1 THR 79 HB 0.44 -0.00 0.12 -0.04 4.32 4.84 1un3A1 THR 79 HG23 0.25 -0.01 -0.22 -0.04 1.22 1.19 1un3A1 THR 80 H 0.10 0.59 0.36 -0.55 8.28 8.78 1un3A1 THR 80 HA 0.05 0.18 0.86 -0.75 4.39 4.72 1un3A1 THR 80 HB 0.06 -0.06 0.17 -0.04 4.32 4.45 1un3A1 THR 80 HG23 0.03 -0.00 -0.21 -0.04 1.22 1.00 1un3A1 CYS 81 H 0.04 0.72 0.30 -0.55 8.50 9.01 1un3A1 CYS 81 HA 0.11 0.18 0.89 -0.75 4.58 5.01 1un3A1 CYS 81 HB2 -0.11 0.08 0.13 -0.04 2.97 3.03 1un3A1 CYS 81 HB3 -0.25 -0.03 -0.11 -0.04 2.97 2.54 1un3A1 LYS 82 H 0.20 0.55 0.26 -0.55 8.42 8.87 1un3A1 LYS 82 HA 0.16 0.26 1.06 -0.75 4.32 5.05 1un3A1 LYS 82 HB2 0.10 -0.05 0.13 -0.04 1.87 2.01 1un3A1 LYS 82 HB3 0.08 0.09 0.04 -0.04 1.79 1.96 1un3A1 LYS 82 HG2 0.06 0.03 -0.09 -0.04 1.46 1.41 1un3A1 LYS 82 HG3 0.07 -0.05 -0.26 -0.04 1.46 1.18 1un3A1 LEU 83 H 0.11 0.77 0.35 -0.55 8.37 9.05 1un3A1 LEU 83 HA -0.48 0.08 0.48 -0.75 4.35 3.68 1un3A1 LEU 83 HB2 -0.09 0.16 0.12 -0.04 1.64 1.79 1un3A1 LEU 83 HB3 -0.07 -0.08 0.13 -0.04 1.64 1.58 1un3A1 LEU 83 HG -0.18 0.07 -0.21 -0.04 1.64 1.28 1un3A1 LEU 83 HD13 -0.50 0.04 -0.01 -0.04 0.93 0.42 1un3A1 LEU 83 HD23 -0.12 0.03 -0.21 -0.04 0.89 0.55 1un3A1 HIS 84 H -0.14 0.66 0.41 -0.55 8.41 8.80 1un3A1 HIS 84 HA -0.05 0.09 0.81 -0.75 4.63 4.73 1un3A1 HIS 84 HB2 -0.04 0.00 -0.10 -0.04 3.26 3.09 1un3A1 HIS 84 HB3 -0.07 -0.04 -0.07 -0.04 3.20 2.98 1un3A1 HIS 84 HD2 -0.02 -0.02 -0.10 -0.04 6.97 6.78 1un3A1 HIS 84 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.70 1un3A1 GLY 85 H -0.57 0.06 0.13 -0.55 8.43 7.51 1un3A1 GLY 85 HA2 -0.19 -0.02 0.38 -0.51 4.01 3.67 1un3A1 GLY 85 HA3 -0.10 0.15 0.75 -0.51 4.01 4.30 1un3A1 GLY 86 H -0.06 0.10 0.16 -0.55 8.43 8.08 1un3A1 GLY 86 HA2 -0.07 0.21 0.50 -0.51 4.01 4.15 1un3A1 GLY 86 HA3 -0.04 -0.03 0.28 -0.51 4.01 3.71 1un3A1 SER 87 H -0.05 0.14 -0.09 -0.55 8.46 7.92 1un3A1 SER 87 HA 0.01 0.24 0.89 -0.75 4.49 4.88 1un3A1 SER 87 HB2 0.04 -0.06 0.00 -0.04 3.95 3.89 1un3A1 SER 87 HB3 0.02 0.10 0.10 -0.04 3.93 4.10 1un3A1 PRO 88 HA -0.29 0.20 0.58 -0.51 4.44 4.41 1un3A1 PRO 88 HB2 -1.11 -0.01 -0.03 -0.04 2.28 1.09 1un3A1 PRO 88 HB3 -0.40 0.05 0.10 -0.04 2.02 1.73 1un3A1 PRO 88 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 1un3A1 PRO 88 HG3 -0.09 0.06 0.06 -0.04 2.03 2.01 1un3A1 PRO 88 HD2 0.16 0.06 0.20 -0.04 3.68 4.06 1un3A1 PRO 88 HD3 0.01 0.22 0.31 -0.04 3.65 4.15 1un3A1 TRP 89 H 0.05 0.07 -0.31 -0.55 7.97 7.24 1un3A1 TRP 89 HA 0.00 0.18 0.92 -0.75 4.62 4.97 1un3A1 TRP 89 HB2 -0.01 -0.03 -0.00 -0.04 3.23 3.15 1un3A1 TRP 89 HB3 -0.00 0.08 0.04 -0.04 3.23 3.31 1un3A1 TRP 89 HD1 -0.01 -0.02 -0.03 -0.04 7.22 7.13 1un3A1 TRP 89 HE1 -0.00 -0.01 -0.04 -0.04 10.20 10.11 1un3A1 TRP 89 HE3 0.01 0.08 0.08 -0.04 7.59 7.72 1un3A1 TRP 89 HZ2 0.00 -0.02 -0.04 -0.04 7.44 7.34 1un3A1 TRP 89 HZ3 0.01 -0.00 -0.09 -0.04 7.13 7.01 1un3A1 TRP 89 HH2 0.01 0.02 -0.09 -0.04 7.19 7.09 1un3A1 PRO 90 HA 0.07 -0.09 0.05 -0.51 4.44 3.96 1un3A1 PRO 90 HB2 0.11 0.01 -0.01 -0.04 2.28 2.35 1un3A1 PRO 90 HB3 0.09 -0.06 0.10 -0.04 2.02 2.11 1un3A1 PRO 90 HG2 0.17 -0.01 0.08 -0.04 2.03 2.23 1un3A1 PRO 90 HG3 0.13 0.24 0.14 -0.04 2.03 2.50 1un3A1 PRO 90 HD2 0.43 0.04 0.19 -0.04 3.68 4.30 1un3A1 PRO 90 HD3 0.35 0.19 0.30 -0.04 3.65 4.46 1un3A1 PRO 91 HA 0.05 0.00 0.38 -0.51 4.44 4.36 1un3A1 PRO 91 HB2 0.03 0.03 -0.09 -0.04 2.28 2.20 1un3A1 PRO 91 HB3 0.03 0.01 0.06 -0.04 2.02 2.09 1un3A1 PRO 91 HG2 0.02 0.00 0.08 -0.04 2.03 2.09 1un3A1 PRO 91 HG3 0.03 0.01 0.08 -0.04 2.03 2.10 1un3A1 PRO 91 HD2 0.04 0.08 0.18 -0.04 3.68 3.94 1un3A1 PRO 91 HD3 0.04 0.11 0.40 -0.04 3.65 4.17 1un3A1 CYS 92 H 0.05 0.14 0.09 -0.55 8.50 8.23 1un3A1 CYS 92 HA -0.10 0.22 0.66 -0.75 4.58 4.60 1un3A1 CYS 92 HB2 0.18 -0.05 0.11 -0.04 2.97 3.17 1un3A1 CYS 92 HB3 -0.09 0.09 -0.06 -0.04 2.97 2.87 1un3A1 GLN 93 H -0.16 0.31 0.16 -0.55 8.47 8.23 1un3A1 GLN 93 HA -0.01 0.09 0.84 -0.75 4.36 4.52 1un3A1 GLN 93 HB2 -0.02 0.11 0.12 -0.04 2.15 2.32 1un3A1 GLN 93 HB3 0.01 -0.03 -0.03 -0.04 2.02 1.93 1un3A1 TYR 94 H 0.11 0.15 0.16 -0.55 8.29 8.16 1un3A1 TYR 94 HA 0.04 0.36 0.91 -0.75 4.56 5.11 1un3A1 TYR 94 HB2 0.01 -0.08 -0.13 -0.04 3.06 2.82 1un3A1 TYR 94 HB3 0.03 -0.03 -0.21 -0.04 2.98 2.72 1un3A1 TYR 94 HD2 0.01 -0.05 -0.54 -0.04 7.15 6.53 1un3A1 TYR 94 HE2 -0.01 0.09 -0.22 -0.04 6.85 6.67 1un3A1 ARG 95 H 0.15 0.74 0.29 -0.55 8.46 9.10 1un3A1 ARG 95 HA 0.04 0.01 0.88 -0.75 4.34 4.52 1un3A1 ARG 95 HB2 0.06 0.08 0.13 -0.04 1.90 2.13 1un3A1 ARG 95 HB3 0.02 0.00 0.02 -0.04 1.80 1.80 1un3A1 ARG 95 HG2 -0.07 0.05 -0.12 -0.04 1.67 1.49 1un3A1 ARG 95 HG3 -0.11 -0.00 -0.02 -0.04 1.67 1.50 1un3A1 ARG 95 HD2 -0.15 -0.03 0.02 -0.04 3.22 3.03 1un3A1 ARG 95 HD3 -0.06 0.04 0.11 -0.04 3.22 3.27 1un3A1 ALA 96 H 0.06 0.03 0.11 -0.55 8.40 8.06 1un3A1 ALA 96 HA 0.11 0.41 0.84 -0.75 4.34 4.95 1un3A1 ALA 96 HB3 0.11 -0.02 -0.23 -0.04 1.41 1.23 1un3A1 THR 97 H 0.09 0.63 0.32 -0.55 8.28 8.77 1un3A1 THR 97 HA 0.05 0.12 0.82 -0.75 4.39 4.62 1un3A1 THR 97 HB 0.06 -0.05 0.20 -0.04 4.32 4.48 1un3A1 THR 97 HG23 0.05 0.00 -0.11 -0.04 1.22 1.12 1un3A1 ALA 98 H 0.05 0.17 0.09 -0.55 8.40 8.17 1un3A1 ALA 98 HA 0.10 0.14 0.84 -0.75 4.34 4.66 1un3A1 ALA 98 HB3 0.04 0.02 0.15 -0.04 1.41 1.58 1un3A1 GLY 99 H 0.10 0.68 0.38 -0.55 8.43 9.05 1un3A1 GLY 99 HA2 0.11 0.14 0.72 -0.51 4.01 4.47 1un3A1 GLY 99 HA3 0.09 -0.02 0.30 -0.51 4.01 3.87 1un3A1 PHE 100 H 0.17 0.23 0.11 -0.55 8.34 8.30 1un3A1 PHE 100 HA 0.06 0.31 0.85 -0.75 4.62 5.09 1un3A1 PHE 100 HB2 0.03 0.04 -0.22 -0.04 3.15 2.97 1un3A1 PHE 100 HB3 0.02 -0.04 0.09 -0.04 3.06 3.09 1un3A1 PHE 100 HD2 0.03 -0.00 -0.16 -0.04 7.28 7.10 1un3A1 PHE 100 HE2 -0.01 -0.01 -0.14 -0.04 7.38 7.18 1un3A1 PHE 100 HZ -0.04 -0.00 -0.09 -0.04 7.32 7.15 1un3A1 ARG 101 H -0.25 0.63 0.31 -0.55 8.46 8.60 1un3A1 ARG 101 HA -0.16 0.06 0.56 -0.75 4.34 4.04 1un3A1 ARG 101 HB2 -0.04 0.00 0.16 -0.04 1.90 1.99 1un3A1 ARG 101 HB3 -0.01 0.09 -0.03 -0.04 1.80 1.82 1un3A1 ARG 101 HG2 -0.00 -0.13 -0.26 -0.04 1.67 1.23 1un3A1 ARG 101 HG3 -0.03 0.09 -0.23 -0.04 1.67 1.45 1un3A1 ARG 101 HD2 -0.03 0.13 -0.03 -0.04 3.22 3.25 1un3A1 ARG 101 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.08 1un3A1 ASN 102 H -0.07 0.10 0.15 -0.55 8.53 8.17 1un3A1 ASN 102 HA 0.02 0.19 0.70 -0.75 4.76 4.91 1un3A1 ASN 102 HB2 -0.05 -0.07 0.03 -0.04 2.88 2.76 1un3A1 ASN 102 HB3 -0.02 0.13 0.10 -0.04 2.79 2.96 1un3A1 ASN 102 HD21 -0.03 -0.02 -0.22 -0.04 7.03 6.71 1un3A1 ASN 102 HD22 -0.02 0.25 -0.38 -0.04 7.74 7.54 1un3A1 VAL 103 H 0.05 0.17 0.26 -0.55 8.24 8.17 1un3A1 VAL 103 HA -0.08 0.23 0.97 -0.75 4.13 4.50 1un3A1 VAL 103 HB -0.15 0.03 0.01 -0.04 2.12 1.97 1un3A1 VAL 103 HG13 -0.11 0.02 -0.17 -0.04 0.97 0.67 1un3A1 VAL 103 HG23 -0.25 -0.01 -0.03 -0.04 0.95 0.63 1un3A1 VAL 104 H -0.11 0.26 0.17 -0.55 8.24 8.00 1un3A1 VAL 104 HA -0.12 0.37 1.13 -0.75 4.13 4.76 1un3A1 VAL 104 HB -0.11 0.01 0.14 -0.04 2.12 2.12 1un3A1 VAL 104 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.70 1un3A1 VAL 104 HG23 -0.31 -0.01 -0.17 -0.04 0.95 0.42 1un3A1 VAL 105 H -0.05 0.63 0.37 -0.55 8.24 8.63 1un3A1 VAL 105 HA -0.05 0.21 1.10 -0.75 4.13 4.64 1un3A1 VAL 105 HB -0.14 0.03 0.11 -0.04 2.12 2.08 1un3A1 VAL 105 HG13 -0.04 -0.02 -0.22 -0.04 0.97 0.65 1un3A1 VAL 105 HG23 -0.09 -0.00 -0.23 -0.04 0.95 0.59 1un3A1 ALA 106 H 0.07 0.43 0.32 -0.55 8.40 8.67 1un3A1 ALA 106 HA 0.02 0.22 0.88 -0.75 4.34 4.70 1un3A1 ALA 106 HB3 0.08 0.01 0.08 -0.04 1.41 1.53 1un3A1 CYS 107 H -0.02 0.28 0.11 -0.55 8.50 8.32 1un3A1 CYS 107 HA -0.09 0.25 0.88 -0.75 4.58 4.86 1un3A1 CYS 107 HB2 -0.05 0.03 -0.06 -0.04 2.97 2.86 1un3A1 CYS 107 HB3 -0.08 -0.11 -0.21 -0.04 2.97 2.54 1un3A1 GLU 108 H -0.07 0.71 0.21 -0.55 8.60 8.90 1un3A1 GLU 108 HA -0.03 0.12 0.70 -0.75 4.29 4.32 1un3A1 GLU 108 HB2 -0.02 0.08 -0.15 -0.04 2.09 1.96 1un3A1 GLU 108 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 1un3A1 GLU 108 HG2 -0.02 -0.02 -0.16 -0.04 2.34 2.10 1un3A1 GLU 108 HG3 -0.02 -0.00 0.06 -0.04 2.34 2.34 1un3A1 ASN 109 H -0.03 0.20 0.10 -0.55 8.53 8.25 1un3A1 ASN 109 HA -0.04 0.06 0.33 -0.75 4.76 4.35 1un3A1 ASN 109 HB2 -0.04 0.10 0.04 -0.04 2.88 2.94 1un3A1 ASN 109 HB3 -0.04 0.02 0.20 -0.04 2.79 2.94 1un3A1 ASN 109 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.96 1un3A1 ASN 109 HD22 -0.02 -0.01 -0.07 -0.04 7.74 7.60 1un3A1 GLY 110 H -0.06 0.04 -0.35 -0.55 8.43 7.51 1un3A1 GLY 110 HA2 -0.08 0.07 0.19 -0.51 4.01 3.68 1un3A1 GLY 110 HA3 -0.08 0.09 0.34 -0.51 4.01 3.85 1un3A1 LEU 111 H -0.13 0.30 -0.31 -0.55 8.37 7.68 1un3A1 LEU 111 HA -0.32 0.23 0.88 -0.75 4.35 4.38 1un3A1 LEU 111 HB2 -0.20 -0.01 0.00 -0.04 1.64 1.39 1un3A1 LEU 111 HB3 -0.65 0.05 -0.00 -0.04 1.64 0.99 1un3A1 LEU 111 HG -0.24 0.11 -0.22 -0.04 1.64 1.25 1un3A1 LEU 111 HD13 -0.23 -0.03 -0.01 -0.04 0.93 0.62 1un3A1 LEU 111 HD23 -0.67 0.03 -0.04 -0.04 0.89 0.16 1un3A1 PRO 112 HA -0.26 0.18 0.66 -0.51 4.44 4.51 1un3A1 PRO 112 HB2 -1.54 0.02 -0.10 -0.04 2.28 0.63 1un3A1 PRO 112 HB3 -0.44 0.07 -0.02 -0.04 2.02 1.58 1un3A1 PRO 112 HG2 -0.26 0.01 0.02 -0.04 2.03 1.75 1un3A1 PRO 112 HG3 -0.22 0.08 -0.16 -0.04 2.03 1.69 1un3A1 PRO 112 HD2 -0.36 0.05 0.21 -0.04 3.68 3.54 1un3A1 PRO 112 HD3 -0.22 0.22 0.15 -0.04 3.65 3.76 1un3A1 VAL 113 H -0.14 0.60 0.36 -0.55 8.24 8.51 1un3A1 VAL 113 HA 0.04 0.24 0.82 -0.75 4.13 4.48 1un3A1 VAL 113 HB 0.08 -0.07 0.01 -0.04 2.12 2.11 1un3A1 VAL 113 HG13 0.02 -0.00 -0.31 -0.04 0.97 0.64 1un3A1 VAL 113 HG23 0.02 0.02 -0.23 -0.04 0.95 0.71 1un3A1 HIS 114 H -0.02 0.24 0.19 -0.55 8.41 8.29 1un3A1 HIS 114 HA 0.17 0.14 0.63 -0.75 4.63 4.81 1un3A1 HIS 114 HB2 0.05 0.12 -0.08 -0.04 3.26 3.32 1un3A1 HIS 114 HB3 0.01 -0.11 -0.02 -0.04 3.20 3.04 1un3A1 HIS 114 HD2 0.00 -0.08 -0.26 -0.04 6.97 6.59 1un3A1 HIS 114 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 1un3A1 LEU 115 H -0.26 0.22 0.14 -0.55 8.37 7.92 1un3A1 LEU 115 HA -0.17 0.21 1.01 -0.75 4.35 4.64 1un3A1 LEU 115 HB2 -0.46 -0.00 0.03 -0.04 1.64 1.17 1un3A1 LEU 115 HB3 -0.82 -0.01 0.13 -0.04 1.64 0.90 1un3A1 LEU 115 HG -0.34 0.09 -0.15 -0.04 1.64 1.20 1un3A1 LEU 115 HD13 -0.15 0.03 0.02 -0.04 0.93 0.79 1un3A1 LEU 115 HD23 -0.64 -0.01 -0.03 -0.04 0.89 0.17 1un3A1 ASP 116 H -0.20 0.64 0.16 -0.55 8.40 8.45 1un3A1 ASP 116 HA -0.14 0.05 0.53 -0.75 4.63 4.31 1un3A1 ASP 116 HB2 0.03 -0.03 -0.09 -0.04 2.71 2.58 1un3A1 ASP 116 HB3 -0.05 0.02 0.05 -0.04 2.70 2.67 1un3A1 GLN 117 H -0.08 0.06 0.04 -0.55 8.47 7.94 1un3A1 GLN 117 HB2 -0.06 0.02 -0.03 -0.04 2.15 2.05 1un3A1 GLN 117 HB3 -0.06 -0.00 -0.07 -0.04 2.02 1.84 1un3A1 GLN 117 HG2 -0.19 0.02 -0.08 -0.04 2.40 2.11 1un3A1 GLN 117 HG3 -0.20 0.10 -0.08 -0.04 2.39 2.16 1un3A1 GLN 117 HE21 -0.03 0.34 -0.11 -0.04 6.97 7.13 1un3A1 GLN 117 HE22 -0.04 -0.04 -0.05 -0.04 7.69 7.51