============================================================================= 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 -7.034 -0.770 -5.292 -99.200 -91.000 TYR 18 0.840 5.661 4.602 -4.349 -99.200 -91.000 PHE 28 1.000 5.076 2.048 -0.735 -99.200 -91.000 TRP 41 1.040 -1.979 -1.400 2.590 -99.200 -91.000 TRP6 41 1.020 -0.741 0.032 1.183 -99.200 -91.000 TYR 42 0.840 -2.311 -9.625 1.092 -99.200 -91.000 TYR 54 0.840 4.887 -2.938 7.819 -99.200 -91.000 PHE 56 1.000 -1.513 -0.956 7.651 -99.200 -91.000 HIS 58 0.900 -10.412 5.621 8.502 -99.200 -91.000 PHE 66 1.000 2.842 7.941 5.739 -99.200 -91.000 TYR 78 0.840 6.373 -2.995 -0.017 -99.200 -91.000 TYR 79 0.840 -0.085 -8.806 -3.159 -99.200 -91.000 PHE 92 1.000 13.830 -0.158 -7.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuvA12 GLY 1 HA2 -0.00 -0.03 0.16 -0.51 4.01 3.62 2yuvA12 GLY 1 HA3 -0.01 -0.05 0.16 -0.51 4.01 3.60 2yuvA12 SER 2 H -0.01 0.21 0.13 -0.55 8.46 8.25 2yuvA12 SER 2 HA -0.01 0.06 0.48 -0.75 4.49 4.27 2yuvA12 SER 2 HB2 -0.00 0.19 -0.21 -0.04 3.95 3.89 2yuvA12 SER 2 HB3 -0.00 -0.05 -0.10 -0.04 3.93 3.74 2yuvA12 SER 3 H -0.01 0.17 0.16 -0.55 8.46 8.23 2yuvA12 SER 3 HA -0.01 0.23 0.93 -0.75 4.49 4.89 2yuvA12 SER 3 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.87 2yuvA12 SER 3 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.86 2yuvA12 GLY 4 H -0.01 0.16 0.07 -0.55 8.43 8.11 2yuvA12 GLY 4 HA2 -0.01 0.23 0.88 -0.51 4.01 4.60 2yuvA12 GLY 4 HA3 -0.01 0.03 0.36 -0.51 4.01 3.88 2yuvA12 SER 5 H -0.01 0.32 0.03 -0.55 8.46 8.26 2yuvA12 SER 5 HA -0.01 0.18 0.93 -0.75 4.49 4.84 2yuvA12 SER 5 HB2 -0.01 0.06 -0.05 -0.04 3.95 3.90 2yuvA12 SER 5 HB3 -0.01 -0.08 -0.08 -0.04 3.93 3.71 2yuvA12 SER 6 H -0.01 0.02 0.14 -0.55 8.46 8.07 2yuvA12 SER 6 HA -0.00 0.27 0.93 -0.75 4.49 4.93 2yuvA12 SER 6 HB2 0.00 -0.09 0.11 -0.04 3.95 3.93 2yuvA12 SER 6 HB3 0.00 0.06 -0.01 -0.04 3.93 3.95 2yuvA12 GLY 7 H -0.00 -0.05 0.13 -0.55 8.43 7.97 2yuvA12 GLY 7 HA2 0.00 0.06 0.26 -0.51 4.01 3.82 2yuvA12 GLY 7 HA3 0.01 0.17 0.53 -0.51 4.01 4.21 2yuvA12 ALA 8 H -0.00 0.06 0.06 -0.55 8.40 7.97 2yuvA12 ALA 8 HA 0.03 0.12 0.64 -0.75 4.34 4.38 2yuvA12 ALA 8 HB3 0.02 0.06 -0.04 -0.04 1.41 1.41 2yuvA12 ALA 9 H 0.02 0.15 0.10 -0.55 8.40 8.13 2yuvA12 ALA 9 HA -0.10 0.17 0.94 -0.75 4.34 4.60 2yuvA12 ALA 9 HB3 -0.18 0.02 0.07 -0.04 1.41 1.28 2yuvA12 PHE 10 H 0.12 0.01 0.07 -0.55 8.34 7.99 2yuvA12 PHE 10 HA -0.01 0.41 1.01 -0.75 4.62 5.28 2yuvA12 PHE 10 HB2 -0.01 -0.05 0.10 -0.04 3.15 3.15 2yuvA12 PHE 10 HB3 -0.01 0.01 -0.12 -0.04 3.06 2.89 2yuvA12 PHE 10 HD2 -0.03 0.04 -0.07 -0.04 7.28 7.18 2yuvA12 PHE 10 HE2 -0.09 0.06 -0.15 -0.04 7.38 7.16 2yuvA12 PHE 10 HZ -0.14 -0.05 -0.51 -0.04 7.32 6.58 2yuvA12 ALA 11 H 0.06 0.22 -0.27 -0.55 8.40 7.87 2yuvA12 ALA 11 HA 0.06 0.07 0.29 -0.75 4.34 4.01 2yuvA12 ALA 11 HB3 0.04 0.01 -0.17 -0.04 1.41 1.25 2yuvA12 LYS 12 H 0.15 0.10 -0.33 -0.55 8.42 7.79 2yuvA12 LYS 12 HA 0.06 0.14 0.69 -0.75 4.32 4.46 2yuvA12 LYS 12 HB2 0.07 0.03 -0.27 -0.04 1.87 1.65 2yuvA12 LYS 12 HB3 0.09 -0.09 0.02 -0.04 1.79 1.77 2yuvA12 LYS 12 HG2 0.06 -0.04 -0.08 -0.04 1.46 1.36 2yuvA12 LYS 12 HG3 0.06 0.21 -0.14 -0.04 1.46 1.55 2yuvA12 LYS 12 HD2 0.04 -0.01 0.10 -0.04 1.69 1.79 2yuvA12 LYS 12 HD3 0.04 0.02 0.04 -0.04 1.68 1.75 2yuvA12 LYS 12 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 2yuvA12 LYS 12 HE3 0.04 0.03 -0.02 -0.04 2.99 3.00 2yuvA12 ILE 13 H 0.04 0.15 0.06 -0.55 8.25 7.95 2yuvA12 ILE 13 HA -0.12 0.04 0.64 -0.75 4.18 3.99 2yuvA12 ILE 13 HB -0.11 -0.07 0.16 -0.04 1.89 1.83 2yuvA12 ILE 13 HG12 0.01 -0.06 0.06 -0.04 1.49 1.46 2yuvA12 ILE 13 HG13 0.01 0.20 -0.23 -0.04 1.21 1.15 2yuvA12 ILE 13 HG23 -0.05 -0.00 -0.01 -0.04 0.93 0.83 2yuvA12 ILE 13 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 2yuvA12 LEU 14 H -0.08 0.01 0.13 -0.55 8.37 7.87 2yuvA12 LEU 14 HA 0.17 0.18 0.57 -0.75 4.35 4.51 2yuvA12 LEU 14 HB2 0.05 0.05 -0.01 -0.04 1.64 1.69 2yuvA12 LEU 14 HB3 0.33 -0.09 0.16 -0.04 1.64 2.00 2yuvA12 LEU 14 HG 0.06 0.24 -0.03 -0.04 1.64 1.87 2yuvA12 LEU 14 HD13 -0.27 -0.04 -0.06 -0.04 0.93 0.52 2yuvA12 LEU 14 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.79 2yuvA12 ASP 15 H 0.44 0.06 0.16 -0.55 8.40 8.51 2yuvA12 ASP 15 HA 0.03 0.19 0.60 -0.75 4.63 4.69 2yuvA12 ASP 15 HB2 -0.67 -0.04 0.11 -0.04 2.71 2.07 2yuvA12 ASP 15 HB3 -0.20 -0.01 0.08 -0.04 2.70 2.54 2yuvA12 PRO 16 HA 0.08 0.12 0.49 -0.51 4.44 4.63 2yuvA12 PRO 16 HB2 0.06 0.02 0.07 -0.04 2.28 2.39 2yuvA12 PRO 16 HB3 0.04 0.03 0.16 -0.04 2.02 2.21 2yuvA12 PRO 16 HG2 0.02 0.06 0.08 -0.04 2.03 2.16 2yuvA12 PRO 16 HG3 0.02 0.04 0.11 -0.04 2.03 2.15 2yuvA12 PRO 16 HD2 -0.02 0.10 0.27 -0.04 3.68 3.98 2yuvA12 PRO 16 HD3 0.02 0.18 0.24 -0.04 3.65 4.04 2yuvA12 ALA 17 H 0.08 0.10 -0.35 -0.55 8.40 7.68 2yuvA12 ALA 17 HA 0.34 0.12 0.58 -0.75 4.34 4.63 2yuvA12 ALA 17 HB3 0.26 0.03 -0.01 -0.04 1.41 1.64 2yuvA12 TYR 18 H 0.51 0.71 0.38 -0.55 8.29 9.35 2yuvA12 TYR 18 HA 0.13 0.20 0.96 -0.75 4.56 5.10 2yuvA12 TYR 18 HB2 0.28 -0.02 0.10 -0.04 3.06 3.39 2yuvA12 TYR 18 HB3 0.08 -0.04 0.09 -0.04 2.98 3.06 2yuvA12 TYR 18 HD2 0.09 -0.05 -0.03 -0.04 7.15 7.12 2yuvA12 TYR 18 HE2 0.11 0.09 0.13 -0.04 6.85 7.14 2yuvA12 GLN 19 H 0.18 0.21 0.18 -0.55 8.47 8.50 2yuvA12 GLN 19 HA 0.20 0.35 0.88 -0.75 4.36 5.04 2yuvA12 GLN 19 HB2 0.06 -0.04 0.09 -0.04 2.15 2.22 2yuvA12 GLN 19 HB3 0.07 0.02 0.05 -0.04 2.02 2.12 2yuvA12 GLN 19 HG2 0.02 -0.03 -0.07 -0.04 2.40 2.28 2yuvA12 GLN 19 HG3 0.16 0.22 -0.07 -0.04 2.39 2.66 2yuvA12 GLN 19 HE21 0.19 0.11 -0.38 -0.04 6.97 6.84 2yuvA12 GLN 19 HE22 0.07 0.27 -0.46 -0.04 7.69 7.53 2yuvA12 VAL 20 H 0.12 0.48 0.24 -0.55 8.24 8.53 2yuvA12 VAL 20 HA 0.04 0.19 0.80 -0.75 4.13 4.41 2yuvA12 VAL 20 HB 0.03 -0.03 -0.25 -0.04 2.12 1.82 2yuvA12 VAL 20 HG13 0.04 -0.02 -0.28 -0.04 0.97 0.68 2yuvA12 VAL 20 HG23 -0.00 0.07 -0.06 -0.04 0.95 0.92 2yuvA12 ASP 21 H 0.02 0.13 0.16 -0.55 8.40 8.16 2yuvA12 ASP 21 HA 0.03 0.06 0.65 -0.75 4.63 4.62 2yuvA12 ASP 21 HB2 0.00 0.00 0.11 -0.04 2.71 2.79 2yuvA12 ASP 21 HB3 0.01 0.07 0.02 -0.04 2.70 2.76 2yuvA12 LYS 22 H 0.02 0.08 0.11 -0.55 8.42 8.08 2yuvA12 LYS 22 HA 0.02 0.17 0.42 -0.75 4.32 4.18 2yuvA12 LYS 22 HB2 0.02 0.10 0.44 -0.04 1.87 2.38 2yuvA12 LYS 22 HB3 0.01 0.08 0.10 -0.04 1.79 1.95 2yuvA12 LYS 22 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 2yuvA12 LYS 22 HG3 0.02 -0.14 0.17 -0.04 1.46 1.47 2yuvA12 LYS 22 HD2 0.01 0.22 0.01 -0.04 1.69 1.88 2yuvA12 LYS 22 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 2yuvA12 LYS 22 HE2 0.02 -0.08 0.13 -0.04 2.99 3.02 2yuvA12 LYS 22 HE3 0.01 0.05 0.04 -0.04 2.99 3.05 2yuvA12 GLY 23 H 0.01 0.26 0.04 -0.55 8.43 8.20 2yuvA12 GLY 23 HA2 -0.01 -0.16 0.11 -0.51 4.01 3.44 2yuvA12 GLY 23 HA3 -0.01 0.01 0.31 -0.51 4.01 3.82 2yuvA12 GLY 24 H -0.00 0.15 -0.43 -0.55 8.43 7.60 2yuvA12 GLY 24 HA2 -0.02 0.19 0.87 -0.51 4.01 4.54 2yuvA12 GLY 24 HA3 -0.01 0.04 0.40 -0.51 4.01 3.92 2yuvA12 ARG 25 H -0.03 0.19 0.16 -0.55 8.46 8.23 2yuvA12 ARG 25 HA -0.05 0.37 0.87 -0.75 4.34 4.78 2yuvA12 ARG 25 HB2 -0.07 -0.01 -0.19 -0.04 1.90 1.60 2yuvA12 ARG 25 HB3 -0.07 -0.02 0.07 -0.04 1.80 1.74 2yuvA12 ARG 25 HG2 0.00 0.11 -0.11 -0.04 1.67 1.63 2yuvA12 ARG 25 HG3 -0.06 -0.00 -0.19 -0.04 1.67 1.37 2yuvA12 ARG 25 HD2 -0.26 -0.00 -0.09 -0.04 3.22 2.83 2yuvA12 ARG 25 HD3 -0.17 -0.02 -0.07 -0.04 3.22 2.93 2yuvA12 VAL 26 H -0.09 0.35 0.20 -0.55 8.24 8.15 2yuvA12 VAL 26 HA -0.13 0.16 0.75 -0.75 4.13 4.16 2yuvA12 VAL 26 HB -0.75 0.01 0.01 -0.04 2.12 1.35 2yuvA12 VAL 26 HG13 -0.06 -0.02 -0.18 -0.04 0.97 0.67 2yuvA12 VAL 26 HG23 -0.30 0.04 -0.06 -0.04 0.95 0.60 2yuvA12 ARG 27 H -0.35 0.16 0.17 -0.55 8.46 7.88 2yuvA12 ARG 27 HA -0.30 0.25 1.02 -0.75 4.34 4.56 2yuvA12 ARG 27 HB2 0.12 0.04 -0.06 -0.04 1.90 1.96 2yuvA12 ARG 27 HB3 0.03 -0.02 0.14 -0.04 1.80 1.91 2yuvA12 ARG 27 HG2 -0.04 -0.04 -0.26 -0.04 1.67 1.30 2yuvA12 ARG 27 HG3 0.03 0.02 -0.04 -0.04 1.67 1.64 2yuvA12 ARG 27 HD2 0.11 0.01 -0.07 -0.04 3.22 3.23 2yuvA12 ARG 27 HD3 0.13 0.01 -0.03 -0.04 3.22 3.29 2yuvA12 PHE 28 H -0.48 0.52 0.22 -0.55 8.34 8.04 2yuvA12 PHE 28 HA -0.08 0.12 0.92 -0.75 4.62 4.83 2yuvA12 PHE 28 HB2 -0.48 0.06 0.10 -0.04 3.15 2.79 2yuvA12 PHE 28 HB3 0.25 -0.01 -0.05 -0.04 3.06 3.22 2yuvA12 PHE 28 HD2 -0.63 0.02 -0.04 -0.04 7.28 6.59 2yuvA12 PHE 28 HE2 -1.45 -0.01 -0.12 -0.04 7.38 5.76 2yuvA12 PHE 28 HZ -0.36 -0.05 -0.14 -0.04 7.32 6.73 2yuvA12 VAL 29 H 0.24 0.21 0.13 -0.55 8.24 8.26 2yuvA12 VAL 29 HA 0.21 0.42 1.15 -0.75 4.13 5.16 2yuvA12 VAL 29 HB 0.01 -0.06 -0.08 -0.04 2.12 1.95 2yuvA12 VAL 29 HG13 0.10 -0.01 -0.08 -0.04 0.97 0.94 2yuvA12 VAL 29 HG23 0.10 0.02 -0.20 -0.04 0.95 0.82 2yuvA12 VAL 30 H 0.20 0.50 0.29 -0.55 8.24 8.68 2yuvA12 VAL 30 HA 0.11 0.31 0.77 -0.75 4.13 4.56 2yuvA12 VAL 30 HB 0.22 0.02 0.08 -0.04 2.12 2.40 2yuvA12 VAL 30 HG13 -0.16 0.04 -0.18 -0.04 0.97 0.62 2yuvA12 VAL 30 HG23 0.15 0.01 -0.12 -0.04 0.95 0.94 2yuvA12 GLU 31 H 0.21 0.44 0.29 -0.55 8.60 8.99 2yuvA12 GLU 31 HA 0.10 0.44 1.10 -0.75 4.29 5.17 2yuvA12 GLU 31 HB2 0.09 0.05 -0.07 -0.04 2.09 2.12 2yuvA12 GLU 31 HB3 0.10 -0.33 -0.01 -0.04 1.99 1.70 2yuvA12 GLU 31 HG2 0.05 -0.08 -0.03 -0.04 2.34 2.25 2yuvA12 GLU 31 HG3 0.06 0.35 0.20 -0.04 2.34 2.92 2yuvA12 LEU 32 H 0.03 0.59 0.23 -0.55 8.37 8.68 2yuvA12 LEU 32 HA -0.13 0.28 1.15 -0.75 4.35 4.90 2yuvA12 LEU 32 HB2 -0.05 -0.05 -0.05 -0.04 1.64 1.45 2yuvA12 LEU 32 HB3 -0.16 0.07 0.06 -0.04 1.64 1.57 2yuvA12 LEU 32 HG -0.01 -0.13 -0.63 -0.04 1.64 0.84 2yuvA12 LEU 32 HD13 -0.01 0.00 -0.24 -0.04 0.93 0.64 2yuvA12 LEU 32 HD23 -0.39 0.02 -0.20 -0.04 0.89 0.28 2yuvA12 ALA 33 H -0.07 0.51 0.12 -0.55 8.40 8.42 2yuvA12 ALA 33 HA -0.01 0.05 0.35 -0.75 4.34 3.98 2yuvA12 ALA 33 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 2yuvA12 ASP 34 H -0.06 0.11 -0.43 -0.55 8.40 7.47 2yuvA12 ASP 34 HA -0.02 0.21 0.64 -0.75 4.63 4.72 2yuvA12 ASP 34 HB2 -0.04 -0.07 -0.02 -0.04 2.71 2.54 2yuvA12 ASP 34 HB3 -0.02 -0.12 0.06 -0.04 2.70 2.57 2yuvA12 PRO 35 HA -0.02 0.11 0.41 -0.51 4.44 4.43 2yuvA12 PRO 35 HB2 -0.01 0.08 0.01 -0.04 2.28 2.31 2yuvA12 PRO 35 HB3 0.00 -0.06 0.12 -0.04 2.02 2.04 2yuvA12 PRO 35 HG2 -0.01 0.05 0.05 -0.04 2.03 2.07 2yuvA12 PRO 35 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2yuvA12 PRO 35 HD2 -0.01 0.11 0.25 -0.04 3.68 3.98 2yuvA12 PRO 35 HD3 -0.00 0.19 0.16 -0.04 3.65 3.96 2yuvA12 LYS 36 H -0.03 0.01 -0.35 -0.55 8.42 7.50 2yuvA12 LYS 36 HA -0.02 0.06 0.33 -0.75 4.32 3.94 2yuvA12 LYS 36 HB2 -0.03 -0.06 -0.01 -0.04 1.87 1.73 2yuvA12 LYS 36 HB3 -0.02 0.02 -0.03 -0.04 1.79 1.72 2yuvA12 LYS 36 HG2 -0.02 0.04 0.02 -0.04 1.46 1.46 2yuvA12 LYS 36 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 2yuvA12 LYS 36 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.63 2yuvA12 LYS 36 HD3 -0.01 0.02 0.01 -0.04 1.68 1.65 2yuvA12 LYS 36 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 2yuvA12 LYS 36 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.88 2yuvA12 LEU 37 H -0.05 0.08 -0.34 -0.55 8.37 7.52 2yuvA12 LEU 37 HA -0.05 0.02 0.44 -0.75 4.35 4.01 2yuvA12 LEU 37 HB2 -0.13 0.10 -0.03 -0.04 1.64 1.55 2yuvA12 LEU 37 HB3 -0.11 -0.08 0.01 -0.04 1.64 1.42 2yuvA12 LEU 37 HG -0.07 -0.04 0.00 -0.04 1.64 1.48 2yuvA12 LEU 37 HD13 -0.14 -0.01 -0.01 -0.04 0.93 0.73 2yuvA12 LEU 37 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 2yuvA12 GLU 38 H -0.05 -0.01 0.19 -0.55 8.60 8.18 2yuvA12 GLU 38 HA -0.02 0.25 0.85 -0.75 4.29 4.60 2yuvA12 GLU 38 HB2 -0.02 0.02 0.07 -0.04 2.09 2.12 2yuvA12 GLU 38 HB3 -0.00 -0.01 -0.00 -0.04 1.99 1.93 2yuvA12 GLU 38 HG2 0.00 0.09 0.11 -0.04 2.34 2.51 2yuvA12 GLU 38 HG3 -0.01 0.04 0.12 -0.04 2.34 2.45 2yuvA12 VAL 39 H 0.02 0.19 0.19 -0.55 8.24 8.09 2yuvA12 VAL 39 HA -0.00 0.42 1.00 -0.75 4.13 4.80 2yuvA12 VAL 39 HB 0.02 -0.04 -0.06 -0.04 2.12 1.99 2yuvA12 VAL 39 HG13 0.02 0.05 -0.30 -0.04 0.97 0.70 2yuvA12 VAL 39 HG23 0.18 -0.00 -0.08 -0.04 0.95 1.01 2yuvA12 LYS 40 H -0.07 0.24 0.19 -0.55 8.42 8.23 2yuvA12 LYS 40 HA 0.02 0.12 0.74 -0.75 4.32 4.44 2yuvA12 LYS 40 HB2 0.19 -0.05 0.07 -0.04 1.87 2.03 2yuvA12 LYS 40 HB3 -0.17 0.03 -0.02 -0.04 1.79 1.59 2yuvA12 LYS 40 HG2 -0.01 0.06 0.03 -0.04 1.46 1.51 2yuvA12 LYS 40 HG3 0.04 -0.05 -0.71 -0.04 1.46 0.70 2yuvA12 LYS 40 HD2 0.11 -0.02 -0.13 -0.04 1.69 1.61 2yuvA12 LYS 40 HD3 0.23 -0.02 -0.07 -0.04 1.68 1.78 2yuvA12 LYS 40 HE2 0.08 -0.01 -0.04 -0.04 2.99 2.97 2yuvA12 LYS 40 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 2yuvA12 TRP 41 H 0.19 0.20 0.13 -0.55 7.97 7.95 2yuvA12 TRP 41 HA -0.15 0.14 0.79 -0.75 4.62 4.65 2yuvA12 TRP 41 HB2 0.01 0.02 0.07 -0.04 3.23 3.29 2yuvA12 TRP 41 HB3 -0.12 0.03 -0.08 -0.04 3.23 3.02 2yuvA12 TRP 41 HD1 0.25 -0.00 -0.13 -0.04 7.22 7.30 2yuvA12 TRP 41 HE1 0.10 0.00 -0.22 -0.04 10.20 10.04 2yuvA12 TRP 41 HE3 -0.21 -0.00 -0.15 -0.04 7.59 7.19 2yuvA12 TRP 41 HZ2 -0.04 0.11 -0.29 -0.04 7.44 7.18 2yuvA12 TRP 41 HZ3 -0.41 -0.03 -0.16 -0.04 7.13 6.48 2yuvA12 TRP 41 HH2 -0.06 -0.04 -0.47 -0.04 7.19 6.57 2yuvA12 TYR 42 H -0.16 0.31 0.24 -0.55 8.29 8.13 2yuvA12 TYR 42 HA -0.10 0.30 0.95 -0.75 4.56 4.95 2yuvA12 TYR 42 HB2 -1.89 0.13 0.11 -0.04 3.06 1.36 2yuvA12 TYR 42 HB3 -0.22 -0.18 -0.11 -0.04 2.98 2.43 2yuvA12 TYR 42 HD2 -0.29 0.06 -0.37 -0.04 7.15 6.51 2yuvA12 TYR 42 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 2yuvA12 LYS 43 H 0.07 0.81 0.19 -0.55 8.42 8.94 2yuvA12 LYS 43 HA -0.13 0.27 1.04 -0.75 4.32 4.75 2yuvA12 LYS 43 HB2 0.13 -0.04 -0.13 -0.04 1.87 1.79 2yuvA12 LYS 43 HB3 0.03 0.04 0.10 -0.04 1.79 1.92 2yuvA12 LYS 43 HG2 -0.14 0.03 -0.27 -0.04 1.46 1.04 2yuvA12 LYS 43 HG3 -0.41 -0.01 -0.11 -0.04 1.46 0.89 2yuvA12 LYS 43 HD2 0.21 -0.05 -0.07 -0.04 1.69 1.75 2yuvA12 LYS 43 HD3 0.06 -0.00 -0.05 -0.04 1.68 1.65 2yuvA12 LYS 43 HE2 0.01 0.05 -0.05 -0.04 2.99 2.96 2yuvA12 LYS 43 HE3 0.11 0.03 -0.04 -0.04 2.99 3.05 2yuvA12 ASN 44 H -0.01 0.53 0.21 -0.55 8.53 8.71 2yuvA12 ASN 44 HA -0.01 0.02 0.37 -0.75 4.76 4.38 2yuvA12 ASN 44 HB2 -0.06 -0.05 -0.17 -0.04 2.88 2.56 2yuvA12 ASN 44 HB3 0.00 0.20 0.30 -0.04 2.79 3.25 2yuvA12 ASN 44 HD21 -0.06 -0.09 0.12 -0.04 7.03 6.96 2yuvA12 ASN 44 HD22 -0.03 0.00 0.06 -0.04 7.74 7.74 2yuvA12 GLY 45 H 0.28 0.04 -0.17 -0.55 8.43 8.04 2yuvA12 GLY 45 HA2 0.21 -0.01 0.20 -0.51 4.01 3.90 2yuvA12 GLY 45 HA3 0.06 0.12 0.45 -0.51 4.01 4.13 2yuvA12 GLN 46 H 0.21 -0.04 -0.35 -0.55 8.47 7.74 2yuvA12 GLN 46 HA 0.16 0.12 0.72 -0.75 4.36 4.60 2yuvA12 GLN 46 HB2 0.07 0.14 -0.04 -0.04 2.15 2.28 2yuvA12 GLN 46 HB3 0.06 0.02 -0.02 -0.04 2.02 2.04 2yuvA12 GLN 46 HG2 0.07 0.12 -0.87 -0.04 2.40 1.68 2yuvA12 GLN 46 HG3 0.04 0.01 -0.13 -0.04 2.39 2.27 2yuvA12 GLN 46 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 2yuvA12 GLN 46 HE22 0.03 -0.06 0.02 -0.04 7.69 7.63 2yuvA12 GLU 47 H 0.17 0.14 0.09 -0.55 8.60 8.45 2yuvA12 GLU 47 HA -0.44 0.11 0.51 -0.75 4.29 3.71 2yuvA12 GLU 47 HB2 0.09 -0.03 0.11 -0.04 2.09 2.22 2yuvA12 GLU 47 HB3 -0.03 -0.00 0.03 -0.04 1.99 1.95 2yuvA12 GLU 47 HG2 -0.18 0.12 -0.07 -0.04 2.34 2.17 2yuvA12 GLU 47 HG3 -0.51 0.00 0.07 -0.04 2.34 1.87 2yuvA12 ILE 48 H -0.25 0.49 0.34 -0.55 8.25 8.28 2yuvA12 ILE 48 HA -0.15 0.10 0.70 -0.75 4.18 4.08 2yuvA12 ILE 48 HB -0.08 -0.03 0.01 -0.04 1.89 1.76 2yuvA12 ILE 48 HG12 -0.14 0.04 -0.12 -0.04 1.49 1.23 2yuvA12 ILE 48 HG13 -0.08 0.03 -0.16 -0.04 1.21 0.97 2yuvA12 ILE 48 HG23 -0.95 -0.00 -0.13 -0.04 0.93 -0.19 2yuvA12 ILE 48 HD13 0.07 -0.02 -0.33 -0.04 0.88 0.55 2yuvA12 ARG 49 H -0.11 0.13 0.14 -0.55 8.46 8.08 2yuvA12 ARG 49 HA -0.11 0.21 0.82 -0.75 4.34 4.50 2yuvA12 ARG 49 HB2 -0.01 0.07 0.01 -0.04 1.90 1.93 2yuvA12 ARG 49 HB3 -0.02 0.02 0.00 -0.04 1.80 1.76 2yuvA12 ARG 49 HG2 0.08 -0.06 0.13 -0.04 1.67 1.78 2yuvA12 ARG 49 HG3 0.10 -0.01 -0.15 -0.04 1.67 1.57 2yuvA12 ARG 49 HD2 0.03 0.03 0.00 -0.04 3.22 3.24 2yuvA12 ARG 49 HD3 0.07 -0.02 0.00 -0.04 3.22 3.24 2yuvA12 PRO 50 HA 0.28 0.07 0.49 -0.51 4.44 4.77 2yuvA12 PRO 50 HB2 -0.05 0.03 0.05 -0.04 2.28 2.27 2yuvA12 PRO 50 HB3 -0.56 0.01 0.11 -0.04 2.02 1.55 2yuvA12 PRO 50 HG2 -0.10 0.01 0.18 -0.04 2.03 2.08 2yuvA12 PRO 50 HG3 -0.26 0.04 0.12 -0.04 2.03 1.89 2yuvA12 PRO 50 HD2 -0.11 0.07 0.24 -0.04 3.68 3.83 2yuvA12 PRO 50 HD3 -0.32 0.21 0.24 -0.04 3.65 3.73 2yuvA12 SER 51 H 0.29 0.38 0.40 -0.55 8.46 8.98 2yuvA12 SER 51 HA 0.07 0.14 0.56 -0.75 4.49 4.51 2yuvA12 SER 51 HB2 0.12 0.16 -0.35 -0.04 3.95 3.84 2yuvA12 SER 51 HB3 0.11 -0.13 0.01 -0.04 3.93 3.87 2yuvA12 THR 52 H 0.03 0.17 0.14 -0.55 8.28 8.07 2yuvA12 THR 52 HA 0.01 0.08 0.30 -0.75 4.39 4.03 2yuvA12 THR 52 HB -0.02 -0.03 0.07 -0.04 4.32 4.30 2yuvA12 THR 52 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.12 2yuvA12 LYS 53 H -0.04 -0.04 -0.48 -0.55 8.42 7.30 2yuvA12 LYS 53 HA -0.16 0.03 0.50 -0.75 4.32 3.94 2yuvA12 LYS 53 HB2 -0.18 -0.02 0.06 -0.04 1.87 1.69 2yuvA12 LYS 53 HB3 -0.37 -0.03 0.06 -0.04 1.79 1.41 2yuvA12 LYS 53 HG2 -1.08 -0.01 -0.16 -0.04 1.46 0.16 2yuvA12 LYS 53 HG3 -0.33 0.03 0.11 -0.04 1.46 1.23 2yuvA12 LYS 53 HD2 -0.16 0.00 0.00 -0.04 1.69 1.50 2yuvA12 LYS 53 HD3 -0.24 -0.03 -0.01 -0.04 1.68 1.35 2yuvA12 LYS 53 HE2 -0.23 -0.04 -0.06 -0.04 2.99 2.61 2yuvA12 LYS 53 HE3 -0.17 0.14 -0.05 -0.04 2.99 2.87 2yuvA12 TYR 54 H 0.01 -0.00 -0.03 -0.55 8.29 7.73 2yuvA12 TYR 54 HA -0.14 0.35 0.94 -0.75 4.56 4.95 2yuvA12 TYR 54 HB2 0.22 -0.12 0.23 -0.04 3.06 3.35 2yuvA12 TYR 54 HB3 -0.17 -0.02 -0.08 -0.04 2.98 2.67 2yuvA12 TYR 54 HD2 -0.05 0.08 -0.03 -0.04 7.15 7.10 2yuvA12 TYR 54 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.79 2yuvA12 ILE 55 H -0.07 0.50 0.30 -0.55 8.25 8.43 2yuvA12 ILE 55 HA 0.10 0.15 0.80 -0.75 4.18 4.47 2yuvA12 ILE 55 HB 0.27 -0.12 0.17 -0.04 1.89 2.16 2yuvA12 ILE 55 HG12 0.03 0.21 -0.03 -0.04 1.49 1.66 2yuvA12 ILE 55 HG13 0.03 -0.06 -0.02 -0.04 1.21 1.12 2yuvA12 ILE 55 HG23 0.09 -0.00 -0.13 -0.04 0.93 0.85 2yuvA12 ILE 55 HD13 0.01 0.09 -0.11 -0.04 0.88 0.82 2yuvA12 PHE 56 H 0.28 0.22 0.13 -0.55 8.34 8.42 2yuvA12 PHE 56 HA -0.13 0.35 0.91 -0.75 4.62 5.00 2yuvA12 PHE 56 HB2 -0.01 -0.01 0.15 -0.04 3.15 3.24 2yuvA12 PHE 56 HB3 0.00 -0.01 -0.03 -0.04 3.06 2.99 2yuvA12 PHE 56 HD2 -0.04 0.06 -0.09 -0.04 7.28 7.16 2yuvA12 PHE 56 HE2 -0.13 -0.04 -0.17 -0.04 7.38 7.01 2yuvA12 PHE 56 HZ -0.32 -0.00 -0.21 -0.04 7.32 6.74 2yuvA12 GLU 57 H 0.02 0.58 0.31 -0.55 8.60 8.96 2yuvA12 GLU 57 HA 0.09 0.14 0.91 -0.75 4.29 4.68 2yuvA12 GLU 57 HB2 0.05 -0.04 0.05 -0.04 2.09 2.11 2yuvA12 GLU 57 HB3 0.03 0.03 -0.04 -0.04 1.99 1.97 2yuvA12 GLU 57 HG2 0.10 -0.05 -0.67 -0.04 2.34 1.67 2yuvA12 GLU 57 HG3 0.12 -0.01 -0.16 -0.04 2.34 2.25 2yuvA12 HIS 58 H -0.03 0.20 0.15 -0.55 8.41 8.18 2yuvA12 HIS 58 HA 0.09 0.32 1.05 -0.75 4.63 5.33 2yuvA12 HIS 58 HB2 0.07 -0.03 -0.04 -0.04 3.26 3.23 2yuvA12 HIS 58 HB3 0.09 -0.00 -0.04 -0.04 3.20 3.21 2yuvA12 HIS 58 HD2 0.06 0.02 0.05 -0.04 6.97 7.05 2yuvA12 HIS 58 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 2yuvA12 LYS 59 H 0.12 0.78 0.18 -0.55 8.42 8.95 2yuvA12 LYS 59 HA 0.01 0.05 0.74 -0.75 4.32 4.37 2yuvA12 LYS 59 HB2 -0.02 0.02 -0.23 -0.04 1.87 1.60 2yuvA12 LYS 59 HB3 0.03 0.05 0.06 -0.04 1.79 1.90 2yuvA12 LYS 59 HG2 0.03 0.02 -0.21 -0.04 1.46 1.25 2yuvA12 LYS 59 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 2yuvA12 LYS 59 HD2 0.03 0.01 -0.06 -0.04 1.69 1.63 2yuvA12 LYS 59 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 2yuvA12 LYS 59 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2yuvA12 LYS 59 HE3 0.00 0.00 -0.08 -0.04 2.99 2.88 2yuvA12 GLY 60 H 0.09 0.14 0.05 -0.55 8.43 8.17 2yuvA12 GLY 60 HA2 0.06 -0.02 0.38 -0.51 4.01 3.93 2yuvA12 GLY 60 HA3 0.05 0.09 0.33 -0.51 4.01 3.97 2yuvA12 CYS 61 H 0.07 0.07 0.01 -0.55 8.50 8.09 2yuvA12 CYS 61 HA 0.05 -0.00 0.23 -0.75 4.58 4.10 2yuvA12 CYS 61 HB2 0.02 0.07 0.25 -0.04 2.97 3.26 2yuvA12 CYS 61 HB3 0.02 -0.05 0.01 -0.04 2.97 2.91 2yuvA12 GLN 62 H 0.10 -0.11 -0.70 -0.55 8.47 7.22 2yuvA12 GLN 62 HA 0.11 0.29 0.91 -0.75 4.36 4.91 2yuvA12 GLN 62 HB2 0.07 0.27 -0.07 -0.04 2.15 2.38 2yuvA12 GLN 62 HB3 0.08 -0.05 0.18 -0.04 2.02 2.18 2yuvA12 GLN 62 HG2 0.09 -0.06 -0.08 -0.04 2.40 2.31 2yuvA12 GLN 62 HG3 0.08 0.00 0.03 -0.04 2.39 2.46 2yuvA12 GLN 62 HE21 0.06 -0.02 -0.06 -0.04 6.97 6.91 2yuvA12 GLN 62 HE22 0.05 -0.06 -0.06 -0.04 7.69 7.58 2yuvA12 ARG 63 H 0.17 0.36 0.14 -0.55 8.46 8.57 2yuvA12 ARG 63 HA 0.19 0.29 1.05 -0.75 4.34 5.12 2yuvA12 ARG 63 HB2 0.33 -0.05 0.04 -0.04 1.90 2.18 2yuvA12 ARG 63 HB3 0.43 0.05 -0.07 -0.04 1.80 2.16 2yuvA12 ARG 63 HG2 0.17 -0.11 -0.28 -0.04 1.67 1.41 2yuvA12 ARG 63 HG3 0.21 -0.00 -0.14 -0.04 1.67 1.69 2yuvA12 ARG 63 HD2 0.26 0.08 -0.13 -0.04 3.22 3.38 2yuvA12 ARG 63 HD3 0.17 -0.02 -0.13 -0.04 3.22 3.20 2yuvA12 ILE 64 H 0.06 0.77 0.43 -0.55 8.25 8.96 2yuvA12 ILE 64 HA -0.07 0.20 1.08 -0.75 4.18 4.64 2yuvA12 ILE 64 HB -0.12 -0.03 0.06 -0.04 1.89 1.76 2yuvA12 ILE 64 HG12 0.02 -0.02 -0.10 -0.04 1.49 1.35 2yuvA12 ILE 64 HG13 0.02 -0.02 -0.33 -0.04 1.21 0.84 2yuvA12 ILE 64 HG23 -0.60 -0.01 -0.10 -0.04 0.93 0.17 2yuvA12 ILE 64 HD13 0.05 0.03 -0.07 -0.04 0.88 0.85 2yuvA12 LEU 65 H -0.56 0.48 0.30 -0.55 8.37 8.05 2yuvA12 LEU 65 HA -0.82 0.41 0.95 -0.75 4.35 4.14 2yuvA12 LEU 65 HB2 -2.09 -0.01 -0.22 -0.04 1.64 -0.72 2yuvA12 LEU 65 HB3 -1.19 -0.06 0.06 -0.04 1.64 0.42 2yuvA12 LEU 65 HG -1.81 -0.06 -0.17 -0.04 1.64 -0.43 2yuvA12 LEU 65 HD13 -0.36 -0.01 -0.42 -0.04 0.93 0.10 2yuvA12 LEU 65 HD23 -1.68 -0.01 -0.17 -0.04 0.89 -1.01 2yuvA12 PHE 66 H -0.33 0.29 0.26 -0.55 8.34 8.00 2yuvA12 PHE 66 HA -0.25 0.31 1.07 -0.75 4.62 4.99 2yuvA12 PHE 66 HB2 -0.15 -0.04 0.16 -0.04 3.15 3.08 2yuvA12 PHE 66 HB3 -0.15 0.04 0.00 -0.04 3.06 2.91 2yuvA12 PHE 66 HD2 -0.14 0.17 -0.00 -0.04 7.28 7.26 2yuvA12 PHE 66 HE2 -0.07 -0.01 -0.09 -0.04 7.38 7.16 2yuvA12 PHE 66 HZ -0.05 -0.01 -0.09 -0.04 7.32 7.14 2yuvA12 ILE 67 H -0.09 0.24 0.15 -0.55 8.25 8.00 2yuvA12 ILE 67 HA -0.19 0.46 1.04 -0.75 4.18 4.74 2yuvA12 ILE 67 HB -0.06 -0.13 0.07 -0.04 1.89 1.72 2yuvA12 ILE 67 HG12 0.19 0.05 -0.22 -0.04 1.49 1.47 2yuvA12 ILE 67 HG13 -0.08 -0.09 -0.40 -0.04 1.21 0.60 2yuvA12 ILE 67 HG23 -0.11 0.01 -0.17 -0.04 0.93 0.62 2yuvA12 ILE 67 HD13 0.04 -0.00 -0.17 -0.04 0.88 0.71 2yuvA12 ASN 68 H -0.16 0.45 0.27 -0.55 8.53 8.54 2yuvA12 ASN 68 HA -0.07 0.22 0.80 -0.75 4.76 4.95 2yuvA12 ASN 68 HB2 -0.10 -0.00 0.12 -0.04 2.88 2.86 2yuvA12 ASN 68 HB3 -0.07 -0.03 0.07 -0.04 2.79 2.72 2yuvA12 ASN 68 HD21 -0.08 0.22 0.13 -0.04 7.03 7.26 2yuvA12 ASN 68 HD22 -0.07 -0.05 -0.04 -0.04 7.74 7.53 2yuvA12 ASN 69 H -0.05 0.35 0.13 -0.55 8.53 8.41 2yuvA12 ASN 69 HA -0.03 0.03 0.28 -0.75 4.76 4.29 2yuvA12 ASN 69 HB2 -0.05 0.23 0.23 -0.04 2.88 3.25 2yuvA12 ASN 69 HB3 -0.03 -0.07 0.17 -0.04 2.79 2.82 2yuvA12 ASN 69 HD21 -0.04 -0.01 -0.04 -0.04 7.03 6.90 2yuvA12 ASN 69 HD22 -0.04 -0.01 -0.07 -0.04 7.74 7.58 2yuvA12 CYS 70 H -0.02 0.35 -0.17 -0.55 8.50 8.12 2yuvA12 CYS 70 HA 0.02 0.11 0.33 -0.75 4.58 4.28 2yuvA12 CYS 70 HB2 0.01 -0.09 -0.06 -0.04 2.97 2.79 2yuvA12 CYS 70 HB3 0.03 -0.00 -0.19 -0.04 2.97 2.77 2yuvA12 GLN 71 H 0.03 0.31 0.29 -0.55 8.47 8.55 2yuvA12 GLN 71 HA 0.02 0.10 0.86 -0.75 4.36 4.58 2yuvA12 GLN 71 HB2 0.01 0.18 0.07 -0.04 2.15 2.36 2yuvA12 GLN 71 HB3 0.02 -0.09 0.08 -0.04 2.02 1.99 2yuvA12 GLN 71 HG2 0.02 0.05 0.05 -0.04 2.40 2.47 2yuvA12 GLN 71 HG3 0.02 -0.18 0.18 -0.04 2.39 2.37 2yuvA12 GLN 71 HE21 0.00 0.04 0.00 -0.04 6.97 6.97 2yuvA12 GLN 71 HE22 0.01 0.02 0.02 -0.04 7.69 7.69 2yuvA12 MET 72 H 0.03 0.18 0.15 -0.55 8.47 8.28 2yuvA12 MET 72 HA 0.05 0.19 0.35 -0.75 4.52 4.35 2yuvA12 MET 72 HB2 0.03 -0.05 0.09 -0.04 2.15 2.17 2yuvA12 MET 72 HB3 0.04 0.08 0.06 -0.04 2.03 2.16 2yuvA12 MET 72 HG2 0.04 0.12 0.01 -0.04 2.63 2.76 2yuvA12 MET 72 HG3 0.03 -0.05 0.10 -0.04 2.56 2.60 2yuvA12 MET 72 HE3 0.05 0.04 0.02 -0.04 2.10 2.16 2yuvA12 THR 73 H 0.03 -0.03 -0.37 -0.55 8.28 7.36 2yuvA12 THR 73 HA 0.02 0.13 0.38 -0.75 4.39 4.17 2yuvA12 THR 73 HB 0.02 0.07 -0.04 -0.04 4.32 4.33 2yuvA12 THR 73 HG23 0.02 -0.00 0.00 -0.04 1.22 1.20 2yuvA12 ASP 74 H 0.04 0.09 -0.24 -0.55 8.40 7.74 2yuvA12 ASP 74 HA 0.07 0.02 0.28 -0.75 4.63 4.24 2yuvA12 ASP 74 HB2 0.05 -0.22 0.22 -0.04 2.71 2.72 2yuvA12 ASP 74 HB3 0.09 -0.02 -0.04 -0.04 2.70 2.69 2yuvA12 ASP 75 H 0.06 0.23 -0.38 -0.55 8.40 7.76 2yuvA12 ASP 75 HA 0.08 -0.16 0.26 -0.75 4.63 4.06 2yuvA12 ASP 75 HB2 0.02 -0.29 0.10 -0.04 2.71 2.49 2yuvA12 ASP 75 HB3 0.02 0.34 0.19 -0.04 2.70 3.21 2yuvA12 SER 76 H 0.07 0.01 0.30 -0.55 8.46 8.30 2yuvA12 SER 76 HA -0.13 0.16 0.92 -0.75 4.49 4.69 2yuvA12 SER 76 HB2 -0.10 0.32 -0.03 -0.04 3.95 4.10 2yuvA12 SER 76 HB3 -0.51 -0.10 -0.05 -0.04 3.93 3.23 2yuvA12 GLU 77 H -0.20 0.14 0.21 -0.55 8.60 8.21 2yuvA12 GLU 77 HA -0.10 0.21 0.86 -0.75 4.29 4.51 2yuvA12 GLU 77 HB2 -0.07 0.03 0.14 -0.04 2.09 2.15 2yuvA12 GLU 77 HB3 -0.08 -0.08 0.22 -0.04 1.99 2.02 2yuvA12 GLU 77 HG2 -0.00 0.17 0.07 -0.04 2.34 2.54 2yuvA12 GLU 77 HG3 -0.03 -0.01 -0.00 -0.04 2.34 2.26 2yuvA12 TYR 78 H 0.05 0.42 0.36 -0.55 8.29 8.57 2yuvA12 TYR 78 HA 0.01 0.35 1.14 -0.75 4.56 5.31 2yuvA12 TYR 78 HB2 -0.35 -0.05 0.04 -0.04 3.06 2.66 2yuvA12 TYR 78 HB3 -0.13 -0.01 0.01 -0.04 2.98 2.81 2yuvA12 TYR 78 HD2 -0.09 0.00 -0.09 -0.04 7.15 6.94 2yuvA12 TYR 78 HE2 0.09 -0.05 -0.08 -0.04 6.85 6.78 2yuvA12 TYR 79 H -0.05 0.44 0.31 -0.55 8.29 8.44 2yuvA12 TYR 79 HA -0.13 0.13 0.92 -0.75 4.56 4.73 2yuvA12 TYR 79 HB2 -0.08 0.24 0.09 -0.04 3.06 3.27 2yuvA12 TYR 79 HB3 -0.05 -0.06 -0.19 -0.04 2.98 2.64 2yuvA12 TYR 79 HD2 -0.04 0.04 -0.23 -0.04 7.15 6.88 2yuvA12 TYR 79 HE2 -0.19 -0.13 -0.11 -0.04 6.85 6.38 2yuvA12 VAL 80 H -0.25 0.22 0.21 -0.55 8.24 7.86 2yuvA12 VAL 80 HA -0.32 0.44 1.10 -0.75 4.13 4.59 2yuvA12 VAL 80 HB -1.20 -0.03 -0.06 -0.04 2.12 0.78 2yuvA12 VAL 80 HG13 -0.59 -0.03 -0.01 -0.04 0.97 0.30 2yuvA12 VAL 80 HG23 -0.44 0.02 -0.17 -0.04 0.95 0.33 2yuvA12 THR 81 H 0.01 0.38 0.32 -0.55 8.28 8.43 2yuvA12 THR 81 HA 0.21 0.19 1.07 -0.75 4.39 5.10 2yuvA12 THR 81 HB 0.11 0.04 -0.09 -0.04 4.32 4.34 2yuvA12 THR 81 HG23 0.16 0.02 -0.20 -0.04 1.22 1.17 2yuvA12 ALA 82 H 0.22 0.74 0.22 -0.55 8.40 9.03 2yuvA12 ALA 82 HA -0.08 0.40 0.88 -0.75 4.34 4.78 2yuvA12 ALA 82 HB3 -0.73 -0.04 -0.08 -0.04 1.41 0.52 2yuvA12 GLY 83 H -0.05 0.21 0.10 -0.55 8.43 8.15 2yuvA12 GLY 83 HA2 -0.04 0.06 0.37 -0.51 4.01 3.88 2yuvA12 GLY 83 HA3 -0.07 -0.00 0.56 -0.51 4.01 3.99 2yuvA12 ASP 84 H -0.03 0.13 0.22 -0.55 8.40 8.17 2yuvA12 ASP 84 HA 0.01 0.25 0.83 -0.75 4.63 4.96 2yuvA12 ASP 84 HB2 0.00 0.03 0.16 -0.04 2.71 2.86 2yuvA12 ASP 84 HB3 -0.00 0.05 0.02 -0.04 2.70 2.72 2yuvA12 GLU 85 H 0.03 0.35 -0.16 -0.55 8.60 8.28 2yuvA12 GLU 85 HA 0.07 0.23 0.83 -0.75 4.29 4.66 2yuvA12 GLU 85 HB2 0.11 -0.05 0.07 -0.04 2.09 2.18 2yuvA12 GLU 85 HB3 0.18 0.04 0.08 -0.04 1.99 2.25 2yuvA12 GLU 85 HG2 0.04 0.25 -0.08 -0.04 2.34 2.51 2yuvA12 GLU 85 HG3 0.03 -0.13 -0.30 -0.04 2.34 1.89 2yuvA12 LYS 86 H 0.09 0.29 0.22 -0.55 8.42 8.47 2yuvA12 LYS 86 HA 0.17 0.11 0.67 -0.75 4.32 4.52 2yuvA12 LYS 86 HB2 0.10 0.25 0.08 -0.04 1.87 2.26 2yuvA12 LYS 86 HB3 0.12 -0.04 -0.28 -0.04 1.79 1.55 2yuvA12 LYS 86 HG2 0.02 -0.05 -0.15 -0.04 1.46 1.23 2yuvA12 LYS 86 HG3 -0.00 0.02 -0.38 -0.04 1.46 1.06 2yuvA12 LYS 86 HD2 0.14 0.05 -0.22 -0.04 1.69 1.61 2yuvA12 LYS 86 HD3 0.02 -0.02 -0.18 -0.04 1.68 1.46 2yuvA12 LYS 86 HE2 -0.13 -0.00 -0.18 -0.04 2.99 2.64 2yuvA12 LYS 86 HE3 -0.29 -0.01 -0.14 -0.04 2.99 2.51 2yuvA12 CYS 87 H -0.24 0.43 0.33 -0.55 8.50 8.48 2yuvA12 CYS 87 HA -0.09 0.21 0.89 -0.75 4.58 4.84 2yuvA12 CYS 87 HB2 -0.42 -0.07 0.07 -0.04 2.97 2.51 2yuvA12 CYS 87 HB3 -0.16 0.08 0.17 -0.04 2.97 3.01 2yuvA12 SER 88 H -0.06 0.25 0.26 -0.55 8.46 8.36 2yuvA12 SER 88 HA 0.01 0.23 1.06 -0.75 4.49 5.04 2yuvA12 SER 88 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.87 2yuvA12 SER 88 HB3 0.03 0.05 0.11 -0.04 3.93 4.08 2yuvA12 THR 89 H 0.03 0.61 0.43 -0.55 8.28 8.80 2yuvA12 THR 89 HA 0.09 0.21 0.69 -0.75 4.39 4.62 2yuvA12 THR 89 HB 0.08 0.06 -0.15 -0.04 4.32 4.27 2yuvA12 THR 89 HG23 -0.22 -0.05 -0.11 -0.04 1.22 0.80 2yuvA12 GLU 90 H 0.20 0.27 0.05 -0.55 8.60 8.57 2yuvA12 GLU 90 HA 0.02 0.17 1.02 -0.75 4.29 4.73 2yuvA12 GLU 90 HB2 0.16 0.14 0.19 -0.04 2.09 2.54 2yuvA12 GLU 90 HB3 -0.17 0.04 -0.05 -0.04 1.99 1.77 2yuvA12 GLU 90 HG2 -0.05 0.01 0.00 -0.04 2.34 2.26 2yuvA12 GLU 90 HG3 0.04 -0.02 -0.18 -0.04 2.34 2.14 2yuvA12 LEU 91 H 0.00 0.33 0.13 -0.55 8.37 8.28 2yuvA12 LEU 91 HA 0.27 0.05 0.83 -0.75 4.35 4.74 2yuvA12 LEU 91 HB2 0.45 0.04 -0.00 -0.04 1.64 2.09 2yuvA12 LEU 91 HB3 0.23 -0.04 0.13 -0.04 1.64 1.93 2yuvA12 LEU 91 HG 0.27 0.02 -0.16 -0.04 1.64 1.73 2yuvA12 LEU 91 HD13 0.13 -0.01 -0.44 -0.04 0.93 0.56 2yuvA12 LEU 91 HD23 0.22 -0.02 -0.16 -0.04 0.89 0.89 2yuvA12 PHE 92 H 0.29 0.27 -0.02 -0.55 8.34 8.33 2yuvA12 PHE 92 HA 0.09 0.20 0.93 -0.75 4.62 5.09 2yuvA12 PHE 92 HB2 0.10 0.33 0.30 -0.04 3.15 3.83 2yuvA12 PHE 92 HB3 0.07 -0.05 0.06 -0.04 3.06 3.09 2yuvA12 PHE 92 HD2 0.08 0.05 -0.06 -0.04 7.28 7.31 2yuvA12 PHE 92 HE2 0.06 0.00 -0.04 -0.04 7.38 7.36 2yuvA12 PHE 92 HZ 0.05 -0.01 -0.05 -0.04 7.32 7.27 2yuvA12 VAL 93 H 0.12 0.24 -0.04 -0.55 8.24 8.01 2yuvA12 VAL 93 HA 0.11 0.17 0.75 -0.75 4.13 4.40 2yuvA12 VAL 93 HB 0.08 -0.07 -0.25 -0.04 2.12 1.84 2yuvA12 VAL 93 HG13 0.07 -0.01 -0.21 -0.04 0.97 0.78 2yuvA12 VAL 93 HG23 0.05 0.02 -0.55 -0.04 0.95 0.43 2yuvA12 ARG 94 H 0.08 0.56 0.31 -0.55 8.46 8.86 2yuvA12 ARG 94 HA 0.07 0.13 0.57 -0.75 4.34 4.35 2yuvA12 ARG 94 HB2 0.04 -0.01 0.02 -0.04 1.90 1.90 2yuvA12 ARG 94 HB3 0.04 -0.04 0.12 -0.04 1.80 1.89 2yuvA12 ARG 94 HG2 0.06 0.01 -0.04 -0.04 1.67 1.66 2yuvA12 ARG 94 HG3 0.08 0.08 0.02 -0.04 1.67 1.81 2yuvA12 ARG 94 HD2 0.02 0.01 -0.03 -0.04 3.22 3.19 2yuvA12 ARG 94 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.14 2yuvA12 SER 95 H 0.03 0.17 0.16 -0.55 8.46 8.28 2yuvA12 SER 95 HA 0.03 0.09 0.89 -0.75 4.49 4.74 2yuvA12 SER 95 HB2 0.03 0.00 0.11 -0.04 3.95 4.04 2yuvA12 SER 95 HB3 0.02 0.01 0.21 -0.04 3.93 4.13 2yuvA12 GLY 96 H 0.02 0.16 0.23 -0.55 8.43 8.29 2yuvA12 GLY 96 HA2 0.01 0.19 0.85 -0.51 4.01 4.54 2yuvA12 GLY 96 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 2yuvA12 PRO 97 HA 0.00 0.06 0.42 -0.51 4.44 4.42 2yuvA12 PRO 97 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.26 2yuvA12 PRO 97 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2yuvA12 PRO 97 HG2 -0.00 0.05 -0.01 -0.04 2.03 2.02 2yuvA12 PRO 97 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2yuvA12 PRO 97 HD2 0.00 0.07 0.19 -0.04 3.68 3.91 2yuvA12 PRO 97 HD3 0.00 0.14 0.18 -0.04 3.65 3.93 2yuvA12 SER 98 H -0.00 0.17 0.16 -0.55 8.46 8.24 2yuvA12 SER 98 HA -0.01 0.22 0.83 -0.75 4.49 4.78 2yuvA12 SER 98 HB2 -0.01 0.04 0.02 -0.04 3.95 3.96 2yuvA12 SER 98 HB3 -0.00 0.05 -0.17 -0.04 3.93 3.76 2yuvA12 SER 99 H -0.01 0.31 0.17 -0.55 8.46 8.39 2yuvA12 SER 99 HA -0.01 0.15 0.74 -0.75 4.49 4.62 2yuvA12 SER 99 HB2 -0.01 0.01 -0.22 -0.04 3.95 3.70 2yuvA12 SER 99 HB3 -0.01 0.07 -0.06 -0.04 3.93 3.88 2yuvA12 GLY 100 H -0.01 0.13 0.06 -0.55 8.43 8.06 2yuvA12 GLY 100 HA2 -0.02 0.08 0.16 -0.51 4.01 3.73 2yuvA12 GLY 100 HA3 -0.02 0.05 0.21 -0.51 4.01 3.74