============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 14 0.840 3.391 17.799 -5.345 -99.200 -91.000 TYR 20 0.840 7.216 6.378 0.662 -99.200 -91.000 TYR 38 0.840 -1.190 -5.062 1.985 -99.200 -91.000 TYR 39 0.840 1.352 -9.857 4.487 -99.200 -91.000 PHE 43 1.000 -4.807 -9.317 13.535 -99.200 -91.000 TYR 45 0.840 -9.485 -0.987 11.043 -99.200 -91.000 HIS 46 0.900 -8.489 -9.980 8.054 -99.200 -91.000 PHE 60 1.000 -9.272 -3.231 3.053 -99.200 -91.000 TYR 67 0.840 1.755 -4.980 0.053 -99.200 -91.000 TYR 79 0.840 5.852 9.647 -5.653 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yuaA1 GLY 1 HA2 0.00 -0.02 0.13 -0.51 4.01 3.62 2yuaA1 GLY 1 HA3 0.00 -0.10 0.21 -0.51 4.01 3.62 2yuaA1 SER 2 H 0.00 0.13 0.08 -0.55 8.46 8.12 2yuaA1 SER 2 HA 0.00 0.21 0.92 -0.75 4.49 4.87 2yuaA1 SER 2 HB2 0.00 0.04 -0.08 -0.04 3.95 3.87 2yuaA1 SER 2 HB3 0.00 -0.03 -0.03 -0.04 3.93 3.83 2yuaA1 SER 3 H 0.00 0.18 0.09 -0.55 8.46 8.18 2yuaA1 SER 3 HA 0.00 0.03 0.56 -0.75 4.49 4.33 2yuaA1 SER 3 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 2yuaA1 SER 3 HB3 0.00 0.01 0.20 -0.04 3.93 4.10 2yuaA1 GLY 4 H 0.00 0.08 0.27 -0.55 8.43 8.23 2yuaA1 GLY 4 HA2 0.00 0.02 0.27 -0.51 4.01 3.79 2yuaA1 GLY 4 HA3 0.00 0.18 0.79 -0.51 4.01 4.47 2yuaA1 SER 5 H 0.00 -0.05 0.20 -0.55 8.46 8.07 2yuaA1 SER 5 HA 0.00 0.03 0.40 -0.75 4.49 4.17 2yuaA1 SER 5 HB2 0.00 -0.03 0.08 -0.04 3.95 3.96 2yuaA1 SER 5 HB3 0.00 0.06 0.05 -0.04 3.93 4.01 2yuaA1 SER 6 H 0.00 0.10 0.21 -0.55 8.46 8.22 2yuaA1 SER 6 HA 0.00 0.16 0.90 -0.75 4.49 4.80 2yuaA1 SER 6 HB2 0.00 -0.00 0.09 -0.04 3.95 4.00 2yuaA1 SER 6 HB3 0.00 0.07 0.04 -0.04 3.93 4.01 2yuaA1 GLY 7 H 0.00 0.10 0.13 -0.55 8.43 8.11 2yuaA1 GLY 7 HA2 0.00 0.04 0.42 -0.51 4.01 3.96 2yuaA1 GLY 7 HA3 0.00 0.04 0.31 -0.51 4.01 3.85 2yuaA1 SER 8 H 0.00 0.08 0.18 -0.55 8.46 8.18 2yuaA1 SER 8 HA 0.00 0.15 0.69 -0.75 4.49 4.57 2yuaA1 SER 8 HB2 0.00 -0.00 0.02 -0.04 3.95 3.93 2yuaA1 SER 8 HB3 0.00 0.04 0.08 -0.04 3.93 4.01 2yuaA1 GLN 9 H -0.00 0.24 0.15 -0.55 8.47 8.31 2yuaA1 GLN 9 HA -0.00 0.12 0.76 -0.75 4.36 4.48 2yuaA1 GLN 9 HB2 -0.00 0.05 -0.29 -0.04 2.15 1.86 2yuaA1 GLN 9 HB3 -0.01 -0.02 -0.02 -0.04 2.02 1.94 2yuaA1 GLN 9 HG2 -0.01 0.00 -0.14 -0.04 2.40 2.21 2yuaA1 GLN 9 HG3 -0.00 0.02 0.07 -0.04 2.39 2.44 2yuaA1 GLN 9 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 2yuaA1 GLN 9 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2yuaA1 GLY 10 H -0.00 0.22 0.13 -0.55 8.43 8.23 2yuaA1 GLY 10 HA2 -0.01 0.19 0.96 -0.51 4.01 4.64 2yuaA1 GLY 10 HA3 -0.00 0.03 0.25 -0.51 4.01 3.77 2yuaA1 ASP 11 H -0.02 0.20 0.08 -0.55 8.40 8.11 2yuaA1 ASP 11 HA -0.02 0.19 0.94 -0.75 4.63 4.98 2yuaA1 ASP 11 HB2 -0.03 0.04 -0.09 -0.04 2.71 2.58 2yuaA1 ASP 11 HB3 -0.05 -0.02 0.12 -0.04 2.70 2.71 2yuaA1 CYS 12 H -0.02 0.21 0.02 -0.55 8.50 8.17 2yuaA1 CYS 12 HA -0.01 0.06 0.46 -0.75 4.58 4.33 2yuaA1 CYS 12 HB2 -0.00 -0.00 0.10 -0.04 2.97 3.02 2yuaA1 CYS 12 HB3 -0.00 0.01 0.22 -0.04 2.97 3.16 2yuaA1 SER 13 H -0.04 0.44 0.37 -0.55 8.46 8.68 2yuaA1 SER 13 HA -0.02 0.12 0.58 -0.75 4.49 4.41 2yuaA1 SER 13 HB2 -0.44 -0.06 0.10 -0.04 3.95 3.51 2yuaA1 SER 13 HB3 -0.13 0.06 -0.24 -0.04 3.93 3.58 2yuaA1 TYR 14 H -0.12 0.13 0.11 -0.55 8.29 7.86 2yuaA1 TYR 14 HA 0.04 0.01 0.45 -0.75 4.56 4.31 2yuaA1 TYR 14 HB2 0.06 0.08 0.00 -0.04 3.06 3.16 2yuaA1 TYR 14 HB3 0.03 0.00 0.11 -0.04 2.98 3.08 2yuaA1 TYR 14 HD2 0.05 0.06 -0.07 -0.04 7.15 7.14 2yuaA1 TYR 14 HE2 0.00 0.03 0.01 -0.04 6.85 6.85 2yuaA1 SER 15 H 0.13 0.10 0.20 -0.55 8.46 8.34 2yuaA1 SER 15 HA 0.05 -0.01 0.41 -0.75 4.49 4.18 2yuaA1 SER 15 HB2 0.10 0.05 0.15 -0.04 3.95 4.22 2yuaA1 SER 15 HB3 0.07 -0.19 0.05 -0.04 3.93 3.83 2yuaA1 ARG 16 H 0.06 0.03 0.24 -0.55 8.46 8.24 2yuaA1 ARG 16 HA 0.34 0.27 0.85 -0.75 4.34 5.05 2yuaA1 ARG 16 HB2 0.01 0.13 0.08 -0.04 1.90 2.08 2yuaA1 ARG 16 HB3 0.02 -0.13 0.19 -0.04 1.80 1.85 2yuaA1 ARG 16 HG2 0.05 -0.04 -0.18 -0.04 1.67 1.46 2yuaA1 ARG 16 HG3 0.16 0.06 0.02 -0.04 1.67 1.88 2yuaA1 ARG 16 HD2 0.03 0.03 -0.01 -0.04 3.22 3.23 2yuaA1 ARG 16 HD3 0.02 0.03 0.01 -0.04 3.22 3.23 2yuaA1 THR 17 H 0.07 0.10 0.13 -0.55 8.28 8.02 2yuaA1 THR 17 HA 0.22 0.30 0.86 -0.75 4.39 5.01 2yuaA1 THR 17 HB -0.13 0.09 -0.03 -0.04 4.32 4.22 2yuaA1 THR 17 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.16 2yuaA1 ALA 18 H 0.11 0.16 -0.21 -0.55 8.40 7.91 2yuaA1 ALA 18 HA 0.07 0.14 0.48 -0.75 4.34 4.28 2yuaA1 ALA 18 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 2yuaA1 LEU 19 H 0.03 0.17 -0.12 -0.55 8.37 7.90 2yuaA1 LEU 19 HA -0.06 0.08 0.33 -0.75 4.35 3.94 2yuaA1 LEU 19 HB2 -0.41 0.07 -0.07 -0.04 1.64 1.19 2yuaA1 LEU 19 HB3 -0.22 0.04 0.13 -0.04 1.64 1.55 2yuaA1 LEU 19 HG -0.13 -0.02 -0.02 -0.04 1.64 1.43 2yuaA1 LEU 19 HD13 -0.23 0.03 -0.03 -0.04 0.93 0.66 2yuaA1 LEU 19 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 2yuaA1 TYR 20 H 0.27 0.04 -1.11 -0.55 8.29 6.94 2yuaA1 TYR 20 HA 0.01 0.10 0.62 -0.75 4.56 4.53 2yuaA1 TYR 20 HB2 0.01 0.15 0.03 -0.04 3.06 3.21 2yuaA1 TYR 20 HB3 0.01 0.27 -0.03 -0.04 2.98 3.19 2yuaA1 TYR 20 HD2 -0.01 -0.04 -0.21 -0.04 7.15 6.85 2yuaA1 TYR 20 HE2 -0.05 0.09 -0.00 -0.04 6.85 6.85 2yuaA1 ASP 21 H 0.12 0.35 0.01 -0.55 8.40 8.33 2yuaA1 ASP 21 HA 0.07 0.11 0.55 -0.75 4.63 4.60 2yuaA1 ASP 21 HB2 0.06 -0.00 0.26 -0.04 2.71 2.99 2yuaA1 ASP 21 HB3 0.04 0.01 -0.04 -0.04 2.70 2.67 2yuaA1 LEU 22 H 0.03 0.46 0.02 -0.55 8.37 8.33 2yuaA1 LEU 22 HA 0.03 0.02 0.28 -0.75 4.35 3.92 2yuaA1 LEU 22 HB2 0.00 0.01 0.04 -0.04 1.64 1.65 2yuaA1 LEU 22 HB3 0.01 0.04 -0.08 -0.04 1.64 1.57 2yuaA1 LEU 22 HG 0.02 -0.00 -0.02 -0.04 1.64 1.60 2yuaA1 LEU 22 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.72 2yuaA1 LEU 22 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 2yuaA1 LEU 23 H 0.02 0.11 -0.44 -0.55 8.37 7.51 2yuaA1 LEU 23 HA 0.01 0.09 0.42 -0.75 4.35 4.12 2yuaA1 LEU 23 HB2 0.02 0.04 0.07 -0.04 1.64 1.73 2yuaA1 LEU 23 HB3 0.03 -0.05 -0.12 -0.04 1.64 1.47 2yuaA1 LEU 23 HG 0.05 -0.05 -0.13 -0.04 1.64 1.47 2yuaA1 LEU 23 HD13 0.03 0.02 -0.09 -0.04 0.93 0.85 2yuaA1 LEU 23 HD23 0.08 0.03 0.01 -0.04 0.89 0.97 2yuaA1 GLY 24 H 0.04 0.20 -0.14 -0.55 8.43 7.99 2yuaA1 GLY 24 HA2 0.04 0.05 0.28 -0.51 4.01 3.86 2yuaA1 GLY 24 HA3 0.02 0.17 0.89 -0.51 4.01 4.58 2yuaA1 VAL 25 H 0.06 0.08 0.16 -0.55 8.24 8.00 2yuaA1 VAL 25 HA 0.05 0.17 0.86 -0.75 4.13 4.46 2yuaA1 VAL 25 HB 0.08 -0.05 0.05 -0.04 2.12 2.16 2yuaA1 VAL 25 HG13 0.05 -0.02 -0.28 -0.04 0.97 0.67 2yuaA1 VAL 25 HG23 0.09 -0.01 0.00 -0.04 0.95 0.98 2yuaA1 PRO 26 HA 0.04 0.14 0.41 -0.51 4.44 4.52 2yuaA1 PRO 26 HB2 0.02 -0.14 0.02 -0.04 2.28 2.13 2yuaA1 PRO 26 HB3 0.02 0.12 0.10 -0.04 2.02 2.22 2yuaA1 PRO 26 HG2 0.05 -0.06 -0.01 -0.04 2.03 1.96 2yuaA1 PRO 26 HG3 0.03 0.12 0.04 -0.04 2.03 2.17 2yuaA1 PRO 26 HD2 0.06 0.00 0.25 -0.04 3.68 3.95 2yuaA1 PRO 26 HD3 0.04 0.27 0.21 -0.04 3.65 4.13 2yuaA1 SER 27 H -0.06 0.18 0.16 -0.55 8.46 8.19 2yuaA1 SER 27 HA -0.45 0.12 0.39 -0.75 4.49 3.79 2yuaA1 SER 27 HB2 -0.34 0.07 0.12 -0.04 3.95 3.75 2yuaA1 SER 27 HB3 -0.33 -0.01 0.14 -0.04 3.93 3.69 2yuaA1 THR 28 H 0.01 -0.06 -0.56 -0.55 8.28 7.12 2yuaA1 THR 28 HA 0.04 0.26 0.85 -0.75 4.39 4.79 2yuaA1 THR 28 HB -0.00 -0.01 -0.05 -0.04 4.32 4.21 2yuaA1 THR 28 HG23 0.01 -0.03 -0.10 -0.04 1.22 1.05 2yuaA1 ALA 29 H 0.09 0.44 -0.37 -0.55 8.40 8.01 2yuaA1 ALA 29 HA 0.04 0.01 0.32 -0.75 4.34 3.96 2yuaA1 ALA 29 HB3 0.08 0.05 0.07 -0.04 1.41 1.57 2yuaA1 THR 30 H 0.04 0.08 0.18 -0.55 8.28 8.03 2yuaA1 THR 30 HA 0.03 0.31 0.93 -0.75 4.39 4.91 2yuaA1 THR 30 HB 0.02 0.16 -0.01 -0.04 4.32 4.45 2yuaA1 THR 30 HG23 0.02 -0.06 0.01 -0.04 1.22 1.15 2yuaA1 GLN 31 H 0.03 0.25 0.11 -0.55 8.47 8.31 2yuaA1 GLN 31 HA 0.04 0.13 0.28 -0.75 4.36 4.05 2yuaA1 GLN 31 HB2 0.02 0.06 0.14 -0.04 2.15 2.33 2yuaA1 GLN 31 HB3 0.02 -0.08 0.12 -0.04 2.02 2.04 2yuaA1 GLN 31 HG2 0.02 0.02 -0.01 -0.04 2.40 2.39 2yuaA1 GLN 31 HG3 0.04 -0.01 -0.24 -0.04 2.39 2.14 2yuaA1 GLN 31 HE21 0.08 -0.16 -0.01 -0.04 6.97 6.84 2yuaA1 GLN 31 HE22 0.02 0.18 -0.05 -0.04 7.69 7.79 2yuaA1 ALA 32 H 0.02 0.08 -0.21 -0.55 8.40 7.75 2yuaA1 ALA 32 HA 0.02 0.06 0.34 -0.75 4.34 4.00 2yuaA1 ALA 32 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2yuaA1 GLN 33 H 0.03 0.20 -0.27 -0.55 8.47 7.89 2yuaA1 GLN 33 HA 0.02 0.07 0.48 -0.75 4.36 4.18 2yuaA1 GLN 33 HB2 0.04 -0.04 0.25 -0.04 2.15 2.36 2yuaA1 GLN 33 HB3 0.04 0.05 0.00 -0.04 2.02 2.07 2yuaA1 GLN 33 HG2 0.02 0.05 0.02 -0.04 2.40 2.44 2yuaA1 GLN 33 HG3 0.02 -0.06 0.07 -0.04 2.39 2.38 2yuaA1 GLN 33 HE21 0.02 0.04 0.03 -0.04 6.97 7.01 2yuaA1 GLN 33 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 2yuaA1 ILE 34 H 0.06 0.32 -0.01 -0.55 8.25 8.07 2yuaA1 ILE 34 HA 0.08 -0.02 0.25 -0.75 4.18 3.74 2yuaA1 ILE 34 HB 0.08 0.05 -0.06 -0.04 1.89 1.91 2yuaA1 ILE 34 HG12 0.03 0.02 -0.10 -0.04 1.49 1.40 2yuaA1 ILE 34 HG13 0.06 -0.09 -0.15 -0.04 1.21 0.99 2yuaA1 ILE 34 HG23 0.08 0.00 -0.18 -0.04 0.93 0.79 2yuaA1 ILE 34 HD13 0.03 0.01 -0.28 -0.04 0.88 0.61 2yuaA1 LYS 35 H 0.11 0.51 -0.75 -0.55 8.42 7.74 2yuaA1 LYS 35 HA 0.38 0.05 0.56 -0.75 4.32 4.56 2yuaA1 LYS 35 HB2 0.19 -0.01 0.00 -0.04 1.87 2.01 2yuaA1 LYS 35 HB3 0.08 0.06 0.13 -0.04 1.79 2.02 2yuaA1 LYS 35 HG2 0.02 -0.01 -0.20 -0.04 1.46 1.23 2yuaA1 LYS 35 HG3 0.48 -0.01 -0.00 -0.04 1.46 1.89 2yuaA1 LYS 35 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.63 2yuaA1 LYS 35 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2yuaA1 LYS 35 HE2 0.26 0.01 -0.01 -0.04 2.99 3.21 2yuaA1 LYS 35 HE3 0.16 0.02 -0.03 -0.04 2.99 3.10 2yuaA1 ALA 36 H 0.04 0.58 0.22 -0.55 8.40 8.70 2yuaA1 ALA 36 HA -0.06 -0.04 0.37 -0.75 4.34 3.86 2yuaA1 ALA 36 HB3 -0.02 0.05 0.15 -0.04 1.41 1.54 2yuaA1 ALA 37 H 0.06 0.67 -0.53 -0.55 8.40 8.05 2yuaA1 ALA 37 HA 0.00 0.05 0.40 -0.75 4.34 4.03 2yuaA1 ALA 37 HB3 0.04 0.03 -0.13 -0.04 1.41 1.31 2yuaA1 TYR 38 H 0.09 0.41 0.01 -0.55 8.29 8.25 2yuaA1 TYR 38 HA -0.18 -0.03 0.33 -0.75 4.56 3.93 2yuaA1 TYR 38 HB2 -0.40 -0.01 0.15 -0.04 3.06 2.76 2yuaA1 TYR 38 HB3 -0.69 0.13 0.24 -0.04 2.98 2.62 2yuaA1 TYR 38 HD2 -0.73 -0.01 -0.04 -0.04 7.15 6.33 2yuaA1 TYR 38 HE2 -0.36 -0.02 -0.04 -0.04 6.85 6.39 2yuaA1 TYR 39 H 0.13 0.56 -0.33 -0.55 8.29 8.10 2yuaA1 TYR 39 HA -0.43 -0.03 0.36 -0.75 4.56 3.71 2yuaA1 TYR 39 HB2 -0.08 0.16 0.06 -0.04 3.06 3.15 2yuaA1 TYR 39 HB3 -0.09 -0.04 -0.04 -0.04 2.98 2.77 2yuaA1 TYR 39 HD2 -0.01 0.11 -0.03 -0.04 7.15 7.19 2yuaA1 TYR 39 HE2 0.11 -0.02 -0.02 -0.04 6.85 6.89 2yuaA1 ARG 40 H -0.01 0.50 -0.12 -0.55 8.46 8.28 2yuaA1 ARG 40 HA -0.05 -0.07 0.39 -0.75 4.34 3.86 2yuaA1 ARG 40 HB2 -0.05 0.22 0.25 -0.04 1.90 2.28 2yuaA1 ARG 40 HB3 -0.06 -0.08 0.03 -0.04 1.80 1.65 2yuaA1 ARG 40 HG2 -0.04 0.12 0.19 -0.04 1.67 1.89 2yuaA1 ARG 40 HG3 -0.04 -0.04 0.07 -0.04 1.67 1.61 2yuaA1 ARG 40 HD2 -0.09 -0.04 0.02 -0.04 3.22 3.07 2yuaA1 ARG 40 HD3 -0.10 -0.02 0.03 -0.04 3.22 3.09 2yuaA1 GLN 41 H -0.13 0.47 -0.15 -0.55 8.47 8.11 2yuaA1 GLN 41 HA -0.10 -0.03 0.34 -0.75 4.36 3.82 2yuaA1 GLN 41 HB2 -0.22 0.23 0.15 -0.04 2.15 2.27 2yuaA1 GLN 41 HB3 -0.10 -0.06 -0.03 -0.04 2.02 1.79 2yuaA1 GLN 41 HG2 -0.03 -0.08 -0.05 -0.04 2.40 2.20 2yuaA1 GLN 41 HG3 -0.03 -0.02 0.02 -0.04 2.39 2.32 2yuaA1 GLN 41 HE21 -0.04 -0.09 -0.03 -0.04 6.97 6.77 2yuaA1 GLN 41 HE22 -0.03 0.01 0.03 -0.04 7.69 7.67 2yuaA1 CYS 42 H -0.36 0.43 -0.20 -0.55 8.50 7.83 2yuaA1 CYS 42 HA -0.09 0.07 0.38 -0.75 4.58 4.19 2yuaA1 CYS 42 HB2 -0.37 0.19 0.22 -0.04 2.97 2.98 2yuaA1 CYS 42 HB3 -0.29 -0.08 -0.01 -0.04 2.97 2.55 2yuaA1 PHE 43 H -0.06 0.49 -0.01 -0.55 8.34 8.21 2yuaA1 PHE 43 HA -0.19 -0.08 0.27 -0.75 4.62 3.87 2yuaA1 PHE 43 HB2 -0.01 -0.05 0.09 -0.04 3.15 3.14 2yuaA1 PHE 43 HB3 -0.09 0.16 0.15 -0.04 3.06 3.23 2yuaA1 PHE 43 HD2 -0.00 0.03 -0.18 -0.04 7.28 7.08 2yuaA1 PHE 43 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.27 2yuaA1 PHE 43 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.23 2yuaA1 LEU 44 H 0.01 0.54 -0.33 -0.55 8.37 8.04 2yuaA1 LEU 44 HA -0.09 -0.08 0.37 -0.75 4.35 3.79 2yuaA1 LEU 44 HB2 -0.35 0.33 0.20 -0.04 1.64 1.78 2yuaA1 LEU 44 HB3 -1.02 -0.12 -0.00 -0.04 1.64 0.45 2yuaA1 LEU 44 HG -0.02 0.00 0.02 -0.04 1.64 1.60 2yuaA1 LEU 44 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.65 2yuaA1 LEU 44 HD23 -0.16 -0.03 0.01 -0.04 0.89 0.66 2yuaA1 TYR 45 H -0.20 0.56 -0.05 -0.55 8.29 8.05 2yuaA1 TYR 45 HA -0.07 0.02 1.00 -0.75 4.56 4.77 2yuaA1 TYR 45 HB2 0.06 0.04 0.14 -0.04 3.06 3.27 2yuaA1 TYR 45 HB3 -0.05 -0.10 0.02 -0.04 2.98 2.80 2yuaA1 TYR 45 HD2 0.02 0.06 -0.01 -0.04 7.15 7.18 2yuaA1 TYR 45 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 2yuaA1 HIS 46 H 0.06 0.06 0.14 -0.55 8.41 8.12 2yuaA1 HIS 46 HA -0.04 0.30 0.78 -0.75 4.63 4.91 2yuaA1 HIS 46 HB2 -0.10 -0.04 0.16 -0.04 3.26 3.24 2yuaA1 HIS 46 HB3 -0.08 -0.22 0.09 -0.04 3.20 2.95 2yuaA1 HIS 46 HD2 -0.31 0.13 0.03 -0.04 6.97 6.77 2yuaA1 HIS 46 HE1 -0.01 -0.03 -0.07 -0.04 7.75 7.60 2yuaA1 PRO 47 HA -0.23 0.13 0.36 -0.51 4.44 4.19 2yuaA1 PRO 47 HB2 -0.05 0.05 0.00 -0.04 2.28 2.24 2yuaA1 PRO 47 HB3 -0.14 0.05 0.09 -0.04 2.02 1.98 2yuaA1 PRO 47 HG2 0.03 0.01 0.01 -0.04 2.03 2.04 2yuaA1 PRO 47 HG3 0.06 0.07 0.06 -0.04 2.03 2.18 2yuaA1 PRO 47 HD2 0.28 0.06 0.22 -0.04 3.68 4.20 2yuaA1 PRO 47 HD3 0.05 0.24 0.20 -0.04 3.65 4.10 2yuaA1 ASP 48 H 0.00 -0.04 -0.44 -0.55 8.40 7.38 2yuaA1 ASP 48 HA -0.04 0.22 0.65 -0.75 4.63 4.70 2yuaA1 ASP 48 HB2 -0.07 -0.07 0.05 -0.04 2.71 2.57 2yuaA1 ASP 48 HB3 -0.05 0.03 -0.07 -0.04 2.70 2.57 2yuaA1 ARG 49 H -0.01 -0.04 -0.11 -0.55 8.46 7.75 2yuaA1 ARG 49 HA -0.03 0.06 0.37 -0.75 4.34 3.99 2yuaA1 ARG 49 HB2 0.02 -0.05 0.22 -0.04 1.90 2.05 2yuaA1 ARG 49 HB3 0.00 0.01 0.05 -0.04 1.80 1.82 2yuaA1 ARG 49 HG2 -0.05 -0.05 0.05 -0.04 1.67 1.58 2yuaA1 ARG 49 HG3 -0.03 0.09 0.09 -0.04 1.67 1.78 2yuaA1 ARG 49 HD2 -0.02 0.02 0.04 -0.04 3.22 3.22 2yuaA1 ARG 49 HD3 -0.03 -0.01 0.04 -0.04 3.22 3.18 2yuaA1 ASN 50 H -0.03 0.28 -0.04 -0.55 8.53 8.19 2yuaA1 ASN 50 HA -0.04 -0.08 0.35 -0.75 4.76 4.23 2yuaA1 ASN 50 HB2 -0.12 0.17 0.07 -0.04 2.88 2.96 2yuaA1 ASN 50 HB3 -0.10 -0.18 0.02 -0.04 2.79 2.48 2yuaA1 ASN 50 HD21 -0.04 0.63 0.11 -0.04 7.03 7.68 2yuaA1 ASN 50 HD22 0.11 -0.06 0.09 -0.04 7.74 7.84 2yuaA1 SER 51 H -0.04 0.17 0.40 -0.55 8.46 8.44 2yuaA1 SER 51 HA -0.04 0.19 0.45 -0.75 4.49 4.34 2yuaA1 SER 51 HB2 -0.03 -0.13 0.18 -0.04 3.95 3.93 2yuaA1 SER 51 HB3 -0.03 -0.03 0.04 -0.04 3.93 3.88 2yuaA1 GLY 52 H -0.04 0.01 -0.09 -0.55 8.43 7.77 2yuaA1 GLY 52 HA2 -0.04 0.26 0.62 -0.51 4.01 4.34 2yuaA1 GLY 52 HA3 -0.03 0.01 0.32 -0.51 4.01 3.80 2yuaA1 SER 53 H -0.06 0.25 -0.16 -0.55 8.46 7.94 2yuaA1 SER 53 HA -0.06 0.14 0.74 -0.75 4.49 4.55 2yuaA1 SER 53 HB2 -0.09 0.03 0.04 -0.04 3.95 3.90 2yuaA1 SER 53 HB3 -0.12 0.03 -0.00 -0.04 3.93 3.80 2yuaA1 ALA 54 H -0.05 0.12 0.20 -0.55 8.40 8.12 2yuaA1 ALA 54 HA -0.04 0.27 0.78 -0.75 4.34 4.60 2yuaA1 ALA 54 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 2yuaA1 GLU 55 H -0.06 0.11 0.16 -0.55 8.60 8.26 2yuaA1 GLU 55 HA -0.04 0.11 0.41 -0.75 4.29 4.03 2yuaA1 GLU 55 HB2 -0.08 -0.05 0.16 -0.04 2.09 2.08 2yuaA1 GLU 55 HB3 -0.07 0.09 -0.02 -0.04 1.99 1.94 2yuaA1 GLU 55 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 2yuaA1 GLU 55 HG3 -0.03 -0.01 0.08 -0.04 2.34 2.34 2yuaA1 ALA 56 H -0.15 -0.00 -0.25 -0.55 8.40 7.45 2yuaA1 ALA 56 HA -0.27 0.11 0.33 -0.75 4.34 3.76 2yuaA1 ALA 56 HB3 -0.37 0.04 -0.04 -0.04 1.41 1.00 2yuaA1 ALA 57 H -0.08 0.04 -0.57 -0.55 8.40 7.26 2yuaA1 ALA 57 HA -0.02 0.08 0.29 -0.75 4.34 3.94 2yuaA1 ALA 57 HB3 -0.02 0.07 0.09 -0.04 1.41 1.50 2yuaA1 GLU 58 H -0.00 0.43 -0.12 -0.55 8.60 8.36 2yuaA1 GLU 58 HA 0.03 0.04 0.36 -0.75 4.29 3.97 2yuaA1 GLU 58 HB2 0.00 0.07 0.18 -0.04 2.09 2.30 2yuaA1 GLU 58 HB3 0.02 -0.01 -0.00 -0.04 1.99 1.95 2yuaA1 GLU 58 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 2yuaA1 GLU 58 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 2yuaA1 ARG 59 H 0.02 0.45 -0.03 -0.55 8.46 8.34 2yuaA1 ARG 59 HA 0.04 -0.05 0.36 -0.75 4.34 3.93 2yuaA1 ARG 59 HB2 0.02 0.09 0.15 -0.04 1.90 2.11 2yuaA1 ARG 59 HB3 0.07 0.08 0.05 -0.04 1.80 1.96 2yuaA1 ARG 59 HG2 0.07 -0.01 -0.04 -0.04 1.67 1.66 2yuaA1 ARG 59 HG3 0.04 -0.05 0.05 -0.04 1.67 1.67 2yuaA1 ARG 59 HD2 0.07 -0.00 -0.01 -0.04 3.22 3.24 2yuaA1 ARG 59 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 2yuaA1 PHE 60 H 0.18 0.68 -0.29 -0.55 8.34 8.35 2yuaA1 PHE 60 HA 0.04 -0.04 0.35 -0.75 4.62 4.21 2yuaA1 PHE 60 HB2 -0.00 0.14 0.08 -0.04 3.15 3.32 2yuaA1 PHE 60 HB3 0.00 0.12 0.10 -0.04 3.06 3.24 2yuaA1 PHE 60 HD2 0.03 0.01 -0.08 -0.04 7.28 7.20 2yuaA1 PHE 60 HE2 -0.03 0.07 0.01 -0.04 7.38 7.40 2yuaA1 PHE 60 HZ -0.02 -0.04 0.01 -0.04 7.32 7.23 2yuaA1 THR 61 H 0.15 0.57 -0.15 -0.55 8.28 8.30 2yuaA1 THR 61 HA 0.05 -0.00 0.40 -0.75 4.39 4.09 2yuaA1 THR 61 HB 0.05 0.12 0.19 -0.04 4.32 4.64 2yuaA1 THR 61 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.11 2yuaA1 ARG 62 H 0.02 0.45 -0.10 -0.55 8.46 8.28 2yuaA1 ARG 62 HA -0.01 -0.00 0.43 -0.75 4.34 4.01 2yuaA1 ARG 62 HB2 0.02 0.13 0.18 -0.04 1.90 2.18 2yuaA1 ARG 62 HB3 0.00 -0.07 -0.04 -0.04 1.80 1.66 2yuaA1 ARG 62 HG2 0.01 -0.02 0.01 -0.04 1.67 1.63 2yuaA1 ARG 62 HG3 0.02 0.04 -0.02 -0.04 1.67 1.66 2yuaA1 ARG 62 HD2 0.02 0.01 -0.03 -0.04 3.22 3.17 2yuaA1 ARG 62 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 2yuaA1 ILE 63 H -0.02 0.80 0.02 -0.55 8.25 8.50 2yuaA1 ILE 63 HA -0.02 -0.07 0.32 -0.75 4.18 3.65 2yuaA1 ILE 63 HB -0.19 0.15 0.15 -0.04 1.89 1.96 2yuaA1 ILE 63 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.39 2yuaA1 ILE 63 HG13 0.01 0.18 0.01 -0.04 1.21 1.37 2yuaA1 ILE 63 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.70 2yuaA1 ILE 63 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.77 2yuaA1 SER 64 H -0.18 0.58 -0.15 -0.55 8.46 8.16 2yuaA1 SER 64 HA 0.02 -0.02 0.32 -0.75 4.49 4.05 2yuaA1 SER 64 HB2 -0.05 -0.04 -0.00 -0.04 3.95 3.82 2yuaA1 SER 64 HB3 -0.19 0.03 0.11 -0.04 3.93 3.84 2yuaA1 GLN 65 H -0.04 0.40 -0.35 -0.55 8.47 7.93 2yuaA1 GLN 65 HA -0.05 0.02 0.38 -0.75 4.36 3.95 2yuaA1 GLN 65 HB2 -0.04 0.13 0.18 -0.04 2.15 2.39 2yuaA1 GLN 65 HB3 -0.04 -0.14 0.08 -0.04 2.02 1.88 2yuaA1 GLN 65 HG2 -0.02 -0.01 0.10 -0.04 2.40 2.42 2yuaA1 GLN 65 HG3 -0.02 0.22 0.27 -0.04 2.39 2.81 2yuaA1 GLN 65 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.86 2yuaA1 GLN 65 HE22 -0.02 -0.01 0.03 -0.04 7.69 7.64 2yuaA1 ALA 66 H -0.04 0.55 -0.08 -0.55 8.40 8.29 2yuaA1 ALA 66 HA -0.12 -0.13 0.47 -0.75 4.34 3.81 2yuaA1 ALA 66 HB3 -0.03 0.06 0.18 -0.04 1.41 1.57 2yuaA1 TYR 67 H 0.01 0.50 -0.26 -0.55 8.29 7.99 2yuaA1 TYR 67 HA -0.23 0.02 0.57 -0.75 4.56 4.16 2yuaA1 TYR 67 HB2 -0.49 -0.03 0.10 -0.04 3.06 2.61 2yuaA1 TYR 67 HB3 -0.66 0.10 0.13 -0.04 2.98 2.51 2yuaA1 TYR 67 HD2 -0.70 0.03 0.04 -0.04 7.15 6.47 2yuaA1 TYR 67 HE2 -0.11 -0.02 -0.04 -0.04 6.85 6.64 2yuaA1 VAL 68 H -0.12 0.33 -0.76 -0.55 8.24 7.14 2yuaA1 VAL 68 HA -0.20 0.18 0.96 -0.75 4.13 4.31 2yuaA1 VAL 68 HB -0.09 0.10 0.26 -0.04 2.12 2.34 2yuaA1 VAL 68 HG13 -0.08 -0.00 -0.10 -0.04 0.97 0.75 2yuaA1 VAL 68 HG23 -0.09 -0.01 -0.23 -0.04 0.95 0.57 2yuaA1 VAL 69 H -0.13 0.47 0.23 -0.55 8.24 8.26 2yuaA1 VAL 69 HA -0.09 0.06 0.43 -0.75 4.13 3.77 2yuaA1 VAL 69 HB -0.20 0.01 0.10 -0.04 2.12 1.99 2yuaA1 VAL 69 HG13 -0.18 -0.01 -0.08 -0.04 0.97 0.67 2yuaA1 VAL 69 HG23 -0.10 0.02 0.03 -0.04 0.95 0.85 2yuaA1 LEU 70 H -0.18 0.25 -0.08 -0.55 8.37 7.81 2yuaA1 LEU 70 HA -0.11 0.15 0.72 -0.75 4.35 4.36 2yuaA1 LEU 70 HB2 -0.16 0.12 -0.04 -0.04 1.64 1.53 2yuaA1 LEU 70 HB3 -0.15 -0.03 -0.02 -0.04 1.64 1.40 2yuaA1 LEU 70 HG -0.33 -0.10 -0.00 -0.04 1.64 1.16 2yuaA1 LEU 70 HD13 -0.53 -0.02 -0.12 -0.04 0.93 0.22 2yuaA1 LEU 70 HD23 -0.57 -0.00 -0.11 -0.04 0.89 0.17 2yuaA1 GLY 71 H -0.22 -0.01 -0.49 -0.55 8.43 7.17 2yuaA1 GLY 71 HA2 -0.43 -0.01 0.22 -0.51 4.01 3.28 2yuaA1 GLY 71 HA3 -0.48 0.24 0.10 -0.51 4.01 3.36 2yuaA1 SER 72 H -0.15 0.21 -0.63 -0.55 8.46 7.35 2yuaA1 SER 72 HA -0.09 0.13 0.88 -0.75 4.49 4.66 2yuaA1 SER 72 HB2 -0.10 0.11 -0.03 -0.04 3.95 3.89 2yuaA1 SER 72 HB3 -0.06 -0.10 -0.00 -0.04 3.93 3.72 2yuaA1 ALA 73 H -0.04 0.17 0.13 -0.55 8.40 8.11 2yuaA1 ALA 73 HA -0.01 0.13 0.34 -0.75 4.34 4.06 2yuaA1 ALA 73 HB3 -0.01 0.02 0.11 -0.04 1.41 1.50 2yuaA1 THR 74 H -0.01 0.09 -0.05 -0.55 8.28 7.76 2yuaA1 THR 74 HA 0.00 0.05 0.32 -0.75 4.39 4.01 2yuaA1 THR 74 HB -0.01 -0.06 0.06 -0.04 4.32 4.26 2yuaA1 THR 74 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.10 2yuaA1 LEU 75 H -0.02 0.07 -0.27 -0.55 8.37 7.61 2yuaA1 LEU 75 HA 0.01 -0.08 0.38 -0.75 4.35 3.91 2yuaA1 LEU 75 HB2 -0.04 0.31 0.20 -0.04 1.64 2.07 2yuaA1 LEU 75 HB3 -0.01 -0.05 0.14 -0.04 1.64 1.67 2yuaA1 LEU 75 HG -0.03 -0.15 0.04 -0.04 1.64 1.46 2yuaA1 LEU 75 HD13 -0.07 -0.04 0.03 -0.04 0.93 0.81 2yuaA1 LEU 75 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 2yuaA1 ARG 76 H -0.00 0.50 0.01 -0.55 8.46 8.42 2yuaA1 ARG 76 HA 0.07 -0.05 0.37 -0.75 4.34 3.98 2yuaA1 ARG 76 HB2 0.01 0.12 0.19 -0.04 1.90 2.18 2yuaA1 ARG 76 HB3 0.04 0.03 0.11 -0.04 1.80 1.94 2yuaA1 ARG 76 HG2 0.14 -0.03 -0.01 -0.04 1.67 1.72 2yuaA1 ARG 76 HG3 0.10 -0.05 0.04 -0.04 1.67 1.71 2yuaA1 ARG 76 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.19 2yuaA1 ARG 76 HD3 0.08 -0.02 -0.04 -0.04 3.22 3.20 2yuaA1 ARG 77 H 0.04 0.52 -0.29 -0.55 8.46 8.17 2yuaA1 ARG 77 HA 0.05 0.01 0.47 -0.75 4.34 4.12 2yuaA1 ARG 77 HB2 0.02 0.21 0.18 -0.04 1.90 2.27 2yuaA1 ARG 77 HB3 0.02 -0.07 0.04 -0.04 1.80 1.75 2yuaA1 ARG 77 HG2 0.02 -0.03 0.02 -0.04 1.67 1.64 2yuaA1 ARG 77 HG3 0.03 0.03 -0.01 -0.04 1.67 1.68 2yuaA1 ARG 77 HD2 0.01 -0.06 -0.22 -0.04 3.22 2.90 2yuaA1 ARG 77 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.17 2yuaA1 LYS 78 H 0.05 0.58 0.07 -0.55 8.42 8.56 2yuaA1 LYS 78 HA 0.03 0.02 0.44 -0.75 4.32 4.06 2yuaA1 LYS 78 HB2 0.06 0.11 0.26 -0.04 1.87 2.26 2yuaA1 LYS 78 HB3 0.04 -0.13 -0.07 -0.04 1.79 1.59 2yuaA1 LYS 78 HG2 0.02 -0.02 -0.02 -0.04 1.46 1.39 2yuaA1 LYS 78 HG3 0.02 0.16 -0.12 -0.04 1.46 1.49 2yuaA1 LYS 78 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.53 2yuaA1 LYS 78 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 2yuaA1 LYS 78 HE2 0.01 0.01 -0.06 -0.04 2.99 2.90 2yuaA1 LYS 78 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.89 2yuaA1 TYR 79 H 0.17 0.59 0.05 -0.55 8.29 8.55 2yuaA1 TYR 79 HA 0.02 -0.11 0.43 -0.75 4.56 4.14 2yuaA1 TYR 79 HB2 0.03 -0.05 0.09 -0.04 3.06 3.10 2yuaA1 TYR 79 HB3 0.07 0.17 0.05 -0.04 2.98 3.23 2yuaA1 TYR 79 HD2 0.07 -0.01 -0.08 -0.04 7.15 7.10 2yuaA1 TYR 79 HE2 0.09 0.04 0.05 -0.04 6.85 6.98 2yuaA1 ASP 80 H 0.14 0.35 -0.57 -0.55 8.40 7.77 2yuaA1 ASP 80 HA 0.07 0.01 0.43 -0.75 4.63 4.38 2yuaA1 ASP 80 HB2 0.09 0.12 0.20 -0.04 2.71 3.08 2yuaA1 ASP 80 HB3 0.04 0.21 0.21 -0.04 2.70 3.13 2yuaA1 ARG 81 H 0.00 0.45 -0.05 -0.55 8.46 8.30 2yuaA1 ARG 81 HA -0.03 0.12 0.73 -0.75 4.34 4.41 2yuaA1 ARG 81 HB2 -0.01 -0.03 0.06 -0.04 1.90 1.87 2yuaA1 ARG 81 HB3 -0.02 -0.04 0.15 -0.04 1.80 1.85 2yuaA1 ARG 81 HG2 0.01 0.34 0.19 -0.04 1.67 2.17 2yuaA1 ARG 81 HG3 0.00 -0.08 0.04 -0.04 1.67 1.59 2yuaA1 ARG 81 HD2 0.00 0.00 -0.25 -0.04 3.22 2.93 2yuaA1 ARG 81 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2yuaA1 GLY 82 H -0.11 0.24 -0.52 -0.55 8.43 7.49 2yuaA1 GLY 82 HA2 -0.23 0.03 0.33 -0.51 4.01 3.63 2yuaA1 GLY 82 HA3 -0.12 0.07 0.54 -0.51 4.01 3.99 2yuaA1 LEU 83 H -0.03 0.58 -0.06 -0.55 8.37 8.32 2yuaA1 LEU 83 HA -0.02 0.17 0.60 -0.75 4.35 4.35 2yuaA1 LEU 83 HB2 0.01 -0.13 0.03 -0.04 1.64 1.51 2yuaA1 LEU 83 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.58 2yuaA1 LEU 83 HG -0.02 0.05 -0.20 -0.04 1.64 1.43 2yuaA1 LEU 83 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 2yuaA1 LEU 83 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 2yuaA1 LEU 84 H 0.03 0.02 -0.36 -0.55 8.37 7.51 2yuaA1 LEU 84 HA 0.05 -0.00 0.37 -0.75 4.35 4.02 2yuaA1 LEU 84 HB2 0.19 -0.07 0.06 -0.04 1.64 1.77 2yuaA1 LEU 84 HB3 0.28 0.05 0.00 -0.04 1.64 1.92 2yuaA1 LEU 84 HG 0.09 0.03 -0.06 -0.04 1.64 1.65 2yuaA1 LEU 84 HD13 0.04 0.00 0.03 -0.04 0.93 0.96 2yuaA1 LEU 84 HD23 0.14 0.01 -0.04 -0.04 0.89 0.95 2yuaA1 SER 85 H 0.03 0.12 0.22 -0.55 8.46 8.28 2yuaA1 SER 85 HA 0.02 0.25 0.73 -0.75 4.49 4.73 2yuaA1 SER 85 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 2yuaA1 SER 85 HB3 0.00 -0.16 0.12 -0.04 3.93 3.85 2yuaA1 ASP 86 H 0.01 0.25 0.15 -0.55 8.40 8.26 2yuaA1 ASP 86 HA 0.01 0.09 0.41 -0.75 4.63 4.39 2yuaA1 ASP 86 HB2 0.01 0.07 0.02 -0.04 2.71 2.76 2yuaA1 ASP 86 HB3 0.01 0.07 0.15 -0.04 2.70 2.89 2yuaA1 GLU 87 H 0.00 0.13 -0.09 -0.55 8.60 8.09 2yuaA1 GLU 87 HA -0.00 0.07 0.32 -0.75 4.29 3.92 2yuaA1 GLU 87 HB2 0.00 -0.02 0.01 -0.04 2.09 2.04 2yuaA1 GLU 87 HB3 -0.00 0.06 0.00 -0.04 1.99 2.01 2yuaA1 GLU 87 HG2 -0.00 0.03 0.06 -0.04 2.34 2.39 2yuaA1 GLU 87 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.32 2yuaA1 ASP 88 H 0.01 0.19 -0.65 -0.55 8.40 7.39 2yuaA1 ASP 88 HA -0.01 0.07 0.53 -0.75 4.63 4.47 2yuaA1 ASP 88 HB2 0.01 0.15 0.21 -0.04 2.71 3.04 2yuaA1 ASP 88 HB3 -0.00 0.03 0.01 -0.04 2.70 2.70 2yuaA1 LEU 89 H 0.00 0.25 0.14 -0.55 8.37 8.22 2yuaA1 LEU 89 HA -0.02 0.01 0.37 -0.75 4.35 3.96 2yuaA1 LEU 89 HB2 0.00 -0.02 0.19 -0.04 1.64 1.77 2yuaA1 LEU 89 HB3 -0.00 0.00 0.02 -0.04 1.64 1.61 2yuaA1 LEU 89 HG 0.01 0.02 0.00 -0.04 1.64 1.64 2yuaA1 LEU 89 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 2yuaA1 LEU 89 HD23 -0.02 0.00 -0.00 -0.04 0.89 0.83 2yuaA1 ARG 90 H -0.00 0.44 -0.17 -0.55 8.46 8.18 2yuaA1 ARG 90 HA -0.00 0.10 0.53 -0.75 4.34 4.21 2yuaA1 ARG 90 HB2 0.00 0.01 -0.08 -0.04 1.90 1.79 2yuaA1 ARG 90 HB3 0.00 -0.08 -0.04 -0.04 1.80 1.64 2yuaA1 ARG 90 HG2 0.00 -0.00 -0.27 -0.04 1.67 1.36 2yuaA1 ARG 90 HG3 -0.00 0.13 -0.17 -0.04 1.67 1.59 2yuaA1 ARG 90 HD2 0.00 -0.06 -0.08 -0.04 3.22 3.04 2yuaA1 ARG 90 HD3 0.00 0.04 -0.12 -0.04 3.22 3.10 2yuaA1 GLY 91 H -0.01 0.24 -0.26 -0.55 8.43 7.86 2yuaA1 GLY 91 HA2 -0.01 0.02 0.48 -0.51 4.01 3.99 2yuaA1 GLY 91 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 2yuaA1 PRO 92 HA -0.00 0.12 0.34 -0.51 4.44 4.39 2yuaA1 PRO 92 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.22 2yuaA1 PRO 92 HB3 -0.00 0.00 0.05 -0.04 2.02 2.03 2yuaA1 PRO 92 HG2 -0.00 0.01 0.05 -0.04 2.03 2.04 2yuaA1 PRO 92 HG3 -0.00 -0.03 0.06 -0.04 2.03 2.02 2yuaA1 PRO 92 HD2 -0.00 0.12 0.25 -0.04 3.68 4.00 2yuaA1 PRO 92 HD3 -0.00 0.05 0.17 -0.04 3.65 3.83 2yuaA1 GLY 93 H -0.00 0.06 -0.25 -0.55 8.43 7.69 2yuaA1 GLY 93 HA2 -0.00 0.02 0.38 -0.51 4.01 3.90 2yuaA1 GLY 93 HA3 -0.00 -0.03 0.28 -0.51 4.01 3.74 2yuaA1 SER 94 H -0.00 0.28 0.35 -0.55 8.46 8.54 2yuaA1 SER 94 HA -0.00 0.09 0.82 -0.75 4.49 4.65 2yuaA1 SER 94 HB2 -0.00 0.04 0.07 -0.04 3.95 4.02 2yuaA1 SER 94 HB3 0.00 -0.07 0.00 -0.04 3.93 3.82 2yuaA1 GLY 95 H -0.00 0.13 0.06 -0.55 8.43 8.07 2yuaA1 GLY 95 HA2 0.00 0.04 0.32 -0.51 4.01 3.86 2yuaA1 GLY 95 HA3 0.00 0.19 0.92 -0.51 4.01 4.61 2yuaA1 PRO 96 HA -0.00 0.03 0.43 -0.51 4.44 4.39 2yuaA1 PRO 96 HB2 0.00 0.09 0.06 -0.04 2.28 2.39 2yuaA1 PRO 96 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 2yuaA1 PRO 96 HG2 0.00 0.04 0.11 -0.04 2.03 2.15 2yuaA1 PRO 96 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2yuaA1 PRO 96 HD2 0.00 0.12 0.17 -0.04 3.68 3.93 2yuaA1 PRO 96 HD3 0.00 0.04 0.19 -0.04 3.65 3.84 2yuaA1 SER 97 H -0.00 0.15 0.23 -0.55 8.46 8.30 2yuaA1 SER 97 HA 0.00 -0.00 0.31 -0.75 4.49 4.04 2yuaA1 SER 97 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.97 2yuaA1 SER 97 HB3 0.00 -0.03 0.01 -0.04 3.93 3.87 2yuaA1 SER 98 H 0.00 0.16 0.12 -0.55 8.46 8.20 2yuaA1 SER 98 HA 0.00 -0.02 0.52 -0.75 4.49 4.24 2yuaA1 SER 98 HB2 0.00 0.12 -0.07 -0.04 3.95 3.95 2yuaA1 SER 98 HB3 0.00 -0.06 -0.04 -0.04 3.93 3.80 2yuaA1 GLY 99 H 0.00 0.16 0.04 -0.55 8.43 8.09 2yuaA1 GLY 99 HA2 0.00 0.05 0.18 -0.51 4.01 3.73 2yuaA1 GLY 99 HA3 0.00 0.28 0.79 -0.51 4.01 4.57