============================================================================= 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 -6.513 -15.368 7.898 -99.200 -91.000 TYR 9 0.840 -8.222 -11.595 1.719 -99.200 -91.000 PHE 11 1.000 -4.573 -13.921 0.704 -99.200 -91.000 HIS 13 0.900 -4.883 -11.277 5.861 -99.200 -91.000 HIS 25 0.900 5.205 11.422 23.309 -99.200 -91.000 HIS 45 0.900 -6.361 -12.356 -6.735 -99.200 -91.000 TYR 52 0.840 5.641 -3.807 -6.919 -99.200 -91.000 TRP 77 1.040 -2.362 3.337 1.032 -99.200 -91.000 TRP6 77 1.020 -0.597 2.890 2.515 -99.200 -91.000 TYR 87 0.840 3.711 5.330 -11.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujdA11 GLY 1 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.60 1ujdA11 GLY 1 HA3 -0.00 -0.07 0.23 -0.51 4.01 3.65 1ujdA11 SER 2 H -0.00 0.27 0.15 -0.55 8.46 8.33 1ujdA11 SER 2 HA -0.00 0.06 0.45 -0.75 4.49 4.24 1ujdA11 SER 2 HB2 -0.00 0.01 -0.41 -0.04 3.95 3.50 1ujdA11 SER 2 HB3 -0.00 0.04 -0.12 -0.04 3.93 3.81 1ujdA11 SER 3 H -0.00 0.11 0.16 -0.55 8.46 8.18 1ujdA11 SER 3 HA -0.00 0.22 0.84 -0.75 4.49 4.79 1ujdA11 SER 3 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.93 1ujdA11 SER 3 HB3 -0.00 0.03 0.05 -0.04 3.93 3.96 1ujdA11 GLY 4 H -0.01 0.15 0.09 -0.55 8.43 8.12 1ujdA11 GLY 4 HA2 -0.01 -0.06 0.34 -0.51 4.01 3.77 1ujdA11 GLY 4 HA3 -0.01 0.19 0.66 -0.51 4.01 4.34 1ujdA11 SER 5 H -0.01 0.07 0.12 -0.55 8.46 8.10 1ujdA11 SER 5 HA -0.01 0.13 0.48 -0.75 4.49 4.34 1ujdA11 SER 5 HB2 -0.01 -0.11 0.09 -0.04 3.95 3.89 1ujdA11 SER 5 HB3 -0.01 0.06 -0.03 -0.04 3.93 3.91 1ujdA11 SER 6 H -0.01 -0.04 -0.01 -0.55 8.46 7.85 1ujdA11 SER 6 HA -0.00 -0.05 0.33 -0.75 4.49 4.01 1ujdA11 SER 6 HB2 -0.00 -0.03 -0.38 -0.04 3.95 3.50 1ujdA11 SER 6 HB3 -0.00 0.19 0.15 -0.04 3.93 4.22 1ujdA11 GLY 7 H -0.02 0.05 0.07 -0.55 8.43 7.97 1ujdA11 GLY 7 HA2 -0.05 0.18 0.64 -0.51 4.01 4.26 1ujdA11 GLY 7 HA3 -0.08 -0.03 0.26 -0.51 4.01 3.64 1ujdA11 HIS 8 H -0.07 0.32 0.16 -0.55 8.41 8.28 1ujdA11 HIS 8 HA -0.30 0.01 0.61 -0.75 4.63 4.20 1ujdA11 HIS 8 HB2 -0.08 0.01 -0.38 -0.04 3.26 2.78 1ujdA11 HIS 8 HB3 -0.10 0.05 -0.04 -0.04 3.20 3.06 1ujdA11 HIS 8 HD2 0.01 -0.03 -0.00 -0.04 6.97 6.91 1ujdA11 HIS 8 HE1 -0.09 0.03 -0.03 -0.04 7.75 7.61 1ujdA11 TYR 9 H -0.84 0.09 0.10 -0.55 8.29 7.09 1ujdA11 TYR 9 HA -0.24 0.11 0.51 -0.75 4.56 4.19 1ujdA11 TYR 9 HB2 -1.57 0.13 0.10 -0.04 3.06 1.68 1ujdA11 TYR 9 HB3 -1.72 -0.19 0.14 -0.04 2.98 1.16 1ujdA11 TYR 9 HD2 -0.40 0.03 -0.03 -0.04 7.15 6.71 1ujdA11 TYR 9 HE2 0.16 0.00 -0.08 -0.04 6.85 6.90 1ujdA11 ILE 10 H 0.01 0.09 0.16 -0.55 8.25 7.96 1ujdA11 ILE 10 HA 0.01 0.19 0.55 -0.75 4.18 4.17 1ujdA11 ILE 10 HB 0.07 0.02 0.10 -0.04 1.89 2.04 1ujdA11 ILE 10 HG12 0.13 -0.00 0.07 -0.04 1.49 1.65 1ujdA11 ILE 10 HG13 0.31 -0.08 0.04 -0.04 1.21 1.44 1ujdA11 ILE 10 HG23 0.05 0.02 0.02 -0.04 0.93 0.98 1ujdA11 ILE 10 HD13 0.08 0.01 -0.04 -0.04 0.88 0.89 1ujdA11 PHE 11 H -0.49 -0.07 -0.22 -0.55 8.34 7.00 1ujdA11 PHE 11 HA 0.06 0.27 0.87 -0.75 4.62 5.06 1ujdA11 PHE 11 HB2 0.04 0.08 -0.01 -0.04 3.15 3.22 1ujdA11 PHE 11 HB3 0.00 0.01 -0.06 -0.04 3.06 2.97 1ujdA11 PHE 11 HD2 0.01 0.06 -0.27 -0.04 7.28 7.05 1ujdA11 PHE 11 HE2 -0.22 0.01 -0.10 -0.04 7.38 7.03 1ujdA11 PHE 11 HZ -0.99 0.01 -0.08 -0.04 7.32 6.22 1ujdA11 PRO 12 HA 0.25 0.13 0.59 -0.51 4.44 4.90 1ujdA11 PRO 12 HB2 0.16 0.01 0.08 -0.04 2.28 2.48 1ujdA11 PRO 12 HB3 0.14 0.08 0.10 -0.04 2.02 2.30 1ujdA11 PRO 12 HG2 0.14 -0.09 0.17 -0.04 2.03 2.21 1ujdA11 PRO 12 HG3 0.11 0.10 0.10 -0.04 2.03 2.30 1ujdA11 PRO 12 HD2 0.26 0.04 0.19 -0.04 3.68 4.13 1ujdA11 PRO 12 HD3 0.17 0.21 0.22 -0.04 3.65 4.22 1ujdA11 HIS 13 H 0.31 0.30 0.31 -0.55 8.41 8.79 1ujdA11 HIS 13 HA 0.17 0.04 1.00 -0.75 4.63 5.09 1ujdA11 HIS 13 HB2 0.27 0.10 0.00 -0.04 3.26 3.59 1ujdA11 HIS 13 HB3 0.33 -0.02 -0.27 -0.04 3.20 3.19 1ujdA11 HIS 13 HD2 0.26 -0.02 -0.13 -0.04 6.97 7.03 1ujdA11 HIS 13 HE1 -0.60 0.08 0.01 -0.04 7.75 7.20 1ujdA11 ALA 14 H -0.02 0.52 0.30 -0.55 8.40 8.66 1ujdA11 ALA 14 HA -0.21 0.12 0.76 -0.75 4.34 4.26 1ujdA11 ALA 14 HB3 -0.00 0.03 -0.07 -0.04 1.41 1.32 1ujdA11 ARG 15 H -0.18 0.21 0.12 -0.55 8.46 8.06 1ujdA11 ARG 15 HA -0.10 0.28 1.13 -0.75 4.34 4.90 1ujdA11 ARG 15 HB2 -0.17 -0.00 0.16 -0.04 1.90 1.85 1ujdA11 ARG 15 HB3 -0.09 -0.02 0.09 -0.04 1.80 1.73 1ujdA11 ARG 15 HG2 -0.08 0.10 -0.02 -0.04 1.67 1.64 1ujdA11 ARG 15 HG3 -0.19 -0.04 -0.09 -0.04 1.67 1.31 1ujdA11 ARG 15 HD2 -0.09 0.00 -0.02 -0.04 3.22 3.08 1ujdA11 ARG 15 HD3 -0.06 -0.04 -0.09 -0.04 3.22 2.99 1ujdA11 ILE 16 H -0.02 0.32 0.10 -0.55 8.25 8.10 1ujdA11 ILE 16 HA -0.03 0.18 0.99 -0.75 4.18 4.57 1ujdA11 ILE 16 HB 0.01 -0.01 0.04 -0.04 1.89 1.89 1ujdA11 ILE 16 HG12 0.01 0.03 -0.08 -0.04 1.49 1.41 1ujdA11 ILE 16 HG13 -0.01 0.08 -0.11 -0.04 1.21 1.13 1ujdA11 ILE 16 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 1ujdA11 ILE 16 HD13 -0.01 -0.04 -0.38 -0.04 0.88 0.41 1ujdA11 LYS 17 H -0.04 0.20 0.11 -0.55 8.42 8.13 1ujdA11 LYS 17 HA -0.09 0.06 0.80 -0.75 4.32 4.34 1ujdA11 LYS 17 HB2 -0.12 -0.07 -0.07 -0.04 1.87 1.58 1ujdA11 LYS 17 HB3 -0.07 0.01 0.06 -0.04 1.79 1.75 1ujdA11 LYS 17 HG2 -0.06 0.11 -0.69 -0.04 1.46 0.78 1ujdA11 LYS 17 HG3 -0.07 -0.02 -0.19 -0.04 1.46 1.14 1ujdA11 LYS 17 HD2 -0.04 -0.01 0.08 -0.04 1.69 1.68 1ujdA11 LYS 17 HD3 -0.03 -0.03 -0.15 -0.04 1.68 1.43 1ujdA11 LYS 17 HE2 -0.03 -0.04 -0.08 -0.04 2.99 2.80 1ujdA11 LYS 17 HE3 -0.04 0.00 -0.06 -0.04 2.99 2.85 1ujdA11 ILE 18 H -0.07 0.57 0.33 -0.55 8.25 8.53 1ujdA11 ILE 18 HA 0.02 0.13 0.57 -0.75 4.18 4.14 1ujdA11 ILE 18 HB 0.06 -0.11 0.16 -0.04 1.89 1.95 1ujdA11 ILE 18 HG12 0.11 -0.02 -0.08 -0.04 1.49 1.47 1ujdA11 ILE 18 HG13 0.07 0.07 -0.01 -0.04 1.21 1.30 1ujdA11 ILE 18 HG23 0.07 0.02 -0.24 -0.04 0.93 0.74 1ujdA11 ILE 18 HD13 0.34 -0.02 -0.07 -0.04 0.88 1.09 1ujdA11 THR 19 H 0.01 0.25 0.19 -0.55 8.28 8.18 1ujdA11 THR 19 HA -0.01 0.11 0.87 -0.75 4.39 4.60 1ujdA11 THR 19 HB 0.00 -0.02 -0.24 -0.04 4.32 4.02 1ujdA11 THR 19 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.03 1ujdA11 ARG 20 H -0.00 0.05 0.08 -0.55 8.46 8.04 1ujdA11 ARG 20 HA 0.01 0.11 0.55 -0.75 4.34 4.26 1ujdA11 ARG 20 HB2 0.00 0.16 0.18 -0.04 1.90 2.20 1ujdA11 ARG 20 HB3 -0.00 -0.10 0.12 -0.04 1.80 1.77 1ujdA11 ARG 20 HG2 -0.01 0.02 -0.08 -0.04 1.67 1.55 1ujdA11 ARG 20 HG3 -0.00 -0.00 0.11 -0.04 1.67 1.73 1ujdA11 ARG 20 HD2 -0.00 -0.09 0.09 -0.04 3.22 3.19 1ujdA11 ARG 20 HD3 -0.00 -0.01 0.12 -0.04 3.22 3.29 1ujdA11 ASP 21 H 0.00 -0.09 -0.02 -0.55 8.40 7.74 1ujdA11 ASP 21 HA 0.01 0.33 0.94 -0.75 4.63 5.14 1ujdA11 ASP 21 HB2 0.02 -0.16 0.13 -0.04 2.71 2.66 1ujdA11 ASP 21 HB3 0.06 0.09 -0.08 -0.04 2.70 2.73 1ujdA11 SER 22 H 0.03 0.02 0.04 -0.55 8.46 8.00 1ujdA11 SER 22 HA 0.02 -0.04 0.37 -0.75 4.49 4.09 1ujdA11 SER 22 HB2 0.00 -0.05 -0.01 -0.04 3.95 3.86 1ujdA11 SER 22 HB3 0.01 0.13 -0.35 -0.04 3.93 3.68 1ujdA11 LYS 23 H 0.04 0.06 -0.02 -0.55 8.42 7.95 1ujdA11 LYS 23 HA 0.01 -0.01 0.33 -0.75 4.32 3.90 1ujdA11 LYS 23 HB2 0.01 0.03 -0.44 -0.04 1.87 1.43 1ujdA11 LYS 23 HB3 0.01 0.04 0.16 -0.04 1.79 1.97 1ujdA11 LYS 23 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 1ujdA11 LYS 23 HG3 0.00 -0.03 -0.03 -0.04 1.46 1.37 1ujdA11 LYS 23 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1ujdA11 LYS 23 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1ujdA11 LYS 23 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1ujdA11 LYS 23 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1ujdA11 ASP 24 H 0.03 0.63 0.19 -0.55 8.40 8.70 1ujdA11 ASP 24 HA 0.05 -0.04 0.30 -0.75 4.63 4.18 1ujdA11 ASP 24 HB2 0.03 0.28 0.14 -0.04 2.71 3.12 1ujdA11 ASP 24 HB3 0.03 -0.05 -0.09 -0.04 2.70 2.55 1ujdA11 HIS 25 H 0.13 0.13 0.11 -0.55 8.41 8.24 1ujdA11 HIS 25 HA 0.00 0.11 0.75 -0.75 4.63 4.74 1ujdA11 HIS 25 HB2 0.00 0.05 0.16 -0.04 3.26 3.43 1ujdA11 HIS 25 HB3 0.00 -0.01 0.23 -0.04 3.20 3.37 1ujdA11 HIS 25 HD2 -0.00 0.03 -0.16 -0.04 6.97 6.80 1ujdA11 HIS 25 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.69 1ujdA11 THR 26 H -0.02 0.36 -0.20 -0.55 8.28 7.87 1ujdA11 THR 26 HA -0.02 0.17 0.83 -0.75 4.39 4.62 1ujdA11 THR 26 HB 0.00 0.01 0.01 -0.04 4.32 4.29 1ujdA11 THR 26 HG23 0.02 -0.03 -0.35 -0.04 1.22 0.82 1ujdA11 VAL 27 H -0.08 0.25 -0.01 -0.55 8.24 7.86 1ujdA11 VAL 27 HA -0.05 0.13 0.95 -0.75 4.13 4.41 1ujdA11 VAL 27 HB -0.12 0.03 0.06 -0.04 2.12 2.05 1ujdA11 VAL 27 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.76 1ujdA11 VAL 27 HG23 -0.14 -0.02 -0.19 -0.04 0.95 0.55 1ujdA11 SER 28 H -0.02 0.02 0.06 -0.55 8.46 7.97 1ujdA11 SER 28 HA -0.02 0.17 0.68 -0.75 4.49 4.56 1ujdA11 SER 28 HB2 -0.01 0.05 -0.02 -0.04 3.95 3.93 1ujdA11 SER 28 HB3 -0.01 0.10 -0.13 -0.04 3.93 3.84 1ujdA11 GLY 29 H -0.01 0.10 0.01 -0.55 8.43 7.99 1ujdA11 GLY 29 HA2 -0.01 -0.05 0.38 -0.51 4.01 3.81 1ujdA11 GLY 29 HA3 -0.01 0.20 0.62 -0.51 4.01 4.32 1ujdA11 ASN 30 H -0.00 -0.02 0.15 -0.55 8.53 8.11 1ujdA11 ASN 30 HA 0.00 0.18 0.64 -0.75 4.76 4.82 1ujdA11 ASN 30 HB2 0.00 -0.15 -0.14 -0.04 2.88 2.55 1ujdA11 ASN 30 HB3 0.00 0.14 0.02 -0.04 2.79 2.92 1ujdA11 ASN 30 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 1ujdA11 ASN 30 HD22 0.00 0.06 0.02 -0.04 7.74 7.77 1ujdA11 GLY 31 H 0.00 -0.01 0.20 -0.55 8.43 8.08 1ujdA11 GLY 31 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 1ujdA11 GLY 31 HA3 0.01 0.13 0.50 -0.51 4.01 4.14 1ujdA11 LEU 32 H 0.03 0.07 0.15 -0.55 8.37 8.08 1ujdA11 LEU 32 HA 0.05 -0.00 0.53 -0.75 4.35 4.17 1ujdA11 LEU 32 HB2 0.08 0.03 0.03 -0.04 1.64 1.74 1ujdA11 LEU 32 HB3 0.12 -0.01 -0.07 -0.04 1.64 1.63 1ujdA11 LEU 32 HG 0.08 -0.04 -0.09 -0.04 1.64 1.55 1ujdA11 LEU 32 HD13 0.04 -0.04 -0.20 -0.04 0.93 0.70 1ujdA11 LEU 32 HD23 0.17 -0.00 -0.18 -0.04 0.89 0.83 1ujdA11 GLY 33 H 0.04 0.01 0.05 -0.55 8.43 7.99 1ujdA11 GLY 33 HA2 -0.01 0.17 0.62 -0.51 4.01 4.29 1ujdA11 GLY 33 HA3 0.00 0.09 0.31 -0.51 4.01 3.90 1ujdA11 ILE 34 H -0.06 0.36 0.09 -0.55 8.25 8.09 1ujdA11 ILE 34 HA -0.06 0.11 0.79 -0.75 4.18 4.27 1ujdA11 ILE 34 HB -0.02 -0.04 -0.21 -0.04 1.89 1.58 1ujdA11 ILE 34 HG12 -0.22 -0.02 -0.26 -0.04 1.49 0.95 1ujdA11 ILE 34 HG13 -0.08 0.06 0.06 -0.04 1.21 1.20 1ujdA11 ILE 34 HG23 -0.27 0.00 -0.10 -0.04 0.93 0.52 1ujdA11 ILE 34 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.71 1ujdA11 ARG 35 H -0.11 0.68 0.28 -0.55 8.46 8.76 1ujdA11 ARG 35 HA -0.16 0.24 1.06 -0.75 4.34 4.72 1ujdA11 ARG 35 HB2 -0.08 -0.06 0.31 -0.04 1.90 2.02 1ujdA11 ARG 35 HB3 -0.09 0.03 0.04 -0.04 1.80 1.74 1ujdA11 ARG 35 HG2 -0.08 0.07 -0.21 -0.04 1.67 1.41 1ujdA11 ARG 35 HG3 -0.05 -0.02 -0.15 -0.04 1.67 1.41 1ujdA11 ARG 35 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.09 1ujdA11 ARG 35 HD3 -0.04 0.03 -0.03 -0.04 3.22 3.14 1ujdA11 ILE 36 H -0.27 0.29 0.07 -0.55 8.25 7.79 1ujdA11 ILE 36 HA -0.32 0.25 1.08 -0.75 4.18 4.43 1ujdA11 ILE 36 HB -0.41 0.01 -0.02 -0.04 1.89 1.42 1ujdA11 ILE 36 HG12 -0.22 0.01 -0.40 -0.04 1.49 0.83 1ujdA11 ILE 36 HG13 -0.34 -0.12 -0.49 -0.04 1.21 0.21 1ujdA11 ILE 36 HG23 -0.20 -0.03 -0.43 -0.04 0.93 0.24 1ujdA11 ILE 36 HD13 -0.58 0.01 -0.20 -0.04 0.88 0.07 1ujdA11 VAL 37 H -0.53 0.45 0.27 -0.55 8.24 7.88 1ujdA11 VAL 37 HA 0.03 0.09 0.79 -0.75 4.13 4.29 1ujdA11 VAL 37 HB -0.45 0.04 0.13 -0.04 2.12 1.80 1ujdA11 VAL 37 HG13 0.12 0.00 -0.10 -0.04 0.97 0.96 1ujdA11 VAL 37 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.88 1ujdA11 GLY 38 H 0.16 0.09 0.23 -0.55 8.43 8.36 1ujdA11 GLY 38 HA2 0.05 0.27 0.76 -0.51 4.01 4.58 1ujdA11 GLY 38 HA3 0.03 -0.03 0.01 -0.51 4.01 3.50 1ujdA11 GLY 39 H 0.05 0.14 -0.07 -0.55 8.43 8.01 1ujdA11 GLY 39 HA2 0.04 0.11 0.34 -0.51 4.01 3.99 1ujdA11 GLY 39 HA3 0.06 -0.06 0.52 -0.51 4.01 4.02 1ujdA11 LYS 40 H 0.08 0.41 0.14 -0.55 8.42 8.49 1ujdA11 LYS 40 HA 0.05 0.19 0.94 -0.75 4.32 4.74 1ujdA11 LYS 40 HB2 0.24 0.02 -0.29 -0.04 1.87 1.81 1ujdA11 LYS 40 HB3 0.17 -0.00 -0.13 -0.04 1.79 1.79 1ujdA11 LYS 40 HG2 -0.08 0.04 -0.07 -0.04 1.46 1.30 1ujdA11 LYS 40 HG3 0.01 -0.06 0.07 -0.04 1.46 1.43 1ujdA11 LYS 40 HD2 0.08 0.01 0.01 -0.04 1.69 1.75 1ujdA11 LYS 40 HD3 0.26 -0.03 -0.12 -0.04 1.68 1.75 1ujdA11 LYS 40 HE2 0.29 -0.00 -0.02 -0.04 2.99 3.22 1ujdA11 LYS 40 HE3 -0.00 0.05 0.01 -0.04 2.99 3.01 1ujdA11 GLU 41 H -0.00 0.15 0.07 -0.55 8.60 8.28 1ujdA11 GLU 41 HA -0.00 0.07 0.18 -0.75 4.29 3.78 1ujdA11 GLU 41 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.09 1ujdA11 GLU 41 HB3 -0.02 0.03 -0.18 -0.04 1.99 1.78 1ujdA11 GLU 41 HG2 -0.00 -0.01 -0.34 -0.04 2.34 1.94 1ujdA11 GLU 41 HG3 -0.00 -0.02 -0.13 -0.04 2.34 2.15 1ujdA11 ILE 42 H -0.01 0.73 0.25 -0.55 8.25 8.67 1ujdA11 ILE 42 HA -0.05 0.22 0.70 -0.75 4.18 4.29 1ujdA11 ILE 42 HB 0.01 -0.10 0.18 -0.04 1.89 1.94 1ujdA11 ILE 42 HG12 -0.01 -0.01 -0.16 -0.04 1.49 1.27 1ujdA11 ILE 42 HG13 -0.01 0.16 -0.04 -0.04 1.21 1.28 1ujdA11 ILE 42 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.70 1ujdA11 ILE 42 HD13 -0.06 -0.00 -0.22 -0.04 0.88 0.55 1ujdA11 PRO 43 HA -0.03 0.14 0.39 -0.51 4.44 4.43 1ujdA11 PRO 43 HB2 -0.05 0.03 0.21 -0.04 2.28 2.43 1ujdA11 PRO 43 HB3 -0.05 0.04 0.07 -0.04 2.02 2.04 1ujdA11 PRO 43 HG2 -0.08 0.01 0.02 -0.04 2.03 1.94 1ujdA11 PRO 43 HG3 -0.09 0.04 0.09 -0.04 2.03 2.03 1ujdA11 PRO 43 HD2 -0.08 0.03 0.09 -0.04 3.68 3.67 1ujdA11 PRO 43 HD3 -0.09 0.50 0.30 -0.04 3.65 4.31 1ujdA11 GLY 44 H -0.02 0.51 -0.22 -0.55 8.43 8.16 1ujdA11 GLY 44 HA2 -0.06 0.11 0.45 -0.51 4.01 4.00 1ujdA11 GLY 44 HA3 -0.08 0.05 0.20 -0.51 4.01 3.68 1ujdA11 HIS 45 H 0.06 0.18 -0.05 -0.55 8.41 8.05 1ujdA11 HIS 45 HA -0.07 0.20 0.65 -0.75 4.63 4.66 1ujdA11 HIS 45 HB2 -0.07 0.00 0.14 -0.04 3.26 3.29 1ujdA11 HIS 45 HB3 -0.04 -0.05 0.28 -0.04 3.20 3.35 1ujdA11 HIS 45 HD2 -0.19 -0.01 -0.08 -0.04 6.97 6.64 1ujdA11 HIS 45 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.68 1ujdA11 SER 46 H -0.05 0.45 -0.59 -0.55 8.46 7.73 1ujdA11 SER 46 HA -0.02 0.06 0.32 -0.75 4.49 4.09 1ujdA11 SER 46 HB2 0.01 0.00 -0.42 -0.04 3.95 3.50 1ujdA11 SER 46 HB3 0.01 -0.02 0.19 -0.04 3.93 4.07 1ujdA11 GLY 47 H 0.03 0.41 0.30 -0.55 8.43 8.62 1ujdA11 GLY 47 HA2 0.00 0.08 0.35 -0.51 4.01 3.94 1ujdA11 GLY 47 HA3 0.00 0.02 0.36 -0.51 4.01 3.89 1ujdA11 GLU 48 H 0.03 0.22 0.16 -0.55 8.60 8.47 1ujdA11 GLU 48 HA 0.01 0.21 1.06 -0.75 4.29 4.82 1ujdA11 GLU 48 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 1ujdA11 GLU 48 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.06 1ujdA11 GLU 48 HG2 -0.04 -0.00 0.07 -0.04 2.34 2.32 1ujdA11 GLU 48 HG3 -0.02 0.13 0.16 -0.04 2.34 2.56 1ujdA11 ILE 49 H 0.00 0.14 0.19 -0.55 8.25 8.03 1ujdA11 ILE 49 HA 0.01 0.28 0.37 -0.75 4.18 4.09 1ujdA11 ILE 49 HB 0.02 -0.11 -0.03 -0.04 1.89 1.73 1ujdA11 ILE 49 HG12 0.01 0.05 0.06 -0.04 1.49 1.57 1ujdA11 ILE 49 HG13 0.00 -0.10 0.15 -0.04 1.21 1.22 1ujdA11 ILE 49 HG23 0.01 0.03 -0.24 -0.04 0.93 0.70 1ujdA11 ILE 49 HD13 0.02 -0.07 -0.09 -0.04 0.88 0.69 1ujdA11 GLY 50 H 0.04 0.41 0.35 -0.55 8.43 8.68 1ujdA11 GLY 50 HA2 0.01 -0.15 0.66 -0.51 4.01 4.02 1ujdA11 GLY 50 HA3 0.01 0.16 0.40 -0.51 4.01 4.07 1ujdA11 ALA 51 H 0.05 0.30 0.12 -0.55 8.40 8.32 1ujdA11 ALA 51 HA 0.07 0.41 1.10 -0.75 4.34 5.16 1ujdA11 ALA 51 HB3 -0.03 -0.03 -0.18 -0.04 1.41 1.14 1ujdA11 TYR 52 H -0.09 0.60 0.23 -0.55 8.29 8.47 1ujdA11 TYR 52 HA -0.01 -0.01 0.76 -0.75 4.56 4.54 1ujdA11 TYR 52 HB2 -0.00 0.16 -0.11 -0.04 3.06 3.06 1ujdA11 TYR 52 HB3 -0.01 -0.02 -0.37 -0.04 2.98 2.54 1ujdA11 TYR 52 HD2 -0.00 0.06 -0.24 -0.04 7.15 6.93 1ujdA11 TYR 52 HE2 -0.00 0.01 -0.08 -0.04 6.85 6.74 1ujdA11 ILE 53 H 0.11 0.53 0.13 -0.55 8.25 8.46 1ujdA11 ILE 53 HA -0.18 0.01 0.47 -0.75 4.18 3.73 1ujdA11 ILE 53 HB 0.06 0.11 0.11 -0.04 1.89 2.13 1ujdA11 ILE 53 HG12 -0.05 -0.06 -0.14 -0.04 1.49 1.21 1ujdA11 ILE 53 HG13 -0.01 -0.07 -0.07 -0.04 1.21 1.01 1ujdA11 ILE 53 HG23 -0.02 -0.01 -0.41 -0.04 0.93 0.45 1ujdA11 ILE 53 HD13 0.06 0.02 -0.09 -0.04 0.88 0.83 1ujdA11 ALA 54 H -0.25 0.95 0.65 -0.55 8.40 9.20 1ujdA11 ALA 54 HA -0.07 0.16 0.82 -0.75 4.34 4.49 1ujdA11 ALA 54 HB3 -0.25 -0.01 0.07 -0.04 1.41 1.18 1ujdA11 LYS 55 H -0.10 0.35 0.34 -0.55 8.42 8.46 1ujdA11 LYS 55 HA -0.01 0.24 0.84 -0.75 4.32 4.63 1ujdA11 LYS 55 HB2 -0.02 0.11 -0.10 -0.04 1.87 1.83 1ujdA11 LYS 55 HB3 -0.04 -0.06 0.01 -0.04 1.79 1.66 1ujdA11 LYS 55 HG2 -0.02 0.01 -0.16 -0.04 1.46 1.25 1ujdA11 LYS 55 HG3 -0.02 -0.08 -0.54 -0.04 1.46 0.77 1ujdA11 LYS 55 HD2 -0.00 -0.10 0.01 -0.04 1.69 1.55 1ujdA11 LYS 55 HD3 -0.00 0.04 -0.06 -0.04 1.68 1.61 1ujdA11 LYS 55 HE2 -0.01 -0.07 -0.32 -0.04 2.99 2.56 1ujdA11 LYS 55 HE3 -0.00 0.10 -0.14 -0.04 2.99 2.91 1ujdA11 ILE 56 H -0.01 0.28 0.03 -0.55 8.25 8.00 1ujdA11 ILE 56 HA -0.02 0.05 1.00 -0.75 4.18 4.46 1ujdA11 ILE 56 HB 0.01 0.03 0.07 -0.04 1.89 1.95 1ujdA11 ILE 56 HG12 -0.01 -0.00 -0.26 -0.04 1.49 1.18 1ujdA11 ILE 56 HG13 0.00 -0.03 -0.42 -0.04 1.21 0.72 1ujdA11 ILE 56 HG23 0.01 0.07 -0.15 -0.04 0.93 0.82 1ujdA11 ILE 56 HD13 0.02 0.02 -0.37 -0.04 0.88 0.51 1ujdA11 LEU 57 H -0.02 0.13 -0.03 -0.55 8.37 7.91 1ujdA11 LEU 57 HA -0.01 0.06 0.26 -0.75 4.35 3.90 1ujdA11 LEU 57 HB2 -0.01 0.07 0.08 -0.04 1.64 1.74 1ujdA11 LEU 57 HB3 -0.00 0.14 -0.06 -0.04 1.64 1.68 1ujdA11 LEU 57 HG -0.01 0.03 0.00 -0.04 1.64 1.63 1ujdA11 LEU 57 HD13 -0.02 -0.06 -0.21 -0.04 0.93 0.60 1ujdA11 LEU 57 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.84 1ujdA11 PRO 58 HA 0.01 0.10 0.59 -0.51 4.44 4.63 1ujdA11 PRO 58 HB2 0.00 0.05 -0.03 -0.04 2.28 2.27 1ujdA11 PRO 58 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1ujdA11 PRO 58 HG2 0.00 0.06 0.06 -0.04 2.03 2.10 1ujdA11 PRO 58 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1ujdA11 PRO 58 HD2 -0.00 0.10 0.16 -0.04 3.68 3.89 1ujdA11 PRO 58 HD3 -0.00 0.09 0.16 -0.04 3.65 3.85 1ujdA11 GLY 59 H 0.01 0.15 0.15 -0.55 8.43 8.19 1ujdA11 GLY 59 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 1ujdA11 GLY 59 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 1ujdA11 GLY 60 H 0.01 0.04 -0.40 -0.55 8.43 7.54 1ujdA11 GLY 60 HA2 0.01 0.29 0.63 -0.51 4.01 4.44 1ujdA11 GLY 60 HA3 0.01 -0.04 0.18 -0.51 4.01 3.66 1ujdA11 SER 61 H 0.03 0.18 0.15 -0.55 8.46 8.27 1ujdA11 SER 61 HA 0.02 0.24 0.51 -0.75 4.49 4.51 1ujdA11 SER 61 HB2 0.04 -0.16 0.09 -0.04 3.95 3.88 1ujdA11 SER 61 HB3 0.04 0.04 -0.03 -0.04 3.93 3.94 1ujdA11 ALA 62 H 0.04 0.07 -0.03 -0.55 8.40 7.94 1ujdA11 ALA 62 HA 0.07 0.13 0.46 -0.75 4.34 4.24 1ujdA11 ALA 62 HB3 0.06 0.02 -0.00 -0.04 1.41 1.44 1ujdA11 GLU 63 H 0.03 0.02 -0.31 -0.55 8.60 7.79 1ujdA11 GLU 63 HA 0.02 0.15 0.33 -0.75 4.29 4.04 1ujdA11 GLU 63 HB2 0.01 0.12 0.00 -0.04 2.09 2.19 1ujdA11 GLU 63 HB3 0.02 -0.13 -0.04 -0.04 1.99 1.79 1ujdA11 GLU 63 HG2 0.01 -0.09 0.06 -0.04 2.34 2.28 1ujdA11 GLU 63 HG3 0.02 0.06 0.08 -0.04 2.34 2.45 1ujdA11 GLN 64 H 0.02 0.05 -0.84 -0.55 8.47 7.16 1ujdA11 GLN 64 HA 0.02 0.05 0.35 -0.75 4.36 4.03 1ujdA11 GLN 64 HB2 0.02 0.06 0.20 -0.04 2.15 2.39 1ujdA11 GLN 64 HB3 0.02 -0.02 -0.04 -0.04 2.02 1.94 1ujdA11 GLN 64 HG2 0.01 -0.07 -0.03 -0.04 2.40 2.28 1ujdA11 GLN 64 HG3 0.02 0.12 -0.08 -0.04 2.39 2.40 1ujdA11 GLN 64 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 1ujdA11 GLN 64 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1ujdA11 THR 65 H 0.03 0.28 -0.13 -0.55 8.28 7.91 1ujdA11 THR 65 HA 0.02 0.03 0.34 -0.75 4.39 4.03 1ujdA11 THR 65 HB 0.03 -0.07 0.02 -0.04 4.32 4.25 1ujdA11 THR 65 HG23 0.03 0.02 0.06 -0.04 1.22 1.29 1ujdA11 GLY 66 H 0.03 0.19 -0.63 -0.55 8.43 7.47 1ujdA11 GLY 66 HA2 0.02 0.12 0.32 -0.51 4.01 3.96 1ujdA11 GLY 66 HA3 0.02 0.14 0.58 -0.51 4.01 4.24 1ujdA11 LYS 67 H 0.02 0.22 -0.77 -0.55 8.42 7.34 1ujdA11 LYS 67 HA 0.03 0.11 0.36 -0.75 4.32 4.06 1ujdA11 LYS 67 HB2 0.02 0.04 -0.00 -0.04 1.87 1.89 1ujdA11 LYS 67 HB3 0.03 -0.05 -0.11 -0.04 1.79 1.62 1ujdA11 LYS 67 HG2 0.03 0.05 0.04 -0.04 1.46 1.54 1ujdA11 LYS 67 HG3 0.02 0.02 -0.01 -0.04 1.46 1.45 1ujdA11 LYS 67 HD2 0.02 -0.05 -0.08 -0.04 1.69 1.54 1ujdA11 LYS 67 HD3 0.04 0.01 -0.04 -0.04 1.68 1.64 1ujdA11 LYS 67 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 1ujdA11 LYS 67 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1ujdA11 LEU 68 H 0.04 -0.04 -0.55 -0.55 8.37 7.27 1ujdA11 LEU 68 HA 0.05 0.12 0.64 -0.75 4.35 4.40 1ujdA11 LEU 68 HB2 0.05 0.18 -0.01 -0.04 1.64 1.81 1ujdA11 LEU 68 HB3 0.05 -0.06 -0.15 -0.04 1.64 1.44 1ujdA11 LEU 68 HG 0.08 -0.02 -0.05 -0.04 1.64 1.61 1ujdA11 LEU 68 HD13 0.10 -0.00 -0.09 -0.04 0.93 0.89 1ujdA11 LEU 68 HD23 0.05 0.02 -0.29 -0.04 0.89 0.62 1ujdA11 MET 69 H 0.05 0.23 0.13 -0.55 8.47 8.33 1ujdA11 MET 69 HA 0.03 0.07 0.52 -0.75 4.52 4.39 1ujdA11 MET 69 HB2 0.04 0.03 -0.18 -0.04 2.15 2.00 1ujdA11 MET 69 HB3 0.03 0.09 -0.03 -0.04 2.03 2.09 1ujdA11 MET 69 HG2 0.03 0.02 0.19 -0.04 2.63 2.82 1ujdA11 MET 69 HG3 0.03 0.15 -0.27 -0.04 2.56 2.42 1ujdA11 MET 69 HE3 0.02 -0.02 0.05 -0.04 2.10 2.11 1ujdA11 GLU 70 H 0.03 0.13 0.08 -0.55 8.60 8.30 1ujdA11 GLU 70 HA 0.06 0.01 0.28 -0.75 4.29 3.88 1ujdA11 GLU 70 HB2 0.04 0.04 0.00 -0.04 2.09 2.14 1ujdA11 GLU 70 HB3 0.06 0.20 -0.00 -0.04 1.99 2.20 1ujdA11 GLU 70 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 1ujdA11 GLU 70 HG3 0.02 -0.12 -0.08 -0.04 2.34 2.11 1ujdA11 GLY 71 H 0.19 0.51 0.17 -0.55 8.43 8.76 1ujdA11 GLY 71 HA2 0.07 0.08 0.34 -0.51 4.01 3.99 1ujdA11 GLY 71 HA3 0.04 0.18 0.60 -0.51 4.01 4.32 1ujdA11 MET 72 H 0.08 0.31 -0.62 -0.55 8.47 7.70 1ujdA11 MET 72 HA 0.05 0.12 0.41 -0.75 4.52 4.34 1ujdA11 MET 72 HB2 0.07 0.12 0.18 -0.04 2.15 2.48 1ujdA11 MET 72 HB3 0.08 -0.08 -0.06 -0.04 2.03 1.93 1ujdA11 MET 72 HG2 0.05 0.04 -0.06 -0.04 2.63 2.62 1ujdA11 MET 72 HG3 0.05 -0.13 0.06 -0.04 2.56 2.51 1ujdA11 MET 72 HE3 0.06 -0.05 -0.04 -0.04 2.10 2.03 1ujdA11 GLN 73 H 0.04 0.21 0.22 -0.55 8.47 8.39 1ujdA11 GLN 73 HA 0.12 0.03 0.51 -0.75 4.36 4.27 1ujdA11 GLN 73 HB2 -0.02 0.02 0.08 -0.04 2.15 2.19 1ujdA11 GLN 73 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.09 1ujdA11 GLN 73 HG2 0.04 0.13 -0.36 -0.04 2.40 2.16 1ujdA11 GLN 73 HG3 0.01 0.00 -0.11 -0.04 2.39 2.25 1ujdA11 GLN 73 HE21 -0.03 0.08 -0.16 -0.04 6.97 6.82 1ujdA11 GLN 73 HE22 -0.06 -0.04 -0.11 -0.04 7.69 7.43 1ujdA11 VAL 74 H 0.12 0.34 0.43 -0.55 8.24 8.59 1ujdA11 VAL 74 HA 0.12 0.17 0.81 -0.75 4.13 4.48 1ujdA11 VAL 74 HB 0.06 0.15 -0.16 -0.04 2.12 2.13 1ujdA11 VAL 74 HG13 0.16 -0.03 -0.31 -0.04 0.97 0.76 1ujdA11 VAL 74 HG23 0.06 -0.04 -0.15 -0.04 0.95 0.78 1ujdA11 LEU 75 H 0.13 0.76 0.37 -0.55 8.37 9.09 1ujdA11 LEU 75 HA 0.05 0.05 0.49 -0.75 4.35 4.18 1ujdA11 LEU 75 HB2 0.22 -0.03 0.10 -0.04 1.64 1.89 1ujdA11 LEU 75 HB3 0.16 -0.03 -0.01 -0.04 1.64 1.72 1ujdA11 LEU 75 HG 0.11 0.10 -0.03 -0.04 1.64 1.78 1ujdA11 LEU 75 HD13 0.44 -0.02 -0.20 -0.04 0.93 1.11 1ujdA11 LEU 75 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 1ujdA11 GLU 76 H 0.16 0.22 0.15 -0.55 8.60 8.58 1ujdA11 GLU 76 HA 0.13 0.10 0.69 -0.75 4.29 4.46 1ujdA11 GLU 76 HB2 0.13 -0.07 -0.17 -0.04 2.09 1.94 1ujdA11 GLU 76 HB3 0.08 -0.02 -0.36 -0.04 1.99 1.65 1ujdA11 GLU 76 HG2 0.08 0.13 -0.26 -0.04 2.34 2.26 1ujdA11 GLU 76 HG3 0.10 0.21 -0.02 -0.04 2.34 2.59 1ujdA11 TRP 77 H 0.22 0.78 0.10 -0.55 7.97 8.52 1ujdA11 TRP 77 HA 0.01 0.20 1.01 -0.75 4.62 5.09 1ujdA11 TRP 77 HB2 -0.00 -0.04 -0.12 -0.04 3.23 3.02 1ujdA11 TRP 77 HB3 -0.00 0.06 0.03 -0.04 3.23 3.27 1ujdA11 TRP 77 HD1 -0.02 0.07 -0.26 -0.04 7.22 6.97 1ujdA11 TRP 77 HE1 -0.02 0.13 0.05 -0.04 10.20 10.32 1ujdA11 TRP 77 HE3 0.00 -0.05 0.06 -0.04 7.59 7.56 1ujdA11 TRP 77 HZ2 -0.02 0.02 -0.08 -0.04 7.44 7.32 1ujdA11 TRP 77 HZ3 -0.00 -0.03 -0.15 -0.04 7.13 6.91 1ujdA11 TRP 77 HH2 -0.01 -0.06 -0.12 -0.04 7.19 6.96 1ujdA11 ASN 78 H -0.82 1.15 0.27 -0.55 8.53 8.57 1ujdA11 ASN 78 HA -0.48 -0.23 0.44 -0.75 4.76 3.74 1ujdA11 ASN 78 HB2 -0.30 0.03 0.28 -0.04 2.88 2.85 1ujdA11 ASN 78 HB3 -0.87 0.00 0.10 -0.04 2.79 1.97 1ujdA11 ASN 78 HD21 0.01 -0.03 -0.09 -0.04 7.03 6.88 1ujdA11 ASN 78 HD22 0.26 0.07 -0.13 -0.04 7.74 7.90 1ujdA11 GLY 79 H -0.10 -0.02 -0.98 -0.55 8.43 6.79 1ujdA11 GLY 79 HA2 -0.02 -0.05 0.12 -0.51 4.01 3.56 1ujdA11 GLY 79 HA3 -0.05 0.14 0.48 -0.51 4.01 4.07 1ujdA11 ILE 80 H -0.01 0.32 -0.64 -0.55 8.25 7.37 1ujdA11 ILE 80 HA 0.04 0.09 0.44 -0.75 4.18 3.99 1ujdA11 ILE 80 HB 0.10 0.07 0.07 -0.04 1.89 2.09 1ujdA11 ILE 80 HG12 0.03 -0.02 0.00 -0.04 1.49 1.46 1ujdA11 ILE 80 HG13 0.01 -0.01 -0.00 -0.04 1.21 1.17 1ujdA11 ILE 80 HG23 0.07 -0.02 -0.21 -0.04 0.93 0.72 1ujdA11 ILE 80 HD13 0.04 0.00 0.02 -0.04 0.88 0.90 1ujdA11 PRO 81 HA 0.08 0.03 0.66 -0.51 4.44 4.69 1ujdA11 PRO 81 HB2 0.03 0.05 0.17 -0.04 2.28 2.49 1ujdA11 PRO 81 HB3 0.05 0.04 0.14 -0.04 2.02 2.21 1ujdA11 PRO 81 HG2 0.03 0.03 0.15 -0.04 2.03 2.20 1ujdA11 PRO 81 HG3 0.04 0.04 0.12 -0.04 2.03 2.19 1ujdA11 PRO 81 HD2 0.04 0.06 0.18 -0.04 3.68 3.92 1ujdA11 PRO 81 HD3 0.04 0.25 0.30 -0.04 3.65 4.19 1ujdA11 LEU 82 H 0.10 0.20 0.24 -0.55 8.37 8.36 1ujdA11 LEU 82 HA 0.04 0.15 0.47 -0.75 4.35 4.25 1ujdA11 LEU 82 HB2 0.01 -0.12 0.05 -0.04 1.64 1.53 1ujdA11 LEU 82 HB3 0.06 0.07 -0.01 -0.04 1.64 1.71 1ujdA11 LEU 82 HG 0.19 0.08 0.04 -0.04 1.64 1.90 1ujdA11 LEU 82 HD13 0.08 -0.02 -0.27 -0.04 0.93 0.68 1ujdA11 LEU 82 HD23 -0.00 -0.01 -0.18 -0.04 0.89 0.65 1ujdA11 THR 83 H 0.03 0.05 -0.49 -0.55 8.28 7.32 1ujdA11 THR 83 HA 0.01 -0.13 0.70 -0.75 4.39 4.22 1ujdA11 THR 83 HB -0.02 0.02 0.07 -0.04 4.32 4.34 1ujdA11 THR 83 HG23 -0.09 0.01 0.12 -0.04 1.22 1.22 1ujdA11 SER 84 H -0.01 0.39 0.24 -0.55 8.46 8.54 1ujdA11 SER 84 HA -0.00 -0.01 0.32 -0.75 4.49 4.05 1ujdA11 SER 84 HB2 -0.02 -0.04 -0.10 -0.04 3.95 3.75 1ujdA11 SER 84 HB3 -0.00 0.21 0.15 -0.04 3.93 4.25 1ujdA11 LYS 85 H 0.01 -0.01 -0.33 -0.55 8.42 7.53 1ujdA11 LYS 85 HA 0.01 0.27 0.81 -0.75 4.32 4.66 1ujdA11 LYS 85 HB2 0.01 0.05 -0.02 -0.04 1.87 1.87 1ujdA11 LYS 85 HB3 0.01 -0.17 0.11 -0.04 1.79 1.69 1ujdA11 LYS 85 HG2 0.01 0.17 -0.93 -0.04 1.46 0.68 1ujdA11 LYS 85 HG3 0.02 -0.12 -0.31 -0.04 1.46 1.00 1ujdA11 LYS 85 HD2 0.01 -0.15 -0.05 -0.04 1.69 1.47 1ujdA11 LYS 85 HD3 0.01 0.07 -0.11 -0.04 1.68 1.61 1ujdA11 LYS 85 HE2 0.03 -0.06 -0.05 -0.04 2.99 2.87 1ujdA11 LYS 85 HE3 0.02 -0.10 -0.09 -0.04 2.99 2.78 1ujdA11 THR 86 H 0.01 0.15 0.15 -0.55 8.28 8.04 1ujdA11 THR 86 HA 0.05 0.24 0.82 -0.75 4.39 4.74 1ujdA11 THR 86 HB 0.05 -0.00 0.07 -0.04 4.32 4.40 1ujdA11 THR 86 HG23 0.02 0.05 -0.28 -0.04 1.22 0.97 1ujdA11 TYR 87 H 0.16 0.33 -0.08 -0.55 8.29 8.15 1ujdA11 TYR 87 HA -0.04 -0.15 0.40 -0.75 4.56 4.02 1ujdA11 TYR 87 HB2 -0.02 0.27 0.15 -0.04 3.06 3.42 1ujdA11 TYR 87 HB3 -0.02 -0.06 0.12 -0.04 2.98 2.98 1ujdA11 TYR 87 HD2 -0.04 -0.09 0.04 -0.04 7.15 7.02 1ujdA11 TYR 87 HE2 -0.06 0.01 -0.01 -0.04 6.85 6.75 1ujdA11 GLU 88 H 0.10 0.03 -0.36 -0.55 8.60 7.82 1ujdA11 GLU 88 HA -0.18 0.12 0.44 -0.75 4.29 3.92 1ujdA11 GLU 88 HB2 0.04 -0.06 0.09 -0.04 2.09 2.12 1ujdA11 GLU 88 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.00 1ujdA11 GLU 88 HG2 0.05 0.02 0.02 -0.04 2.34 2.38 1ujdA11 GLU 88 HG3 0.10 0.01 0.02 -0.04 2.34 2.42 1ujdA11 GLU 89 H -0.01 0.01 -0.03 -0.55 8.60 8.01 1ujdA11 GLU 89 HA -0.02 0.07 0.31 -0.75 4.29 3.89 1ujdA11 GLU 89 HB2 -0.00 -0.28 0.23 -0.04 2.09 1.99 1ujdA11 GLU 89 HB3 -0.00 0.11 0.00 -0.04 1.99 2.06 1ujdA11 GLU 89 HG2 -0.00 0.02 0.06 -0.04 2.34 2.38 1ujdA11 GLU 89 HG3 0.01 -0.05 0.08 -0.04 2.34 2.33 1ujdA11 VAL 90 H -0.04 0.34 -0.10 -0.55 8.24 7.88 1ujdA11 VAL 90 HA -0.04 0.02 0.28 -0.75 4.13 3.64 1ujdA11 VAL 90 HB -0.12 0.03 0.00 -0.04 2.12 1.99 1ujdA11 VAL 90 HG13 -0.14 -0.00 -0.24 -0.04 0.97 0.54 1ujdA11 VAL 90 HG23 -0.02 -0.03 -0.09 -0.04 0.95 0.77 1ujdA11 GLN 91 H -0.24 0.44 -0.11 -0.55 8.47 8.00 1ujdA11 GLN 91 HA -0.25 -0.08 0.43 -0.75 4.36 3.71 1ujdA11 GLN 91 HB2 -0.44 0.31 0.38 -0.04 2.15 2.35 1ujdA11 GLN 91 HB3 -0.23 -0.01 0.16 -0.04 2.02 1.89 1ujdA11 GLN 91 HG2 -0.31 -0.06 0.16 -0.04 2.40 2.15 1ujdA11 GLN 91 HG3 -0.53 -0.02 0.10 -0.04 2.39 1.90 1ujdA11 GLN 91 HE21 -0.17 -0.03 0.07 -0.04 6.97 6.80 1ujdA11 GLN 91 HE22 -0.10 0.02 0.03 -0.04 7.69 7.59 1ujdA11 SER 92 H -0.11 0.57 0.02 -0.55 8.46 8.40 1ujdA11 SER 92 HA -0.05 0.03 0.34 -0.75 4.49 4.06 1ujdA11 SER 92 HB2 -0.04 -0.11 0.06 -0.04 3.95 3.83 1ujdA11 SER 92 HB3 -0.03 0.10 0.11 -0.04 3.93 4.07 1ujdA11 ILE 93 H -0.03 0.61 -0.27 -0.55 8.25 8.01 1ujdA11 ILE 93 HA 0.05 -0.04 0.34 -0.75 4.18 3.79 1ujdA11 ILE 93 HB 0.03 0.14 0.14 -0.04 1.89 2.16 1ujdA11 ILE 93 HG12 0.05 -0.03 -0.05 -0.04 1.49 1.41 1ujdA11 ILE 93 HG13 0.02 0.02 -0.10 -0.04 1.21 1.11 1ujdA11 ILE 93 HG23 0.20 -0.04 -0.20 -0.04 0.93 0.84 1ujdA11 ILE 93 HD13 0.04 -0.05 -0.17 -0.04 0.88 0.66 1ujdA11 ILE 94 H -0.06 0.59 0.01 -0.55 8.25 8.24 1ujdA11 ILE 94 HA 0.31 -0.05 0.54 -0.75 4.18 4.23 1ujdA11 ILE 94 HB -0.28 -0.04 0.19 -0.04 1.89 1.72 1ujdA11 ILE 94 HG12 -0.23 -0.01 -0.06 -0.04 1.49 1.14 1ujdA11 ILE 94 HG13 -0.27 0.02 -0.34 -0.04 1.21 0.57 1ujdA11 ILE 94 HG23 -1.17 -0.05 -0.05 -0.04 0.93 -0.38 1ujdA11 ILE 94 HD13 -0.75 -0.06 -0.12 -0.04 0.88 -0.09 1ujdA11 SER 95 H -0.09 0.55 0.17 -0.55 8.46 8.55 1ujdA11 SER 95 HA -0.00 -0.06 0.39 -0.75 4.49 4.06 1ujdA11 SER 95 HB2 -0.09 -0.05 0.09 -0.04 3.95 3.86 1ujdA11 SER 95 HB3 -0.04 0.00 0.15 -0.04 3.93 4.00 1ujdA11 GLN 96 H 0.07 0.23 0.42 -0.55 8.47 8.65 1ujdA11 GLN 96 HA 0.02 -0.04 0.44 -0.75 4.36 4.03 1ujdA11 GLN 96 HB2 0.03 0.36 -0.04 -0.04 2.15 2.46 1ujdA11 GLN 96 HB3 0.06 0.07 -0.12 -0.04 2.02 1.98 1ujdA11 GLN 96 HG2 0.02 -0.08 0.01 -0.04 2.40 2.31 1ujdA11 GLN 96 HG3 0.02 -0.05 0.06 -0.04 2.39 2.37 1ujdA11 GLN 96 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1ujdA11 GLN 96 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.59 1ujdA11 GLN 97 H 0.12 0.41 0.25 -0.55 8.47 8.71 1ujdA11 GLN 97 HA 0.04 0.05 0.44 -0.75 4.36 4.13 1ujdA11 GLN 97 HB2 0.17 -0.03 0.09 -0.04 2.15 2.34 1ujdA11 GLN 97 HB3 0.02 -0.03 0.17 -0.04 2.02 2.14 1ujdA11 GLN 97 HG2 0.13 0.19 0.21 -0.04 2.40 2.88 1ujdA11 GLN 97 HG3 0.04 -0.08 0.14 -0.04 2.39 2.45 1ujdA11 GLN 97 HE21 -0.11 -0.05 0.13 -0.04 6.97 6.90 1ujdA11 GLN 97 HE22 -0.06 -0.01 0.11 -0.04 7.69 7.69 1ujdA11 SER 98 H 0.01 0.28 0.25 -0.55 8.46 8.46 1ujdA11 SER 98 HA 0.03 0.07 0.55 -0.75 4.49 4.38 1ujdA11 SER 98 HB2 0.02 0.19 -0.25 -0.04 3.95 3.86 1ujdA11 SER 98 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.85 1ujdA11 GLY 99 H 0.02 0.14 0.09 -0.55 8.43 8.13 1ujdA11 GLY 99 HA2 0.00 -0.02 0.43 -0.51 4.01 3.91 1ujdA11 GLY 99 HA3 -0.01 0.15 0.68 -0.51 4.01 4.32 1ujdA11 GLU 100 H -0.03 0.50 0.16 -0.55 8.60 8.69 1ujdA11 GLU 100 HA -0.02 0.22 0.83 -0.75 4.29 4.56 1ujdA11 GLU 100 HB2 -0.06 0.15 0.04 -0.04 2.09 2.19 1ujdA11 GLU 100 HB3 -0.03 -0.19 0.01 -0.04 1.99 1.75 1ujdA11 GLU 100 HG2 -0.07 0.02 -0.05 -0.04 2.34 2.21 1ujdA11 GLU 100 HG3 -0.05 -0.01 -0.05 -0.04 2.34 2.19 1ujdA11 ALA 101 H -0.11 0.41 0.26 -0.55 8.40 8.41 1ujdA11 ALA 101 HA -0.35 0.17 0.87 -0.75 4.34 4.27 1ujdA11 ALA 101 HB3 -0.56 0.01 -0.04 -0.04 1.41 0.78 1ujdA11 GLU 102 H -0.58 0.14 0.23 -0.55 8.60 7.85 1ujdA11 GLU 102 HA -0.25 0.15 0.79 -0.75 4.29 4.23 1ujdA11 GLU 102 HB2 -0.23 0.06 0.04 -0.04 2.09 1.92 1ujdA11 GLU 102 HB3 -0.23 -0.10 -0.10 -0.04 1.99 1.52 1ujdA11 GLU 102 HG2 -0.13 -0.01 -0.02 -0.04 2.34 2.14 1ujdA11 GLU 102 HG3 -0.12 0.04 -0.07 -0.04 2.34 2.16 1ujdA11 ILE 103 H -0.10 0.32 0.11 -0.55 8.25 8.04 1ujdA11 ILE 103 HA 0.13 0.22 0.82 -0.75 4.18 4.60 1ujdA11 ILE 103 HB 0.51 0.02 -0.12 -0.04 1.89 2.26 1ujdA11 ILE 103 HG12 0.26 -0.00 -0.11 -0.04 1.49 1.59 1ujdA11 ILE 103 HG13 0.18 -0.00 -0.26 -0.04 1.21 1.09 1ujdA11 ILE 103 HG23 0.11 -0.03 0.03 -0.04 0.93 1.00 1ujdA11 ILE 103 HD13 0.39 0.04 0.00 -0.04 0.88 1.27 1ujdA11 CYS 104 H 0.16 0.38 0.21 -0.55 8.50 8.70 1ujdA11 CYS 104 HA 0.04 0.28 1.04 -0.75 4.58 5.18 1ujdA11 CYS 104 HB2 0.09 -0.02 -0.15 -0.04 2.97 2.85 1ujdA11 CYS 104 HB3 0.18 -0.18 0.16 -0.04 2.97 3.09 1ujdA11 VAL 105 H 0.08 0.41 0.25 -0.55 8.24 8.43 1ujdA11 VAL 105 HA 0.12 0.35 1.11 -0.75 4.13 4.96 1ujdA11 VAL 105 HB 0.09 0.13 -0.05 -0.04 2.12 2.25 1ujdA11 VAL 105 HG13 0.11 -0.00 -0.23 -0.04 0.97 0.80 1ujdA11 VAL 105 HG23 0.07 -0.01 -0.02 -0.04 0.95 0.95 1ujdA11 ARG 106 H 0.10 0.28 0.19 -0.55 8.46 8.48 1ujdA11 ARG 106 HA 0.32 0.00 0.80 -0.75 4.34 4.71 1ujdA11 ARG 106 HB2 -0.03 -0.11 0.00 -0.04 1.90 1.72 1ujdA11 ARG 106 HB3 -0.01 0.01 0.13 -0.04 1.80 1.89 1ujdA11 ARG 106 HG2 0.08 0.22 -0.39 -0.04 1.67 1.54 1ujdA11 ARG 106 HG3 0.26 -0.02 -0.08 -0.04 1.67 1.78 1ujdA11 ARG 106 HD2 -0.16 -0.00 -0.16 -0.04 3.22 2.86 1ujdA11 ARG 106 HD3 -0.10 -0.08 -0.23 -0.04 3.22 2.77 1ujdA11 LEU 107 H 0.22 0.34 0.40 -0.55 8.37 8.78 1ujdA11 LEU 107 HA 0.09 0.02 0.34 -0.75 4.35 4.04 1ujdA11 LEU 107 HB2 0.14 -0.07 0.13 -0.04 1.64 1.80 1ujdA11 LEU 107 HB3 0.09 -0.02 0.01 -0.04 1.64 1.68 1ujdA11 LEU 107 HG 0.18 -0.02 -0.64 -0.04 1.64 1.13 1ujdA11 LEU 107 HD13 0.12 -0.01 -0.11 -0.04 0.93 0.88 1ujdA11 LEU 107 HD23 0.08 0.01 -0.10 -0.04 0.89 0.84 1ujdA11 ASP 108 H 0.12 0.04 0.01 -0.55 8.40 8.03 1ujdA11 ASP 108 HA 0.04 0.09 0.45 -0.75 4.63 4.47 1ujdA11 ASP 108 HB2 0.08 -0.03 0.14 -0.04 2.71 2.86 1ujdA11 ASP 108 HB3 0.05 -0.03 -0.03 -0.04 2.70 2.65 1ujdA11 LEU 109 H 0.01 0.01 0.13 -0.55 8.37 7.96 1ujdA11 LEU 109 HA -0.02 0.00 0.36 -0.75 4.35 3.94 1ujdA11 LEU 109 HB2 -0.05 -0.11 -0.35 -0.04 1.64 1.09 1ujdA11 LEU 109 HB3 -0.04 0.15 0.11 -0.04 1.64 1.82 1ujdA11 LEU 109 HG -0.05 0.02 0.11 -0.04 1.64 1.68 1ujdA11 LEU 109 HD13 -0.08 -0.03 -0.07 -0.04 0.93 0.71 1ujdA11 LEU 109 HD23 -0.06 -0.03 -0.11 -0.04 0.89 0.64 1ujdA11 ASN 110 H -0.04 0.11 0.02 -0.55 8.53 8.08 1ujdA11 ASN 110 HA -0.01 0.06 0.33 -0.75 4.76 4.38 1ujdA11 ASN 110 HB2 -0.00 -0.02 -0.49 -0.04 2.88 2.32 1ujdA11 ASN 110 HB3 -0.02 -0.05 -0.11 -0.04 2.79 2.57 1ujdA11 ASN 110 HD21 0.00 -0.09 -0.09 -0.04 7.03 6.82 1ujdA11 ASN 110 HD22 0.02 0.05 -0.03 -0.04 7.74 7.74 1ujdA11 MET 111 H -0.08 0.75 0.26 -0.55 8.47 8.86 1ujdA11 MET 111 HA -0.15 0.01 0.63 -0.75 4.52 4.27 1ujdA11 MET 111 HB2 -0.39 0.14 0.11 -0.04 2.15 1.97 1ujdA11 MET 111 HB3 -0.61 0.06 -0.04 -0.04 2.03 1.41 1ujdA11 MET 111 HG2 -0.17 -0.05 0.02 -0.04 2.63 2.38 1ujdA11 MET 111 HG3 -0.19 -0.07 -0.01 -0.04 2.56 2.25 1ujdA11 MET 111 HE3 -0.05 -0.03 -0.29 -0.04 2.10 1.69 1ujdA11 SER 112 H -0.12 0.07 0.22 -0.55 8.46 8.08 1ujdA11 SER 112 HA -0.04 0.12 0.55 -0.75 4.49 4.36 1ujdA11 SER 112 HB2 -0.06 -0.02 0.18 -0.04 3.95 4.01 1ujdA11 SER 112 HB3 -0.04 -0.01 0.00 -0.04 3.93 3.83 1ujdA11 GLY 113 H -0.00 0.21 0.17 -0.55 8.43 8.26 1ujdA11 GLY 113 HA2 0.03 0.10 0.64 -0.51 4.01 4.28 1ujdA11 GLY 113 HA3 0.08 0.09 0.32 -0.51 4.01 3.99 1ujdA11 PRO 114 HA 0.01 0.06 0.61 -0.51 4.44 4.61 1ujdA11 PRO 114 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 1ujdA11 PRO 114 HB3 0.01 0.04 0.13 -0.04 2.02 2.15 1ujdA11 PRO 114 HG2 0.03 0.05 0.04 -0.04 2.03 2.10 1ujdA11 PRO 114 HG3 0.03 0.03 0.07 -0.04 2.03 2.11 1ujdA11 PRO 114 HD2 0.08 0.17 0.22 -0.04 3.68 4.11 1ujdA11 PRO 114 HD3 0.07 0.12 0.22 -0.04 3.65 4.01 1ujdA11 SER 115 H 0.01 0.07 0.25 -0.55 8.46 8.25 1ujdA11 SER 115 HA 0.01 0.26 0.93 -0.75 4.49 4.94 1ujdA11 SER 115 HB2 0.01 -0.01 0.02 -0.04 3.95 3.92 1ujdA11 SER 115 HB3 0.01 0.05 0.07 -0.04 3.93 4.02 1ujdA11 SER 116 H 0.01 0.13 0.18 -0.55 8.46 8.23 1ujdA11 SER 116 HA 0.00 0.16 0.46 -0.75 4.49 4.36 1ujdA11 SER 116 HB2 0.00 -0.03 -0.10 -0.04 3.95 3.78 1ujdA11 SER 116 HB3 0.00 -0.05 0.07 -0.04 3.93 3.92 1ujdA11 GLY 117 H 0.00 0.19 0.04 -0.55 8.43 8.11 1ujdA11 GLY 117 HA2 -0.00 0.07 0.19 -0.51 4.01 3.76 1ujdA11 GLY 117 HA3 -0.00 0.10 0.20 -0.51 4.01 3.80