============================================================================= 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 80.081 33.205 4.968 -99.200 -91.000 PHE 44 1.000 61.987 37.087 2.146 -99.200 -91.000 TYR 48 0.840 65.111 23.493 -0.369 -99.200 -91.000 TYR 50 0.840 68.564 14.938 2.643 -99.200 -91.000 PHE 62 1.000 73.435 26.233 -3.073 -99.200 -91.000 TYR 65 0.840 74.374 37.758 -0.233 -99.200 -91.000 TYR 86 0.840 46.396 28.532 18.229 -99.200 -91.000 HIS 90 0.900 39.116 35.256 15.062 -99.200 -91.000 TYR 128 0.840 56.985 39.515 9.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1seiB1 VAL 1 HA 0.00 -0.06 0.13 -0.75 4.13 3.45 1seiB1 VAL 1 HB -0.00 -0.08 0.03 -0.04 2.12 2.03 1seiB1 VAL 1 HG13 0.00 -0.00 0.00 -0.04 0.97 0.93 1seiB1 VAL 1 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 1seiB1 MET 2 H -0.00 0.21 0.10 -0.55 8.47 8.23 1seiB1 MET 2 HA 0.00 0.16 0.66 -0.75 4.52 4.59 1seiB1 MET 2 HB2 -0.00 -0.04 0.12 -0.04 2.15 2.19 1seiB1 MET 2 HB3 -0.00 -0.08 0.09 -0.04 2.03 2.00 1seiB1 MET 2 HG2 0.00 0.26 0.02 -0.04 2.63 2.87 1seiB1 MET 2 HG3 -0.00 -0.01 -0.17 -0.04 2.56 2.34 1seiB1 MET 2 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 1seiB1 THR 3 H 0.00 0.24 0.09 -0.55 8.28 8.06 1seiB1 THR 3 HA -0.00 0.09 0.65 -0.75 4.39 4.38 1seiB1 THR 3 HB -0.00 0.00 0.13 -0.04 4.32 4.41 1seiB1 THR 3 HG23 0.00 0.05 0.06 -0.04 1.22 1.29 1seiB1 ASP 4 H -0.00 0.11 -0.19 -0.55 8.40 7.77 1seiB1 ASP 4 HA -0.00 0.13 0.53 -0.75 4.63 4.53 1seiB1 ASP 4 HB2 -0.00 0.02 0.12 -0.04 2.71 2.81 1seiB1 ASP 4 HB3 -0.00 0.04 0.02 -0.04 2.70 2.72 1seiB1 PRO 5 HA -0.00 0.10 0.42 -0.51 4.44 4.45 1seiB1 PRO 5 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.23 1seiB1 PRO 5 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 1seiB1 PRO 5 HG2 -0.00 0.06 0.07 -0.04 2.03 2.11 1seiB1 PRO 5 HG3 -0.00 0.07 0.06 -0.04 2.03 2.11 1seiB1 PRO 5 HD2 -0.00 0.43 -0.00 -0.04 3.68 4.06 1seiB1 PRO 5 HD3 -0.00 0.03 0.09 -0.04 3.65 3.73 1seiB1 ILE 6 H -0.01 0.15 -0.53 -0.55 8.25 7.32 1seiB1 ILE 6 HA -0.02 0.02 0.41 -0.75 4.18 3.85 1seiB1 ILE 6 HB -0.01 0.18 0.12 -0.04 1.89 2.14 1seiB1 ILE 6 HG12 -0.01 0.15 0.09 -0.04 1.49 1.68 1seiB1 ILE 6 HG13 -0.01 0.01 -0.06 -0.04 1.21 1.10 1seiB1 ILE 6 HG23 -0.02 -0.00 -0.11 -0.04 0.93 0.75 1seiB1 ILE 6 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 1seiB1 ALA 7 H -0.01 0.62 -0.02 -0.55 8.40 8.45 1seiB1 ALA 7 HA -0.01 -0.00 0.46 -0.75 4.34 4.03 1seiB1 ALA 7 HB3 -0.01 0.04 0.16 -0.04 1.41 1.57 1seiB1 ASP 8 H -0.01 0.46 -0.23 -0.55 8.40 8.07 1seiB1 ASP 8 HA -0.00 0.03 0.39 -0.75 4.63 4.29 1seiB1 ASP 8 HB2 -0.01 0.13 0.21 -0.04 2.71 3.00 1seiB1 ASP 8 HB3 -0.00 -0.02 0.02 -0.04 2.70 2.66 1seiB1 MET 9 H -0.01 0.52 -0.09 -0.55 8.47 8.35 1seiB1 MET 9 HA -0.01 0.02 0.38 -0.75 4.52 4.16 1seiB1 MET 9 HB2 -0.02 0.02 0.11 -0.04 2.15 2.22 1seiB1 MET 9 HB3 -0.02 0.09 0.14 -0.04 2.03 2.20 1seiB1 MET 9 HG2 -0.03 0.00 -0.30 -0.04 2.63 2.26 1seiB1 MET 9 HG3 -0.03 -0.01 -0.03 -0.04 2.56 2.45 1seiB1 MET 9 HE3 -0.07 0.02 -0.10 -0.04 2.10 1.91 1seiB1 LEU 10 H -0.02 0.55 -0.23 -0.55 8.37 8.12 1seiB1 LEU 10 HA -0.03 0.00 0.36 -0.75 4.35 3.93 1seiB1 LEU 10 HB2 -0.02 0.15 0.12 -0.04 1.64 1.85 1seiB1 LEU 10 HB3 -0.02 0.01 -0.16 -0.04 1.64 1.43 1seiB1 LEU 10 HG -0.04 -0.06 -0.16 -0.04 1.64 1.34 1seiB1 LEU 10 HD13 -0.05 -0.00 -0.11 -0.04 0.93 0.73 1seiB1 LEU 10 HD23 -0.02 -0.01 -0.25 -0.04 0.89 0.56 1seiB1 THR 11 H -0.01 0.64 -0.13 -0.55 8.28 8.24 1seiB1 THR 11 HA -0.01 0.03 0.47 -0.75 4.39 4.13 1seiB1 THR 11 HB -0.00 0.10 0.19 -0.04 4.32 4.57 1seiB1 THR 11 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 1seiB1 ALA 12 H -0.00 0.54 -0.15 -0.55 8.40 8.23 1seiB1 ALA 12 HA 0.01 0.01 0.42 -0.75 4.34 4.02 1seiB1 ALA 12 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1seiB1 ILE 13 H -0.01 0.53 -0.15 -0.55 8.25 8.07 1seiB1 ILE 13 HA 0.01 0.01 0.33 -0.75 4.18 3.78 1seiB1 ILE 13 HB -0.03 0.07 0.07 -0.04 1.89 1.97 1seiB1 ILE 13 HG12 -0.01 -0.05 -0.07 -0.04 1.49 1.31 1seiB1 ILE 13 HG13 -0.02 0.24 0.04 -0.04 1.21 1.42 1seiB1 ILE 13 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.69 1seiB1 ILE 13 HD13 -0.04 -0.03 -0.14 -0.04 0.88 0.63 1seiB1 ARG 14 H -0.01 0.54 -0.28 -0.55 8.46 8.15 1seiB1 ARG 14 HA -0.01 -0.00 0.34 -0.75 4.34 3.92 1seiB1 ARG 14 HB2 -0.01 0.08 0.16 -0.04 1.90 2.08 1seiB1 ARG 14 HB3 -0.01 0.14 0.26 -0.04 1.80 2.16 1seiB1 ARG 14 HG2 -0.00 -0.01 -0.11 -0.04 1.67 1.51 1seiB1 ARG 14 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.62 1seiB1 ARG 14 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 1seiB1 ARG 14 HD3 -0.01 -0.02 0.08 -0.04 3.22 3.23 1seiB1 ASN 15 H 0.00 0.69 0.01 -0.55 8.53 8.69 1seiB1 ASN 15 HA -0.01 -0.01 0.43 -0.75 4.76 4.42 1seiB1 ASN 15 HB2 0.01 0.09 0.19 -0.04 2.88 3.14 1seiB1 ASN 15 HB3 0.00 -0.05 0.05 -0.04 2.79 2.75 1seiB1 ASN 15 HD21 0.00 -0.06 -0.02 -0.04 7.03 6.92 1seiB1 ASN 15 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 1seiB1 ALA 16 H 0.02 0.61 -0.18 -0.55 8.40 8.31 1seiB1 ALA 16 HA -0.07 -0.03 0.34 -0.75 4.34 3.83 1seiB1 ALA 16 HB3 0.12 0.01 0.04 -0.04 1.41 1.54 1seiB1 ASN 17 H 0.03 0.54 -0.25 -0.55 8.53 8.30 1seiB1 ASN 17 HA 0.19 0.01 0.45 -0.75 4.76 4.65 1seiB1 ASN 17 HB2 0.02 0.01 0.11 -0.04 2.88 2.98 1seiB1 ASN 17 HB3 0.03 0.15 0.17 -0.04 2.79 3.10 1seiB1 ASN 17 HD21 0.04 0.28 0.05 -0.04 7.03 7.37 1seiB1 ASN 17 HD22 0.03 -0.03 -0.07 -0.04 7.74 7.63 1seiB1 MET 18 H 0.00 0.45 -0.12 -0.55 8.47 8.26 1seiB1 MET 18 HA 0.02 0.02 0.41 -0.75 4.52 4.21 1seiB1 MET 18 HB2 -0.03 0.18 0.25 -0.04 2.15 2.52 1seiB1 MET 18 HB3 -0.02 -0.06 0.02 -0.04 2.03 1.93 1seiB1 MET 18 HG2 0.00 -0.03 0.06 -0.04 2.63 2.62 1seiB1 MET 18 HG3 0.00 0.13 0.03 -0.04 2.56 2.68 1seiB1 MET 18 HE3 -0.00 -0.02 -0.08 -0.04 2.10 1.95 1seiB1 VAL 19 H -0.13 0.37 -0.07 -0.55 8.24 7.87 1seiB1 VAL 19 HA -0.09 0.11 0.58 -0.75 4.13 3.98 1seiB1 VAL 19 HB -0.15 -0.04 0.16 -0.04 2.12 2.05 1seiB1 VAL 19 HG13 -0.07 -0.01 0.01 -0.04 0.97 0.86 1seiB1 VAL 19 HG23 -0.62 0.04 -0.01 -0.04 0.95 0.32 1seiB1 ARG 20 H -0.04 0.31 -0.82 -0.55 8.46 7.37 1seiB1 ARG 20 HA 0.03 0.11 0.30 -0.75 4.34 4.03 1seiB1 ARG 20 HB2 -0.18 0.02 -0.09 -0.04 1.90 1.61 1seiB1 ARG 20 HB3 -0.54 -0.08 0.17 -0.04 1.80 1.31 1seiB1 ARG 20 HG2 -0.30 0.01 0.05 -0.04 1.67 1.40 1seiB1 ARG 20 HG3 -0.09 0.11 -0.03 -0.04 1.67 1.61 1seiB1 ARG 20 HD2 -0.21 -0.08 0.02 -0.04 3.22 2.91 1seiB1 ARG 20 HD3 -0.29 0.09 0.05 -0.04 3.22 3.02 1seiB1 HIS 21 H 0.01 0.54 0.02 -0.55 8.41 8.43 1seiB1 HIS 21 HA 0.04 0.04 0.51 -0.75 4.63 4.47 1seiB1 HIS 21 HB2 0.08 -0.01 0.08 -0.04 3.26 3.37 1seiB1 HIS 21 HB3 0.06 0.00 0.12 -0.04 3.20 3.33 1seiB1 HIS 21 HD2 0.02 -0.05 0.05 -0.04 6.97 6.95 1seiB1 HIS 21 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 1seiB1 GLU 22 H 0.15 0.09 0.21 -0.55 8.60 8.50 1seiB1 GLU 22 HA 0.29 0.17 0.47 -0.75 4.29 4.47 1seiB1 GLU 22 HB2 0.14 -0.05 0.03 -0.04 2.09 2.17 1seiB1 GLU 22 HB3 0.18 0.01 0.08 -0.04 1.99 2.22 1seiB1 GLU 22 HG2 0.10 0.01 0.12 -0.04 2.34 2.53 1seiB1 GLU 22 HG3 0.08 -0.04 0.05 -0.04 2.34 2.39 1seiB1 LYS 23 H 0.11 0.15 0.01 -0.55 8.42 8.13 1seiB1 LYS 23 HA -0.00 0.26 0.79 -0.75 4.32 4.62 1seiB1 LYS 23 HB2 -0.37 0.03 0.01 -0.04 1.87 1.51 1seiB1 LYS 23 HB3 0.10 0.01 -0.26 -0.04 1.79 1.60 1seiB1 LYS 23 HG2 0.01 -0.08 -0.11 -0.04 1.46 1.24 1seiB1 LYS 23 HG3 -0.07 0.01 -0.45 -0.04 1.46 0.90 1seiB1 LYS 23 HD2 -0.13 0.00 -0.15 -0.04 1.69 1.37 1seiB1 LYS 23 HD3 0.10 0.00 -0.13 -0.04 1.68 1.61 1seiB1 LYS 23 HE2 -0.00 -0.01 -0.11 -0.04 2.99 2.83 1seiB1 LYS 23 HE3 -0.01 -0.00 -0.10 -0.04 2.99 2.83 1seiB1 LEU 24 H -0.15 0.57 0.36 -0.55 8.37 8.61 1seiB1 LEU 24 HA -0.04 0.07 0.48 -0.75 4.35 4.11 1seiB1 LEU 24 HB2 0.01 -0.00 0.11 -0.04 1.64 1.72 1seiB1 LEU 24 HB3 0.05 0.13 -0.17 -0.04 1.64 1.61 1seiB1 LEU 24 HG -0.04 -0.09 -0.26 -0.04 1.64 1.21 1seiB1 LEU 24 HD13 0.00 0.03 -0.27 -0.04 0.93 0.65 1seiB1 LEU 24 HD23 0.01 0.04 -0.20 -0.04 0.89 0.70 1seiB1 GLU 25 H -0.04 0.25 0.19 -0.55 8.60 8.46 1seiB1 GLU 25 HA -0.06 0.35 1.03 -0.75 4.29 4.85 1seiB1 GLU 25 HB2 -0.04 -0.01 0.00 -0.04 2.09 2.00 1seiB1 GLU 25 HB3 -0.05 -0.01 -0.07 -0.04 1.99 1.83 1seiB1 GLU 25 HG2 -0.09 0.03 -0.14 -0.04 2.34 2.10 1seiB1 GLU 25 HG3 -0.08 -0.12 -0.52 -0.04 2.34 1.58 1seiB1 VAL 26 H -0.02 0.49 0.30 -0.55 8.24 8.46 1seiB1 VAL 26 HA -0.01 0.16 0.71 -0.75 4.13 4.23 1seiB1 VAL 26 HB -0.01 0.03 -0.20 -0.04 2.12 1.90 1seiB1 VAL 26 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.86 1seiB1 VAL 26 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 1seiB1 PRO 27 HA 0.01 0.15 0.62 -0.51 4.44 4.71 1seiB1 PRO 27 HB2 0.01 -0.03 0.09 -0.04 2.28 2.31 1seiB1 PRO 27 HB3 0.01 0.06 0.13 -0.04 2.02 2.19 1seiB1 PRO 27 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 1seiB1 PRO 27 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 1seiB1 PRO 27 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 1seiB1 PRO 27 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94 1seiB1 ALA 28 H 0.06 0.66 0.29 -0.55 8.40 8.86 1seiB1 ALA 28 HA 0.06 0.07 0.44 -0.75 4.34 4.15 1seiB1 ALA 28 HB3 0.22 -0.03 -0.15 -0.04 1.41 1.41 1seiB1 SER 29 H 0.04 0.34 0.22 -0.55 8.46 8.50 1seiB1 SER 29 HA 0.02 0.15 0.33 -0.75 4.49 4.23 1seiB1 SER 29 HB2 0.00 0.02 0.18 -0.04 3.95 4.12 1seiB1 SER 29 HB3 0.01 0.27 -0.10 -0.04 3.93 4.07 1seiB1 LYS 30 H -0.01 0.24 0.15 -0.55 8.42 8.24 1seiB1 LYS 30 HA -0.02 0.14 0.48 -0.75 4.32 4.17 1seiB1 LYS 30 HB2 -0.02 0.07 0.14 -0.04 1.87 2.02 1seiB1 LYS 30 HB3 -0.01 -0.02 0.15 -0.04 1.79 1.87 1seiB1 LYS 30 HG2 -0.01 -0.03 -0.17 -0.04 1.46 1.21 1seiB1 LYS 30 HG3 -0.02 0.04 0.04 -0.04 1.46 1.48 1seiB1 LYS 30 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 1seiB1 LYS 30 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.63 1seiB1 LYS 30 HE2 -0.01 0.06 -0.01 -0.04 2.99 2.99 1seiB1 LYS 30 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1seiB1 ILE 31 H -0.01 0.14 -0.02 -0.55 8.25 7.81 1seiB1 ILE 31 HA -0.02 0.11 0.41 -0.75 4.18 3.93 1seiB1 ILE 31 HB -0.01 0.07 0.09 -0.04 1.89 1.99 1seiB1 ILE 31 HG12 -0.02 0.03 -0.14 -0.04 1.49 1.32 1seiB1 ILE 31 HG13 -0.02 -0.05 -0.04 -0.04 1.21 1.06 1seiB1 ILE 31 HG23 -0.01 0.00 -0.02 -0.04 0.93 0.87 1seiB1 ILE 31 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.82 1seiB1 LYS 32 H -0.02 0.07 -0.36 -0.55 8.42 7.55 1seiB1 LYS 32 HA -0.05 0.08 0.37 -0.75 4.32 3.98 1seiB1 LYS 32 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 1seiB1 LYS 32 HB3 -0.03 0.07 -0.04 -0.04 1.79 1.74 1seiB1 LYS 32 HG2 -0.02 0.01 -0.06 -0.04 1.46 1.35 1seiB1 LYS 32 HG3 -0.01 -0.12 -0.08 -0.04 1.46 1.20 1seiB1 LYS 32 HD2 0.00 0.15 -0.06 -0.04 1.69 1.74 1seiB1 LYS 32 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.59 1seiB1 LYS 32 HE2 -0.01 0.02 -0.10 -0.04 2.99 2.86 1seiB1 LYS 32 HE3 -0.00 -0.12 -0.10 -0.04 2.99 2.72 1seiB1 ARG 33 H -0.04 0.40 -0.27 -0.55 8.46 8.00 1seiB1 ARG 33 HA -0.17 0.04 0.39 -0.75 4.34 3.84 1seiB1 ARG 33 HB2 0.00 -0.00 0.12 -0.04 1.90 1.98 1seiB1 ARG 33 HB3 -0.02 0.15 0.19 -0.04 1.80 2.07 1seiB1 ARG 33 HG2 0.02 0.02 -0.16 -0.04 1.67 1.51 1seiB1 ARG 33 HG3 0.06 -0.03 0.00 -0.04 1.67 1.66 1seiB1 ARG 33 HD2 0.04 -0.04 -0.04 -0.04 3.22 3.14 1seiB1 ARG 33 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 1seiB1 GLU 34 H -0.05 0.44 -0.12 -0.55 8.60 8.32 1seiB1 GLU 34 HA -0.04 0.05 0.44 -0.75 4.29 3.99 1seiB1 GLU 34 HB2 -0.03 0.06 0.17 -0.04 2.09 2.24 1seiB1 GLU 34 HB3 -0.02 0.01 0.05 -0.04 1.99 1.99 1seiB1 GLU 34 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 1seiB1 GLU 34 HG3 -0.02 0.21 0.03 -0.04 2.34 2.52 1seiB1 ILE 35 H -0.07 0.54 -0.19 -0.55 8.25 7.98 1seiB1 ILE 35 HA -0.06 0.02 0.42 -0.75 4.18 3.81 1seiB1 ILE 35 HB -0.07 0.09 0.10 -0.04 1.89 1.96 1seiB1 ILE 35 HG12 -0.04 -0.04 -0.07 -0.04 1.49 1.29 1seiB1 ILE 35 HG13 -0.04 0.11 0.01 -0.04 1.21 1.24 1seiB1 ILE 35 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.62 1seiB1 ILE 35 HD13 -0.03 -0.03 -0.12 -0.04 0.88 0.66 1seiB1 ALA 36 H -0.20 0.53 -0.19 -0.55 8.40 7.99 1seiB1 ALA 36 HA -0.16 0.01 0.35 -0.75 4.34 3.79 1seiB1 ALA 36 HB3 -0.60 0.03 -0.00 -0.04 1.41 0.80 1seiB1 GLU 37 H -0.25 0.52 -0.23 -0.55 8.60 8.10 1seiB1 GLU 37 HA 0.12 0.04 0.41 -0.75 4.29 4.11 1seiB1 GLU 37 HB2 -0.04 0.11 0.17 -0.04 2.09 2.29 1seiB1 GLU 37 HB3 0.03 -0.01 -0.09 -0.04 1.99 1.88 1seiB1 GLU 37 HG2 0.18 0.00 0.00 -0.04 2.34 2.49 1seiB1 GLU 37 HG3 0.09 -0.03 -0.01 -0.04 2.34 2.36 1seiB1 ILE 38 H -0.04 0.43 -0.26 -0.55 8.25 7.84 1seiB1 ILE 38 HA 0.02 0.04 0.46 -0.75 4.18 3.95 1seiB1 ILE 38 HB -0.02 0.14 0.12 -0.04 1.89 2.08 1seiB1 ILE 38 HG12 0.00 -0.07 -0.03 -0.04 1.49 1.34 1seiB1 ILE 38 HG13 -0.01 0.10 0.00 -0.04 1.21 1.26 1seiB1 ILE 38 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.66 1seiB1 ILE 38 HD13 -0.02 -0.00 -0.26 -0.04 0.88 0.56 1seiB1 LEU 39 H -0.01 0.60 -0.09 -0.55 8.37 8.33 1seiB1 LEU 39 HA 0.19 0.01 0.26 -0.75 4.35 4.05 1seiB1 LEU 39 HB2 -0.00 0.09 0.07 -0.04 1.64 1.76 1seiB1 LEU 39 HB3 0.08 -0.02 -0.20 -0.04 1.64 1.46 1seiB1 LEU 39 HG -0.04 0.00 -0.13 -0.04 1.64 1.44 1seiB1 LEU 39 HD13 -0.10 0.01 -0.09 -0.04 0.93 0.71 1seiB1 LEU 39 HD23 -0.06 0.01 -0.20 -0.04 0.89 0.60 1seiB1 LYS 40 H 0.07 0.49 -0.44 -0.55 8.42 7.99 1seiB1 LYS 40 HA 0.10 0.12 0.35 -0.75 4.32 4.13 1seiB1 LYS 40 HB2 0.23 -0.04 -0.06 -0.04 1.87 1.96 1seiB1 LYS 40 HB3 0.17 0.08 0.13 -0.04 1.79 2.13 1seiB1 LYS 40 HG2 0.10 0.01 -0.27 -0.04 1.46 1.26 1seiB1 LYS 40 HG3 0.12 0.12 -0.15 -0.04 1.46 1.51 1seiB1 LYS 40 HD2 0.27 -0.14 -0.06 -0.04 1.69 1.73 1seiB1 LYS 40 HD3 0.34 -0.02 -0.03 -0.04 1.68 1.92 1seiB1 LYS 40 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.90 1seiB1 LYS 40 HE3 0.06 -0.00 -0.02 -0.04 2.99 2.99 1seiB1 ARG 41 H 0.07 0.57 -0.08 -0.55 8.46 8.46 1seiB1 ARG 41 HA 0.03 0.03 0.41 -0.75 4.34 4.05 1seiB1 ARG 41 HB2 0.05 0.23 0.21 -0.04 1.90 2.34 1seiB1 ARG 41 HB3 0.03 -0.02 0.13 -0.04 1.80 1.90 1seiB1 ARG 41 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 1seiB1 ARG 41 HG3 0.03 -0.02 0.07 -0.04 1.67 1.70 1seiB1 ARG 41 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.16 1seiB1 ARG 41 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 1seiB1 GLU 42 H 0.06 0.58 -0.28 -0.55 8.60 8.41 1seiB1 GLU 42 HA -0.04 0.09 0.57 -0.75 4.29 4.15 1seiB1 GLU 42 HB2 0.22 0.01 0.02 -0.04 2.09 2.29 1seiB1 GLU 42 HB3 0.03 -0.05 0.11 -0.04 1.99 2.04 1seiB1 GLU 42 HG2 0.05 0.18 0.03 -0.04 2.34 2.56 1seiB1 GLU 42 HG3 0.08 -0.13 -0.05 -0.04 2.34 2.19 1seiB1 GLY 43 H -0.03 0.42 -0.64 -0.55 8.43 7.63 1seiB1 GLY 43 HA2 -0.06 0.12 0.30 -0.51 4.01 3.86 1seiB1 GLY 43 HA3 -0.17 -0.01 0.39 -0.51 4.01 3.71 1seiB1 PHE 44 H 0.07 0.50 -0.13 -0.55 8.34 8.23 1seiB1 PHE 44 HA -0.04 0.15 0.57 -0.75 4.62 4.54 1seiB1 PHE 44 HB2 -0.03 -0.01 0.03 -0.04 3.15 3.10 1seiB1 PHE 44 HB3 -0.04 -0.10 -0.11 -0.04 3.06 2.77 1seiB1 PHE 44 HD2 -0.04 -0.01 -0.09 -0.04 7.28 7.10 1seiB1 PHE 44 HE2 -0.05 0.04 -0.04 -0.04 7.38 7.29 1seiB1 PHE 44 HZ -0.06 -0.03 -0.10 -0.04 7.32 7.09 1seiB1 ILE 45 H 0.11 0.30 -0.17 -0.55 8.25 7.94 1seiB1 ILE 45 HA 0.04 0.09 0.71 -0.75 4.18 4.27 1seiB1 ILE 45 HB 0.10 0.16 0.02 -0.04 1.89 2.12 1seiB1 ILE 45 HG12 0.10 -0.14 -0.48 -0.04 1.49 0.92 1seiB1 ILE 45 HG13 0.13 0.06 -0.47 -0.04 1.21 0.88 1seiB1 ILE 45 HG23 0.05 -0.04 -0.24 -0.04 0.93 0.66 1seiB1 ILE 45 HD13 0.13 0.06 -0.18 -0.04 0.88 0.84 1seiB1 ARG 46 H 0.09 0.57 0.12 -0.55 8.46 8.69 1seiB1 ARG 46 HA 0.04 0.11 0.60 -0.75 4.34 4.34 1seiB1 ARG 46 HB2 0.06 0.01 -0.08 -0.04 1.90 1.85 1seiB1 ARG 46 HB3 0.13 0.06 0.03 -0.04 1.80 1.97 1seiB1 ARG 46 HG2 -0.00 -0.06 -0.14 -0.04 1.67 1.43 1seiB1 ARG 46 HG3 0.01 -0.02 0.04 -0.04 1.67 1.67 1seiB1 ARG 46 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 1seiB1 ARG 46 HD3 0.03 0.03 0.02 -0.04 3.22 3.26 1seiB1 ASP 47 H 0.23 0.40 0.23 -0.55 8.40 8.71 1seiB1 ASP 47 HA 0.16 0.09 0.39 -0.75 4.63 4.52 1seiB1 ASP 47 HB2 0.03 0.12 -0.45 -0.04 2.71 2.37 1seiB1 ASP 47 HB3 0.18 -0.04 -0.08 -0.04 2.70 2.71 1seiB1 TYR 48 H -0.01 0.36 0.24 -0.55 8.29 8.33 1seiB1 TYR 48 HA 0.08 0.33 0.70 -0.75 4.56 4.92 1seiB1 TYR 48 HB2 0.02 -0.03 -0.03 -0.04 3.06 2.98 1seiB1 TYR 48 HB3 0.05 0.04 -0.17 -0.04 2.98 2.87 1seiB1 TYR 48 HD2 0.06 0.01 -0.27 -0.04 7.15 6.91 1seiB1 TYR 48 HE2 0.05 -0.01 -0.13 -0.04 6.85 6.72 1seiB1 GLU 49 H 0.14 0.42 0.31 -0.55 8.60 8.93 1seiB1 GLU 49 HA -0.06 0.10 0.56 -0.75 4.29 4.13 1seiB1 GLU 49 HB2 0.05 0.03 0.16 -0.04 2.09 2.29 1seiB1 GLU 49 HB3 0.12 0.08 -0.13 -0.04 1.99 2.01 1seiB1 GLU 49 HG2 0.13 0.01 -0.01 -0.04 2.34 2.44 1seiB1 GLU 49 HG3 0.05 -0.03 -0.28 -0.04 2.34 2.04 1seiB1 TYR 50 H 0.17 0.17 0.18 -0.55 8.29 8.27 1seiB1 TYR 50 HA 0.07 0.24 0.98 -0.75 4.56 5.09 1seiB1 TYR 50 HB2 0.09 -0.03 0.07 -0.04 3.06 3.15 1seiB1 TYR 50 HB3 0.04 -0.00 0.14 -0.04 2.98 3.12 1seiB1 TYR 50 HD2 0.04 -0.02 -0.11 -0.04 7.15 7.02 1seiB1 TYR 50 HE2 0.02 -0.05 -0.12 -0.04 6.85 6.66 1seiB1 ILE 51 H -0.54 0.77 0.45 -0.55 8.25 8.37 1seiB1 ILE 51 HA -0.22 0.14 0.80 -0.75 4.18 4.14 1seiB1 ILE 51 HB -0.11 0.00 -0.21 -0.04 1.89 1.53 1seiB1 ILE 51 HG12 -0.04 -0.00 -0.07 -0.04 1.49 1.33 1seiB1 ILE 51 HG13 -0.07 -0.03 0.08 -0.04 1.21 1.15 1seiB1 ILE 51 HG23 -0.12 -0.02 -0.25 -0.04 0.93 0.50 1seiB1 ILE 51 HD13 -0.01 0.06 -0.13 -0.04 0.88 0.77 1seiB1 GLU 52 H -0.16 0.23 0.15 -0.55 8.60 8.28 1seiB1 GLU 52 HA -0.18 0.34 0.90 -0.75 4.29 4.60 1seiB1 GLU 52 HB2 -0.06 0.00 0.02 -0.04 2.09 2.01 1seiB1 GLU 52 HB3 -0.03 -0.09 -0.14 -0.04 1.99 1.68 1seiB1 GLU 52 HG2 0.00 0.00 -0.47 -0.04 2.34 1.83 1seiB1 GLU 52 HG3 -0.13 0.01 -0.21 -0.04 2.34 1.96 1seiB1 ASP 53 H -0.06 0.79 0.17 -0.55 8.40 8.76 1seiB1 ASP 53 HA -0.03 0.13 0.88 -0.75 4.63 4.85 1seiB1 ASP 53 HB2 -0.05 0.01 -0.17 -0.04 2.71 2.46 1seiB1 ASP 53 HB3 -0.04 0.04 0.08 -0.04 2.70 2.75 1seiB1 ASN 54 H -0.01 0.21 0.11 -0.55 8.53 8.30 1seiB1 ASN 54 HA -0.01 0.06 0.32 -0.75 4.76 4.38 1seiB1 ASN 54 HB2 -0.01 0.18 -0.01 -0.04 2.88 3.00 1seiB1 ASN 54 HB3 -0.00 0.03 0.22 -0.04 2.79 2.99 1seiB1 ASN 54 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.96 1seiB1 ASN 54 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.66 1seiB1 LYS 55 H -0.01 0.04 -0.33 -0.55 8.42 7.57 1seiB1 LYS 55 HA 0.01 -0.02 0.13 -0.75 4.32 3.69 1seiB1 LYS 55 HB2 0.01 0.24 -0.12 -0.04 1.87 1.96 1seiB1 LYS 55 HB3 0.02 -0.01 0.17 -0.04 1.79 1.93 1seiB1 LYS 55 HG2 0.01 -0.04 -0.18 -0.04 1.46 1.20 1seiB1 LYS 55 HG3 0.01 0.03 -0.04 -0.04 1.46 1.41 1seiB1 LYS 55 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.58 1seiB1 LYS 55 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1seiB1 LYS 55 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1seiB1 LYS 55 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 1seiB1 GLN 56 H -0.01 0.40 -0.65 -0.55 8.47 7.66 1seiB1 GLN 56 HA 0.02 0.13 0.82 -0.75 4.36 4.57 1seiB1 GLN 56 HB2 -0.00 0.05 0.01 -0.04 2.15 2.18 1seiB1 GLN 56 HB3 -0.01 0.13 0.15 -0.04 2.02 2.25 1seiB1 GLN 56 HG2 0.00 0.05 -0.16 -0.04 2.40 2.26 1seiB1 GLN 56 HG3 0.01 -0.01 0.03 -0.04 2.39 2.37 1seiB1 GLN 56 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.82 1seiB1 GLN 56 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1seiB1 GLY 57 H 0.05 0.17 0.17 -0.55 8.43 8.28 1seiB1 GLY 57 HA2 -0.10 0.15 0.66 -0.51 4.01 4.21 1seiB1 GLY 57 HA3 0.20 -0.01 0.34 -0.51 4.01 4.03 1seiB1 ILE 58 H -0.33 0.86 0.49 -0.55 8.25 8.73 1seiB1 ILE 58 HA -0.01 0.10 1.04 -0.75 4.18 4.55 1seiB1 ILE 58 HB -0.12 -0.00 -0.06 -0.04 1.89 1.66 1seiB1 ILE 58 HG12 -0.03 0.01 -0.25 -0.04 1.49 1.18 1seiB1 ILE 58 HG13 -0.05 -0.02 -0.67 -0.04 1.21 0.44 1seiB1 ILE 58 HG23 -0.06 -0.02 -0.33 -0.04 0.93 0.48 1seiB1 ILE 58 HD13 -0.05 -0.01 -0.16 -0.04 0.88 0.62 1seiB1 LEU 59 H 0.01 0.75 0.29 -0.55 8.37 8.87 1seiB1 LEU 59 HA 0.10 0.27 1.04 -0.75 4.35 5.01 1seiB1 LEU 59 HB2 0.02 0.05 0.12 -0.04 1.64 1.79 1seiB1 LEU 59 HB3 0.06 0.02 -0.05 -0.04 1.64 1.63 1seiB1 LEU 59 HG 0.13 -0.11 -0.13 -0.04 1.64 1.49 1seiB1 LEU 59 HD13 -0.01 0.02 -0.19 -0.04 0.93 0.71 1seiB1 LEU 59 HD23 0.23 0.02 -0.09 -0.04 0.89 1.01 1seiB1 ARG 60 H 0.01 0.73 0.33 -0.55 8.46 8.98 1seiB1 ARG 60 HA -0.14 0.24 1.11 -0.75 4.34 4.80 1seiB1 ARG 60 HB2 -0.11 -0.04 -0.03 -0.04 1.90 1.69 1seiB1 ARG 60 HB3 -0.11 -0.04 0.14 -0.04 1.80 1.75 1seiB1 ARG 60 HG2 -0.98 -0.01 -0.37 -0.04 1.67 0.26 1seiB1 ARG 60 HG3 -0.34 0.07 -0.10 -0.04 1.67 1.26 1seiB1 ARG 60 HD2 0.04 -0.02 -0.11 -0.04 3.22 3.10 1seiB1 ARG 60 HD3 -0.09 0.01 -0.14 -0.04 3.22 2.96 1seiB1 ILE 61 H -0.17 0.67 0.32 -0.55 8.25 8.52 1seiB1 ILE 61 HA -0.06 0.16 0.94 -0.75 4.18 4.46 1seiB1 ILE 61 HB -0.06 -0.01 0.03 -0.04 1.89 1.82 1seiB1 ILE 61 HG12 0.01 0.02 -0.12 -0.04 1.49 1.36 1seiB1 ILE 61 HG13 -0.00 -0.12 -0.39 -0.04 1.21 0.65 1seiB1 ILE 61 HG23 0.02 0.01 -0.25 -0.04 0.93 0.66 1seiB1 ILE 61 HD13 -0.04 -0.00 -0.14 -0.04 0.88 0.66 1seiB1 PHE 62 H 0.10 0.64 0.30 -0.55 8.34 8.82 1seiB1 PHE 62 HA 0.06 0.25 1.03 -0.75 4.62 5.21 1seiB1 PHE 62 HB2 0.04 -0.16 0.19 -0.04 3.15 3.19 1seiB1 PHE 62 HB3 0.04 0.14 0.07 -0.04 3.06 3.28 1seiB1 PHE 62 HD2 0.04 0.03 -0.24 -0.04 7.28 7.07 1seiB1 PHE 62 HE2 0.01 -0.03 -0.17 -0.04 7.38 7.15 1seiB1 PHE 62 HZ 0.01 -0.04 -0.13 -0.04 7.32 7.12 1seiB1 LEU 63 H 0.14 0.34 0.02 -0.55 8.37 8.33 1seiB1 LEU 63 HA -0.00 -0.02 0.48 -0.75 4.35 4.05 1seiB1 LEU 63 HB2 0.15 0.24 -0.01 -0.04 1.64 1.97 1seiB1 LEU 63 HB3 -0.28 -0.00 0.03 -0.04 1.64 1.35 1seiB1 LEU 63 HG 0.07 -0.04 -0.24 -0.04 1.64 1.39 1seiB1 LEU 63 HD13 0.10 0.05 -0.18 -0.04 0.93 0.85 1seiB1 LEU 63 HD23 -0.00 -0.03 -0.15 -0.04 0.89 0.66 1seiB1 LYS 64 H -0.24 0.24 0.21 -0.55 8.42 8.07 1seiB1 LYS 64 HA -0.03 0.16 0.89 -0.75 4.32 4.58 1seiB1 LYS 64 HB2 -0.01 -0.07 -0.33 -0.04 1.87 1.42 1seiB1 LYS 64 HB3 -0.07 0.10 -0.12 -0.04 1.79 1.66 1seiB1 LYS 64 HG2 -0.04 -0.03 -0.36 -0.04 1.46 0.99 1seiB1 LYS 64 HG3 -0.00 -0.00 -0.08 -0.04 1.46 1.33 1seiB1 LYS 64 HD2 -0.01 -0.01 -0.33 -0.04 1.69 1.30 1seiB1 LYS 64 HD3 -0.04 0.20 -0.28 -0.04 1.68 1.53 1seiB1 LYS 64 HE2 -0.03 -0.04 -0.10 -0.04 2.99 2.77 1seiB1 LYS 64 HE3 -0.01 -0.05 -0.08 -0.04 2.99 2.80 1seiB1 TYR 65 H 0.09 0.27 0.14 -0.55 8.29 8.24 1seiB1 TYR 65 HA 0.03 0.11 0.87 -0.75 4.56 4.82 1seiB1 TYR 65 HB2 0.03 -0.08 0.03 -0.04 3.06 3.01 1seiB1 TYR 65 HB3 0.03 0.10 -0.18 -0.04 2.98 2.89 1seiB1 TYR 65 HD2 0.04 -0.02 -0.25 -0.04 7.15 6.88 1seiB1 TYR 65 HE2 0.04 0.14 -0.12 -0.04 6.85 6.88 1seiB1 GLY 66 H 0.09 0.44 0.10 -0.55 8.43 8.52 1seiB1 GLY 66 HA2 0.04 0.11 0.64 -0.51 4.01 4.29 1seiB1 GLY 66 HA3 0.04 0.03 0.31 -0.51 4.01 3.88 1seiB1 PRO 67 HA 0.04 0.07 0.36 -0.51 4.44 4.39 1seiB1 PRO 67 HB2 0.02 -0.00 0.21 -0.04 2.28 2.47 1seiB1 PRO 67 HB3 0.02 0.03 0.13 -0.04 2.02 2.15 1seiB1 PRO 67 HG2 0.01 0.02 0.09 -0.04 2.03 2.12 1seiB1 PRO 67 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1seiB1 PRO 67 HD2 0.02 0.09 0.17 -0.04 3.68 3.92 1seiB1 PRO 67 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 1seiB1 ASN 68 H 0.06 0.46 0.35 -0.55 8.53 8.85 1seiB1 ASN 68 HA 0.01 0.01 0.35 -0.75 4.76 4.37 1seiB1 ASN 68 HB2 0.02 0.23 0.45 -0.04 2.88 3.54 1seiB1 ASN 68 HB3 -0.00 -0.04 0.12 -0.04 2.79 2.82 1seiB1 ASN 68 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.88 1seiB1 ASN 68 HD22 0.00 0.02 -0.01 -0.04 7.74 7.70 1seiB1 GLU 69 H 0.07 0.05 -0.73 -0.55 8.60 7.45 1seiB1 GLU 69 HA 0.08 0.17 0.60 -0.75 4.29 4.39 1seiB1 GLU 69 HB2 0.06 0.06 -0.17 -0.04 2.09 2.00 1seiB1 GLU 69 HB3 0.05 0.01 0.02 -0.04 1.99 2.03 1seiB1 GLU 69 HG2 0.03 0.00 -0.06 -0.04 2.34 2.27 1seiB1 GLU 69 HG3 0.04 0.05 -0.15 -0.04 2.34 2.23 1seiB1 ARG 70 H 0.13 0.12 0.17 -0.55 8.46 8.33 1seiB1 ARG 70 HA 0.23 0.09 0.58 -0.75 4.34 4.48 1seiB1 ARG 70 HB2 0.09 -0.03 0.12 -0.04 1.90 2.05 1seiB1 ARG 70 HB3 0.09 0.05 0.09 -0.04 1.80 1.98 1seiB1 ARG 70 HG2 0.37 0.08 0.11 -0.04 1.67 2.20 1seiB1 ARG 70 HG3 0.15 -0.07 0.15 -0.04 1.67 1.86 1seiB1 ARG 70 HD2 0.07 -0.08 0.05 -0.04 3.22 3.23 1seiB1 ARG 70 HD3 0.10 -0.02 -0.04 -0.04 3.22 3.22 1seiB1 VAL 71 H -0.09 0.38 0.35 -0.55 8.24 8.32 1seiB1 VAL 71 HA 0.03 0.07 0.50 -0.75 4.13 3.97 1seiB1 VAL 71 HB -0.06 0.16 0.14 -0.04 2.12 2.32 1seiB1 VAL 71 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.90 1seiB1 VAL 71 HG23 -0.02 -0.04 -0.18 -0.04 0.95 0.67 1seiB1 ILE 72 H 0.01 0.09 0.03 -0.55 8.25 7.83 1seiB1 ILE 72 HA 0.19 0.08 0.72 -0.75 4.18 4.42 1seiB1 ILE 72 HB -0.00 0.02 0.11 -0.04 1.89 1.98 1seiB1 ILE 72 HG12 0.12 -0.04 -0.03 -0.04 1.49 1.50 1seiB1 ILE 72 HG13 0.08 0.17 0.05 -0.04 1.21 1.47 1seiB1 ILE 72 HG23 -0.07 -0.03 -0.28 -0.04 0.93 0.52 1seiB1 ILE 72 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 1seiB1 THR 73 H 0.07 0.02 0.17 -0.55 8.28 8.00 1seiB1 THR 73 HA 0.04 0.26 0.83 -0.75 4.39 4.76 1seiB1 THR 73 HB 0.06 -0.07 0.11 -0.04 4.32 4.38 1seiB1 THR 73 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.12 1seiB1 GLY 74 H -0.03 -0.02 0.16 -0.55 8.43 7.99 1seiB1 GLY 74 HA2 -0.01 0.18 0.47 -0.51 4.01 4.14 1seiB1 GLY 74 HA3 0.01 0.08 0.29 -0.51 4.01 3.87 1seiB1 LEU 75 H -0.02 0.37 0.17 -0.55 8.37 8.34 1seiB1 LEU 75 HA -0.08 0.24 0.95 -0.75 4.35 4.71 1seiB1 LEU 75 HB2 -0.04 0.03 0.06 -0.04 1.64 1.65 1seiB1 LEU 75 HB3 -0.06 -0.01 -0.02 -0.04 1.64 1.50 1seiB1 LEU 75 HG -0.08 -0.00 -0.21 -0.04 1.64 1.31 1seiB1 LEU 75 HD13 -0.07 0.02 -0.06 -0.04 0.93 0.78 1seiB1 LEU 75 HD23 -0.21 0.05 -0.01 -0.04 0.89 0.67 1seiB1 LYS 76 H 0.00 0.58 0.32 -0.55 8.42 8.77 1seiB1 LYS 76 HA -0.00 0.15 0.89 -0.75 4.32 4.60 1seiB1 LYS 76 HB2 0.02 -0.02 -0.25 -0.04 1.87 1.58 1seiB1 LYS 76 HB3 0.04 -0.07 -0.02 -0.04 1.79 1.70 1seiB1 LYS 76 HG2 -0.00 0.18 0.00 -0.04 1.46 1.60 1seiB1 LYS 76 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 1seiB1 LYS 76 HD2 -0.03 -0.03 -0.08 -0.04 1.69 1.52 1seiB1 LYS 76 HD3 -0.02 -0.06 -0.14 -0.04 1.68 1.42 1seiB1 LYS 76 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1seiB1 LYS 76 HE3 -0.02 0.14 -0.02 -0.04 2.99 3.05 1seiB1 ARG 77 H -0.00 0.19 0.16 -0.55 8.46 8.26 1seiB1 ARG 77 HA -0.00 0.18 0.84 -0.75 4.34 4.60 1seiB1 ARG 77 HB2 -0.01 -0.06 0.10 -0.04 1.90 1.89 1seiB1 ARG 77 HB3 -0.00 0.02 0.12 -0.04 1.80 1.90 1seiB1 ARG 77 HG2 -0.00 0.15 0.12 -0.04 1.67 1.90 1seiB1 ARG 77 HG3 -0.01 -0.09 -0.00 -0.04 1.67 1.53 1seiB1 ARG 77 HD2 -0.00 0.15 -0.43 -0.04 3.22 2.90 1seiB1 ARG 77 HD3 -0.00 -0.11 -0.02 -0.04 3.22 3.04 1seiB1 ILE 78 H 0.01 0.44 -0.14 -0.55 8.25 8.00 1seiB1 ILE 78 HA -0.00 0.19 0.79 -0.75 4.18 4.41 1seiB1 ILE 78 HB 0.02 0.03 -0.13 -0.04 1.89 1.76 1seiB1 ILE 78 HG12 0.04 -0.07 -0.36 -0.04 1.49 1.06 1seiB1 ILE 78 HG13 0.05 -0.02 -0.26 -0.04 1.21 0.94 1seiB1 ILE 78 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.74 1seiB1 ILE 78 HD13 -0.01 0.03 -0.27 -0.04 0.88 0.59 1seiB1 SER 79 H 0.01 0.47 0.32 -0.55 8.46 8.71 1seiB1 SER 79 HA 0.01 0.22 0.61 -0.75 4.49 4.58 1seiB1 SER 79 HB2 0.02 0.20 0.31 -0.04 3.95 4.44 1seiB1 SER 79 HB3 0.02 -0.07 0.10 -0.04 3.93 3.93 1seiB1 LYS 80 H 0.01 0.62 0.14 -0.55 8.42 8.63 1seiB1 LYS 80 HA 0.00 -0.01 0.62 -0.75 4.32 4.17 1seiB1 LYS 80 HB2 -0.00 -0.05 0.04 -0.04 1.87 1.82 1seiB1 LYS 80 HB3 0.00 0.07 -0.31 -0.04 1.79 1.51 1seiB1 LYS 80 HG2 0.00 0.19 0.02 -0.04 1.46 1.64 1seiB1 LYS 80 HG3 -0.00 0.04 -0.22 -0.04 1.46 1.24 1seiB1 LYS 80 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 1seiB1 LYS 80 HD3 -0.00 -0.07 -0.05 -0.04 1.68 1.51 1seiB1 LYS 80 HE2 -0.00 -0.10 -0.20 -0.04 2.99 2.64 1seiB1 LYS 80 HE3 -0.00 0.26 -0.05 -0.04 2.99 3.16 1seiB1 PRO 81 HA 0.00 -0.02 0.45 -0.51 4.44 4.36 1seiB1 PRO 81 HB2 -0.00 0.06 0.10 -0.04 2.28 2.41 1seiB1 PRO 81 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 1seiB1 PRO 81 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 1seiB1 PRO 81 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1seiB1 PRO 81 HD2 -0.00 0.16 0.17 -0.04 3.68 3.97 1seiB1 PRO 81 HD3 0.00 0.03 0.16 -0.04 3.65 3.80 1seiB1 GLY 82 H -0.00 0.09 0.19 -0.55 8.43 8.16 1seiB1 GLY 82 HA2 -0.00 -0.01 0.39 -0.51 4.01 3.88 1seiB1 GLY 82 HA3 -0.00 0.14 0.44 -0.51 4.01 4.08 1seiB1 LEU 83 H 0.00 0.62 -0.55 -0.55 8.37 7.90 1seiB1 LEU 83 HA 0.00 0.09 0.58 -0.75 4.35 4.27 1seiB1 LEU 83 HB2 -0.00 0.07 -0.15 -0.04 1.64 1.51 1seiB1 LEU 83 HB3 -0.00 0.01 0.06 -0.04 1.64 1.67 1seiB1 LEU 83 HG 0.00 0.03 -0.06 -0.04 1.64 1.57 1seiB1 LEU 83 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.90 1seiB1 LEU 83 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1seiB1 ARG 84 H 0.01 0.08 0.02 -0.55 8.46 8.02 1seiB1 ARG 84 HA 0.02 -0.01 0.58 -0.75 4.34 4.18 1seiB1 ARG 84 HB2 0.01 -0.01 0.10 -0.04 1.90 1.96 1seiB1 ARG 84 HB3 0.04 0.00 -0.09 -0.04 1.80 1.71 1seiB1 ARG 84 HG2 0.01 0.02 -0.04 -0.04 1.67 1.62 1seiB1 ARG 84 HG3 0.03 -0.00 -0.04 -0.04 1.67 1.62 1seiB1 ARG 84 HD2 0.01 0.04 -0.16 -0.04 3.22 3.07 1seiB1 ARG 84 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.08 1seiB1 VAL 85 H 0.04 0.15 0.14 -0.55 8.24 8.01 1seiB1 VAL 85 HA 0.03 0.23 0.93 -0.75 4.13 4.57 1seiB1 VAL 85 HB 0.01 -0.02 0.26 -0.04 2.12 2.33 1seiB1 VAL 85 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.88 1seiB1 VAL 85 HG23 0.00 0.05 -0.23 -0.04 0.95 0.74 1seiB1 TYR 86 H 0.13 0.27 0.05 -0.55 8.29 8.18 1seiB1 TYR 86 HA -0.01 0.23 0.97 -0.75 4.56 4.99 1seiB1 TYR 86 HB2 -0.01 -0.04 -0.09 -0.04 3.06 2.88 1seiB1 TYR 86 HB3 -0.01 0.01 -0.01 -0.04 2.98 2.92 1seiB1 TYR 86 HD2 -0.01 -0.03 -0.28 -0.04 7.15 6.79 1seiB1 TYR 86 HE2 -0.00 -0.03 -0.14 -0.04 6.85 6.63 1seiB1 VAL 87 H -0.85 0.62 0.27 -0.55 8.24 7.73 1seiB1 VAL 87 HA -0.23 0.10 0.82 -0.75 4.13 4.06 1seiB1 VAL 87 HB -0.18 -0.05 -0.25 -0.04 2.12 1.60 1seiB1 VAL 87 HG13 -0.20 0.02 -0.13 -0.04 0.97 0.62 1seiB1 VAL 87 HG23 -0.13 0.01 -0.14 -0.04 0.95 0.65 1seiB1 LYS 88 H -0.23 0.16 0.10 -0.55 8.42 7.89 1seiB1 LYS 88 HA -0.14 0.13 0.70 -0.75 4.32 4.25 1seiB1 LYS 88 HB2 -0.22 0.02 0.07 -0.04 1.87 1.70 1seiB1 LYS 88 HB3 0.08 -0.05 0.08 -0.04 1.79 1.86 1seiB1 LYS 88 HG2 0.20 0.03 0.02 -0.04 1.46 1.66 1seiB1 LYS 88 HG3 0.12 0.03 -0.00 -0.04 1.46 1.57 1seiB1 LYS 88 HD2 0.27 -0.01 0.00 -0.04 1.69 1.92 1seiB1 LYS 88 HD3 0.15 0.02 0.02 -0.04 1.68 1.83 1seiB1 LYS 88 HE2 0.12 0.03 -0.01 -0.04 2.99 3.09 1seiB1 LYS 88 HE3 0.14 0.01 -0.02 -0.04 2.99 3.08 1seiB1 ALA 89 H 0.00 0.15 0.07 -0.55 8.40 8.08 1seiB1 ALA 89 HA -0.05 0.24 -0.12 -0.75 4.34 3.65 1seiB1 ALA 89 HB3 0.03 0.01 -0.13 -0.04 1.41 1.28 1seiB1 HIS 90 H 0.13 0.01 -0.26 -0.55 8.41 7.74 1seiB1 HIS 90 HA -0.01 0.16 0.31 -0.75 4.63 4.33 1seiB1 HIS 90 HB2 -0.00 0.05 0.05 -0.04 3.26 3.32 1seiB1 HIS 90 HB3 -0.00 -0.02 0.03 -0.04 3.20 3.17 1seiB1 HIS 90 HD2 0.01 -0.07 -0.04 -0.04 6.97 6.82 1seiB1 HIS 90 HE1 0.00 0.02 -0.07 -0.04 7.75 7.66 1seiB1 GLU 91 H -0.42 0.27 -0.51 -0.55 8.60 7.40 1seiB1 GLU 91 HA -0.16 0.30 1.00 -0.75 4.29 4.68 1seiB1 GLU 91 HB2 -0.19 0.00 0.10 -0.04 2.09 1.97 1seiB1 GLU 91 HB3 -0.28 0.02 0.02 -0.04 1.99 1.70 1seiB1 GLU 91 HG2 -0.98 -0.09 -0.05 -0.04 2.34 1.17 1seiB1 GLU 91 HG3 -0.33 0.02 0.12 -0.04 2.34 2.11 1seiB1 VAL 92 H -0.11 0.36 -0.26 -0.55 8.24 7.67 1seiB1 VAL 92 HA -0.09 -0.04 0.30 -0.75 4.13 3.55 1seiB1 VAL 92 HB -0.04 0.06 0.04 -0.04 2.12 2.13 1seiB1 VAL 92 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.78 1seiB1 VAL 92 HG23 -0.09 0.04 -0.02 -0.04 0.95 0.84 1seiB1 PRO 93 HA -0.01 0.05 0.29 -0.51 4.44 4.26 1seiB1 PRO 93 HB2 0.04 -0.00 -0.15 -0.04 2.28 2.12 1seiB1 PRO 93 HB3 0.00 0.06 0.05 -0.04 2.02 2.09 1seiB1 PRO 93 HG2 0.03 -0.09 0.05 -0.04 2.03 1.98 1seiB1 PRO 93 HG3 0.03 0.01 0.02 -0.04 2.03 2.05 1seiB1 PRO 93 HD2 -0.04 -0.01 0.15 -0.04 3.68 3.74 1seiB1 PRO 93 HD3 -0.04 0.19 0.18 -0.04 3.65 3.93 1seiB1 ARG 94 H 0.01 0.17 0.06 -0.55 8.46 8.15 1seiB1 ARG 94 HA 0.01 0.11 0.65 -0.75 4.34 4.35 1seiB1 ARG 94 HB2 0.01 0.09 0.06 -0.04 1.90 2.02 1seiB1 ARG 94 HB3 0.01 -0.03 0.19 -0.04 1.80 1.93 1seiB1 ARG 94 HG2 0.01 -0.02 -0.24 -0.04 1.67 1.39 1seiB1 ARG 94 HG3 0.01 0.02 -0.03 -0.04 1.67 1.63 1seiB1 ARG 94 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1seiB1 ARG 94 HD3 0.01 -0.02 0.01 -0.04 3.22 3.19 1seiB1 VAL 95 H 0.03 0.18 -0.08 -0.55 8.24 7.82 1seiB1 VAL 95 HA 0.06 0.09 0.69 -0.75 4.13 4.22 1seiB1 VAL 95 HB 0.03 -0.08 0.08 -0.04 2.12 2.11 1seiB1 VAL 95 HG13 0.08 0.05 -0.38 -0.04 0.97 0.67 1seiB1 VAL 95 HG23 0.14 -0.01 -0.17 -0.04 0.95 0.87 1seiB1 LEU 96 H 0.04 0.14 0.10 -0.55 8.37 8.10 1seiB1 LEU 96 HA 0.02 0.02 0.31 -0.75 4.35 3.95 1seiB1 LEU 96 HB2 0.03 -0.02 0.00 -0.04 1.64 1.62 1seiB1 LEU 96 HB3 0.02 0.06 0.03 -0.04 1.64 1.71 1seiB1 LEU 96 HG 0.03 0.02 0.09 -0.04 1.64 1.74 1seiB1 LEU 96 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1seiB1 LEU 96 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 1seiB1 ASN 97 H 0.01 0.10 0.16 -0.55 8.53 8.25 1seiB1 ASN 97 HA 0.01 0.06 0.52 -0.75 4.76 4.60 1seiB1 ASN 97 HB2 0.00 0.00 0.17 -0.04 2.88 3.02 1seiB1 ASN 97 HB3 0.01 -0.00 0.17 -0.04 2.79 2.92 1seiB1 ASN 97 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 1seiB1 ASN 97 HD22 -0.00 -0.02 -0.07 -0.04 7.74 7.61 1seiB1 GLY 98 H 0.02 0.15 0.24 -0.55 8.43 8.29 1seiB1 GLY 98 HA2 0.02 0.04 0.37 -0.51 4.01 3.93 1seiB1 GLY 98 HA3 0.02 0.18 0.75 -0.51 4.01 4.45 1seiB1 LEU 99 H 0.05 0.52 -0.15 -0.55 8.37 8.24 1seiB1 LEU 99 HA 0.09 0.20 0.84 -0.75 4.35 4.72 1seiB1 LEU 99 HB2 0.07 0.13 -0.03 -0.04 1.64 1.77 1seiB1 LEU 99 HB3 0.14 -0.07 0.07 -0.04 1.64 1.74 1seiB1 LEU 99 HG 0.06 0.01 -0.01 -0.04 1.64 1.66 1seiB1 LEU 99 HD13 0.04 0.02 -0.35 -0.04 0.93 0.60 1seiB1 LEU 99 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.84 1seiB1 GLY 100 H 0.06 -0.02 -0.10 -0.55 8.43 7.83 1seiB1 GLY 100 HA2 0.06 0.05 0.41 -0.51 4.01 4.02 1seiB1 GLY 100 HA3 -0.14 0.20 0.90 -0.51 4.01 4.46 1seiB1 ILE 101 H -0.61 0.57 0.39 -0.55 8.25 8.05 1seiB1 ILE 101 HA -0.15 0.09 0.93 -0.75 4.18 4.30 1seiB1 ILE 101 HB -0.01 0.05 -0.04 -0.04 1.89 1.85 1seiB1 ILE 101 HG12 0.03 -0.03 -0.02 -0.04 1.49 1.43 1seiB1 ILE 101 HG13 -0.02 -0.10 0.14 -0.04 1.21 1.19 1seiB1 ILE 101 HG23 -0.13 -0.02 -0.26 -0.04 0.93 0.49 1seiB1 ILE 101 HD13 0.09 0.08 -0.12 -0.04 0.88 0.89 1seiB1 ALA 102 H -0.10 0.08 0.27 -0.55 8.40 8.10 1seiB1 ALA 102 HA -0.03 0.25 1.01 -0.75 4.34 4.82 1seiB1 ALA 102 HB3 0.09 0.00 0.09 -0.04 1.41 1.56 1seiB1 ILE 103 H -0.01 0.76 0.38 -0.55 8.25 8.84 1seiB1 ILE 103 HA -0.03 0.23 1.04 -0.75 4.18 4.67 1seiB1 ILE 103 HB -0.03 -0.08 0.10 -0.04 1.89 1.84 1seiB1 ILE 103 HG12 -0.05 0.02 -0.19 -0.04 1.49 1.23 1seiB1 ILE 103 HG13 -0.09 -0.03 -0.46 -0.04 1.21 0.60 1seiB1 ILE 103 HG23 -0.03 -0.00 -0.17 -0.04 0.93 0.69 1seiB1 ILE 103 HD13 -0.08 -0.00 -0.17 -0.04 0.88 0.59 1seiB1 LEU 104 H -0.02 0.72 0.30 -0.55 8.37 8.83 1seiB1 LEU 104 HA -0.01 0.23 1.13 -0.75 4.35 4.94 1seiB1 LEU 104 HB2 -0.02 -0.01 -0.16 -0.04 1.64 1.41 1seiB1 LEU 104 HB3 -0.03 0.05 -0.32 -0.04 1.64 1.30 1seiB1 LEU 104 HG -0.03 0.03 -0.30 -0.04 1.64 1.29 1seiB1 LEU 104 HD13 -0.07 -0.00 -0.37 -0.04 0.93 0.45 1seiB1 LEU 104 HD23 -0.01 0.01 -0.38 -0.04 0.89 0.46 1seiB1 SER 105 H 0.01 0.71 0.35 -0.55 8.46 8.97 1seiB1 SER 105 HA 0.00 0.09 0.74 -0.75 4.49 4.57 1seiB1 SER 105 HB2 0.01 -0.05 0.05 -0.04 3.95 3.93 1seiB1 SER 105 HB3 0.03 -0.06 0.22 -0.04 3.93 4.08 1seiB1 THR 106 H 0.01 0.58 0.13 -0.55 8.28 8.45 1seiB1 THR 106 HA 0.04 0.19 1.01 -0.75 4.39 4.87 1seiB1 THR 106 HB 0.01 0.08 0.18 -0.04 4.32 4.55 1seiB1 THR 106 HG23 -0.01 0.03 -0.45 -0.04 1.22 0.75 1seiB1 SER 107 H 0.03 0.24 0.18 -0.55 8.46 8.37 1seiB1 SER 107 HA 0.02 0.10 0.46 -0.75 4.49 4.31 1seiB1 SER 107 HB2 0.02 0.04 0.09 -0.04 3.95 4.06 1seiB1 SER 107 HB3 0.03 -0.00 0.13 -0.04 3.93 4.05 1seiB1 GLN 108 H 0.01 0.05 -0.33 -0.55 8.47 7.66 1seiB1 GLN 108 HA 0.01 0.19 0.76 -0.75 4.36 4.56 1seiB1 GLN 108 HB2 0.01 0.01 -0.07 -0.04 2.15 2.05 1seiB1 GLN 108 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 1seiB1 GLN 108 HG2 0.01 0.05 -0.11 -0.04 2.40 2.31 1seiB1 GLN 108 HG3 0.01 -0.14 -0.11 -0.04 2.39 2.11 1seiB1 GLN 108 HE21 0.01 0.31 -0.08 -0.04 6.97 7.17 1seiB1 GLN 108 HE22 0.01 -0.10 -0.07 -0.04 7.69 7.49 1seiB1 GLY 109 H 0.01 0.38 -0.52 -0.55 8.43 7.75 1seiB1 GLY 109 HA2 0.00 0.01 0.25 -0.51 4.01 3.76 1seiB1 GLY 109 HA3 0.00 0.20 0.69 -0.51 4.01 4.39 1seiB1 VAL 110 H -0.00 0.11 0.16 -0.55 8.24 7.95 1seiB1 VAL 110 HA -0.01 0.30 0.85 -0.75 4.13 4.52 1seiB1 VAL 110 HB -0.01 -0.03 0.12 -0.04 2.12 2.15 1seiB1 VAL 110 HG13 -0.02 0.00 -0.21 -0.04 0.97 0.70 1seiB1 VAL 110 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.90 1seiB1 LEU 111 H -0.01 0.56 0.33 -0.55 8.37 8.71 1seiB1 LEU 111 HA -0.01 0.16 0.81 -0.75 4.35 4.56 1seiB1 LEU 111 HB2 -0.01 -0.01 -0.19 -0.04 1.64 1.39 1seiB1 LEU 111 HB3 -0.01 -0.10 -0.04 -0.04 1.64 1.45 1seiB1 LEU 111 HG -0.00 0.05 -0.81 -0.04 1.64 0.83 1seiB1 LEU 111 HD13 -0.00 -0.00 -0.32 -0.04 0.93 0.56 1seiB1 LEU 111 HD23 -0.00 0.09 -0.18 -0.04 0.89 0.76 1seiB1 THR 112 H -0.01 0.11 0.18 -0.55 8.28 8.01 1seiB1 THR 112 HA -0.02 0.36 0.83 -0.75 4.39 4.81 1seiB1 THR 112 HB -0.01 0.00 0.23 -0.04 4.32 4.49 1seiB1 THR 112 HG23 -0.00 0.04 0.01 -0.04 1.22 1.23 1seiB1 ASP 113 H -0.02 0.36 0.32 -0.55 8.40 8.51 1seiB1 ASP 113 HA -0.01 0.07 0.32 -0.75 4.63 4.25 1seiB1 ASP 113 HB2 0.00 0.35 0.10 -0.04 2.71 3.11 1seiB1 ASP 113 HB3 0.01 -0.04 0.15 -0.04 2.70 2.78 1seiB1 LYS 114 H -0.01 0.05 -0.22 -0.55 8.42 7.68 1seiB1 LYS 114 HA -0.00 0.15 0.35 -0.75 4.32 4.06 1seiB1 LYS 114 HB2 -0.00 0.06 0.09 -0.04 1.87 1.98 1seiB1 LYS 114 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.79 1seiB1 LYS 114 HG2 -0.00 0.00 -0.17 -0.04 1.46 1.25 1seiB1 LYS 114 HG3 -0.00 0.01 0.07 -0.04 1.46 1.49 1seiB1 LYS 114 HD2 -0.00 0.02 0.01 -0.04 1.69 1.69 1seiB1 LYS 114 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 1seiB1 LYS 114 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.93 1seiB1 LYS 114 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.94 1seiB1 GLU 115 H -0.01 0.08 -0.22 -0.55 8.60 7.91 1seiB1 GLU 115 HA -0.00 0.11 0.42 -0.75 4.29 4.06 1seiB1 GLU 115 HB2 -0.00 -0.11 0.16 -0.04 2.09 2.09 1seiB1 GLU 115 HB3 -0.00 0.07 -0.03 -0.04 1.99 2.00 1seiB1 GLU 115 HG2 0.00 0.08 0.02 -0.04 2.34 2.40 1seiB1 GLU 115 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.26 1seiB1 ALA 116 H -0.01 0.53 -0.21 -0.55 8.40 8.16 1seiB1 ALA 116 HA -0.01 -0.01 0.27 -0.75 4.34 3.84 1seiB1 ALA 116 HB3 -0.02 0.06 -0.07 -0.04 1.41 1.34 1seiB1 ARG 117 H -0.01 0.45 -0.23 -0.55 8.46 8.12 1seiB1 ARG 117 HA -0.00 0.07 0.40 -0.75 4.34 4.05 1seiB1 ARG 117 HB2 -0.00 0.05 0.15 -0.04 1.90 2.05 1seiB1 ARG 117 HB3 0.00 -0.03 0.00 -0.04 1.80 1.73 1seiB1 ARG 117 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.63 1seiB1 ARG 117 HG3 -0.01 0.15 0.01 -0.04 1.67 1.78 1seiB1 ARG 117 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1seiB1 ARG 117 HD3 -0.00 0.13 -0.20 -0.04 3.22 3.11 1seiB1 GLN 118 H -0.00 0.42 -0.08 -0.55 8.47 8.26 1seiB1 GLN 118 HA 0.00 0.04 0.40 -0.75 4.36 4.04 1seiB1 GLN 118 HB2 0.00 -0.04 0.10 -0.04 2.15 2.17 1seiB1 GLN 118 HB3 0.00 0.00 0.14 -0.04 2.02 2.12 1seiB1 GLN 118 HG2 -0.00 0.14 0.21 -0.04 2.40 2.71 1seiB1 GLN 118 HG3 0.00 0.01 -0.16 -0.04 2.39 2.19 1seiB1 GLN 118 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 1seiB1 GLN 118 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 1seiB1 LYS 119 H -0.00 0.44 -0.37 -0.55 8.42 7.94 1seiB1 LYS 119 HA 0.00 0.08 0.58 -0.75 4.32 4.24 1seiB1 LYS 119 HB2 -0.00 0.05 0.05 -0.04 1.87 1.93 1seiB1 LYS 119 HB3 0.00 -0.09 0.02 -0.04 1.79 1.68 1seiB1 LYS 119 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 1seiB1 LYS 119 HG3 0.00 0.05 -0.02 -0.04 1.46 1.46 1seiB1 LYS 119 HD2 0.00 -0.05 -0.14 -0.04 1.69 1.46 1seiB1 LYS 119 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 1seiB1 LYS 119 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1seiB1 LYS 119 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1seiB1 GLY 120 H 0.00 0.35 -0.32 -0.55 8.43 7.92 1seiB1 GLY 120 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1seiB1 GLY 120 HA3 0.01 -0.00 0.39 -0.51 4.01 3.89 1seiB1 THR 121 H -0.00 0.55 0.10 -0.55 8.28 8.39 1seiB1 THR 121 HA 0.01 0.09 0.90 -0.75 4.39 4.64 1seiB1 THR 121 HB 0.01 0.10 -0.17 -0.04 4.32 4.21 1seiB1 THR 121 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.03 1seiB1 GLY 122 H -0.01 0.07 0.15 -0.55 8.43 8.10 1seiB1 GLY 122 HA2 -0.12 0.23 0.54 -0.51 4.01 4.15 1seiB1 GLY 122 HA3 -0.17 -0.02 0.19 -0.51 4.01 3.51 1seiB1 GLY 123 H -0.45 0.55 0.30 -0.55 8.43 8.29 1seiB1 GLY 123 HA2 0.09 -0.01 0.39 -0.51 4.01 3.97 1seiB1 GLY 123 HA3 -0.03 0.21 0.53 -0.51 4.01 4.21 1seiB1 GLU 124 H 0.07 0.52 0.33 -0.55 8.60 8.97 1seiB1 GLU 124 HA 0.08 0.26 0.91 -0.75 4.29 4.79 1seiB1 GLU 124 HB2 0.14 -0.01 0.12 -0.04 2.09 2.29 1seiB1 GLU 124 HB3 0.05 -0.07 0.19 -0.04 1.99 2.12 1seiB1 GLU 124 HG2 0.04 0.03 -0.16 -0.04 2.34 2.21 1seiB1 GLU 124 HG3 0.08 0.03 0.01 -0.04 2.34 2.43 1seiB1 ILE 125 H 0.00 0.61 0.32 -0.55 8.25 8.64 1seiB1 ILE 125 HA -0.00 0.13 0.80 -0.75 4.18 4.35 1seiB1 ILE 125 HB 0.00 -0.02 0.19 -0.04 1.89 2.02 1seiB1 ILE 125 HG12 -0.03 -0.01 -0.15 -0.04 1.49 1.26 1seiB1 ILE 125 HG13 -0.05 0.04 -0.07 -0.04 1.21 1.09 1seiB1 ILE 125 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.86 1seiB1 ILE 125 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 1seiB1 ILE 126 H 0.00 0.58 0.44 -0.55 8.25 8.73 1seiB1 ILE 126 HA 0.01 0.13 1.08 -0.75 4.18 4.65 1seiB1 ILE 126 HB -0.00 -0.04 0.07 -0.04 1.89 1.87 1seiB1 ILE 126 HG12 -0.01 0.13 -0.11 -0.04 1.49 1.46 1seiB1 ILE 126 HG13 -0.01 0.02 -0.18 -0.04 1.21 1.00 1seiB1 ILE 126 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 1seiB1 ILE 126 HD13 -0.01 -0.02 -0.15 -0.04 0.88 0.66 1seiB1 ALA 127 H 0.01 0.38 0.29 -0.55 8.40 8.54 1seiB1 ALA 127 HA 0.02 0.21 0.87 -0.75 4.34 4.69 1seiB1 ALA 127 HB3 -0.03 0.01 -0.10 -0.04 1.41 1.25 1seiB1 TYR 128 H 0.07 0.64 0.36 -0.55 8.29 8.80 1seiB1 TYR 128 HA -0.05 0.28 1.05 -0.75 4.56 5.08 1seiB1 TYR 128 HB2 -0.04 -0.05 -0.13 -0.04 3.06 2.80 1seiB1 TYR 128 HB3 -0.04 -0.03 0.02 -0.04 2.98 2.89 1seiB1 TYR 128 HD2 -0.03 -0.09 -0.17 -0.04 7.15 6.82 1seiB1 TYR 128 HE2 -0.01 0.00 -0.13 -0.04 6.85 6.67 1seiB1 VAL 129 H -0.58 0.61 0.37 -0.55 8.24 8.08 1seiB1 VAL 129 HA -0.22 0.27 1.04 -0.75 4.13 4.46 1seiB1 VAL 129 HB -0.56 -0.03 0.10 -0.04 2.12 1.59 1seiB1 VAL 129 HG13 -1.10 0.01 -0.02 -0.04 0.97 -0.18 1seiB1 VAL 129 HG23 -0.25 -0.01 -0.22 -0.04 0.95 0.43 1seiB1 ILE 130 H -0.16 0.52 0.22 -0.55 8.25 8.28 1seiB1 ILE 130 HA 0.06 0.15 0.54 -0.75 4.18 4.18 1seiB1 ILE 130 HB 0.17 0.06 -0.25 -0.04 1.89 1.83 1seiB1 ILE 130 HG12 0.10 -0.00 -0.01 -0.04 1.49 1.54 1seiB1 ILE 130 HG13 0.11 -0.02 -0.19 -0.04 1.21 1.07 1seiB1 ILE 130 HG23 0.08 -0.00 -0.08 -0.04 0.93 0.89 1seiB1 ILE 130 HD13 0.13 0.05 -0.07 -0.04 0.88 0.96