============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 10 1.000 -7.176 -1.097 -5.224 -99.200 -91.000 TYR 18 0.840 5.426 4.692 -4.167 -99.200 -91.000 PHE 28 1.000 5.188 2.033 -0.598 -99.200 -91.000 TRP 41 1.040 -2.178 -1.431 2.587 -99.200 -91.000 TRP6 41 1.020 -0.894 -0.053 1.166 -99.200 -91.000 TYR 42 0.840 -2.455 -9.539 1.174 -99.200 -91.000 TYR 54 0.840 4.760 -3.076 7.577 -99.200 -91.000 PHE 56 1.000 -1.599 -1.067 7.801 -99.200 -91.000 HIS 58 0.900 -10.852 5.588 5.735 -99.200 -91.000 PHE 66 1.000 2.822 7.683 5.344 -99.200 -91.000 TYR 78 0.840 6.265 -2.708 0.379 -99.200 -91.000 TYR 79 0.840 0.121 -8.676 -3.109 -99.200 -91.000 PHE 92 1.000 13.576 0.543 -7.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuvA4 GLY 1 HA2 -0.00 -0.02 0.18 -0.51 4.01 3.66 2yuvA4 GLY 1 HA3 -0.00 -0.08 0.20 -0.51 4.01 3.61 2yuvA4 SER 2 H -0.00 0.11 0.04 -0.55 8.46 8.06 2yuvA4 SER 2 HA -0.00 0.13 0.70 -0.75 4.49 4.56 2yuvA4 SER 2 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.99 2yuvA4 SER 2 HB3 -0.00 -0.01 0.23 -0.04 3.93 4.10 2yuvA4 SER 3 H -0.00 0.45 0.18 -0.55 8.46 8.53 2yuvA4 SER 3 HA -0.00 0.11 0.69 -0.75 4.49 4.53 2yuvA4 SER 3 HB2 -0.00 -0.08 0.02 -0.04 3.95 3.84 2yuvA4 SER 3 HB3 -0.00 0.07 -0.29 -0.04 3.93 3.67 2yuvA4 GLY 4 H -0.00 0.17 0.00 -0.55 8.43 8.06 2yuvA4 GLY 4 HA2 -0.00 0.19 0.76 -0.51 4.01 4.44 2yuvA4 GLY 4 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 2yuvA4 SER 5 H -0.00 0.08 0.04 -0.55 8.46 8.03 2yuvA4 SER 5 HA 0.00 0.25 0.97 -0.75 4.49 4.96 2yuvA4 SER 5 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 2yuvA4 SER 5 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.83 2yuvA4 SER 6 H 0.00 0.03 0.16 -0.55 8.46 8.10 2yuvA4 SER 6 HA 0.00 0.22 0.97 -0.75 4.49 4.93 2yuvA4 SER 6 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 2yuvA4 SER 6 HB3 0.00 0.01 -0.05 -0.04 3.93 3.85 2yuvA4 GLY 7 H 0.01 0.21 0.05 -0.55 8.43 8.15 2yuvA4 GLY 7 HA2 -0.00 0.00 0.37 -0.51 4.01 3.86 2yuvA4 GLY 7 HA3 0.00 0.12 0.38 -0.51 4.01 4.01 2yuvA4 ALA 8 H -0.00 0.22 0.04 -0.55 8.40 8.11 2yuvA4 ALA 8 HA 0.03 0.15 0.88 -0.75 4.34 4.65 2yuvA4 ALA 8 HB3 0.02 0.04 -0.01 -0.04 1.41 1.41 2yuvA4 ALA 9 H 0.00 0.16 0.09 -0.55 8.40 8.10 2yuvA4 ALA 9 HA -0.11 0.18 0.86 -0.75 4.34 4.52 2yuvA4 ALA 9 HB3 -0.24 0.01 0.07 -0.04 1.41 1.21 2yuvA4 PHE 10 H 0.09 0.02 0.06 -0.55 8.34 7.95 2yuvA4 PHE 10 HA -0.01 0.31 1.00 -0.75 4.62 5.16 2yuvA4 PHE 10 HB2 -0.02 -0.04 0.09 -0.04 3.15 3.14 2yuvA4 PHE 10 HB3 -0.01 0.00 -0.14 -0.04 3.06 2.86 2yuvA4 PHE 10 HD2 -0.03 0.04 -0.16 -0.04 7.28 7.08 2yuvA4 PHE 10 HE2 -0.09 0.09 -0.18 -0.04 7.38 7.15 2yuvA4 PHE 10 HZ -0.15 -0.06 -0.63 -0.04 7.32 6.45 2yuvA4 ALA 11 H 0.09 0.30 -0.02 -0.55 8.40 8.22 2yuvA4 ALA 11 HA 0.06 0.09 0.37 -0.75 4.34 4.10 2yuvA4 ALA 11 HB3 0.05 0.00 -0.16 -0.04 1.41 1.26 2yuvA4 LYS 12 H 0.16 0.23 -0.28 -0.55 8.42 7.98 2yuvA4 LYS 12 HA 0.06 0.13 0.65 -0.75 4.32 4.41 2yuvA4 LYS 12 HB2 0.07 0.01 -0.28 -0.04 1.87 1.63 2yuvA4 LYS 12 HB3 0.09 -0.14 0.11 -0.04 1.79 1.81 2yuvA4 LYS 12 HG2 0.05 0.15 -0.03 -0.04 1.46 1.59 2yuvA4 LYS 12 HG3 0.05 0.03 0.05 -0.04 1.46 1.55 2yuvA4 LYS 12 HD2 0.05 -0.01 -0.06 -0.04 1.69 1.63 2yuvA4 LYS 12 HD3 0.07 -0.05 -0.12 -0.04 1.68 1.54 2yuvA4 LYS 12 HE2 0.06 -0.04 -0.06 -0.04 2.99 2.90 2yuvA4 LYS 12 HE3 0.06 0.10 -0.05 -0.04 2.99 3.06 2yuvA4 ILE 13 H 0.03 0.15 0.03 -0.55 8.25 7.91 2yuvA4 ILE 13 HA -0.15 0.04 0.51 -0.75 4.18 3.82 2yuvA4 ILE 13 HB -0.09 -0.03 0.15 -0.04 1.89 1.88 2yuvA4 ILE 13 HG12 0.01 -0.04 0.04 -0.04 1.49 1.46 2yuvA4 ILE 13 HG13 0.01 0.07 -0.24 -0.04 1.21 1.01 2yuvA4 ILE 13 HG23 -0.05 -0.01 -0.02 -0.04 0.93 0.81 2yuvA4 ILE 13 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 2yuvA4 LEU 14 H -0.10 0.02 0.10 -0.55 8.37 7.85 2yuvA4 LEU 14 HA 0.16 0.17 0.61 -0.75 4.35 4.54 2yuvA4 LEU 14 HB2 0.03 0.04 -0.09 -0.04 1.64 1.58 2yuvA4 LEU 14 HB3 0.24 -0.01 0.04 -0.04 1.64 1.87 2yuvA4 LEU 14 HG -0.14 -0.06 -0.08 -0.04 1.64 1.32 2yuvA4 LEU 14 HD13 -0.25 -0.02 -0.18 -0.04 0.93 0.44 2yuvA4 LEU 14 HD23 0.18 0.10 -0.15 -0.04 0.89 0.98 2yuvA4 ASP 15 H 0.39 0.07 0.16 -0.55 8.40 8.47 2yuvA4 ASP 15 HA 0.03 0.11 0.41 -0.75 4.63 4.43 2yuvA4 ASP 15 HB2 -0.53 -0.04 -0.03 -0.04 2.71 2.07 2yuvA4 ASP 15 HB3 -0.20 0.06 0.17 -0.04 2.70 2.69 2yuvA4 PRO 16 HA 0.09 0.14 0.51 -0.51 4.44 4.68 2yuvA4 PRO 16 HB2 0.07 0.01 0.07 -0.04 2.28 2.39 2yuvA4 PRO 16 HB3 0.04 0.03 0.17 -0.04 2.02 2.22 2yuvA4 PRO 16 HG2 0.02 0.05 0.08 -0.04 2.03 2.15 2yuvA4 PRO 16 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 2yuvA4 PRO 16 HD2 -0.02 0.09 0.27 -0.04 3.68 3.97 2yuvA4 PRO 16 HD3 0.02 0.16 0.22 -0.04 3.65 4.01 2yuvA4 ALA 17 H 0.07 0.10 -0.36 -0.55 8.40 7.67 2yuvA4 ALA 17 HA 0.32 0.13 0.59 -0.75 4.34 4.62 2yuvA4 ALA 17 HB3 0.32 0.01 -0.10 -0.04 1.41 1.60 2yuvA4 TYR 18 H 0.47 0.72 0.40 -0.55 8.29 9.33 2yuvA4 TYR 18 HA 0.11 0.20 1.01 -0.75 4.56 5.13 2yuvA4 TYR 18 HB2 0.27 -0.01 0.10 -0.04 3.06 3.37 2yuvA4 TYR 18 HB3 0.02 -0.03 0.09 -0.04 2.98 3.01 2yuvA4 TYR 18 HD2 0.02 -0.06 -0.05 -0.04 7.15 7.02 2yuvA4 TYR 18 HE2 0.04 0.06 0.08 -0.04 6.85 6.99 2yuvA4 GLN 19 H 0.14 0.23 0.22 -0.55 8.47 8.52 2yuvA4 GLN 19 HA 0.20 0.34 0.97 -0.75 4.36 5.12 2yuvA4 GLN 19 HB2 0.05 -0.03 0.10 -0.04 2.15 2.23 2yuvA4 GLN 19 HB3 0.07 0.01 0.04 -0.04 2.02 2.10 2yuvA4 GLN 19 HG2 0.02 -0.02 -0.06 -0.04 2.40 2.30 2yuvA4 GLN 19 HG3 0.16 0.18 -0.12 -0.04 2.39 2.56 2yuvA4 GLN 19 HE21 0.16 0.07 -0.33 -0.04 6.97 6.83 2yuvA4 GLN 19 HE22 0.06 0.16 -0.36 -0.04 7.69 7.51 2yuvA4 VAL 20 H 0.11 0.51 0.25 -0.55 8.24 8.57 2yuvA4 VAL 20 HA 0.04 0.15 0.77 -0.75 4.13 4.33 2yuvA4 VAL 20 HB 0.03 -0.04 -0.30 -0.04 2.12 1.77 2yuvA4 VAL 20 HG13 0.05 -0.01 -0.26 -0.04 0.97 0.70 2yuvA4 VAL 20 HG23 0.01 0.02 -0.15 -0.04 0.95 0.79 2yuvA4 ASP 21 H 0.02 0.13 0.15 -0.55 8.40 8.15 2yuvA4 ASP 21 HA 0.03 0.05 0.59 -0.75 4.63 4.54 2yuvA4 ASP 21 HB2 0.01 0.06 0.08 -0.04 2.71 2.82 2yuvA4 ASP 21 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 2yuvA4 LYS 22 H 0.03 0.11 0.15 -0.55 8.42 8.16 2yuvA4 LYS 22 HA 0.03 0.06 0.38 -0.75 4.32 4.04 2yuvA4 LYS 22 HB2 0.02 0.19 0.42 -0.04 1.87 2.47 2yuvA4 LYS 22 HB3 0.02 -0.03 0.10 -0.04 1.79 1.84 2yuvA4 LYS 22 HG2 0.02 -0.04 0.19 -0.04 1.46 1.59 2yuvA4 LYS 22 HG3 0.02 -0.04 0.14 -0.04 1.46 1.54 2yuvA4 LYS 22 HD2 0.01 0.09 -0.28 -0.04 1.69 1.47 2yuvA4 LYS 22 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 2yuvA4 LYS 22 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 2yuvA4 LYS 22 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2yuvA4 GLY 23 H 0.02 0.52 0.26 -0.55 8.43 8.68 2yuvA4 GLY 23 HA2 0.00 -0.09 0.28 -0.51 4.01 3.69 2yuvA4 GLY 23 HA3 0.00 -0.00 0.37 -0.51 4.01 3.87 2yuvA4 GLY 24 H 0.01 0.13 -0.37 -0.55 8.43 7.65 2yuvA4 GLY 24 HA2 -0.01 0.19 0.87 -0.51 4.01 4.55 2yuvA4 GLY 24 HA3 -0.00 0.03 0.37 -0.51 4.01 3.89 2yuvA4 ARG 25 H -0.01 0.19 0.16 -0.55 8.46 8.24 2yuvA4 ARG 25 HA -0.02 0.34 0.86 -0.75 4.34 4.77 2yuvA4 ARG 25 HB2 -0.04 0.00 -0.18 -0.04 1.90 1.64 2yuvA4 ARG 25 HB3 -0.03 -0.03 0.06 -0.04 1.80 1.77 2yuvA4 ARG 25 HG2 0.06 0.14 -0.15 -0.04 1.67 1.68 2yuvA4 ARG 25 HG3 -0.03 -0.01 -0.20 -0.04 1.67 1.39 2yuvA4 ARG 25 HD2 -0.12 -0.02 -0.10 -0.04 3.22 2.94 2yuvA4 ARG 25 HD3 -0.20 -0.01 -0.09 -0.04 3.22 2.87 2yuvA4 VAL 26 H -0.05 0.47 0.21 -0.55 8.24 8.32 2yuvA4 VAL 26 HA -0.12 0.17 0.75 -0.75 4.13 4.17 2yuvA4 VAL 26 HB -0.76 0.02 0.03 -0.04 2.12 1.37 2yuvA4 VAL 26 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 2yuvA4 VAL 26 HG23 -0.09 0.02 -0.00 -0.04 0.95 0.83 2yuvA4 ARG 27 H -0.49 0.17 0.19 -0.55 8.46 7.77 2yuvA4 ARG 27 HA -0.72 0.24 1.01 -0.75 4.34 4.11 2yuvA4 ARG 27 HB2 0.09 0.05 -0.09 -0.04 1.90 1.91 2yuvA4 ARG 27 HB3 -0.07 -0.02 0.12 -0.04 1.80 1.78 2yuvA4 ARG 27 HG2 -0.15 -0.04 -0.22 -0.04 1.67 1.22 2yuvA4 ARG 27 HG3 -0.69 -0.00 -0.03 -0.04 1.67 0.90 2yuvA4 ARG 27 HD2 0.35 0.02 -0.06 -0.04 3.22 3.49 2yuvA4 ARG 27 HD3 0.09 -0.00 -0.03 -0.04 3.22 3.24 2yuvA4 PHE 28 H -0.73 0.55 0.24 -0.55 8.34 7.86 2yuvA4 PHE 28 HA -0.18 0.10 0.85 -0.75 4.62 4.63 2yuvA4 PHE 28 HB2 -0.53 0.05 0.07 -0.04 3.15 2.70 2yuvA4 PHE 28 HB3 0.17 -0.01 -0.05 -0.04 3.06 3.12 2yuvA4 PHE 28 HD2 -0.78 0.01 -0.10 -0.04 7.28 6.37 2yuvA4 PHE 28 HE2 -1.12 -0.01 -0.13 -0.04 7.38 6.08 2yuvA4 PHE 28 HZ -0.34 -0.06 -0.12 -0.04 7.32 6.76 2yuvA4 VAL 29 H 0.18 0.22 0.14 -0.55 8.24 8.23 2yuvA4 VAL 29 HA 0.26 0.43 1.11 -0.75 4.13 5.17 2yuvA4 VAL 29 HB -0.01 -0.10 -0.10 -0.04 2.12 1.87 2yuvA4 VAL 29 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.90 2yuvA4 VAL 29 HG23 0.12 0.04 -0.30 -0.04 0.95 0.76 2yuvA4 VAL 30 H 0.22 0.51 0.26 -0.55 8.24 8.68 2yuvA4 VAL 30 HA 0.10 0.29 0.75 -0.75 4.13 4.52 2yuvA4 VAL 30 HB 0.11 0.05 0.05 -0.04 2.12 2.29 2yuvA4 VAL 30 HG13 -0.15 -0.03 -0.30 -0.04 0.97 0.46 2yuvA4 VAL 30 HG23 0.10 -0.02 -0.10 -0.04 0.95 0.89 2yuvA4 GLU 31 H 0.15 0.54 0.28 -0.55 8.60 9.03 2yuvA4 GLU 31 HA 0.12 0.35 1.07 -0.75 4.29 5.08 2yuvA4 GLU 31 HB2 0.09 0.03 -0.04 -0.04 2.09 2.13 2yuvA4 GLU 31 HB3 0.10 -0.24 -0.10 -0.04 1.99 1.70 2yuvA4 GLU 31 HG2 0.07 0.00 -0.08 -0.04 2.34 2.28 2yuvA4 GLU 31 HG3 0.08 0.18 0.08 -0.04 2.34 2.64 2yuvA4 LEU 32 H 0.07 0.64 0.19 -0.55 8.37 8.72 2yuvA4 LEU 32 HA -0.06 0.19 1.13 -0.75 4.35 4.86 2yuvA4 LEU 32 HB2 -0.00 -0.05 0.00 -0.04 1.64 1.55 2yuvA4 LEU 32 HB3 -0.11 0.11 0.05 -0.04 1.64 1.64 2yuvA4 LEU 32 HG 0.06 -0.09 -0.39 -0.04 1.64 1.18 2yuvA4 LEU 32 HD13 -0.03 0.01 -0.19 -0.04 0.93 0.69 2yuvA4 LEU 32 HD23 -0.23 0.02 -0.21 -0.04 0.89 0.44 2yuvA4 ALA 33 H -0.05 0.45 0.16 -0.55 8.40 8.41 2yuvA4 ALA 33 HA 0.01 0.03 0.31 -0.75 4.34 3.94 2yuvA4 ALA 33 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 2yuvA4 ASP 34 H -0.05 0.09 -0.60 -0.55 8.40 7.30 2yuvA4 ASP 34 HA 0.00 0.20 0.68 -0.75 4.63 4.76 2yuvA4 ASP 34 HB2 -0.04 -0.05 -0.03 -0.04 2.71 2.55 2yuvA4 ASP 34 HB3 -0.02 -0.13 0.05 -0.04 2.70 2.56 2yuvA4 PRO 35 HA 0.01 0.10 0.45 -0.51 4.44 4.49 2yuvA4 PRO 35 HB2 0.05 0.07 -0.00 -0.04 2.28 2.36 2yuvA4 PRO 35 HB3 0.08 -0.06 0.14 -0.04 2.02 2.14 2yuvA4 PRO 35 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 2yuvA4 PRO 35 HG3 0.04 0.05 0.10 -0.04 2.03 2.18 2yuvA4 PRO 35 HD2 0.01 0.10 0.27 -0.04 3.68 4.01 2yuvA4 PRO 35 HD3 0.03 0.20 0.19 -0.04 3.65 4.02 2yuvA4 LYS 36 H -0.01 0.06 -0.19 -0.55 8.42 7.72 2yuvA4 LYS 36 HA -0.01 0.06 0.34 -0.75 4.32 3.97 2yuvA4 LYS 36 HB2 -0.02 -0.04 0.00 -0.04 1.87 1.77 2yuvA4 LYS 36 HB3 -0.01 0.02 -0.00 -0.04 1.79 1.75 2yuvA4 LYS 36 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 2yuvA4 LYS 36 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 2yuvA4 LYS 36 HD2 -0.01 0.00 0.00 -0.04 1.69 1.65 2yuvA4 LYS 36 HD3 -0.01 0.01 0.00 -0.04 1.68 1.65 2yuvA4 LYS 36 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 2yuvA4 LYS 36 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2yuvA4 LEU 37 H -0.05 0.05 -0.44 -0.55 8.37 7.39 2yuvA4 LEU 37 HA -0.06 -0.03 0.41 -0.75 4.35 3.91 2yuvA4 LEU 37 HB2 -0.13 0.16 0.04 -0.04 1.64 1.67 2yuvA4 LEU 37 HB3 -0.16 -0.02 -0.03 -0.04 1.64 1.39 2yuvA4 LEU 37 HG -0.07 -0.08 -0.01 -0.04 1.64 1.44 2yuvA4 LEU 37 HD13 -0.15 -0.01 0.05 -0.04 0.93 0.79 2yuvA4 LEU 37 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.73 2yuvA4 GLU 38 H -0.06 -0.02 0.21 -0.55 8.60 8.19 2yuvA4 GLU 38 HA -0.03 0.22 0.74 -0.75 4.29 4.46 2yuvA4 GLU 38 HB2 -0.02 -0.08 0.14 -0.04 2.09 2.09 2yuvA4 GLU 38 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 2yuvA4 GLU 38 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 2yuvA4 GLU 38 HG3 -0.02 0.06 0.05 -0.04 2.34 2.39 2yuvA4 VAL 39 H 0.00 0.20 0.20 -0.55 8.24 8.09 2yuvA4 VAL 39 HA -0.00 0.45 1.00 -0.75 4.13 4.82 2yuvA4 VAL 39 HB 0.01 -0.04 -0.07 -0.04 2.12 1.98 2yuvA4 VAL 39 HG13 0.00 0.05 -0.26 -0.04 0.97 0.72 2yuvA4 VAL 39 HG23 0.13 0.00 0.01 -0.04 0.95 1.04 2yuvA4 LYS 40 H -0.05 0.26 0.24 -0.55 8.42 8.32 2yuvA4 LYS 40 HA 0.01 0.15 0.87 -0.75 4.32 4.60 2yuvA4 LYS 40 HB2 0.20 -0.02 0.08 -0.04 1.87 2.08 2yuvA4 LYS 40 HB3 -0.20 0.03 -0.03 -0.04 1.79 1.55 2yuvA4 LYS 40 HG2 -0.02 0.05 0.03 -0.04 1.46 1.49 2yuvA4 LYS 40 HG3 0.04 -0.02 -0.51 -0.04 1.46 0.92 2yuvA4 LYS 40 HD2 0.16 -0.02 -0.09 -0.04 1.69 1.71 2yuvA4 LYS 40 HD3 0.17 -0.00 -0.05 -0.04 1.68 1.76 2yuvA4 LYS 40 HE2 0.04 -0.02 -0.09 -0.04 2.99 2.88 2yuvA4 LYS 40 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.95 2yuvA4 TRP 41 H 0.17 0.21 0.15 -0.55 7.97 7.95 2yuvA4 TRP 41 HA -0.17 0.16 0.79 -0.75 4.62 4.64 2yuvA4 TRP 41 HB2 -0.03 0.03 0.09 -0.04 3.23 3.28 2yuvA4 TRP 41 HB3 -0.16 0.03 -0.09 -0.04 3.23 2.97 2yuvA4 TRP 41 HD1 0.19 0.01 -0.12 -0.04 7.22 7.25 2yuvA4 TRP 41 HE1 0.04 0.02 -0.20 -0.04 10.20 10.02 2yuvA4 TRP 41 HE3 -0.20 -0.01 -0.16 -0.04 7.59 7.18 2yuvA4 TRP 41 HZ2 -0.06 0.13 -0.26 -0.04 7.44 7.22 2yuvA4 TRP 41 HZ3 -0.33 -0.04 -0.18 -0.04 7.13 6.53 2yuvA4 TRP 41 HH2 -0.07 -0.08 -0.54 -0.04 7.19 6.46 2yuvA4 TYR 42 H -0.18 0.35 0.23 -0.55 8.29 8.14 2yuvA4 TYR 42 HA -0.12 0.21 0.75 -0.75 4.56 4.65 2yuvA4 TYR 42 HB2 -1.74 0.12 0.05 -0.04 3.06 1.45 2yuvA4 TYR 42 HB3 -0.20 -0.17 -0.19 -0.04 2.98 2.38 2yuvA4 TYR 42 HD2 -0.29 0.07 -0.22 -0.04 7.15 6.66 2yuvA4 TYR 42 HE2 -0.03 -0.00 -0.09 -0.04 6.85 6.68 2yuvA4 LYS 43 H 0.04 0.85 0.07 -0.55 8.42 8.83 2yuvA4 LYS 43 HA -0.17 0.15 0.88 -0.75 4.32 4.44 2yuvA4 LYS 43 HB2 -0.05 -0.03 -0.17 -0.04 1.87 1.58 2yuvA4 LYS 43 HB3 -0.02 0.11 0.08 -0.04 1.79 1.92 2yuvA4 LYS 43 HG2 -0.11 0.04 -0.27 -0.04 1.46 1.07 2yuvA4 LYS 43 HG3 -0.52 -0.05 -0.13 -0.04 1.46 0.72 2yuvA4 LYS 43 HD2 0.19 -0.04 -0.09 -0.04 1.69 1.71 2yuvA4 LYS 43 HD3 0.13 -0.00 -0.05 -0.04 1.68 1.71 2yuvA4 LYS 43 HE2 -0.04 0.13 -0.04 -0.04 2.99 3.00 2yuvA4 LYS 43 HE3 0.11 -0.04 -0.04 -0.04 2.99 2.98 2yuvA4 ASN 44 H 0.00 0.35 0.11 -0.55 8.53 8.44 2yuvA4 ASN 44 HA -0.01 0.03 0.35 -0.75 4.76 4.39 2yuvA4 ASN 44 HB2 -0.06 -0.05 -0.21 -0.04 2.88 2.52 2yuvA4 ASN 44 HB3 -0.00 0.19 0.28 -0.04 2.79 3.21 2yuvA4 ASN 44 HD21 -0.01 0.03 0.05 -0.04 7.03 7.06 2yuvA4 ASN 44 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.71 2yuvA4 GLY 45 H 0.25 0.05 -0.14 -0.55 8.43 8.05 2yuvA4 GLY 45 HA2 0.16 -0.01 0.21 -0.51 4.01 3.86 2yuvA4 GLY 45 HA3 0.05 0.11 0.42 -0.51 4.01 4.09 2yuvA4 GLN 46 H 0.18 -0.06 -0.45 -0.55 8.47 7.59 2yuvA4 GLN 46 HA 0.15 0.07 0.66 -0.75 4.36 4.48 2yuvA4 GLN 46 HB2 0.05 0.17 0.00 -0.04 2.15 2.34 2yuvA4 GLN 46 HB3 0.05 0.02 0.01 -0.04 2.02 2.06 2yuvA4 GLN 46 HG2 0.05 -0.01 0.04 -0.04 2.40 2.44 2yuvA4 GLN 46 HG3 0.05 0.12 -0.68 -0.04 2.39 1.84 2yuvA4 GLN 46 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 2yuvA4 GLN 46 HE22 0.03 -0.05 -0.01 -0.04 7.69 7.62 2yuvA4 GLU 47 H 0.21 0.12 0.07 -0.55 8.60 8.45 2yuvA4 GLU 47 HA -0.52 0.13 0.47 -0.75 4.29 3.62 2yuvA4 GLU 47 HB2 -0.08 -0.02 0.09 -0.04 2.09 2.04 2yuvA4 GLU 47 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 2yuvA4 GLU 47 HG2 -0.33 0.03 0.15 -0.04 2.34 2.15 2yuvA4 GLU 47 HG3 -0.18 -0.04 0.00 -0.04 2.34 2.09 2yuvA4 ILE 48 H -0.25 0.53 0.33 -0.55 8.25 8.30 2yuvA4 ILE 48 HA -0.19 0.15 0.89 -0.75 4.18 4.29 2yuvA4 ILE 48 HB -0.07 -0.05 -0.00 -0.04 1.89 1.73 2yuvA4 ILE 48 HG12 -0.23 0.07 -0.17 -0.04 1.49 1.11 2yuvA4 ILE 48 HG13 -0.11 -0.04 -0.39 -0.04 1.21 0.63 2yuvA4 ILE 48 HG23 -1.22 0.02 -0.15 -0.04 0.93 -0.47 2yuvA4 ILE 48 HD13 0.03 -0.03 -0.33 -0.04 0.88 0.51 2yuvA4 ARG 49 H -0.08 0.15 0.13 -0.55 8.46 8.10 2yuvA4 ARG 49 HA -0.13 0.20 0.80 -0.75 4.34 4.46 2yuvA4 ARG 49 HB2 -0.02 0.07 0.03 -0.04 1.90 1.93 2yuvA4 ARG 49 HB3 -0.02 -0.00 -0.01 -0.04 1.80 1.73 2yuvA4 ARG 49 HG2 0.05 0.01 -0.01 -0.04 1.67 1.68 2yuvA4 ARG 49 HG3 0.11 -0.07 0.09 -0.04 1.67 1.76 2yuvA4 ARG 49 HD2 0.14 -0.12 -0.21 -0.04 3.22 2.99 2yuvA4 ARG 49 HD3 0.08 0.15 -0.81 -0.04 3.22 2.60 2yuvA4 PRO 50 HA 0.29 0.09 0.51 -0.51 4.44 4.82 2yuvA4 PRO 50 HB2 -0.06 0.03 0.08 -0.04 2.28 2.29 2yuvA4 PRO 50 HB3 -0.53 0.02 0.14 -0.04 2.02 1.61 2yuvA4 PRO 50 HG2 -0.11 0.01 0.19 -0.04 2.03 2.08 2yuvA4 PRO 50 HG3 -0.28 0.04 0.13 -0.04 2.03 1.88 2yuvA4 PRO 50 HD2 -0.13 0.06 0.24 -0.04 3.68 3.81 2yuvA4 PRO 50 HD3 -0.40 0.20 0.25 -0.04 3.65 3.65 2yuvA4 SER 51 H 0.28 0.34 0.42 -0.55 8.46 8.95 2yuvA4 SER 51 HA 0.07 0.18 0.65 -0.75 4.49 4.63 2yuvA4 SER 51 HB2 0.11 0.15 -0.28 -0.04 3.95 3.89 2yuvA4 SER 51 HB3 0.11 -0.14 0.05 -0.04 3.93 3.91 2yuvA4 THR 52 H 0.02 0.19 0.15 -0.55 8.28 8.09 2yuvA4 THR 52 HA 0.01 0.11 0.32 -0.75 4.39 4.06 2yuvA4 THR 52 HB -0.00 0.02 0.12 -0.04 4.32 4.41 2yuvA4 THR 52 HG23 -0.01 -0.03 0.02 -0.04 1.22 1.16 2yuvA4 LYS 53 H -0.03 -0.09 -0.64 -0.55 8.42 7.10 2yuvA4 LYS 53 HA -0.14 0.10 0.68 -0.75 4.32 4.21 2yuvA4 LYS 53 HB2 -0.16 -0.03 0.01 -0.04 1.87 1.65 2yuvA4 LYS 53 HB3 -0.47 0.01 0.03 -0.04 1.79 1.31 2yuvA4 LYS 53 HG2 -0.60 -0.03 -0.07 -0.04 1.46 0.72 2yuvA4 LYS 53 HG3 -0.21 0.04 0.05 -0.04 1.46 1.29 2yuvA4 LYS 53 HD2 -0.12 -0.03 -0.04 -0.04 1.69 1.46 2yuvA4 LYS 53 HD3 -0.22 -0.03 -0.03 -0.04 1.68 1.35 2yuvA4 LYS 53 HE2 -0.20 -0.06 -0.07 -0.04 2.99 2.62 2yuvA4 LYS 53 HE3 -0.08 0.16 -0.00 -0.04 2.99 3.03 2yuvA4 TYR 54 H 0.03 -0.05 -0.00 -0.55 8.29 7.72 2yuvA4 TYR 54 HA -0.11 0.43 0.98 -0.75 4.56 5.10 2yuvA4 TYR 54 HB2 0.23 -0.08 0.24 -0.04 3.06 3.41 2yuvA4 TYR 54 HB3 -0.16 -0.01 -0.08 -0.04 2.98 2.69 2yuvA4 TYR 54 HD2 -0.04 0.10 -0.03 -0.04 7.15 7.14 2yuvA4 TYR 54 HE2 0.10 -0.01 -0.07 -0.04 6.85 6.82 2yuvA4 ILE 55 H -0.03 0.54 0.28 -0.55 8.25 8.50 2yuvA4 ILE 55 HA 0.11 0.16 0.79 -0.75 4.18 4.49 2yuvA4 ILE 55 HB 0.25 -0.12 0.15 -0.04 1.89 2.13 2yuvA4 ILE 55 HG12 0.03 0.17 -0.06 -0.04 1.49 1.59 2yuvA4 ILE 55 HG13 -0.05 -0.04 -0.07 -0.04 1.21 1.02 2yuvA4 ILE 55 HG23 0.04 0.01 -0.11 -0.04 0.93 0.82 2yuvA4 ILE 55 HD13 -0.00 0.07 -0.26 -0.04 0.88 0.65 2yuvA4 PHE 56 H 0.31 0.22 0.14 -0.55 8.34 8.46 2yuvA4 PHE 56 HA -0.11 0.31 0.88 -0.75 4.62 4.94 2yuvA4 PHE 56 HB2 -0.02 -0.03 0.17 -0.04 3.15 3.24 2yuvA4 PHE 56 HB3 -0.02 0.03 0.01 -0.04 3.06 3.03 2yuvA4 PHE 56 HD2 -0.06 0.06 -0.06 -0.04 7.28 7.19 2yuvA4 PHE 56 HE2 -0.08 -0.03 -0.18 -0.04 7.38 7.05 2yuvA4 PHE 56 HZ -0.29 0.02 -0.23 -0.04 7.32 6.78 2yuvA4 GLU 57 H 0.05 0.59 0.34 -0.55 8.60 9.03 2yuvA4 GLU 57 HA 0.14 0.20 0.92 -0.75 4.29 4.79 2yuvA4 GLU 57 HB2 0.15 -0.01 -0.03 -0.04 2.09 2.16 2yuvA4 GLU 57 HB3 0.13 -0.01 -0.04 -0.04 1.99 2.03 2yuvA4 GLU 57 HG2 0.11 -0.01 -0.12 -0.04 2.34 2.28 2yuvA4 GLU 57 HG3 0.09 0.02 -0.02 -0.04 2.34 2.39 2yuvA4 HIS 58 H 0.16 0.22 0.14 -0.55 8.41 8.38 2yuvA4 HIS 58 HA 0.10 0.39 0.98 -0.75 4.63 5.34 2yuvA4 HIS 58 HB2 0.10 0.06 -0.13 -0.04 3.26 3.25 2yuvA4 HIS 58 HB3 0.07 -0.02 0.10 -0.04 3.20 3.31 2yuvA4 HIS 58 HD2 0.07 0.13 -0.16 -0.04 6.97 6.97 2yuvA4 HIS 58 HE1 0.03 0.03 -0.01 -0.04 7.75 7.77 2yuvA4 LYS 59 H 0.24 0.73 0.12 -0.55 8.42 8.95 2yuvA4 LYS 59 HA -0.09 0.13 0.90 -0.75 4.32 4.50 2yuvA4 LYS 59 HB2 0.07 0.03 0.12 -0.04 1.87 2.05 2yuvA4 LYS 59 HB3 0.02 0.01 0.06 -0.04 1.79 1.84 2yuvA4 LYS 59 HG2 0.02 0.08 -0.11 -0.04 1.46 1.41 2yuvA4 LYS 59 HG3 0.08 -0.11 -0.40 -0.04 1.46 0.99 2yuvA4 LYS 59 HD2 0.08 -0.01 -0.09 -0.04 1.69 1.62 2yuvA4 LYS 59 HD3 0.04 0.02 -0.04 -0.04 1.68 1.65 2yuvA4 LYS 59 HE2 0.05 -0.02 -0.08 -0.04 2.99 2.90 2yuvA4 LYS 59 HE3 0.05 -0.00 -0.06 -0.04 2.99 2.93 2yuvA4 GLY 60 H -0.29 0.14 -0.03 -0.55 8.43 7.71 2yuvA4 GLY 60 HA2 -0.02 -0.04 0.39 -0.51 4.01 3.83 2yuvA4 GLY 60 HA3 0.01 0.10 0.33 -0.51 4.01 3.93 2yuvA4 CYS 61 H 0.25 0.08 0.06 -0.55 8.50 8.34 2yuvA4 CYS 61 HA 0.16 0.02 0.25 -0.75 4.58 4.26 2yuvA4 CYS 61 HB2 0.07 0.09 -0.10 -0.04 2.97 2.99 2yuvA4 CYS 61 HB3 0.06 0.21 0.19 -0.04 2.97 3.39 2yuvA4 GLN 62 H 0.34 -0.07 -0.71 -0.55 8.47 7.48 2yuvA4 GLN 62 HA 0.15 0.24 0.85 -0.75 4.36 4.85 2yuvA4 GLN 62 HB2 0.11 0.32 -0.14 -0.04 2.15 2.40 2yuvA4 GLN 62 HB3 0.14 -0.16 0.06 -0.04 2.02 2.02 2yuvA4 GLN 62 HG2 0.13 -0.09 -0.20 -0.04 2.40 2.20 2yuvA4 GLN 62 HG3 0.11 0.03 -0.04 -0.04 2.39 2.45 2yuvA4 GLN 62 HE21 0.10 -0.09 -0.06 -0.04 6.97 6.88 2yuvA4 GLN 62 HE22 0.07 -0.05 -0.05 -0.04 7.69 7.62 2yuvA4 ARG 63 H 0.18 0.43 0.16 -0.55 8.46 8.68 2yuvA4 ARG 63 HA 0.20 0.31 1.07 -0.75 4.34 5.17 2yuvA4 ARG 63 HB2 0.32 -0.06 0.09 -0.04 1.90 2.21 2yuvA4 ARG 63 HB3 0.40 0.07 0.01 -0.04 1.80 2.24 2yuvA4 ARG 63 HG2 0.06 -0.13 -0.26 -0.04 1.67 1.29 2yuvA4 ARG 63 HG3 0.12 -0.00 -0.11 -0.04 1.67 1.64 2yuvA4 ARG 63 HD2 0.16 0.01 -0.04 -0.04 3.22 3.30 2yuvA4 ARG 63 HD3 0.03 0.10 -0.01 -0.04 3.22 3.29 2yuvA4 ILE 64 H 0.13 0.51 0.25 -0.55 8.25 8.59 2yuvA4 ILE 64 HA -0.01 0.16 1.00 -0.75 4.18 4.58 2yuvA4 ILE 64 HB 0.08 -0.06 0.00 -0.04 1.89 1.87 2yuvA4 ILE 64 HG12 0.04 0.00 -0.15 -0.04 1.49 1.34 2yuvA4 ILE 64 HG13 0.10 -0.05 -0.40 -0.04 1.21 0.82 2yuvA4 ILE 64 HG23 -0.36 -0.00 -0.16 -0.04 0.93 0.36 2yuvA4 ILE 64 HD13 0.13 -0.00 -0.15 -0.04 0.88 0.83 2yuvA4 LEU 65 H -0.56 0.32 0.23 -0.55 8.37 7.82 2yuvA4 LEU 65 HA -0.71 0.39 0.86 -0.75 4.35 4.14 2yuvA4 LEU 65 HB2 -2.20 0.01 -0.24 -0.04 1.64 -0.83 2yuvA4 LEU 65 HB3 -1.47 -0.01 0.06 -0.04 1.64 0.18 2yuvA4 LEU 65 HG -1.61 -0.06 -0.17 -0.04 1.64 -0.24 2yuvA4 LEU 65 HD13 -0.33 -0.01 -0.48 -0.04 0.93 0.07 2yuvA4 LEU 65 HD23 -1.62 0.02 -0.16 -0.04 0.89 -0.91 2yuvA4 PHE 66 H -0.21 0.29 0.26 -0.55 8.34 8.13 2yuvA4 PHE 66 HA -0.24 0.26 1.02 -0.75 4.62 4.91 2yuvA4 PHE 66 HB2 -0.14 -0.06 0.12 -0.04 3.15 3.03 2yuvA4 PHE 66 HB3 -0.14 0.06 0.02 -0.04 3.06 2.96 2yuvA4 PHE 66 HD2 -0.14 0.20 -0.05 -0.04 7.28 7.24 2yuvA4 PHE 66 HE2 -0.07 -0.01 -0.12 -0.04 7.38 7.14 2yuvA4 PHE 66 HZ -0.04 -0.00 -0.09 -0.04 7.32 7.14 2yuvA4 ILE 67 H -0.06 0.24 0.13 -0.55 8.25 8.01 2yuvA4 ILE 67 HA -0.15 0.46 1.06 -0.75 4.18 4.79 2yuvA4 ILE 67 HB 0.00 -0.13 0.05 -0.04 1.89 1.77 2yuvA4 ILE 67 HG12 0.20 0.06 -0.21 -0.04 1.49 1.50 2yuvA4 ILE 67 HG13 -0.00 -0.10 -0.50 -0.04 1.21 0.57 2yuvA4 ILE 67 HG23 -0.05 0.06 -0.20 -0.04 0.93 0.69 2yuvA4 ILE 67 HD13 0.04 -0.00 -0.17 -0.04 0.88 0.71 2yuvA4 ASN 68 H -0.13 0.43 0.25 -0.55 8.53 8.53 2yuvA4 ASN 68 HA -0.04 0.22 0.83 -0.75 4.76 5.02 2yuvA4 ASN 68 HB2 -0.08 0.02 0.15 -0.04 2.88 2.93 2yuvA4 ASN 68 HB3 -0.05 -0.04 0.11 -0.04 2.79 2.76 2yuvA4 ASN 68 HD21 -0.07 0.19 0.11 -0.04 7.03 7.23 2yuvA4 ASN 68 HD22 -0.06 -0.06 -0.05 -0.04 7.74 7.52 2yuvA4 ASN 69 H -0.03 0.33 0.13 -0.55 8.53 8.41 2yuvA4 ASN 69 HA -0.01 0.02 0.29 -0.75 4.76 4.30 2yuvA4 ASN 69 HB2 -0.05 0.22 -0.13 -0.04 2.88 2.88 2yuvA4 ASN 69 HB3 -0.02 -0.06 0.18 -0.04 2.79 2.85 2yuvA4 ASN 69 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 2yuvA4 ASN 69 HD22 -0.02 -0.00 -0.02 -0.04 7.74 7.65 2yuvA4 CYS 70 H -0.00 0.24 -0.17 -0.55 8.50 8.02 2yuvA4 CYS 70 HA 0.04 0.10 0.29 -0.75 4.58 4.25 2yuvA4 CYS 70 HB2 0.02 -0.10 -0.07 -0.04 2.97 2.79 2yuvA4 CYS 70 HB3 0.05 0.02 -0.20 -0.04 2.97 2.80 2yuvA4 GLN 71 H 0.04 0.22 0.20 -0.55 8.47 8.39 2yuvA4 GLN 71 HA 0.03 0.18 0.91 -0.75 4.36 4.72 2yuvA4 GLN 71 HB2 0.02 0.20 -0.05 -0.04 2.15 2.28 2yuvA4 GLN 71 HB3 0.03 -0.12 -0.03 -0.04 2.02 1.86 2yuvA4 GLN 71 HG2 0.02 0.02 0.02 -0.04 2.40 2.43 2yuvA4 GLN 71 HG3 0.02 -0.21 0.17 -0.04 2.39 2.33 2yuvA4 GLN 71 HE21 0.01 0.03 -0.01 -0.04 6.97 6.95 2yuvA4 GLN 71 HE22 0.01 0.00 -0.01 -0.04 7.69 7.66 2yuvA4 MET 72 H 0.03 0.17 0.13 -0.55 8.47 8.26 2yuvA4 MET 72 HA 0.05 0.18 0.45 -0.75 4.52 4.45 2yuvA4 MET 72 HB2 0.03 -0.09 0.21 -0.04 2.15 2.26 2yuvA4 MET 72 HB3 0.04 0.08 0.04 -0.04 2.03 2.15 2yuvA4 MET 72 HG2 0.04 0.01 0.05 -0.04 2.63 2.69 2yuvA4 MET 72 HG3 0.05 0.21 0.05 -0.04 2.56 2.84 2yuvA4 MET 72 HE3 0.04 -0.04 -0.39 -0.04 2.10 1.67 2yuvA4 THR 73 H 0.03 0.08 0.03 -0.55 8.28 7.87 2yuvA4 THR 73 HA 0.02 0.12 0.34 -0.75 4.39 4.11 2yuvA4 THR 73 HB 0.02 -0.02 0.10 -0.04 4.32 4.38 2yuvA4 THR 73 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.11 2yuvA4 ASP 74 H 0.03 -0.14 -0.96 -0.55 8.40 6.79 2yuvA4 ASP 74 HA 0.03 0.08 0.38 -0.75 4.63 4.36 2yuvA4 ASP 74 HB2 0.05 -0.01 0.12 -0.04 2.71 2.84 2yuvA4 ASP 74 HB3 0.08 0.00 -0.03 -0.04 2.70 2.70 2yuvA4 ASP 75 H 0.05 0.42 -0.07 -0.55 8.40 8.25 2yuvA4 ASP 75 HA 0.10 -0.16 0.38 -0.75 4.63 4.19 2yuvA4 ASP 75 HB2 -0.01 0.20 0.18 -0.04 2.71 3.04 2yuvA4 ASP 75 HB3 0.04 0.00 0.29 -0.04 2.70 2.99 2yuvA4 SER 76 H 0.05 0.05 0.30 -0.55 8.46 8.31 2yuvA4 SER 76 HA -0.11 0.19 0.85 -0.75 4.49 4.67 2yuvA4 SER 76 HB2 -0.13 0.27 -0.11 -0.04 3.95 3.93 2yuvA4 SER 76 HB3 -0.51 -0.08 -0.05 -0.04 3.93 3.25 2yuvA4 GLU 77 H -0.16 0.15 0.17 -0.55 8.60 8.22 2yuvA4 GLU 77 HA -0.05 0.27 1.02 -0.75 4.29 4.77 2yuvA4 GLU 77 HB2 -0.06 -0.00 0.11 -0.04 2.09 2.09 2yuvA4 GLU 77 HB3 -0.06 -0.09 0.23 -0.04 1.99 2.04 2yuvA4 GLU 77 HG2 0.01 -0.06 -0.21 -0.04 2.34 2.03 2yuvA4 GLU 77 HG3 -0.01 0.27 0.02 -0.04 2.34 2.58 2yuvA4 TYR 78 H 0.12 0.26 0.23 -0.55 8.29 8.35 2yuvA4 TYR 78 HA -0.01 0.26 0.85 -0.75 4.56 4.90 2yuvA4 TYR 78 HB2 -0.46 -0.05 0.04 -0.04 3.06 2.55 2yuvA4 TYR 78 HB3 -0.12 0.01 -0.00 -0.04 2.98 2.82 2yuvA4 TYR 78 HD2 -0.18 0.02 -0.06 -0.04 7.15 6.89 2yuvA4 TYR 78 HE2 0.07 -0.02 -0.05 -0.04 6.85 6.81 2yuvA4 TYR 79 H -0.07 0.43 0.33 -0.55 8.29 8.42 2yuvA4 TYR 79 HA -0.15 0.14 1.01 -0.75 4.56 4.81 2yuvA4 TYR 79 HB2 -0.10 0.23 0.08 -0.04 3.06 3.23 2yuvA4 TYR 79 HB3 -0.07 -0.06 -0.15 -0.04 2.98 2.66 2yuvA4 TYR 79 HD2 -0.06 0.10 -0.14 -0.04 7.15 7.01 2yuvA4 TYR 79 HE2 -0.19 -0.15 -0.11 -0.04 6.85 6.37 2yuvA4 VAL 80 H -0.30 0.22 0.22 -0.55 8.24 7.83 2yuvA4 VAL 80 HA -0.39 0.41 1.05 -0.75 4.13 4.45 2yuvA4 VAL 80 HB -1.32 -0.03 -0.07 -0.04 2.12 0.66 2yuvA4 VAL 80 HG13 -0.69 -0.03 -0.07 -0.04 0.97 0.15 2yuvA4 VAL 80 HG23 -0.51 0.04 -0.14 -0.04 0.95 0.30 2yuvA4 THR 81 H -0.02 0.29 0.31 -0.55 8.28 8.31 2yuvA4 THR 81 HA 0.24 0.20 1.07 -0.75 4.39 5.15 2yuvA4 THR 81 HB 0.10 0.05 -0.06 -0.04 4.32 4.38 2yuvA4 THR 81 HG23 0.13 0.04 -0.22 -0.04 1.22 1.12 2yuvA4 ALA 82 H 0.24 0.68 0.17 -0.55 8.40 8.94 2yuvA4 ALA 82 HA -0.12 0.35 0.82 -0.75 4.34 4.64 2yuvA4 ALA 82 HB3 -1.04 -0.03 -0.09 -0.04 1.41 0.21 2yuvA4 GLY 83 H -0.07 0.20 0.11 -0.55 8.43 8.12 2yuvA4 GLY 83 HA2 -0.05 0.05 0.37 -0.51 4.01 3.88 2yuvA4 GLY 83 HA3 -0.09 0.00 0.58 -0.51 4.01 3.99 2yuvA4 ASP 84 H -0.04 0.13 0.23 -0.55 8.40 8.16 2yuvA4 ASP 84 HA -0.00 0.24 0.84 -0.75 4.63 4.95 2yuvA4 ASP 84 HB2 -0.01 -0.02 -0.00 -0.04 2.71 2.63 2yuvA4 ASP 84 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.67 2yuvA4 GLU 85 H 0.01 0.32 -0.09 -0.55 8.60 8.29 2yuvA4 GLU 85 HA 0.07 0.26 0.91 -0.75 4.29 4.78 2yuvA4 GLU 85 HB2 0.10 -0.08 0.11 -0.04 2.09 2.18 2yuvA4 GLU 85 HB3 0.22 0.04 0.09 -0.04 1.99 2.31 2yuvA4 GLU 85 HG2 0.03 -0.05 -0.42 -0.04 2.34 1.85 2yuvA4 GLU 85 HG3 0.06 -0.19 -0.02 -0.04 2.34 2.15 2yuvA4 LYS 86 H 0.10 0.29 0.21 -0.55 8.42 8.47 2yuvA4 LYS 86 HA 0.15 0.10 0.67 -0.75 4.32 4.48 2yuvA4 LYS 86 HB2 0.09 0.22 0.13 -0.04 1.87 2.27 2yuvA4 LYS 86 HB3 0.11 -0.02 -0.33 -0.04 1.79 1.51 2yuvA4 LYS 86 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.29 2yuvA4 LYS 86 HG3 -0.01 0.03 -0.39 -0.04 1.46 1.05 2yuvA4 LYS 86 HD2 0.05 0.03 -0.17 -0.04 1.69 1.56 2yuvA4 LYS 86 HD3 -0.00 -0.01 -0.16 -0.04 1.68 1.47 2yuvA4 LYS 86 HE2 -0.07 -0.01 -0.10 -0.04 2.99 2.77 2yuvA4 LYS 86 HE3 -0.12 -0.00 -0.15 -0.04 2.99 2.67 2yuvA4 CYS 87 H -0.25 0.46 0.33 -0.55 8.50 8.50 2yuvA4 CYS 87 HA -0.09 0.21 0.88 -0.75 4.58 4.83 2yuvA4 CYS 87 HB2 -0.30 -0.05 -0.09 -0.04 2.97 2.49 2yuvA4 CYS 87 HB3 -0.28 -0.06 0.05 -0.04 2.97 2.64 2yuvA4 SER 88 H -0.05 0.26 0.26 -0.55 8.46 8.37 2yuvA4 SER 88 HA 0.01 0.23 1.04 -0.75 4.49 5.01 2yuvA4 SER 88 HB2 0.01 0.05 -0.01 -0.04 3.95 3.96 2yuvA4 SER 88 HB3 -0.00 -0.00 -0.16 -0.04 3.93 3.72 2yuvA4 THR 89 H 0.02 0.66 0.35 -0.55 8.28 8.76 2yuvA4 THR 89 HA 0.09 0.24 0.78 -0.75 4.39 4.74 2yuvA4 THR 89 HB 0.14 0.11 -0.15 -0.04 4.32 4.39 2yuvA4 THR 89 HG23 -0.22 0.03 -0.05 -0.04 1.22 0.95 2yuvA4 GLU 90 H 0.18 0.27 0.03 -0.55 8.60 8.53 2yuvA4 GLU 90 HA -0.01 0.18 1.01 -0.75 4.29 4.71 2yuvA4 GLU 90 HB2 0.06 0.09 0.17 -0.04 2.09 2.36 2yuvA4 GLU 90 HB3 -0.35 0.03 -0.04 -0.04 1.99 1.59 2yuvA4 GLU 90 HG2 -0.05 0.02 -0.08 -0.04 2.34 2.19 2yuvA4 GLU 90 HG3 0.03 -0.01 -0.24 -0.04 2.34 2.07 2yuvA4 LEU 91 H 0.00 0.35 0.16 -0.55 8.37 8.33 2yuvA4 LEU 91 HA 0.25 0.05 0.83 -0.75 4.35 4.73 2yuvA4 LEU 91 HB2 0.40 0.00 0.00 -0.04 1.64 2.00 2yuvA4 LEU 91 HB3 0.26 0.04 0.21 -0.04 1.64 2.10 2yuvA4 LEU 91 HG 0.24 0.01 -0.12 -0.04 1.64 1.73 2yuvA4 LEU 91 HD13 0.12 -0.03 -0.36 -0.04 0.93 0.61 2yuvA4 LEU 91 HD23 0.18 -0.03 -0.22 -0.04 0.89 0.78 2yuvA4 PHE 92 H 0.27 0.43 0.10 -0.55 8.34 8.59 2yuvA4 PHE 92 HA 0.09 0.18 0.93 -0.75 4.62 5.07 2yuvA4 PHE 92 HB2 0.09 0.30 0.33 -0.04 3.15 3.83 2yuvA4 PHE 92 HB3 0.06 -0.07 0.06 -0.04 3.06 3.07 2yuvA4 PHE 92 HD2 0.08 0.04 -0.02 -0.04 7.28 7.34 2yuvA4 PHE 92 HE2 0.06 0.01 -0.03 -0.04 7.38 7.38 2yuvA4 PHE 92 HZ 0.05 0.00 -0.04 -0.04 7.32 7.28 2yuvA4 VAL 93 H 0.13 0.27 -0.00 -0.55 8.24 8.09 2yuvA4 VAL 93 HA 0.11 0.23 0.81 -0.75 4.13 4.53 2yuvA4 VAL 93 HB 0.09 -0.06 -0.22 -0.04 2.12 1.90 2yuvA4 VAL 93 HG13 0.07 -0.04 -0.26 -0.04 0.97 0.70 2yuvA4 VAL 93 HG23 0.05 0.01 -0.51 -0.04 0.95 0.46 2yuvA4 ARG 94 H 0.08 0.40 0.23 -0.55 8.46 8.62 2yuvA4 ARG 94 HA 0.07 0.13 0.66 -0.75 4.34 4.45 2yuvA4 ARG 94 HB2 0.04 0.00 0.02 -0.04 1.90 1.92 2yuvA4 ARG 94 HB3 0.04 -0.10 0.11 -0.04 1.80 1.81 2yuvA4 ARG 94 HG2 0.08 0.02 -0.14 -0.04 1.67 1.58 2yuvA4 ARG 94 HG3 0.06 0.09 0.03 -0.04 1.67 1.81 2yuvA4 ARG 94 HD2 0.02 0.04 -0.03 -0.04 3.22 3.20 2yuvA4 ARG 94 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 2yuvA4 SER 95 H 0.04 0.05 0.19 -0.55 8.46 8.19 2yuvA4 SER 95 HA 0.03 0.16 0.95 -0.75 4.49 4.87 2yuvA4 SER 95 HB2 0.03 -0.03 0.06 -0.04 3.95 3.96 2yuvA4 SER 95 HB3 0.03 -0.06 0.15 -0.04 3.93 4.01 2yuvA4 GLY 96 H 0.02 -0.08 0.13 -0.55 8.43 7.95 2yuvA4 GLY 96 HA2 0.01 0.02 0.43 -0.51 4.01 3.96 2yuvA4 GLY 96 HA3 0.01 0.25 0.73 -0.51 4.01 4.50 2yuvA4 PRO 97 HA 0.01 0.08 0.42 -0.51 4.44 4.44 2yuvA4 PRO 97 HB2 0.01 0.05 0.06 -0.04 2.28 2.35 2yuvA4 PRO 97 HB3 0.01 0.01 0.13 -0.04 2.02 2.12 2yuvA4 PRO 97 HG2 0.00 0.06 0.02 -0.04 2.03 2.07 2yuvA4 PRO 97 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2yuvA4 PRO 97 HD2 0.01 0.12 0.23 -0.04 3.68 4.00 2yuvA4 PRO 97 HD3 0.01 0.08 0.19 -0.04 3.65 3.89 2yuvA4 SER 98 H 0.01 0.09 -0.52 -0.55 8.46 7.49 2yuvA4 SER 98 HA 0.01 0.17 0.66 -0.75 4.49 4.57 2yuvA4 SER 98 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 2yuvA4 SER 98 HB3 0.00 0.05 -0.21 -0.04 3.93 3.73 2yuvA4 SER 99 H 0.00 0.22 0.06 -0.55 8.46 8.20 2yuvA4 SER 99 HA 0.00 0.05 0.58 -0.75 4.49 4.38 2yuvA4 SER 99 HB2 0.01 0.18 -0.22 -0.04 3.95 3.88 2yuvA4 SER 99 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 2yuvA4 GLY 100 H 0.00 0.15 0.02 -0.55 8.43 8.06 2yuvA4 GLY 100 HA2 0.00 0.10 0.18 -0.51 4.01 3.79 2yuvA4 GLY 100 HA3 0.00 0.13 0.31 -0.51 4.01 3.94