============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 34 0.840 44.855 37.389 82.202 -99.200 -91.000 TRP 35 1.040 50.497 31.568 78.882 -99.200 -91.000 TRP6 35 1.020 50.932 29.269 79.288 -99.200 -91.000 TYR 36 0.840 49.746 35.214 86.247 -99.200 -91.000 TYR 54 0.840 58.854 35.337 76.771 -99.200 -91.000 PHE 65 1.000 45.483 28.840 78.240 -99.200 -91.000 TYR 80 0.840 58.281 29.896 82.226 -99.200 -91.000 TYR 88 0.840 30.732 34.868 85.386 -99.200 -91.000 TYR 91 0.840 28.250 34.046 90.855 -99.200 -91.000 TYR 102 0.840 47.012 31.260 89.434 -99.200 -91.000 HIS 115 0.900 83.629 22.790 75.041 -99.200 -91.000 HIS 116 0.900 77.475 19.803 77.321 -99.200 -91.000 HIS 117 0.900 75.401 24.548 69.576 -99.200 -91.000 HIS 118 0.900 70.286 24.376 69.315 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i26N1 ARG 2 HA 0.02 -0.05 0.20 -0.75 4.34 3.76 2i26N1 ARG 2 HB2 0.02 -0.02 0.03 -0.04 1.90 1.89 2i26N1 ARG 2 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 2i26N1 ARG 2 HG2 0.02 -0.03 -0.47 -0.04 1.67 1.15 2i26N1 ARG 2 HG3 0.02 0.03 -0.10 -0.04 1.67 1.58 2i26N1 ARG 2 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 2i26N1 ARG 2 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 2i26N1 VAL 3 H 0.03 0.20 0.07 -0.55 8.24 7.99 2i26N1 VAL 3 HA 0.04 0.18 0.77 -0.75 4.13 4.37 2i26N1 VAL 3 HB 0.04 0.11 -0.10 -0.04 2.12 2.12 2i26N1 VAL 3 HG13 0.02 -0.05 -0.29 -0.04 0.97 0.60 2i26N1 VAL 3 HG23 0.03 0.04 -0.20 -0.04 0.95 0.78 2i26N1 ASP 4 H 0.03 0.83 0.39 -0.55 8.40 9.10 2i26N1 ASP 4 HA 0.02 0.12 1.01 -0.75 4.63 5.02 2i26N1 ASP 4 HB2 0.02 0.05 0.22 -0.04 2.71 2.96 2i26N1 ASP 4 HB3 0.02 -0.02 -0.03 -0.04 2.70 2.63 2i26N1 GLN 5 H 0.02 0.17 0.24 -0.55 8.47 8.36 2i26N1 GLN 5 HA 0.00 0.40 1.02 -0.75 4.36 5.03 2i26N1 GLN 5 HB2 -0.00 -0.07 0.06 -0.04 2.15 2.09 2i26N1 GLN 5 HB3 0.04 -0.15 0.25 -0.04 2.02 2.12 2i26N1 GLN 5 HG2 0.08 0.21 -0.32 -0.04 2.40 2.33 2i26N1 GLN 5 HG3 0.11 0.13 -0.09 -0.04 2.39 2.50 2i26N1 GLN 5 HE21 0.27 0.57 -0.03 -0.04 6.97 7.74 2i26N1 GLN 5 HE22 0.22 0.07 -0.21 -0.04 7.69 7.74 2i26N1 THR 6 H 0.03 0.53 0.38 -0.55 8.28 8.67 2i26N1 THR 6 HA 0.03 0.12 0.88 -0.75 4.39 4.66 2i26N1 THR 6 HB 0.01 -0.05 0.18 -0.04 4.32 4.41 2i26N1 THR 6 HG23 0.02 0.00 -0.15 -0.04 1.22 1.04 2i26N1 PRO 7 HA 0.02 0.04 0.43 -0.51 4.44 4.41 2i26N1 PRO 7 HB2 0.01 -0.03 0.21 -0.04 2.28 2.43 2i26N1 PRO 7 HB3 0.01 -0.01 0.17 -0.04 2.02 2.15 2i26N1 PRO 7 HG2 0.01 0.09 -0.23 -0.04 2.03 1.85 2i26N1 PRO 7 HG3 -0.01 -0.00 0.08 -0.04 2.03 2.07 2i26N1 PRO 7 HD2 0.00 0.08 0.38 -0.04 3.68 4.10 2i26N1 PRO 7 HD3 -0.01 0.15 0.12 -0.04 3.65 3.86 2i26N1 GLN 8 H 0.02 0.05 0.21 -0.55 8.47 8.20 2i26N1 GLN 8 HA 0.04 0.35 0.74 -0.75 4.36 4.74 2i26N1 GLN 8 HB2 0.02 -0.08 0.21 -0.04 2.15 2.26 2i26N1 GLN 8 HB3 0.03 -0.01 0.06 -0.04 2.02 2.06 2i26N1 GLN 8 HG2 0.03 0.08 0.08 -0.04 2.40 2.55 2i26N1 GLN 8 HG3 0.03 0.05 0.03 -0.04 2.39 2.46 2i26N1 GLN 8 HE21 0.02 -0.03 0.04 -0.04 6.97 6.96 2i26N1 GLN 8 HE22 0.02 0.05 0.06 -0.04 7.69 7.78 2i26N1 THR 9 H 0.02 0.12 0.18 -0.55 8.28 8.05 2i26N1 THR 9 HA 0.04 0.32 0.95 -0.75 4.39 4.95 2i26N1 THR 9 HB 0.02 0.03 0.10 -0.04 4.32 4.43 2i26N1 THR 9 HG23 0.03 -0.02 -0.14 -0.04 1.22 1.04 2i26N1 ILE 10 H 0.02 0.66 0.31 -0.55 8.25 8.69 2i26N1 ILE 10 HA 0.00 0.07 0.59 -0.75 4.18 4.09 2i26N1 ILE 10 HB -0.00 0.04 0.01 -0.04 1.89 1.90 2i26N1 ILE 10 HG12 -0.02 -0.01 0.05 -0.04 1.49 1.47 2i26N1 ILE 10 HG13 -0.01 0.07 -0.40 -0.04 1.21 0.84 2i26N1 ILE 10 HG23 -0.03 -0.02 -0.26 -0.04 0.93 0.57 2i26N1 ILE 10 HD13 -0.06 0.01 -0.15 -0.04 0.88 0.64 2i26N1 THR 11 H 0.00 0.23 0.14 -0.55 8.28 8.10 2i26N1 THR 11 HA 0.01 0.20 0.93 -0.75 4.39 4.78 2i26N1 THR 11 HB 0.01 -0.02 0.15 -0.04 4.32 4.42 2i26N1 THR 11 HG23 0.02 0.00 -0.13 -0.04 1.22 1.07 2i26N1 LYS 12 H 0.00 0.66 0.30 -0.55 8.42 8.84 2i26N1 LYS 12 HA 0.01 0.19 0.99 -0.75 4.32 4.76 2i26N1 LYS 12 HB2 -0.02 -0.03 -0.17 -0.04 1.87 1.61 2i26N1 LYS 12 HB3 -0.02 0.03 -0.00 -0.04 1.79 1.75 2i26N1 LYS 12 HG2 -0.02 -0.10 -0.60 -0.04 1.46 0.70 2i26N1 LYS 12 HG3 -0.05 -0.00 -0.26 -0.04 1.46 1.10 2i26N1 LYS 12 HD2 -0.06 0.04 0.01 -0.04 1.69 1.64 2i26N1 LYS 12 HD3 -0.02 -0.01 0.07 -0.04 1.68 1.68 2i26N1 LYS 12 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.86 2i26N1 LYS 12 HE3 -0.06 -0.03 0.04 -0.04 2.99 2.90 2i26N1 GLU 13 H 0.04 0.14 0.14 -0.55 8.60 8.37 2i26N1 GLU 13 HA 0.03 0.15 0.83 -0.75 4.29 4.53 2i26N1 GLU 13 HB2 0.13 -0.04 -0.06 -0.04 2.09 2.07 2i26N1 GLU 13 HB3 0.06 0.11 0.02 -0.04 1.99 2.14 2i26N1 GLU 13 HG2 0.08 -0.09 -0.02 -0.04 2.34 2.27 2i26N1 GLU 13 HG3 0.11 0.27 -0.04 -0.04 2.34 2.65 2i26N1 THR 14 H -0.00 0.48 0.20 -0.55 8.28 8.41 2i26N1 THR 14 HA -0.01 0.07 0.35 -0.75 4.39 4.05 2i26N1 THR 14 HB -0.05 0.01 0.19 -0.04 4.32 4.43 2i26N1 THR 14 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.11 2i26N1 GLY 15 H -0.02 0.63 0.22 -0.55 8.43 8.71 2i26N1 GLY 15 HA2 -0.00 -0.03 0.37 -0.51 4.01 3.84 2i26N1 GLY 15 HA3 0.20 0.13 0.76 -0.51 4.01 4.59 2i26N1 GLU 16 H -0.07 0.52 -0.24 -0.55 8.60 8.26 2i26N1 GLU 16 HA -0.35 0.07 0.56 -0.75 4.29 3.82 2i26N1 GLU 16 HB2 -0.07 0.08 0.08 -0.04 2.09 2.14 2i26N1 GLU 16 HB3 -0.11 0.03 0.21 -0.04 1.99 2.08 2i26N1 GLU 16 HG2 -0.25 -0.06 -0.00 -0.04 2.34 1.99 2i26N1 GLU 16 HG3 0.05 0.09 -0.12 -0.04 2.34 2.32 2i26N1 SER 17 H -0.13 0.15 0.22 -0.55 8.46 8.15 2i26N1 SER 17 HA -0.13 0.32 0.69 -0.75 4.49 4.62 2i26N1 SER 17 HB2 -0.13 0.14 0.09 -0.04 3.95 4.01 2i26N1 SER 17 HB3 -0.12 -0.11 0.05 -0.04 3.93 3.71 2i26N1 LEU 18 H -0.15 0.44 0.26 -0.55 8.37 8.37 2i26N1 LEU 18 HA -0.10 0.10 0.72 -0.75 4.35 4.32 2i26N1 LEU 18 HB2 -0.11 0.02 0.01 -0.04 1.64 1.52 2i26N1 LEU 18 HB3 -0.11 0.02 -0.39 -0.04 1.64 1.12 2i26N1 LEU 18 HG -0.21 -0.05 -0.03 -0.04 1.64 1.31 2i26N1 LEU 18 HD13 -0.24 0.01 -0.36 -0.04 0.93 0.29 2i26N1 LEU 18 HD23 -0.18 0.01 -0.21 -0.04 0.89 0.47 2i26N1 THR 19 H -0.09 0.20 0.12 -0.55 8.28 7.95 2i26N1 THR 19 HA -0.17 0.34 1.00 -0.75 4.39 4.80 2i26N1 THR 19 HB -0.07 -0.04 0.10 -0.04 4.32 4.28 2i26N1 THR 19 HG23 -0.07 -0.01 -0.33 -0.04 1.22 0.77 2i26N1 ILE 20 H -0.26 0.48 0.20 -0.55 8.25 8.13 2i26N1 ILE 20 HA -0.03 0.30 0.98 -0.75 4.18 4.67 2i26N1 ILE 20 HB -0.27 -0.10 0.10 -0.04 1.89 1.57 2i26N1 ILE 20 HG12 -0.03 0.11 -0.05 -0.04 1.49 1.48 2i26N1 ILE 20 HG13 -0.20 -0.11 -0.15 -0.04 1.21 0.72 2i26N1 ILE 20 HG23 0.28 0.05 -0.09 -0.04 0.93 1.12 2i26N1 ILE 20 HD13 -0.14 -0.01 -0.11 -0.04 0.88 0.58 2i26N1 ASN 21 H 0.04 0.64 0.30 -0.55 8.53 8.97 2i26N1 ASN 21 HA 0.04 0.12 1.03 -0.75 4.76 5.20 2i26N1 ASN 21 HB2 0.01 0.01 0.06 -0.04 2.88 2.91 2i26N1 ASN 21 HB3 0.01 0.01 -0.11 -0.04 2.79 2.65 2i26N1 ASN 21 HD21 -0.00 -0.03 -0.12 -0.04 7.03 6.83 2i26N1 ASN 21 HD22 -0.01 0.01 -0.14 -0.04 7.74 7.56 2i26N1 CYS 22 H -0.16 1.02 0.49 -0.55 8.50 9.31 2i26N1 CYS 22 HA -0.10 0.36 1.12 -0.75 4.58 5.22 2i26N1 CYS 22 HB2 -1.61 -0.03 0.00 -0.04 2.97 1.29 2i26N1 CYS 22 HB3 -0.28 0.02 -0.11 -0.04 2.97 2.56 2i26N1 VAL 23 H 0.01 0.52 0.34 -0.55 8.24 8.56 2i26N1 VAL 23 HA 0.10 0.17 1.01 -0.75 4.13 4.65 2i26N1 VAL 23 HB 0.03 0.02 0.08 -0.04 2.12 2.20 2i26N1 VAL 23 HG13 0.03 -0.01 -0.26 -0.04 0.97 0.69 2i26N1 VAL 23 HG23 0.04 0.01 -0.11 -0.04 0.95 0.85 2i26N1 LEU 24 H 0.09 0.62 0.23 -0.55 8.37 8.76 2i26N1 LEU 24 HA 0.05 0.13 0.71 -0.75 4.35 4.49 2i26N1 LEU 24 HB2 0.09 -0.04 0.08 -0.04 1.64 1.74 2i26N1 LEU 24 HB3 0.04 0.02 0.27 -0.04 1.64 1.92 2i26N1 LEU 24 HG 0.01 0.03 -0.11 -0.04 1.64 1.53 2i26N1 LEU 24 HD13 0.02 0.03 -0.10 -0.04 0.93 0.85 2i26N1 LEU 24 HD23 -0.03 -0.03 -0.13 -0.04 0.89 0.65 2i26N1 ARG 25 H 0.03 0.42 0.25 -0.55 8.46 8.60 2i26N1 ARG 25 HA 0.02 -0.06 0.13 -0.75 4.34 3.67 2i26N1 ARG 25 HB2 0.02 0.11 0.06 -0.04 1.90 2.04 2i26N1 ARG 25 HB3 0.01 -0.10 -0.00 -0.04 1.80 1.67 2i26N1 ARG 25 HG2 0.02 0.09 0.04 -0.04 1.67 1.78 2i26N1 ARG 25 HG3 0.02 -0.03 -0.05 -0.04 1.67 1.57 2i26N1 ARG 25 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 2i26N1 ARG 25 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 2i26N1 ASP 26 H 0.01 -0.01 0.11 -0.55 8.40 7.97 2i26N1 ASP 26 HA 0.01 0.01 0.30 -0.75 4.63 4.19 2i26N1 ASP 26 HB2 0.01 -0.03 0.12 -0.04 2.71 2.77 2i26N1 ASP 26 HB3 0.00 -0.02 0.03 -0.04 2.70 2.67 2i26N1 SER 27 H 0.00 0.27 0.06 -0.55 8.46 8.25 2i26N1 SER 27 HA -0.01 -0.04 0.19 -0.75 4.49 3.88 2i26N1 SER 27 HB2 -0.01 -0.20 0.18 -0.04 3.95 3.88 2i26N1 SER 27 HB3 -0.00 0.44 0.08 -0.04 3.93 4.41 2i26N1 ASN 28 H -0.01 0.11 0.10 -0.55 8.53 8.18 2i26N1 ASN 28 HA -0.01 0.09 0.52 -0.75 4.76 4.61 2i26N1 ASN 28 HB2 -0.01 -0.00 0.13 -0.04 2.88 2.95 2i26N1 ASN 28 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.72 2i26N1 ASN 28 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 2i26N1 ASN 28 HD22 -0.01 0.00 0.03 -0.04 7.74 7.72 2i26N1 CYS 29 H -0.01 0.02 -0.31 -0.55 8.50 7.65 2i26N1 CYS 29 HA -0.01 -0.06 0.24 -0.75 4.58 4.00 2i26N1 CYS 29 HB2 -0.01 0.08 -0.05 -0.04 2.97 2.94 2i26N1 CYS 29 HB3 -0.01 0.10 -0.12 -0.04 2.97 2.91 2i26N1 ALA 30 H 0.01 0.04 0.15 -0.55 8.40 8.05 2i26N1 ALA 30 HA -0.02 0.14 0.52 -0.75 4.34 4.23 2i26N1 ALA 30 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 2i26N1 LEU 31 H -0.04 0.19 0.14 -0.55 8.37 8.12 2i26N1 LEU 31 HA -0.11 0.14 0.73 -0.75 4.35 4.35 2i26N1 LEU 31 HB2 -0.07 0.07 0.10 -0.04 1.64 1.70 2i26N1 LEU 31 HB3 -0.10 -0.08 0.17 -0.04 1.64 1.59 2i26N1 LEU 31 HG -0.31 -0.02 -0.22 -0.04 1.64 1.06 2i26N1 LEU 31 HD13 -0.28 0.02 -0.08 -0.04 0.93 0.55 2i26N1 LEU 31 HD23 -0.25 -0.03 -0.33 -0.04 0.89 0.24 2i26N1 SER 32 H -0.09 0.54 0.28 -0.55 8.46 8.65 2i26N1 SER 32 HA -0.07 0.06 0.58 -0.75 4.49 4.31 2i26N1 SER 32 HB2 -0.06 0.09 0.03 -0.04 3.95 3.96 2i26N1 SER 32 HB3 -0.06 -0.02 0.03 -0.04 3.93 3.84 2i26N1 SER 33 H -0.15 0.49 0.26 -0.55 8.46 8.51 2i26N1 SER 33 HA -0.23 0.07 -0.00 -0.75 4.49 3.58 2i26N1 SER 33 HB2 -0.32 -0.10 0.16 -0.04 3.95 3.65 2i26N1 SER 33 HB3 -0.14 0.21 0.29 -0.04 3.93 4.24 2i26N1 THR 34 H -0.51 0.21 0.10 -0.55 8.28 7.53 2i26N1 THR 34 HA -0.49 0.26 0.99 -0.75 4.39 4.39 2i26N1 THR 34 HB -0.47 0.03 -0.17 -0.04 4.32 3.68 2i26N1 THR 34 HG23 -0.77 -0.01 -0.37 -0.04 1.22 0.02 2i26N1 TYR 35 H -0.21 0.83 0.33 -0.55 8.29 8.69 2i26N1 TYR 35 HA -0.12 0.13 0.99 -0.75 4.56 4.80 2i26N1 TYR 35 HB2 -0.31 0.05 0.10 -0.04 3.06 2.86 2i26N1 TYR 35 HB3 -0.53 0.02 -0.01 -0.04 2.98 2.42 2i26N1 TYR 35 HD2 -0.10 0.10 -0.09 -0.04 7.15 7.02 2i26N1 TYR 35 HE2 -0.04 -0.00 -0.14 -0.04 6.85 6.62 2i26N1 TRP 36 H 0.15 0.17 0.18 -0.55 7.97 7.92 2i26N1 TRP 36 HA -0.03 0.30 1.11 -0.75 4.62 5.24 2i26N1 TRP 36 HB2 0.01 -0.04 0.05 -0.04 3.23 3.21 2i26N1 TRP 36 HB3 0.09 0.05 -0.06 -0.04 3.23 3.27 2i26N1 TRP 36 HD1 0.05 0.02 -0.22 -0.04 7.22 7.03 2i26N1 TRP 36 HE1 0.22 0.00 -0.30 -0.04 10.20 10.08 2i26N1 TRP 36 HE3 0.12 0.06 -0.24 -0.04 7.59 7.49 2i26N1 TRP 36 HZ2 -0.41 -0.02 -0.43 -0.04 7.44 6.53 2i26N1 TRP 36 HZ3 -0.01 0.03 -0.25 -0.04 7.13 6.86 2i26N1 TRP 36 HH2 -0.23 0.01 -0.38 -0.04 7.19 6.54 2i26N1 TYR 37 H 0.31 0.65 0.35 -0.55 8.29 9.05 2i26N1 TYR 37 HA 0.14 0.12 1.09 -0.75 4.56 5.17 2i26N1 TYR 37 HB2 0.15 -0.02 -0.04 -0.04 3.06 3.11 2i26N1 TYR 37 HB3 0.08 0.06 -0.10 -0.04 2.98 2.98 2i26N1 TYR 37 HD2 0.20 0.00 -0.26 -0.04 7.15 7.06 2i26N1 TYR 37 HE2 0.02 0.01 -0.13 -0.04 6.85 6.71 2i26N1 ARG 38 H 0.12 0.88 0.37 -0.55 8.46 9.27 2i26N1 ARG 38 HA -0.06 0.23 0.52 -0.75 4.34 4.26 2i26N1 ARG 38 HB2 -0.56 0.02 -0.04 -0.04 1.90 1.28 2i26N1 ARG 38 HB3 -0.79 -0.02 -0.05 -0.04 1.80 0.90 2i26N1 ARG 38 HG2 -0.12 -0.07 -0.22 -0.04 1.67 1.22 2i26N1 ARG 38 HG3 -0.09 -0.02 -0.14 -0.04 1.67 1.37 2i26N1 ARG 38 HD2 -0.18 0.00 -0.36 -0.04 3.22 2.65 2i26N1 ARG 38 HD3 -0.31 0.05 -0.24 -0.04 3.22 2.68 2i26N1 LYS 39 H -0.13 0.49 0.26 -0.55 8.42 8.48 2i26N1 LYS 39 HA -0.05 0.19 0.67 -0.75 4.32 4.37 2i26N1 LYS 39 HB2 -0.04 -0.02 -0.06 -0.04 1.87 1.71 2i26N1 LYS 39 HB3 -0.04 -0.10 0.17 -0.04 1.79 1.78 2i26N1 LYS 39 HG2 -0.03 0.15 -0.09 -0.04 1.46 1.46 2i26N1 LYS 39 HG3 -0.04 -0.03 -0.40 -0.04 1.46 0.95 2i26N1 LYS 39 HD2 -0.04 0.07 -0.12 -0.04 1.69 1.56 2i26N1 LYS 39 HD3 -0.05 -0.04 -0.18 -0.04 1.68 1.37 2i26N1 LYS 39 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.85 2i26N1 LYS 39 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.88 2i26N1 LYS 40 H -0.04 0.14 0.07 -0.55 8.42 8.05 2i26N1 LYS 40 HA -0.04 0.19 0.48 -0.75 4.32 4.21 2i26N1 LYS 40 HB2 -0.01 -0.08 -0.06 -0.04 1.87 1.68 2i26N1 LYS 40 HB3 -0.00 0.11 0.03 -0.04 1.79 1.89 2i26N1 LYS 40 HG2 -0.00 0.07 -0.00 -0.04 1.46 1.48 2i26N1 LYS 40 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.40 2i26N1 LYS 40 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 2i26N1 LYS 40 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 2i26N1 LYS 40 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 2i26N1 LYS 40 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2i26N1 SER 41 H 0.00 0.42 0.18 -0.55 8.46 8.52 2i26N1 SER 41 HA 0.00 0.00 0.58 -0.75 4.49 4.32 2i26N1 SER 41 HB2 0.02 0.06 0.14 -0.04 3.95 4.13 2i26N1 SER 41 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.84 2i26N1 GLY 42 H -0.00 0.10 0.20 -0.55 8.43 8.19 2i26N1 GLY 42 HA2 -0.00 -0.03 0.30 -0.51 4.01 3.76 2i26N1 GLY 42 HA3 -0.00 0.13 0.70 -0.51 4.01 4.33 2i26N1 SER 43 H -0.01 0.28 0.15 -0.55 8.46 8.34 2i26N1 SER 43 HA -0.01 0.02 0.62 -0.75 4.49 4.37 2i26N1 SER 43 HB2 -0.01 0.08 -0.09 -0.04 3.95 3.89 2i26N1 SER 43 HB3 -0.01 0.13 -0.22 -0.04 3.93 3.79 2i26N1 THR 44 H -0.02 0.11 0.15 -0.55 8.28 7.98 2i26N1 THR 44 HA -0.02 0.26 0.90 -0.75 4.39 4.77 2i26N1 THR 44 HB -0.02 0.03 0.16 -0.04 4.32 4.45 2i26N1 THR 44 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.06 2i26N1 ASN 45 H -0.02 0.02 0.02 -0.55 8.53 8.00 2i26N1 ASN 45 HA -0.04 0.17 0.87 -0.75 4.76 5.00 2i26N1 ASN 45 HB2 -0.03 0.08 -0.03 -0.04 2.88 2.86 2i26N1 ASN 45 HB3 -0.02 0.01 0.04 -0.04 2.79 2.78 2i26N1 ASN 45 HD21 -0.01 0.03 0.04 -0.04 7.03 7.04 2i26N1 ASN 45 HD22 -0.01 0.02 0.02 -0.04 7.74 7.72 2i26N1 GLU 46 H -0.06 0.15 0.13 -0.55 8.60 8.27 2i26N1 GLU 46 HA -0.04 0.21 0.60 -0.75 4.29 4.31 2i26N1 GLU 46 HB2 -0.08 0.00 -0.11 -0.04 2.09 1.87 2i26N1 GLU 46 HB3 -0.11 -0.03 0.09 -0.04 1.99 1.90 2i26N1 GLU 46 HG2 -0.21 -0.04 -0.29 -0.04 2.34 1.76 2i26N1 GLU 46 HG3 -0.01 0.09 -0.26 -0.04 2.34 2.12 2i26N1 GLU 47 H 0.01 0.73 0.41 -0.55 8.60 9.20 2i26N1 GLU 47 HA 0.03 0.13 0.93 -0.75 4.29 4.63 2i26N1 GLU 47 HB2 0.03 -0.04 0.10 -0.04 2.09 2.14 2i26N1 GLU 47 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.91 2i26N1 GLU 47 HG2 0.02 0.01 -0.11 -0.04 2.34 2.22 2i26N1 GLU 47 HG3 0.04 0.19 -0.23 -0.04 2.34 2.30 2i26N1 SER 48 H 0.13 0.10 0.18 -0.55 8.46 8.32 2i26N1 SER 48 HA 0.37 0.16 0.74 -0.75 4.49 5.01 2i26N1 SER 48 HB2 0.17 0.08 0.13 -0.04 3.95 4.29 2i26N1 SER 48 HB3 0.33 -0.04 0.09 -0.04 3.93 4.27 2i26N1 ILE 49 H 0.10 0.58 0.30 -0.55 8.25 8.69 2i26N1 ILE 49 HA -0.08 0.09 0.51 -0.75 4.18 3.95 2i26N1 ILE 49 HB 0.15 -0.04 0.00 -0.04 1.89 1.96 2i26N1 ILE 49 HG12 0.08 0.04 -0.24 -0.04 1.49 1.33 2i26N1 ILE 49 HG13 0.20 0.03 -0.41 -0.04 1.21 0.99 2i26N1 ILE 49 HG23 -0.26 -0.01 -0.24 -0.04 0.93 0.37 2i26N1 ILE 49 HD13 0.45 0.00 -0.26 -0.04 0.88 1.03 2i26N1 SER 50 H -0.30 0.16 0.07 -0.55 8.46 7.85 2i26N1 SER 50 HA -0.02 0.15 0.95 -0.75 4.49 4.81 2i26N1 SER 50 HB2 -0.10 -0.04 0.15 -0.04 3.95 3.91 2i26N1 SER 50 HB3 -0.03 0.06 0.01 -0.04 3.93 3.94 2i26N1 LYS 51 H 0.01 0.15 0.07 -0.55 8.42 8.10 2i26N1 LYS 51 HA 0.05 0.12 0.41 -0.75 4.32 4.14 2i26N1 LYS 51 HB2 0.03 -0.02 0.07 -0.04 1.87 1.92 2i26N1 LYS 51 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 2i26N1 LYS 51 HG2 0.08 -0.00 -0.01 -0.04 1.46 1.48 2i26N1 LYS 51 HG3 0.08 0.02 0.08 -0.04 1.46 1.59 2i26N1 LYS 51 HD2 0.04 -0.01 0.05 -0.04 1.69 1.73 2i26N1 LYS 51 HD3 0.08 -0.03 0.01 -0.04 1.68 1.70 2i26N1 LYS 51 HE2 0.31 -0.06 -0.02 -0.04 2.99 3.18 2i26N1 LYS 51 HE3 0.11 -0.02 0.10 -0.04 2.99 3.14 2i26N1 GLY 52 H 0.06 0.45 0.26 -0.55 8.43 8.65 2i26N1 GLY 52 HA2 0.04 -0.05 0.41 -0.51 4.01 3.90 2i26N1 GLY 52 HA3 0.04 0.17 0.68 -0.51 4.01 4.38 2i26N1 GLY 53 H 0.03 0.11 0.12 -0.55 8.43 8.14 2i26N1 GLY 53 HA2 0.02 0.04 0.32 -0.51 4.01 3.88 2i26N1 GLY 53 HA3 0.07 0.05 0.32 -0.51 4.01 3.93 2i26N1 ARG 54 H 0.04 0.16 0.20 -0.55 8.46 8.31 2i26N1 ARG 54 HA -0.12 0.04 0.46 -0.75 4.34 3.97 2i26N1 ARG 54 HB2 -0.37 0.03 0.08 -0.04 1.90 1.60 2i26N1 ARG 54 HB3 -0.34 0.08 0.15 -0.04 1.80 1.65 2i26N1 ARG 54 HG2 -0.09 -0.04 0.00 -0.04 1.67 1.51 2i26N1 ARG 54 HG3 -0.04 -0.07 0.06 -0.04 1.67 1.59 2i26N1 ARG 54 HD2 -0.11 0.25 0.01 -0.04 3.22 3.33 2i26N1 ARG 54 HD3 -0.04 -0.06 0.00 -0.04 3.22 3.08 2i26N1 TYR 55 H 0.14 0.52 -0.44 -0.55 8.29 7.95 2i26N1 TYR 55 HA -0.11 0.26 0.76 -0.75 4.56 4.71 2i26N1 TYR 55 HB2 -0.03 0.23 0.18 -0.04 3.06 3.39 2i26N1 TYR 55 HB3 -0.09 -0.08 -0.09 -0.04 2.98 2.68 2i26N1 TYR 55 HD2 -0.04 0.06 -0.05 -0.04 7.15 7.07 2i26N1 TYR 55 HE2 0.06 -0.00 -0.08 -0.04 6.85 6.78 2i26N1 VAL 56 H -0.10 0.75 0.27 -0.55 8.24 8.61 2i26N1 VAL 56 HA -0.02 0.02 0.57 -0.75 4.13 3.95 2i26N1 VAL 56 HB -0.08 -0.07 0.13 -0.04 2.12 2.06 2i26N1 VAL 56 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.79 2i26N1 VAL 56 HG23 -0.06 0.03 -0.12 -0.04 0.95 0.76 2i26N1 GLU 57 H -0.01 0.15 0.22 -0.55 8.60 8.42 2i26N1 GLU 57 HA -0.06 0.36 1.18 -0.75 4.29 5.02 2i26N1 GLU 57 HB2 0.01 -0.03 0.00 -0.04 2.09 2.03 2i26N1 GLU 57 HB3 0.06 -0.05 0.09 -0.04 1.99 2.04 2i26N1 GLU 57 HG2 0.20 0.01 -0.23 -0.04 2.34 2.28 2i26N1 GLU 57 HG3 0.25 0.08 -0.03 -0.04 2.34 2.60 2i26N1 THR 58 H 0.04 0.50 0.27 -0.55 8.28 8.54 2i26N1 THR 58 HA 0.04 0.16 0.88 -0.75 4.39 4.71 2i26N1 THR 58 HB 0.04 -0.04 0.05 -0.04 4.32 4.33 2i26N1 THR 58 HG23 0.03 0.01 -0.07 -0.04 1.22 1.15 2i26N1 VAL 59 H 0.06 0.25 0.13 -0.55 8.24 8.13 2i26N1 VAL 59 HA 0.18 0.23 1.17 -0.75 4.13 4.96 2i26N1 VAL 59 HB 0.02 -0.02 0.09 -0.04 2.12 2.16 2i26N1 VAL 59 HG13 -0.03 0.00 -0.21 -0.04 0.97 0.69 2i26N1 VAL 59 HG23 0.09 -0.00 -0.18 -0.04 0.95 0.82 2i26N1 ASN 60 H 0.11 0.91 0.20 -0.55 8.53 9.21 2i26N1 ASN 60 HA 0.03 0.11 0.90 -0.75 4.76 5.05 2i26N1 ASN 60 HB2 0.07 0.09 0.04 -0.04 2.88 3.03 2i26N1 ASN 60 HB3 0.04 -0.14 0.12 -0.04 2.79 2.77 2i26N1 ASN 60 HD21 0.03 0.02 -0.13 -0.04 7.03 6.91 2i26N1 ASN 60 HD22 0.05 0.01 -0.24 -0.04 7.74 7.52 2i26N1 SER 61 H 0.00 0.24 0.09 -0.55 8.46 8.25 2i26N1 SER 61 HA -0.01 0.12 0.40 -0.75 4.49 4.25 2i26N1 SER 61 HB2 -0.02 0.04 0.09 -0.04 3.95 4.01 2i26N1 SER 61 HB3 -0.05 0.13 0.10 -0.04 3.93 4.08 2i26N1 GLY 62 H 0.01 0.03 -0.15 -0.55 8.43 7.78 2i26N1 GLY 62 HA2 0.00 0.14 0.54 -0.51 4.01 4.18 2i26N1 GLY 62 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 2i26N1 SER 63 H 0.02 0.04 -0.18 -0.55 8.46 7.79 2i26N1 SER 63 HA 0.02 0.16 0.49 -0.75 4.49 4.41 2i26N1 SER 63 HB2 0.04 0.02 0.02 -0.04 3.95 3.98 2i26N1 SER 63 HB3 0.02 0.02 0.08 -0.04 3.93 4.02 2i26N1 LYS 64 H 0.02 0.02 -0.80 -0.55 8.42 7.11 2i26N1 LYS 64 HA 0.01 -0.04 0.30 -0.75 4.32 3.84 2i26N1 LYS 64 HB2 0.03 0.12 0.15 -0.04 1.87 2.13 2i26N1 LYS 64 HB3 0.01 -0.04 0.17 -0.04 1.79 1.90 2i26N1 LYS 64 HG2 0.00 0.16 -0.03 -0.04 1.46 1.56 2i26N1 LYS 64 HG3 0.01 -0.02 -0.21 -0.04 1.46 1.19 2i26N1 LYS 64 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2i26N1 LYS 64 HD3 -0.01 0.04 0.05 -0.04 1.68 1.72 2i26N1 LYS 64 HE2 -0.00 -0.06 0.03 -0.04 2.99 2.91 2i26N1 LYS 64 HE3 0.00 -0.10 0.02 -0.04 2.99 2.87 2i26N1 SER 65 H 0.08 0.46 -0.04 -0.55 8.46 8.42 2i26N1 SER 65 HA 0.24 0.24 1.03 -0.75 4.49 5.25 2i26N1 SER 65 HB2 0.10 0.02 0.03 -0.04 3.95 4.07 2i26N1 SER 65 HB3 0.08 0.04 -0.01 -0.04 3.93 4.00 2i26N1 PHE 66 H 0.24 0.71 0.38 -0.55 8.34 9.12 2i26N1 PHE 66 HA 0.09 0.13 0.61 -0.75 4.62 4.70 2i26N1 PHE 66 HB2 0.19 0.05 0.12 -0.04 3.15 3.47 2i26N1 PHE 66 HB3 0.06 0.00 -0.00 -0.04 3.06 3.08 2i26N1 PHE 66 HD2 0.14 -0.05 -0.27 -0.04 7.28 7.06 2i26N1 PHE 66 HE2 -0.39 0.03 -0.25 -0.04 7.38 6.72 2i26N1 PHE 66 HZ -0.31 0.01 -0.32 -0.04 7.32 6.66 2i26N1 SER 67 H 0.25 0.59 0.38 -0.55 8.46 9.14 2i26N1 SER 67 HA 0.11 0.16 1.00 -0.75 4.49 5.01 2i26N1 SER 67 HB2 -0.04 0.17 0.04 -0.04 3.95 4.07 2i26N1 SER 67 HB3 0.03 -0.04 -0.17 -0.04 3.93 3.71 2i26N1 LEU 68 H -0.44 0.75 0.30 -0.55 8.37 8.42 2i26N1 LEU 68 HA -0.49 0.20 0.99 -0.75 4.35 4.30 2i26N1 LEU 68 HB2 -2.88 -0.04 -0.11 -0.04 1.64 -1.43 2i26N1 LEU 68 HB3 -1.41 -0.05 0.09 -0.04 1.64 0.23 2i26N1 LEU 68 HG -0.48 0.02 -0.42 -0.04 1.64 0.71 2i26N1 LEU 68 HD13 -0.43 0.03 -0.21 -0.04 0.93 0.27 2i26N1 LEU 68 HD23 -0.53 -0.02 -0.18 -0.04 0.89 0.12 2i26N1 ARG 69 H -0.22 0.97 0.37 -0.55 8.46 9.03 2i26N1 ARG 69 HA -0.21 0.35 1.13 -0.75 4.34 4.86 2i26N1 ARG 69 HB2 -0.12 -0.05 0.02 -0.04 1.90 1.70 2i26N1 ARG 69 HB3 -0.12 -0.02 0.16 -0.04 1.80 1.78 2i26N1 ARG 69 HG2 -0.13 -0.03 -0.22 -0.04 1.67 1.25 2i26N1 ARG 69 HG3 -0.13 0.08 -0.04 -0.04 1.67 1.55 2i26N1 ARG 69 HD2 -0.09 -0.03 -0.10 -0.04 3.22 2.96 2i26N1 ARG 69 HD3 -0.08 -0.01 -0.09 -0.04 3.22 2.99 2i26N1 ILE 70 H -0.22 0.51 0.28 -0.55 8.25 8.27 2i26N1 ILE 70 HA -0.35 0.39 1.00 -0.75 4.18 4.46 2i26N1 ILE 70 HB -0.26 -0.09 0.07 -0.04 1.89 1.58 2i26N1 ILE 70 HG12 -0.19 0.04 -0.25 -0.04 1.49 1.04 2i26N1 ILE 70 HG13 -0.31 -0.02 -0.31 -0.04 1.21 0.53 2i26N1 ILE 70 HG23 -0.50 0.03 -0.17 -0.04 0.93 0.24 2i26N1 ILE 70 HD13 -0.23 -0.00 -0.16 -0.04 0.88 0.45 2i26N1 ASN 71 H -0.24 0.51 0.25 -0.55 8.53 8.50 2i26N1 ASN 71 HA -0.14 0.02 0.75 -0.75 4.76 4.63 2i26N1 ASN 71 HB2 -0.13 0.01 0.13 -0.04 2.88 2.85 2i26N1 ASN 71 HB3 -0.10 0.00 0.05 -0.04 2.79 2.70 2i26N1 ASN 71 HD21 -0.08 -0.03 -0.06 -0.04 7.03 6.82 2i26N1 ASN 71 HD22 -0.10 0.08 0.01 -0.04 7.74 7.68 2i26N1 ASP 72 H -0.12 0.23 0.03 -0.55 8.40 7.99 2i26N1 ASP 72 HA -0.07 0.08 0.31 -0.75 4.63 4.19 2i26N1 ASP 72 HB2 -0.08 0.13 -0.16 -0.04 2.71 2.56 2i26N1 ASP 72 HB3 -0.05 -0.03 0.09 -0.04 2.70 2.67 2i26N1 LEU 73 H -0.09 0.60 -0.00 -0.55 8.37 8.33 2i26N1 LEU 73 HA -0.07 0.08 0.24 -0.75 4.35 3.85 2i26N1 LEU 73 HB2 -0.05 -0.04 -0.08 -0.04 1.64 1.43 2i26N1 LEU 73 HB3 -0.04 0.03 -0.10 -0.04 1.64 1.50 2i26N1 LEU 73 HG -0.11 0.11 -0.27 -0.04 1.64 1.32 2i26N1 LEU 73 HD13 -0.08 -0.05 -0.45 -0.04 0.93 0.31 2i26N1 LEU 73 HD23 -0.10 -0.01 -0.20 -0.04 0.89 0.55 2i26N1 THR 74 H -0.01 0.13 0.17 -0.55 8.28 8.02 2i26N1 THR 74 HA -0.01 0.16 0.41 -0.75 4.39 4.19 2i26N1 THR 74 HB -0.00 -0.08 0.23 -0.04 4.32 4.42 2i26N1 THR 74 HG23 -0.01 0.07 -0.07 -0.04 1.22 1.17 2i26N1 VAL 75 H 0.00 0.19 0.12 -0.55 8.24 8.00 2i26N1 VAL 75 HA 0.01 0.17 0.63 -0.75 4.13 4.19 2i26N1 VAL 75 HB 0.01 0.04 0.14 -0.04 2.12 2.27 2i26N1 VAL 75 HG13 -0.01 0.11 0.12 -0.04 0.97 1.15 2i26N1 VAL 75 HG23 0.00 0.00 0.00 -0.04 0.95 0.92 2i26N1 GLU 76 H 0.02 0.01 -0.20 -0.55 8.60 7.88 2i26N1 GLU 76 HA 0.03 0.16 0.58 -0.75 4.29 4.31 2i26N1 GLU 76 HB2 0.04 -0.04 0.01 -0.04 2.09 2.06 2i26N1 GLU 76 HB3 0.05 0.07 0.06 -0.04 1.99 2.13 2i26N1 GLU 76 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 2i26N1 GLU 76 HG3 0.02 -0.09 0.05 -0.04 2.34 2.27 2i26N1 ASP 77 H 0.05 0.28 -0.40 -0.55 8.40 7.79 2i26N1 ASP 77 HA 0.17 0.23 0.74 -0.75 4.63 5.02 2i26N1 ASP 77 HB2 0.04 0.02 -0.05 -0.04 2.71 2.69 2i26N1 ASP 77 HB3 0.12 0.02 -0.00 -0.04 2.70 2.79 2i26N1 SER 78 H 0.07 0.18 -0.31 -0.55 8.46 7.86 2i26N1 SER 78 HA 0.12 0.09 0.47 -0.75 4.49 4.41 2i26N1 SER 78 HB2 0.04 0.03 0.17 -0.04 3.95 4.15 2i26N1 SER 78 HB3 0.05 0.06 0.20 -0.04 3.93 4.19 2i26N1 GLY 79 H 0.14 0.43 0.46 -0.55 8.43 8.92 2i26N1 GLY 79 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 2i26N1 GLY 79 HA3 -0.06 0.16 0.58 -0.51 4.01 4.18 2i26N1 THR 80 H -0.08 0.40 0.32 -0.55 8.28 8.37 2i26N1 THR 80 HA 0.13 0.39 1.09 -0.75 4.39 5.25 2i26N1 THR 80 HB -0.00 -0.06 0.12 -0.04 4.32 4.34 2i26N1 THR 80 HG23 0.06 0.01 -0.17 -0.04 1.22 1.07 2i26N1 TYR 81 H 0.30 0.50 0.36 -0.55 8.29 8.89 2i26N1 TYR 81 HA 0.19 0.36 1.03 -0.75 4.56 5.39 2i26N1 TYR 81 HB2 0.16 -0.01 0.09 -0.04 3.06 3.26 2i26N1 TYR 81 HB3 0.30 -0.03 -0.06 -0.04 2.98 3.14 2i26N1 TYR 81 HD2 0.13 0.04 -0.20 -0.04 7.15 7.08 2i26N1 TYR 81 HE2 0.10 0.04 -0.16 -0.04 6.85 6.79 2i26N1 ARG 82 H 0.33 0.65 0.33 -0.55 8.46 9.21 2i26N1 ARG 82 HA 0.19 0.05 0.86 -0.75 4.34 4.69 2i26N1 ARG 82 HB2 0.30 -0.05 -0.04 -0.04 1.90 2.08 2i26N1 ARG 82 HB3 0.28 0.10 -0.07 -0.04 1.80 2.07 2i26N1 ARG 82 HG2 0.13 0.03 -0.24 -0.04 1.67 1.55 2i26N1 ARG 82 HG3 0.11 -0.06 -0.37 -0.04 1.67 1.30 2i26N1 ARG 82 HD2 0.09 0.29 -0.12 -0.04 3.22 3.44 2i26N1 ARG 82 HD3 0.01 -0.00 -0.17 -0.04 3.22 3.02 2i26N1 CYS 83 H -0.12 0.07 0.16 -0.55 8.50 8.06 2i26N1 CYS 83 HA -0.73 0.30 1.03 -0.75 4.58 4.43 2i26N1 CYS 83 HB2 -1.00 0.05 -0.07 -0.04 2.97 1.91 2i26N1 CYS 83 HB3 -2.11 -0.04 -0.06 -0.04 2.97 0.72 2i26N1 LYS 84 H -0.27 0.68 0.33 -0.55 8.42 8.61 2i26N1 LYS 84 HA -0.14 0.28 0.83 -0.75 4.32 4.52 2i26N1 LYS 84 HB2 -0.35 -0.07 -0.13 -0.04 1.87 1.28 2i26N1 LYS 84 HB3 -0.05 -0.13 0.06 -0.04 1.79 1.63 2i26N1 LYS 84 HG2 -0.21 0.25 -0.05 -0.04 1.46 1.42 2i26N1 LYS 84 HG3 -0.65 0.15 -0.17 -0.04 1.46 0.74 2i26N1 LYS 84 HD2 -0.51 0.06 -0.14 -0.04 1.69 1.06 2i26N1 LYS 84 HD3 -0.49 -0.13 -0.11 -0.04 1.68 0.90 2i26N1 LYS 84 HE2 -0.12 -0.12 -0.05 -0.04 2.99 2.67 2i26N1 LYS 84 HE3 -0.05 -0.14 -0.12 -0.04 2.99 2.63 2i26N1 PRO 85 HA -0.25 0.13 0.90 -0.51 4.44 4.71 2i26N1 PRO 85 HB2 -0.11 0.00 -0.04 -0.04 2.28 2.09 2i26N1 PRO 85 HB3 -0.14 -0.05 -0.02 -0.04 2.02 1.77 2i26N1 PRO 85 HG2 -0.04 0.14 -0.03 -0.04 2.03 2.06 2i26N1 PRO 85 HG3 0.01 -0.02 -0.05 -0.04 2.03 1.93 2i26N1 PRO 85 HD2 -0.09 0.45 0.32 -0.04 3.68 4.32 2i26N1 PRO 85 HD3 -0.02 0.02 0.10 -0.04 3.65 3.70 2i26N1 GLU 86 H -0.15 0.38 0.29 -0.55 8.60 8.57 2i26N1 GLU 86 HA -0.01 0.18 0.78 -0.75 4.29 4.49 2i26N1 GLU 86 HB2 0.16 0.12 -0.19 -0.04 2.09 2.15 2i26N1 GLU 86 HB3 0.00 -0.02 -0.08 -0.04 1.99 1.86 2i26N1 GLU 86 HG2 -0.01 -0.14 -0.33 -0.04 2.34 1.82 2i26N1 GLU 86 HG3 0.01 0.03 -0.19 -0.04 2.34 2.14 2i26N1 SER 87 H 0.01 0.31 0.07 -0.55 8.46 8.30 2i26N1 SER 87 HA -0.02 0.08 0.93 -0.75 4.49 4.72 2i26N1 SER 87 HB2 -0.01 0.00 -0.13 -0.04 3.95 3.77 2i26N1 SER 87 HB3 0.06 0.03 0.10 -0.04 3.93 4.08 2i26N1 ARG 88 H -0.04 0.14 0.16 -0.55 8.46 8.17 2i26N1 ARG 88 HA -0.39 0.16 0.71 -0.75 4.34 4.08 2i26N1 ARG 88 HB2 -0.09 -0.01 0.02 -0.04 1.90 1.77 2i26N1 ARG 88 HB3 -0.19 0.05 0.00 -0.04 1.80 1.63 2i26N1 ARG 88 HG2 -0.13 0.05 -0.22 -0.04 1.67 1.33 2i26N1 ARG 88 HG3 -0.07 -0.04 -0.16 -0.04 1.67 1.36 2i26N1 ARG 88 HD2 -0.10 0.02 -0.05 -0.04 3.22 3.05 2i26N1 ARG 88 HD3 -0.06 0.01 -0.10 -0.04 3.22 3.04 2i26N1 TYR 89 H -0.77 0.34 0.19 -0.55 8.29 7.50 2i26N1 TYR 89 HA -0.03 0.10 0.71 -0.75 4.56 4.58 2i26N1 TYR 89 HB2 -0.04 0.16 0.05 -0.04 3.06 3.19 2i26N1 TYR 89 HB3 -0.06 0.00 -0.06 -0.04 2.98 2.83 2i26N1 TYR 89 HD2 -0.05 0.12 -0.47 -0.04 7.15 6.72 2i26N1 TYR 89 HE2 -0.02 0.10 -0.18 -0.04 6.85 6.70 2i26N1 GLY 90 H 0.09 0.10 0.15 -0.55 8.43 8.22 2i26N1 GLY 90 HA2 0.01 0.11 0.51 -0.51 4.01 4.13 2i26N1 GLY 90 HA3 0.04 -0.00 0.34 -0.51 4.01 3.88 2i26N1 SER 91 H 0.12 0.06 0.08 -0.55 8.46 8.17 2i26N1 SER 91 HA 0.14 0.22 0.75 -0.75 4.49 4.84 2i26N1 SER 91 HB2 0.09 -0.02 0.10 -0.04 3.95 4.08 2i26N1 SER 91 HB3 0.07 0.04 -0.01 -0.04 3.93 3.98 2i26N1 TYR 92 H 0.21 0.13 0.09 -0.55 8.29 8.17 2i26N1 TYR 92 HA 0.04 0.06 0.02 -0.75 4.56 3.93 2i26N1 TYR 92 HB2 0.06 0.05 0.07 -0.04 3.06 3.19 2i26N1 TYR 92 HB3 -0.00 -0.00 0.11 -0.04 2.98 3.04 2i26N1 TYR 92 HD2 0.03 0.00 -0.13 -0.04 7.15 7.02 2i26N1 TYR 92 HE2 -0.00 0.01 -0.06 -0.04 6.85 6.76 2i26N1 ASP 93 H -1.29 0.25 0.09 -0.55 8.40 6.91 2i26N1 ASP 93 HA -0.31 0.18 0.91 -0.75 4.63 4.66 2i26N1 ASP 93 HB2 -0.30 0.14 -0.00 -0.04 2.71 2.51 2i26N1 ASP 93 HB3 -0.67 -0.04 0.19 -0.04 2.70 2.14 2i26N1 ALA 94 H -0.27 0.25 0.04 -0.55 8.40 7.88 2i26N1 ALA 94 HA -0.43 0.08 0.41 -0.75 4.34 3.64 2i26N1 ALA 94 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 2i26N1 GLU 95 H -0.17 0.07 -0.17 -0.55 8.60 7.79 2i26N1 GLU 95 HA -0.08 0.13 0.46 -0.75 4.29 4.05 2i26N1 GLU 95 HB2 -0.12 -0.08 0.08 -0.04 2.09 1.93 2i26N1 GLU 95 HB3 -0.08 0.08 -0.02 -0.04 1.99 1.93 2i26N1 GLU 95 HG2 -0.06 -0.05 0.04 -0.04 2.34 2.24 2i26N1 GLU 95 HG3 -0.05 0.01 0.04 -0.04 2.34 2.30 2i26N1 CYS 96 H -0.29 0.09 -0.21 -0.55 8.50 7.55 2i26N1 CYS 96 HA -0.06 0.13 0.42 -0.75 4.58 4.31 2i26N1 CYS 96 HB2 -0.33 0.02 0.03 -0.04 2.97 2.64 2i26N1 CYS 96 HB3 0.10 0.12 -0.06 -0.04 2.97 3.09 2i26N1 ALA 97 H -0.38 0.32 -0.14 -0.55 8.40 7.66 2i26N1 ALA 97 HA 0.10 0.08 0.48 -0.75 4.34 4.24 2i26N1 ALA 97 HB3 -0.11 -0.00 0.06 -0.04 1.41 1.32 2i26N1 ALA 98 H -0.08 0.50 -0.11 -0.55 8.40 8.16 2i26N1 ALA 98 HA 0.01 -0.02 0.33 -0.75 4.34 3.90 2i26N1 ALA 98 HB3 -0.02 0.05 0.12 -0.04 1.41 1.52 2i26N1 LEU 99 H -0.02 0.30 -0.20 -0.55 8.37 7.91 2i26N1 LEU 99 HA -0.00 0.03 0.40 -0.75 4.35 4.02 2i26N1 LEU 99 HB2 -0.02 -0.00 0.10 -0.04 1.64 1.68 2i26N1 LEU 99 HB3 -0.00 0.13 -0.03 -0.04 1.64 1.70 2i26N1 LEU 99 HG -0.01 0.00 -0.04 -0.04 1.64 1.55 2i26N1 LEU 99 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 2i26N1 LEU 99 HD23 -0.01 -0.04 -0.16 -0.04 0.89 0.63 2i26N1 ASN 100 H 0.02 0.41 -0.24 -0.55 8.53 8.17 2i26N1 ASN 100 HA -0.02 0.23 0.72 -0.75 4.76 4.93 2i26N1 ASN 100 HB2 0.04 0.07 0.15 -0.04 2.88 3.10 2i26N1 ASN 100 HB3 0.01 -0.06 0.16 -0.04 2.79 2.86 2i26N1 ASN 100 HD21 0.11 0.28 0.16 -0.04 7.03 7.54 2i26N1 ASN 100 HD22 0.10 0.23 0.25 -0.04 7.74 8.28 2i26N1 ASP 101 H 0.01 0.49 -0.21 -0.55 8.40 8.14 2i26N1 ASP 101 HA 0.02 0.14 0.90 -0.75 4.63 4.93 2i26N1 ASP 101 HB2 0.03 0.17 0.13 -0.04 2.71 3.00 2i26N1 ASP 101 HB3 0.06 -0.09 0.17 -0.04 2.70 2.80 2i26N1 GLN 102 H -0.03 0.48 -0.21 -0.55 8.47 8.16 2i26N1 GLN 102 HA 0.10 0.15 1.06 -0.75 4.36 4.92 2i26N1 GLN 102 HB2 0.01 0.07 0.12 -0.04 2.15 2.31 2i26N1 GLN 102 HB3 0.04 -0.01 -0.02 -0.04 2.02 1.99 2i26N1 GLN 102 HG2 0.04 -0.03 -0.02 -0.04 2.40 2.35 2i26N1 GLN 102 HG3 0.03 -0.01 -0.26 -0.04 2.39 2.11 2i26N1 GLN 102 HE21 0.01 -0.00 -0.08 -0.04 6.97 6.86 2i26N1 GLN 102 HE22 0.02 -0.05 -0.07 -0.04 7.69 7.55 2i26N1 TYR 103 H 0.30 0.13 0.19 -0.55 8.29 8.35 2i26N1 TYR 103 HA 0.03 0.22 1.03 -0.75 4.56 5.09 2i26N1 TYR 103 HB2 0.03 -0.02 0.06 -0.04 3.06 3.09 2i26N1 TYR 103 HB3 0.04 0.02 0.06 -0.04 2.98 3.06 2i26N1 TYR 103 HD2 0.09 0.01 -0.17 -0.04 7.15 7.04 2i26N1 TYR 103 HE2 -0.05 -0.02 -0.14 -0.04 6.85 6.61 2i26N1 GLY 104 H 0.06 0.74 0.32 -0.55 8.43 9.01 2i26N1 GLY 104 HA2 0.04 0.13 0.60 -0.51 4.01 4.26 2i26N1 GLY 104 HA3 0.02 -0.14 0.38 -0.51 4.01 3.76 2i26N1 GLY 105 H 0.04 0.09 0.26 -0.55 8.43 8.27 2i26N1 GLY 105 HA2 0.05 0.06 0.51 -0.51 4.01 4.11 2i26N1 GLY 105 HA3 0.04 0.02 0.41 -0.51 4.01 3.97 2i26N1 GLY 106 H 0.08 -0.13 -0.28 -0.55 8.43 7.56 2i26N1 GLY 106 HA2 0.14 0.28 0.45 -0.51 4.01 4.37 2i26N1 GLY 106 HA3 0.08 0.10 0.66 -0.51 4.01 4.35 2i26N1 THR 107 H 0.19 0.26 0.31 -0.55 8.28 8.49 2i26N1 THR 107 HA 0.09 0.38 0.89 -0.75 4.39 4.99 2i26N1 THR 107 HB 0.16 -0.15 0.03 -0.04 4.32 4.32 2i26N1 THR 107 HG23 0.04 -0.01 -0.42 -0.04 1.22 0.80 2i26N1 VAL 108 H 0.07 0.60 0.34 -0.55 8.24 8.70 2i26N1 VAL 108 HA 0.11 0.21 0.97 -0.75 4.13 4.67 2i26N1 VAL 108 HB 0.05 -0.04 0.20 -0.04 2.12 2.28 2i26N1 VAL 108 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 2i26N1 VAL 108 HG23 0.05 0.01 -0.02 -0.04 0.95 0.94 2i26N1 VAL 109 H 0.13 0.71 0.45 -0.55 8.24 8.98 2i26N1 VAL 109 HA 0.05 0.30 1.00 -0.75 4.13 4.73 2i26N1 VAL 109 HB 0.30 0.05 0.15 -0.04 2.12 2.58 2i26N1 VAL 109 HG13 0.02 -0.04 -0.26 -0.04 0.97 0.65 2i26N1 VAL 109 HG23 0.01 0.00 -0.35 -0.04 0.95 0.57 2i26N1 THR 110 H 0.03 0.59 0.37 -0.55 8.28 8.72 2i26N1 THR 110 HA 0.04 0.13 1.01 -0.75 4.39 4.82 2i26N1 THR 110 HB 0.02 -0.01 0.21 -0.04 4.32 4.49 2i26N1 THR 110 HG23 0.01 -0.02 -0.21 -0.04 1.22 0.96 2i26N1 VAL 111 H 0.03 0.18 0.07 -0.55 8.24 7.97 2i26N1 VAL 111 HA 0.01 0.41 1.09 -0.75 4.13 4.88 2i26N1 VAL 111 HB 0.01 -0.06 -0.11 -0.04 2.12 1.92 2i26N1 VAL 111 HG13 -0.01 -0.01 -0.60 -0.04 0.97 0.31 2i26N1 VAL 111 HG23 0.01 -0.00 -0.31 -0.04 0.95 0.61 2i26N1 ASN 112 H 0.00 0.48 0.15 -0.55 8.53 8.62 2i26N1 ASN 112 HA -0.02 0.07 0.65 -0.75 4.76 4.71 2i26N1 ASN 112 HB2 -0.01 0.05 0.03 -0.04 2.88 2.91 2i26N1 ASN 112 HB3 -0.02 -0.03 0.02 -0.04 2.79 2.72 2i26N1 ASN 112 HD21 -0.13 0.01 -0.06 -0.04 7.03 6.81 2i26N1 ASN 112 HD22 -0.10 0.01 -0.06 -0.04 7.74 7.55 2i26N1 ALA 113 H -0.03 0.23 0.11 -0.55 8.40 8.17 2i26N1 ALA 113 HA -0.03 0.18 0.75 -0.75 4.34 4.49 2i26N1 ALA 113 HB3 -0.03 -0.01 0.16 -0.04 1.41 1.50 2i26N1 ALA 114 H -0.06 0.24 -0.10 -0.55 8.40 7.93 2i26N1 ALA 114 HA -0.09 0.16 0.89 -0.75 4.34 4.54 2i26N1 ALA 114 HB3 -0.36 0.02 0.01 -0.04 1.41 1.04 2i26N1 ALA 115 H -0.06 0.14 0.12 -0.55 8.40 8.05 2i26N1 ALA 115 HA -0.18 0.03 0.47 -0.75 4.34 3.90 2i26N1 ALA 115 HB3 -0.28 0.02 0.09 -0.04 1.41 1.21 2i26N1 HIS 116 H -0.19 0.14 0.18 -0.55 8.41 7.99 2i26N1 HIS 116 HA 0.06 0.00 0.29 -0.75 4.63 4.24 2i26N1 HIS 116 HB2 0.06 0.18 0.12 -0.04 3.26 3.59 2i26N1 HIS 116 HB3 0.01 -0.02 0.14 -0.04 3.20 3.29 2i26N1 HIS 116 HD2 0.02 0.02 -0.00 -0.04 6.97 6.96 2i26N1 HIS 116 HE1 0.03 0.01 -0.05 -0.04 7.75 7.70 2i26N1 HIS 117 H 0.17 0.26 -0.22 -0.55 8.41 8.07 2i26N1 HIS 117 HA 0.06 0.11 0.81 -0.75 4.63 4.85 2i26N1 HIS 117 HB2 -0.00 0.07 -0.00 -0.04 3.26 3.29 2i26N1 HIS 117 HB3 0.01 0.03 -0.04 -0.04 3.20 3.16 2i26N1 HIS 117 HD2 0.03 0.01 -0.05 -0.04 6.97 6.91 2i26N1 HIS 117 HE1 0.06 -0.01 -0.06 -0.04 7.75 7.70 2i26N1 HIS 118 H 0.08 0.13 0.08 -0.55 8.41 8.16 2i26N1 HIS 118 HA -0.10 0.24 0.74 -0.75 4.63 4.76 2i26N1 HIS 118 HB2 -0.11 0.03 -0.00 -0.04 3.26 3.14 2i26N1 HIS 118 HB3 -0.24 -0.26 0.16 -0.04 3.20 2.82 2i26N1 HIS 118 HD2 -0.91 -0.04 0.04 -0.04 6.97 6.02 2i26N1 HIS 118 HE1 -0.06 -0.02 -0.04 -0.04 7.75 7.59 2i26N1 HIS 119 H -0.08 0.10 0.04 -0.55 8.41 7.92 2i26N1 HIS 119 HA 0.04 0.13 0.16 -0.75 4.63 4.21 2i26N1 HIS 119 HB2 0.06 0.01 0.09 -0.04 3.26 3.38 2i26N1 HIS 119 HB3 0.03 0.03 0.05 -0.04 3.20 3.26 2i26N1 HIS 119 HD2 -0.00 0.04 -0.30 -0.04 6.97 6.67 2i26N1 HIS 119 HE1 0.08 0.00 -0.00 -0.04 7.75 7.79