============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 12 0.840 21.072 -7.201 9.587 -99.200 -91.000 HIS 15 0.900 21.466 -2.953 17.818 -99.200 -91.000 TYR 17 0.840 17.016 -5.555 14.066 -99.200 -91.000 PHE 20 1.000 6.676 -6.132 20.112 -99.200 -91.000 TRP 26 1.040 7.204 7.263 15.626 -99.200 -91.000 TRP6 26 1.020 8.446 8.514 17.210 -99.200 -91.000 PHE 52 1.000 16.751 -8.649 10.311 -99.200 -91.000 TYR 64 0.840 -2.097 -5.159 11.105 -99.200 -91.000 TYR 66 0.840 0.968 2.930 4.531 -99.200 -91.000 TRP 68 1.040 3.572 3.848 14.012 -99.200 -91.000 TRP6 68 1.020 3.564 5.757 12.629 -99.200 -91.000 HIS 72 0.900 10.352 12.242 16.773 -99.200 -91.000 TRP 83 1.040 11.765 14.120 8.531 -99.200 -91.000 TRP6 83 1.020 9.912 12.788 9.103 -99.200 -91.000 TRP 85 1.040 17.437 6.871 12.267 -99.200 -91.000 TRP6 85 1.020 15.640 5.665 11.307 -99.200 -91.000 TYR 93 0.840 19.517 3.125 3.824 -99.200 -91.000 PHE 94 1.000 19.926 10.587 4.780 -99.200 -91.000 TRP 96 1.040 13.010 10.397 3.746 -99.200 -91.000 TRP6 96 1.020 11.229 10.365 5.304 -99.200 -91.000 HIS 108 0.900 4.826 16.976 10.868 -99.200 -91.000 PHE 118 1.000 5.363 -4.073 4.527 -99.200 -91.000 TRP 121 1.040 12.791 4.555 5.564 -99.200 -91.000 TRP6 121 1.020 14.630 5.967 5.999 -99.200 -91.000 TYR 124 0.840 0.436 6.259 7.669 -99.200 -91.000 TYR 132 0.840 4.906 -1.646 18.394 -99.200 -91.000 PHE 136 1.000 14.786 -6.739 21.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uv0A1 ALA 10 HA -0.04 0.02 0.22 -0.75 4.34 3.79 1uv0A1 ALA 10 HB3 -0.03 -0.03 0.05 -0.04 1.41 1.36 1uv0A1 ARG 11 H -0.03 0.16 -0.00 -0.55 8.46 8.03 1uv0A1 ARG 11 HA -0.05 0.13 0.65 -0.75 4.34 4.32 1uv0A1 ARG 11 HB2 -0.03 0.00 0.04 -0.04 1.90 1.87 1uv0A1 ARG 11 HB3 -0.03 0.01 0.16 -0.04 1.80 1.90 1uv0A1 ARG 11 HG2 -0.03 0.02 -0.02 -0.04 1.67 1.60 1uv0A1 ARG 11 HG3 -0.03 -0.08 -0.15 -0.04 1.67 1.37 1uv0A1 ARG 11 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.15 1uv0A1 ARG 11 HD3 -0.02 0.01 0.00 -0.04 3.22 3.16 1uv0A1 ILE 12 H -0.05 0.14 -0.79 -0.55 8.25 6.99 1uv0A1 ILE 12 HA -0.06 0.02 0.28 -0.75 4.18 3.67 1uv0A1 ILE 12 HB -0.10 0.04 -0.09 -0.04 1.89 1.70 1uv0A1 ILE 12 HG12 -0.09 0.02 -0.16 -0.04 1.49 1.21 1uv0A1 ILE 12 HG13 -0.06 -0.07 -0.42 -0.04 1.21 0.61 1uv0A1 ILE 12 HG23 -0.08 -0.01 -0.13 -0.04 0.93 0.67 1uv0A1 ILE 12 HD13 -0.11 -0.01 -0.22 -0.04 0.88 0.50 1uv0A1 ARG 13 H -0.04 0.17 0.08 -0.55 8.46 8.12 1uv0A1 ARG 13 HA -0.02 0.21 0.88 -0.75 4.34 4.65 1uv0A1 ARG 13 HB2 -0.00 0.05 -0.00 -0.04 1.90 1.91 1uv0A1 ARG 13 HB3 -0.01 0.02 -0.05 -0.04 1.80 1.72 1uv0A1 ARG 13 HG2 -0.02 -0.04 -0.04 -0.04 1.67 1.53 1uv0A1 ARG 13 HG3 -0.02 -0.02 -0.01 -0.04 1.67 1.59 1uv0A1 ARG 13 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.12 1uv0A1 ARG 13 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1uv0A1 CYS 14 H 0.00 0.21 0.10 -0.55 8.50 8.26 1uv0A1 CYS 14 HA -0.01 0.17 0.79 -0.75 4.58 4.78 1uv0A1 CYS 14 HB2 0.01 0.02 -0.20 -0.04 2.97 2.76 1uv0A1 CYS 14 HB3 -0.00 0.07 -0.14 -0.04 2.97 2.85 1uv0A1 PRO 15 HA 0.06 0.02 0.44 -0.51 4.44 4.46 1uv0A1 PRO 15 HB2 0.18 0.08 -0.13 -0.04 2.28 2.37 1uv0A1 PRO 15 HB3 0.10 0.02 0.04 -0.04 2.02 2.15 1uv0A1 PRO 15 HG2 0.42 0.09 -0.05 -0.04 2.03 2.45 1uv0A1 PRO 15 HG3 0.16 0.01 -0.01 -0.04 2.03 2.15 1uv0A1 PRO 15 HD2 0.20 0.10 0.01 -0.04 3.68 3.95 1uv0A1 PRO 15 HD3 0.10 0.11 0.08 -0.04 3.65 3.90 1uv0A1 LYS 16 H 0.04 0.07 0.16 -0.55 8.42 8.13 1uv0A1 LYS 16 HA 0.03 0.06 0.47 -0.75 4.32 4.12 1uv0A1 LYS 16 HB2 0.02 -0.03 0.19 -0.04 1.87 2.01 1uv0A1 LYS 16 HB3 0.02 0.03 -0.00 -0.04 1.79 1.80 1uv0A1 LYS 16 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 1uv0A1 LYS 16 HG3 0.01 0.01 0.09 -0.04 1.46 1.53 1uv0A1 LYS 16 HD2 0.02 -0.02 0.06 -0.04 1.69 1.71 1uv0A1 LYS 16 HD3 0.01 -0.01 0.06 -0.04 1.68 1.70 1uv0A1 LYS 16 HE2 0.01 0.03 0.02 -0.04 2.99 3.02 1uv0A1 LYS 16 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1uv0A1 GLY 17 H 0.02 0.14 0.22 -0.55 8.43 8.26 1uv0A1 GLY 17 HA2 -0.02 -0.03 0.35 -0.51 4.01 3.79 1uv0A1 GLY 17 HA3 -0.00 0.17 0.79 -0.51 4.01 4.46 1uv0A1 SER 18 H 0.06 0.45 0.01 -0.55 8.46 8.43 1uv0A1 SER 18 HA 0.05 0.22 0.97 -0.75 4.49 4.98 1uv0A1 SER 18 HB2 0.14 -0.01 -0.15 -0.04 3.95 3.89 1uv0A1 SER 18 HB3 0.32 -0.03 -0.31 -0.04 3.93 3.87 1uv0A1 LYS 19 H 0.15 0.69 0.40 -0.55 8.42 9.11 1uv0A1 LYS 19 HA 0.08 0.16 1.01 -0.75 4.32 4.81 1uv0A1 LYS 19 HB2 0.25 -0.01 0.06 -0.04 1.87 2.13 1uv0A1 LYS 19 HB3 0.23 0.06 0.03 -0.04 1.79 2.07 1uv0A1 LYS 19 HG2 0.03 -0.02 -0.23 -0.04 1.46 1.20 1uv0A1 LYS 19 HG3 0.03 0.01 -0.05 -0.04 1.46 1.41 1uv0A1 LYS 19 HD2 0.06 -0.02 0.06 -0.04 1.69 1.75 1uv0A1 LYS 19 HD3 0.04 0.19 -0.10 -0.04 1.68 1.76 1uv0A1 LYS 19 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 1uv0A1 LYS 19 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1uv0A1 ALA 20 H 0.06 0.12 0.15 -0.55 8.40 8.19 1uv0A1 ALA 20 HA 0.06 0.31 0.80 -0.75 4.34 4.76 1uv0A1 ALA 20 HB3 -0.03 -0.01 -0.07 -0.04 1.41 1.26 1uv0A1 TYR 21 H 0.01 0.60 0.10 -0.55 8.29 8.45 1uv0A1 TYR 21 HA -0.41 0.03 0.48 -0.75 4.56 3.90 1uv0A1 TYR 21 HB2 -2.33 0.14 -0.10 -0.04 3.06 0.73 1uv0A1 TYR 21 HB3 -1.14 -0.01 -0.06 -0.04 2.98 1.73 1uv0A1 TYR 21 HD2 -0.42 0.04 -0.07 -0.04 7.15 6.65 1uv0A1 TYR 21 HE2 -0.11 -0.05 -0.09 -0.04 6.85 6.57 1uv0A1 GLY 22 H -0.66 0.13 0.10 -0.55 8.43 7.46 1uv0A1 GLY 22 HA2 -0.35 0.04 0.34 -0.51 4.01 3.53 1uv0A1 GLY 22 HA3 -0.27 0.01 0.52 -0.51 4.01 3.75 1uv0A1 SER 23 H -0.11 0.11 0.16 -0.55 8.46 8.08 1uv0A1 SER 23 HA -0.18 0.20 0.75 -0.75 4.49 4.51 1uv0A1 SER 23 HB2 -0.37 0.01 0.12 -0.04 3.95 3.68 1uv0A1 SER 23 HB3 -0.20 0.04 0.15 -0.04 3.93 3.88 1uv0A1 HIS 24 H -0.00 0.40 -0.24 -0.55 8.41 8.02 1uv0A1 HIS 24 HA -0.19 0.26 1.04 -0.75 4.63 4.99 1uv0A1 HIS 24 HB2 -0.06 -0.02 0.04 -0.04 3.26 3.19 1uv0A1 HIS 24 HB3 -0.54 0.08 0.08 -0.04 3.20 2.77 1uv0A1 HIS 24 HD2 -0.03 -0.12 -0.08 -0.04 6.97 6.70 1uv0A1 HIS 24 HE1 -0.07 0.03 -0.07 -0.04 7.75 7.59 1uv0A1 CYS 25 H -0.43 0.79 0.36 -0.55 8.50 8.67 1uv0A1 CYS 25 HA -0.09 0.22 0.77 -0.75 4.58 4.73 1uv0A1 CYS 25 HB2 -1.61 0.01 -0.12 -0.04 2.97 1.21 1uv0A1 CYS 25 HB3 -0.64 -0.01 -0.15 -0.04 2.97 2.14 1uv0A1 TYR 26 H 0.21 0.58 0.33 -0.55 8.29 8.86 1uv0A1 TYR 26 HA 0.07 0.40 1.19 -0.75 4.56 5.47 1uv0A1 TYR 26 HB2 0.24 -0.02 0.06 -0.04 3.06 3.29 1uv0A1 TYR 26 HB3 0.10 -0.02 -0.01 -0.04 2.98 3.02 1uv0A1 TYR 26 HD2 0.08 0.11 -0.15 -0.04 7.15 7.15 1uv0A1 TYR 26 HE2 0.02 0.09 -0.08 -0.04 6.85 6.84 1uv0A1 ALA 27 H 0.23 0.55 0.34 -0.55 8.40 8.97 1uv0A1 ALA 27 HA -0.03 0.15 0.99 -0.75 4.34 4.69 1uv0A1 ALA 27 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 1uv0A1 LEU 28 H -0.25 0.23 0.20 -0.55 8.37 8.00 1uv0A1 LEU 28 HA -0.19 0.20 0.91 -0.75 4.35 4.52 1uv0A1 LEU 28 HB2 -0.18 -0.01 -0.04 -0.04 1.64 1.37 1uv0A1 LEU 28 HB3 -0.22 0.01 0.12 -0.04 1.64 1.52 1uv0A1 LEU 28 HG -0.23 -0.06 -0.39 -0.04 1.64 0.92 1uv0A1 LEU 28 HD13 -0.21 0.01 -0.10 -0.04 0.93 0.59 1uv0A1 LEU 28 HD23 -0.20 0.00 -0.08 -0.04 0.89 0.57 1uv0A1 PHE 29 H -0.31 0.69 0.38 -0.55 8.34 8.55 1uv0A1 PHE 29 HA -0.24 0.12 0.92 -0.75 4.62 4.67 1uv0A1 PHE 29 HB2 -1.59 0.01 0.13 -0.04 3.15 1.66 1uv0A1 PHE 29 HB3 -0.44 -0.01 0.01 -0.04 3.06 2.59 1uv0A1 PHE 29 HD2 -0.27 0.01 -0.06 -0.04 7.28 6.93 1uv0A1 PHE 29 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.20 1uv0A1 PHE 29 HZ -0.07 0.01 -0.13 -0.04 7.32 7.09 1uv0A1 LEU 30 H -0.07 0.13 0.14 -0.55 8.37 8.02 1uv0A1 LEU 30 HA -0.28 0.14 0.73 -0.75 4.35 4.20 1uv0A1 LEU 30 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.65 1uv0A1 LEU 30 HB3 -0.02 0.02 0.03 -0.04 1.64 1.63 1uv0A1 LEU 30 HG -0.12 -0.00 -0.06 -0.04 1.64 1.42 1uv0A1 LEU 30 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1uv0A1 LEU 30 HD23 -0.19 0.02 -0.09 -0.04 0.89 0.58 1uv0A1 SER 31 H 0.05 0.02 0.02 -0.55 8.46 8.00 1uv0A1 SER 31 HA 0.10 0.09 0.45 -0.75 4.49 4.37 1uv0A1 SER 31 HB2 0.09 0.06 0.01 -0.04 3.95 4.07 1uv0A1 SER 31 HB3 0.08 -0.04 0.10 -0.04 3.93 4.03 1uv0A1 PRO 32 HA 0.21 0.24 0.08 -0.51 4.44 4.46 1uv0A1 PRO 32 HB2 0.17 -0.08 -0.48 -0.04 2.28 1.85 1uv0A1 PRO 32 HB3 0.15 0.05 -0.18 -0.04 2.02 2.00 1uv0A1 PRO 32 HG2 0.14 -0.04 0.02 -0.04 2.03 2.10 1uv0A1 PRO 32 HG3 0.19 0.03 0.02 -0.04 2.03 2.22 1uv0A1 PRO 32 HD2 0.13 -0.03 0.19 -0.04 3.68 3.94 1uv0A1 PRO 32 HD3 0.17 0.29 0.29 -0.04 3.65 4.36 1uv0A1 LYS 33 H 0.30 0.63 0.29 -0.55 8.42 9.09 1uv0A1 LYS 33 HA 0.11 0.09 0.74 -0.75 4.32 4.51 1uv0A1 LYS 33 HB2 -0.19 0.03 -0.01 -0.04 1.87 1.66 1uv0A1 LYS 33 HB3 -0.11 -0.14 -0.05 -0.04 1.79 1.44 1uv0A1 LYS 33 HG2 0.03 -0.01 -0.08 -0.04 1.46 1.35 1uv0A1 LYS 33 HG3 0.16 0.18 -0.54 -0.04 1.46 1.21 1uv0A1 LYS 33 HD2 -0.30 -0.00 -0.15 -0.04 1.69 1.20 1uv0A1 LYS 33 HD3 -0.19 -0.03 -0.31 -0.04 1.68 1.11 1uv0A1 LYS 33 HE2 0.08 0.05 -0.11 -0.04 2.99 2.97 1uv0A1 LYS 33 HE3 -0.05 -0.01 -0.07 -0.04 2.99 2.82 1uv0A1 SER 34 H 0.10 0.07 0.12 -0.55 8.46 8.19 1uv0A1 SER 34 HA 0.40 0.44 0.27 -0.75 4.49 4.84 1uv0A1 SER 34 HB2 0.13 0.11 0.18 -0.04 3.95 4.32 1uv0A1 SER 34 HB3 0.12 0.10 0.09 -0.04 3.93 4.20 1uv0A1 TRP 35 H -0.07 0.66 0.31 -0.55 7.97 8.32 1uv0A1 TRP 35 HA -1.28 0.11 0.38 -0.75 4.62 3.08 1uv0A1 TRP 35 HB2 -1.81 0.07 0.22 -0.04 3.23 1.67 1uv0A1 TRP 35 HB3 -0.57 -0.09 0.20 -0.04 3.23 2.73 1uv0A1 TRP 35 HD1 -0.95 0.03 0.12 -0.04 7.22 6.38 1uv0A1 TRP 35 HE1 -0.05 0.26 0.16 -0.04 10.20 10.53 1uv0A1 TRP 35 HE3 -0.29 -0.05 -0.23 -0.04 7.59 6.98 1uv0A1 TRP 35 HZ2 -0.17 0.11 -0.26 -0.04 7.44 7.07 1uv0A1 TRP 35 HZ3 -0.42 0.02 -0.05 -0.04 7.13 6.63 1uv0A1 TRP 35 HH2 -0.87 0.04 -0.03 -0.04 7.19 6.29 1uv0A1 THR 36 H 0.08 0.13 -0.08 -0.55 8.28 7.86 1uv0A1 THR 36 HA -0.18 0.10 0.38 -0.75 4.39 3.94 1uv0A1 THR 36 HB -0.01 0.06 -0.02 -0.04 4.32 4.31 1uv0A1 THR 36 HG23 0.21 0.01 0.02 -0.04 1.22 1.42 1uv0A1 ASP 37 H -0.11 0.06 -0.30 -0.55 8.40 7.50 1uv0A1 ASP 37 HA -0.16 0.08 0.39 -0.75 4.63 4.19 1uv0A1 ASP 37 HB2 -0.08 -0.05 0.09 -0.04 2.71 2.63 1uv0A1 ASP 37 HB3 -0.11 0.07 0.01 -0.04 2.70 2.64 1uv0A1 ALA 38 H -0.39 0.59 -0.30 -0.55 8.40 7.75 1uv0A1 ALA 38 HA -0.94 0.06 0.36 -0.75 4.34 3.06 1uv0A1 ALA 38 HB3 -0.74 0.04 -0.00 -0.04 1.41 0.67 1uv0A1 ASP 39 H -0.74 0.60 -0.07 -0.55 8.40 7.65 1uv0A1 ASP 39 HA -0.44 -0.06 0.41 -0.75 4.63 3.78 1uv0A1 ASP 39 HB2 -1.31 0.03 0.12 -0.04 2.71 1.51 1uv0A1 ASP 39 HB3 -0.69 0.09 0.09 -0.04 2.70 2.15 1uv0A1 LEU 40 H -0.33 0.52 -0.21 -0.55 8.37 7.81 1uv0A1 LEU 40 HA -0.17 0.05 0.45 -0.75 4.35 3.93 1uv0A1 LEU 40 HB2 -0.18 0.06 0.15 -0.04 1.64 1.63 1uv0A1 LEU 40 HB3 -0.13 -0.02 -0.04 -0.04 1.64 1.41 1uv0A1 LEU 40 HG -0.15 0.01 0.03 -0.04 1.64 1.49 1uv0A1 LEU 40 HD13 -0.08 -0.03 -0.08 -0.04 0.93 0.70 1uv0A1 LEU 40 HD23 -0.09 -0.00 0.01 -0.04 0.89 0.77 1uv0A1 ALA 41 H -0.29 0.50 -0.28 -0.55 8.40 7.78 1uv0A1 ALA 41 HA -0.17 0.00 0.37 -0.75 4.34 3.79 1uv0A1 ALA 41 HB3 -0.27 0.02 0.07 -0.04 1.41 1.19 1uv0A1 CYS 42 H -0.24 0.52 -0.22 -0.55 8.50 8.01 1uv0A1 CYS 42 HA -0.12 0.01 0.30 -0.75 4.58 4.01 1uv0A1 CYS 42 HB2 -0.15 0.09 -0.08 -0.04 2.97 2.78 1uv0A1 CYS 42 HB3 -0.04 -0.05 -0.27 -0.04 2.97 2.57 1uv0A1 GLN 43 H -0.15 0.39 -0.42 -0.55 8.47 7.73 1uv0A1 GLN 43 HA -0.08 0.20 0.35 -0.75 4.36 4.09 1uv0A1 GLN 43 HB2 -0.11 0.09 0.11 -0.04 2.15 2.20 1uv0A1 GLN 43 HB3 -0.07 -0.09 0.12 -0.04 2.02 1.93 1uv0A1 GLN 43 HG2 -0.09 0.23 0.09 -0.04 2.40 2.59 1uv0A1 GLN 43 HG3 -0.15 0.29 0.07 -0.04 2.39 2.56 1uv0A1 GLN 43 HE21 -0.08 -0.07 -0.02 -0.04 6.97 6.76 1uv0A1 GLN 43 HE22 -0.15 -0.06 -0.08 -0.04 7.69 7.37 1uv0A1 LYS 44 H -0.13 0.38 -0.66 -0.55 8.42 7.46 1uv0A1 LYS 44 HA -0.08 -0.02 0.37 -0.75 4.32 3.84 1uv0A1 LYS 44 HB2 -0.13 0.09 0.04 -0.04 1.87 1.82 1uv0A1 LYS 44 HB3 -0.09 -0.11 0.04 -0.04 1.79 1.59 1uv0A1 LYS 44 HG2 -0.09 -0.08 0.02 -0.04 1.46 1.27 1uv0A1 LYS 44 HG3 -0.12 0.19 0.12 -0.04 1.46 1.60 1uv0A1 LYS 44 HD2 -0.12 0.03 0.03 -0.04 1.69 1.59 1uv0A1 LYS 44 HD3 -0.08 -0.08 0.01 -0.04 1.68 1.49 1uv0A1 LYS 44 HE2 -0.12 -0.01 0.01 -0.04 2.99 2.83 1uv0A1 LYS 44 HE3 -0.08 -0.06 -0.01 -0.04 2.99 2.79 1uv0A1 ARG 45 H -0.14 0.40 -0.30 -0.55 8.46 7.86 1uv0A1 ARG 45 HA -0.14 0.07 0.58 -0.75 4.34 4.09 1uv0A1 ARG 45 HB2 -0.28 0.19 0.08 -0.04 1.90 1.85 1uv0A1 ARG 45 HB3 -0.31 0.03 -0.08 -0.04 1.80 1.40 1uv0A1 ARG 45 HG2 -0.39 -0.03 -0.08 -0.04 1.67 1.12 1uv0A1 ARG 45 HG3 -1.24 -0.05 -0.09 -0.04 1.67 0.25 1uv0A1 ARG 45 HD2 -0.58 0.05 -0.01 -0.04 3.22 2.63 1uv0A1 ARG 45 HD3 -0.24 0.03 0.03 -0.04 3.22 3.00 1uv0A1 PRO 46 HA 0.02 -0.01 0.45 -0.51 4.44 4.39 1uv0A1 PRO 46 HB2 0.10 0.16 0.17 -0.04 2.28 2.67 1uv0A1 PRO 46 HB3 0.04 -0.02 0.08 -0.04 2.02 2.08 1uv0A1 PRO 46 HG2 0.06 0.01 0.13 -0.04 2.03 2.19 1uv0A1 PRO 46 HG3 0.01 0.02 0.12 -0.04 2.03 2.14 1uv0A1 PRO 46 HD2 0.05 0.13 0.22 -0.04 3.68 4.03 1uv0A1 PRO 46 HD3 -0.05 0.14 0.27 -0.04 3.65 3.97 1uv0A1 SER 47 H 0.02 0.13 0.25 -0.55 8.46 8.31 1uv0A1 SER 47 HA 0.02 0.02 0.36 -0.75 4.49 4.14 1uv0A1 SER 47 HB2 0.07 0.07 0.02 -0.04 3.95 4.06 1uv0A1 SER 47 HB3 0.05 -0.01 0.21 -0.04 3.93 4.14 1uv0A1 GLY 48 H 0.01 0.49 -0.26 -0.55 8.43 8.13 1uv0A1 GLY 48 HA2 0.09 0.24 0.67 -0.51 4.01 4.50 1uv0A1 GLY 48 HA3 0.01 0.13 0.16 -0.51 4.01 3.80 1uv0A1 ASN 49 H 0.01 0.51 0.30 -0.55 8.53 8.80 1uv0A1 ASN 49 HA -0.10 0.10 0.39 -0.75 4.76 4.39 1uv0A1 ASN 49 HB2 -0.05 0.01 -0.16 -0.04 2.88 2.64 1uv0A1 ASN 49 HB3 -0.05 -0.08 -0.00 -0.04 2.79 2.61 1uv0A1 ASN 49 HD21 -0.06 0.03 -0.02 -0.04 7.03 6.94 1uv0A1 ASN 49 HD22 -0.14 -0.17 0.06 -0.04 7.74 7.45 1uv0A1 LEU 50 H -0.19 0.07 0.14 -0.55 8.37 7.84 1uv0A1 LEU 50 HA 0.01 0.21 0.54 -0.75 4.35 4.36 1uv0A1 LEU 50 HB2 -0.22 -0.09 0.07 -0.04 1.64 1.35 1uv0A1 LEU 50 HB3 0.01 -0.04 -0.28 -0.04 1.64 1.29 1uv0A1 LEU 50 HG -0.45 -0.04 -0.18 -0.04 1.64 0.92 1uv0A1 LEU 50 HD13 -1.14 0.05 -0.09 -0.04 0.93 -0.30 1uv0A1 LEU 50 HD23 0.02 0.04 -0.20 -0.04 0.89 0.71 1uv0A1 VAL 51 H 0.09 0.70 0.31 -0.55 8.24 8.79 1uv0A1 VAL 51 HA -0.08 0.08 0.30 -0.75 4.13 3.68 1uv0A1 VAL 51 HB 0.13 0.07 -0.18 -0.04 2.12 2.10 1uv0A1 VAL 51 HG13 0.11 0.00 0.04 -0.04 0.97 1.08 1uv0A1 VAL 51 HG23 0.10 -0.02 -0.25 -0.04 0.95 0.73 1uv0A1 SER 52 H -0.30 0.23 0.17 -0.55 8.46 8.02 1uv0A1 SER 52 HA -1.77 0.07 0.77 -0.75 4.49 2.81 1uv0A1 SER 52 HB2 -1.65 0.01 -0.07 -0.04 3.95 2.20 1uv0A1 SER 52 HB3 -0.59 -0.03 0.01 -0.04 3.93 3.29 1uv0A1 VAL 53 H -1.77 0.21 -0.01 -0.55 8.24 6.11 1uv0A1 VAL 53 HA -0.10 0.13 0.74 -0.75 4.13 4.15 1uv0A1 VAL 53 HB 0.60 -0.00 0.04 -0.04 2.12 2.72 1uv0A1 VAL 53 HG13 0.33 -0.00 -0.21 -0.04 0.97 1.05 1uv0A1 VAL 53 HG23 0.11 0.03 -0.27 -0.04 0.95 0.78 1uv0A1 LEU 54 H -0.08 0.20 0.01 -0.55 8.37 7.95 1uv0A1 LEU 54 HA 0.15 0.19 0.74 -0.75 4.35 4.67 1uv0A1 LEU 54 HB2 -0.04 0.01 -0.02 -0.04 1.64 1.56 1uv0A1 LEU 54 HB3 0.01 0.04 0.10 -0.04 1.64 1.75 1uv0A1 LEU 54 HG -0.29 0.03 -0.29 -0.04 1.64 1.05 1uv0A1 LEU 54 HD13 -0.10 0.02 -0.06 -0.04 0.93 0.75 1uv0A1 LEU 54 HD23 -0.37 0.05 -0.32 -0.04 0.89 0.20 1uv0A1 SER 55 H -0.19 0.22 -0.10 -0.55 8.46 7.85 1uv0A1 SER 55 HA -0.43 0.21 0.39 -0.75 4.49 3.90 1uv0A1 SER 55 HB2 -0.12 0.00 0.15 -0.04 3.95 3.94 1uv0A1 SER 55 HB3 -0.06 0.28 -0.13 -0.04 3.93 3.97 1uv0A1 GLY 56 H -0.46 0.27 0.13 -0.55 8.43 7.82 1uv0A1 GLY 56 HA2 -0.39 0.16 0.42 -0.51 4.01 3.69 1uv0A1 GLY 56 HA3 -0.15 0.15 0.34 -0.51 4.01 3.83 1uv0A1 ALA 57 H -0.11 0.09 -0.16 -0.55 8.40 7.68 1uv0A1 ALA 57 HA -0.01 0.13 0.36 -0.75 4.34 4.07 1uv0A1 ALA 57 HB3 0.08 0.03 0.02 -0.04 1.41 1.50 1uv0A1 GLU 58 H -0.08 0.05 -0.35 -0.55 8.60 7.67 1uv0A1 GLU 58 HA -0.44 0.12 0.42 -0.75 4.29 3.64 1uv0A1 GLU 58 HB2 0.08 -0.00 0.03 -0.04 2.09 2.15 1uv0A1 GLU 58 HB3 -0.05 -0.07 0.07 -0.04 1.99 1.90 1uv0A1 GLU 58 HG2 0.00 0.03 -0.11 -0.04 2.34 2.23 1uv0A1 GLU 58 HG3 -0.06 0.05 0.03 -0.04 2.34 2.32 1uv0A1 GLY 59 H -0.11 0.36 -0.27 -0.55 8.43 7.87 1uv0A1 GLY 59 HA2 0.11 0.02 0.35 -0.51 4.01 3.98 1uv0A1 GLY 59 HA3 0.10 0.09 0.29 -0.51 4.01 3.98 1uv0A1 SER 60 H -0.04 0.45 -0.17 -0.55 8.46 8.15 1uv0A1 SER 60 HA -0.01 0.08 0.40 -0.75 4.49 4.20 1uv0A1 SER 60 HB2 -0.02 0.07 0.13 -0.04 3.95 4.08 1uv0A1 SER 60 HB3 -0.01 -0.02 0.00 -0.04 3.93 3.86 1uv0A1 PHE 61 H -0.13 0.40 -0.18 -0.55 8.34 7.88 1uv0A1 PHE 61 HA -0.24 0.03 0.39 -0.75 4.62 4.05 1uv0A1 PHE 61 HB2 -0.84 -0.02 0.09 -0.04 3.15 2.35 1uv0A1 PHE 61 HB3 -0.95 0.06 0.16 -0.04 3.06 2.28 1uv0A1 PHE 61 HD2 -0.57 -0.02 -0.08 -0.04 7.28 6.58 1uv0A1 PHE 61 HE2 -0.80 0.01 -0.13 -0.04 7.38 6.42 1uv0A1 PHE 61 HZ -0.15 0.01 -0.26 -0.04 7.32 6.87 1uv0A1 VAL 62 H -0.19 0.62 -0.14 -0.55 8.24 7.98 1uv0A1 VAL 62 HA -0.50 0.01 0.32 -0.75 4.13 3.20 1uv0A1 VAL 62 HB -0.02 0.12 0.07 -0.04 2.12 2.25 1uv0A1 VAL 62 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.75 1uv0A1 VAL 62 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.87 1uv0A1 SER 63 H -0.10 0.44 -0.34 -0.55 8.46 7.91 1uv0A1 SER 63 HA 0.01 0.04 0.36 -0.75 4.49 4.15 1uv0A1 SER 63 HB2 0.05 0.09 0.01 -0.04 3.95 4.06 1uv0A1 SER 63 HB3 -0.03 0.13 0.22 -0.04 3.93 4.21 1uv0A1 SER 64 H -0.20 0.57 -0.09 -0.55 8.46 8.19 1uv0A1 SER 64 HA -0.10 -0.02 0.41 -0.75 4.49 4.02 1uv0A1 SER 64 HB2 -0.12 -0.07 0.05 -0.04 3.95 3.77 1uv0A1 SER 64 HB3 -0.10 -0.03 0.09 -0.04 3.93 3.86 1uv0A1 LEU 65 H -0.45 0.41 -0.43 -0.55 8.37 7.35 1uv0A1 LEU 65 HA -0.29 0.01 0.39 -0.75 4.35 3.71 1uv0A1 LEU 65 HB2 -0.77 0.02 0.04 -0.04 1.64 0.89 1uv0A1 LEU 65 HB3 -0.38 0.20 0.09 -0.04 1.64 1.52 1uv0A1 LEU 65 HG -0.20 -0.03 -0.17 -0.04 1.64 1.20 1uv0A1 LEU 65 HD13 -0.17 -0.01 -0.01 -0.04 0.93 0.70 1uv0A1 LEU 65 HD23 -0.10 -0.03 -0.19 -0.04 0.89 0.53 1uv0A1 VAL 66 H -0.26 0.41 -0.27 -0.55 8.24 7.57 1uv0A1 VAL 66 HA -0.28 0.18 0.84 -0.75 4.13 4.12 1uv0A1 VAL 66 HB -0.68 -0.09 -0.05 -0.04 2.12 1.26 1uv0A1 VAL 66 HG13 -0.24 0.02 -0.16 -0.04 0.97 0.55 1uv0A1 VAL 66 HG23 -0.48 0.05 -0.09 -0.04 0.95 0.38 1uv0A1 LYS 67 H -0.15 0.52 -0.03 -0.55 8.42 8.20 1uv0A1 LYS 67 HA 0.12 -0.02 0.27 -0.75 4.32 3.94 1uv0A1 LYS 67 HB2 -0.04 0.08 0.07 -0.04 1.87 1.95 1uv0A1 LYS 67 HB3 0.03 -0.06 -0.06 -0.04 1.79 1.65 1uv0A1 LYS 67 HG2 0.19 -0.07 -0.01 -0.04 1.46 1.53 1uv0A1 LYS 67 HG3 0.05 0.26 -0.11 -0.04 1.46 1.62 1uv0A1 LYS 67 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.60 1uv0A1 LYS 67 HD3 0.04 0.01 -0.04 -0.04 1.68 1.64 1uv0A1 LYS 67 HE2 -0.02 -0.00 -0.08 -0.04 2.99 2.84 1uv0A1 LYS 67 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 1uv0A1 SER 68 H -0.10 0.20 -0.56 -0.55 8.46 7.45 1uv0A1 SER 68 HA -0.01 0.11 0.68 -0.75 4.49 4.52 1uv0A1 SER 68 HB2 -0.03 -0.03 0.12 -0.04 3.95 3.96 1uv0A1 SER 68 HB3 -0.04 -0.02 -0.01 -0.04 3.93 3.81 1uv0A1 ILE 69 H -0.11 0.52 -0.31 -0.55 8.25 7.80 1uv0A1 ILE 69 HA -0.05 0.04 0.42 -0.75 4.18 3.83 1uv0A1 ILE 69 HB -0.22 0.05 0.07 -0.04 1.89 1.76 1uv0A1 ILE 69 HG12 0.24 0.01 -0.20 -0.04 1.49 1.50 1uv0A1 ILE 69 HG13 -0.05 -0.04 0.01 -0.04 1.21 1.09 1uv0A1 ILE 69 HG23 -0.07 0.03 -0.04 -0.04 0.93 0.80 1uv0A1 ILE 69 HD13 -0.33 -0.02 -0.08 -0.04 0.88 0.42 1uv0A1 GLY 70 H 0.07 0.12 -0.11 -0.55 8.43 7.96 1uv0A1 GLY 70 HA2 0.03 -0.04 0.31 -0.51 4.01 3.81 1uv0A1 GLY 70 HA3 0.04 0.26 0.95 -0.51 4.01 4.75 1uv0A1 ASN 71 H 0.01 0.14 0.12 -0.55 8.53 8.26 1uv0A1 ASN 71 HA 0.00 0.06 0.33 -0.75 4.76 4.40 1uv0A1 ASN 71 HB2 -0.01 0.00 0.15 -0.04 2.88 2.98 1uv0A1 ASN 71 HB3 -0.03 -0.02 0.06 -0.04 2.79 2.76 1uv0A1 ASN 71 HD21 -0.01 -0.00 -0.00 -0.04 7.03 6.97 1uv0A1 ASN 71 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 1uv0A1 SER 72 H -0.11 0.05 -0.31 -0.55 8.46 7.55 1uv0A1 SER 72 HA -0.17 0.01 0.38 -0.75 4.49 3.96 1uv0A1 SER 72 HB2 -0.60 0.07 0.00 -0.04 3.95 3.38 1uv0A1 SER 72 HB3 -0.53 -0.01 0.09 -0.04 3.93 3.44 1uv0A1 TYR 73 H 0.01 0.81 -0.21 -0.55 8.29 8.35 1uv0A1 TYR 73 HA 0.02 0.09 1.03 -0.75 4.56 4.95 1uv0A1 TYR 73 HB2 -0.00 0.03 0.00 -0.04 3.06 3.05 1uv0A1 TYR 73 HB3 -0.00 0.00 0.01 -0.04 2.98 2.95 1uv0A1 TYR 73 HD2 0.00 0.03 -0.01 -0.04 7.15 7.13 1uv0A1 TYR 73 HE2 0.02 -0.02 0.00 -0.04 6.85 6.81 1uv0A1 SER 74 H 0.12 0.10 0.21 -0.55 8.46 8.35 1uv0A1 SER 74 HA -0.04 0.22 0.96 -0.75 4.49 4.88 1uv0A1 SER 74 HB2 -0.08 0.03 0.05 -0.04 3.95 3.91 1uv0A1 SER 74 HB3 -0.52 -0.15 0.13 -0.04 3.93 3.36 1uv0A1 TYR 75 H 0.08 0.18 0.20 -0.55 8.29 8.19 1uv0A1 TYR 75 HA 0.01 0.39 0.89 -0.75 4.56 5.09 1uv0A1 TYR 75 HB2 -0.50 -0.01 0.01 -0.04 3.06 2.52 1uv0A1 TYR 75 HB3 -0.64 0.00 -0.05 -0.04 2.98 2.25 1uv0A1 TYR 75 HD2 -0.09 0.02 -0.14 -0.04 7.15 6.89 1uv0A1 TYR 75 HE2 0.09 -0.02 -0.04 -0.04 6.85 6.83 1uv0A1 VAL 76 H 0.08 0.42 0.23 -0.55 8.24 8.42 1uv0A1 VAL 76 HA -0.09 0.34 0.81 -0.75 4.13 4.43 1uv0A1 VAL 76 HB 0.03 -0.09 0.00 -0.04 2.12 2.02 1uv0A1 VAL 76 HG13 -0.02 0.04 -0.28 -0.04 0.97 0.67 1uv0A1 VAL 76 HG23 -0.19 0.01 -0.34 -0.04 0.95 0.39 1uv0A1 TRP 77 H 0.14 0.65 0.28 -0.55 7.97 8.49 1uv0A1 TRP 77 HA 0.20 0.04 0.60 -0.75 4.62 4.71 1uv0A1 TRP 77 HB2 0.16 -0.00 0.16 -0.04 3.23 3.51 1uv0A1 TRP 77 HB3 0.14 0.04 0.04 -0.04 3.23 3.40 1uv0A1 TRP 77 HD1 0.08 0.13 -0.03 -0.04 7.22 7.36 1uv0A1 TRP 77 HE1 0.16 0.23 0.19 -0.04 10.20 10.75 1uv0A1 TRP 77 HE3 0.36 0.25 -0.01 -0.04 7.59 8.15 1uv0A1 TRP 77 HZ2 0.28 0.20 -0.00 -0.04 7.44 7.87 1uv0A1 TRP 77 HZ3 0.28 -0.08 -0.49 -0.04 7.13 6.80 1uv0A1 TRP 77 HH2 0.34 -0.05 -0.66 -0.04 7.19 6.77 1uv0A1 ILE 78 H 0.58 0.52 0.47 -0.55 8.25 9.27 1uv0A1 ILE 78 HA 0.24 0.17 0.82 -0.75 4.18 4.65 1uv0A1 ILE 78 HB 0.22 0.08 0.11 -0.04 1.89 2.26 1uv0A1 ILE 78 HG12 0.13 0.08 -0.21 -0.04 1.49 1.45 1uv0A1 ILE 78 HG13 0.12 -0.20 -0.18 -0.04 1.21 0.91 1uv0A1 ILE 78 HG23 0.16 0.01 -0.16 -0.04 0.93 0.90 1uv0A1 ILE 78 HD13 -0.55 -0.01 -0.20 -0.04 0.88 0.07 1uv0A1 GLY 79 H 0.33 0.85 0.06 -0.55 8.43 9.12 1uv0A1 GLY 79 HA2 0.29 0.08 0.31 -0.51 4.01 4.18 1uv0A1 GLY 79 HA3 0.35 0.08 0.26 -0.51 4.01 4.20 1uv0A1 LEU 80 H 0.35 0.19 -0.43 -0.55 8.37 7.93 1uv0A1 LEU 80 HA -0.07 0.32 0.86 -0.75 4.35 4.71 1uv0A1 LEU 80 HB2 -1.39 -0.05 -0.05 -0.04 1.64 0.11 1uv0A1 LEU 80 HB3 -0.39 -0.06 0.04 -0.04 1.64 1.19 1uv0A1 LEU 80 HG 0.12 0.02 -0.18 -0.04 1.64 1.55 1uv0A1 LEU 80 HD13 -1.51 0.05 -0.29 -0.04 0.93 -0.87 1uv0A1 LEU 80 HD23 -1.29 -0.01 -0.13 -0.04 0.89 -0.58 1uv0A1 HIS 81 H 0.23 0.70 0.46 -0.55 8.41 9.25 1uv0A1 HIS 81 HA -0.16 0.12 0.68 -0.75 4.63 4.52 1uv0A1 HIS 81 HB2 -1.06 0.08 0.28 -0.04 3.26 2.52 1uv0A1 HIS 81 HB3 -1.77 -0.01 -0.12 -0.04 3.20 1.25 1uv0A1 HIS 81 HD2 -0.04 0.13 0.05 -0.04 6.97 7.07 1uv0A1 HIS 81 HE1 -0.06 0.00 -0.04 -0.04 7.75 7.61 1uv0A1 ASP 82 H -0.85 0.71 0.25 -0.55 8.40 7.96 1uv0A1 ASP 82 HA -0.83 0.40 0.82 -0.75 4.63 4.26 1uv0A1 ASP 82 HB2 -2.71 0.04 -0.17 -0.04 2.71 -0.17 1uv0A1 ASP 82 HB3 -1.25 0.05 0.18 -0.04 2.70 1.65 1uv0A1 PRO 83 HA -0.40 0.08 0.43 -0.51 4.44 4.04 1uv0A1 PRO 83 HB2 -0.19 0.04 0.05 -0.04 2.28 2.14 1uv0A1 PRO 83 HB3 -0.29 0.03 0.08 -0.04 2.02 1.80 1uv0A1 PRO 83 HG2 -0.27 0.01 0.01 -0.04 2.03 1.74 1uv0A1 PRO 83 HG3 -0.22 0.08 0.03 -0.04 2.03 1.89 1uv0A1 PRO 83 HD2 -0.54 0.46 0.26 -0.04 3.68 3.83 1uv0A1 PRO 83 HD3 -1.20 0.12 -0.05 -0.04 3.65 2.48 1uv0A1 THR 84 H -0.42 0.04 -0.57 -0.55 8.28 6.78 1uv0A1 THR 84 HA -0.21 0.24 0.61 -0.75 4.39 4.27 1uv0A1 THR 84 HB -0.17 0.03 0.02 -0.04 4.32 4.16 1uv0A1 THR 84 HG23 -0.17 0.04 -0.05 -0.04 1.22 1.00 1uv0A1 GLN 85 H -0.53 0.55 -0.22 -0.55 8.47 7.73 1uv0A1 GLN 85 HA -1.34 0.06 0.34 -0.75 4.36 2.67 1uv0A1 GLN 85 HB2 -0.33 0.09 -0.16 -0.04 2.15 1.71 1uv0A1 GLN 85 HB3 -0.50 -0.00 0.23 -0.04 2.02 1.70 1uv0A1 GLN 85 HG2 -0.41 -0.03 0.07 -0.04 2.40 1.99 1uv0A1 GLN 85 HG3 -0.30 0.07 -0.09 -0.04 2.39 2.03 1uv0A1 GLN 85 HE21 -0.07 -0.02 0.00 -0.04 6.97 6.84 1uv0A1 GLN 85 HE22 -0.13 0.06 -0.02 -0.04 7.69 7.56 1uv0A1 GLY 86 H -0.40 -0.03 -0.29 -0.55 8.43 7.16 1uv0A1 GLY 86 HA2 -0.05 0.01 0.27 -0.51 4.01 3.74 1uv0A1 GLY 86 HA3 -0.04 0.19 0.56 -0.51 4.01 4.22 1uv0A1 THR 87 H -0.18 0.57 -0.46 -0.55 8.28 7.66 1uv0A1 THR 87 HA -0.07 0.08 0.36 -0.75 4.39 4.01 1uv0A1 THR 87 HB -0.07 -0.06 0.07 -0.04 4.32 4.21 1uv0A1 THR 87 HG23 -0.09 0.02 0.05 -0.04 1.22 1.16 1uv0A1 GLU 88 H -0.13 -0.11 -0.50 -0.55 8.60 7.32 1uv0A1 GLU 88 HA -0.06 0.10 0.16 -0.75 4.29 3.73 1uv0A1 GLU 88 HB2 -0.13 -0.10 -0.05 -0.04 2.09 1.77 1uv0A1 GLU 88 HB3 -0.05 -0.03 -0.14 -0.04 1.99 1.73 1uv0A1 GLU 88 HG2 -0.05 0.09 -0.09 -0.04 2.34 2.24 1uv0A1 GLU 88 HG3 -0.04 -0.03 -0.45 -0.04 2.34 1.78 1uv0A1 GLY 91 HA2 0.05 -0.00 -0.67 -0.51 4.01 2.87 1uv0A1 GLY 91 HA3 0.06 -0.05 0.24 -0.51 4.01 3.75 1uv0A1 GLU 92 H 0.04 0.19 0.10 -0.55 8.60 8.39 1uv0A1 GLU 92 HA 0.18 0.19 0.84 -0.75 4.29 4.75 1uv0A1 GLU 92 HB2 0.05 0.01 0.13 -0.04 2.09 2.24 1uv0A1 GLU 92 HB3 0.07 0.02 0.21 -0.04 1.99 2.24 1uv0A1 GLU 92 HG2 0.06 -0.01 0.04 -0.04 2.34 2.39 1uv0A1 GLU 92 HG3 0.11 0.01 0.07 -0.04 2.34 2.49 1uv0A1 GLY 93 H 0.01 0.10 -0.38 -0.55 8.43 7.62 1uv0A1 GLY 93 HA2 -0.08 0.18 0.49 -0.51 4.01 4.09 1uv0A1 GLY 93 HA3 -0.22 -0.15 0.24 -0.51 4.01 3.37 1uv0A1 TRP 94 H 0.29 0.05 -0.28 -0.55 7.97 7.49 1uv0A1 TRP 94 HA -0.08 0.25 0.42 -0.75 4.62 4.45 1uv0A1 TRP 94 HB2 0.17 0.01 -0.02 -0.04 3.23 3.35 1uv0A1 TRP 94 HB3 0.03 -0.02 -0.10 -0.04 3.23 3.10 1uv0A1 TRP 94 HD1 0.05 0.15 -0.06 -0.04 7.22 7.31 1uv0A1 TRP 94 HE1 -0.12 0.04 -0.08 -0.04 10.20 10.00 1uv0A1 TRP 94 HE3 0.02 0.00 -0.44 -0.04 7.59 7.14 1uv0A1 TRP 94 HZ2 -0.02 0.12 -0.03 -0.04 7.44 7.46 1uv0A1 TRP 94 HZ3 0.08 0.02 -0.61 -0.04 7.13 6.58 1uv0A1 TRP 94 HH2 0.16 0.06 -0.37 -0.04 7.19 6.99 1uv0A1 GLU 95 H 0.08 0.50 0.44 -0.55 8.60 9.07 1uv0A1 GLU 95 HA -0.03 0.06 0.61 -0.75 4.29 4.18 1uv0A1 GLU 95 HB2 0.12 -0.00 0.09 -0.04 2.09 2.26 1uv0A1 GLU 95 HB3 0.05 0.14 -0.19 -0.04 1.99 1.95 1uv0A1 GLU 95 HG2 -0.01 0.09 0.09 -0.04 2.34 2.46 1uv0A1 GLU 95 HG3 0.24 -0.03 -0.31 -0.04 2.34 2.21 1uv0A1 TRP 96 H 0.22 0.24 0.14 -0.55 7.97 8.02 1uv0A1 TRP 96 HA 0.14 0.29 0.74 -0.75 4.62 5.04 1uv0A1 TRP 96 HB2 0.06 0.06 0.11 -0.04 3.23 3.42 1uv0A1 TRP 96 HB3 0.04 -0.08 0.02 -0.04 3.23 3.18 1uv0A1 TRP 96 HD1 0.04 0.27 -0.29 -0.04 7.22 7.20 1uv0A1 TRP 96 HE1 -0.02 0.01 -0.04 -0.04 10.20 10.11 1uv0A1 TRP 96 HE3 0.00 0.08 -0.34 -0.04 7.59 7.30 1uv0A1 TRP 96 HZ2 -0.21 0.24 0.03 -0.04 7.44 7.45 1uv0A1 TRP 96 HZ3 -0.24 -0.01 -0.04 -0.04 7.13 6.80 1uv0A1 TRP 96 HH2 -0.95 0.07 -0.05 -0.04 7.19 6.21 1uv0A1 SER 97 H 0.43 0.65 0.36 -0.55 8.46 9.35 1uv0A1 SER 97 HA 0.20 0.07 0.41 -0.75 4.49 4.42 1uv0A1 SER 97 HB2 -0.04 0.03 0.12 -0.04 3.95 4.02 1uv0A1 SER 97 HB3 0.13 0.01 0.16 -0.04 3.93 4.20 1uv0A1 SER 98 H 0.21 -0.02 -0.43 -0.55 8.46 7.67 1uv0A1 SER 98 HA 0.04 0.23 0.52 -0.75 4.49 4.52 1uv0A1 SER 98 HB2 -0.03 0.09 0.06 -0.04 3.95 4.03 1uv0A1 SER 98 HB3 -0.03 0.07 0.00 -0.04 3.93 3.93 1uv0A1 SER 99 H 0.21 0.58 -0.38 -0.55 8.46 8.32 1uv0A1 SER 99 HA 0.17 0.07 0.28 -0.75 4.49 4.26 1uv0A1 SER 99 HB2 0.07 0.22 0.02 -0.04 3.95 4.23 1uv0A1 SER 99 HB3 0.09 -0.08 0.15 -0.04 3.93 4.05 1uv0A1 ASP 100 H 0.14 -0.09 -0.46 -0.55 8.40 7.45 1uv0A1 ASP 100 HA 0.08 0.08 0.40 -0.75 4.63 4.43 1uv0A1 ASP 100 HB2 -0.07 -0.13 -0.06 -0.04 2.71 2.42 1uv0A1 ASP 100 HB3 -0.00 0.07 -0.04 -0.04 2.70 2.68 1uv0A1 VAL 101 H 0.11 0.08 0.13 -0.55 8.24 8.02 1uv0A1 VAL 101 HA 0.18 0.10 0.41 -0.75 4.13 4.06 1uv0A1 VAL 101 HB 0.12 -0.05 0.04 -0.04 2.12 2.19 1uv0A1 VAL 101 HG13 0.15 0.01 -0.23 -0.04 0.97 0.85 1uv0A1 VAL 101 HG23 0.10 0.01 0.06 -0.04 0.95 1.08 1uv0A1 MET 102 H 0.21 0.19 0.13 -0.55 8.47 8.45 1uv0A1 MET 102 HA 0.40 0.04 0.57 -0.75 4.52 4.78 1uv0A1 MET 102 HB2 0.18 0.04 0.21 -0.04 2.15 2.53 1uv0A1 MET 102 HB3 -0.09 0.00 0.03 -0.04 2.03 1.92 1uv0A1 MET 102 HG2 -0.27 -0.04 -0.03 -0.04 2.63 2.25 1uv0A1 MET 102 HG3 -0.01 0.05 0.03 -0.04 2.56 2.58 1uv0A1 MET 102 HE3 -0.31 0.00 -0.05 -0.04 2.10 1.70 1uv0A1 ASN 103 H 0.18 0.23 0.14 -0.55 8.53 8.53 1uv0A1 ASN 103 HA 0.19 0.17 0.68 -0.75 4.76 5.05 1uv0A1 ASN 103 HB2 0.14 0.01 -0.11 -0.04 2.88 2.88 1uv0A1 ASN 103 HB3 0.14 0.07 0.00 -0.04 2.79 2.96 1uv0A1 ASN 103 HD21 0.10 -0.03 0.04 -0.04 7.03 7.10 1uv0A1 ASN 103 HD22 0.10 0.03 0.03 -0.04 7.74 7.85 1uv0A1 TYR 104 H -0.06 0.19 -0.01 -0.55 8.29 7.86 1uv0A1 TYR 104 HA 0.10 0.13 0.65 -0.75 4.56 4.69 1uv0A1 TYR 104 HB2 0.09 0.14 -0.44 -0.04 3.06 2.81 1uv0A1 TYR 104 HB3 0.15 0.04 -0.16 -0.04 2.98 2.97 1uv0A1 TYR 104 HD2 0.22 0.13 -0.20 -0.04 7.15 7.26 1uv0A1 TYR 104 HE2 0.06 0.05 -0.14 -0.04 6.85 6.77 1uv0A1 PHE 105 H -0.29 0.25 0.07 -0.55 8.34 7.82 1uv0A1 PHE 105 HA -0.41 0.14 0.87 -0.75 4.62 4.47 1uv0A1 PHE 105 HB2 -0.14 0.03 0.04 -0.04 3.15 3.04 1uv0A1 PHE 105 HB3 -0.04 -0.04 -0.00 -0.04 3.06 2.93 1uv0A1 PHE 105 HD2 0.16 -0.03 -0.14 -0.04 7.28 7.23 1uv0A1 PHE 105 HE2 0.17 0.04 -0.17 -0.04 7.38 7.38 1uv0A1 PHE 105 HZ 0.15 0.13 -0.08 -0.04 7.32 7.48 1uv0A1 ALA 106 H -2.63 0.14 -0.01 -0.55 8.40 5.36 1uv0A1 ALA 106 HA -0.67 0.26 0.77 -0.75 4.34 3.94 1uv0A1 ALA 106 HB3 -1.15 0.03 0.00 -0.04 1.41 0.25 1uv0A1 TRP 107 H -0.27 0.10 -0.07 -0.55 7.97 7.18 1uv0A1 TRP 107 HA -0.09 0.05 0.52 -0.75 4.62 4.35 1uv0A1 TRP 107 HB2 -0.12 -0.00 -0.12 -0.04 3.23 2.94 1uv0A1 TRP 107 HB3 -0.07 0.10 -0.35 -0.04 3.23 2.86 1uv0A1 TRP 107 HD1 -0.00 0.01 -0.02 -0.04 7.22 7.16 1uv0A1 TRP 107 HE1 0.05 0.06 -0.03 -0.04 10.20 10.24 1uv0A1 TRP 107 HE3 0.01 0.11 -0.11 -0.04 7.59 7.56 1uv0A1 TRP 107 HZ2 -1.45 0.01 -0.10 -0.04 7.44 5.85 1uv0A1 TRP 107 HZ3 -0.27 -0.03 -0.30 -0.04 7.13 6.49 1uv0A1 TRP 107 HH2 -2.50 0.02 -0.22 -0.04 7.19 4.45 1uv0A1 GLU 108 H 0.28 0.71 0.33 -0.55 8.60 9.38 1uv0A1 GLU 108 HA 0.04 0.06 0.45 -0.75 4.29 4.09 1uv0A1 GLU 108 HB2 0.15 0.06 0.01 -0.04 2.09 2.27 1uv0A1 GLU 108 HB3 0.14 -0.04 0.12 -0.04 1.99 2.16 1uv0A1 GLU 108 HG2 0.06 0.02 -0.08 -0.04 2.34 2.31 1uv0A1 GLU 108 HG3 0.04 -0.00 -0.01 -0.04 2.34 2.33 1uv0A1 ARG 109 H 0.17 0.19 0.05 -0.55 8.46 8.31 1uv0A1 ARG 109 HA 0.01 0.16 0.64 -0.75 4.34 4.39 1uv0A1 ARG 109 HB2 0.02 -0.06 0.02 -0.04 1.90 1.84 1uv0A1 ARG 109 HB3 -0.02 0.07 -0.07 -0.04 1.80 1.74 1uv0A1 ARG 109 HG2 0.01 0.11 -0.07 -0.04 1.67 1.68 1uv0A1 ARG 109 HG3 0.05 -0.10 -0.41 -0.04 1.67 1.16 1uv0A1 ARG 109 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 1uv0A1 ARG 109 HD3 0.00 0.04 -0.05 -0.04 3.22 3.17 1uv0A1 ASN 110 H -0.08 0.18 0.02 -0.55 8.53 8.10 1uv0A1 ASN 110 HA -0.61 0.08 0.39 -0.75 4.76 3.86 1uv0A1 ASN 110 HB2 -0.13 0.04 0.13 -0.04 2.88 2.88 1uv0A1 ASN 110 HB3 -0.23 -0.09 -0.00 -0.04 2.79 2.42 1uv0A1 ASN 110 HD21 -0.09 0.03 -0.00 -0.04 7.03 6.92 1uv0A1 ASN 110 HD22 -0.24 -0.03 0.02 -0.04 7.74 7.45 1uv0A1 PRO 111 HA -0.25 0.08 0.44 -0.51 4.44 4.20 1uv0A1 PRO 111 HB2 -0.01 0.09 0.03 -0.04 2.28 2.35 1uv0A1 PRO 111 HB3 -0.48 0.00 0.14 -0.04 2.02 1.64 1uv0A1 PRO 111 HG2 -0.68 0.08 0.09 -0.04 2.03 1.47 1uv0A1 PRO 111 HG3 -2.23 0.02 0.04 -0.04 2.03 -0.17 1uv0A1 PRO 111 HD2 -1.84 0.04 0.24 -0.04 3.68 2.08 1uv0A1 PRO 111 HD3 -2.42 0.15 0.22 -0.04 3.65 1.55 1uv0A1 SER 112 H -0.25 0.04 -0.37 -0.55 8.46 7.34 1uv0A1 SER 112 HA -0.04 0.16 0.44 -0.75 4.49 4.30 1uv0A1 SER 112 HB2 -0.04 0.07 0.12 -0.04 3.95 4.05 1uv0A1 SER 112 HB3 -0.07 0.02 0.10 -0.04 3.93 3.94 1uv0A1 THR 113 H -0.12 0.50 -0.43 -0.55 8.28 7.67 1uv0A1 THR 113 HA -0.05 0.17 0.77 -0.75 4.39 4.53 1uv0A1 THR 113 HB -0.04 -0.03 0.13 -0.04 4.32 4.33 1uv0A1 THR 113 HG23 -0.06 -0.03 -0.05 -0.04 1.22 1.04 1uv0A1 ILE 114 H -0.07 0.48 -0.31 -0.55 8.25 7.81 1uv0A1 ILE 114 HA -0.03 0.14 0.94 -0.75 4.18 4.48 1uv0A1 ILE 114 HB -0.05 0.05 0.06 -0.04 1.89 1.92 1uv0A1 ILE 114 HG12 -0.04 0.03 -0.21 -0.04 1.49 1.23 1uv0A1 ILE 114 HG13 -0.09 0.02 -0.23 -0.04 1.21 0.87 1uv0A1 ILE 114 HG23 -0.03 0.01 -0.25 -0.04 0.93 0.62 1uv0A1 ILE 114 HD13 -0.05 -0.03 -0.08 -0.04 0.88 0.68 1uv0A1 SER 115 H -0.02 0.13 0.07 -0.55 8.46 8.10 1uv0A1 SER 115 HA -0.01 0.10 0.57 -0.75 4.49 4.40 1uv0A1 SER 115 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 1uv0A1 SER 115 HB3 -0.01 -0.02 0.14 -0.04 3.93 3.99 1uv0A1 SER 116 H 0.00 0.15 0.16 -0.55 8.46 8.23 1uv0A1 SER 116 HA 0.02 0.04 0.35 -0.75 4.49 4.14 1uv0A1 SER 116 HB2 -0.00 -0.05 -0.05 -0.04 3.95 3.81 1uv0A1 SER 116 HB3 -0.02 0.15 -0.17 -0.04 3.93 3.86 1uv0A1 PRO 117 HA -0.05 0.07 0.45 -0.51 4.44 4.40 1uv0A1 PRO 117 HB2 0.07 0.01 0.08 -0.04 2.28 2.41 1uv0A1 PRO 117 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 1uv0A1 PRO 117 HG2 0.11 -0.02 -0.08 -0.04 2.03 2.00 1uv0A1 PRO 117 HG3 0.09 0.10 0.05 -0.04 2.03 2.23 1uv0A1 PRO 117 HD2 0.06 0.00 0.15 -0.04 3.68 3.85 1uv0A1 PRO 117 HD3 0.01 0.47 -0.07 -0.04 3.65 4.03 1uv0A1 GLY 118 H -0.00 0.06 -0.00 -0.55 8.43 7.95 1uv0A1 GLY 118 HA2 -0.23 0.08 0.39 -0.51 4.01 3.73 1uv0A1 GLY 118 HA3 0.03 -0.09 -0.02 -0.51 4.01 3.42 1uv0A1 HIS 119 H -0.08 0.02 0.18 -0.55 8.41 7.99 1uv0A1 HIS 119 HA -0.19 0.26 0.94 -0.75 4.63 4.89 1uv0A1 HIS 119 HB2 -0.20 -0.05 0.16 -0.04 3.26 3.14 1uv0A1 HIS 119 HB3 -0.44 0.02 0.29 -0.04 3.20 3.03 1uv0A1 HIS 119 HD2 -0.09 -0.06 0.03 -0.04 6.97 6.81 1uv0A1 HIS 119 HE1 -0.07 0.03 -0.31 -0.04 7.75 7.36 1uv0A1 CYS 120 H 0.29 0.29 0.09 -0.55 8.50 8.63 1uv0A1 CYS 120 HA -0.15 0.24 0.95 -0.75 4.58 4.86 1uv0A1 CYS 120 HB2 0.06 0.06 0.06 -0.04 2.97 3.11 1uv0A1 CYS 120 HB3 -0.56 0.12 0.13 -0.04 2.97 2.62 1uv0A1 ALA 121 H 0.32 0.51 0.33 -0.55 8.40 9.01 1uv0A1 ALA 121 HA 0.43 0.29 1.00 -0.75 4.34 5.31 1uv0A1 ALA 121 HB3 -0.13 -0.04 -0.08 -0.04 1.41 1.12 1uv0A1 SER 122 H 0.29 0.49 0.29 -0.55 8.46 8.99 1uv0A1 SER 122 HA 0.31 0.18 0.93 -0.75 4.49 5.16 1uv0A1 SER 122 HB2 -0.15 -0.01 -0.12 -0.04 3.95 3.63 1uv0A1 SER 122 HB3 -0.33 -0.02 -0.27 -0.04 3.93 3.27 1uv0A1 LEU 123 H 0.20 0.72 0.31 -0.55 8.37 9.04 1uv0A1 LEU 123 HA 0.31 0.27 0.66 -0.75 4.35 4.84 1uv0A1 LEU 123 HB2 0.29 -0.04 0.06 -0.04 1.64 1.91 1uv0A1 LEU 123 HB3 0.40 0.00 -0.07 -0.04 1.64 1.93 1uv0A1 LEU 123 HG 0.20 -0.05 -0.14 -0.04 1.64 1.62 1uv0A1 LEU 123 HD13 0.12 0.04 -0.14 -0.04 0.93 0.91 1uv0A1 LEU 123 HD23 0.39 0.03 -0.32 -0.04 0.89 0.95 1uv0A1 SER 124 H 0.13 0.34 0.20 -0.55 8.46 8.58 1uv0A1 SER 124 HA -0.22 0.38 1.04 -0.75 4.49 4.94 1uv0A1 SER 124 HB2 -0.05 -0.07 0.05 -0.04 3.95 3.84 1uv0A1 SER 124 HB3 0.31 0.07 -0.03 -0.04 3.93 4.24 1uv0A1 ARG 125 H -0.67 0.77 0.31 -0.55 8.46 8.33 1uv0A1 ARG 125 HA -1.80 0.06 0.37 -0.75 4.34 2.23 1uv0A1 ARG 125 HB2 -0.36 0.10 0.17 -0.04 1.90 1.76 1uv0A1 ARG 125 HB3 -0.39 -0.02 0.20 -0.04 1.80 1.54 1uv0A1 ARG 125 HG2 -0.21 -0.03 -0.13 -0.04 1.67 1.25 1uv0A1 ARG 125 HG3 -0.28 -0.01 0.07 -0.04 1.67 1.41 1uv0A1 ARG 125 HD2 0.00 0.19 0.09 -0.04 3.22 3.46 1uv0A1 ARG 125 HD3 -0.06 -0.03 -0.02 -0.04 3.22 3.07 1uv0A1 SER 126 H -0.31 0.10 -0.19 -0.55 8.46 7.51 1uv0A1 SER 126 HA -0.14 0.12 0.38 -0.75 4.49 4.10 1uv0A1 SER 126 HB2 -0.04 0.05 0.06 -0.04 3.95 3.98 1uv0A1 SER 126 HB3 -0.08 0.01 0.08 -0.04 3.93 3.90 1uv0A1 THR 127 H -0.19 0.25 -0.42 -0.55 8.28 7.37 1uv0A1 THR 127 HA -0.06 0.27 0.84 -0.75 4.39 4.68 1uv0A1 THR 127 HB -0.03 0.04 0.15 -0.04 4.32 4.44 1uv0A1 THR 127 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.08 1uv0A1 ALA 128 H -0.25 0.52 -0.39 -0.55 8.40 7.74 1uv0A1 ALA 128 HA -0.17 0.11 0.30 -0.75 4.34 3.82 1uv0A1 ALA 128 HB3 -0.02 0.05 0.03 -0.04 1.41 1.43 1uv0A1 PHE 129 H -0.44 0.43 -0.22 -0.55 8.34 7.56 1uv0A1 PHE 129 HA 0.03 -0.09 0.08 -0.75 4.62 3.88 1uv0A1 PHE 129 HB2 -0.03 0.24 -0.13 -0.04 3.15 3.20 1uv0A1 PHE 129 HB3 -0.00 -0.03 0.03 -0.04 3.06 3.01 1uv0A1 PHE 129 HD2 -0.03 0.00 -0.42 -0.04 7.28 6.79 1uv0A1 PHE 129 HE2 -0.08 0.03 -0.30 -0.04 7.38 6.99 1uv0A1 PHE 129 HZ -0.07 0.11 -0.17 -0.04 7.32 7.15 1uv0A1 LEU 130 H 0.04 0.30 -0.41 -0.55 8.37 7.75 1uv0A1 LEU 130 HA 0.12 0.20 0.80 -0.75 4.35 4.71 1uv0A1 LEU 130 HB2 0.02 0.17 0.04 -0.04 1.64 1.82 1uv0A1 LEU 130 HB3 0.03 -0.10 0.01 -0.04 1.64 1.54 1uv0A1 LEU 130 HG 0.05 0.20 -0.18 -0.04 1.64 1.67 1uv0A1 LEU 130 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1uv0A1 LEU 130 HD23 0.03 0.00 -0.10 -0.04 0.89 0.79 1uv0A1 ARG 131 H 0.07 -0.03 0.02 -0.55 8.46 7.96 1uv0A1 ARG 131 HA -0.23 0.34 0.96 -0.75 4.34 4.66 1uv0A1 ARG 131 HB2 0.01 -0.13 0.02 -0.04 1.90 1.77 1uv0A1 ARG 131 HB3 -0.04 0.01 -0.05 -0.04 1.80 1.69 1uv0A1 ARG 131 HG2 -0.04 -0.06 -0.31 -0.04 1.67 1.21 1uv0A1 ARG 131 HG3 -0.04 0.00 -0.08 -0.04 1.67 1.51 1uv0A1 ARG 131 HD2 -0.20 0.10 -0.29 -0.04 3.22 2.79 1uv0A1 ARG 131 HD3 -0.20 0.12 -0.09 -0.04 3.22 3.00 1uv0A1 TRP 132 H -0.22 0.61 0.30 -0.55 7.97 8.12 1uv0A1 TRP 132 HA 0.03 0.37 0.92 -0.75 4.62 5.19 1uv0A1 TRP 132 HB2 -0.67 -0.13 -0.07 -0.04 3.23 2.32 1uv0A1 TRP 132 HB3 -0.42 0.00 -0.09 -0.04 3.23 2.68 1uv0A1 TRP 132 HD1 0.01 0.08 -0.66 -0.04 7.22 6.61 1uv0A1 TRP 132 HE1 0.12 0.05 -0.20 -0.04 10.20 10.14 1uv0A1 TRP 132 HE3 -2.50 0.02 -0.14 -0.04 7.59 4.92 1uv0A1 TRP 132 HZ2 0.30 0.06 -0.14 -0.04 7.44 7.63 1uv0A1 TRP 132 HZ3 -0.70 0.08 0.01 -0.04 7.13 6.48 1uv0A1 TRP 132 HH2 -0.09 0.41 0.01 -0.04 7.19 7.47 1uv0A1 LYS 133 H 0.33 0.69 0.35 -0.55 8.42 9.24 1uv0A1 LYS 133 HA 0.36 0.08 1.03 -0.75 4.32 5.04 1uv0A1 LYS 133 HB2 0.29 -0.05 -0.07 -0.04 1.87 1.99 1uv0A1 LYS 133 HB3 0.29 0.00 0.02 -0.04 1.79 2.06 1uv0A1 LYS 133 HG2 0.24 0.36 -0.14 -0.04 1.46 1.88 1uv0A1 LYS 133 HG3 0.20 -0.05 0.08 -0.04 1.46 1.65 1uv0A1 LYS 133 HD2 0.37 -0.07 -0.03 -0.04 1.69 1.91 1uv0A1 LYS 133 HD3 0.08 -0.02 -0.06 -0.04 1.68 1.65 1uv0A1 LYS 133 HE2 0.17 -0.02 -0.01 -0.04 2.99 3.09 1uv0A1 LYS 133 HE3 0.07 0.06 0.01 -0.04 2.99 3.09 1uv0A1 ASP 134 H 0.29 0.13 0.18 -0.55 8.40 8.45 1uv0A1 ASP 134 HA 0.44 0.21 0.55 -0.75 4.63 5.08 1uv0A1 ASP 134 HB2 0.24 0.18 0.13 -0.04 2.71 3.23 1uv0A1 ASP 134 HB3 0.03 0.01 0.15 -0.04 2.70 2.86 1uv0A1 TYR 135 H 0.46 0.65 0.32 -0.55 8.29 9.16 1uv0A1 TYR 135 HA 0.06 0.11 0.76 -0.75 4.56 4.73 1uv0A1 TYR 135 HB2 0.12 0.12 -0.43 -0.04 3.06 2.83 1uv0A1 TYR 135 HB3 0.33 -0.01 -0.27 -0.04 2.98 2.99 1uv0A1 TYR 135 HD2 -0.23 0.11 -0.14 -0.04 7.15 6.84 1uv0A1 TYR 135 HE2 -0.68 0.01 -0.06 -0.04 6.85 6.09 1uv0A1 ASN 136 H -0.32 0.21 0.13 -0.55 8.53 8.01 1uv0A1 ASN 136 HA 0.05 -0.02 0.51 -0.75 4.76 4.54 1uv0A1 ASN 136 HB2 -0.11 0.10 0.16 -0.04 2.88 2.99 1uv0A1 ASN 136 HB3 -0.01 0.02 0.19 -0.04 2.79 2.96 1uv0A1 ASN 136 HD21 0.02 0.04 0.00 -0.04 7.03 7.05 1uv0A1 ASN 136 HD22 -0.03 0.07 0.03 -0.04 7.74 7.77 1uv0A1 CYS 137 H 0.12 0.09 0.32 -0.55 8.50 8.47 1uv0A1 CYS 137 HA 0.08 0.12 0.39 -0.75 4.58 4.42 1uv0A1 CYS 137 HB2 0.02 0.01 0.12 -0.04 2.97 3.09 1uv0A1 CYS 137 HB3 -0.05 -0.04 0.08 -0.04 2.97 2.92 1uv0A1 ASN 138 H 0.16 0.04 -0.29 -0.55 8.53 7.90 1uv0A1 ASN 138 HA 0.16 0.05 0.59 -0.75 4.76 4.80 1uv0A1 ASN 138 HB2 0.10 0.01 -0.00 -0.04 2.88 2.95 1uv0A1 ASN 138 HB3 0.10 0.04 0.09 -0.04 2.79 2.98 1uv0A1 ASN 138 HD21 0.05 0.04 -0.02 -0.04 7.03 7.05 1uv0A1 ASN 138 HD22 0.08 0.01 -0.00 -0.04 7.74 7.78 1uv0A1 VAL 139 H 0.41 0.42 -0.23 -0.55 8.24 8.29 1uv0A1 VAL 139 HA 0.22 0.04 0.51 -0.75 4.13 4.14 1uv0A1 VAL 139 HB 0.47 0.06 0.02 -0.04 2.12 2.63 1uv0A1 VAL 139 HG13 0.24 0.02 -0.18 -0.04 0.97 1.01 1uv0A1 VAL 139 HG23 0.11 -0.04 0.03 -0.04 0.95 1.01 1uv0A1 ARG 140 H 0.21 0.11 0.11 -0.55 8.46 8.34 1uv0A1 ARG 140 HA 0.37 0.14 0.01 -0.75 4.34 4.10 1uv0A1 ARG 140 HB2 0.16 -0.01 0.05 -0.04 1.90 2.06 1uv0A1 ARG 140 HB3 0.18 0.06 -0.41 -0.04 1.80 1.58 1uv0A1 ARG 140 HG2 0.17 -0.15 -0.17 -0.04 1.67 1.47 1uv0A1 ARG 140 HG3 0.15 0.03 -0.02 -0.04 1.67 1.79 1uv0A1 ARG 140 HD2 0.11 -0.01 -0.03 -0.04 3.22 3.25 1uv0A1 ARG 140 HD3 0.11 0.19 -0.10 -0.04 3.22 3.39 1uv0A1 LEU 141 H 0.37 0.61 0.25 -0.55 8.37 9.05 1uv0A1 LEU 141 HA 0.03 0.17 0.88 -0.75 4.35 4.67 1uv0A1 LEU 141 HB2 -0.96 -0.04 0.01 -0.04 1.64 0.61 1uv0A1 LEU 141 HB3 -0.35 0.20 0.11 -0.04 1.64 1.56 1uv0A1 LEU 141 HG -0.48 -0.02 -0.53 -0.04 1.64 0.58 1uv0A1 LEU 141 HD13 -1.79 -0.05 -0.29 -0.04 0.93 -1.24 1uv0A1 LEU 141 HD23 -0.12 0.05 -0.05 -0.04 0.89 0.73 1uv0A1 PRO 142 HA -0.03 0.18 0.41 -0.51 4.44 4.49 1uv0A1 PRO 142 HB2 -0.27 -0.08 0.01 -0.04 2.28 1.90 1uv0A1 PRO 142 HB3 -0.40 0.09 0.22 -0.04 2.02 1.90 1uv0A1 PRO 142 HG2 -1.05 -0.02 0.10 -0.04 2.03 1.01 1uv0A1 PRO 142 HG3 -1.15 0.16 0.14 -0.04 2.03 1.14 1uv0A1 PRO 142 HD2 -0.17 0.35 0.40 -0.04 3.68 4.22 1uv0A1 PRO 142 HD3 -0.09 0.08 0.30 -0.04 3.65 3.90 1uv0A1 TYR 143 H -0.24 0.51 0.37 -0.55 8.29 8.38 1uv0A1 TYR 143 HA 0.13 0.08 0.80 -0.75 4.56 4.81 1uv0A1 TYR 143 HB2 0.16 -0.00 0.01 -0.04 3.06 3.18 1uv0A1 TYR 143 HB3 0.32 0.07 -0.21 -0.04 2.98 3.12 1uv0A1 TYR 143 HD2 0.10 0.08 -0.21 -0.04 7.15 7.08 1uv0A1 TYR 143 HE2 -0.21 0.14 -0.10 -0.04 6.85 6.63 1uv0A1 VAL 144 H 0.25 0.41 0.26 -0.55 8.24 8.61 1uv0A1 VAL 144 HA 0.09 0.38 1.24 -0.75 4.13 5.09 1uv0A1 VAL 144 HB 0.12 -0.05 0.12 -0.04 2.12 2.27 1uv0A1 VAL 144 HG13 0.15 -0.01 -0.20 -0.04 0.97 0.86 1uv0A1 VAL 144 HG23 -0.04 -0.00 -0.18 -0.04 0.95 0.68 1uv0A1 CYS 145 H 0.26 0.70 0.39 -0.55 8.50 9.30 1uv0A1 CYS 145 HA 0.15 0.14 0.94 -0.75 4.58 5.07 1uv0A1 CYS 145 HB2 0.42 -0.02 0.07 -0.04 2.97 3.40 1uv0A1 CYS 145 HB3 0.21 0.08 -0.04 -0.04 2.97 3.18 1uv0A1 LYS 146 H 0.05 0.72 0.29 -0.55 8.42 8.92 1uv0A1 LYS 146 HA -0.40 0.31 0.96 -0.75 4.32 4.43 1uv0A1 LYS 146 HB2 -0.24 -0.11 -0.02 -0.04 1.87 1.46 1uv0A1 LYS 146 HB3 -0.20 0.02 0.09 -0.04 1.79 1.65 1uv0A1 LYS 146 HG2 -0.60 0.08 -0.12 -0.04 1.46 0.78 1uv0A1 LYS 146 HG3 -1.01 0.05 0.02 -0.04 1.46 0.48 1uv0A1 LYS 146 HD2 -0.17 0.02 0.04 -0.04 1.69 1.54 1uv0A1 LYS 146 HD3 -0.34 -0.20 0.08 -0.04 1.68 1.17 1uv0A1 LYS 146 HE2 -0.99 0.05 -0.04 -0.04 2.99 1.97 1uv0A1 LYS 146 HE3 -0.54 0.01 -0.03 -0.04 2.99 2.39 1uv0A1 PHE 147 H -0.42 0.62 0.36 -0.55 8.34 8.34 1uv0A1 PHE 147 HA -0.02 0.30 0.61 -0.75 4.62 4.74 1uv0A1 PHE 147 HB2 -0.01 0.18 0.00 -0.04 3.15 3.29 1uv0A1 PHE 147 HB3 -0.02 -0.02 -0.24 -0.04 3.06 2.74 1uv0A1 PHE 147 HD2 0.00 0.10 -0.34 -0.04 7.28 7.01 1uv0A1 PHE 147 HE2 0.04 -0.04 -0.27 -0.04 7.38 7.07 1uv0A1 PHE 147 HZ 0.04 -0.00 -0.24 -0.04 7.32 7.08 1uv0A1 THR 148 H 0.22 0.65 0.20 -0.55 8.28 8.80 1uv0A1 THR 148 HA -0.10 0.13 1.06 -0.75 4.39 4.73 1uv0A1 THR 148 HB -0.05 0.02 0.11 -0.04 4.32 4.35 1uv0A1 THR 148 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1uv0A1 ASP 149 H -0.05 0.16 0.05 -0.55 8.40 8.02 1uv0A1 ASP 149 HA 0.10 0.25 0.74 -0.75 4.63 4.96 1uv0A1 ASP 149 HB2 0.09 0.01 -0.20 -0.04 2.71 2.56 1uv0A1 ASP 149 HB3 -0.01 0.15 0.06 -0.04 2.70 2.85