============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 21 0.900 -0.914 35.784 15.575 -99.200 -91.000 PHE 44 1.000 17.814 38.466 17.957 -99.200 -91.000 TYR 48 0.840 14.045 24.989 20.278 -99.200 -91.000 TYR 50 0.840 10.548 16.739 17.244 -99.200 -91.000 PHE 62 1.000 5.819 28.053 23.150 -99.200 -91.000 TYR 65 0.840 5.494 39.660 20.617 -99.200 -91.000 TYR 86 0.840 32.888 29.779 1.494 -99.200 -91.000 HIS 90 0.900 40.713 35.368 5.006 -99.200 -91.000 TYR 128 0.840 22.928 40.449 10.128 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1seiA1 VAL 1 HA 0.00 -0.08 0.15 -0.75 4.13 3.45 1seiA1 VAL 1 HB 0.00 0.00 0.01 -0.04 2.12 2.10 1seiA1 VAL 1 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.73 1seiA1 VAL 1 HG23 -0.00 0.00 -0.01 -0.04 0.95 0.89 1seiA1 MET 2 H -0.00 0.10 0.09 -0.55 8.47 8.12 1seiA1 MET 2 HA -0.00 0.20 0.89 -0.75 4.52 4.86 1seiA1 MET 2 HB2 -0.00 -0.04 0.15 -0.04 2.15 2.22 1seiA1 MET 2 HB3 -0.00 -0.06 0.06 -0.04 2.03 1.99 1seiA1 MET 2 HG2 -0.00 -0.01 -0.07 -0.04 2.63 2.51 1seiA1 MET 2 HG3 -0.00 0.01 0.02 -0.04 2.56 2.55 1seiA1 MET 2 HE3 -0.00 -0.03 0.07 -0.04 2.10 2.10 1seiA1 THR 3 H 0.00 0.20 0.11 -0.55 8.28 8.04 1seiA1 THR 3 HA -0.00 0.16 0.74 -0.75 4.39 4.53 1seiA1 THR 3 HB 0.00 0.01 0.11 -0.04 4.32 4.40 1seiA1 THR 3 HG23 0.01 0.07 -0.04 -0.04 1.22 1.21 1seiA1 ASP 4 H -0.00 0.12 0.01 -0.55 8.40 7.97 1seiA1 ASP 4 HA -0.00 0.09 0.42 -0.75 4.63 4.39 1seiA1 ASP 4 HB2 -0.00 0.03 0.12 -0.04 2.71 2.81 1seiA1 ASP 4 HB3 -0.00 0.04 0.01 -0.04 2.70 2.70 1seiA1 PRO 5 HA -0.00 0.09 0.48 -0.51 4.44 4.49 1seiA1 PRO 5 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.24 1seiA1 PRO 5 HB3 -0.00 0.07 0.09 -0.04 2.02 2.13 1seiA1 PRO 5 HG2 -0.00 0.17 -0.03 -0.04 2.03 2.12 1seiA1 PRO 5 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 1seiA1 PRO 5 HD2 -0.00 -0.06 -0.13 -0.04 3.68 3.45 1seiA1 PRO 5 HD3 -0.00 0.15 0.04 -0.04 3.65 3.80 1seiA1 ILE 6 H -0.01 0.29 -0.69 -0.55 8.25 7.29 1seiA1 ILE 6 HA -0.02 0.03 0.50 -0.75 4.18 3.93 1seiA1 ILE 6 HB -0.01 0.29 0.19 -0.04 1.89 2.32 1seiA1 ILE 6 HG12 -0.02 -0.08 -0.10 -0.04 1.49 1.26 1seiA1 ILE 6 HG13 -0.01 0.01 -0.03 -0.04 1.21 1.14 1seiA1 ILE 6 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 1seiA1 ILE 6 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 1seiA1 ALA 7 H -0.01 0.50 0.14 -0.55 8.40 8.48 1seiA1 ALA 7 HA -0.01 -0.00 0.49 -0.75 4.34 4.06 1seiA1 ALA 7 HB3 -0.00 0.04 0.15 -0.04 1.41 1.56 1seiA1 ASP 8 H -0.01 0.61 -0.08 -0.55 8.40 8.37 1seiA1 ASP 8 HA -0.00 0.03 0.42 -0.75 4.63 4.32 1seiA1 ASP 8 HB2 -0.00 -0.01 0.09 -0.04 2.71 2.75 1seiA1 ASP 8 HB3 -0.00 0.07 0.12 -0.04 2.70 2.85 1seiA1 MET 9 H -0.01 0.38 -0.31 -0.55 8.47 7.98 1seiA1 MET 9 HA -0.01 0.04 0.40 -0.75 4.52 4.19 1seiA1 MET 9 HB2 -0.02 0.02 0.11 -0.04 2.15 2.22 1seiA1 MET 9 HB3 -0.02 0.07 0.16 -0.04 2.03 2.20 1seiA1 MET 9 HG2 -0.03 0.01 -0.40 -0.04 2.63 2.17 1seiA1 MET 9 HG3 -0.03 -0.02 -0.04 -0.04 2.56 2.44 1seiA1 MET 9 HE3 -0.06 0.03 -0.09 -0.04 2.10 1.93 1seiA1 LEU 10 H -0.02 0.57 -0.16 -0.55 8.37 8.21 1seiA1 LEU 10 HA -0.03 0.02 0.42 -0.75 4.35 4.01 1seiA1 LEU 10 HB2 -0.02 0.15 0.15 -0.04 1.64 1.87 1seiA1 LEU 10 HB3 -0.02 0.03 -0.15 -0.04 1.64 1.46 1seiA1 LEU 10 HG -0.05 -0.04 -0.17 -0.04 1.64 1.35 1seiA1 LEU 10 HD13 -0.05 -0.00 -0.12 -0.04 0.93 0.72 1seiA1 LEU 10 HD23 -0.03 -0.01 -0.27 -0.04 0.89 0.54 1seiA1 THR 11 H -0.01 0.60 -0.13 -0.55 8.28 8.19 1seiA1 THR 11 HA -0.00 0.05 0.54 -0.75 4.39 4.22 1seiA1 THR 11 HB -0.00 0.11 0.17 -0.04 4.32 4.55 1seiA1 THR 11 HG23 0.00 -0.02 -0.05 -0.04 1.22 1.11 1seiA1 ALA 12 H -0.00 0.46 -0.16 -0.55 8.40 8.15 1seiA1 ALA 12 HA 0.01 0.01 0.37 -0.75 4.34 3.98 1seiA1 ALA 12 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1seiA1 ILE 13 H -0.01 0.38 -0.31 -0.55 8.25 7.77 1seiA1 ILE 13 HA 0.01 0.03 0.38 -0.75 4.18 3.85 1seiA1 ILE 13 HB -0.02 0.09 0.11 -0.04 1.89 2.03 1seiA1 ILE 13 HG12 -0.01 -0.04 -0.07 -0.04 1.49 1.33 1seiA1 ILE 13 HG13 -0.02 0.15 -0.00 -0.04 1.21 1.31 1seiA1 ILE 13 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.70 1seiA1 ILE 13 HD13 -0.03 -0.03 -0.13 -0.04 0.88 0.65 1seiA1 ARG 14 H -0.00 0.50 -0.20 -0.55 8.46 8.21 1seiA1 ARG 14 HA 0.01 0.01 0.36 -0.75 4.34 3.96 1seiA1 ARG 14 HB2 -0.01 0.15 0.20 -0.04 1.90 2.20 1seiA1 ARG 14 HB3 0.00 0.07 0.20 -0.04 1.80 2.03 1seiA1 ARG 14 HG2 0.00 -0.02 -0.05 -0.04 1.67 1.56 1seiA1 ARG 14 HG3 0.00 -0.02 0.04 -0.04 1.67 1.65 1seiA1 ARG 14 HD2 0.00 -0.04 0.04 -0.04 3.22 3.19 1seiA1 ARG 14 HD3 -0.01 0.05 0.09 -0.04 3.22 3.31 1seiA1 ASN 15 H 0.01 0.60 -0.08 -0.55 8.53 8.52 1seiA1 ASN 15 HA 0.01 0.02 0.47 -0.75 4.76 4.50 1seiA1 ASN 15 HB2 0.03 0.08 0.18 -0.04 2.88 3.12 1seiA1 ASN 15 HB3 0.03 -0.04 0.02 -0.04 2.79 2.76 1seiA1 ASN 15 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.90 1seiA1 ASN 15 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.63 1seiA1 ALA 16 H 0.04 0.60 -0.12 -0.55 8.40 8.38 1seiA1 ALA 16 HA 0.06 -0.03 0.34 -0.75 4.34 3.95 1seiA1 ALA 16 HB3 0.12 0.01 0.04 -0.04 1.41 1.54 1seiA1 ASN 17 H 0.04 0.45 -0.38 -0.55 8.53 8.10 1seiA1 ASN 17 HA 0.19 0.04 0.49 -0.75 4.76 4.73 1seiA1 ASN 17 HB2 0.03 0.02 0.10 -0.04 2.88 3.00 1seiA1 ASN 17 HB3 0.04 0.11 0.16 -0.04 2.79 3.06 1seiA1 ASN 17 HD21 0.05 0.28 0.06 -0.04 7.03 7.37 1seiA1 ASN 17 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.65 1seiA1 MET 18 H 0.02 0.49 -0.08 -0.55 8.47 8.35 1seiA1 MET 18 HA 0.02 0.05 0.48 -0.75 4.52 4.31 1seiA1 MET 18 HB2 0.01 -0.00 0.15 -0.04 2.15 2.26 1seiA1 MET 18 HB3 -0.01 0.11 0.24 -0.04 2.03 2.32 1seiA1 MET 18 HG2 -0.02 0.01 -0.31 -0.04 2.63 2.27 1seiA1 MET 18 HG3 -0.00 -0.03 0.05 -0.04 2.56 2.54 1seiA1 MET 18 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 1seiA1 VAL 19 H -0.10 0.38 -0.08 -0.55 8.24 7.88 1seiA1 VAL 19 HA -0.10 0.11 0.68 -0.75 4.13 4.07 1seiA1 VAL 19 HB -0.21 -0.03 0.12 -0.04 2.12 1.96 1seiA1 VAL 19 HG13 -0.06 -0.00 -0.00 -0.04 0.97 0.86 1seiA1 VAL 19 HG23 -0.61 0.02 -0.11 -0.04 0.95 0.21 1seiA1 ARG 20 H -0.06 0.14 -0.73 -0.55 8.46 7.25 1seiA1 ARG 20 HA 0.04 0.11 0.32 -0.75 4.34 4.05 1seiA1 ARG 20 HB2 -0.20 0.06 -0.22 -0.04 1.90 1.50 1seiA1 ARG 20 HB3 -0.55 -0.07 0.13 -0.04 1.80 1.27 1seiA1 ARG 20 HG2 -0.23 -0.00 0.01 -0.04 1.67 1.41 1seiA1 ARG 20 HG3 -0.05 0.18 -0.12 -0.04 1.67 1.64 1seiA1 ARG 20 HD2 -0.07 0.02 -0.05 -0.04 3.22 3.08 1seiA1 ARG 20 HD3 -0.14 -0.07 -0.05 -0.04 3.22 2.91 1seiA1 HIS 21 H -0.05 0.57 0.11 -0.55 8.41 8.49 1seiA1 HIS 21 HA 0.02 0.08 0.61 -0.75 4.63 4.59 1seiA1 HIS 21 HB2 0.06 -0.01 0.09 -0.04 3.26 3.37 1seiA1 HIS 21 HB3 0.04 -0.07 0.12 -0.04 3.20 3.25 1seiA1 HIS 21 HD2 0.02 -0.05 0.02 -0.04 6.97 6.91 1seiA1 HIS 21 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.67 1seiA1 GLU 22 H 0.18 0.09 0.20 -0.55 8.60 8.52 1seiA1 GLU 22 HA 0.29 0.17 0.46 -0.75 4.29 4.46 1seiA1 GLU 22 HB2 0.12 -0.04 0.17 -0.04 2.09 2.30 1seiA1 GLU 22 HB3 0.17 -0.03 -0.09 -0.04 1.99 2.01 1seiA1 GLU 22 HG2 0.12 -0.04 0.03 -0.04 2.34 2.41 1seiA1 GLU 22 HG3 0.18 0.05 0.07 -0.04 2.34 2.61 1seiA1 LYS 23 H 0.09 0.15 0.03 -0.55 8.42 8.14 1seiA1 LYS 23 HA -0.02 0.16 0.62 -0.75 4.32 4.32 1seiA1 LYS 23 HB2 -0.45 0.07 0.08 -0.04 1.87 1.52 1seiA1 LYS 23 HB3 -0.17 0.07 -0.07 -0.04 1.79 1.58 1seiA1 LYS 23 HG2 -0.03 0.00 -0.16 -0.04 1.46 1.23 1seiA1 LYS 23 HG3 -0.03 -0.10 -0.08 -0.04 1.46 1.21 1seiA1 LYS 23 HD2 -0.13 -0.01 -0.42 -0.04 1.69 1.09 1seiA1 LYS 23 HD3 -0.28 0.01 -0.19 -0.04 1.68 1.18 1seiA1 LYS 23 HE2 -0.04 -0.01 -0.10 -0.04 2.99 2.80 1seiA1 LYS 23 HE3 -0.07 -0.03 -0.13 -0.04 2.99 2.72 1seiA1 LEU 24 H -0.14 0.60 0.38 -0.55 8.37 8.66 1seiA1 LEU 24 HA -0.06 0.11 0.54 -0.75 4.35 4.18 1seiA1 LEU 24 HB2 -0.01 -0.00 0.12 -0.04 1.64 1.71 1seiA1 LEU 24 HB3 0.02 0.09 -0.08 -0.04 1.64 1.63 1seiA1 LEU 24 HG -0.03 -0.08 -0.24 -0.04 1.64 1.25 1seiA1 LEU 24 HD13 -0.00 0.04 -0.26 -0.04 0.93 0.67 1seiA1 LEU 24 HD23 0.01 0.01 -0.17 -0.04 0.89 0.71 1seiA1 GLU 25 H -0.05 0.26 0.20 -0.55 8.60 8.47 1seiA1 GLU 25 HA -0.06 0.36 1.12 -0.75 4.29 4.95 1seiA1 GLU 25 HB2 -0.05 -0.01 0.05 -0.04 2.09 2.04 1seiA1 GLU 25 HB3 -0.05 0.00 -0.04 -0.04 1.99 1.86 1seiA1 GLU 25 HG2 -0.11 0.05 -0.15 -0.04 2.34 2.09 1seiA1 GLU 25 HG3 -0.09 -0.06 -0.33 -0.04 2.34 1.81 1seiA1 VAL 26 H -0.02 0.66 0.34 -0.55 8.24 8.68 1seiA1 VAL 26 HA -0.01 0.19 0.74 -0.75 4.13 4.29 1seiA1 VAL 26 HB -0.01 0.05 0.09 -0.04 2.12 2.21 1seiA1 VAL 26 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 1seiA1 VAL 26 HG23 -0.01 0.00 -0.11 -0.04 0.95 0.79 1seiA1 PRO 27 HA 0.01 0.15 0.61 -0.51 4.44 4.71 1seiA1 PRO 27 HB2 0.01 -0.03 0.09 -0.04 2.28 2.31 1seiA1 PRO 27 HB3 0.01 0.07 0.14 -0.04 2.02 2.20 1seiA1 PRO 27 HG2 0.00 0.03 0.10 -0.04 2.03 2.11 1seiA1 PRO 27 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 1seiA1 PRO 27 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 1seiA1 PRO 27 HD3 -0.01 0.16 0.18 -0.04 3.65 3.95 1seiA1 ALA 28 H 0.06 0.54 0.16 -0.55 8.40 8.62 1seiA1 ALA 28 HA 0.07 0.06 0.44 -0.75 4.34 4.14 1seiA1 ALA 28 HB3 0.24 -0.02 -0.19 -0.04 1.41 1.40 1seiA1 SER 29 H 0.03 0.29 0.19 -0.55 8.46 8.42 1seiA1 SER 29 HA 0.01 0.15 0.39 -0.75 4.49 4.28 1seiA1 SER 29 HB2 0.00 0.05 0.17 -0.04 3.95 4.13 1seiA1 SER 29 HB3 0.01 0.24 -0.20 -0.04 3.93 3.93 1seiA1 LYS 30 H -0.01 0.24 0.13 -0.55 8.42 8.22 1seiA1 LYS 30 HA -0.03 0.13 0.39 -0.75 4.32 4.05 1seiA1 LYS 30 HB2 -0.02 0.06 0.14 -0.04 1.87 2.01 1seiA1 LYS 30 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.83 1seiA1 LYS 30 HG2 -0.02 -0.01 -0.08 -0.04 1.46 1.31 1seiA1 LYS 30 HG3 -0.02 0.05 0.03 -0.04 1.46 1.47 1seiA1 LYS 30 HD2 -0.01 0.03 0.01 -0.04 1.69 1.67 1seiA1 LYS 30 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 1seiA1 LYS 30 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.95 1seiA1 LYS 30 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.97 1seiA1 ILE 31 H -0.02 0.12 -0.04 -0.55 8.25 7.76 1seiA1 ILE 31 HA -0.02 0.12 0.41 -0.75 4.18 3.93 1seiA1 ILE 31 HB -0.01 -0.02 0.07 -0.04 1.89 1.89 1seiA1 ILE 31 HG12 -0.01 -0.05 0.07 -0.04 1.49 1.47 1seiA1 ILE 31 HG13 -0.01 0.06 0.03 -0.04 1.21 1.25 1seiA1 ILE 31 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.79 1seiA1 ILE 31 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.81 1seiA1 LYS 32 H -0.02 0.04 -0.30 -0.55 8.42 7.58 1seiA1 LYS 32 HA -0.05 0.06 0.24 -0.75 4.32 3.82 1seiA1 LYS 32 HB2 -0.02 -0.05 0.06 -0.04 1.87 1.82 1seiA1 LYS 32 HB3 -0.03 0.07 -0.03 -0.04 1.79 1.76 1seiA1 LYS 32 HG2 -0.03 -0.00 -0.04 -0.04 1.46 1.35 1seiA1 LYS 32 HG3 -0.02 -0.10 -0.08 -0.04 1.46 1.23 1seiA1 LYS 32 HD2 -0.01 0.05 -0.04 -0.04 1.69 1.65 1seiA1 LYS 32 HD3 -0.01 0.09 -0.02 -0.04 1.68 1.70 1seiA1 LYS 32 HE2 -0.00 -0.13 -0.09 -0.04 2.99 2.73 1seiA1 LYS 32 HE3 0.00 -0.03 -0.17 -0.04 2.99 2.76 1seiA1 ARG 33 H -0.04 0.58 -0.20 -0.55 8.46 8.24 1seiA1 ARG 33 HA -0.20 0.03 0.38 -0.75 4.34 3.80 1seiA1 ARG 33 HB2 -0.02 -0.04 0.07 -0.04 1.90 1.86 1seiA1 ARG 33 HB3 -0.04 0.11 0.10 -0.04 1.80 1.93 1seiA1 ARG 33 HG2 -0.02 -0.00 -0.15 -0.04 1.67 1.46 1seiA1 ARG 33 HG3 0.04 -0.03 -0.01 -0.04 1.67 1.64 1seiA1 ARG 33 HD2 -0.04 -0.04 -0.05 -0.04 3.22 3.05 1seiA1 ARG 33 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.14 1seiA1 GLU 34 H -0.06 0.46 -0.22 -0.55 8.60 8.23 1seiA1 GLU 34 HA -0.04 0.04 0.52 -0.75 4.29 4.06 1seiA1 GLU 34 HB2 -0.03 0.08 0.21 -0.04 2.09 2.31 1seiA1 GLU 34 HB3 -0.02 -0.02 0.05 -0.04 1.99 1.96 1seiA1 GLU 34 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.34 1seiA1 GLU 34 HG3 -0.02 0.18 0.04 -0.04 2.34 2.49 1seiA1 ILE 35 H -0.07 0.52 -0.13 -0.55 8.25 8.01 1seiA1 ILE 35 HA -0.05 0.02 0.42 -0.75 4.18 3.81 1seiA1 ILE 35 HB -0.07 0.11 0.06 -0.04 1.89 1.95 1seiA1 ILE 35 HG12 -0.04 -0.04 -0.10 -0.04 1.49 1.27 1seiA1 ILE 35 HG13 -0.04 0.13 -0.04 -0.04 1.21 1.21 1seiA1 ILE 35 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.63 1seiA1 ILE 35 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.63 1seiA1 ALA 36 H -0.19 0.48 -0.21 -0.55 8.40 7.94 1seiA1 ALA 36 HA -0.15 0.03 0.29 -0.75 4.34 3.75 1seiA1 ALA 36 HB3 -0.61 0.04 0.01 -0.04 1.41 0.81 1seiA1 GLU 37 H -0.22 0.53 -0.21 -0.55 8.60 8.15 1seiA1 GLU 37 HA 0.23 0.04 0.37 -0.75 4.29 4.17 1seiA1 GLU 37 HB2 -0.01 0.11 0.19 -0.04 2.09 2.34 1seiA1 GLU 37 HB3 0.05 0.01 -0.06 -0.04 1.99 1.94 1seiA1 GLU 37 HG2 0.32 -0.01 0.03 -0.04 2.34 2.64 1seiA1 GLU 37 HG3 0.11 -0.01 0.01 -0.04 2.34 2.41 1seiA1 ILE 38 H -0.02 0.44 -0.24 -0.55 8.25 7.89 1seiA1 ILE 38 HA 0.03 0.02 0.37 -0.75 4.18 3.85 1seiA1 ILE 38 HB -0.02 0.12 0.10 -0.04 1.89 2.04 1seiA1 ILE 38 HG12 0.00 -0.09 -0.01 -0.04 1.49 1.36 1seiA1 ILE 38 HG13 -0.00 0.07 0.05 -0.04 1.21 1.28 1seiA1 ILE 38 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.69 1seiA1 ILE 38 HD13 -0.02 0.02 -0.23 -0.04 0.88 0.61 1seiA1 LEU 39 H 0.00 0.59 -0.24 -0.55 8.37 8.18 1seiA1 LEU 39 HA 0.16 -0.01 0.26 -0.75 4.35 4.01 1seiA1 LEU 39 HB2 -0.01 0.17 0.09 -0.04 1.64 1.85 1seiA1 LEU 39 HB3 0.07 -0.00 -0.17 -0.04 1.64 1.49 1seiA1 LEU 39 HG -0.01 -0.00 -0.14 -0.04 1.64 1.45 1seiA1 LEU 39 HD13 -0.13 -0.01 -0.11 -0.04 0.93 0.65 1seiA1 LEU 39 HD23 -0.06 -0.00 -0.19 -0.04 0.89 0.60 1seiA1 LYS 40 H 0.09 0.56 -0.31 -0.55 8.42 8.20 1seiA1 LYS 40 HA 0.10 0.10 0.36 -0.75 4.32 4.13 1seiA1 LYS 40 HB2 0.26 -0.05 -0.07 -0.04 1.87 1.97 1seiA1 LYS 40 HB3 0.20 0.07 0.12 -0.04 1.79 2.13 1seiA1 LYS 40 HG2 0.08 0.03 -0.22 -0.04 1.46 1.31 1seiA1 LYS 40 HG3 0.11 0.10 -0.24 -0.04 1.46 1.39 1seiA1 LYS 40 HD2 0.15 -0.12 -0.03 -0.04 1.69 1.65 1seiA1 LYS 40 HD3 0.12 -0.02 -0.04 -0.04 1.68 1.71 1seiA1 LYS 40 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 1seiA1 LYS 40 HE3 0.01 0.12 0.12 -0.04 2.99 3.20 1seiA1 ARG 41 H 0.08 0.71 -0.02 -0.55 8.46 8.68 1seiA1 ARG 41 HA 0.03 0.04 0.41 -0.75 4.34 4.07 1seiA1 ARG 41 HB2 0.05 0.07 0.12 -0.04 1.90 2.10 1seiA1 ARG 41 HB3 0.04 -0.01 0.12 -0.04 1.80 1.91 1seiA1 ARG 41 HG2 0.02 0.00 -0.02 -0.04 1.67 1.63 1seiA1 ARG 41 HG3 0.02 -0.02 0.06 -0.04 1.67 1.70 1seiA1 ARG 41 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 1seiA1 ARG 41 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.17 1seiA1 GLU 42 H 0.07 0.57 -0.24 -0.55 8.60 8.46 1seiA1 GLU 42 HA -0.02 0.10 0.64 -0.75 4.29 4.26 1seiA1 GLU 42 HB2 0.25 0.02 0.04 -0.04 2.09 2.36 1seiA1 GLU 42 HB3 0.09 -0.05 0.13 -0.04 1.99 2.11 1seiA1 GLU 42 HG2 0.06 0.10 0.03 -0.04 2.34 2.49 1seiA1 GLU 42 HG3 0.09 -0.13 -0.03 -0.04 2.34 2.23 1seiA1 GLY 43 H -0.02 0.41 -0.60 -0.55 8.43 7.68 1seiA1 GLY 43 HA2 -0.07 0.12 0.30 -0.51 4.01 3.85 1seiA1 GLY 43 HA3 -0.18 0.01 0.37 -0.51 4.01 3.70 1seiA1 PHE 44 H 0.08 0.36 -0.15 -0.55 8.34 8.07 1seiA1 PHE 44 HA -0.04 0.14 0.51 -0.75 4.62 4.48 1seiA1 PHE 44 HB2 -0.03 0.01 0.02 -0.04 3.15 3.11 1seiA1 PHE 44 HB3 -0.04 -0.10 -0.07 -0.04 3.06 2.81 1seiA1 PHE 44 HD2 -0.04 -0.00 -0.09 -0.04 7.28 7.11 1seiA1 PHE 44 HE2 -0.05 0.01 -0.02 -0.04 7.38 7.28 1seiA1 PHE 44 HZ -0.06 -0.02 -0.10 -0.04 7.32 7.09 1seiA1 ILE 45 H 0.10 0.34 -0.13 -0.55 8.25 8.00 1seiA1 ILE 45 HA 0.03 0.07 0.69 -0.75 4.18 4.22 1seiA1 ILE 45 HB 0.10 0.15 0.04 -0.04 1.89 2.14 1seiA1 ILE 45 HG12 0.11 -0.10 -0.59 -0.04 1.49 0.87 1seiA1 ILE 45 HG13 0.13 0.04 -0.45 -0.04 1.21 0.89 1seiA1 ILE 45 HG23 0.05 -0.04 -0.24 -0.04 0.93 0.66 1seiA1 ILE 45 HD13 0.13 0.04 -0.17 -0.04 0.88 0.83 1seiA1 ARG 46 H 0.09 0.55 0.15 -0.55 8.46 8.70 1seiA1 ARG 46 HA 0.03 0.12 0.55 -0.75 4.34 4.28 1seiA1 ARG 46 HB2 0.10 0.17 -0.15 -0.04 1.90 1.97 1seiA1 ARG 46 HB3 0.04 -0.07 -0.10 -0.04 1.80 1.63 1seiA1 ARG 46 HG2 0.00 -0.03 0.02 -0.04 1.67 1.63 1seiA1 ARG 46 HG3 0.02 -0.04 -0.05 -0.04 1.67 1.56 1seiA1 ARG 46 HD2 -0.01 -0.07 -0.03 -0.04 3.22 3.08 1seiA1 ARG 46 HD3 0.03 -0.03 0.01 -0.04 3.22 3.18 1seiA1 ASP 47 H 0.22 0.41 0.24 -0.55 8.40 8.72 1seiA1 ASP 47 HA 0.12 0.10 0.41 -0.75 4.63 4.51 1seiA1 ASP 47 HB2 -0.05 0.09 -0.46 -0.04 2.71 2.26 1seiA1 ASP 47 HB3 -0.02 -0.04 -0.11 -0.04 2.70 2.49 1seiA1 TYR 48 H -0.01 0.35 0.24 -0.55 8.29 8.33 1seiA1 TYR 48 HA 0.25 0.31 0.79 -0.75 4.56 5.15 1seiA1 TYR 48 HB2 0.08 -0.02 -0.01 -0.04 3.06 3.06 1seiA1 TYR 48 HB3 0.09 0.04 -0.23 -0.04 2.98 2.84 1seiA1 TYR 48 HD2 0.08 0.01 -0.29 -0.04 7.15 6.91 1seiA1 TYR 48 HE2 0.05 -0.01 -0.12 -0.04 6.85 6.72 1seiA1 GLU 49 H 0.27 0.46 0.33 -0.55 8.60 9.11 1seiA1 GLU 49 HA 0.03 0.10 0.70 -0.75 4.29 4.37 1seiA1 GLU 49 HB2 0.09 0.05 0.09 -0.04 2.09 2.27 1seiA1 GLU 49 HB3 0.13 0.09 -0.09 -0.04 1.99 2.08 1seiA1 GLU 49 HG2 0.30 0.05 -0.00 -0.04 2.34 2.65 1seiA1 GLU 49 HG3 0.11 -0.06 -0.12 -0.04 2.34 2.23 1seiA1 TYR 50 H 0.21 0.18 0.20 -0.55 8.29 8.33 1seiA1 TYR 50 HA 0.08 0.36 1.06 -0.75 4.56 5.32 1seiA1 TYR 50 HB2 0.12 -0.03 0.06 -0.04 3.06 3.17 1seiA1 TYR 50 HB3 0.06 -0.00 0.15 -0.04 2.98 3.16 1seiA1 TYR 50 HD2 0.04 -0.00 -0.11 -0.04 7.15 7.04 1seiA1 TYR 50 HE2 0.02 -0.04 -0.10 -0.04 6.85 6.69 1seiA1 ILE 51 H -0.50 0.59 0.42 -0.55 8.25 8.21 1seiA1 ILE 51 HA -0.24 0.14 0.71 -0.75 4.18 4.03 1seiA1 ILE 51 HB -0.11 0.03 -0.01 -0.04 1.89 1.76 1seiA1 ILE 51 HG12 -0.11 0.09 -0.07 -0.04 1.49 1.36 1seiA1 ILE 51 HG13 -0.15 -0.06 -0.22 -0.04 1.21 0.74 1seiA1 ILE 51 HG23 -0.03 -0.00 -0.25 -0.04 0.93 0.61 1seiA1 ILE 51 HD13 -0.05 0.00 -0.16 -0.04 0.88 0.64 1seiA1 GLU 52 H -0.16 0.24 0.14 -0.55 8.60 8.27 1seiA1 GLU 52 HA -0.18 0.36 0.95 -0.75 4.29 4.67 1seiA1 GLU 52 HB2 -0.05 0.01 0.11 -0.04 2.09 2.12 1seiA1 GLU 52 HB3 -0.03 -0.09 -0.07 -0.04 1.99 1.76 1seiA1 GLU 52 HG2 -0.10 0.01 -0.18 -0.04 2.34 2.02 1seiA1 GLU 52 HG3 -0.07 -0.01 -0.16 -0.04 2.34 2.07 1seiA1 ASP 53 H -0.07 0.86 0.22 -0.55 8.40 8.86 1seiA1 ASP 53 HA -0.04 0.11 0.79 -0.75 4.63 4.73 1seiA1 ASP 53 HB2 -0.05 0.00 -0.09 -0.04 2.71 2.53 1seiA1 ASP 53 HB3 -0.04 0.06 0.04 -0.04 2.70 2.72 1seiA1 ASN 54 H -0.02 0.17 0.06 -0.55 8.53 8.19 1seiA1 ASN 54 HA -0.01 0.02 0.30 -0.75 4.76 4.32 1seiA1 ASN 54 HB2 -0.01 -0.03 -0.06 -0.04 2.88 2.74 1seiA1 ASN 54 HB3 -0.01 0.13 -0.17 -0.04 2.79 2.69 1seiA1 ASN 54 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 1seiA1 ASN 54 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.69 1seiA1 LYS 55 H -0.01 0.01 -0.34 -0.55 8.42 7.53 1seiA1 LYS 55 HA 0.00 -0.06 0.18 -0.75 4.32 3.69 1seiA1 LYS 55 HB2 0.00 -0.04 -0.05 -0.04 1.87 1.74 1seiA1 LYS 55 HB3 0.00 0.14 -0.09 -0.04 1.79 1.80 1seiA1 LYS 55 HG2 0.01 -0.00 0.02 -0.04 1.46 1.44 1seiA1 LYS 55 HG3 0.01 0.03 0.11 -0.04 1.46 1.56 1seiA1 LYS 55 HD2 0.02 -0.03 -0.07 -0.04 1.69 1.57 1seiA1 LYS 55 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1seiA1 LYS 55 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1seiA1 LYS 55 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 1seiA1 GLN 56 H -0.02 0.04 -0.26 -0.55 8.47 7.69 1seiA1 GLN 56 HA 0.01 0.03 0.51 -0.75 4.36 4.16 1seiA1 GLN 56 HB2 0.00 -0.05 0.13 -0.04 2.15 2.20 1seiA1 GLN 56 HB3 -0.00 0.21 -0.11 -0.04 2.02 2.07 1seiA1 GLN 56 HG2 -0.03 0.02 0.16 -0.04 2.40 2.51 1seiA1 GLN 56 HG3 -0.02 -0.06 -0.13 -0.04 2.39 2.14 1seiA1 GLN 56 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.82 1seiA1 GLN 56 HE22 -0.02 -0.05 -0.08 -0.04 7.69 7.50 1seiA1 GLY 57 H 0.05 0.15 0.13 -0.55 8.43 8.22 1seiA1 GLY 57 HA2 -0.18 0.17 0.76 -0.51 4.01 4.25 1seiA1 GLY 57 HA3 0.21 -0.02 0.35 -0.51 4.01 4.04 1seiA1 ILE 58 H -0.33 0.78 0.50 -0.55 8.25 8.66 1seiA1 ILE 58 HA -0.01 0.12 1.03 -0.75 4.18 4.57 1seiA1 ILE 58 HB -0.11 -0.03 0.01 -0.04 1.89 1.72 1seiA1 ILE 58 HG12 -0.06 0.06 -0.51 -0.04 1.49 0.93 1seiA1 ILE 58 HG13 -0.05 -0.03 -0.16 -0.04 1.21 0.93 1seiA1 ILE 58 HG23 -0.04 -0.00 -0.26 -0.04 0.93 0.59 1seiA1 ILE 58 HD13 -0.02 0.02 -0.17 -0.04 0.88 0.67 1seiA1 LEU 59 H 0.02 0.83 0.29 -0.55 8.37 8.97 1seiA1 LEU 59 HA 0.13 0.29 1.02 -0.75 4.35 5.04 1seiA1 LEU 59 HB2 0.03 0.07 0.09 -0.04 1.64 1.79 1seiA1 LEU 59 HB3 0.05 0.01 -0.07 -0.04 1.64 1.59 1seiA1 LEU 59 HG 0.13 -0.13 -0.12 -0.04 1.64 1.49 1seiA1 LEU 59 HD13 -0.03 0.01 -0.20 -0.04 0.93 0.66 1seiA1 LEU 59 HD23 0.23 0.02 -0.09 -0.04 0.89 1.01 1seiA1 ARG 60 H 0.07 0.74 0.33 -0.55 8.46 9.04 1seiA1 ARG 60 HA -0.12 0.25 1.07 -0.75 4.34 4.79 1seiA1 ARG 60 HB2 -0.09 -0.03 -0.02 -0.04 1.90 1.72 1seiA1 ARG 60 HB3 -0.03 -0.04 0.16 -0.04 1.80 1.85 1seiA1 ARG 60 HG2 -0.99 -0.01 -0.43 -0.04 1.67 0.20 1seiA1 ARG 60 HG3 -0.37 0.06 -0.11 -0.04 1.67 1.20 1seiA1 ARG 60 HD2 0.08 -0.03 -0.11 -0.04 3.22 3.12 1seiA1 ARG 60 HD3 -0.23 0.02 -0.14 -0.04 3.22 2.83 1seiA1 ILE 61 H -0.15 0.71 0.32 -0.55 8.25 8.58 1seiA1 ILE 61 HA 0.07 0.15 0.94 -0.75 4.18 4.59 1seiA1 ILE 61 HB -0.04 -0.03 0.05 -0.04 1.89 1.84 1seiA1 ILE 61 HG12 0.02 0.01 -0.13 -0.04 1.49 1.34 1seiA1 ILE 61 HG13 0.00 -0.11 -0.38 -0.04 1.21 0.68 1seiA1 ILE 61 HG23 0.04 0.01 -0.24 -0.04 0.93 0.70 1seiA1 ILE 61 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.66 1seiA1 PHE 62 H 0.29 0.68 0.32 -0.55 8.34 9.08 1seiA1 PHE 62 HA 0.06 0.25 1.09 -0.75 4.62 5.27 1seiA1 PHE 62 HB2 0.04 -0.15 0.16 -0.04 3.15 3.16 1seiA1 PHE 62 HB3 0.05 0.15 0.07 -0.04 3.06 3.28 1seiA1 PHE 62 HD2 0.05 0.06 -0.26 -0.04 7.28 7.09 1seiA1 PHE 62 HE2 0.02 -0.02 -0.17 -0.04 7.38 7.17 1seiA1 PHE 62 HZ 0.01 -0.03 -0.13 -0.04 7.32 7.13 1seiA1 LEU 63 H 0.13 0.48 0.15 -0.55 8.37 8.58 1seiA1 LEU 63 HA -0.01 -0.02 0.56 -0.75 4.35 4.13 1seiA1 LEU 63 HB2 0.12 0.20 -0.01 -0.04 1.64 1.91 1seiA1 LEU 63 HB3 -0.27 0.01 0.05 -0.04 1.64 1.39 1seiA1 LEU 63 HG 0.08 -0.06 -0.25 -0.04 1.64 1.36 1seiA1 LEU 63 HD13 0.11 0.07 -0.20 -0.04 0.93 0.88 1seiA1 LEU 63 HD23 0.01 -0.04 -0.16 -0.04 0.89 0.66 1seiA1 LYS 64 H -0.22 0.23 0.22 -0.55 8.42 8.09 1seiA1 LYS 64 HA -0.03 0.16 0.87 -0.75 4.32 4.57 1seiA1 LYS 64 HB2 -0.02 -0.08 -0.29 -0.04 1.87 1.44 1seiA1 LYS 64 HB3 -0.08 0.07 -0.14 -0.04 1.79 1.60 1seiA1 LYS 64 HG2 -0.03 0.02 -0.32 -0.04 1.46 1.08 1seiA1 LYS 64 HG3 -0.00 -0.02 -0.04 -0.04 1.46 1.36 1seiA1 LYS 64 HD2 -0.02 -0.00 -0.20 -0.04 1.69 1.43 1seiA1 LYS 64 HD3 -0.05 0.17 -0.20 -0.04 1.68 1.56 1seiA1 LYS 64 HE2 -0.03 -0.03 -0.13 -0.04 2.99 2.76 1seiA1 LYS 64 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.82 1seiA1 TYR 65 H 0.09 0.27 0.17 -0.55 8.29 8.27 1seiA1 TYR 65 HA 0.03 0.15 0.81 -0.75 4.56 4.80 1seiA1 TYR 65 HB2 0.03 -0.09 0.02 -0.04 3.06 2.98 1seiA1 TYR 65 HB3 0.02 0.06 -0.18 -0.04 2.98 2.84 1seiA1 TYR 65 HD2 0.04 -0.01 -0.27 -0.04 7.15 6.86 1seiA1 TYR 65 HE2 0.04 0.09 -0.12 -0.04 6.85 6.82 1seiA1 GLY 66 H 0.11 0.52 0.03 -0.55 8.43 8.54 1seiA1 GLY 66 HA2 0.04 0.10 0.55 -0.51 4.01 4.20 1seiA1 GLY 66 HA3 0.04 0.03 0.30 -0.51 4.01 3.87 1seiA1 PRO 67 HA 0.04 0.09 0.53 -0.51 4.44 4.58 1seiA1 PRO 67 HB2 0.02 -0.01 0.22 -0.04 2.28 2.47 1seiA1 PRO 67 HB3 0.02 0.03 0.13 -0.04 2.02 2.15 1seiA1 PRO 67 HG2 0.01 0.02 0.09 -0.04 2.03 2.12 1seiA1 PRO 67 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1seiA1 PRO 67 HD2 0.02 0.08 0.17 -0.04 3.68 3.91 1seiA1 PRO 67 HD3 0.02 0.13 0.12 -0.04 3.65 3.89 1seiA1 ASN 68 H 0.06 0.53 0.23 -0.55 8.53 8.81 1seiA1 ASN 68 HA -0.01 0.04 0.30 -0.75 4.76 4.33 1seiA1 ASN 68 HB2 -0.04 -0.01 0.09 -0.04 2.88 2.88 1seiA1 ASN 68 HB3 -0.01 -0.07 -0.13 -0.04 2.79 2.54 1seiA1 ASN 68 HD21 0.01 -0.07 -0.09 -0.04 7.03 6.84 1seiA1 ASN 68 HD22 0.00 -0.01 -0.46 -0.04 7.74 7.23 1seiA1 GLU 69 H 0.06 0.08 -0.79 -0.55 8.60 7.40 1seiA1 GLU 69 HA 0.08 0.12 0.43 -0.75 4.29 4.16 1seiA1 GLU 69 HB2 0.06 0.06 0.03 -0.04 2.09 2.19 1seiA1 GLU 69 HB3 0.04 0.01 0.00 -0.04 1.99 2.00 1seiA1 GLU 69 HG2 0.06 -0.14 -0.15 -0.04 2.34 2.07 1seiA1 GLU 69 HG3 0.04 0.05 -0.08 -0.04 2.34 2.31 1seiA1 ARG 70 H 0.11 0.09 0.16 -0.55 8.46 8.27 1seiA1 ARG 70 HA 0.21 0.12 0.59 -0.75 4.34 4.50 1seiA1 ARG 70 HB2 0.08 -0.04 0.12 -0.04 1.90 2.02 1seiA1 ARG 70 HB3 0.09 0.07 0.10 -0.04 1.80 2.02 1seiA1 ARG 70 HG2 0.30 0.08 0.11 -0.04 1.67 2.12 1seiA1 ARG 70 HG3 0.16 -0.05 0.12 -0.04 1.67 1.86 1seiA1 ARG 70 HD2 0.07 -0.09 0.06 -0.04 3.22 3.22 1seiA1 ARG 70 HD3 0.08 -0.02 -0.01 -0.04 3.22 3.24 1seiA1 VAL 71 H -0.06 0.23 0.29 -0.55 8.24 8.15 1seiA1 VAL 71 HA 0.02 0.12 0.71 -0.75 4.13 4.22 1seiA1 VAL 71 HB -0.08 0.15 0.12 -0.04 2.12 2.27 1seiA1 VAL 71 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.86 1seiA1 VAL 71 HG23 -0.03 -0.03 -0.21 -0.04 0.95 0.64 1seiA1 ILE 72 H 0.02 0.08 0.11 -0.55 8.25 7.92 1seiA1 ILE 72 HA 0.23 0.09 0.78 -0.75 4.18 4.51 1seiA1 ILE 72 HB 0.02 0.03 0.13 -0.04 1.89 2.02 1seiA1 ILE 72 HG12 0.07 -0.07 -0.01 -0.04 1.49 1.44 1seiA1 ILE 72 HG13 0.17 0.16 -0.02 -0.04 1.21 1.48 1seiA1 ILE 72 HG23 -0.04 -0.02 -0.27 -0.04 0.93 0.56 1seiA1 ILE 72 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 1seiA1 THR 73 H 0.10 0.03 0.16 -0.55 8.28 8.02 1seiA1 THR 73 HA 0.05 0.21 0.73 -0.75 4.39 4.62 1seiA1 THR 73 HB 0.08 -0.10 0.10 -0.04 4.32 4.36 1seiA1 THR 73 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.14 1seiA1 GLY 74 H -0.01 -0.04 0.14 -0.55 8.43 7.98 1seiA1 GLY 74 HA2 0.00 0.17 0.45 -0.51 4.01 4.12 1seiA1 GLY 74 HA3 0.02 0.08 0.30 -0.51 4.01 3.90 1seiA1 LEU 75 H -0.02 0.33 0.10 -0.55 8.37 8.24 1seiA1 LEU 75 HA -0.06 0.32 0.64 -0.75 4.35 4.50 1seiA1 LEU 75 HB2 -0.13 0.02 0.16 -0.04 1.64 1.66 1seiA1 LEU 75 HB3 -0.14 -0.00 -0.06 -0.04 1.64 1.40 1seiA1 LEU 75 HG -0.05 -0.01 -0.07 -0.04 1.64 1.48 1seiA1 LEU 75 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.71 1seiA1 LEU 75 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.73 1seiA1 LYS 76 H 0.01 0.55 0.31 -0.55 8.42 8.73 1seiA1 LYS 76 HA -0.01 0.11 0.53 -0.75 4.32 4.20 1seiA1 LYS 76 HB2 0.00 0.08 0.12 -0.04 1.87 2.03 1seiA1 LYS 76 HB3 0.00 0.07 -0.06 -0.04 1.79 1.76 1seiA1 LYS 76 HG2 0.04 -0.06 -0.13 -0.04 1.46 1.27 1seiA1 LYS 76 HG3 0.03 -0.02 -0.18 -0.04 1.46 1.24 1seiA1 LYS 76 HD2 -0.00 -0.01 -0.08 -0.04 1.69 1.56 1seiA1 LYS 76 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.50 1seiA1 LYS 76 HE2 -0.01 0.08 -0.09 -0.04 2.99 2.93 1seiA1 LYS 76 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1seiA1 ARG 77 H -0.00 0.13 0.15 -0.55 8.46 8.19 1seiA1 ARG 77 HA 0.00 0.19 0.78 -0.75 4.34 4.55 1seiA1 ARG 77 HB2 -0.01 -0.06 0.02 -0.04 1.90 1.81 1seiA1 ARG 77 HB3 -0.00 -0.04 0.16 -0.04 1.80 1.88 1seiA1 ARG 77 HG2 0.00 0.15 -0.16 -0.04 1.67 1.62 1seiA1 ARG 77 HG3 -0.00 -0.07 -0.02 -0.04 1.67 1.54 1seiA1 ARG 77 HD2 -0.00 -0.07 -0.06 -0.04 3.22 3.05 1seiA1 ARG 77 HD3 -0.00 0.15 -0.42 -0.04 3.22 2.91 1seiA1 ILE 78 H 0.01 0.55 -0.02 -0.55 8.25 8.24 1seiA1 ILE 78 HA 0.00 0.19 0.77 -0.75 4.18 4.39 1seiA1 ILE 78 HB 0.02 0.07 -0.08 -0.04 1.89 1.86 1seiA1 ILE 78 HG12 0.05 -0.03 -0.35 -0.04 1.49 1.12 1seiA1 ILE 78 HG13 0.07 -0.02 -0.34 -0.04 1.21 0.89 1seiA1 ILE 78 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1seiA1 ILE 78 HD13 0.02 0.01 -0.26 -0.04 0.88 0.61 1seiA1 SER 79 H 0.01 0.38 0.36 -0.55 8.46 8.66 1seiA1 SER 79 HA 0.01 0.28 0.63 -0.75 4.49 4.66 1seiA1 SER 79 HB2 0.02 0.26 0.29 -0.04 3.95 4.49 1seiA1 SER 79 HB3 0.02 -0.08 0.07 -0.04 3.93 3.90 1seiA1 LYS 80 H 0.01 0.58 0.14 -0.55 8.42 8.59 1seiA1 LYS 80 HA 0.00 -0.00 0.65 -0.75 4.32 4.22 1seiA1 LYS 80 HB2 0.00 -0.09 0.02 -0.04 1.87 1.76 1seiA1 LYS 80 HB3 0.00 0.12 -0.45 -0.04 1.79 1.41 1seiA1 LYS 80 HG2 0.00 0.03 -0.13 -0.04 1.46 1.33 1seiA1 LYS 80 HG3 -0.00 0.23 -0.48 -0.04 1.46 1.17 1seiA1 LYS 80 HD2 -0.00 -0.00 -0.10 -0.04 1.69 1.55 1seiA1 LYS 80 HD3 -0.00 -0.09 -0.08 -0.04 1.68 1.47 1seiA1 LYS 80 HE2 -0.00 0.06 -0.12 -0.04 2.99 2.89 1seiA1 LYS 80 HE3 -0.00 0.06 -0.02 -0.04 2.99 2.99 1seiA1 PRO 81 HA -0.00 -0.02 0.41 -0.51 4.44 4.32 1seiA1 PRO 81 HB2 -0.00 0.06 0.11 -0.04 2.28 2.41 1seiA1 PRO 81 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 1seiA1 PRO 81 HG2 -0.00 0.04 0.10 -0.04 2.03 2.13 1seiA1 PRO 81 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 1seiA1 PRO 81 HD2 -0.00 0.15 0.18 -0.04 3.68 3.96 1seiA1 PRO 81 HD3 0.00 0.04 0.20 -0.04 3.65 3.85 1seiA1 GLY 82 H -0.00 0.09 0.20 -0.55 8.43 8.17 1seiA1 GLY 82 HA2 -0.00 -0.01 0.38 -0.51 4.01 3.86 1seiA1 GLY 82 HA3 -0.00 0.14 0.42 -0.51 4.01 4.05 1seiA1 LEU 83 H 0.00 0.46 -0.42 -0.55 8.37 7.86 1seiA1 LEU 83 HA 0.00 0.10 0.50 -0.75 4.35 4.20 1seiA1 LEU 83 HB2 -0.00 0.08 -0.06 -0.04 1.64 1.62 1seiA1 LEU 83 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.58 1seiA1 LEU 83 HG -0.00 -0.03 -0.09 -0.04 1.64 1.49 1seiA1 LEU 83 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1seiA1 LEU 83 HD23 -0.01 0.03 0.02 -0.04 0.89 0.89 1seiA1 ARG 84 H 0.01 0.07 0.06 -0.55 8.46 8.05 1seiA1 ARG 84 HA 0.02 0.01 0.71 -0.75 4.34 4.32 1seiA1 ARG 84 HB2 0.02 0.01 0.08 -0.04 1.90 1.98 1seiA1 ARG 84 HB3 0.02 0.02 0.04 -0.04 1.80 1.84 1seiA1 ARG 84 HG2 0.01 -0.07 0.03 -0.04 1.67 1.59 1seiA1 ARG 84 HG3 0.00 0.01 0.05 -0.04 1.67 1.70 1seiA1 ARG 84 HD2 -0.00 -0.07 -0.05 -0.04 3.22 3.06 1seiA1 ARG 84 HD3 -0.00 0.04 -0.04 -0.04 3.22 3.18 1seiA1 VAL 85 H 0.04 0.16 0.18 -0.55 8.24 8.06 1seiA1 VAL 85 HA 0.03 0.20 0.82 -0.75 4.13 4.43 1seiA1 VAL 85 HB 0.01 -0.01 0.25 -0.04 2.12 2.33 1seiA1 VAL 85 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.88 1seiA1 VAL 85 HG23 0.00 0.06 -0.21 -0.04 0.95 0.76 1seiA1 TYR 86 H 0.11 0.29 0.08 -0.55 8.29 8.22 1seiA1 TYR 86 HA -0.01 0.23 1.07 -0.75 4.56 5.09 1seiA1 TYR 86 HB2 -0.01 -0.03 -0.10 -0.04 3.06 2.88 1seiA1 TYR 86 HB3 -0.01 -0.00 -0.01 -0.04 2.98 2.91 1seiA1 TYR 86 HD2 -0.01 -0.02 -0.29 -0.04 7.15 6.78 1seiA1 TYR 86 HE2 -0.01 -0.04 -0.13 -0.04 6.85 6.63 1seiA1 VAL 87 H -0.93 0.75 0.32 -0.55 8.24 7.84 1seiA1 VAL 87 HA -0.32 0.10 0.83 -0.75 4.13 3.98 1seiA1 VAL 87 HB -0.19 -0.07 -0.27 -0.04 2.12 1.55 1seiA1 VAL 87 HG13 -0.20 0.02 -0.15 -0.04 0.97 0.61 1seiA1 VAL 87 HG23 -0.14 0.02 -0.15 -0.04 0.95 0.63 1seiA1 LYS 88 H -0.31 0.16 0.11 -0.55 8.42 7.83 1seiA1 LYS 88 HA -0.18 0.11 0.69 -0.75 4.32 4.18 1seiA1 LYS 88 HB2 -0.35 0.03 0.08 -0.04 1.87 1.58 1seiA1 LYS 88 HB3 -0.06 -0.08 0.04 -0.04 1.79 1.66 1seiA1 LYS 88 HG2 0.13 0.02 0.06 -0.04 1.46 1.64 1seiA1 LYS 88 HG3 0.10 0.03 0.01 -0.04 1.46 1.55 1seiA1 LYS 88 HD2 0.21 0.02 0.01 -0.04 1.69 1.89 1seiA1 LYS 88 HD3 0.19 0.00 0.02 -0.04 1.68 1.85 1seiA1 LYS 88 HE2 0.15 0.01 -0.01 -0.04 2.99 3.09 1seiA1 LYS 88 HE3 0.13 0.03 -0.01 -0.04 2.99 3.11 1seiA1 ALA 89 H -0.02 0.15 0.09 -0.55 8.40 8.08 1seiA1 ALA 89 HA -0.06 0.25 -0.12 -0.75 4.34 3.66 1seiA1 ALA 89 HB3 0.02 0.00 -0.16 -0.04 1.41 1.23 1seiA1 HIS 90 H 0.04 -0.01 -0.25 -0.55 8.41 7.64 1seiA1 HIS 90 HA -0.01 0.19 0.44 -0.75 4.63 4.50 1seiA1 HIS 90 HB2 -0.01 0.05 0.07 -0.04 3.26 3.34 1seiA1 HIS 90 HB3 -0.00 -0.01 0.03 -0.04 3.20 3.17 1seiA1 HIS 90 HD2 0.00 -0.05 -0.02 -0.04 6.97 6.86 1seiA1 HIS 90 HE1 0.00 0.02 -0.07 -0.04 7.75 7.66 1seiA1 GLU 91 H -0.42 0.22 -0.46 -0.55 8.60 7.40 1seiA1 GLU 91 HA -0.10 0.29 0.87 -0.75 4.29 4.60 1seiA1 GLU 91 HB2 -0.15 0.02 0.11 -0.04 2.09 2.02 1seiA1 GLU 91 HB3 -0.27 -0.00 -0.05 -0.04 1.99 1.62 1seiA1 GLU 91 HG2 -0.63 -0.12 0.01 -0.04 2.34 1.56 1seiA1 GLU 91 HG3 -0.28 0.03 0.03 -0.04 2.34 2.07 1seiA1 VAL 92 H -0.11 0.29 -0.33 -0.55 8.24 7.54 1seiA1 VAL 92 HA -0.09 -0.04 0.35 -0.75 4.13 3.60 1seiA1 VAL 92 HB -0.04 0.07 0.03 -0.04 2.12 2.14 1seiA1 VAL 92 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.80 1seiA1 VAL 92 HG23 -0.09 0.05 -0.05 -0.04 0.95 0.82 1seiA1 PRO 93 HA -0.01 0.05 0.36 -0.51 4.44 4.33 1seiA1 PRO 93 HB2 0.03 -0.00 -0.20 -0.04 2.28 2.07 1seiA1 PRO 93 HB3 -0.00 0.06 0.04 -0.04 2.02 2.07 1seiA1 PRO 93 HG2 0.03 -0.08 0.03 -0.04 2.03 1.96 1seiA1 PRO 93 HG3 0.02 0.02 0.01 -0.04 2.03 2.04 1seiA1 PRO 93 HD2 -0.04 -0.01 0.16 -0.04 3.68 3.76 1seiA1 PRO 93 HD3 -0.04 0.19 0.18 -0.04 3.65 3.94 1seiA1 ARG 94 H 0.01 0.19 0.02 -0.55 8.46 8.13 1seiA1 ARG 94 HA 0.01 0.11 0.56 -0.75 4.34 4.27 1seiA1 ARG 94 HB2 0.01 -0.04 0.16 -0.04 1.90 2.00 1seiA1 ARG 94 HB3 0.01 0.02 0.04 -0.04 1.80 1.83 1seiA1 ARG 94 HG2 0.01 0.02 0.00 -0.04 1.67 1.66 1seiA1 ARG 94 HG3 0.00 0.13 -0.05 -0.04 1.67 1.71 1seiA1 ARG 94 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 1seiA1 ARG 94 HD3 0.01 0.06 -0.01 -0.04 3.22 3.24 1seiA1 VAL 95 H 0.03 0.20 -0.06 -0.55 8.24 7.86 1seiA1 VAL 95 HA 0.06 0.08 0.67 -0.75 4.13 4.18 1seiA1 VAL 95 HB 0.04 -0.05 0.09 -0.04 2.12 2.17 1seiA1 VAL 95 HG13 0.10 0.07 -0.30 -0.04 0.97 0.80 1seiA1 VAL 95 HG23 0.12 -0.02 -0.16 -0.04 0.95 0.85 1seiA1 LEU 96 H 0.04 0.13 0.08 -0.55 8.37 8.08 1seiA1 LEU 96 HA 0.02 0.05 0.39 -0.75 4.35 4.05 1seiA1 LEU 96 HB2 0.03 -0.02 0.03 -0.04 1.64 1.64 1seiA1 LEU 96 HB3 0.02 0.08 0.02 -0.04 1.64 1.72 1seiA1 LEU 96 HG 0.02 0.04 0.03 -0.04 1.64 1.68 1seiA1 LEU 96 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1seiA1 LEU 96 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 1seiA1 ASN 97 H 0.01 0.10 0.15 -0.55 8.53 8.25 1seiA1 ASN 97 HA 0.01 0.06 0.49 -0.75 4.76 4.57 1seiA1 ASN 97 HB2 0.01 0.02 0.15 -0.04 2.88 3.01 1seiA1 ASN 97 HB3 0.01 -0.01 0.18 -0.04 2.79 2.92 1seiA1 ASN 97 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 1seiA1 ASN 97 HD22 -0.00 -0.00 0.08 -0.04 7.74 7.77 1seiA1 GLY 98 H 0.02 0.14 0.23 -0.55 8.43 8.27 1seiA1 GLY 98 HA2 0.02 0.04 0.36 -0.51 4.01 3.93 1seiA1 GLY 98 HA3 0.02 0.18 0.71 -0.51 4.01 4.41 1seiA1 LEU 99 H 0.05 0.46 -0.13 -0.55 8.37 8.20 1seiA1 LEU 99 HA 0.09 0.23 0.93 -0.75 4.35 4.84 1seiA1 LEU 99 HB2 0.08 0.07 -0.02 -0.04 1.64 1.73 1seiA1 LEU 99 HB3 0.12 -0.05 0.13 -0.04 1.64 1.80 1seiA1 LEU 99 HG 0.05 0.03 -0.06 -0.04 1.64 1.62 1seiA1 LEU 99 HD13 0.04 -0.05 -0.39 -0.04 0.93 0.49 1seiA1 LEU 99 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.84 1seiA1 GLY 100 H 0.07 -0.01 -0.09 -0.55 8.43 7.86 1seiA1 GLY 100 HA2 0.03 0.06 0.41 -0.51 4.01 4.01 1seiA1 GLY 100 HA3 -0.11 0.21 0.89 -0.51 4.01 4.49 1seiA1 ILE 101 H -0.60 0.55 0.36 -0.55 8.25 8.00 1seiA1 ILE 101 HA -0.13 0.08 0.84 -0.75 4.18 4.22 1seiA1 ILE 101 HB -0.13 -0.01 0.07 -0.04 1.89 1.78 1seiA1 ILE 101 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 1seiA1 ILE 101 HG13 0.03 0.04 -0.71 -0.04 1.21 0.53 1seiA1 ILE 101 HG23 -0.05 -0.03 -0.08 -0.04 0.93 0.73 1seiA1 ILE 101 HD13 0.21 0.01 -0.05 -0.04 0.88 1.02 1seiA1 ALA 102 H -0.06 0.09 0.24 -0.55 8.40 8.12 1seiA1 ALA 102 HA 0.02 0.26 0.99 -0.75 4.34 4.86 1seiA1 ALA 102 HB3 0.15 0.01 0.10 -0.04 1.41 1.62 1seiA1 ILE 103 H -0.00 0.72 0.33 -0.55 8.25 8.74 1seiA1 ILE 103 HA -0.02 0.22 0.86 -0.75 4.18 4.48 1seiA1 ILE 103 HB -0.04 -0.06 0.08 -0.04 1.89 1.83 1seiA1 ILE 103 HG12 -0.05 0.02 -0.18 -0.04 1.49 1.24 1seiA1 ILE 103 HG13 -0.09 -0.03 -0.52 -0.04 1.21 0.53 1seiA1 ILE 103 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.66 1seiA1 ILE 103 HD13 -0.09 -0.00 -0.19 -0.04 0.88 0.56 1seiA1 LEU 104 H -0.01 0.72 0.26 -0.55 8.37 8.80 1seiA1 LEU 104 HA 0.00 0.03 1.16 -0.75 4.35 4.79 1seiA1 LEU 104 HB2 -0.01 0.05 -0.22 -0.04 1.64 1.42 1seiA1 LEU 104 HB3 -0.01 -0.03 -0.23 -0.04 1.64 1.34 1seiA1 LEU 104 HG -0.02 0.03 -0.26 -0.04 1.64 1.35 1seiA1 LEU 104 HD13 -0.06 0.01 -0.37 -0.04 0.93 0.47 1seiA1 LEU 104 HD23 -0.01 -0.01 -0.35 -0.04 0.89 0.48 1seiA1 SER 105 H 0.02 0.58 0.33 -0.55 8.46 8.84 1seiA1 SER 105 HA 0.01 0.08 0.76 -0.75 4.49 4.59 1seiA1 SER 105 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 1seiA1 SER 105 HB3 0.03 -0.04 0.22 -0.04 3.93 4.11 1seiA1 THR 106 H 0.01 0.60 0.14 -0.55 8.28 8.48 1seiA1 THR 106 HA 0.04 0.19 0.97 -0.75 4.39 4.83 1seiA1 THR 106 HB 0.02 0.06 0.13 -0.04 4.32 4.48 1seiA1 THR 106 HG23 -0.00 0.03 -0.33 -0.04 1.22 0.88 1seiA1 SER 107 H 0.03 0.23 0.16 -0.55 8.46 8.33 1seiA1 SER 107 HA 0.02 0.09 0.44 -0.75 4.49 4.28 1seiA1 SER 107 HB2 0.02 0.03 0.12 -0.04 3.95 4.08 1seiA1 SER 107 HB3 0.03 -0.00 0.12 -0.04 3.93 4.04 1seiA1 GLN 108 H 0.01 0.03 -0.52 -0.55 8.47 7.44 1seiA1 GLN 108 HA 0.01 0.20 0.82 -0.75 4.36 4.63 1seiA1 GLN 108 HB2 0.01 -0.01 -0.05 -0.04 2.15 2.06 1seiA1 GLN 108 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1seiA1 GLN 108 HG2 0.01 0.04 -0.05 -0.04 2.40 2.36 1seiA1 GLN 108 HG3 0.01 -0.13 -0.22 -0.04 2.39 2.01 1seiA1 GLN 108 HE21 0.01 0.30 -0.09 -0.04 6.97 7.14 1seiA1 GLN 108 HE22 0.01 -0.11 -0.09 -0.04 7.69 7.46 1seiA1 GLY 109 H 0.01 0.41 -0.32 -0.55 8.43 7.98 1seiA1 GLY 109 HA2 0.00 -0.02 0.26 -0.51 4.01 3.75 1seiA1 GLY 109 HA3 0.00 0.20 0.67 -0.51 4.01 4.37 1seiA1 VAL 110 H -0.00 0.10 0.15 -0.55 8.24 7.94 1seiA1 VAL 110 HA -0.00 0.30 0.81 -0.75 4.13 4.48 1seiA1 VAL 110 HB -0.01 -0.02 0.13 -0.04 2.12 2.17 1seiA1 VAL 110 HG13 -0.02 0.00 -0.20 -0.04 0.97 0.71 1seiA1 VAL 110 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.90 1seiA1 LEU 111 H -0.01 0.54 0.32 -0.55 8.37 8.68 1seiA1 LEU 111 HA -0.00 0.18 0.86 -0.75 4.35 4.63 1seiA1 LEU 111 HB2 -0.00 -0.01 -0.15 -0.04 1.64 1.43 1seiA1 LEU 111 HB3 -0.00 -0.09 -0.05 -0.04 1.64 1.47 1seiA1 LEU 111 HG 0.00 0.04 -0.75 -0.04 1.64 0.90 1seiA1 LEU 111 HD13 0.00 0.00 -0.29 -0.04 0.93 0.60 1seiA1 LEU 111 HD23 0.00 0.07 -0.17 -0.04 0.89 0.76 1seiA1 THR 112 H -0.00 0.12 0.16 -0.55 8.28 8.01 1seiA1 THR 112 HA -0.02 0.29 0.78 -0.75 4.39 4.69 1seiA1 THR 112 HB -0.01 0.03 0.20 -0.04 4.32 4.50 1seiA1 THR 112 HG23 -0.00 0.04 0.03 -0.04 1.22 1.24 1seiA1 ASP 113 H -0.01 0.46 0.32 -0.55 8.40 8.62 1seiA1 ASP 113 HA -0.01 0.06 0.33 -0.75 4.63 4.26 1seiA1 ASP 113 HB2 0.01 0.29 0.08 -0.04 2.71 3.05 1seiA1 ASP 113 HB3 0.02 -0.04 0.15 -0.04 2.70 2.79 1seiA1 LYS 114 H -0.00 0.06 -0.21 -0.55 8.42 7.71 1seiA1 LYS 114 HA 0.00 0.13 0.28 -0.75 4.32 3.98 1seiA1 LYS 114 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 1seiA1 LYS 114 HB3 0.00 0.06 0.06 -0.04 1.79 1.87 1seiA1 LYS 114 HG2 0.00 0.08 0.04 -0.04 1.46 1.54 1seiA1 LYS 114 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 1seiA1 LYS 114 HD2 -0.00 -0.20 0.13 -0.04 1.69 1.57 1seiA1 LYS 114 HD3 0.00 0.02 0.06 -0.04 1.68 1.72 1seiA1 LYS 114 HE2 0.01 -0.00 0.08 -0.04 2.99 3.03 1seiA1 LYS 114 HE3 0.01 0.05 0.05 -0.04 2.99 3.06 1seiA1 GLU 115 H -0.00 0.09 -0.20 -0.55 8.60 7.94 1seiA1 GLU 115 HA 0.00 0.09 0.47 -0.75 4.29 4.10 1seiA1 GLU 115 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.12 1seiA1 GLU 115 HB3 0.00 0.07 0.00 -0.04 1.99 2.02 1seiA1 GLU 115 HG2 0.00 0.08 0.02 -0.04 2.34 2.40 1seiA1 GLU 115 HG3 0.00 -0.09 0.05 -0.04 2.34 2.26 1seiA1 ALA 116 H -0.01 0.51 -0.22 -0.55 8.40 8.13 1seiA1 ALA 116 HA -0.00 0.00 0.38 -0.75 4.34 3.96 1seiA1 ALA 116 HB3 -0.02 0.07 -0.05 -0.04 1.41 1.38 1seiA1 ARG 117 H -0.00 0.42 -0.22 -0.55 8.46 8.10 1seiA1 ARG 117 HA -0.00 0.08 0.38 -0.75 4.34 4.04 1seiA1 ARG 117 HB2 0.00 0.07 0.14 -0.04 1.90 2.07 1seiA1 ARG 117 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.72 1seiA1 ARG 117 HG2 -0.01 0.03 -0.03 -0.04 1.67 1.62 1seiA1 ARG 117 HG3 -0.01 0.21 0.03 -0.04 1.67 1.86 1seiA1 ARG 117 HD2 0.00 0.00 -0.14 -0.04 3.22 3.04 1seiA1 ARG 117 HD3 0.00 -0.07 -0.05 -0.04 3.22 3.07 1seiA1 GLN 118 H 0.00 0.40 -0.09 -0.55 8.47 8.24 1seiA1 GLN 118 HA 0.00 0.02 0.44 -0.75 4.36 4.07 1seiA1 GLN 118 HB2 0.00 0.03 0.16 -0.04 2.15 2.30 1seiA1 GLN 118 HB3 0.00 0.06 0.20 -0.04 2.02 2.24 1seiA1 GLN 118 HG2 0.00 0.02 -0.13 -0.04 2.40 2.25 1seiA1 GLN 118 HG3 0.00 -0.03 0.05 -0.04 2.39 2.38 1seiA1 GLN 118 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1seiA1 GLN 118 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1seiA1 LYS 119 H 0.00 0.41 -0.37 -0.55 8.42 7.91 1seiA1 LYS 119 HA 0.00 0.13 0.71 -0.75 4.32 4.41 1seiA1 LYS 119 HB2 0.00 0.06 0.05 -0.04 1.87 1.95 1seiA1 LYS 119 HB3 0.00 -0.08 0.05 -0.04 1.79 1.72 1seiA1 LYS 119 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.38 1seiA1 LYS 119 HG3 0.00 0.03 -0.04 -0.04 1.46 1.41 1seiA1 LYS 119 HD2 0.00 -0.03 -0.09 -0.04 1.69 1.53 1seiA1 LYS 119 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1seiA1 LYS 119 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1seiA1 LYS 119 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 1seiA1 GLY 120 H 0.00 0.31 -0.38 -0.55 8.43 7.82 1seiA1 GLY 120 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 1seiA1 GLY 120 HA3 0.01 0.01 0.44 -0.51 4.01 3.97 1seiA1 THR 121 H -0.00 0.64 0.13 -0.55 8.28 8.50 1seiA1 THR 121 HA 0.01 0.09 0.96 -0.75 4.39 4.70 1seiA1 THR 121 HB 0.01 0.09 -0.22 -0.04 4.32 4.16 1seiA1 THR 121 HG23 -0.00 -0.00 -0.09 -0.04 1.22 1.09 1seiA1 GLY 122 H 0.00 0.05 0.14 -0.55 8.43 8.07 1seiA1 GLY 122 HA2 -0.11 0.24 0.53 -0.51 4.01 4.16 1seiA1 GLY 122 HA3 -0.14 -0.08 0.25 -0.51 4.01 3.54 1seiA1 GLY 123 H -0.41 0.70 0.35 -0.55 8.43 8.52 1seiA1 GLY 123 HA2 0.16 -0.02 0.38 -0.51 4.01 4.02 1seiA1 GLY 123 HA3 0.01 0.19 0.56 -0.51 4.01 4.26 1seiA1 GLU 124 H 0.08 0.54 0.34 -0.55 8.60 9.02 1seiA1 GLU 124 HA 0.11 0.24 1.06 -0.75 4.29 4.95 1seiA1 GLU 124 HB2 0.14 -0.02 0.10 -0.04 2.09 2.28 1seiA1 GLU 124 HB3 0.06 -0.07 0.18 -0.04 1.99 2.12 1seiA1 GLU 124 HG2 0.05 0.04 -0.06 -0.04 2.34 2.33 1seiA1 GLU 124 HG3 0.10 0.02 0.00 -0.04 2.34 2.42 1seiA1 ILE 125 H 0.02 0.59 0.28 -0.55 8.25 8.59 1seiA1 ILE 125 HA 0.01 0.11 0.81 -0.75 4.18 4.35 1seiA1 ILE 125 HB 0.01 -0.02 0.18 -0.04 1.89 2.02 1seiA1 ILE 125 HG12 -0.02 -0.01 -0.18 -0.04 1.49 1.24 1seiA1 ILE 125 HG13 -0.04 0.01 -0.12 -0.04 1.21 1.02 1seiA1 ILE 125 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.86 1seiA1 ILE 125 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 1seiA1 ILE 126 H 0.01 0.46 0.44 -0.55 8.25 8.61 1seiA1 ILE 126 HA 0.01 0.10 0.98 -0.75 4.18 4.52 1seiA1 ILE 126 HB 0.00 -0.03 0.05 -0.04 1.89 1.87 1seiA1 ILE 126 HG12 0.00 0.01 -0.14 -0.04 1.49 1.33 1seiA1 ILE 126 HG13 -0.01 0.04 -0.13 -0.04 1.21 1.08 1seiA1 ILE 126 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 1seiA1 ILE 126 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 1seiA1 ALA 127 H 0.02 0.44 0.31 -0.55 8.40 8.62 1seiA1 ALA 127 HA 0.02 0.26 0.91 -0.75 4.34 4.79 1seiA1 ALA 127 HB3 -0.03 -0.00 -0.11 -0.04 1.41 1.23 1seiA1 TYR 128 H 0.05 0.56 0.33 -0.55 8.29 8.69 1seiA1 TYR 128 HA -0.06 0.28 0.98 -0.75 4.56 5.01 1seiA1 TYR 128 HB2 -0.04 -0.04 -0.17 -0.04 3.06 2.78 1seiA1 TYR 128 HB3 -0.04 -0.03 0.00 -0.04 2.98 2.86 1seiA1 TYR 128 HD2 -0.03 -0.08 -0.14 -0.04 7.15 6.85 1seiA1 TYR 128 HE2 -0.01 -0.00 -0.15 -0.04 6.85 6.65 1seiA1 VAL 129 H -0.65 0.54 0.35 -0.55 8.24 7.92 1seiA1 VAL 129 HA -0.23 0.29 1.07 -0.75 4.13 4.51 1seiA1 VAL 129 HB -0.67 -0.02 0.05 -0.04 2.12 1.44 1seiA1 VAL 129 HG13 -0.99 0.01 0.02 -0.04 0.97 -0.03 1seiA1 VAL 129 HG23 -0.28 -0.01 -0.22 -0.04 0.95 0.39 1seiA1 ILE 130 H -0.16 0.54 0.25 -0.55 8.25 8.32 1seiA1 ILE 130 HA 0.07 0.14 0.57 -0.75 4.18 4.20 1seiA1 ILE 130 HB 0.16 0.07 -0.30 -0.04 1.89 1.78 1seiA1 ILE 130 HG12 0.10 0.00 -0.02 -0.04 1.49 1.53 1seiA1 ILE 130 HG13 0.11 -0.03 -0.21 -0.04 1.21 1.05 1seiA1 ILE 130 HG23 0.08 -0.00 -0.08 -0.04 0.93 0.88 1seiA1 ILE 130 HD13 0.12 0.05 -0.07 -0.04 0.88 0.95