============================================================================= 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. HIS 8 0.900 -7.850 -14.202 7.564 -99.200 -91.000 TYR 9 0.840 -8.487 -9.891 2.141 -99.200 -91.000 PHE 11 1.000 -5.768 -12.918 0.226 -99.200 -91.000 HIS 13 0.900 -4.776 -9.956 5.806 -99.200 -91.000 HIS 25 0.900 17.497 15.109 8.520 -99.200 -91.000 HIS 45 0.900 -4.855 -12.814 -8.947 -99.200 -91.000 TYR 52 0.840 5.898 -2.994 -7.760 -99.200 -91.000 TRP 77 1.040 -2.867 3.427 1.173 -99.200 -91.000 TRP6 77 1.020 -0.918 3.345 2.479 -99.200 -91.000 TYR 87 0.840 3.693 4.909 -10.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujdA1 GLY 1 HA2 -0.01 -0.09 0.20 -0.51 4.01 3.61 1ujdA1 GLY 1 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.58 1ujdA1 SER 2 H -0.01 0.12 0.03 -0.55 8.46 8.06 1ujdA1 SER 2 HA -0.01 0.10 0.51 -0.75 4.49 4.33 1ujdA1 SER 2 HB2 -0.00 -0.03 -0.20 -0.04 3.95 3.68 1ujdA1 SER 2 HB3 -0.01 -0.04 -0.07 -0.04 3.93 3.77 1ujdA1 SER 3 H -0.02 0.13 0.14 -0.55 8.46 8.17 1ujdA1 SER 3 HA -0.04 0.24 0.91 -0.75 4.49 4.85 1ujdA1 SER 3 HB2 -0.06 0.02 -0.04 -0.04 3.95 3.83 1ujdA1 SER 3 HB3 -0.03 -0.01 -0.02 -0.04 3.93 3.82 1ujdA1 GLY 4 H -0.03 0.20 -0.06 -0.55 8.43 7.99 1ujdA1 GLY 4 HA2 -0.01 0.19 0.78 -0.51 4.01 4.46 1ujdA1 GLY 4 HA3 -0.02 -0.01 0.30 -0.51 4.01 3.78 1ujdA1 SER 5 H -0.02 0.14 0.12 -0.55 8.46 8.15 1ujdA1 SER 5 HA -0.01 0.05 0.58 -0.75 4.49 4.36 1ujdA1 SER 5 HB2 -0.01 0.03 0.22 -0.04 3.95 4.15 1ujdA1 SER 5 HB3 -0.01 0.01 0.07 -0.04 3.93 3.97 1ujdA1 SER 6 H -0.01 0.15 0.18 -0.55 8.46 8.24 1ujdA1 SER 6 HA 0.00 -0.03 0.38 -0.75 4.49 4.09 1ujdA1 SER 6 HB2 -0.01 -0.03 -0.38 -0.04 3.95 3.49 1ujdA1 SER 6 HB3 -0.00 0.05 0.06 -0.04 3.93 3.99 1ujdA1 GLY 7 H 0.02 0.12 -0.03 -0.55 8.43 7.99 1ujdA1 GLY 7 HA2 -0.08 0.24 0.77 -0.51 4.01 4.44 1ujdA1 GLY 7 HA3 -0.03 -0.00 0.27 -0.51 4.01 3.74 1ujdA1 HIS 8 H 0.00 0.18 -0.07 -0.55 8.41 7.98 1ujdA1 HIS 8 HA 0.02 0.18 0.90 -0.75 4.63 4.98 1ujdA1 HIS 8 HB2 0.02 -0.05 -0.00 -0.04 3.26 3.19 1ujdA1 HIS 8 HB3 -0.04 0.02 0.01 -0.04 3.20 3.14 1ujdA1 HIS 8 HD2 -0.01 -0.06 -0.03 -0.04 6.97 6.83 1ujdA1 HIS 8 HE1 0.21 -0.07 0.08 -0.04 7.75 7.93 1ujdA1 TYR 9 H -1.00 0.15 0.16 -0.55 8.29 7.05 1ujdA1 TYR 9 HA -0.57 0.22 0.88 -0.75 4.56 4.34 1ujdA1 TYR 9 HB2 -0.92 0.09 0.08 -0.04 3.06 2.27 1ujdA1 TYR 9 HB3 -2.07 -0.20 0.09 -0.04 2.98 0.76 1ujdA1 TYR 9 HD2 -0.75 -0.04 -0.06 -0.04 7.15 6.26 1ujdA1 TYR 9 HE2 -0.03 0.02 -0.10 -0.04 6.85 6.69 1ujdA1 ILE 10 H -0.51 0.12 0.15 -0.55 8.25 7.46 1ujdA1 ILE 10 HA -0.18 0.15 0.55 -0.75 4.18 3.94 1ujdA1 ILE 10 HB -0.04 0.02 0.09 -0.04 1.89 1.93 1ujdA1 ILE 10 HG12 -0.07 -0.06 0.09 -0.04 1.49 1.41 1ujdA1 ILE 10 HG13 0.10 0.04 -0.19 -0.04 1.21 1.12 1ujdA1 ILE 10 HG23 -0.11 0.02 0.00 -0.04 0.93 0.80 1ujdA1 ILE 10 HD13 0.07 0.01 -0.01 -0.04 0.88 0.90 1ujdA1 PHE 11 H -0.97 -0.05 -0.11 -0.55 8.34 6.65 1ujdA1 PHE 11 HA 0.04 0.26 0.85 -0.75 4.62 5.01 1ujdA1 PHE 11 HB2 0.02 0.11 0.01 -0.04 3.15 3.25 1ujdA1 PHE 11 HB3 0.02 0.01 -0.01 -0.04 3.06 3.04 1ujdA1 PHE 11 HD2 0.00 0.03 -0.34 -0.04 7.28 6.94 1ujdA1 PHE 11 HE2 -0.33 0.02 -0.09 -0.04 7.38 6.94 1ujdA1 PHE 11 HZ -0.80 0.04 -0.07 -0.04 7.32 6.44 1ujdA1 PRO 12 HA 0.28 0.12 0.60 -0.51 4.44 4.93 1ujdA1 PRO 12 HB2 0.12 -0.04 0.09 -0.04 2.28 2.41 1ujdA1 PRO 12 HB3 0.13 0.09 0.12 -0.04 2.02 2.32 1ujdA1 PRO 12 HG2 0.10 -0.08 0.21 -0.04 2.03 2.22 1ujdA1 PRO 12 HG3 0.10 0.09 0.13 -0.04 2.03 2.32 1ujdA1 PRO 12 HD2 0.21 0.09 0.22 -0.04 3.68 4.17 1ujdA1 PRO 12 HD3 0.17 0.20 0.25 -0.04 3.65 4.23 1ujdA1 HIS 13 H 0.40 0.27 0.30 -0.55 8.41 8.84 1ujdA1 HIS 13 HA 0.10 -0.06 1.03 -0.75 4.63 4.95 1ujdA1 HIS 13 HB2 0.08 0.25 0.05 -0.04 3.26 3.61 1ujdA1 HIS 13 HB3 0.30 -0.02 -0.22 -0.04 3.20 3.22 1ujdA1 HIS 13 HD2 0.05 -0.01 -0.18 -0.04 6.97 6.79 1ujdA1 HIS 13 HE1 0.32 0.02 0.03 -0.04 7.75 8.08 1ujdA1 ALA 14 H 0.01 0.62 0.11 -0.55 8.40 8.60 1ujdA1 ALA 14 HA -0.20 0.17 0.95 -0.75 4.34 4.50 1ujdA1 ALA 14 HB3 -0.02 0.01 -0.07 -0.04 1.41 1.29 1ujdA1 ARG 15 H -0.31 0.21 0.05 -0.55 8.46 7.86 1ujdA1 ARG 15 HA 0.01 0.21 0.94 -0.75 4.34 4.75 1ujdA1 ARG 15 HB2 -0.05 -0.02 0.11 -0.04 1.90 1.90 1ujdA1 ARG 15 HB3 0.01 -0.00 0.16 -0.04 1.80 1.93 1ujdA1 ARG 15 HG2 0.14 0.09 0.07 -0.04 1.67 1.94 1ujdA1 ARG 15 HG3 0.32 -0.00 -0.03 -0.04 1.67 1.92 1ujdA1 ARG 15 HD2 0.03 -0.03 -0.15 -0.04 3.22 3.04 1ujdA1 ARG 15 HD3 0.02 -0.00 -0.17 -0.04 3.22 3.04 1ujdA1 ILE 16 H -0.00 0.34 0.27 -0.55 8.25 8.31 1ujdA1 ILE 16 HA -0.02 0.17 1.00 -0.75 4.18 4.58 1ujdA1 ILE 16 HB 0.01 -0.03 0.04 -0.04 1.89 1.87 1ujdA1 ILE 16 HG12 -0.01 -0.01 -0.06 -0.04 1.49 1.38 1ujdA1 ILE 16 HG13 -0.02 0.11 -0.14 -0.04 1.21 1.12 1ujdA1 ILE 16 HG23 0.00 -0.01 -0.02 -0.04 0.93 0.86 1ujdA1 ILE 16 HD13 -0.03 0.02 -0.41 -0.04 0.88 0.42 1ujdA1 LYS 17 H -0.02 0.15 0.20 -0.55 8.42 8.19 1ujdA1 LYS 17 HA -0.08 0.14 1.00 -0.75 4.32 4.63 1ujdA1 LYS 17 HB2 -0.06 0.06 0.03 -0.04 1.87 1.86 1ujdA1 LYS 17 HB3 -0.05 -0.00 0.01 -0.04 1.79 1.70 1ujdA1 LYS 17 HG2 -0.02 0.00 0.07 -0.04 1.46 1.47 1ujdA1 LYS 17 HG3 -0.02 -0.02 -0.14 -0.04 1.46 1.23 1ujdA1 LYS 17 HD2 -0.02 -0.04 -0.13 -0.04 1.69 1.46 1ujdA1 LYS 17 HD3 -0.04 0.02 -0.07 -0.04 1.68 1.55 1ujdA1 LYS 17 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 1ujdA1 LYS 17 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.90 1ujdA1 ILE 18 H -0.07 0.83 0.36 -0.55 8.25 8.82 1ujdA1 ILE 18 HA 0.01 0.19 0.99 -0.75 4.18 4.61 1ujdA1 ILE 18 HB 0.04 -0.02 0.07 -0.04 1.89 1.94 1ujdA1 ILE 18 HG12 0.07 -0.00 -0.18 -0.04 1.49 1.34 1ujdA1 ILE 18 HG13 0.02 -0.04 -0.69 -0.04 1.21 0.46 1ujdA1 ILE 18 HG23 0.07 0.02 -0.24 -0.04 0.93 0.73 1ujdA1 ILE 18 HD13 0.17 -0.01 -0.16 -0.04 0.88 0.84 1ujdA1 THR 19 H 0.01 0.21 0.12 -0.55 8.28 8.06 1ujdA1 THR 19 HA -0.00 0.05 0.74 -0.75 4.39 4.41 1ujdA1 THR 19 HB 0.00 0.10 -0.02 -0.04 4.32 4.37 1ujdA1 THR 19 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 1ujdA1 ARG 20 H 0.01 0.07 0.21 -0.55 8.46 8.20 1ujdA1 ARG 20 HA 0.03 0.10 0.63 -0.75 4.34 4.34 1ujdA1 ARG 20 HB2 0.02 -0.05 -0.06 -0.04 1.90 1.77 1ujdA1 ARG 20 HB3 0.01 0.01 0.09 -0.04 1.80 1.87 1ujdA1 ARG 20 HG2 0.02 0.03 -0.13 -0.04 1.67 1.54 1ujdA1 ARG 20 HG3 0.02 0.01 -0.03 -0.04 1.67 1.64 1ujdA1 ARG 20 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.17 1ujdA1 ARG 20 HD3 0.03 -0.05 0.02 -0.04 3.22 3.18 1ujdA1 ASP 21 H 0.02 0.10 0.15 -0.55 8.40 8.12 1ujdA1 ASP 21 HA 0.01 0.20 0.86 -0.75 4.63 4.95 1ujdA1 ASP 21 HB2 0.02 -0.13 0.09 -0.04 2.71 2.66 1ujdA1 ASP 21 HB3 0.02 0.16 -0.16 -0.04 2.70 2.67 1ujdA1 SER 22 H 0.01 0.20 0.12 -0.55 8.46 8.25 1ujdA1 SER 22 HA 0.01 0.03 0.65 -0.75 4.49 4.43 1ujdA1 SER 22 HB2 0.01 0.02 0.20 -0.04 3.95 4.14 1ujdA1 SER 22 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 1ujdA1 LYS 23 H 0.01 0.11 0.14 -0.55 8.42 8.13 1ujdA1 LYS 23 HA 0.01 -0.09 0.38 -0.75 4.32 3.87 1ujdA1 LYS 23 HB2 0.01 0.15 -0.38 -0.04 1.87 1.61 1ujdA1 LYS 23 HB3 0.01 0.04 0.02 -0.04 1.79 1.82 1ujdA1 LYS 23 HG2 0.00 -0.05 0.07 -0.04 1.46 1.45 1ujdA1 LYS 23 HG3 0.00 0.01 -0.06 -0.04 1.46 1.38 1ujdA1 LYS 23 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.68 1ujdA1 LYS 23 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 1ujdA1 LYS 23 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1ujdA1 LYS 23 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1ujdA1 ASP 24 H 0.02 0.00 0.04 -0.55 8.40 7.92 1ujdA1 ASP 24 HA 0.04 0.17 0.44 -0.75 4.63 4.53 1ujdA1 ASP 24 HB2 0.03 0.12 -0.40 -0.04 2.71 2.43 1ujdA1 ASP 24 HB3 0.06 -0.16 -0.04 -0.04 2.70 2.52 1ujdA1 HIS 25 H 0.08 0.05 0.01 -0.55 8.41 8.01 1ujdA1 HIS 25 HA 0.00 0.10 0.43 -0.75 4.63 4.41 1ujdA1 HIS 25 HB2 0.00 0.28 -0.05 -0.04 3.26 3.46 1ujdA1 HIS 25 HB3 0.00 -0.03 0.05 -0.04 3.20 3.17 1ujdA1 HIS 25 HD2 0.00 0.06 0.08 -0.04 6.97 7.07 1ujdA1 HIS 25 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1ujdA1 THR 26 H -0.03 0.28 0.22 -0.55 8.28 8.20 1ujdA1 THR 26 HA 0.00 0.18 0.53 -0.75 4.39 4.35 1ujdA1 THR 26 HB 0.05 0.19 -0.20 -0.04 4.32 4.32 1ujdA1 THR 26 HG23 0.02 -0.04 -0.09 -0.04 1.22 1.07 1ujdA1 VAL 27 H -0.00 0.17 0.02 -0.55 8.24 7.88 1ujdA1 VAL 27 HA -0.01 0.13 0.58 -0.75 4.13 4.07 1ujdA1 VAL 27 HB -0.04 0.07 -0.22 -0.04 2.12 1.89 1ujdA1 VAL 27 HG13 -0.02 0.01 0.01 -0.04 0.97 0.93 1ujdA1 VAL 27 HG23 -0.02 0.01 0.08 -0.04 0.95 0.98 1ujdA1 SER 28 H 0.00 -0.04 0.01 -0.55 8.46 7.90 1ujdA1 SER 28 HA 0.00 0.23 0.74 -0.75 4.49 4.71 1ujdA1 SER 28 HB2 0.00 0.10 -0.07 -0.04 3.95 3.95 1ujdA1 SER 28 HB3 0.01 -0.17 0.00 -0.04 3.93 3.73 1ujdA1 GLY 29 H 0.01 -0.06 0.06 -0.55 8.43 7.89 1ujdA1 GLY 29 HA2 0.01 -0.04 0.39 -0.51 4.01 3.86 1ujdA1 GLY 29 HA3 0.01 0.29 0.87 -0.51 4.01 4.67 1ujdA1 ASN 30 H 0.02 0.09 0.19 -0.55 8.53 8.28 1ujdA1 ASN 30 HA 0.01 0.32 0.97 -0.75 4.76 5.31 1ujdA1 ASN 30 HB2 0.01 -0.10 -0.02 -0.04 2.88 2.73 1ujdA1 ASN 30 HB3 0.02 -0.03 -0.17 -0.04 2.79 2.56 1ujdA1 ASN 30 HD21 0.00 -0.07 -0.14 -0.04 7.03 6.78 1ujdA1 ASN 30 HD22 -0.01 0.04 -0.06 -0.04 7.74 7.67 1ujdA1 GLY 31 H 0.01 0.21 0.08 -0.55 8.43 8.18 1ujdA1 GLY 31 HA2 0.06 0.18 0.77 -0.51 4.01 4.50 1ujdA1 GLY 31 HA3 0.05 0.08 0.42 -0.51 4.01 4.05 1ujdA1 LEU 32 H 0.05 0.21 -0.25 -0.55 8.37 7.83 1ujdA1 LEU 32 HA 0.05 -0.05 0.33 -0.75 4.35 3.93 1ujdA1 LEU 32 HB2 0.16 0.29 0.03 -0.04 1.64 2.08 1ujdA1 LEU 32 HB3 0.10 -0.15 -0.02 -0.04 1.64 1.54 1ujdA1 LEU 32 HG 0.11 -0.01 -0.35 -0.04 1.64 1.35 1ujdA1 LEU 32 HD13 0.18 0.03 -0.19 -0.04 0.93 0.92 1ujdA1 LEU 32 HD23 0.06 -0.02 -0.19 -0.04 0.89 0.69 1ujdA1 GLY 33 H 0.04 -0.02 0.11 -0.55 8.43 8.01 1ujdA1 GLY 33 HA2 0.00 0.21 0.44 -0.51 4.01 4.16 1ujdA1 GLY 33 HA3 0.02 -0.10 0.43 -0.51 4.01 3.84 1ujdA1 ILE 34 H -0.01 0.83 -0.34 -0.55 8.25 8.18 1ujdA1 ILE 34 HA -0.02 0.11 0.93 -0.75 4.18 4.45 1ujdA1 ILE 34 HB 0.08 -0.14 -0.22 -0.04 1.89 1.56 1ujdA1 ILE 34 HG12 -0.12 0.03 -0.26 -0.04 1.49 1.10 1ujdA1 ILE 34 HG13 -0.03 0.01 -0.04 -0.04 1.21 1.10 1ujdA1 ILE 34 HG23 0.05 0.04 -0.06 -0.04 0.93 0.91 1ujdA1 ILE 34 HD13 0.20 -0.01 -0.12 -0.04 0.88 0.90 1ujdA1 ARG 35 H -0.09 0.33 0.18 -0.55 8.46 8.33 1ujdA1 ARG 35 HA -0.20 0.27 1.05 -0.75 4.34 4.70 1ujdA1 ARG 35 HB2 -0.08 0.09 0.07 -0.04 1.90 1.94 1ujdA1 ARG 35 HB3 -0.13 -0.04 -0.04 -0.04 1.80 1.54 1ujdA1 ARG 35 HG2 -0.08 0.04 -0.33 -0.04 1.67 1.26 1ujdA1 ARG 35 HG3 -0.06 -0.02 -0.13 -0.04 1.67 1.43 1ujdA1 ARG 35 HD2 -0.12 -0.03 -0.01 -0.04 3.22 3.02 1ujdA1 ARG 35 HD3 -0.13 0.09 0.07 -0.04 3.22 3.21 1ujdA1 ILE 36 H -0.33 0.34 0.15 -0.55 8.25 7.86 1ujdA1 ILE 36 HA -0.36 0.08 1.03 -0.75 4.18 4.18 1ujdA1 ILE 36 HB -0.40 0.04 -0.12 -0.04 1.89 1.37 1ujdA1 ILE 36 HG12 -0.13 -0.03 -0.34 -0.04 1.49 0.94 1ujdA1 ILE 36 HG13 -0.19 0.11 -0.66 -0.04 1.21 0.43 1ujdA1 ILE 36 HG23 -0.25 0.03 -0.37 -0.04 0.93 0.30 1ujdA1 ILE 36 HD13 -0.23 0.02 -0.25 -0.04 0.88 0.37 1ujdA1 VAL 37 H -0.81 0.74 0.38 -0.55 8.24 7.99 1ujdA1 VAL 37 HA -0.72 0.14 1.02 -0.75 4.13 3.81 1ujdA1 VAL 37 HB -1.03 0.00 0.16 -0.04 2.12 1.20 1ujdA1 VAL 37 HG13 0.12 0.01 -0.07 -0.04 0.97 0.99 1ujdA1 VAL 37 HG23 -0.26 -0.01 -0.05 -0.04 0.95 0.59 1ujdA1 GLY 38 H -0.41 0.09 0.18 -0.55 8.43 7.75 1ujdA1 GLY 38 HA2 -0.07 0.27 0.79 -0.51 4.01 4.49 1ujdA1 GLY 38 HA3 -0.10 0.01 0.09 -0.51 4.01 3.50 1ujdA1 GLY 39 H 0.01 0.17 -0.04 -0.55 8.43 8.02 1ujdA1 GLY 39 HA2 0.03 0.10 0.33 -0.51 4.01 3.96 1ujdA1 GLY 39 HA3 0.06 -0.09 0.48 -0.51 4.01 3.96 1ujdA1 LYS 40 H 0.06 0.37 0.04 -0.55 8.42 8.34 1ujdA1 LYS 40 HA 0.06 0.17 0.91 -0.75 4.32 4.71 1ujdA1 LYS 40 HB2 0.30 0.04 -0.31 -0.04 1.87 1.85 1ujdA1 LYS 40 HB3 0.15 0.01 -0.16 -0.04 1.79 1.75 1ujdA1 LYS 40 HG2 0.04 -0.02 0.07 -0.04 1.46 1.52 1ujdA1 LYS 40 HG3 0.24 -0.02 -0.09 -0.04 1.46 1.56 1ujdA1 LYS 40 HD2 -0.66 -0.07 -0.14 -0.04 1.69 0.78 1ujdA1 LYS 40 HD3 -0.19 0.14 -0.11 -0.04 1.68 1.49 1ujdA1 LYS 40 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.83 1ujdA1 LYS 40 HE3 -0.49 -0.04 -0.10 -0.04 2.99 2.32 1ujdA1 GLU 41 H 0.01 0.14 0.07 -0.55 8.60 8.26 1ujdA1 GLU 41 HA -0.00 0.17 0.41 -0.75 4.29 4.11 1ujdA1 GLU 41 HB2 -0.00 -0.04 0.07 -0.04 2.09 2.07 1ujdA1 GLU 41 HB3 -0.01 0.02 -0.07 -0.04 1.99 1.88 1ujdA1 GLU 41 HG2 0.01 0.08 -0.03 -0.04 2.34 2.36 1ujdA1 GLU 41 HG3 0.01 0.07 -0.12 -0.04 2.34 2.25 1ujdA1 ILE 42 H -0.01 0.59 0.29 -0.55 8.25 8.57 1ujdA1 ILE 42 HA -0.03 0.20 0.71 -0.75 4.18 4.30 1ujdA1 ILE 42 HB 0.01 -0.10 -0.02 -0.04 1.89 1.74 1ujdA1 ILE 42 HG12 -0.05 -0.01 -0.22 -0.04 1.49 1.16 1ujdA1 ILE 42 HG13 -0.05 0.04 -0.27 -0.04 1.21 0.88 1ujdA1 ILE 42 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.75 1ujdA1 ILE 42 HD13 -0.23 -0.01 -0.26 -0.04 0.88 0.33 1ujdA1 PRO 43 HA -0.01 0.06 0.54 -0.51 4.44 4.52 1ujdA1 PRO 43 HB2 -0.02 0.03 0.14 -0.04 2.28 2.39 1ujdA1 PRO 43 HB3 -0.03 0.06 0.12 -0.04 2.02 2.12 1ujdA1 PRO 43 HG2 -0.03 0.01 0.11 -0.04 2.03 2.08 1ujdA1 PRO 43 HG3 -0.06 0.11 0.14 -0.04 2.03 2.18 1ujdA1 PRO 43 HD2 -0.03 0.02 0.11 -0.04 3.68 3.74 1ujdA1 PRO 43 HD3 -0.06 0.22 0.19 -0.04 3.65 3.97 1ujdA1 GLY 44 H 0.01 0.28 0.17 -0.55 8.43 8.35 1ujdA1 GLY 44 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.85 1ujdA1 GLY 44 HA3 -0.00 0.17 0.82 -0.51 4.01 4.49 1ujdA1 HIS 45 H 0.12 0.10 -0.36 -0.55 8.41 7.72 1ujdA1 HIS 45 HA -0.01 0.03 0.29 -0.75 4.63 4.18 1ujdA1 HIS 45 HB2 -0.03 -0.00 -0.03 -0.04 3.26 3.16 1ujdA1 HIS 45 HB3 -0.01 -0.06 -0.15 -0.04 3.20 2.94 1ujdA1 HIS 45 HD2 -0.06 0.01 -0.06 -0.04 6.97 6.81 1ujdA1 HIS 45 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 1ujdA1 SER 46 H -0.02 0.11 0.09 -0.55 8.46 8.09 1ujdA1 SER 46 HA 0.02 0.13 0.52 -0.75 4.49 4.41 1ujdA1 SER 46 HB2 0.00 -0.04 0.18 -0.04 3.95 4.05 1ujdA1 SER 46 HB3 0.03 0.03 0.15 -0.04 3.93 4.10 1ujdA1 GLY 47 H 0.04 0.36 0.26 -0.55 8.43 8.54 1ujdA1 GLY 47 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 1ujdA1 GLY 47 HA3 0.02 0.00 0.35 -0.51 4.01 3.88 1ujdA1 GLU 48 H 0.05 0.17 -0.20 -0.55 8.60 8.07 1ujdA1 GLU 48 HA 0.01 0.24 0.96 -0.75 4.29 4.74 1ujdA1 GLU 48 HB2 0.13 0.09 -0.27 -0.04 2.09 2.01 1ujdA1 GLU 48 HB3 -0.13 -0.08 -0.12 -0.04 1.99 1.62 1ujdA1 GLU 48 HG2 -0.17 -0.02 -0.02 -0.04 2.34 2.09 1ujdA1 GLU 48 HG3 -0.10 0.07 0.11 -0.04 2.34 2.38 1ujdA1 ILE 49 H -0.03 0.16 0.15 -0.55 8.25 7.98 1ujdA1 ILE 49 HA -0.01 0.24 0.55 -0.75 4.18 4.21 1ujdA1 ILE 49 HB 0.01 -0.10 -0.03 -0.04 1.89 1.72 1ujdA1 ILE 49 HG12 -0.00 0.06 0.05 -0.04 1.49 1.57 1ujdA1 ILE 49 HG13 -0.01 -0.14 0.10 -0.04 1.21 1.12 1ujdA1 ILE 49 HG23 0.01 0.04 -0.31 -0.04 0.93 0.63 1ujdA1 ILE 49 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 1ujdA1 GLY 50 H 0.01 0.45 0.22 -0.55 8.43 8.56 1ujdA1 GLY 50 HA2 -0.03 0.01 0.49 -0.51 4.01 3.96 1ujdA1 GLY 50 HA3 -0.04 0.10 0.28 -0.51 4.01 3.84 1ujdA1 ALA 51 H -0.01 0.33 0.11 -0.55 8.40 8.29 1ujdA1 ALA 51 HA -0.01 0.39 1.05 -0.75 4.34 5.01 1ujdA1 ALA 51 HB3 -0.08 -0.00 -0.21 -0.04 1.41 1.07 1ujdA1 TYR 52 H -0.22 0.65 0.28 -0.55 8.29 8.45 1ujdA1 TYR 52 HA -0.04 0.20 1.00 -0.75 4.56 4.97 1ujdA1 TYR 52 HB2 -0.03 -0.01 -0.22 -0.04 3.06 2.76 1ujdA1 TYR 52 HB3 -0.04 0.02 -0.31 -0.04 2.98 2.61 1ujdA1 TYR 52 HD2 -0.03 0.05 -0.32 -0.04 7.15 6.81 1ujdA1 TYR 52 HE2 -0.01 0.05 -0.10 -0.04 6.85 6.75 1ujdA1 ILE 53 H 0.06 0.57 0.25 -0.55 8.25 8.59 1ujdA1 ILE 53 HA -0.16 0.20 0.79 -0.75 4.18 4.26 1ujdA1 ILE 53 HB 0.03 -0.11 0.27 -0.04 1.89 2.04 1ujdA1 ILE 53 HG12 -0.02 -0.01 -0.09 -0.04 1.49 1.33 1ujdA1 ILE 53 HG13 -0.01 -0.03 0.00 -0.04 1.21 1.13 1ujdA1 ILE 53 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 1ujdA1 ILE 53 HD13 0.04 0.02 -0.05 -0.04 0.88 0.85 1ujdA1 ALA 54 H -0.32 0.14 0.25 -0.55 8.40 7.93 1ujdA1 ALA 54 HA 0.08 0.01 0.32 -0.75 4.34 3.99 1ujdA1 ALA 54 HB3 -0.14 -0.00 -0.05 -0.04 1.41 1.18 1ujdA1 LYS 55 H -0.05 0.26 0.01 -0.55 8.42 8.08 1ujdA1 LYS 55 HA 0.02 0.12 0.47 -0.75 4.32 4.18 1ujdA1 LYS 55 HB2 0.01 0.06 0.10 -0.04 1.87 2.00 1ujdA1 LYS 55 HB3 0.02 0.05 -0.43 -0.04 1.79 1.39 1ujdA1 LYS 55 HG2 -0.00 0.06 -0.36 -0.04 1.46 1.11 1ujdA1 LYS 55 HG3 0.00 -0.00 -0.20 -0.04 1.46 1.22 1ujdA1 LYS 55 HD2 -0.03 -0.13 -0.12 -0.04 1.69 1.37 1ujdA1 LYS 55 HD3 -0.03 -0.06 -0.51 -0.04 1.68 1.04 1ujdA1 LYS 55 HE2 -0.02 -0.03 -0.19 -0.04 2.99 2.70 1ujdA1 LYS 55 HE3 -0.01 0.03 -0.18 -0.04 2.99 2.79 1ujdA1 ILE 56 H 0.00 0.29 0.14 -0.55 8.25 8.13 1ujdA1 ILE 56 HA -0.01 0.13 0.94 -0.75 4.18 4.49 1ujdA1 ILE 56 HB 0.01 0.03 0.05 -0.04 1.89 1.94 1ujdA1 ILE 56 HG12 0.00 0.10 -0.25 -0.04 1.49 1.30 1ujdA1 ILE 56 HG13 0.01 -0.06 -0.40 -0.04 1.21 0.72 1ujdA1 ILE 56 HG23 0.01 0.07 -0.03 -0.04 0.93 0.95 1ujdA1 ILE 56 HD13 0.02 0.00 -0.33 -0.04 0.88 0.53 1ujdA1 LEU 57 H -0.00 0.16 0.12 -0.55 8.37 8.11 1ujdA1 LEU 57 HA -0.00 0.15 0.37 -0.75 4.35 4.11 1ujdA1 LEU 57 HB2 0.00 -0.12 0.12 -0.04 1.64 1.60 1ujdA1 LEU 57 HB3 0.00 0.13 -0.07 -0.04 1.64 1.66 1ujdA1 LEU 57 HG -0.00 0.07 -0.02 -0.04 1.64 1.65 1ujdA1 LEU 57 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1ujdA1 LEU 57 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 1ujdA1 PRO 58 HA -0.00 0.09 0.55 -0.51 4.44 4.57 1ujdA1 PRO 58 HB2 -0.01 0.06 0.10 -0.04 2.28 2.38 1ujdA1 PRO 58 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1ujdA1 PRO 58 HG2 -0.02 0.05 0.11 -0.04 2.03 2.13 1ujdA1 PRO 58 HG3 -0.01 0.05 0.08 -0.04 2.03 2.12 1ujdA1 PRO 58 HD2 -0.00 0.06 0.11 -0.04 3.68 3.80 1ujdA1 PRO 58 HD3 -0.00 0.12 0.18 -0.04 3.65 3.91 1ujdA1 GLY 59 H 0.00 0.22 0.20 -0.55 8.43 8.31 1ujdA1 GLY 59 HA2 0.00 0.04 0.27 -0.51 4.01 3.81 1ujdA1 GLY 59 HA3 -0.00 0.10 0.40 -0.51 4.01 4.00 1ujdA1 GLY 60 H 0.01 0.05 -0.13 -0.55 8.43 7.82 1ujdA1 GLY 60 HA2 0.01 0.29 0.61 -0.51 4.01 4.41 1ujdA1 GLY 60 HA3 0.01 -0.08 0.29 -0.51 4.01 3.72 1ujdA1 SER 61 H 0.03 0.00 0.18 -0.55 8.46 8.12 1ujdA1 SER 61 HA 0.02 0.25 0.51 -0.75 4.49 4.52 1ujdA1 SER 61 HB2 0.05 -0.12 0.07 -0.04 3.95 3.91 1ujdA1 SER 61 HB3 0.04 0.23 0.06 -0.04 3.93 4.22 1ujdA1 ALA 62 H 0.04 0.03 -0.07 -0.55 8.40 7.85 1ujdA1 ALA 62 HA 0.06 0.15 0.38 -0.75 4.34 4.17 1ujdA1 ALA 62 HB3 0.05 0.02 -0.04 -0.04 1.41 1.39 1ujdA1 GLU 63 H 0.02 -0.04 -0.24 -0.55 8.60 7.80 1ujdA1 GLU 63 HA 0.02 0.20 0.33 -0.75 4.29 4.09 1ujdA1 GLU 63 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 1ujdA1 GLU 63 HB3 0.01 -0.05 -0.01 -0.04 1.99 1.89 1ujdA1 GLU 63 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 1ujdA1 GLU 63 HG3 0.01 0.11 0.07 -0.04 2.34 2.49 1ujdA1 GLN 64 H 0.02 0.11 -0.69 -0.55 8.47 7.36 1ujdA1 GLN 64 HA 0.01 0.02 0.24 -0.75 4.36 3.87 1ujdA1 GLN 64 HB2 0.02 0.01 0.21 -0.04 2.15 2.35 1ujdA1 GLN 64 HB3 0.01 -0.03 -0.05 -0.04 2.02 1.92 1ujdA1 GLN 64 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.32 1ujdA1 GLN 64 HG3 0.01 0.07 -0.09 -0.04 2.39 2.34 1ujdA1 GLN 64 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 1ujdA1 GLN 64 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 1ujdA1 THR 65 H 0.02 0.25 -0.39 -0.55 8.28 7.61 1ujdA1 THR 65 HA 0.01 0.04 0.43 -0.75 4.39 4.11 1ujdA1 THR 65 HB 0.01 -0.08 0.09 -0.04 4.32 4.30 1ujdA1 THR 65 HG23 0.02 0.04 0.12 -0.04 1.22 1.36 1ujdA1 GLY 66 H 0.01 0.19 -0.24 -0.55 8.43 7.85 1ujdA1 GLY 66 HA2 0.01 0.07 0.32 -0.51 4.01 3.90 1ujdA1 GLY 66 HA3 0.01 0.15 0.70 -0.51 4.01 4.35 1ujdA1 LYS 67 H 0.01 0.06 -0.52 -0.55 8.42 7.41 1ujdA1 LYS 67 HA 0.01 0.10 0.39 -0.75 4.32 4.06 1ujdA1 LYS 67 HB2 0.00 0.01 0.03 -0.04 1.87 1.87 1ujdA1 LYS 67 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.68 1ujdA1 LYS 67 HG2 -0.00 -0.02 -0.07 -0.04 1.46 1.34 1ujdA1 LYS 67 HG3 0.00 0.04 -0.02 -0.04 1.46 1.44 1ujdA1 LYS 67 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 1ujdA1 LYS 67 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 1ujdA1 LYS 67 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1ujdA1 LYS 67 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.92 1ujdA1 LEU 68 H 0.02 -0.00 -0.05 -0.55 8.37 7.79 1ujdA1 LEU 68 HA 0.03 0.00 0.30 -0.75 4.35 3.93 1ujdA1 LEU 68 HB2 0.04 0.11 -0.01 -0.04 1.64 1.73 1ujdA1 LEU 68 HB3 0.04 -0.03 -0.14 -0.04 1.64 1.47 1ujdA1 LEU 68 HG 0.07 -0.03 -0.04 -0.04 1.64 1.61 1ujdA1 LEU 68 HD13 0.07 0.00 -0.05 -0.04 0.93 0.91 1ujdA1 LEU 68 HD23 0.03 0.00 -0.01 -0.04 0.89 0.88 1ujdA1 MET 69 H 0.03 0.15 0.19 -0.55 8.47 8.28 1ujdA1 MET 69 HA 0.02 0.14 0.84 -0.75 4.52 4.76 1ujdA1 MET 69 HB2 0.01 0.14 0.00 -0.04 2.15 2.26 1ujdA1 MET 69 HB3 0.02 0.00 0.05 -0.04 2.03 2.06 1ujdA1 MET 69 HG2 0.02 0.13 -0.30 -0.04 2.63 2.43 1ujdA1 MET 69 HG3 0.02 -0.21 0.10 -0.04 2.56 2.43 1ujdA1 MET 69 HE3 0.01 -0.01 0.04 -0.04 2.10 2.10 1ujdA1 GLU 70 H 0.02 0.14 0.13 -0.55 8.60 8.34 1ujdA1 GLU 70 HA 0.03 0.05 0.44 -0.75 4.29 4.06 1ujdA1 GLU 70 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 1ujdA1 GLU 70 HB3 0.04 0.14 0.10 -0.04 1.99 2.22 1ujdA1 GLU 70 HG2 0.02 -0.19 0.04 -0.04 2.34 2.17 1ujdA1 GLU 70 HG3 0.02 -0.06 0.01 -0.04 2.34 2.27 1ujdA1 GLY 71 H 0.10 0.51 0.27 -0.55 8.43 8.76 1ujdA1 GLY 71 HA2 0.07 -0.01 0.37 -0.51 4.01 3.94 1ujdA1 GLY 71 HA3 0.02 0.05 0.65 -0.51 4.01 4.22 1ujdA1 MET 72 H 0.07 0.12 0.07 -0.55 8.47 8.18 1ujdA1 MET 72 HA 0.02 0.28 0.87 -0.75 4.52 4.94 1ujdA1 MET 72 HB2 0.04 0.12 0.19 -0.04 2.15 2.45 1ujdA1 MET 72 HB3 0.03 -0.04 -0.06 -0.04 2.03 1.92 1ujdA1 MET 72 HG2 0.02 0.05 -0.19 -0.04 2.63 2.47 1ujdA1 MET 72 HG3 0.02 -0.12 0.05 -0.04 2.56 2.47 1ujdA1 MET 72 HE3 0.02 -0.06 -0.03 -0.04 2.10 1.99 1ujdA1 GLN 73 H 0.01 0.25 0.08 -0.55 8.47 8.26 1ujdA1 GLN 73 HA 0.06 0.12 0.66 -0.75 4.36 4.43 1ujdA1 GLN 73 HB2 -0.01 0.02 -0.03 -0.04 2.15 2.09 1ujdA1 GLN 73 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.03 1ujdA1 GLN 73 HG2 -0.06 -0.06 -0.50 -0.04 2.40 1.74 1ujdA1 GLN 73 HG3 -0.03 0.06 -0.13 -0.04 2.39 2.26 1ujdA1 GLN 73 HE21 -0.12 0.02 -0.14 -0.04 6.97 6.68 1ujdA1 GLN 73 HE22 -0.14 -0.01 -0.10 -0.04 7.69 7.40 1ujdA1 VAL 74 H 0.03 0.67 0.38 -0.55 8.24 8.76 1ujdA1 VAL 74 HA 0.04 0.02 0.74 -0.75 4.13 4.18 1ujdA1 VAL 74 HB 0.01 -0.04 -0.08 -0.04 2.12 1.97 1ujdA1 VAL 74 HG13 0.15 -0.00 -0.29 -0.04 0.97 0.79 1ujdA1 VAL 74 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.75 1ujdA1 LEU 75 H 0.00 0.30 0.47 -0.55 8.37 8.60 1ujdA1 LEU 75 HA -0.05 -0.01 0.45 -0.75 4.35 3.99 1ujdA1 LEU 75 HB2 -0.07 0.04 0.02 -0.04 1.64 1.58 1ujdA1 LEU 75 HB3 -0.11 -0.03 -0.02 -0.04 1.64 1.44 1ujdA1 LEU 75 HG -0.14 0.00 -0.05 -0.04 1.64 1.41 1ujdA1 LEU 75 HD13 -0.16 -0.01 -0.38 -0.04 0.93 0.34 1ujdA1 LEU 75 HD23 -0.45 -0.01 -0.08 -0.04 0.89 0.32 1ujdA1 GLU 76 H 0.08 0.57 0.24 -0.55 8.60 8.94 1ujdA1 GLU 76 HA 0.11 0.09 0.69 -0.75 4.29 4.43 1ujdA1 GLU 76 HB2 0.12 -0.10 -0.17 -0.04 2.09 1.90 1ujdA1 GLU 76 HB3 0.11 0.13 -0.45 -0.04 1.99 1.74 1ujdA1 GLU 76 HG2 0.12 0.14 -0.16 -0.04 2.34 2.41 1ujdA1 GLU 76 HG3 0.09 0.11 -0.08 -0.04 2.34 2.42 1ujdA1 TRP 77 H 0.22 0.99 0.02 -0.55 7.97 8.65 1ujdA1 TRP 77 HA 0.01 0.01 0.98 -0.75 4.62 4.87 1ujdA1 TRP 77 HB2 -0.02 -0.08 -0.15 -0.04 3.23 2.94 1ujdA1 TRP 77 HB3 -0.01 0.07 -0.06 -0.04 3.23 3.18 1ujdA1 TRP 77 HD1 -0.01 0.06 -0.29 -0.04 7.22 6.93 1ujdA1 TRP 77 HE1 -0.01 0.27 0.07 -0.04 10.20 10.49 1ujdA1 TRP 77 HE3 -0.01 -0.09 -0.05 -0.04 7.59 7.39 1ujdA1 TRP 77 HZ2 -0.01 0.11 -0.02 -0.04 7.44 7.48 1ujdA1 TRP 77 HZ3 -0.01 -0.09 -0.17 -0.04 7.13 6.82 1ujdA1 TRP 77 HH2 -0.01 -0.05 -0.12 -0.04 7.19 6.96 1ujdA1 ASN 78 H -0.53 0.79 0.24 -0.55 8.53 8.49 1ujdA1 ASN 78 HA -0.36 -0.08 0.39 -0.75 4.76 3.95 1ujdA1 ASN 78 HB2 -0.28 0.18 -0.30 -0.04 2.88 2.45 1ujdA1 ASN 78 HB3 -0.13 0.01 0.33 -0.04 2.79 2.97 1ujdA1 ASN 78 HD21 0.06 0.21 0.02 -0.04 7.03 7.28 1ujdA1 ASN 78 HD22 -0.16 -0.01 0.08 -0.04 7.74 7.61 1ujdA1 GLY 79 H -0.04 -0.02 -0.62 -0.55 8.43 7.21 1ujdA1 GLY 79 HA2 0.03 -0.05 0.16 -0.51 4.01 3.63 1ujdA1 GLY 79 HA3 -0.00 0.18 0.49 -0.51 4.01 4.16 1ujdA1 ILE 80 H 0.04 0.37 -0.70 -0.55 8.25 7.42 1ujdA1 ILE 80 HA 0.06 0.08 0.45 -0.75 4.18 4.01 1ujdA1 ILE 80 HB 0.14 0.05 0.08 -0.04 1.89 2.12 1ujdA1 ILE 80 HG12 0.06 -0.04 0.04 -0.04 1.49 1.51 1ujdA1 ILE 80 HG13 0.04 -0.05 0.02 -0.04 1.21 1.18 1ujdA1 ILE 80 HG23 0.06 0.02 -0.02 -0.04 0.93 0.96 1ujdA1 ILE 80 HD13 0.07 0.11 0.12 -0.04 0.88 1.14 1ujdA1 PRO 81 HA 0.08 0.02 0.65 -0.51 4.44 4.68 1ujdA1 PRO 81 HB2 0.05 0.03 0.02 -0.04 2.28 2.34 1ujdA1 PRO 81 HB3 0.07 0.02 0.12 -0.04 2.02 2.19 1ujdA1 PRO 81 HG2 0.04 0.04 0.06 -0.04 2.03 2.13 1ujdA1 PRO 81 HG3 0.05 0.04 0.09 -0.04 2.03 2.16 1ujdA1 PRO 81 HD2 0.05 0.07 0.21 -0.04 3.68 3.97 1ujdA1 PRO 81 HD3 0.05 0.24 0.28 -0.04 3.65 4.18 1ujdA1 LEU 82 H 0.04 0.27 0.25 -0.55 8.37 8.38 1ujdA1 LEU 82 HA 0.01 0.22 0.77 -0.75 4.35 4.61 1ujdA1 LEU 82 HB2 -0.00 0.08 -0.07 -0.04 1.64 1.60 1ujdA1 LEU 82 HB3 -0.04 -0.14 -0.06 -0.04 1.64 1.36 1ujdA1 LEU 82 HG 0.10 0.01 -0.23 -0.04 1.64 1.48 1ujdA1 LEU 82 HD13 -0.04 -0.02 -0.24 -0.04 0.93 0.58 1ujdA1 LEU 82 HD23 0.03 0.05 -0.24 -0.04 0.89 0.68 1ujdA1 THR 83 H 0.01 0.09 0.13 -0.55 8.28 7.97 1ujdA1 THR 83 HA -0.03 -0.08 0.48 -0.75 4.39 4.01 1ujdA1 THR 83 HB -0.01 0.02 0.13 -0.04 4.32 4.43 1ujdA1 THR 83 HG23 -0.09 0.06 0.02 -0.04 1.22 1.16 1ujdA1 SER 84 H -0.02 0.15 0.06 -0.55 8.46 8.10 1ujdA1 SER 84 HA -0.01 -0.04 0.34 -0.75 4.49 4.03 1ujdA1 SER 84 HB2 0.01 0.22 0.28 -0.04 3.95 4.42 1ujdA1 SER 84 HB3 0.00 -0.03 0.18 -0.04 3.93 4.04 1ujdA1 LYS 85 H -0.00 -0.03 -0.05 -0.55 8.42 7.79 1ujdA1 LYS 85 HA 0.01 0.23 0.76 -0.75 4.32 4.57 1ujdA1 LYS 85 HB2 -0.01 0.02 0.01 -0.04 1.87 1.85 1ujdA1 LYS 85 HB3 0.00 -0.16 0.11 -0.04 1.79 1.70 1ujdA1 LYS 85 HG2 0.01 -0.03 -1.35 -0.04 1.46 0.05 1ujdA1 LYS 85 HG3 0.01 -0.00 -0.29 -0.04 1.46 1.14 1ujdA1 LYS 85 HD2 0.01 -0.15 -0.04 -0.04 1.69 1.47 1ujdA1 LYS 85 HD3 0.01 0.18 -0.18 -0.04 1.68 1.66 1ujdA1 LYS 85 HE2 0.02 0.08 -0.19 -0.04 2.99 2.86 1ujdA1 LYS 85 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1ujdA1 THR 86 H 0.01 0.21 0.15 -0.55 8.28 8.10 1ujdA1 THR 86 HA 0.04 0.21 0.76 -0.75 4.39 4.64 1ujdA1 THR 86 HB 0.05 -0.01 0.07 -0.04 4.32 4.39 1ujdA1 THR 86 HG23 0.02 0.05 -0.24 -0.04 1.22 1.02 1ujdA1 TYR 87 H 0.15 0.32 -0.04 -0.55 8.29 8.17 1ujdA1 TYR 87 HA -0.06 -0.17 0.39 -0.75 4.56 3.97 1ujdA1 TYR 87 HB2 -0.02 0.21 0.16 -0.04 3.06 3.36 1ujdA1 TYR 87 HB3 -0.03 -0.11 0.15 -0.04 2.98 2.96 1ujdA1 TYR 87 HD2 -0.04 0.07 -0.19 -0.04 7.15 6.95 1ujdA1 TYR 87 HE2 -0.06 0.02 -0.01 -0.04 6.85 6.77 1ujdA1 GLU 88 H 0.19 0.09 -0.16 -0.55 8.60 8.18 1ujdA1 GLU 88 HA 0.17 0.09 0.38 -0.75 4.29 4.18 1ujdA1 GLU 88 HB2 0.06 -0.06 0.10 -0.04 2.09 2.15 1ujdA1 GLU 88 HB3 0.04 0.09 -0.02 -0.04 1.99 2.06 1ujdA1 GLU 88 HG2 0.09 0.01 0.04 -0.04 2.34 2.45 1ujdA1 GLU 88 HG3 0.03 0.00 0.04 -0.04 2.34 2.37 1ujdA1 GLU 89 H 0.03 0.00 -0.11 -0.55 8.60 7.98 1ujdA1 GLU 89 HA 0.01 0.06 0.31 -0.75 4.29 3.92 1ujdA1 GLU 89 HB2 0.01 -0.24 0.20 -0.04 2.09 2.02 1ujdA1 GLU 89 HB3 0.01 0.13 0.01 -0.04 1.99 2.10 1ujdA1 GLU 89 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 1ujdA1 GLU 89 HG3 0.02 -0.09 0.07 -0.04 2.34 2.30 1ujdA1 VAL 90 H -0.03 0.62 -0.12 -0.55 8.24 8.15 1ujdA1 VAL 90 HA -0.06 0.07 0.32 -0.75 4.13 3.70 1ujdA1 VAL 90 HB -0.18 0.03 0.10 -0.04 2.12 2.03 1ujdA1 VAL 90 HG13 -0.21 -0.01 -0.24 -0.04 0.97 0.46 1ujdA1 VAL 90 HG23 -0.05 0.00 -0.09 -0.04 0.95 0.77 1ujdA1 GLN 91 H -0.17 0.71 0.11 -0.55 8.47 8.57 1ujdA1 GLN 91 HA -0.26 -0.06 0.42 -0.75 4.36 3.71 1ujdA1 GLN 91 HB2 -0.13 0.15 0.25 -0.04 2.15 2.38 1ujdA1 GLN 91 HB3 -0.04 0.01 0.15 -0.04 2.02 2.11 1ujdA1 GLN 91 HG2 -0.17 -0.06 0.14 -0.04 2.40 2.27 1ujdA1 GLN 91 HG3 -0.22 -0.03 0.10 -0.04 2.39 2.20 1ujdA1 GLN 91 HE21 -0.04 0.07 -0.15 -0.04 6.97 6.81 1ujdA1 GLN 91 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1ujdA1 SER 92 H -0.04 0.64 -0.08 -0.55 8.46 8.44 1ujdA1 SER 92 HA -0.02 0.00 0.33 -0.75 4.49 4.05 1ujdA1 SER 92 HB2 -0.00 -0.08 0.06 -0.04 3.95 3.89 1ujdA1 SER 92 HB3 0.00 0.10 0.06 -0.04 3.93 4.05 1ujdA1 ILE 93 H -0.03 0.52 -0.13 -0.55 8.25 8.07 1ujdA1 ILE 93 HA 0.07 -0.03 0.33 -0.75 4.18 3.80 1ujdA1 ILE 93 HB -0.01 0.11 0.18 -0.04 1.89 2.13 1ujdA1 ILE 93 HG12 0.06 -0.03 0.01 -0.04 1.49 1.49 1ujdA1 ILE 93 HG13 0.03 0.01 0.00 -0.04 1.21 1.21 1ujdA1 ILE 93 HG23 0.19 -0.03 -0.18 -0.04 0.93 0.88 1ujdA1 ILE 93 HD13 0.04 -0.05 -0.10 -0.04 0.88 0.73 1ujdA1 ILE 94 H -0.19 0.47 -0.21 -0.55 8.25 7.77 1ujdA1 ILE 94 HA -0.47 0.01 0.53 -0.75 4.18 3.50 1ujdA1 ILE 94 HB -0.45 -0.04 0.16 -0.04 1.89 1.52 1ujdA1 ILE 94 HG12 -0.52 -0.00 -0.14 -0.04 1.49 0.79 1ujdA1 ILE 94 HG13 -0.37 0.04 -0.29 -0.04 1.21 0.55 1ujdA1 ILE 94 HG23 -1.62 -0.04 -0.06 -0.04 0.93 -0.83 1ujdA1 ILE 94 HD13 -0.61 -0.07 -0.15 -0.04 0.88 0.00 1ujdA1 SER 95 H -0.14 0.90 0.21 -0.55 8.46 8.88 1ujdA1 SER 95 HA -0.02 -0.06 0.46 -0.75 4.49 4.11 1ujdA1 SER 95 HB2 -0.05 0.04 0.06 -0.04 3.95 3.96 1ujdA1 SER 95 HB3 -0.02 -0.06 0.16 -0.04 3.93 3.97 1ujdA1 GLN 96 H 0.11 0.60 0.23 -0.55 8.47 8.86 1ujdA1 GLN 96 HA 0.05 -0.11 0.36 -0.75 4.36 3.90 1ujdA1 GLN 96 HB2 0.04 0.39 -0.28 -0.04 2.15 2.26 1ujdA1 GLN 96 HB3 0.08 0.06 0.08 -0.04 2.02 2.20 1ujdA1 GLN 96 HG2 0.04 -0.06 0.04 -0.04 2.40 2.38 1ujdA1 GLN 96 HG3 0.04 -0.11 0.03 -0.04 2.39 2.30 1ujdA1 GLN 96 HE21 0.03 -0.07 0.04 -0.04 6.97 6.92 1ujdA1 GLN 96 HE22 0.02 -0.08 0.04 -0.04 7.69 7.63 1ujdA1 GLN 97 H 0.08 0.09 0.02 -0.55 8.47 8.12 1ujdA1 GLN 97 HA 0.06 0.04 0.51 -0.75 4.36 4.22 1ujdA1 GLN 97 HB2 0.17 0.26 -0.08 -0.04 2.15 2.47 1ujdA1 GLN 97 HB3 0.19 -0.06 0.09 -0.04 2.02 2.19 1ujdA1 GLN 97 HG2 0.02 0.11 -0.04 -0.04 2.40 2.45 1ujdA1 GLN 97 HG3 0.03 -0.07 -0.20 -0.04 2.39 2.11 1ujdA1 GLN 97 HE21 -0.04 0.12 -0.01 -0.04 6.97 7.00 1ujdA1 GLN 97 HE22 -0.05 -0.06 0.04 -0.04 7.69 7.58 1ujdA1 SER 98 H 0.03 0.19 0.06 -0.55 8.46 8.19 1ujdA1 SER 98 HA 0.03 0.10 0.75 -0.75 4.49 4.62 1ujdA1 SER 98 HB2 0.02 0.02 0.22 -0.04 3.95 4.17 1ujdA1 SER 98 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 1ujdA1 GLY 99 H 0.04 0.35 0.11 -0.55 8.43 8.38 1ujdA1 GLY 99 HA2 0.02 -0.10 0.31 -0.51 4.01 3.73 1ujdA1 GLY 99 HA3 0.01 0.20 0.85 -0.51 4.01 4.56 1ujdA1 GLU 100 H -0.00 -0.01 0.19 -0.55 8.60 8.24 1ujdA1 GLU 100 HA -0.00 0.10 0.42 -0.75 4.29 4.05 1ujdA1 GLU 100 HB2 -0.03 0.13 0.08 -0.04 2.09 2.23 1ujdA1 GLU 100 HB3 -0.01 -0.22 0.28 -0.04 1.99 1.99 1ujdA1 GLU 100 HG2 -0.05 0.05 -0.33 -0.04 2.34 1.96 1ujdA1 GLU 100 HG3 -0.03 -0.01 -0.04 -0.04 2.34 2.22 1ujdA1 ALA 101 H -0.08 0.51 0.41 -0.55 8.40 8.70 1ujdA1 ALA 101 HA -0.22 0.17 0.73 -0.75 4.34 4.26 1ujdA1 ALA 101 HB3 -0.35 0.04 -0.00 -0.04 1.41 1.06 1ujdA1 GLU 102 H -0.59 0.25 0.22 -0.55 8.60 7.93 1ujdA1 GLU 102 HA -0.24 0.18 1.12 -0.75 4.29 4.60 1ujdA1 GLU 102 HB2 -0.21 0.03 0.03 -0.04 2.09 1.90 1ujdA1 GLU 102 HB3 -0.19 -0.05 -0.09 -0.04 1.99 1.61 1ujdA1 GLU 102 HG2 -0.07 0.05 -0.12 -0.04 2.34 2.16 1ujdA1 GLU 102 HG3 -0.11 -0.02 -0.04 -0.04 2.34 2.13 1ujdA1 ILE 103 H -0.12 0.51 0.28 -0.55 8.25 8.37 1ujdA1 ILE 103 HA -0.01 0.12 1.05 -0.75 4.18 4.59 1ujdA1 ILE 103 HB 0.31 0.01 -0.13 -0.04 1.89 2.05 1ujdA1 ILE 103 HG12 0.18 -0.03 -0.26 -0.04 1.49 1.34 1ujdA1 ILE 103 HG13 0.43 0.06 -0.00 -0.04 1.21 1.66 1ujdA1 ILE 103 HG23 0.09 0.03 0.04 -0.04 0.93 1.05 1ujdA1 ILE 103 HD13 0.25 -0.01 -0.14 -0.04 0.88 0.94 1ujdA1 CYS 104 H 0.14 0.88 0.30 -0.55 8.50 9.28 1ujdA1 CYS 104 HA 0.15 0.20 1.02 -0.75 4.58 5.19 1ujdA1 CYS 104 HB2 0.11 -0.16 0.16 -0.04 2.97 3.04 1ujdA1 CYS 104 HB3 0.17 0.04 -0.02 -0.04 2.97 3.12 1ujdA1 VAL 105 H 0.10 0.40 0.14 -0.55 8.24 8.33 1ujdA1 VAL 105 HA 0.04 -0.00 1.17 -0.75 4.13 4.58 1ujdA1 VAL 105 HB 0.06 -0.05 -0.13 -0.04 2.12 1.96 1ujdA1 VAL 105 HG13 0.06 0.01 -0.03 -0.04 0.97 0.97 1ujdA1 VAL 105 HG23 0.03 0.02 -0.13 -0.04 0.95 0.82 1ujdA1 ARG 106 H -0.01 0.53 0.27 -0.55 8.46 8.70 1ujdA1 ARG 106 HA 0.08 0.05 0.81 -0.75 4.34 4.53 1ujdA1 ARG 106 HB2 -0.23 -0.06 0.01 -0.04 1.90 1.58 1ujdA1 ARG 106 HB3 -0.08 -0.00 -0.02 -0.04 1.80 1.65 1ujdA1 ARG 106 HG2 -0.02 -0.01 -0.25 -0.04 1.67 1.35 1ujdA1 ARG 106 HG3 -0.11 0.00 -0.03 -0.04 1.67 1.49 1ujdA1 ARG 106 HD2 -0.41 -0.10 -0.05 -0.04 3.22 2.61 1ujdA1 ARG 106 HD3 -0.13 -0.01 -0.09 -0.04 3.22 2.95 1ujdA1 LEU 107 H 0.10 0.70 0.34 -0.55 8.37 8.97 1ujdA1 LEU 107 HA 0.03 0.09 0.44 -0.75 4.35 4.16 1ujdA1 LEU 107 HB2 0.09 0.13 -0.11 -0.04 1.64 1.71 1ujdA1 LEU 107 HB3 0.05 0.01 -0.01 -0.04 1.64 1.64 1ujdA1 LEU 107 HG 0.04 -0.14 -0.53 -0.04 1.64 0.96 1ujdA1 LEU 107 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.79 1ujdA1 LEU 107 HD23 0.02 0.01 -0.11 -0.04 0.89 0.76 1ujdA1 ASP 108 H 0.05 0.13 0.10 -0.55 8.40 8.13 1ujdA1 ASP 108 HA 0.02 0.08 0.45 -0.75 4.63 4.42 1ujdA1 ASP 108 HB2 0.04 -0.04 0.21 -0.04 2.71 2.89 1ujdA1 ASP 108 HB3 0.02 0.01 0.20 -0.04 2.70 2.88 1ujdA1 LEU 109 H 0.00 0.39 0.27 -0.55 8.37 8.49 1ujdA1 LEU 109 HA -0.02 0.02 0.42 -0.75 4.35 4.02 1ujdA1 LEU 109 HB2 -0.04 0.06 -0.65 -0.04 1.64 0.97 1ujdA1 LEU 109 HB3 -0.02 -0.11 -0.08 -0.04 1.64 1.39 1ujdA1 LEU 109 HG -0.06 -0.10 -0.02 -0.04 1.64 1.42 1ujdA1 LEU 109 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 1ujdA1 LEU 109 HD23 -0.04 0.07 0.13 -0.04 0.89 1.00 1ujdA1 ASN 110 H -0.02 0.25 0.13 -0.55 8.53 8.35 1ujdA1 ASN 110 HA -0.01 0.32 0.89 -0.75 4.76 5.21 1ujdA1 ASN 110 HB2 -0.01 0.00 0.01 -0.04 2.88 2.84 1ujdA1 ASN 110 HB3 -0.01 0.04 -0.10 -0.04 2.79 2.69 1ujdA1 ASN 110 HD21 -0.02 0.02 -0.16 -0.04 7.03 6.84 1ujdA1 ASN 110 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 1ujdA1 MET 111 H -0.03 0.63 0.29 -0.55 8.47 8.81 1ujdA1 MET 111 HA -0.08 0.18 0.80 -0.75 4.52 4.67 1ujdA1 MET 111 HB2 -0.11 -0.11 0.03 -0.04 2.15 1.92 1ujdA1 MET 111 HB3 -0.29 0.02 -0.16 -0.04 2.03 1.55 1ujdA1 MET 111 HG2 -0.09 0.06 -0.08 -0.04 2.63 2.48 1ujdA1 MET 111 HG3 -0.05 -0.06 -0.23 -0.04 2.56 2.19 1ujdA1 MET 111 HE3 0.00 -0.00 -0.25 -0.04 2.10 1.80 1ujdA1 SER 112 H -0.05 -0.01 0.17 -0.55 8.46 8.02 1ujdA1 SER 112 HA -0.03 -0.02 0.41 -0.75 4.49 4.11 1ujdA1 SER 112 HB2 -0.03 -0.04 -0.36 -0.04 3.95 3.48 1ujdA1 SER 112 HB3 -0.04 0.10 0.25 -0.04 3.93 4.20 1ujdA1 GLY 113 H -0.04 0.06 0.12 -0.55 8.43 8.02 1ujdA1 GLY 113 HA2 -0.09 0.27 0.74 -0.51 4.01 4.41 1ujdA1 GLY 113 HA3 -0.09 -0.02 0.22 -0.51 4.01 3.62 1ujdA1 PRO 114 HA 0.00 0.14 0.45 -0.51 4.44 4.53 1ujdA1 PRO 114 HB2 0.00 -0.01 0.20 -0.04 2.28 2.43 1ujdA1 PRO 114 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 1ujdA1 PRO 114 HG2 0.00 0.00 0.09 -0.04 2.03 2.09 1ujdA1 PRO 114 HG3 -0.01 0.06 0.09 -0.04 2.03 2.12 1ujdA1 PRO 114 HD2 -0.02 0.06 0.10 -0.04 3.68 3.78 1ujdA1 PRO 114 HD3 -0.04 0.21 0.20 -0.04 3.65 3.99 1ujdA1 SER 115 H 0.02 0.65 0.04 -0.55 8.46 8.63 1ujdA1 SER 115 HA 0.04 0.09 0.78 -0.75 4.49 4.65 1ujdA1 SER 115 HB2 0.08 -0.04 -0.06 -0.04 3.95 3.89 1ujdA1 SER 115 HB3 0.04 0.05 0.09 -0.04 3.93 4.06 1ujdA1 SER 116 H 0.02 0.12 0.11 -0.55 8.46 8.17 1ujdA1 SER 116 HA 0.01 0.19 0.67 -0.75 4.49 4.61 1ujdA1 SER 116 HB2 0.01 0.02 0.12 -0.04 3.95 4.05 1ujdA1 SER 116 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.88 1ujdA1 GLY 117 H 0.01 0.10 0.01 -0.55 8.43 8.01 1ujdA1 GLY 117 HA2 0.01 0.29 0.65 -0.51 4.01 4.44 1ujdA1 GLY 117 HA3 0.01 0.05 0.13 -0.51 4.01 3.69