============================================================================= 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 -7.176 -13.427 7.598 -99.200 -91.000 TYR 9 0.840 -8.670 -10.233 1.161 -99.200 -91.000 PHE 11 1.000 -5.774 -13.066 0.187 -99.200 -91.000 HIS 13 0.900 -4.758 -10.094 5.921 -99.200 -91.000 HIS 25 0.900 9.305 22.399 14.550 -99.200 -91.000 HIS 45 0.900 -5.905 -12.656 -9.544 -99.200 -91.000 TYR 52 0.840 5.907 -3.889 -6.859 -99.200 -91.000 TRP 77 1.040 -2.625 3.282 1.353 -99.200 -91.000 TRP6 77 1.020 -0.676 3.058 2.645 -99.200 -91.000 TYR 87 0.840 3.848 4.994 -10.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujdA15 GLY 1 HA2 -0.01 -0.10 0.20 -0.51 4.01 3.60 1ujdA15 GLY 1 HA3 -0.01 -0.04 0.16 -0.51 4.01 3.61 1ujdA15 SER 2 H -0.01 0.17 0.05 -0.55 8.46 8.13 1ujdA15 SER 2 HA -0.01 0.00 0.37 -0.75 4.49 4.10 1ujdA15 SER 2 HB2 -0.01 -0.02 -0.32 -0.04 3.95 3.56 1ujdA15 SER 2 HB3 -0.01 0.03 -0.14 -0.04 3.93 3.77 1ujdA15 SER 3 H -0.01 0.18 0.09 -0.55 8.46 8.18 1ujdA15 SER 3 HA -0.01 0.12 0.85 -0.75 4.49 4.69 1ujdA15 SER 3 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.05 1ujdA15 SER 3 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 1ujdA15 GLY 4 H -0.01 0.16 0.01 -0.55 8.43 8.05 1ujdA15 GLY 4 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.80 1ujdA15 GLY 4 HA3 -0.01 0.22 0.80 -0.51 4.01 4.51 1ujdA15 SER 5 H -0.01 0.13 0.12 -0.55 8.46 8.15 1ujdA15 SER 5 HA -0.01 0.18 0.73 -0.75 4.49 4.64 1ujdA15 SER 5 HB2 -0.01 -0.03 0.14 -0.04 3.95 4.01 1ujdA15 SER 5 HB3 -0.02 0.02 -0.09 -0.04 3.93 3.81 1ujdA15 SER 6 H -0.02 0.22 0.09 -0.55 8.46 8.20 1ujdA15 SER 6 HA -0.01 0.15 0.75 -0.75 4.49 4.62 1ujdA15 SER 6 HB2 -0.02 0.02 0.02 -0.04 3.95 3.92 1ujdA15 SER 6 HB3 -0.02 0.04 -0.00 -0.04 3.93 3.91 1ujdA15 GLY 7 H -0.00 0.30 0.01 -0.55 8.43 8.19 1ujdA15 GLY 7 HA2 -0.08 0.17 0.86 -0.51 4.01 4.46 1ujdA15 GLY 7 HA3 -0.05 0.00 0.25 -0.51 4.01 3.71 1ujdA15 HIS 8 H -0.08 0.33 -0.02 -0.55 8.41 8.09 1ujdA15 HIS 8 HA -0.23 0.02 0.59 -0.75 4.63 4.26 1ujdA15 HIS 8 HB2 -0.08 0.02 -0.29 -0.04 3.26 2.88 1ujdA15 HIS 8 HB3 -0.11 0.03 -0.04 -0.04 3.20 3.03 1ujdA15 HIS 8 HD2 0.05 -0.00 0.04 -0.04 6.97 7.02 1ujdA15 HIS 8 HE1 -0.06 -0.03 0.07 -0.04 7.75 7.69 1ujdA15 TYR 9 H -0.55 0.07 0.09 -0.55 8.29 7.35 1ujdA15 TYR 9 HA -0.36 0.06 0.38 -0.75 4.56 3.89 1ujdA15 TYR 9 HB2 -1.20 0.09 0.10 -0.04 3.06 2.01 1ujdA15 TYR 9 HB3 -2.39 -0.19 0.09 -0.04 2.98 0.44 1ujdA15 TYR 9 HD2 -0.35 -0.02 0.03 -0.04 7.15 6.76 1ujdA15 TYR 9 HE2 0.13 0.01 -0.05 -0.04 6.85 6.90 1ujdA15 ILE 10 H -0.18 0.07 0.17 -0.55 8.25 7.77 1ujdA15 ILE 10 HA -0.03 0.18 0.54 -0.75 4.18 4.11 1ujdA15 ILE 10 HB 0.04 0.02 0.08 -0.04 1.89 1.99 1ujdA15 ILE 10 HG12 0.10 -0.01 0.09 -0.04 1.49 1.64 1ujdA15 ILE 10 HG13 0.19 -0.07 0.05 -0.04 1.21 1.34 1ujdA15 ILE 10 HG23 -0.01 0.01 0.04 -0.04 0.93 0.93 1ujdA15 ILE 10 HD13 0.12 0.01 -0.02 -0.04 0.88 0.95 1ujdA15 PHE 11 H -0.69 -0.08 -0.17 -0.55 8.34 6.85 1ujdA15 PHE 11 HA 0.06 0.24 0.79 -0.75 4.62 4.96 1ujdA15 PHE 11 HB2 0.03 0.07 0.00 -0.04 3.15 3.21 1ujdA15 PHE 11 HB3 0.03 0.01 -0.01 -0.04 3.06 3.06 1ujdA15 PHE 11 HD2 0.03 0.05 -0.33 -0.04 7.28 6.99 1ujdA15 PHE 11 HE2 -0.19 0.01 -0.08 -0.04 7.38 7.09 1ujdA15 PHE 11 HZ -2.03 0.01 -0.06 -0.04 7.32 5.21 1ujdA15 PRO 12 HA 0.27 0.14 0.59 -0.51 4.44 4.93 1ujdA15 PRO 12 HB2 0.14 -0.02 0.08 -0.04 2.28 2.44 1ujdA15 PRO 12 HB3 0.12 0.10 0.11 -0.04 2.02 2.31 1ujdA15 PRO 12 HG2 0.12 -0.12 0.19 -0.04 2.03 2.17 1ujdA15 PRO 12 HG3 0.10 0.11 0.12 -0.04 2.03 2.31 1ujdA15 PRO 12 HD2 0.22 0.04 0.20 -0.04 3.68 4.11 1ujdA15 PRO 12 HD3 0.17 0.22 0.24 -0.04 3.65 4.23 1ujdA15 HIS 13 H 0.47 0.29 0.29 -0.55 8.41 8.91 1ujdA15 HIS 13 HA 0.14 -0.07 1.08 -0.75 4.63 5.02 1ujdA15 HIS 13 HB2 0.14 0.22 0.12 -0.04 3.26 3.70 1ujdA15 HIS 13 HB3 0.27 -0.02 -0.16 -0.04 3.20 3.26 1ujdA15 HIS 13 HD2 0.09 -0.04 -0.09 -0.04 6.97 6.88 1ujdA15 HIS 13 HE1 -0.19 0.05 0.02 -0.04 7.75 7.57 1ujdA15 ALA 14 H -0.07 0.65 0.15 -0.55 8.40 8.57 1ujdA15 ALA 14 HA -0.10 0.17 0.95 -0.75 4.34 4.60 1ujdA15 ALA 14 HB3 -0.01 0.00 -0.06 -0.04 1.41 1.30 1ujdA15 ARG 15 H -0.31 0.21 0.06 -0.55 8.46 7.87 1ujdA15 ARG 15 HA -0.19 0.21 0.96 -0.75 4.34 4.57 1ujdA15 ARG 15 HB2 -0.19 -0.01 0.17 -0.04 1.90 1.84 1ujdA15 ARG 15 HB3 -0.07 0.01 0.13 -0.04 1.80 1.83 1ujdA15 ARG 15 HG2 -0.07 0.09 0.04 -0.04 1.67 1.69 1ujdA15 ARG 15 HG3 -0.13 -0.06 -0.02 -0.04 1.67 1.42 1ujdA15 ARG 15 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 1ujdA15 ARG 15 HD3 0.02 -0.03 -0.09 -0.04 3.22 3.08 1ujdA15 ILE 16 H -0.06 0.33 0.27 -0.55 8.25 8.23 1ujdA15 ILE 16 HA -0.04 0.19 0.95 -0.75 4.18 4.52 1ujdA15 ILE 16 HB -0.02 -0.01 0.06 -0.04 1.89 1.89 1ujdA15 ILE 16 HG12 -0.01 -0.00 -0.00 -0.04 1.49 1.44 1ujdA15 ILE 16 HG13 -0.02 0.06 -0.02 -0.04 1.21 1.20 1ujdA15 ILE 16 HG23 -0.01 -0.02 0.03 -0.04 0.93 0.89 1ujdA15 ILE 16 HD13 -0.03 -0.05 -0.41 -0.04 0.88 0.35 1ujdA15 LYS 17 H -0.03 0.15 0.19 -0.55 8.42 8.17 1ujdA15 LYS 17 HA -0.10 0.15 0.95 -0.75 4.32 4.56 1ujdA15 LYS 17 HB2 -0.07 -0.03 0.01 -0.04 1.87 1.74 1ujdA15 LYS 17 HB3 -0.06 0.04 -0.05 -0.04 1.79 1.67 1ujdA15 LYS 17 HG2 -0.03 0.02 0.03 -0.04 1.46 1.45 1ujdA15 LYS 17 HG3 -0.03 -0.01 -0.15 -0.04 1.46 1.23 1ujdA15 LYS 17 HD2 -0.02 -0.02 -0.16 -0.04 1.69 1.45 1ujdA15 LYS 17 HD3 -0.04 0.01 -0.08 -0.04 1.68 1.53 1ujdA15 LYS 17 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1ujdA15 LYS 17 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1ujdA15 ILE 18 H -0.08 0.16 0.06 -0.55 8.25 7.84 1ujdA15 ILE 18 HA 0.01 0.17 0.93 -0.75 4.18 4.53 1ujdA15 ILE 18 HB 0.00 -0.03 0.18 -0.04 1.89 2.00 1ujdA15 ILE 18 HG12 -0.05 -0.02 -0.27 -0.04 1.49 1.10 1ujdA15 ILE 18 HG13 0.13 0.01 -0.08 -0.04 1.21 1.23 1ujdA15 ILE 18 HG23 0.09 -0.01 -0.19 -0.04 0.93 0.78 1ujdA15 ILE 18 HD13 0.09 -0.00 -0.14 -0.04 0.88 0.79 1ujdA15 THR 19 H 0.01 0.26 0.10 -0.55 8.28 8.09 1ujdA15 THR 19 HA -0.00 0.16 0.93 -0.75 4.39 4.72 1ujdA15 THR 19 HB 0.00 0.04 -0.10 -0.04 4.32 4.22 1ujdA15 THR 19 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 1ujdA15 ARG 20 H 0.01 0.21 0.08 -0.55 8.46 8.21 1ujdA15 ARG 20 HA 0.01 0.22 1.03 -0.75 4.34 4.85 1ujdA15 ARG 20 HB2 0.02 -0.03 -0.06 -0.04 1.90 1.79 1ujdA15 ARG 20 HB3 0.02 0.02 0.05 -0.04 1.80 1.84 1ujdA15 ARG 20 HG2 0.02 0.07 0.06 -0.04 1.67 1.78 1ujdA15 ARG 20 HG3 0.03 -0.12 0.02 -0.04 1.67 1.56 1ujdA15 ARG 20 HD2 0.02 0.02 -0.01 -0.04 3.22 3.20 1ujdA15 ARG 20 HD3 0.02 -0.03 -0.18 -0.04 3.22 2.98 1ujdA15 ASP 21 H 0.01 0.23 0.07 -0.55 8.40 8.16 1ujdA15 ASP 21 HA 0.01 0.13 0.79 -0.75 4.63 4.81 1ujdA15 ASP 21 HB2 0.00 -0.02 0.06 -0.04 2.71 2.72 1ujdA15 ASP 21 HB3 0.00 0.03 0.16 -0.04 2.70 2.86 1ujdA15 SER 22 H 0.01 0.37 0.25 -0.55 8.46 8.54 1ujdA15 SER 22 HA 0.01 0.06 0.44 -0.75 4.49 4.25 1ujdA15 SER 22 HB2 0.01 0.00 -0.47 -0.04 3.95 3.46 1ujdA15 SER 22 HB3 0.02 0.10 -0.08 -0.04 3.93 3.92 1ujdA15 LYS 23 H 0.01 0.12 0.15 -0.55 8.42 8.15 1ujdA15 LYS 23 HA 0.03 0.16 0.75 -0.75 4.32 4.51 1ujdA15 LYS 23 HB2 0.02 -0.01 0.07 -0.04 1.87 1.91 1ujdA15 LYS 23 HB3 0.06 0.03 -0.05 -0.04 1.79 1.79 1ujdA15 LYS 23 HG2 0.08 -0.05 0.10 -0.04 1.46 1.55 1ujdA15 LYS 23 HG3 0.04 0.03 0.08 -0.04 1.46 1.57 1ujdA15 LYS 23 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 1ujdA15 LYS 23 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 1ujdA15 LYS 23 HE2 0.06 0.01 0.04 -0.04 2.99 3.05 1ujdA15 LYS 23 HE3 0.03 -0.00 0.02 -0.04 2.99 3.00 1ujdA15 ASP 24 H 0.06 0.15 0.13 -0.55 8.40 8.19 1ujdA15 ASP 24 HA 0.05 0.18 0.71 -0.75 4.63 4.81 1ujdA15 ASP 24 HB2 0.02 -0.01 0.25 -0.04 2.71 2.92 1ujdA15 ASP 24 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 1ujdA15 HIS 25 H 0.11 0.35 0.05 -0.55 8.41 8.38 1ujdA15 HIS 25 HA 0.00 0.14 0.90 -0.75 4.63 4.91 1ujdA15 HIS 25 HB2 0.00 -0.02 -0.12 -0.04 3.26 3.08 1ujdA15 HIS 25 HB3 0.00 0.01 0.14 -0.04 3.20 3.31 1ujdA15 HIS 25 HD2 0.00 -0.01 -0.05 -0.04 6.97 6.88 1ujdA15 HIS 25 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.68 1ujdA15 THR 26 H -0.05 0.10 -0.06 -0.55 8.28 7.72 1ujdA15 THR 26 HA -0.01 0.02 0.28 -0.75 4.39 3.93 1ujdA15 THR 26 HB -0.00 -0.06 0.13 -0.04 4.32 4.35 1ujdA15 THR 26 HG23 -0.07 -0.00 -0.03 -0.04 1.22 1.08 1ujdA15 VAL 27 H 0.01 0.14 0.12 -0.55 8.24 7.97 1ujdA15 VAL 27 HA 0.02 0.16 0.93 -0.75 4.13 4.49 1ujdA15 VAL 27 HB 0.01 -0.01 0.16 -0.04 2.12 2.24 1ujdA15 VAL 27 HG13 0.01 0.00 -0.14 -0.04 0.97 0.81 1ujdA15 VAL 27 HG23 0.01 0.00 -0.09 -0.04 0.95 0.83 1ujdA15 SER 28 H 0.03 0.19 0.13 -0.55 8.46 8.26 1ujdA15 SER 28 HA 0.02 0.16 0.80 -0.75 4.49 4.71 1ujdA15 SER 28 HB2 0.03 0.08 0.12 -0.04 3.95 4.15 1ujdA15 SER 28 HB3 0.02 0.03 0.02 -0.04 3.93 3.96 1ujdA15 GLY 29 H 0.02 0.23 0.18 -0.55 8.43 8.31 1ujdA15 GLY 29 HA2 0.01 0.02 0.19 -0.51 4.01 3.72 1ujdA15 GLY 29 HA3 0.01 0.14 0.59 -0.51 4.01 4.24 1ujdA15 ASN 30 H 0.01 0.11 0.06 -0.55 8.53 8.16 1ujdA15 ASN 30 HA 0.00 -0.04 0.34 -0.75 4.76 4.31 1ujdA15 ASN 30 HB2 0.01 0.21 -0.14 -0.04 2.88 2.92 1ujdA15 ASN 30 HB3 0.01 0.02 -0.02 -0.04 2.79 2.75 1ujdA15 ASN 30 HD21 0.00 0.06 -0.08 -0.04 7.03 6.98 1ujdA15 ASN 30 HD22 0.00 -0.00 -0.07 -0.04 7.74 7.63 1ujdA15 GLY 31 H 0.01 0.09 0.03 -0.55 8.43 8.01 1ujdA15 GLY 31 HA2 0.03 0.20 0.70 -0.51 4.01 4.43 1ujdA15 GLY 31 HA3 0.03 0.12 0.28 -0.51 4.01 3.92 1ujdA15 LEU 32 H 0.03 0.30 0.02 -0.55 8.37 8.18 1ujdA15 LEU 32 HA 0.04 0.04 0.34 -0.75 4.35 4.01 1ujdA15 LEU 32 HB2 0.09 0.10 0.14 -0.04 1.64 1.93 1ujdA15 LEU 32 HB3 0.10 -0.12 -0.05 -0.04 1.64 1.53 1ujdA15 LEU 32 HG 0.08 -0.06 -0.46 -0.04 1.64 1.16 1ujdA15 LEU 32 HD13 0.21 0.05 -0.19 -0.04 0.93 0.96 1ujdA15 LEU 32 HD23 0.05 0.02 -0.20 -0.04 0.89 0.73 1ujdA15 GLY 33 H 0.02 0.68 0.19 -0.55 8.43 8.77 1ujdA15 GLY 33 HA2 -0.01 0.01 0.25 -0.51 4.01 3.75 1ujdA15 GLY 33 HA3 0.00 0.18 0.80 -0.51 4.01 4.49 1ujdA15 ILE 34 H -0.05 0.30 0.19 -0.55 8.25 8.15 1ujdA15 ILE 34 HA -0.06 0.09 0.71 -0.75 4.18 4.17 1ujdA15 ILE 34 HB 0.01 0.04 -0.21 -0.04 1.89 1.68 1ujdA15 ILE 34 HG12 -0.23 -0.03 -0.29 -0.04 1.49 0.89 1ujdA15 ILE 34 HG13 -0.08 0.02 -0.02 -0.04 1.21 1.09 1ujdA15 ILE 34 HG23 -0.14 0.00 -0.05 -0.04 0.93 0.70 1ujdA15 ILE 34 HD13 0.06 0.01 -0.13 -0.04 0.88 0.77 1ujdA15 ARG 35 H -0.12 0.62 0.27 -0.55 8.46 8.68 1ujdA15 ARG 35 HA -0.19 0.20 1.11 -0.75 4.34 4.70 1ujdA15 ARG 35 HB2 -0.12 -0.02 0.32 -0.04 1.90 2.05 1ujdA15 ARG 35 HB3 -0.13 0.02 0.05 -0.04 1.80 1.69 1ujdA15 ARG 35 HG2 -0.08 -0.12 -0.39 -0.04 1.67 1.04 1ujdA15 ARG 35 HG3 -0.06 0.01 -0.11 -0.04 1.67 1.47 1ujdA15 ARG 35 HD2 -0.07 0.01 -0.00 -0.04 3.22 3.12 1ujdA15 ARG 35 HD3 -0.07 0.04 -0.01 -0.04 3.22 3.14 1ujdA15 ILE 36 H -0.33 0.25 0.09 -0.55 8.25 7.72 1ujdA15 ILE 36 HA -0.38 0.22 1.09 -0.75 4.18 4.35 1ujdA15 ILE 36 HB -0.44 -0.00 0.00 -0.04 1.89 1.41 1ujdA15 ILE 36 HG12 -0.23 0.01 -0.39 -0.04 1.49 0.84 1ujdA15 ILE 36 HG13 -0.32 -0.12 -0.43 -0.04 1.21 0.30 1ujdA15 ILE 36 HG23 -0.26 0.03 -0.33 -0.04 0.93 0.34 1ujdA15 ILE 36 HD13 -0.41 0.02 -0.20 -0.04 0.88 0.24 1ujdA15 VAL 37 H -0.60 0.52 0.34 -0.55 8.24 7.95 1ujdA15 VAL 37 HA -0.60 0.09 0.93 -0.75 4.13 3.79 1ujdA15 VAL 37 HB -0.45 0.02 0.18 -0.04 2.12 1.83 1ujdA15 VAL 37 HG13 0.17 0.00 -0.07 -0.04 0.97 1.04 1ujdA15 VAL 37 HG23 -0.09 0.00 -0.05 -0.04 0.95 0.77 1ujdA15 GLY 38 H -0.35 0.04 0.15 -0.55 8.43 7.73 1ujdA15 GLY 38 HA2 -0.03 0.26 0.65 -0.51 4.01 4.39 1ujdA15 GLY 38 HA3 -0.07 -0.06 0.07 -0.51 4.01 3.44 1ujdA15 GLY 39 H 0.02 0.13 -0.16 -0.55 8.43 7.87 1ujdA15 GLY 39 HA2 0.03 0.12 0.34 -0.51 4.01 3.98 1ujdA15 GLY 39 HA3 0.06 -0.11 0.42 -0.51 4.01 3.87 1ujdA15 LYS 40 H 0.04 0.36 -0.08 -0.55 8.42 8.18 1ujdA15 LYS 40 HA 0.03 0.14 0.98 -0.75 4.32 4.72 1ujdA15 LYS 40 HB2 0.20 0.13 -0.21 -0.04 1.87 1.95 1ujdA15 LYS 40 HB3 0.07 -0.01 -0.07 -0.04 1.79 1.74 1ujdA15 LYS 40 HG2 -0.22 0.01 -0.04 -0.04 1.46 1.16 1ujdA15 LYS 40 HG3 -0.05 -0.06 0.08 -0.04 1.46 1.39 1ujdA15 LYS 40 HD2 0.10 0.06 0.04 -0.04 1.69 1.85 1ujdA15 LYS 40 HD3 0.31 -0.03 -0.04 -0.04 1.68 1.87 1ujdA15 LYS 40 HE2 0.08 0.00 -0.01 -0.04 2.99 3.03 1ujdA15 LYS 40 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1ujdA15 GLU 41 H -0.02 0.13 0.10 -0.55 8.60 8.26 1ujdA15 GLU 41 HA -0.03 0.08 0.33 -0.75 4.29 3.91 1ujdA15 GLU 41 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.11 1ujdA15 GLU 41 HB3 -0.04 0.04 -0.12 -0.04 1.99 1.83 1ujdA15 GLU 41 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.21 1ujdA15 GLU 41 HG3 -0.01 -0.02 -0.06 -0.04 2.34 2.22 1ujdA15 ILE 42 H -0.03 0.36 0.26 -0.55 8.25 8.29 1ujdA15 ILE 42 HA -0.07 0.26 0.88 -0.75 4.18 4.49 1ujdA15 ILE 42 HB -0.01 -0.08 -0.00 -0.04 1.89 1.75 1ujdA15 ILE 42 HG12 -0.06 0.01 -0.28 -0.04 1.49 1.12 1ujdA15 ILE 42 HG13 -0.06 0.10 -0.15 -0.04 1.21 1.06 1ujdA15 ILE 42 HG23 -0.04 -0.01 -0.26 -0.04 0.93 0.58 1ujdA15 ILE 42 HD13 -0.14 -0.00 -0.45 -0.04 0.88 0.25 1ujdA15 PRO 43 HA -0.02 0.05 0.51 -0.51 4.44 4.46 1ujdA15 PRO 43 HB2 -0.04 0.06 0.18 -0.04 2.28 2.44 1ujdA15 PRO 43 HB3 -0.04 0.03 0.08 -0.04 2.02 2.05 1ujdA15 PRO 43 HG2 -0.07 0.05 -0.00 -0.04 2.03 1.97 1ujdA15 PRO 43 HG3 -0.09 0.15 0.08 -0.04 2.03 2.12 1ujdA15 PRO 43 HD2 -0.08 0.02 0.06 -0.04 3.68 3.64 1ujdA15 PRO 43 HD3 -0.11 0.31 0.14 -0.04 3.65 3.95 1ujdA15 GLY 44 H 0.01 0.39 0.20 -0.55 8.43 8.48 1ujdA15 GLY 44 HA2 -0.02 0.01 0.26 -0.51 4.01 3.76 1ujdA15 GLY 44 HA3 -0.02 0.12 0.60 -0.51 4.01 4.20 1ujdA15 HIS 45 H 0.05 0.26 0.30 -0.55 8.41 8.47 1ujdA15 HIS 45 HA -0.02 0.13 0.54 -0.75 4.63 4.52 1ujdA15 HIS 45 HB2 -0.04 0.02 -0.41 -0.04 3.26 2.79 1ujdA15 HIS 45 HB3 -0.02 -0.08 -0.10 -0.04 3.20 2.95 1ujdA15 HIS 45 HD2 -0.07 0.04 -0.04 -0.04 6.97 6.86 1ujdA15 HIS 45 HE1 0.01 0.02 -0.00 -0.04 7.75 7.74 1ujdA15 SER 46 H 0.07 0.19 0.06 -0.55 8.46 8.24 1ujdA15 SER 46 HA 0.03 0.08 0.48 -0.75 4.49 4.33 1ujdA15 SER 46 HB2 0.03 -0.02 0.16 -0.04 3.95 4.08 1ujdA15 SER 46 HB3 0.07 0.06 0.21 -0.04 3.93 4.22 1ujdA15 GLY 47 H 0.04 0.46 0.35 -0.55 8.43 8.74 1ujdA15 GLY 47 HA2 0.02 0.01 0.35 -0.51 4.01 3.88 1ujdA15 GLY 47 HA3 0.02 0.03 0.38 -0.51 4.01 3.92 1ujdA15 GLU 48 H 0.02 0.15 -0.09 -0.55 8.60 8.14 1ujdA15 GLU 48 HA -0.03 0.24 0.95 -0.75 4.29 4.69 1ujdA15 GLU 48 HB2 -0.05 0.05 -0.28 -0.04 2.09 1.77 1ujdA15 GLU 48 HB3 -0.31 -0.06 -0.10 -0.04 1.99 1.48 1ujdA15 GLU 48 HG2 -0.33 -0.02 -0.05 -0.04 2.34 1.90 1ujdA15 GLU 48 HG3 -0.12 -0.06 0.15 -0.04 2.34 2.27 1ujdA15 ILE 49 H -0.05 0.16 0.14 -0.55 8.25 7.96 1ujdA15 ILE 49 HA -0.03 0.33 0.71 -0.75 4.18 4.43 1ujdA15 ILE 49 HB -0.00 -0.11 -0.08 -0.04 1.89 1.66 1ujdA15 ILE 49 HG12 -0.01 0.03 0.01 -0.04 1.49 1.48 1ujdA15 ILE 49 HG13 -0.02 -0.10 0.06 -0.04 1.21 1.10 1ujdA15 ILE 49 HG23 -0.00 0.03 -0.44 -0.04 0.93 0.48 1ujdA15 ILE 49 HD13 0.01 0.08 -0.05 -0.04 0.88 0.87 1ujdA15 GLY 50 H -0.01 0.72 0.31 -0.55 8.43 8.90 1ujdA15 GLY 50 HA2 -0.02 -0.16 0.74 -0.51 4.01 4.05 1ujdA15 GLY 50 HA3 -0.03 0.11 0.33 -0.51 4.01 3.92 1ujdA15 ALA 51 H 0.01 0.32 0.15 -0.55 8.40 8.33 1ujdA15 ALA 51 HA 0.04 0.40 1.08 -0.75 4.34 5.12 1ujdA15 ALA 51 HB3 -0.06 0.01 -0.14 -0.04 1.41 1.17 1ujdA15 TYR 52 H 0.01 0.56 0.27 -0.55 8.29 8.58 1ujdA15 TYR 52 HA -0.05 -0.04 0.91 -0.75 4.56 4.64 1ujdA15 TYR 52 HB2 -0.04 0.31 -0.10 -0.04 3.06 3.19 1ujdA15 TYR 52 HB3 -0.04 -0.05 -0.26 -0.04 2.98 2.58 1ujdA15 TYR 52 HD2 -0.04 0.06 -0.14 -0.04 7.15 6.99 1ujdA15 TYR 52 HE2 -0.02 0.03 -0.04 -0.04 6.85 6.78 1ujdA15 ILE 53 H 0.03 0.58 0.12 -0.55 8.25 8.44 1ujdA15 ILE 53 HA -0.24 0.04 0.50 -0.75 4.18 3.73 1ujdA15 ILE 53 HB 0.00 0.08 0.08 -0.04 1.89 2.01 1ujdA15 ILE 53 HG12 -0.02 -0.03 -0.16 -0.04 1.49 1.24 1ujdA15 ILE 53 HG13 -0.05 -0.07 -0.14 -0.04 1.21 0.91 1ujdA15 ILE 53 HG23 -0.05 -0.01 -0.41 -0.04 0.93 0.41 1ujdA15 ILE 53 HD13 0.04 0.02 -0.12 -0.04 0.88 0.78 1ujdA15 ALA 54 H -0.44 0.49 0.63 -0.55 8.40 8.54 1ujdA15 ALA 54 HA -0.35 0.08 0.55 -0.75 4.34 3.86 1ujdA15 ALA 54 HB3 -0.32 -0.04 0.10 -0.04 1.41 1.11 1ujdA15 LYS 55 H -0.15 0.36 0.26 -0.55 8.42 8.34 1ujdA15 LYS 55 HA -0.04 0.22 0.75 -0.75 4.32 4.50 1ujdA15 LYS 55 HB2 -0.03 0.15 -0.08 -0.04 1.87 1.86 1ujdA15 LYS 55 HB3 -0.05 -0.08 -0.03 -0.04 1.79 1.58 1ujdA15 LYS 55 HG2 -0.02 -0.01 -0.16 -0.04 1.46 1.22 1ujdA15 LYS 55 HG3 -0.03 -0.07 -0.58 -0.04 1.46 0.73 1ujdA15 LYS 55 HD2 -0.01 -0.12 0.04 -0.04 1.69 1.56 1ujdA15 LYS 55 HD3 -0.01 0.07 -0.00 -0.04 1.68 1.70 1ujdA15 LYS 55 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.85 1ujdA15 LYS 55 HE3 -0.01 -0.04 -0.25 -0.04 2.99 2.65 1ujdA15 ILE 56 H -0.02 0.27 0.02 -0.55 8.25 7.97 1ujdA15 ILE 56 HA -0.03 0.02 0.92 -0.75 4.18 4.33 1ujdA15 ILE 56 HB -0.01 0.01 0.06 -0.04 1.89 1.91 1ujdA15 ILE 56 HG12 -0.03 -0.05 -0.23 -0.04 1.49 1.14 1ujdA15 ILE 56 HG13 -0.02 -0.06 -0.35 -0.04 1.21 0.74 1ujdA15 ILE 56 HG23 0.00 0.07 -0.22 -0.04 0.93 0.74 1ujdA15 ILE 56 HD13 0.01 0.02 -0.38 -0.04 0.88 0.48 1ujdA15 LEU 57 H -0.03 0.03 -0.22 -0.55 8.37 7.60 1ujdA15 LEU 57 HA -0.01 0.05 0.23 -0.75 4.35 3.86 1ujdA15 LEU 57 HB2 -0.01 -0.14 -0.04 -0.04 1.64 1.40 1ujdA15 LEU 57 HB3 -0.01 0.20 -0.03 -0.04 1.64 1.76 1ujdA15 LEU 57 HG -0.02 -0.09 -0.04 -0.04 1.64 1.45 1ujdA15 LEU 57 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.90 1ujdA15 LEU 57 HD23 -0.03 -0.01 -0.19 -0.04 0.89 0.61 1ujdA15 PRO 58 HA -0.00 0.13 0.59 -0.51 4.44 4.66 1ujdA15 PRO 58 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.27 1ujdA15 PRO 58 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 1ujdA15 PRO 58 HG2 -0.00 0.04 0.04 -0.04 2.03 2.07 1ujdA15 PRO 58 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 1ujdA15 PRO 58 HD2 -0.01 0.06 0.15 -0.04 3.68 3.85 1ujdA15 PRO 58 HD3 -0.01 0.09 0.15 -0.04 3.65 3.84 1ujdA15 GLY 59 H 0.00 0.15 0.16 -0.55 8.43 8.19 1ujdA15 GLY 59 HA2 0.00 0.05 0.32 -0.51 4.01 3.87 1ujdA15 GLY 59 HA3 0.00 0.00 0.34 -0.51 4.01 3.84 1ujdA15 GLY 60 H 0.01 0.05 -0.82 -0.55 8.43 7.12 1ujdA15 GLY 60 HA2 0.01 0.19 0.55 -0.51 4.01 4.26 1ujdA15 GLY 60 HA3 0.01 -0.01 0.23 -0.51 4.01 3.73 1ujdA15 SER 61 H 0.03 0.60 0.17 -0.55 8.46 8.72 1ujdA15 SER 61 HA 0.02 0.22 0.65 -0.75 4.49 4.62 1ujdA15 SER 61 HB2 0.05 -0.13 0.03 -0.04 3.95 3.87 1ujdA15 SER 61 HB3 0.03 0.04 -0.05 -0.04 3.93 3.92 1ujdA15 ALA 62 H 0.05 0.20 -0.06 -0.55 8.40 8.03 1ujdA15 ALA 62 HA 0.05 0.06 0.35 -0.75 4.34 4.04 1ujdA15 ALA 62 HB3 0.06 0.02 -0.03 -0.04 1.41 1.43 1ujdA15 GLU 63 H 0.02 0.02 -0.91 -0.55 8.60 7.19 1ujdA15 GLU 63 HA 0.01 0.16 0.43 -0.75 4.29 4.14 1ujdA15 GLU 63 HB2 0.01 0.17 -0.08 -0.04 2.09 2.14 1ujdA15 GLU 63 HB3 0.01 0.04 -0.15 -0.04 1.99 1.85 1ujdA15 GLU 63 HG2 0.01 0.04 0.12 -0.04 2.34 2.47 1ujdA15 GLU 63 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 1ujdA15 GLN 64 H 0.02 0.44 -0.40 -0.55 8.47 7.97 1ujdA15 GLN 64 HA 0.01 0.10 0.58 -0.75 4.36 4.30 1ujdA15 GLN 64 HB2 0.01 -0.06 0.09 -0.04 2.15 2.15 1ujdA15 GLN 64 HB3 0.01 0.14 0.26 -0.04 2.02 2.39 1ujdA15 GLN 64 HG2 0.01 0.05 0.19 -0.04 2.40 2.61 1ujdA15 GLN 64 HG3 0.01 -0.04 -0.37 -0.04 2.39 1.95 1ujdA15 GLN 64 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.88 1ujdA15 GLN 64 HE22 0.00 -0.09 -0.04 -0.04 7.69 7.52 1ujdA15 THR 65 H 0.02 0.33 0.00 -0.55 8.28 8.08 1ujdA15 THR 65 HA 0.01 0.01 0.37 -0.75 4.39 4.03 1ujdA15 THR 65 HB 0.01 -0.14 0.08 -0.04 4.32 4.24 1ujdA15 THR 65 HG23 0.02 0.03 0.13 -0.04 1.22 1.35 1ujdA15 GLY 66 H 0.01 0.18 -0.81 -0.55 8.43 7.27 1ujdA15 GLY 66 HA2 0.01 0.08 0.23 -0.51 4.01 3.82 1ujdA15 GLY 66 HA3 0.01 0.10 0.53 -0.51 4.01 4.14 1ujdA15 LYS 67 H 0.01 0.18 -0.80 -0.55 8.42 7.25 1ujdA15 LYS 67 HA 0.01 0.09 0.38 -0.75 4.32 4.06 1ujdA15 LYS 67 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 1ujdA15 LYS 67 HB3 0.01 -0.04 -0.05 -0.04 1.79 1.66 1ujdA15 LYS 67 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.39 1ujdA15 LYS 67 HG3 0.01 0.04 -0.02 -0.04 1.46 1.45 1ujdA15 LYS 67 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 1ujdA15 LYS 67 HD3 0.00 -0.05 -0.06 -0.04 1.68 1.53 1ujdA15 LYS 67 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1ujdA15 LYS 67 HE3 0.01 0.03 -0.01 -0.04 2.99 2.99 1ujdA15 LEU 68 H 0.02 -0.02 -0.09 -0.55 8.37 7.73 1ujdA15 LEU 68 HA 0.03 -0.04 0.29 -0.75 4.35 3.87 1ujdA15 LEU 68 HB2 0.03 0.16 0.07 -0.04 1.64 1.86 1ujdA15 LEU 68 HB3 0.03 -0.04 -0.11 -0.04 1.64 1.48 1ujdA15 LEU 68 HG 0.07 -0.03 -0.03 -0.04 1.64 1.62 1ujdA15 LEU 68 HD13 0.07 -0.01 -0.07 -0.04 0.93 0.88 1ujdA15 LEU 68 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 1ujdA15 MET 69 H 0.03 0.11 0.19 -0.55 8.47 8.24 1ujdA15 MET 69 HA 0.02 0.15 0.85 -0.75 4.52 4.79 1ujdA15 MET 69 HB2 0.02 -0.07 0.09 -0.04 2.15 2.15 1ujdA15 MET 69 HB3 0.02 0.02 0.05 -0.04 2.03 2.08 1ujdA15 MET 69 HG2 0.02 0.32 -0.57 -0.04 2.63 2.35 1ujdA15 MET 69 HG3 0.02 -0.01 -0.01 -0.04 2.56 2.51 1ujdA15 MET 69 HE3 0.01 -0.02 0.01 -0.04 2.10 2.06 1ujdA15 GLU 70 H 0.02 0.14 0.10 -0.55 8.60 8.31 1ujdA15 GLU 70 HA 0.02 0.03 0.29 -0.75 4.29 3.87 1ujdA15 GLU 70 HB2 0.03 0.02 0.05 -0.04 2.09 2.15 1ujdA15 GLU 70 HB3 0.03 0.25 0.05 -0.04 1.99 2.28 1ujdA15 GLU 70 HG2 -0.00 -0.12 0.04 -0.04 2.34 2.22 1ujdA15 GLU 70 HG3 0.00 -0.08 0.00 -0.04 2.34 2.23 1ujdA15 GLY 71 H 0.14 0.85 0.30 -0.55 8.43 9.18 1ujdA15 GLY 71 HA2 0.22 0.02 0.36 -0.51 4.01 4.10 1ujdA15 GLY 71 HA3 0.07 0.07 0.71 -0.51 4.01 4.35 1ujdA15 MET 72 H 0.07 0.51 -0.47 -0.55 8.47 8.03 1ujdA15 MET 72 HA 0.04 -0.01 0.43 -0.75 4.52 4.23 1ujdA15 MET 72 HB2 0.04 0.07 0.18 -0.04 2.15 2.40 1ujdA15 MET 72 HB3 0.04 -0.03 0.01 -0.04 2.03 2.01 1ujdA15 MET 72 HG2 0.03 0.02 0.04 -0.04 2.63 2.68 1ujdA15 MET 72 HG3 0.03 -0.17 0.16 -0.04 2.56 2.53 1ujdA15 MET 72 HE3 0.02 -0.05 -0.05 -0.04 2.10 1.99 1ujdA15 GLN 73 H 0.02 0.17 0.31 -0.55 8.47 8.42 1ujdA15 GLN 73 HA 0.09 0.13 0.78 -0.75 4.36 4.61 1ujdA15 GLN 73 HB2 -0.03 0.01 0.09 -0.04 2.15 2.18 1ujdA15 GLN 73 HB3 -0.04 -0.02 0.21 -0.04 2.02 2.13 1ujdA15 GLN 73 HG2 -0.05 -0.08 -0.49 -0.04 2.40 1.75 1ujdA15 GLN 73 HG3 -0.02 0.09 -0.14 -0.04 2.39 2.29 1ujdA15 GLN 73 HE21 -0.09 0.02 -0.18 -0.04 6.97 6.68 1ujdA15 GLN 73 HE22 -0.11 0.01 -0.14 -0.04 7.69 7.41 1ujdA15 VAL 74 H 0.06 0.54 0.49 -0.55 8.24 8.78 1ujdA15 VAL 74 HA 0.05 0.07 1.02 -0.75 4.13 4.51 1ujdA15 VAL 74 HB 0.02 0.05 -0.09 -0.04 2.12 2.06 1ujdA15 VAL 74 HG13 0.15 -0.03 -0.26 -0.04 0.97 0.80 1ujdA15 VAL 74 HG23 0.04 -0.04 -0.24 -0.04 0.95 0.66 1ujdA15 LEU 75 H 0.03 0.23 0.28 -0.55 8.37 8.36 1ujdA15 LEU 75 HA -0.02 0.03 0.49 -0.75 4.35 4.09 1ujdA15 LEU 75 HB2 0.02 -0.01 0.02 -0.04 1.64 1.62 1ujdA15 LEU 75 HB3 -0.05 -0.02 -0.01 -0.04 1.64 1.52 1ujdA15 LEU 75 HG -0.11 -0.01 -0.09 -0.04 1.64 1.39 1ujdA15 LEU 75 HD13 -0.09 -0.01 -0.26 -0.04 0.93 0.53 1ujdA15 LEU 75 HD23 -0.36 0.00 -0.08 -0.04 0.89 0.41 1ujdA15 GLU 76 H 0.11 0.42 0.19 -0.55 8.60 8.78 1ujdA15 GLU 76 HA 0.13 0.08 0.83 -0.75 4.29 4.58 1ujdA15 GLU 76 HB2 0.14 -0.08 -0.12 -0.04 2.09 1.98 1ujdA15 GLU 76 HB3 0.11 0.09 -0.36 -0.04 1.99 1.80 1ujdA15 GLU 76 HG2 0.12 0.01 -0.10 -0.04 2.34 2.33 1ujdA15 GLU 76 HG3 0.17 -0.13 -0.46 -0.04 2.34 1.88 1ujdA15 TRP 77 H 0.21 0.83 -0.05 -0.55 7.97 8.40 1ujdA15 TRP 77 HA 0.00 -0.02 0.83 -0.75 4.62 4.68 1ujdA15 TRP 77 HB2 -0.02 -0.02 -0.15 -0.04 3.23 3.00 1ujdA15 TRP 77 HB3 -0.01 0.06 -0.08 -0.04 3.23 3.16 1ujdA15 TRP 77 HD1 -0.01 0.08 -0.29 -0.04 7.22 6.96 1ujdA15 TRP 77 HE1 -0.01 0.17 0.02 -0.04 10.20 10.33 1ujdA15 TRP 77 HE3 -0.02 -0.06 -0.03 -0.04 7.59 7.43 1ujdA15 TRP 77 HZ2 -0.02 0.03 -0.07 -0.04 7.44 7.35 1ujdA15 TRP 77 HZ3 -0.03 -0.05 -0.15 -0.04 7.13 6.86 1ujdA15 TRP 77 HH2 -0.02 -0.04 -0.12 -0.04 7.19 6.97 1ujdA15 ASN 78 H -0.56 0.86 0.24 -0.55 8.53 8.53 1ujdA15 ASN 78 HA -0.38 -0.06 0.40 -0.75 4.76 3.95 1ujdA15 ASN 78 HB2 -0.29 0.17 -0.27 -0.04 2.88 2.45 1ujdA15 ASN 78 HB3 -0.16 -0.01 0.33 -0.04 2.79 2.91 1ujdA15 ASN 78 HD21 -0.09 0.03 0.10 -0.04 7.03 7.03 1ujdA15 ASN 78 HD22 -0.16 0.12 0.11 -0.04 7.74 7.76 1ujdA15 GLY 79 H -0.06 -0.00 -0.53 -0.55 8.43 7.29 1ujdA15 GLY 79 HA2 0.01 -0.04 0.20 -0.51 4.01 3.66 1ujdA15 GLY 79 HA3 -0.01 0.15 0.47 -0.51 4.01 4.11 1ujdA15 ILE 80 H 0.03 0.42 -0.71 -0.55 8.25 7.44 1ujdA15 ILE 80 HA 0.06 0.07 0.48 -0.75 4.18 4.04 1ujdA15 ILE 80 HB 0.13 0.11 0.11 -0.04 1.89 2.20 1ujdA15 ILE 80 HG12 0.05 -0.03 0.05 -0.04 1.49 1.52 1ujdA15 ILE 80 HG13 0.04 -0.07 0.01 -0.04 1.21 1.15 1ujdA15 ILE 80 HG23 0.07 0.02 -0.08 -0.04 0.93 0.90 1ujdA15 ILE 80 HD13 0.03 0.04 0.13 -0.04 0.88 1.04 1ujdA15 PRO 81 HA 0.10 -0.00 0.67 -0.51 4.44 4.69 1ujdA15 PRO 81 HB2 0.06 -0.02 0.06 -0.04 2.28 2.34 1ujdA15 PRO 81 HB3 0.09 0.03 0.12 -0.04 2.02 2.22 1ujdA15 PRO 81 HG2 0.05 0.02 0.11 -0.04 2.03 2.17 1ujdA15 PRO 81 HG3 0.06 0.04 0.11 -0.04 2.03 2.20 1ujdA15 PRO 81 HD2 0.05 0.07 0.24 -0.04 3.68 4.00 1ujdA15 PRO 81 HD3 0.06 0.26 0.32 -0.04 3.65 4.25 1ujdA15 LEU 82 H 0.07 0.35 0.23 -0.55 8.37 8.46 1ujdA15 LEU 82 HA 0.03 0.21 0.80 -0.75 4.35 4.64 1ujdA15 LEU 82 HB2 -0.03 -0.14 0.08 -0.04 1.64 1.51 1ujdA15 LEU 82 HB3 0.01 0.09 -0.05 -0.04 1.64 1.65 1ujdA15 LEU 82 HG 0.13 0.08 -0.17 -0.04 1.64 1.64 1ujdA15 LEU 82 HD13 0.05 -0.00 -0.37 -0.04 0.93 0.57 1ujdA15 LEU 82 HD23 -0.05 -0.01 -0.22 -0.04 0.89 0.57 1ujdA15 THR 83 H 0.03 0.13 0.02 -0.55 8.28 7.91 1ujdA15 THR 83 HA -0.01 -0.05 0.85 -0.75 4.39 4.43 1ujdA15 THR 83 HB 0.01 0.00 0.13 -0.04 4.32 4.42 1ujdA15 THR 83 HG23 -0.08 0.03 0.06 -0.04 1.22 1.19 1ujdA15 SER 84 H -0.04 0.41 0.27 -0.55 8.46 8.56 1ujdA15 SER 84 HA -0.03 0.00 0.34 -0.75 4.49 4.05 1ujdA15 SER 84 HB2 -0.04 -0.05 -0.25 -0.04 3.95 3.57 1ujdA15 SER 84 HB3 -0.01 0.10 0.22 -0.04 3.93 4.20 1ujdA15 LYS 85 H -0.00 0.02 -0.41 -0.55 8.42 7.48 1ujdA15 LYS 85 HA 0.01 0.28 0.79 -0.75 4.32 4.64 1ujdA15 LYS 85 HB2 -0.00 0.03 -0.09 -0.04 1.87 1.76 1ujdA15 LYS 85 HB3 0.01 -0.12 0.08 -0.04 1.79 1.71 1ujdA15 LYS 85 HG2 0.01 0.19 -0.89 -0.04 1.46 0.73 1ujdA15 LYS 85 HG3 0.01 -0.18 -0.59 -0.04 1.46 0.66 1ujdA15 LYS 85 HD2 0.02 -0.10 -0.07 -0.04 1.69 1.49 1ujdA15 LYS 85 HD3 0.02 0.01 -0.12 -0.04 1.68 1.55 1ujdA15 LYS 85 HE2 0.03 -0.11 -0.31 -0.04 2.99 2.56 1ujdA15 LYS 85 HE3 0.03 0.10 0.04 -0.04 2.99 3.12 1ujdA15 THR 86 H 0.01 0.16 0.15 -0.55 8.28 8.05 1ujdA15 THR 86 HA 0.04 0.24 0.92 -0.75 4.39 4.84 1ujdA15 THR 86 HB 0.05 -0.01 0.07 -0.04 4.32 4.39 1ujdA15 THR 86 HG23 0.02 0.07 -0.14 -0.04 1.22 1.13 1ujdA15 TYR 87 H 0.16 0.30 0.00 -0.55 8.29 8.20 1ujdA15 TYR 87 HA -0.04 -0.10 0.37 -0.75 4.56 4.03 1ujdA15 TYR 87 HB2 -0.01 0.16 0.08 -0.04 3.06 3.24 1ujdA15 TYR 87 HB3 -0.02 -0.07 0.12 -0.04 2.98 2.97 1ujdA15 TYR 87 HD2 -0.03 0.06 -0.25 -0.04 7.15 6.89 1ujdA15 TYR 87 HE2 -0.05 0.03 -0.01 -0.04 6.85 6.77 1ujdA15 GLU 88 H 0.18 0.07 -0.21 -0.55 8.60 8.10 1ujdA15 GLU 88 HA 0.18 0.10 0.38 -0.75 4.29 4.20 1ujdA15 GLU 88 HB2 0.06 -0.06 0.10 -0.04 2.09 2.14 1ujdA15 GLU 88 HB3 0.04 0.08 -0.02 -0.04 1.99 2.05 1ujdA15 GLU 88 HG2 0.09 0.00 0.03 -0.04 2.34 2.42 1ujdA15 GLU 88 HG3 0.02 0.02 0.03 -0.04 2.34 2.36 1ujdA15 GLU 89 H 0.04 -0.00 -0.10 -0.55 8.60 7.99 1ujdA15 GLU 89 HA 0.01 0.07 0.32 -0.75 4.29 3.94 1ujdA15 GLU 89 HB2 0.02 -0.26 0.23 -0.04 2.09 2.04 1ujdA15 GLU 89 HB3 0.01 0.12 0.01 -0.04 1.99 2.10 1ujdA15 GLU 89 HG2 0.02 0.07 0.05 -0.04 2.34 2.44 1ujdA15 GLU 89 HG3 0.02 -0.07 0.08 -0.04 2.34 2.33 1ujdA15 VAL 90 H -0.02 0.42 -0.06 -0.55 8.24 8.04 1ujdA15 VAL 90 HA -0.04 0.05 0.30 -0.75 4.13 3.69 1ujdA15 VAL 90 HB -0.13 0.03 0.03 -0.04 2.12 2.01 1ujdA15 VAL 90 HG13 -0.19 -0.00 -0.25 -0.04 0.97 0.48 1ujdA15 VAL 90 HG23 -0.04 -0.03 -0.07 -0.04 0.95 0.78 1ujdA15 GLN 91 H -0.13 0.58 -0.10 -0.55 8.47 8.28 1ujdA15 GLN 91 HA -0.21 -0.09 0.44 -0.75 4.36 3.74 1ujdA15 GLN 91 HB2 -0.13 0.18 0.27 -0.04 2.15 2.43 1ujdA15 GLN 91 HB3 -0.02 0.04 0.21 -0.04 2.02 2.22 1ujdA15 GLN 91 HG2 -0.18 -0.01 0.13 -0.04 2.40 2.29 1ujdA15 GLN 91 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 1ujdA15 GLN 91 HE21 -0.01 0.05 -0.13 -0.04 6.97 6.84 1ujdA15 GLN 91 HE22 -0.03 -0.00 -0.10 -0.04 7.69 7.52 1ujdA15 SER 92 H -0.02 0.71 0.06 -0.55 8.46 8.67 1ujdA15 SER 92 HA -0.00 -0.07 0.31 -0.75 4.49 3.98 1ujdA15 SER 92 HB2 0.01 -0.06 0.08 -0.04 3.95 3.94 1ujdA15 SER 92 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 1ujdA15 ILE 93 H -0.01 0.51 -0.32 -0.55 8.25 7.88 1ujdA15 ILE 93 HA 0.07 -0.02 0.39 -0.75 4.18 3.86 1ujdA15 ILE 93 HB 0.01 0.17 0.14 -0.04 1.89 2.17 1ujdA15 ILE 93 HG12 0.06 -0.03 -0.02 -0.04 1.49 1.45 1ujdA15 ILE 93 HG13 0.03 -0.03 -0.07 -0.04 1.21 1.10 1ujdA15 ILE 93 HG23 0.19 -0.03 -0.20 -0.04 0.93 0.85 1ujdA15 ILE 93 HD13 0.05 -0.05 -0.11 -0.04 0.88 0.73 1ujdA15 ILE 94 H -0.11 0.42 0.00 -0.55 8.25 8.02 1ujdA15 ILE 94 HA 0.06 0.04 0.53 -0.75 4.18 4.06 1ujdA15 ILE 94 HB -0.37 -0.14 0.20 -0.04 1.89 1.53 1ujdA15 ILE 94 HG12 -0.38 0.04 -0.06 -0.04 1.49 1.05 1ujdA15 ILE 94 HG13 -0.32 0.02 -0.18 -0.04 1.21 0.69 1ujdA15 ILE 94 HG23 -1.57 -0.05 -0.05 -0.04 0.93 -0.79 1ujdA15 ILE 94 HD13 -0.73 -0.05 -0.13 -0.04 0.88 -0.08 1ujdA15 SER 95 H -0.10 0.44 0.18 -0.55 8.46 8.43 1ujdA15 SER 95 HA -0.03 -0.12 0.29 -0.75 4.49 3.87 1ujdA15 SER 95 HB2 0.01 0.09 -0.04 -0.04 3.95 3.97 1ujdA15 SER 95 HB3 0.04 0.15 -0.10 -0.04 3.93 3.98 1ujdA15 GLN 96 H -0.06 -0.01 -0.13 -0.55 8.47 7.71 1ujdA15 GLN 96 HA 0.04 -0.03 0.25 -0.75 4.36 3.86 1ujdA15 GLN 96 HB2 0.03 -0.05 0.13 -0.04 2.15 2.21 1ujdA15 GLN 96 HB3 -0.01 -0.08 0.11 -0.04 2.02 2.00 1ujdA15 GLN 96 HG2 0.01 -0.08 -0.24 -0.04 2.40 2.05 1ujdA15 GLN 96 HG3 0.03 0.44 -0.39 -0.04 2.39 2.43 1ujdA15 GLN 96 HE21 0.03 0.12 -0.03 -0.04 6.97 7.05 1ujdA15 GLN 96 HE22 0.02 -0.05 -0.05 -0.04 7.69 7.58 1ujdA15 GLN 97 H 0.28 0.01 -0.28 -0.55 8.47 7.93 1ujdA15 GLN 97 HA 0.13 0.06 0.38 -0.75 4.36 4.18 1ujdA15 GLN 97 HB2 0.51 -0.19 0.09 -0.04 2.15 2.51 1ujdA15 GLN 97 HB3 0.12 0.11 -0.04 -0.04 2.02 2.16 1ujdA15 GLN 97 HG2 0.29 0.38 0.16 -0.04 2.40 3.19 1ujdA15 GLN 97 HG3 0.30 -0.12 0.09 -0.04 2.39 2.62 1ujdA15 GLN 97 HE21 0.10 0.07 0.10 -0.04 6.97 7.18 1ujdA15 GLN 97 HE22 0.04 -0.09 0.07 -0.04 7.69 7.66 1ujdA15 SER 98 H 0.06 0.04 0.25 -0.55 8.46 8.26 1ujdA15 SER 98 HA 0.05 -0.02 0.42 -0.75 4.49 4.19 1ujdA15 SER 98 HB2 0.03 0.02 0.20 -0.04 3.95 4.16 1ujdA15 SER 98 HB3 0.02 -0.03 -0.00 -0.04 3.93 3.88 1ujdA15 GLY 99 H 0.03 -0.02 0.17 -0.55 8.43 8.06 1ujdA15 GLY 99 HA2 0.01 -0.06 0.36 -0.51 4.01 3.81 1ujdA15 GLY 99 HA3 0.01 0.01 0.43 -0.51 4.01 3.95 1ujdA15 GLU 100 H -0.01 -0.01 0.20 -0.55 8.60 8.22 1ujdA15 GLU 100 HA -0.02 0.25 0.50 -0.75 4.29 4.26 1ujdA15 GLU 100 HB2 -0.03 -0.08 0.20 -0.04 2.09 2.14 1ujdA15 GLU 100 HB3 -0.05 -0.02 0.05 -0.04 1.99 1.93 1ujdA15 GLU 100 HG2 -0.07 -0.19 0.14 -0.04 2.34 2.18 1ujdA15 GLU 100 HG3 -0.03 -0.02 -0.04 -0.04 2.34 2.20 1ujdA15 ALA 101 H -0.11 0.16 0.24 -0.55 8.40 8.14 1ujdA15 ALA 101 HA -0.29 0.12 0.73 -0.75 4.34 4.15 1ujdA15 ALA 101 HB3 -0.28 0.07 -0.07 -0.04 1.41 1.08 1ujdA15 GLU 102 H -0.39 0.18 0.14 -0.55 8.60 7.98 1ujdA15 GLU 102 HA -0.25 0.09 0.69 -0.75 4.29 4.06 1ujdA15 GLU 102 HB2 -0.22 0.02 0.12 -0.04 2.09 1.98 1ujdA15 GLU 102 HB3 -0.20 -0.06 -0.08 -0.04 1.99 1.61 1ujdA15 GLU 102 HG2 -0.11 0.10 -0.10 -0.04 2.34 2.20 1ujdA15 GLU 102 HG3 -0.13 -0.07 -0.03 -0.04 2.34 2.07 1ujdA15 ILE 103 H -0.17 0.64 0.37 -0.55 8.25 8.55 1ujdA15 ILE 103 HA -0.06 0.07 1.03 -0.75 4.18 4.47 1ujdA15 ILE 103 HB 0.37 0.02 -0.09 -0.04 1.89 2.15 1ujdA15 ILE 103 HG12 0.12 -0.04 -0.31 -0.04 1.49 1.23 1ujdA15 ILE 103 HG13 0.30 0.06 -0.08 -0.04 1.21 1.45 1ujdA15 ILE 103 HG23 0.04 -0.00 -0.01 -0.04 0.93 0.91 1ujdA15 ILE 103 HD13 0.26 -0.01 -0.14 -0.04 0.88 0.95 1ujdA15 CYS 104 H 0.13 0.69 0.22 -0.55 8.50 8.99 1ujdA15 CYS 104 HA -0.01 0.20 1.04 -0.75 4.58 5.06 1ujdA15 CYS 104 HB2 0.12 -0.13 0.11 -0.04 2.97 3.02 1ujdA15 CYS 104 HB3 0.17 0.02 -0.01 -0.04 2.97 3.10 1ujdA15 VAL 105 H -0.03 0.43 0.20 -0.55 8.24 8.29 1ujdA15 VAL 105 HA 0.04 0.06 1.22 -0.75 4.13 4.69 1ujdA15 VAL 105 HB 0.05 -0.04 -0.10 -0.04 2.12 1.99 1ujdA15 VAL 105 HG13 0.02 0.00 -0.04 -0.04 0.97 0.92 1ujdA15 VAL 105 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 1ujdA15 ARG 106 H 0.00 0.60 0.38 -0.55 8.46 8.88 1ujdA15 ARG 106 HA 0.14 0.04 0.98 -0.75 4.34 4.75 1ujdA15 ARG 106 HB2 -0.20 -0.08 0.02 -0.04 1.90 1.61 1ujdA15 ARG 106 HB3 -0.08 -0.02 0.14 -0.04 1.80 1.80 1ujdA15 ARG 106 HG2 -0.01 0.19 -0.26 -0.04 1.67 1.54 1ujdA15 ARG 106 HG3 0.03 0.08 0.06 -0.04 1.67 1.81 1ujdA15 ARG 106 HD2 -0.50 -0.06 -0.09 -0.04 3.22 2.53 1ujdA15 ARG 106 HD3 -0.16 0.01 -0.15 -0.04 3.22 2.88 1ujdA15 LEU 107 H 0.14 0.67 0.43 -0.55 8.37 9.07 1ujdA15 LEU 107 HA 0.05 0.09 0.55 -0.75 4.35 4.28 1ujdA15 LEU 107 HB2 0.13 0.09 -0.07 -0.04 1.64 1.75 1ujdA15 LEU 107 HB3 0.07 0.01 -0.05 -0.04 1.64 1.63 1ujdA15 LEU 107 HG 0.10 -0.17 -0.52 -0.04 1.64 1.01 1ujdA15 LEU 107 HD13 0.12 -0.02 -0.16 -0.04 0.93 0.83 1ujdA15 LEU 107 HD23 0.04 0.01 -0.11 -0.04 0.89 0.79 1ujdA15 ASP 108 H 0.07 0.11 0.14 -0.55 8.40 8.18 1ujdA15 ASP 108 HA 0.02 0.13 0.33 -0.75 4.63 4.37 1ujdA15 ASP 108 HB2 0.05 -0.01 0.17 -0.04 2.71 2.89 1ujdA15 ASP 108 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 1ujdA15 LEU 109 H -0.00 0.12 0.07 -0.55 8.37 8.02 1ujdA15 LEU 109 HA -0.02 0.07 0.36 -0.75 4.35 4.00 1ujdA15 LEU 109 HB2 -0.06 -0.07 -0.22 -0.04 1.64 1.25 1ujdA15 LEU 109 HB3 -0.06 0.06 0.18 -0.04 1.64 1.78 1ujdA15 LEU 109 HG -0.04 0.20 -0.05 -0.04 1.64 1.70 1ujdA15 LEU 109 HD13 -0.08 -0.03 -0.17 -0.04 0.93 0.61 1ujdA15 LEU 109 HD23 -0.05 -0.03 -0.37 -0.04 0.89 0.40 1ujdA15 ASN 110 H -0.03 0.36 0.17 -0.55 8.53 8.49 1ujdA15 ASN 110 HA -0.01 -0.23 0.42 -0.75 4.76 4.19 1ujdA15 ASN 110 HB2 0.01 0.19 -0.05 -0.04 2.88 2.99 1ujdA15 ASN 110 HB3 -0.00 0.08 -0.23 -0.04 2.79 2.60 1ujdA15 ASN 110 HD21 0.01 0.02 -0.04 -0.04 7.03 6.99 1ujdA15 ASN 110 HD22 0.02 0.03 -0.04 -0.04 7.74 7.71 1ujdA15 MET 111 H -0.05 -0.01 0.05 -0.55 8.47 7.91 1ujdA15 MET 111 HA -0.09 0.01 0.26 -0.75 4.52 3.95 1ujdA15 MET 111 HB2 -0.21 0.22 0.06 -0.04 2.15 2.18 1ujdA15 MET 111 HB3 -0.28 -0.01 -0.05 -0.04 2.03 1.65 1ujdA15 MET 111 HG2 -0.12 -0.06 0.04 -0.04 2.63 2.46 1ujdA15 MET 111 HG3 -0.12 -0.08 0.00 -0.04 2.56 2.32 1ujdA15 MET 111 HE3 -0.08 -0.05 -0.24 -0.04 2.10 1.70 1ujdA15 SER 112 H -0.02 0.02 -0.58 -0.55 8.46 7.34 1ujdA15 SER 112 HA 0.01 -0.07 0.37 -0.75 4.49 4.05 1ujdA15 SER 112 HB2 -0.01 0.19 -0.09 -0.04 3.95 4.00 1ujdA15 SER 112 HB3 -0.02 0.06 0.19 -0.04 3.93 4.12 1ujdA15 GLY 113 H 0.04 0.03 0.06 -0.55 8.43 8.01 1ujdA15 GLY 113 HA2 -0.02 0.21 0.82 -0.51 4.01 4.52 1ujdA15 GLY 113 HA3 0.02 -0.02 0.32 -0.51 4.01 3.83 1ujdA15 PRO 114 HA 0.02 0.12 0.51 -0.51 4.44 4.58 1ujdA15 PRO 114 HB2 0.02 -0.01 -0.00 -0.04 2.28 2.24 1ujdA15 PRO 114 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1ujdA15 PRO 114 HG2 0.03 0.02 0.00 -0.04 2.03 2.05 1ujdA15 PRO 114 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1ujdA15 PRO 114 HD2 0.05 0.09 0.17 -0.04 3.68 3.95 1ujdA15 PRO 114 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 1ujdA15 SER 115 H 0.01 0.08 0.12 -0.55 8.46 8.13 1ujdA15 SER 115 HA 0.02 0.16 0.64 -0.75 4.49 4.55 1ujdA15 SER 115 HB2 0.02 0.16 -0.13 -0.04 3.95 3.96 1ujdA15 SER 115 HB3 0.01 -0.07 0.07 -0.04 3.93 3.90 1ujdA15 SER 116 H 0.01 0.23 0.24 -0.55 8.46 8.39 1ujdA15 SER 116 HA 0.01 0.22 0.83 -0.75 4.49 4.79 1ujdA15 SER 116 HB2 0.01 -0.01 -0.07 -0.04 3.95 3.84 1ujdA15 SER 116 HB3 0.00 0.03 -0.02 -0.04 3.93 3.90 1ujdA15 GLY 117 H 0.00 0.21 0.06 -0.55 8.43 8.16 1ujdA15 GLY 117 HA2 0.00 0.06 0.18 -0.51 4.01 3.75 1ujdA15 GLY 117 HA3 0.00 0.26 0.74 -0.51 4.01 4.51