============================================================================= 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. TYR 34 0.840 43.578 42.442 46.120 -99.200 -91.000 TRP 35 1.040 48.889 38.272 51.035 -99.200 -91.000 TRP6 35 1.020 49.215 38.098 53.353 -99.200 -91.000 TYR 36 0.840 48.525 45.908 48.775 -99.200 -91.000 TYR 54 0.840 57.082 36.984 47.173 -99.200 -91.000 PHE 65 1.000 43.602 37.122 53.967 -99.200 -91.000 TYR 80 0.840 56.665 41.268 53.862 -99.200 -91.000 TYR 88 0.840 29.320 45.690 49.208 -99.200 -91.000 TYR 91 0.840 26.366 50.552 51.550 -99.200 -91.000 TYR 102 0.840 45.562 48.449 53.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i26P1 ARG 2 HA 0.01 -0.06 0.22 -0.75 4.34 3.76 2i26P1 ARG 2 HB2 0.01 -0.01 0.03 -0.04 1.90 1.89 2i26P1 ARG 2 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 2i26P1 ARG 2 HG2 0.01 0.04 -0.18 -0.04 1.67 1.50 2i26P1 ARG 2 HG3 0.01 -0.00 -0.02 -0.04 1.67 1.61 2i26P1 ARG 2 HD2 0.01 -0.05 -0.15 -0.04 3.22 2.99 2i26P1 ARG 2 HD3 0.01 -0.00 -0.16 -0.04 3.22 3.03 2i26P1 VAL 3 H 0.02 0.21 0.09 -0.55 8.24 8.01 2i26P1 VAL 3 HA 0.02 0.25 0.85 -0.75 4.13 4.49 2i26P1 VAL 3 HB 0.02 -0.01 -0.15 -0.04 2.12 1.95 2i26P1 VAL 3 HG13 0.02 -0.02 -0.23 -0.04 0.97 0.70 2i26P1 VAL 3 HG23 0.02 0.04 -0.21 -0.04 0.95 0.77 2i26P1 ASP 4 H 0.00 0.64 0.36 -0.55 8.40 8.85 2i26P1 ASP 4 HA 0.01 0.12 1.03 -0.75 4.63 5.03 2i26P1 ASP 4 HB2 0.00 0.03 0.17 -0.04 2.71 2.87 2i26P1 ASP 4 HB3 0.00 0.00 -0.01 -0.04 2.70 2.66 2i26P1 GLN 5 H 0.01 0.15 0.27 -0.55 8.47 8.36 2i26P1 GLN 5 HA -0.02 0.44 1.11 -0.75 4.36 5.14 2i26P1 GLN 5 HB2 -0.01 -0.04 0.06 -0.04 2.15 2.12 2i26P1 GLN 5 HB3 0.03 -0.19 0.20 -0.04 2.02 2.03 2i26P1 GLN 5 HG2 0.07 0.10 -0.41 -0.04 2.40 2.12 2i26P1 GLN 5 HG3 0.08 0.12 -0.06 -0.04 2.39 2.49 2i26P1 GLN 5 HE21 0.27 0.18 -0.15 -0.04 6.97 7.23 2i26P1 GLN 5 HE22 0.18 0.08 -0.16 -0.04 7.69 7.76 2i26P1 THR 6 H 0.02 0.64 0.40 -0.55 8.28 8.79 2i26P1 THR 6 HA 0.02 0.10 0.69 -0.75 4.39 4.45 2i26P1 THR 6 HB 0.01 -0.04 0.07 -0.04 4.32 4.32 2i26P1 THR 6 HG23 0.01 0.00 -0.27 -0.04 1.22 0.92 2i26P1 PRO 7 HA 0.01 0.06 0.41 -0.51 4.44 4.42 2i26P1 PRO 7 HB2 0.01 -0.01 0.12 -0.04 2.28 2.36 2i26P1 PRO 7 HB3 0.00 0.02 0.17 -0.04 2.02 2.18 2i26P1 PRO 7 HG2 0.01 -0.01 -0.15 -0.04 2.03 1.84 2i26P1 PRO 7 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2i26P1 PRO 7 HD2 -0.00 0.17 0.66 -0.04 3.68 4.47 2i26P1 PRO 7 HD3 -0.00 0.07 0.16 -0.04 3.65 3.83 2i26P1 GLN 8 H 0.02 0.10 0.20 -0.55 8.47 8.24 2i26P1 GLN 8 HA 0.04 0.27 0.55 -0.75 4.36 4.46 2i26P1 GLN 8 HB2 0.02 -0.05 0.15 -0.04 2.15 2.23 2i26P1 GLN 8 HB3 0.02 0.04 0.11 -0.04 2.02 2.16 2i26P1 GLN 8 HG2 0.02 0.11 0.06 -0.04 2.40 2.55 2i26P1 GLN 8 HG3 0.02 -0.08 0.11 -0.04 2.39 2.40 2i26P1 GLN 8 HE21 0.01 -0.02 0.04 -0.04 6.97 6.97 2i26P1 GLN 8 HE22 0.02 0.04 0.05 -0.04 7.69 7.76 2i26P1 THR 9 H 0.02 0.15 0.04 -0.55 8.28 7.94 2i26P1 THR 9 HA 0.04 0.15 0.68 -0.75 4.39 4.50 2i26P1 THR 9 HB 0.03 0.12 0.11 -0.04 4.32 4.53 2i26P1 THR 9 HG23 0.03 -0.02 -0.16 -0.04 1.22 1.02 2i26P1 ILE 10 H 0.02 0.59 0.24 -0.55 8.25 8.56 2i26P1 ILE 10 HA -0.00 0.10 0.75 -0.75 4.18 4.28 2i26P1 ILE 10 HB -0.01 -0.04 0.01 -0.04 1.89 1.80 2i26P1 ILE 10 HG12 -0.02 0.03 -0.01 -0.04 1.49 1.44 2i26P1 ILE 10 HG13 -0.00 -0.05 -0.65 -0.04 1.21 0.47 2i26P1 ILE 10 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.69 2i26P1 ILE 10 HD13 -0.05 0.01 -0.17 -0.04 0.88 0.62 2i26P1 THR 11 H -0.00 0.18 0.17 -0.55 8.28 8.08 2i26P1 THR 11 HA 0.01 0.30 0.89 -0.75 4.39 4.83 2i26P1 THR 11 HB 0.00 -0.04 0.10 -0.04 4.32 4.34 2i26P1 THR 11 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.14 2i26P1 LYS 12 H 0.00 0.67 0.41 -0.55 8.42 8.95 2i26P1 LYS 12 HA -0.01 0.14 0.77 -0.75 4.32 4.47 2i26P1 LYS 12 HB2 -0.02 -0.04 -0.19 -0.04 1.87 1.58 2i26P1 LYS 12 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 2i26P1 LYS 12 HG2 -0.02 -0.08 -0.75 -0.04 1.46 0.57 2i26P1 LYS 12 HG3 -0.04 -0.01 -0.29 -0.04 1.46 1.09 2i26P1 LYS 12 HD2 -0.03 -0.06 0.08 -0.04 1.69 1.64 2i26P1 LYS 12 HD3 -0.02 0.10 0.23 -0.04 1.68 1.95 2i26P1 LYS 12 HE2 -0.03 -0.07 0.04 -0.04 2.99 2.90 2i26P1 LYS 12 HE3 -0.04 0.15 0.14 -0.04 2.99 3.20 2i26P1 GLU 13 H -0.01 0.17 0.17 -0.55 8.60 8.38 2i26P1 GLU 13 HA -0.00 0.11 0.79 -0.75 4.29 4.43 2i26P1 GLU 13 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 2i26P1 GLU 13 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 2i26P1 GLU 13 HG2 -0.01 -0.06 -0.02 -0.04 2.34 2.21 2i26P1 GLU 13 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 2i26P1 THR 14 H -0.01 0.37 0.23 -0.55 8.28 8.32 2i26P1 THR 14 HA -0.01 0.15 0.42 -0.75 4.39 4.20 2i26P1 THR 14 HB -0.01 -0.08 0.18 -0.04 4.32 4.37 2i26P1 THR 14 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 2i26P1 GLY 15 H -0.02 0.87 0.27 -0.55 8.43 9.00 2i26P1 GLY 15 HA2 -0.03 -0.04 0.37 -0.51 4.01 3.80 2i26P1 GLY 15 HA3 -0.02 0.11 0.68 -0.51 4.01 4.27 2i26P1 GLU 16 H -0.02 0.46 -0.31 -0.55 8.60 8.18 2i26P1 GLU 16 HA -0.03 0.06 0.49 -0.75 4.29 4.06 2i26P1 GLU 16 HB2 -0.03 0.06 0.10 -0.04 2.09 2.18 2i26P1 GLU 16 HB3 -0.03 0.03 0.21 -0.04 1.99 2.16 2i26P1 GLU 16 HG2 -0.02 -0.00 0.03 -0.04 2.34 2.31 2i26P1 GLU 16 HG3 -0.02 0.13 -0.01 -0.04 2.34 2.40 2i26P1 SER 17 H -0.04 0.16 0.24 -0.55 8.46 8.27 2i26P1 SER 17 HA -0.08 0.28 0.80 -0.75 4.49 4.74 2i26P1 SER 17 HB2 -0.08 0.12 0.09 -0.04 3.95 4.04 2i26P1 SER 17 HB3 -0.07 -0.12 0.12 -0.04 3.93 3.83 2i26P1 LEU 18 H -0.10 0.57 0.31 -0.55 8.37 8.60 2i26P1 LEU 18 HA -0.07 0.13 0.74 -0.75 4.35 4.39 2i26P1 LEU 18 HB2 -0.09 0.02 0.01 -0.04 1.64 1.54 2i26P1 LEU 18 HB3 -0.08 -0.02 -0.23 -0.04 1.64 1.27 2i26P1 LEU 18 HG -0.16 -0.01 0.00 -0.04 1.64 1.43 2i26P1 LEU 18 HD13 -0.22 0.02 -0.59 -0.04 0.93 0.10 2i26P1 LEU 18 HD23 -0.18 0.00 -0.19 -0.04 0.89 0.48 2i26P1 THR 19 H -0.07 0.23 0.18 -0.55 8.28 8.07 2i26P1 THR 19 HA -0.14 0.32 1.16 -0.75 4.39 4.98 2i26P1 THR 19 HB -0.05 -0.04 0.05 -0.04 4.32 4.24 2i26P1 THR 19 HG23 -0.06 -0.00 -0.24 -0.04 1.22 0.88 2i26P1 ILE 20 H -0.19 0.72 0.36 -0.55 8.25 8.59 2i26P1 ILE 20 HA -0.01 0.26 1.00 -0.75 4.18 4.67 2i26P1 ILE 20 HB -0.11 -0.07 0.09 -0.04 1.89 1.76 2i26P1 ILE 20 HG12 -0.02 0.06 -0.12 -0.04 1.49 1.37 2i26P1 ILE 20 HG13 -0.13 -0.07 -0.40 -0.04 1.21 0.56 2i26P1 ILE 20 HG23 0.26 0.01 -0.18 -0.04 0.93 0.98 2i26P1 ILE 20 HD13 -0.30 -0.01 -0.15 -0.04 0.88 0.39 2i26P1 ASN 21 H 0.04 0.78 0.40 -0.55 8.53 9.22 2i26P1 ASN 21 HA 0.05 0.17 1.13 -0.75 4.76 5.36 2i26P1 ASN 21 HB2 0.01 0.08 0.10 -0.04 2.88 3.02 2i26P1 ASN 21 HB3 -0.01 0.00 -0.09 -0.04 2.79 2.65 2i26P1 ASN 21 HD21 0.00 -0.03 -0.12 -0.04 7.03 6.84 2i26P1 ASN 21 HD22 -0.00 0.03 -0.13 -0.04 7.74 7.59 2i26P1 CYS 22 H -0.19 0.62 0.40 -0.55 8.50 8.78 2i26P1 CYS 22 HA -0.15 0.32 1.04 -0.75 4.58 5.05 2i26P1 CYS 22 HB2 -1.50 0.05 0.04 -0.04 2.97 1.52 2i26P1 CYS 22 HB3 -0.55 0.01 -0.13 -0.04 2.97 2.26 2i26P1 VAL 23 H -0.06 0.39 0.28 -0.55 8.24 8.30 2i26P1 VAL 23 HA 0.07 0.20 0.93 -0.75 4.13 4.58 2i26P1 VAL 23 HB 0.01 -0.05 -0.10 -0.04 2.12 1.94 2i26P1 VAL 23 HG13 0.00 0.00 -0.01 -0.04 0.97 0.92 2i26P1 VAL 23 HG23 0.04 0.04 -0.21 -0.04 0.95 0.77 2i26P1 LEU 24 H 0.10 0.64 0.23 -0.55 8.37 8.79 2i26P1 LEU 24 HA 0.05 0.11 0.73 -0.75 4.35 4.48 2i26P1 LEU 24 HB2 0.05 0.01 0.20 -0.04 1.64 1.87 2i26P1 LEU 24 HB3 0.03 0.01 -0.05 -0.04 1.64 1.59 2i26P1 LEU 24 HG 0.04 0.05 -0.05 -0.04 1.64 1.63 2i26P1 LEU 24 HD13 0.16 0.02 -0.12 -0.04 0.93 0.96 2i26P1 LEU 24 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.72 2i26P1 ARG 25 H 0.02 0.65 0.37 -0.55 8.46 8.95 2i26P1 ARG 25 HA 0.01 -0.06 0.52 -0.75 4.34 4.06 2i26P1 ARG 25 HB2 0.01 0.24 0.15 -0.04 1.90 2.26 2i26P1 ARG 25 HB3 0.01 -0.05 -0.07 -0.04 1.80 1.65 2i26P1 ARG 25 HG2 0.01 -0.01 -0.00 -0.04 1.67 1.63 2i26P1 ARG 25 HG3 0.01 -0.04 -0.08 -0.04 1.67 1.53 2i26P1 ARG 25 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 2i26P1 ARG 25 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2i26P1 ASP 26 H 0.01 0.08 0.17 -0.55 8.40 8.11 2i26P1 ASP 26 HA 0.00 0.01 0.40 -0.75 4.63 4.29 2i26P1 ASP 26 HB2 0.00 0.03 -0.02 -0.04 2.71 2.68 2i26P1 ASP 26 HB3 -0.00 -0.02 0.09 -0.04 2.70 2.73 2i26P1 SER 27 H 0.00 0.26 -0.02 -0.55 8.46 8.16 2i26P1 SER 27 HA -0.01 0.07 0.55 -0.75 4.49 4.34 2i26P1 SER 27 HB2 -0.02 -0.18 0.09 -0.04 3.95 3.80 2i26P1 SER 27 HB3 -0.01 0.29 -0.05 -0.04 3.93 4.12 2i26P1 ASN 28 H -0.02 0.11 0.06 -0.55 8.53 8.13 2i26P1 ASN 28 HA -0.01 0.28 0.79 -0.75 4.76 5.07 2i26P1 ASN 28 HB2 -0.01 -0.01 0.18 -0.04 2.88 3.00 2i26P1 ASN 28 HB3 -0.01 0.05 0.05 -0.04 2.79 2.83 2i26P1 ASN 28 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 2i26P1 ASN 28 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 2i26P1 CYS 29 H -0.02 0.10 -0.23 -0.55 8.50 7.80 2i26P1 CYS 29 HA -0.02 0.02 0.54 -0.75 4.58 4.37 2i26P1 CYS 29 HB2 -0.02 0.08 -0.02 -0.04 2.97 2.97 2i26P1 CYS 29 HB3 -0.01 0.08 -0.06 -0.04 2.97 2.94 2i26P1 ALA 30 H 0.01 0.08 0.15 -0.55 8.40 8.08 2i26P1 ALA 30 HA -0.01 0.08 0.36 -0.75 4.34 4.02 2i26P1 ALA 30 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2i26P1 LEU 31 H -0.02 0.17 0.16 -0.55 8.37 8.14 2i26P1 LEU 31 HA -0.08 0.18 0.79 -0.75 4.35 4.49 2i26P1 LEU 31 HB2 -0.03 0.05 0.12 -0.04 1.64 1.73 2i26P1 LEU 31 HB3 -0.06 -0.09 0.22 -0.04 1.64 1.68 2i26P1 LEU 31 HG -0.25 -0.04 -0.24 -0.04 1.64 1.07 2i26P1 LEU 31 HD13 -0.31 0.03 -0.05 -0.04 0.93 0.56 2i26P1 LEU 31 HD23 -0.09 -0.00 -0.28 -0.04 0.89 0.47 2i26P1 SER 32 H -0.07 0.72 0.30 -0.55 8.46 8.86 2i26P1 SER 32 HA -0.06 0.10 0.64 -0.75 4.49 4.42 2i26P1 SER 32 HB2 -0.03 0.04 -0.06 -0.04 3.95 3.86 2i26P1 SER 32 HB3 -0.03 -0.01 -0.00 -0.04 3.93 3.84 2i26P1 SER 33 H -0.11 0.41 0.28 -0.55 8.46 8.49 2i26P1 SER 33 HA -0.22 0.16 0.62 -0.75 4.49 4.30 2i26P1 SER 33 HB2 -0.08 -0.02 -0.07 -0.04 3.95 3.73 2i26P1 SER 33 HB3 -0.42 0.03 0.04 -0.04 3.93 3.54 2i26P1 THR 34 H -0.49 0.26 0.16 -0.55 8.28 7.66 2i26P1 THR 34 HA -0.46 0.31 0.99 -0.75 4.39 4.49 2i26P1 THR 34 HB -0.62 0.04 -0.07 -0.04 4.32 3.63 2i26P1 THR 34 HG23 -0.87 -0.01 -0.37 -0.04 1.22 -0.07 2i26P1 TYR 35 H -0.18 0.46 0.30 -0.55 8.29 8.32 2i26P1 TYR 35 HA -0.05 0.15 0.88 -0.75 4.56 4.78 2i26P1 TYR 35 HB2 0.01 0.02 -0.01 -0.04 3.06 3.04 2i26P1 TYR 35 HB3 -0.35 0.00 0.04 -0.04 2.98 2.63 2i26P1 TYR 35 HD2 -0.06 0.10 -0.12 -0.04 7.15 7.03 2i26P1 TYR 35 HE2 -0.03 -0.01 -0.15 -0.04 6.85 6.62 2i26P1 TRP 36 H 0.07 0.25 0.21 -0.55 7.97 7.96 2i26P1 TRP 36 HA 0.10 0.27 0.90 -0.75 4.62 5.14 2i26P1 TRP 36 HB2 -0.02 -0.01 0.02 -0.04 3.23 3.17 2i26P1 TRP 36 HB3 0.10 0.04 -0.04 -0.04 3.23 3.28 2i26P1 TRP 36 HD1 0.02 -0.00 -0.32 -0.04 7.22 6.88 2i26P1 TRP 36 HE1 0.22 0.00 -0.28 -0.04 10.20 10.09 2i26P1 TRP 36 HE3 0.17 0.06 -0.19 -0.04 7.59 7.58 2i26P1 TRP 36 HZ2 0.02 0.02 -0.48 -0.04 7.44 6.95 2i26P1 TRP 36 HZ3 0.03 -0.02 -0.23 -0.04 7.13 6.87 2i26P1 TRP 36 HH2 -0.15 0.05 -0.23 -0.04 7.19 6.82 2i26P1 TYR 37 H 0.43 0.65 0.36 -0.55 8.29 9.18 2i26P1 TYR 37 HA 0.12 0.26 1.04 -0.75 4.56 5.23 2i26P1 TYR 37 HB2 0.13 -0.01 -0.04 -0.04 3.06 3.10 2i26P1 TYR 37 HB3 0.06 0.01 -0.11 -0.04 2.98 2.90 2i26P1 TYR 37 HD2 0.15 0.05 -0.40 -0.04 7.15 6.91 2i26P1 TYR 37 HE2 0.05 0.00 -0.18 -0.04 6.85 6.69 2i26P1 ARG 38 H 0.10 0.61 0.34 -0.55 8.46 8.95 2i26P1 ARG 38 HA -0.29 0.36 1.04 -0.75 4.34 4.70 2i26P1 ARG 38 HB2 -0.77 0.00 -0.17 -0.04 1.90 0.92 2i26P1 ARG 38 HB3 -0.12 -0.05 -0.05 -0.04 1.80 1.54 2i26P1 ARG 38 HG2 -0.14 -0.12 -0.32 -0.04 1.67 1.06 2i26P1 ARG 38 HG3 -0.39 0.09 -0.31 -0.04 1.67 1.02 2i26P1 ARG 38 HD2 -0.09 0.19 -0.22 -0.04 3.22 3.06 2i26P1 ARG 38 HD3 -0.31 -0.02 -0.19 -0.04 3.22 2.66 2i26P1 LYS 39 H -0.13 0.81 0.36 -0.55 8.42 8.91 2i26P1 LYS 39 HA -0.04 0.14 0.94 -0.75 4.32 4.60 2i26P1 LYS 39 HB2 -0.04 -0.06 -0.04 -0.04 1.87 1.69 2i26P1 LYS 39 HB3 -0.04 -0.04 0.12 -0.04 1.79 1.79 2i26P1 LYS 39 HG2 -0.03 0.25 -0.20 -0.04 1.46 1.44 2i26P1 LYS 39 HG3 -0.03 -0.10 -0.12 -0.04 1.46 1.17 2i26P1 LYS 39 HD2 -0.02 -0.07 -0.07 -0.04 1.69 1.49 2i26P1 LYS 39 HD3 -0.03 0.04 -0.04 -0.04 1.68 1.61 2i26P1 LYS 39 HE2 -0.05 -0.05 -0.15 -0.04 2.99 2.70 2i26P1 LYS 39 HE3 -0.05 -0.01 -0.08 -0.04 2.99 2.81 2i26P1 LYS 40 H -0.03 0.14 0.09 -0.55 8.42 8.07 2i26P1 LYS 40 HA -0.03 0.22 0.55 -0.75 4.32 4.31 2i26P1 LYS 40 HB2 -0.01 -0.06 0.06 -0.04 1.87 1.81 2i26P1 LYS 40 HB3 -0.00 -0.00 0.01 -0.04 1.79 1.75 2i26P1 LYS 40 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.33 2i26P1 LYS 40 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 2i26P1 LYS 40 HD2 0.02 -0.08 0.06 -0.04 1.69 1.65 2i26P1 LYS 40 HD3 0.00 0.25 0.07 -0.04 1.68 1.96 2i26P1 LYS 40 HE2 0.05 0.57 0.16 -0.04 2.99 3.73 2i26P1 LYS 40 HE3 0.01 -0.08 -0.04 -0.04 2.99 2.83 2i26P1 SER 41 H 0.01 0.20 0.08 -0.55 8.46 8.20 2i26P1 SER 41 HA 0.00 0.03 0.26 -0.75 4.49 4.03 2i26P1 SER 41 HB2 0.01 -0.01 0.19 -0.04 3.95 4.10 2i26P1 SER 41 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 2i26P1 GLY 42 H -0.00 0.21 0.17 -0.55 8.43 8.26 2i26P1 GLY 42 HA2 -0.00 -0.04 0.35 -0.51 4.01 3.81 2i26P1 GLY 42 HA3 0.00 0.09 0.50 -0.51 4.01 4.09 2i26P1 SER 43 H -0.00 0.19 -0.53 -0.55 8.46 7.57 2i26P1 SER 43 HA -0.01 0.06 0.67 -0.75 4.49 4.46 2i26P1 SER 43 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.96 2i26P1 SER 43 HB3 -0.00 0.02 0.02 -0.04 3.93 3.93 2i26P1 THR 44 H -0.01 0.11 0.04 -0.55 8.28 7.87 2i26P1 THR 44 HA -0.02 0.27 0.76 -0.75 4.39 4.64 2i26P1 THR 44 HB -0.02 0.02 -0.02 -0.04 4.32 4.26 2i26P1 THR 44 HG23 -0.01 0.06 -0.07 -0.04 1.22 1.16 2i26P1 ASN 45 H -0.02 0.25 -0.11 -0.55 8.53 8.11 2i26P1 ASN 45 HA -0.03 0.12 0.69 -0.75 4.76 4.78 2i26P1 ASN 45 HB2 -0.01 0.01 0.01 -0.04 2.88 2.86 2i26P1 ASN 45 HB3 -0.01 0.05 0.09 -0.04 2.79 2.87 2i26P1 ASN 45 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 2i26P1 ASN 45 HD22 -0.01 0.04 -0.02 -0.04 7.74 7.71 2i26P1 GLU 46 H -0.04 0.13 0.08 -0.55 8.60 8.22 2i26P1 GLU 46 HA -0.02 0.13 0.55 -0.75 4.29 4.20 2i26P1 GLU 46 HB2 -0.09 -0.01 -0.00 -0.04 2.09 1.95 2i26P1 GLU 46 HB3 -0.09 -0.01 -0.02 -0.04 1.99 1.83 2i26P1 GLU 46 HG2 0.06 0.01 -0.22 -0.04 2.34 2.15 2i26P1 GLU 46 HG3 0.01 0.04 -0.33 -0.04 2.34 2.01 2i26P1 GLU 47 H 0.04 0.64 0.38 -0.55 8.60 9.12 2i26P1 GLU 47 HA 0.09 0.15 0.97 -0.75 4.29 4.74 2i26P1 GLU 47 HB2 0.03 -0.03 0.09 -0.04 2.09 2.14 2i26P1 GLU 47 HB3 0.02 0.03 0.05 -0.04 1.99 2.05 2i26P1 GLU 47 HG2 0.02 -0.08 -0.16 -0.04 2.34 2.07 2i26P1 GLU 47 HG3 0.02 0.16 -0.28 -0.04 2.34 2.20 2i26P1 SER 48 H 0.10 0.12 0.16 -0.55 8.46 8.29 2i26P1 SER 48 HA -0.01 0.18 0.78 -0.75 4.49 4.69 2i26P1 SER 48 HB2 0.06 -0.05 0.15 -0.04 3.95 4.06 2i26P1 SER 48 HB3 -0.00 0.03 -0.14 -0.04 3.93 3.78 2i26P1 ILE 49 H -0.08 0.67 0.34 -0.55 8.25 8.63 2i26P1 ILE 49 HA -0.20 0.10 0.81 -0.75 4.18 4.15 2i26P1 ILE 49 HB 0.02 -0.02 0.00 -0.04 1.89 1.85 2i26P1 ILE 49 HG12 -0.09 0.02 -0.16 -0.04 1.49 1.22 2i26P1 ILE 49 HG13 0.00 -0.02 -0.23 -0.04 1.21 0.92 2i26P1 ILE 49 HG23 -0.58 -0.02 -0.34 -0.04 0.93 -0.05 2i26P1 ILE 49 HD13 0.28 -0.03 -0.37 -0.04 0.88 0.72 2i26P1 SER 50 H -0.23 0.16 0.12 -0.55 8.46 7.96 2i26P1 SER 50 HA -0.04 0.05 0.68 -0.75 4.49 4.42 2i26P1 SER 50 HB2 -0.06 -0.04 0.13 -0.04 3.95 3.94 2i26P1 SER 50 HB3 -0.01 0.11 0.00 -0.04 3.93 3.99 2i26P1 LYS 51 H -0.01 0.10 0.17 -0.55 8.42 8.13 2i26P1 LYS 51 HA 0.02 0.08 0.56 -0.75 4.32 4.22 2i26P1 LYS 51 HB2 0.02 -0.03 0.14 -0.04 1.87 1.96 2i26P1 LYS 51 HB3 0.03 -0.01 0.08 -0.04 1.79 1.84 2i26P1 LYS 51 HG2 0.05 -0.01 -0.04 -0.04 1.46 1.42 2i26P1 LYS 51 HG3 0.05 0.06 0.04 -0.04 1.46 1.57 2i26P1 LYS 51 HD2 0.02 -0.01 0.05 -0.04 1.69 1.71 2i26P1 LYS 51 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 2i26P1 LYS 51 HE2 0.29 -0.05 -0.11 -0.04 2.99 3.08 2i26P1 LYS 51 HE3 0.11 0.03 0.02 -0.04 2.99 3.10 2i26P1 GLY 52 H 0.07 0.57 0.28 -0.55 8.43 8.81 2i26P1 GLY 52 HA2 0.04 -0.03 0.37 -0.51 4.01 3.87 2i26P1 GLY 52 HA3 0.04 0.15 0.78 -0.51 4.01 4.47 2i26P1 GLY 53 H 0.02 0.09 0.13 -0.55 8.43 8.13 2i26P1 GLY 53 HA2 0.01 0.02 0.35 -0.51 4.01 3.87 2i26P1 GLY 53 HA3 0.04 0.05 0.29 -0.51 4.01 3.88 2i26P1 ARG 54 H -0.04 0.13 0.20 -0.55 8.46 8.20 2i26P1 ARG 54 HA -0.13 0.03 0.29 -0.75 4.34 3.77 2i26P1 ARG 54 HB2 -0.55 0.02 0.07 -0.04 1.90 1.40 2i26P1 ARG 54 HB3 -0.31 0.21 0.20 -0.04 1.80 1.86 2i26P1 ARG 54 HG2 -0.10 -0.05 -0.01 -0.04 1.67 1.47 2i26P1 ARG 54 HG3 -0.09 -0.07 0.10 -0.04 1.67 1.57 2i26P1 ARG 54 HD2 -0.14 0.28 0.05 -0.04 3.22 3.37 2i26P1 ARG 54 HD3 -0.07 -0.07 0.02 -0.04 3.22 3.06 2i26P1 TYR 55 H 0.09 0.60 -0.61 -0.55 8.29 7.81 2i26P1 TYR 55 HA -0.11 0.23 0.98 -0.75 4.56 4.90 2i26P1 TYR 55 HB2 -0.06 0.05 0.14 -0.04 3.06 3.15 2i26P1 TYR 55 HB3 -0.14 -0.06 -0.08 -0.04 2.98 2.66 2i26P1 TYR 55 HD2 -0.04 0.09 -0.05 -0.04 7.15 7.11 2i26P1 TYR 55 HE2 0.05 -0.02 -0.07 -0.04 6.85 6.78 2i26P1 VAL 56 H -0.08 0.91 0.31 -0.55 8.24 8.83 2i26P1 VAL 56 HA -0.02 0.08 0.76 -0.75 4.13 4.20 2i26P1 VAL 56 HB -0.06 -0.05 0.12 -0.04 2.12 2.09 2i26P1 VAL 56 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.80 2i26P1 VAL 56 HG23 -0.05 0.03 -0.19 -0.04 0.95 0.70 2i26P1 GLU 57 H -0.01 0.17 0.19 -0.55 8.60 8.41 2i26P1 GLU 57 HA -0.05 0.31 1.00 -0.75 4.29 4.80 2i26P1 GLU 57 HB2 0.01 -0.04 -0.02 -0.04 2.09 2.00 2i26P1 GLU 57 HB3 0.06 -0.04 0.07 -0.04 1.99 2.04 2i26P1 GLU 57 HG2 0.23 0.04 -0.27 -0.04 2.34 2.30 2i26P1 GLU 57 HG3 0.37 0.07 -0.06 -0.04 2.34 2.67 2i26P1 THR 58 H 0.08 0.56 0.30 -0.55 8.28 8.68 2i26P1 THR 58 HA 0.06 0.16 0.92 -0.75 4.39 4.78 2i26P1 THR 58 HB 0.06 -0.08 0.09 -0.04 4.32 4.35 2i26P1 THR 58 HG23 0.05 -0.00 -0.14 -0.04 1.22 1.08 2i26P1 VAL 59 H 0.07 0.27 0.15 -0.55 8.24 8.18 2i26P1 VAL 59 HA 0.20 0.23 1.08 -0.75 4.13 4.88 2i26P1 VAL 59 HB 0.03 -0.01 0.12 -0.04 2.12 2.21 2i26P1 VAL 59 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.78 2i26P1 VAL 59 HG23 0.08 0.01 -0.21 -0.04 0.95 0.78 2i26P1 ASN 60 H 0.13 0.68 0.10 -0.55 8.53 8.89 2i26P1 ASN 60 HA 0.04 0.17 0.79 -0.75 4.76 5.00 2i26P1 ASN 60 HB2 0.06 0.03 0.12 -0.04 2.88 3.05 2i26P1 ASN 60 HB3 0.04 -0.11 0.15 -0.04 2.79 2.83 2i26P1 ASN 60 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 2i26P1 ASN 60 HD22 0.03 -0.04 0.02 -0.04 7.74 7.71 2i26P1 SER 61 H 0.02 0.27 -0.03 -0.55 8.46 8.16 2i26P1 SER 61 HA 0.02 0.05 0.45 -0.75 4.49 4.25 2i26P1 SER 61 HB2 -0.02 0.05 0.23 -0.04 3.95 4.18 2i26P1 SER 61 HB3 -0.03 0.07 0.09 -0.04 3.93 4.02 2i26P1 GLY 62 H 0.02 0.03 -0.32 -0.55 8.43 7.61 2i26P1 GLY 62 HA2 0.01 0.17 0.77 -0.51 4.01 4.45 2i26P1 GLY 62 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 2i26P1 SER 63 H 0.03 0.19 -0.02 -0.55 8.46 8.12 2i26P1 SER 63 HA 0.03 0.17 0.68 -0.75 4.49 4.61 2i26P1 SER 63 HB2 0.04 0.00 0.16 -0.04 3.95 4.11 2i26P1 SER 63 HB3 0.05 -0.02 0.03 -0.04 3.93 3.95 2i26P1 LYS 64 H 0.04 -0.02 -0.16 -0.55 8.42 7.72 2i26P1 LYS 64 HA 0.05 -0.03 0.28 -0.75 4.32 3.87 2i26P1 LYS 64 HB2 0.05 0.12 0.12 -0.04 1.87 2.12 2i26P1 LYS 64 HB3 0.04 -0.02 0.14 -0.04 1.79 1.91 2i26P1 LYS 64 HG2 0.02 -0.00 -0.30 -0.04 1.46 1.14 2i26P1 LYS 64 HG3 0.02 0.06 -0.27 -0.04 1.46 1.23 2i26P1 LYS 64 HD2 0.01 0.04 -0.07 -0.04 1.69 1.63 2i26P1 LYS 64 HD3 0.00 -0.18 -0.01 -0.04 1.68 1.45 2i26P1 LYS 64 HE2 0.00 0.04 -0.20 -0.04 2.99 2.78 2i26P1 LYS 64 HE3 -0.00 -0.05 -0.46 -0.04 2.99 2.44 2i26P1 SER 65 H 0.11 0.17 -0.27 -0.55 8.46 7.92 2i26P1 SER 65 HA 0.21 0.27 1.08 -0.75 4.49 5.30 2i26P1 SER 65 HB2 0.06 0.03 0.15 -0.04 3.95 4.15 2i26P1 SER 65 HB3 0.06 0.04 0.03 -0.04 3.93 4.03 2i26P1 PHE 66 H -0.00 0.68 0.36 -0.55 8.34 8.82 2i26P1 PHE 66 HA 0.10 0.05 0.59 -0.75 4.62 4.60 2i26P1 PHE 66 HB2 0.18 0.09 0.08 -0.04 3.15 3.46 2i26P1 PHE 66 HB3 0.07 0.02 0.08 -0.04 3.06 3.18 2i26P1 PHE 66 HD2 0.14 -0.02 -0.44 -0.04 7.28 6.92 2i26P1 PHE 66 HE2 -0.39 0.03 -0.20 -0.04 7.38 6.79 2i26P1 PHE 66 HZ -0.23 -0.00 -0.30 -0.04 7.32 6.75 2i26P1 SER 67 H 0.22 0.59 0.40 -0.55 8.46 9.12 2i26P1 SER 67 HA 0.17 0.30 1.23 -0.75 4.49 5.43 2i26P1 SER 67 HB2 -0.01 0.12 0.05 -0.04 3.95 4.08 2i26P1 SER 67 HB3 0.04 -0.07 -0.06 -0.04 3.93 3.81 2i26P1 LEU 68 H -0.27 0.65 0.35 -0.55 8.37 8.56 2i26P1 LEU 68 HA -0.36 0.20 0.70 -0.75 4.35 4.14 2i26P1 LEU 68 HB2 -2.35 0.01 -0.06 -0.04 1.64 -0.80 2i26P1 LEU 68 HB3 -1.32 -0.04 0.09 -0.04 1.64 0.33 2i26P1 LEU 68 HG -0.42 -0.00 -0.39 -0.04 1.64 0.79 2i26P1 LEU 68 HD13 -0.36 0.01 -0.24 -0.04 0.93 0.30 2i26P1 LEU 68 HD23 -0.73 -0.00 -0.17 -0.04 0.89 -0.05 2i26P1 ARG 69 H -0.18 0.89 0.31 -0.55 8.46 8.92 2i26P1 ARG 69 HA -0.15 0.27 1.11 -0.75 4.34 4.81 2i26P1 ARG 69 HB2 -0.09 -0.05 -0.01 -0.04 1.90 1.72 2i26P1 ARG 69 HB3 -0.09 -0.03 0.16 -0.04 1.80 1.80 2i26P1 ARG 69 HG2 -0.10 0.03 -0.19 -0.04 1.67 1.37 2i26P1 ARG 69 HG3 -0.08 -0.00 -0.09 -0.04 1.67 1.46 2i26P1 ARG 69 HD2 -0.05 -0.02 -0.08 -0.04 3.22 3.03 2i26P1 ARG 69 HD3 -0.06 -0.02 -0.08 -0.04 3.22 3.02 2i26P1 ILE 70 H -0.17 0.63 0.29 -0.55 8.25 8.45 2i26P1 ILE 70 HA -0.25 0.34 1.10 -0.75 4.18 4.62 2i26P1 ILE 70 HB -0.18 -0.11 0.11 -0.04 1.89 1.67 2i26P1 ILE 70 HG12 -0.10 -0.00 -0.28 -0.04 1.49 1.07 2i26P1 ILE 70 HG13 -0.24 0.00 -0.17 -0.04 1.21 0.76 2i26P1 ILE 70 HG23 -0.34 0.04 -0.13 -0.04 0.93 0.45 2i26P1 ILE 70 HD13 -0.17 0.00 -0.14 -0.04 0.88 0.52 2i26P1 ASN 71 H -0.20 0.67 0.29 -0.55 8.53 8.74 2i26P1 ASN 71 HA -0.10 0.10 1.01 -0.75 4.76 5.01 2i26P1 ASN 71 HB2 -0.11 0.03 0.09 -0.04 2.88 2.85 2i26P1 ASN 71 HB3 -0.08 -0.03 0.09 -0.04 2.79 2.73 2i26P1 ASN 71 HD21 -0.06 -0.03 -0.10 -0.04 7.03 6.79 2i26P1 ASN 71 HD22 -0.08 0.07 -0.06 -0.04 7.74 7.62 2i26P1 ASP 72 H -0.07 0.18 0.08 -0.55 8.40 8.04 2i26P1 ASP 72 HA -0.05 0.13 0.33 -0.75 4.63 4.29 2i26P1 ASP 72 HB2 -0.08 0.10 -0.06 -0.04 2.71 2.63 2i26P1 ASP 72 HB3 -0.05 -0.03 0.13 -0.04 2.70 2.71 2i26P1 LEU 73 H -0.06 0.59 -0.04 -0.55 8.37 8.32 2i26P1 LEU 73 HA -0.05 0.08 0.17 -0.75 4.35 3.80 2i26P1 LEU 73 HB2 -0.04 -0.03 -0.08 -0.04 1.64 1.46 2i26P1 LEU 73 HB3 -0.02 -0.02 -0.23 -0.04 1.64 1.33 2i26P1 LEU 73 HG -0.08 0.13 -0.22 -0.04 1.64 1.44 2i26P1 LEU 73 HD13 -0.05 -0.04 -0.44 -0.04 0.93 0.35 2i26P1 LEU 73 HD23 -0.07 0.00 -0.19 -0.04 0.89 0.59 2i26P1 THR 74 H -0.01 0.17 0.19 -0.55 8.28 8.08 2i26P1 THR 74 HA -0.00 0.17 0.59 -0.75 4.39 4.39 2i26P1 THR 74 HB 0.00 -0.04 0.20 -0.04 4.32 4.45 2i26P1 THR 74 HG23 -0.01 0.08 -0.08 -0.04 1.22 1.17 2i26P1 VAL 75 H 0.01 0.18 0.08 -0.55 8.24 7.97 2i26P1 VAL 75 HA 0.02 0.16 0.48 -0.75 4.13 4.04 2i26P1 VAL 75 HB 0.02 0.05 0.15 -0.04 2.12 2.30 2i26P1 VAL 75 HG13 0.01 0.05 0.04 -0.04 0.97 1.02 2i26P1 VAL 75 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 2i26P1 GLU 76 H 0.02 -0.03 -0.51 -0.55 8.60 7.54 2i26P1 GLU 76 HA 0.04 0.15 0.52 -0.75 4.29 4.24 2i26P1 GLU 76 HB2 0.04 -0.03 0.02 -0.04 2.09 2.08 2i26P1 GLU 76 HB3 0.05 0.06 0.06 -0.04 1.99 2.12 2i26P1 GLU 76 HG2 0.02 0.03 -0.03 -0.04 2.34 2.33 2i26P1 GLU 76 HG3 0.02 -0.07 -0.01 -0.04 2.34 2.24 2i26P1 ASP 77 H 0.05 0.33 -0.18 -0.55 8.40 8.06 2i26P1 ASP 77 HA 0.16 0.19 0.60 -0.75 4.63 4.83 2i26P1 ASP 77 HB2 0.06 0.02 -0.04 -0.04 2.71 2.71 2i26P1 ASP 77 HB3 0.15 0.01 0.01 -0.04 2.70 2.83 2i26P1 SER 78 H 0.07 0.19 -0.44 -0.55 8.46 7.73 2i26P1 SER 78 HA 0.12 0.07 0.37 -0.75 4.49 4.29 2i26P1 SER 78 HB2 0.04 0.06 0.15 -0.04 3.95 4.17 2i26P1 SER 78 HB3 0.05 0.05 0.23 -0.04 3.93 4.22 2i26P1 GLY 79 H 0.12 0.54 0.40 -0.55 8.43 8.94 2i26P1 GLY 79 HA2 0.02 -0.09 0.34 -0.51 4.01 3.77 2i26P1 GLY 79 HA3 -0.03 0.23 0.85 -0.51 4.01 4.55 2i26P1 THR 80 H -0.05 0.64 0.38 -0.55 8.28 8.70 2i26P1 THR 80 HA 0.15 0.36 1.16 -0.75 4.39 5.31 2i26P1 THR 80 HB 0.00 -0.05 0.09 -0.04 4.32 4.32 2i26P1 THR 80 HG23 0.06 0.01 -0.19 -0.04 1.22 1.06 2i26P1 TYR 81 H 0.26 0.42 0.35 -0.55 8.29 8.77 2i26P1 TYR 81 HA 0.17 0.34 1.05 -0.75 4.56 5.37 2i26P1 TYR 81 HB2 0.14 0.03 0.15 -0.04 3.06 3.34 2i26P1 TYR 81 HB3 0.25 -0.04 -0.06 -0.04 2.98 3.09 2i26P1 TYR 81 HD2 0.13 0.06 -0.17 -0.04 7.15 7.13 2i26P1 TYR 81 HE2 0.10 0.06 -0.18 -0.04 6.85 6.78 2i26P1 ARG 82 H 0.35 0.76 0.39 -0.55 8.46 9.40 2i26P1 ARG 82 HA 0.21 0.03 0.85 -0.75 4.34 4.68 2i26P1 ARG 82 HB2 0.19 -0.04 -0.05 -0.04 1.90 1.97 2i26P1 ARG 82 HB3 0.26 0.11 -0.04 -0.04 1.80 2.08 2i26P1 ARG 82 HG2 0.11 0.01 -0.14 -0.04 1.67 1.61 2i26P1 ARG 82 HG3 0.08 -0.10 -0.51 -0.04 1.67 1.11 2i26P1 ARG 82 HD2 0.01 0.28 -0.11 -0.04 3.22 3.36 2i26P1 ARG 82 HD3 -0.04 -0.01 -0.18 -0.04 3.22 2.95 2i26P1 CYS 83 H 0.00 0.06 0.19 -0.55 8.50 8.20 2i26P1 CYS 83 HA -0.52 0.30 0.96 -0.75 4.58 4.56 2i26P1 CYS 83 HB2 -1.01 0.07 0.04 -0.04 2.97 2.03 2i26P1 CYS 83 HB3 -1.46 -0.02 -0.02 -0.04 2.97 1.42 2i26P1 LYS 84 H -0.14 0.46 0.23 -0.55 8.42 8.43 2i26P1 LYS 84 HA -0.11 0.24 0.81 -0.75 4.32 4.50 2i26P1 LYS 84 HB2 -0.19 -0.06 -0.17 -0.04 1.87 1.41 2i26P1 LYS 84 HB3 0.14 -0.14 -0.01 -0.04 1.79 1.74 2i26P1 LYS 84 HG2 -0.18 0.27 -0.19 -0.04 1.46 1.33 2i26P1 LYS 84 HG3 -0.62 0.26 0.00 -0.04 1.46 1.06 2i26P1 LYS 84 HD2 -0.69 0.06 -0.13 -0.04 1.69 0.89 2i26P1 LYS 84 HD3 -0.53 -0.16 -0.12 -0.04 1.68 0.83 2i26P1 LYS 84 HE2 -0.18 -0.12 -0.05 -0.04 2.99 2.60 2i26P1 LYS 84 HE3 -0.13 -0.15 -0.15 -0.04 2.99 2.51 2i26P1 PRO 85 HA -0.19 0.11 0.80 -0.51 4.44 4.66 2i26P1 PRO 85 HB2 -0.05 0.01 -0.07 -0.04 2.28 2.14 2i26P1 PRO 85 HB3 0.01 -0.05 -0.01 -0.04 2.02 1.93 2i26P1 PRO 85 HG2 -0.03 0.22 0.02 -0.04 2.03 2.20 2i26P1 PRO 85 HG3 0.02 -0.03 -0.04 -0.04 2.03 1.95 2i26P1 PRO 85 HD2 -0.10 0.50 0.27 -0.04 3.68 4.31 2i26P1 PRO 85 HD3 0.02 -0.03 0.02 -0.04 3.65 3.62 2i26P1 GLU 86 H -0.10 0.66 0.35 -0.55 8.60 8.96 2i26P1 GLU 86 HA 0.02 0.22 0.52 -0.75 4.29 4.29 2i26P1 GLU 86 HB2 0.21 0.10 -0.03 -0.04 2.09 2.33 2i26P1 GLU 86 HB3 0.04 -0.16 0.11 -0.04 1.99 1.94 2i26P1 GLU 86 HG2 0.02 -0.13 -0.33 -0.04 2.34 1.86 2i26P1 GLU 86 HG3 0.04 0.08 -0.06 -0.04 2.34 2.36 2i26P1 SER 87 H 0.04 0.32 -0.01 -0.55 8.46 8.26 2i26P1 SER 87 HA 0.01 0.12 0.83 -0.75 4.49 4.70 2i26P1 SER 87 HB2 0.02 0.03 -0.09 -0.04 3.95 3.87 2i26P1 SER 87 HB3 0.09 -0.05 0.05 -0.04 3.93 3.97 2i26P1 ARG 88 H 0.02 0.13 0.06 -0.55 8.46 8.11 2i26P1 ARG 88 HA -0.12 0.19 0.90 -0.75 4.34 4.56 2i26P1 ARG 88 HB2 -0.02 -0.03 0.06 -0.04 1.90 1.87 2i26P1 ARG 88 HB3 -0.07 0.07 -0.06 -0.04 1.80 1.69 2i26P1 ARG 88 HG2 -0.08 0.06 -0.06 -0.04 1.67 1.54 2i26P1 ARG 88 HG3 -0.03 -0.06 -0.18 -0.04 1.67 1.37 2i26P1 ARG 88 HD2 -0.04 -0.01 -0.05 -0.04 3.22 3.08 2i26P1 ARG 88 HD3 -0.05 0.02 -0.04 -0.04 3.22 3.11 2i26P1 TYR 89 H -0.55 0.30 0.19 -0.55 8.29 7.68 2i26P1 TYR 89 HA -0.02 0.13 0.82 -0.75 4.56 4.73 2i26P1 TYR 89 HB2 -0.03 0.15 0.03 -0.04 3.06 3.17 2i26P1 TYR 89 HB3 -0.04 -0.01 -0.07 -0.04 2.98 2.82 2i26P1 TYR 89 HD2 -0.01 0.15 -0.41 -0.04 7.15 6.84 2i26P1 TYR 89 HE2 0.09 0.10 -0.12 -0.04 6.85 6.88 2i26P1 GLY 90 H 0.11 0.08 0.14 -0.55 8.43 8.21 2i26P1 GLY 90 HA2 -0.00 0.15 0.70 -0.51 4.01 4.35 2i26P1 GLY 90 HA3 0.04 -0.01 0.34 -0.51 4.01 3.86 2i26P1 SER 91 H 0.09 0.04 0.12 -0.55 8.46 8.17 2i26P1 SER 91 HA 0.12 0.21 0.81 -0.75 4.49 4.88 2i26P1 SER 91 HB2 0.09 -0.01 0.13 -0.04 3.95 4.12 2i26P1 SER 91 HB3 0.06 0.02 0.06 -0.04 3.93 4.02 2i26P1 TYR 92 H 0.24 0.11 0.10 -0.55 8.29 8.19 2i26P1 TYR 92 HA 0.22 0.06 0.19 -0.75 4.56 4.28 2i26P1 TYR 92 HB2 0.07 0.04 0.10 -0.04 3.06 3.23 2i26P1 TYR 92 HB3 0.02 -0.01 0.10 -0.04 2.98 3.05 2i26P1 TYR 92 HD2 0.10 0.02 -0.07 -0.04 7.15 7.15 2i26P1 TYR 92 HE2 0.02 0.03 -0.05 -0.04 6.85 6.80 2i26P1 ASP 93 H -0.91 0.21 0.15 -0.55 8.40 7.31 2i26P1 ASP 93 HA -0.43 0.13 0.54 -0.75 4.63 4.13 2i26P1 ASP 93 HB2 -0.26 0.14 0.05 -0.04 2.71 2.61 2i26P1 ASP 93 HB3 -0.61 -0.02 0.16 -0.04 2.70 2.19 2i26P1 ALA 94 H -0.44 0.23 0.07 -0.55 8.40 7.71 2i26P1 ALA 94 HA -0.49 0.10 0.33 -0.75 4.34 3.52 2i26P1 ALA 94 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 2i26P1 GLU 95 H -0.21 0.06 -0.12 -0.55 8.60 7.79 2i26P1 GLU 95 HA -0.09 0.15 0.57 -0.75 4.29 4.17 2i26P1 GLU 95 HB2 -0.08 0.04 0.10 -0.04 2.09 2.11 2i26P1 GLU 95 HB3 -0.12 -0.07 0.07 -0.04 1.99 1.82 2i26P1 GLU 95 HG2 -0.07 -0.00 -0.23 -0.04 2.34 1.99 2i26P1 GLU 95 HG3 -0.05 0.10 0.06 -0.04 2.34 2.40 2i26P1 CYS 96 H -0.31 0.07 -0.21 -0.55 8.50 7.50 2i26P1 CYS 96 HA -0.09 0.14 0.56 -0.75 4.58 4.43 2i26P1 CYS 96 HB2 -0.53 0.02 0.01 -0.04 2.97 2.43 2i26P1 CYS 96 HB3 -0.05 0.08 -0.05 -0.04 2.97 2.91 2i26P1 ALA 97 H -0.52 0.54 0.04 -0.55 8.40 7.92 2i26P1 ALA 97 HA 0.09 0.04 0.49 -0.75 4.34 4.21 2i26P1 ALA 97 HB3 -0.05 0.06 0.09 -0.04 1.41 1.47 2i26P1 ALA 98 H -0.06 0.48 -0.24 -0.55 8.40 8.02 2i26P1 ALA 98 HA 0.01 -0.01 0.21 -0.75 4.34 3.80 2i26P1 ALA 98 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 2i26P1 LEU 99 H -0.03 0.35 -0.14 -0.55 8.37 8.00 2i26P1 LEU 99 HA -0.01 -0.00 0.38 -0.75 4.35 3.97 2i26P1 LEU 99 HB2 -0.02 0.02 0.13 -0.04 1.64 1.72 2i26P1 LEU 99 HB3 -0.02 0.05 0.15 -0.04 1.64 1.78 2i26P1 LEU 99 HG -0.01 0.01 -0.23 -0.04 1.64 1.38 2i26P1 LEU 99 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 2i26P1 LEU 99 HD23 -0.01 -0.03 -0.11 -0.04 0.89 0.70 2i26P1 ASN 100 H 0.02 0.52 -0.42 -0.55 8.53 8.10 2i26P1 ASN 100 HA -0.01 0.14 0.61 -0.75 4.76 4.74 2i26P1 ASN 100 HB2 0.07 0.17 0.21 -0.04 2.88 3.29 2i26P1 ASN 100 HB3 0.03 -0.09 0.14 -0.04 2.79 2.83 2i26P1 ASN 100 HD21 0.18 0.12 0.12 -0.04 7.03 7.41 2i26P1 ASN 100 HD22 0.14 0.48 0.10 -0.04 7.74 8.42 2i26P1 ASP 101 H -0.01 0.54 -0.16 -0.55 8.40 8.23 2i26P1 ASP 101 HA -0.05 0.19 0.96 -0.75 4.63 4.98 2i26P1 ASP 101 HB2 0.02 -0.00 0.01 -0.04 2.71 2.70 2i26P1 ASP 101 HB3 0.03 -0.07 0.12 -0.04 2.70 2.73 2i26P1 GLN 102 H -0.03 0.25 -0.05 -0.55 8.47 8.09 2i26P1 GLN 102 HA 0.07 0.03 0.75 -0.75 4.36 4.45 2i26P1 GLN 102 HB2 -0.01 0.08 0.13 -0.04 2.15 2.31 2i26P1 GLN 102 HB3 0.02 -0.00 0.01 -0.04 2.02 2.01 2i26P1 GLN 102 HG2 0.03 -0.03 0.03 -0.04 2.40 2.39 2i26P1 GLN 102 HG3 0.01 0.00 -0.03 -0.04 2.39 2.33 2i26P1 GLN 102 HE21 0.01 0.16 0.02 -0.04 6.97 7.11 2i26P1 GLN 102 HE22 0.02 -0.06 0.02 -0.04 7.69 7.63 2i26P1 TYR 103 H 0.24 0.14 0.22 -0.55 8.29 8.34 2i26P1 TYR 103 HA 0.01 0.20 0.94 -0.75 4.56 4.96 2i26P1 TYR 103 HB2 -0.01 -0.03 0.05 -0.04 3.06 3.03 2i26P1 TYR 103 HB3 0.01 0.00 0.07 -0.04 2.98 3.02 2i26P1 TYR 103 HD2 -0.00 -0.01 -0.16 -0.04 7.15 6.94 2i26P1 TYR 103 HE2 -0.31 -0.02 -0.13 -0.04 6.85 6.34 2i26P1 GLY 104 H 0.09 0.48 0.25 -0.55 8.43 8.71 2i26P1 GLY 104 HA2 0.04 0.15 0.56 -0.51 4.01 4.25 2i26P1 GLY 104 HA3 0.04 -0.12 0.39 -0.51 4.01 3.80 2i26P1 GLY 105 H 0.04 0.09 0.26 -0.55 8.43 8.27 2i26P1 GLY 105 HA2 0.04 0.10 0.55 -0.51 4.01 4.18 2i26P1 GLY 105 HA3 0.04 0.01 0.41 -0.51 4.01 3.95 2i26P1 GLY 106 H 0.07 -0.12 -0.23 -0.55 8.43 7.60 2i26P1 GLY 106 HA2 0.13 0.27 0.45 -0.51 4.01 4.35 2i26P1 GLY 106 HA3 0.07 0.12 0.52 -0.51 4.01 4.21 2i26P1 THR 107 H 0.19 0.49 0.33 -0.55 8.28 8.74 2i26P1 THR 107 HA 0.08 0.33 0.82 -0.75 4.39 4.87 2i26P1 THR 107 HB 0.16 -0.10 0.06 -0.04 4.32 4.39 2i26P1 THR 107 HG23 0.03 -0.02 -0.41 -0.04 1.22 0.78 2i26P1 VAL 108 H 0.07 0.55 0.27 -0.55 8.24 8.58 2i26P1 VAL 108 HA 0.12 0.16 0.82 -0.75 4.13 4.47 2i26P1 VAL 108 HB 0.05 -0.06 0.28 -0.04 2.12 2.35 2i26P1 VAL 108 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.85 2i26P1 VAL 108 HG23 0.05 0.04 0.01 -0.04 0.95 1.01 2i26P1 VAL 109 H 0.18 0.83 0.41 -0.55 8.24 9.11 2i26P1 VAL 109 HA 0.05 0.15 0.80 -0.75 4.13 4.38 2i26P1 VAL 109 HB 0.26 0.13 0.13 -0.04 2.12 2.60 2i26P1 VAL 109 HG13 0.02 -0.04 -0.32 -0.04 0.97 0.59 2i26P1 VAL 109 HG23 -0.06 -0.00 -0.20 -0.04 0.95 0.65 2i26P1 THR 110 H 0.03 0.60 0.34 -0.55 8.28 8.70 2i26P1 THR 110 HA 0.04 0.07 0.70 -0.75 4.39 4.45 2i26P1 THR 110 HB 0.02 -0.03 0.15 -0.04 4.32 4.42 2i26P1 THR 110 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 2i26P1 VAL 111 H 0.03 0.23 0.03 -0.55 8.24 7.98 2i26P1 VAL 111 HA 0.01 0.25 0.75 -0.75 4.13 4.39 2i26P1 VAL 111 HB 0.02 -0.02 -0.25 -0.04 2.12 1.83 2i26P1 VAL 111 HG13 -0.00 -0.01 -0.60 -0.04 0.97 0.31 2i26P1 VAL 111 HG23 0.02 -0.00 -0.39 -0.04 0.95 0.53 2i26P1 ASN 112 H 0.00 0.79 0.33 -0.55 8.53 9.11 2i26P1 ASN 112 HA 0.01 0.12 0.68 -0.75 4.76 4.81 2i26P1 ASN 112 HB2 0.00 -0.03 0.01 -0.04 2.88 2.82 2i26P1 ASN 112 HB3 0.00 -0.01 -0.01 -0.04 2.79 2.74 2i26P1 ASN 112 HD21 0.00 0.00 -0.08 -0.04 7.03 6.91 2i26P1 ASN 112 HD22 0.00 -0.03 -0.14 -0.04 7.74 7.54 2i26P1 ALA 113 H 0.00 0.31 0.15 -0.55 8.40 8.32 2i26P1 ALA 113 HA -0.00 0.06 0.80 -0.75 4.34 4.45 2i26P1 ALA 113 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2i26P1 ALA 114 H -0.00 0.16 0.06 -0.55 8.40 8.07 2i26P1 ALA 114 HA 0.00 -0.06 0.13 -0.75 4.34 3.65 2i26P1 ALA 114 HB3 0.00 0.10 0.26 -0.04 1.41 1.74 2i26P1 ALA 115 H -0.00 0.15 0.03 -0.55 8.40 8.03 2i26P1 ALA 115 HA -0.00 0.06 0.21 -0.75 4.34 3.85 2i26P1 ALA 115 HB3 -0.00 0.04 -0.11 -0.04 1.41 1.30