============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 19 0.840 6.235 6.698 0.937 -99.200 -91.000 PHE 21 1.000 1.853 3.498 2.855 -99.200 -91.000 TYR 22 0.840 0.800 5.201 10.527 -99.200 -91.000 HIS 67 0.900 3.746 -4.900 9.813 -99.200 -91.000 TYR 94 0.840 -20.165 -5.806 8.435 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d90A11 GLY 1 HA2 -0.00 -0.05 0.11 -0.51 4.01 3.56 2d90A11 GLY 1 HA3 -0.00 -0.02 0.20 -0.51 4.01 3.67 2d90A11 SER 2 H -0.00 0.21 0.01 -0.55 8.46 8.14 2d90A11 SER 2 HA -0.00 0.11 0.86 -0.75 4.49 4.70 2d90A11 SER 2 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.94 2d90A11 SER 2 HB3 -0.00 0.04 -0.03 -0.04 3.93 3.90 2d90A11 SER 3 H -0.00 0.15 0.08 -0.55 8.46 8.14 2d90A11 SER 3 HA -0.01 0.09 0.62 -0.75 4.49 4.44 2d90A11 SER 3 HB2 -0.01 0.02 0.09 -0.04 3.95 4.02 2d90A11 SER 3 HB3 -0.01 -0.02 0.02 -0.04 3.93 3.89 2d90A11 GLY 4 H -0.01 0.03 0.15 -0.55 8.43 8.05 2d90A11 GLY 4 HA2 -0.01 0.01 0.25 -0.51 4.01 3.76 2d90A11 GLY 4 HA3 -0.01 0.22 0.81 -0.51 4.01 4.52 2d90A11 SER 5 H -0.01 0.04 0.16 -0.55 8.46 8.11 2d90A11 SER 5 HA -0.01 0.15 0.81 -0.75 4.49 4.69 2d90A11 SER 5 HB2 -0.01 -0.06 0.13 -0.04 3.95 3.97 2d90A11 SER 5 HB3 -0.01 0.13 -0.07 -0.04 3.93 3.94 2d90A11 SER 6 H -0.01 0.15 0.15 -0.55 8.46 8.20 2d90A11 SER 6 HA -0.01 -0.05 0.41 -0.75 4.49 4.10 2d90A11 SER 6 HB2 -0.01 -0.04 0.03 -0.04 3.95 3.89 2d90A11 SER 6 HB3 -0.01 0.04 0.12 -0.04 3.93 4.04 2d90A11 GLY 7 H -0.01 -0.02 0.18 -0.55 8.43 8.03 2d90A11 GLY 7 HA2 -0.01 -0.09 0.47 -0.51 4.01 3.87 2d90A11 GLY 7 HA3 -0.01 0.16 0.69 -0.51 4.01 4.34 2d90A11 ARG 8 H -0.02 0.36 0.38 -0.55 8.46 8.63 2d90A11 ARG 8 HA -0.02 0.11 0.72 -0.75 4.34 4.39 2d90A11 ARG 8 HB2 -0.02 0.08 0.09 -0.04 1.90 2.01 2d90A11 ARG 8 HB3 -0.02 -0.09 0.11 -0.04 1.80 1.76 2d90A11 ARG 8 HG2 -0.02 -0.02 -0.05 -0.04 1.67 1.53 2d90A11 ARG 8 HG3 -0.03 0.16 0.11 -0.04 1.67 1.87 2d90A11 ARG 8 HD2 -0.04 -0.05 -0.21 -0.04 3.22 2.87 2d90A11 ARG 8 HD3 -0.04 -0.05 -0.77 -0.04 3.22 2.31 2d90A11 VAL 9 H -0.03 0.13 0.20 -0.55 8.24 7.98 2d90A11 VAL 9 HA -0.04 0.07 0.79 -0.75 4.13 4.19 2d90A11 VAL 9 HB -0.03 0.01 0.07 -0.04 2.12 2.12 2d90A11 VAL 9 HG13 -0.04 -0.03 -0.11 -0.04 0.97 0.75 2d90A11 VAL 9 HG23 -0.02 -0.00 -0.09 -0.04 0.95 0.79 2d90A11 VAL 10 H -0.07 0.30 0.22 -0.55 8.24 8.13 2d90A11 VAL 10 HA -0.07 0.25 0.93 -0.75 4.13 4.48 2d90A11 VAL 10 HB -0.15 -0.06 0.12 -0.04 2.12 1.99 2d90A11 VAL 10 HG13 -0.14 0.01 -0.08 -0.04 0.97 0.73 2d90A11 VAL 10 HG23 -0.08 0.03 -0.25 -0.04 0.95 0.61 2d90A11 VAL 11 H -0.09 0.33 0.21 -0.55 8.24 8.13 2d90A11 VAL 11 HA -0.11 0.20 0.97 -0.75 4.13 4.44 2d90A11 VAL 11 HB -0.04 0.03 0.03 -0.04 2.12 2.09 2d90A11 VAL 11 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 2d90A11 VAL 11 HG23 -0.04 -0.03 -0.31 -0.04 0.95 0.53 2d90A11 ILE 12 H -0.12 0.56 0.33 -0.55 8.25 8.47 2d90A11 ILE 12 HA -0.03 0.20 0.79 -0.75 4.18 4.39 2d90A11 ILE 12 HB -0.34 -0.03 -0.08 -0.04 1.89 1.40 2d90A11 ILE 12 HG12 -0.16 0.18 -0.16 -0.04 1.49 1.31 2d90A11 ILE 12 HG13 -0.24 -0.18 -0.76 -0.04 1.21 -0.01 2d90A11 ILE 12 HG23 0.12 0.04 -0.28 -0.04 0.93 0.77 2d90A11 ILE 12 HD13 -0.54 -0.03 -0.20 -0.04 0.88 0.06 2d90A11 LYS 13 H 0.08 0.20 0.11 -0.55 8.42 8.26 2d90A11 LYS 13 HA 0.17 0.19 1.06 -0.75 4.32 4.99 2d90A11 LYS 13 HB2 0.05 0.04 0.12 -0.04 1.87 2.04 2d90A11 LYS 13 HB3 0.06 0.02 0.00 -0.04 1.79 1.83 2d90A11 LYS 13 HG2 0.02 0.02 -0.09 -0.04 1.46 1.37 2d90A11 LYS 13 HG3 0.03 -0.05 -0.52 -0.04 1.46 0.88 2d90A11 LYS 13 HD2 0.01 0.04 -0.11 -0.04 1.69 1.59 2d90A11 LYS 13 HD3 0.03 -0.06 0.08 -0.04 1.68 1.70 2d90A11 LYS 13 HE2 0.02 0.04 0.01 -0.04 2.99 3.03 2d90A11 LYS 13 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2d90A11 LYS 14 H 0.26 0.76 0.32 -0.55 8.42 9.20 2d90A11 LYS 14 HA -0.14 0.03 0.31 -0.75 4.32 3.77 2d90A11 LYS 14 HB2 -0.16 0.26 0.21 -0.04 1.87 2.13 2d90A11 LYS 14 HB3 -0.08 -0.04 0.02 -0.04 1.79 1.66 2d90A11 LYS 14 HG2 -0.17 0.01 -0.07 -0.04 1.46 1.19 2d90A11 LYS 14 HG3 -0.45 -0.11 -0.07 -0.04 1.46 0.79 2d90A11 LYS 14 HD2 -0.15 0.02 -0.05 -0.04 1.69 1.46 2d90A11 LYS 14 HD3 -0.20 -0.06 -0.05 -0.04 1.68 1.33 2d90A11 LYS 14 HE2 -0.96 0.08 -0.09 -0.04 2.99 1.98 2d90A11 LYS 14 HE3 -0.23 0.06 -0.10 -0.04 2.99 2.68 2d90A11 GLY 15 H -0.07 0.35 0.19 -0.55 8.43 8.35 2d90A11 GLY 15 HA2 -0.00 0.25 0.99 -0.51 4.01 4.73 2d90A11 GLY 15 HA3 0.00 -0.07 0.46 -0.51 4.01 3.89 2d90A11 SER 16 H -0.01 0.05 0.19 -0.55 8.46 8.14 2d90A11 SER 16 HA -0.02 0.28 1.00 -0.75 4.49 4.99 2d90A11 SER 16 HB2 -0.01 0.04 0.02 -0.04 3.95 3.96 2d90A11 SER 16 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.96 2d90A11 ASN 17 H -0.02 0.06 0.08 -0.55 8.53 8.11 2d90A11 ASN 17 HA -0.03 0.26 0.83 -0.75 4.76 5.07 2d90A11 ASN 17 HB2 -0.00 -0.01 0.11 -0.04 2.88 2.93 2d90A11 ASN 17 HB3 -0.00 0.03 0.14 -0.04 2.79 2.92 2d90A11 ASN 17 HD21 0.02 0.00 0.01 -0.04 7.03 7.01 2d90A11 ASN 17 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 2d90A11 GLY 18 H -0.09 0.22 -0.54 -0.55 8.43 7.48 2d90A11 GLY 18 HA2 -0.24 0.12 0.23 -0.51 4.01 3.60 2d90A11 GLY 18 HA3 -0.16 0.07 0.59 -0.51 4.01 4.01 2d90A11 TYR 19 H -0.07 0.11 0.17 -0.55 8.29 7.95 2d90A11 TYR 19 HA 0.06 0.22 0.75 -0.75 4.56 4.84 2d90A11 TYR 19 HB2 0.11 -0.04 0.13 -0.04 3.06 3.21 2d90A11 TYR 19 HB3 0.42 0.01 -0.15 -0.04 2.98 3.22 2d90A11 TYR 19 HD2 0.07 -0.03 -0.17 -0.04 7.15 6.98 2d90A11 TYR 19 HE2 0.05 0.04 -0.13 -0.04 6.85 6.77 2d90A11 GLY 20 H 0.05 0.03 0.19 -0.55 8.43 8.15 2d90A11 GLY 20 HA2 -0.03 0.12 0.31 -0.51 4.01 3.90 2d90A11 GLY 20 HA3 0.09 0.10 0.96 -0.51 4.01 4.65 2d90A11 PHE 21 H -0.25 0.06 0.18 -0.55 8.34 7.78 2d90A11 PHE 21 HA -0.08 0.12 0.58 -0.75 4.62 4.49 2d90A11 PHE 21 HB2 -0.02 0.03 -0.02 -0.04 3.15 3.10 2d90A11 PHE 21 HB3 -0.04 0.03 -0.35 -0.04 3.06 2.66 2d90A11 PHE 21 HD2 -0.01 -0.05 -0.29 -0.04 7.28 6.89 2d90A11 PHE 21 HE2 -0.17 0.02 -0.16 -0.04 7.38 7.02 2d90A11 PHE 21 HZ -0.15 0.05 -0.14 -0.04 7.32 7.03 2d90A11 TYR 22 H 0.16 0.30 0.18 -0.55 8.29 8.38 2d90A11 TYR 22 HA -0.17 0.15 0.95 -0.75 4.56 4.74 2d90A11 TYR 22 HB2 0.02 0.09 0.03 -0.04 3.06 3.16 2d90A11 TYR 22 HB3 0.00 0.05 0.09 -0.04 2.98 3.08 2d90A11 TYR 22 HD2 -0.01 0.13 0.06 -0.04 7.15 7.28 2d90A11 TYR 22 HE2 -0.01 0.06 0.01 -0.04 6.85 6.87 2d90A11 LEU 23 H 0.14 0.13 0.19 -0.55 8.37 8.29 2d90A11 LEU 23 HA 0.17 0.42 0.95 -0.75 4.35 5.14 2d90A11 LEU 23 HB2 0.06 -0.02 0.05 -0.04 1.64 1.68 2d90A11 LEU 23 HB3 0.18 -0.04 0.02 -0.04 1.64 1.76 2d90A11 LEU 23 HG 0.05 -0.02 -0.27 -0.04 1.64 1.36 2d90A11 LEU 23 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.80 2d90A11 LEU 23 HD23 0.20 0.02 -0.24 -0.04 0.89 0.84 2d90A11 ARG 24 H 0.15 0.25 0.27 -0.55 8.46 8.58 2d90A11 ARG 24 HA -0.05 0.05 0.66 -0.75 4.34 4.25 2d90A11 ARG 24 HB2 0.05 0.04 -0.32 -0.04 1.90 1.63 2d90A11 ARG 24 HB3 0.04 0.01 -0.09 -0.04 1.80 1.72 2d90A11 ARG 24 HG2 -0.03 0.15 -0.14 -0.04 1.67 1.61 2d90A11 ARG 24 HG3 -0.07 -0.06 0.10 -0.04 1.67 1.60 2d90A11 ARG 24 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.09 2d90A11 ARG 24 HD3 0.01 -0.01 -0.11 -0.04 3.22 3.06 2d90A11 ALA 25 H -0.20 0.11 0.13 -0.55 8.40 7.90 2d90A11 ALA 25 HA 0.02 -0.02 0.49 -0.75 4.34 4.08 2d90A11 ALA 25 HB3 -0.07 0.01 0.15 -0.04 1.41 1.45 2d90A11 GLY 26 H 0.03 0.10 0.35 -0.55 8.43 8.36 2d90A11 GLY 26 HA2 0.01 0.01 0.55 -0.51 4.01 4.08 2d90A11 GLY 26 HA3 0.02 0.19 0.42 -0.51 4.01 4.12 2d90A11 PRO 27 HA 0.00 0.09 0.38 -0.51 4.44 4.40 2d90A11 PRO 27 HB2 0.00 -0.12 0.17 -0.04 2.28 2.29 2d90A11 PRO 27 HB3 0.00 0.05 0.14 -0.04 2.02 2.17 2d90A11 PRO 27 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 2d90A11 PRO 27 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2d90A11 PRO 27 HD2 0.01 0.17 0.19 -0.04 3.68 4.01 2d90A11 PRO 27 HD3 0.01 0.11 0.19 -0.04 3.65 3.91 2d90A11 GLU 28 H 0.00 0.10 0.12 -0.55 8.60 8.27 2d90A11 GLU 28 HA 0.00 0.05 0.29 -0.75 4.29 3.89 2d90A11 GLU 28 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.10 2d90A11 GLU 28 HB3 0.00 0.01 -0.01 -0.04 1.99 1.95 2d90A11 GLU 28 HG2 0.00 -0.01 0.09 -0.04 2.34 2.38 2d90A11 GLU 28 HG3 0.00 -0.00 0.05 -0.04 2.34 2.35 2d90A11 GLN 29 H 0.00 -0.12 -0.80 -0.55 8.47 7.00 2d90A11 GLN 29 HA 0.00 -0.07 0.39 -0.75 4.36 3.93 2d90A11 GLN 29 HB2 0.00 0.05 -0.02 -0.04 2.15 2.13 2d90A11 GLN 29 HB3 -0.00 -0.10 0.00 -0.04 2.02 1.89 2d90A11 GLN 29 HG2 0.01 -0.04 -0.04 -0.04 2.40 2.29 2d90A11 GLN 29 HG3 0.01 0.10 -0.18 -0.04 2.39 2.28 2d90A11 GLN 29 HE21 -0.00 -0.10 -0.03 -0.04 6.97 6.79 2d90A11 GLN 29 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.65 2d90A11 LYS 30 H 0.00 0.00 0.24 -0.55 8.42 8.12 2d90A11 LYS 30 HA 0.01 0.12 0.47 -0.75 4.32 4.16 2d90A11 LYS 30 HB2 0.01 -0.11 0.13 -0.04 1.87 1.86 2d90A11 LYS 30 HB3 0.01 0.04 0.01 -0.04 1.79 1.80 2d90A11 LYS 30 HG2 0.00 0.01 0.18 -0.04 1.46 1.61 2d90A11 LYS 30 HG3 0.01 -0.09 0.04 -0.04 1.46 1.36 2d90A11 LYS 30 HD2 0.01 -0.10 0.04 -0.04 1.69 1.60 2d90A11 LYS 30 HD3 0.01 0.19 0.08 -0.04 1.68 1.92 2d90A11 LYS 30 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.89 2d90A11 LYS 30 HE3 0.01 0.01 -0.18 -0.04 2.99 2.79 2d90A11 GLY 31 H 0.02 0.19 0.24 -0.55 8.43 8.34 2d90A11 GLY 31 HA2 0.02 -0.11 0.48 -0.51 4.01 3.89 2d90A11 GLY 31 HA3 0.02 0.21 0.87 -0.51 4.01 4.59 2d90A11 GLN 32 H 0.04 0.17 0.21 -0.55 8.47 8.35 2d90A11 GLN 32 HA 0.07 0.16 0.78 -0.75 4.36 4.61 2d90A11 GLN 32 HB2 0.08 -0.03 0.04 -0.04 2.15 2.19 2d90A11 GLN 32 HB3 0.13 -0.07 0.07 -0.04 2.02 2.11 2d90A11 GLN 32 HG2 0.06 0.01 -0.08 -0.04 2.40 2.34 2d90A11 GLN 32 HG3 0.07 -0.04 -0.09 -0.04 2.39 2.29 2d90A11 GLN 32 HE21 0.09 -0.04 -0.13 -0.04 6.97 6.85 2d90A11 GLN 32 HE22 0.06 0.09 -0.26 -0.04 7.69 7.54 2d90A11 ILE 33 H 0.08 0.43 0.36 -0.55 8.25 8.56 2d90A11 ILE 33 HA 0.05 0.44 0.95 -0.75 4.18 4.87 2d90A11 ILE 33 HB 0.05 -0.06 0.01 -0.04 1.89 1.85 2d90A11 ILE 33 HG12 0.03 0.08 -0.22 -0.04 1.49 1.33 2d90A11 ILE 33 HG13 0.03 0.04 0.02 -0.04 1.21 1.27 2d90A11 ILE 33 HG23 0.04 0.04 -0.12 -0.04 0.93 0.85 2d90A11 ILE 33 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 2d90A11 ILE 34 H 0.07 0.33 0.29 -0.55 8.25 8.39 2d90A11 ILE 34 HA 0.16 0.52 0.95 -0.75 4.18 5.05 2d90A11 ILE 34 HB 0.07 -0.14 0.19 -0.04 1.89 1.97 2d90A11 ILE 34 HG12 0.26 0.08 -0.13 -0.04 1.49 1.67 2d90A11 ILE 34 HG13 0.09 0.13 -0.09 -0.04 1.21 1.30 2d90A11 ILE 34 HG23 0.15 -0.04 -0.07 -0.04 0.93 0.94 2d90A11 ILE 34 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.68 2d90A11 LYS 35 H 0.18 0.42 0.27 -0.55 8.42 8.73 2d90A11 LYS 35 HA 0.09 -0.04 0.46 -0.75 4.32 4.07 2d90A11 LYS 35 HB2 0.06 -0.07 0.10 -0.04 1.87 1.92 2d90A11 LYS 35 HB3 0.06 0.19 0.01 -0.04 1.79 2.01 2d90A11 LYS 35 HG2 0.12 0.01 -0.39 -0.04 1.46 1.16 2d90A11 LYS 35 HG3 0.06 0.01 -0.27 -0.04 1.46 1.22 2d90A11 LYS 35 HD2 0.05 0.05 -0.34 -0.04 1.69 1.41 2d90A11 LYS 35 HD3 0.04 0.02 -0.24 -0.04 1.68 1.45 2d90A11 LYS 35 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.87 2d90A11 LYS 35 HE3 0.02 0.03 -0.09 -0.04 2.99 2.91 2d90A11 ASP 36 H 0.08 0.16 0.13 -0.55 8.40 8.22 2d90A11 ASP 36 HA 0.08 0.08 0.32 -0.75 4.63 4.35 2d90A11 ASP 36 HB2 0.13 0.09 -0.05 -0.04 2.71 2.84 2d90A11 ASP 36 HB3 0.01 0.03 0.13 -0.04 2.70 2.83 2d90A11 ILE 37 H 0.11 -0.03 -0.18 -0.55 8.25 7.60 2d90A11 ILE 37 HA 0.14 0.11 0.42 -0.75 4.18 4.09 2d90A11 ILE 37 HB 0.07 -0.06 0.01 -0.04 1.89 1.88 2d90A11 ILE 37 HG12 0.12 0.09 -0.03 -0.04 1.49 1.63 2d90A11 ILE 37 HG13 0.11 -0.15 -0.20 -0.04 1.21 0.94 2d90A11 ILE 37 HG23 0.06 0.02 -0.14 -0.04 0.93 0.84 2d90A11 ILE 37 HD13 0.05 -0.01 -0.25 -0.04 0.88 0.63 2d90A11 GLU 38 H 0.08 0.18 0.14 -0.55 8.60 8.46 2d90A11 GLU 38 HA 0.08 0.15 0.53 -0.75 4.29 4.30 2d90A11 GLU 38 HB2 0.04 -0.14 0.16 -0.04 2.09 2.11 2d90A11 GLU 38 HB3 0.05 0.13 0.01 -0.04 1.99 2.14 2d90A11 GLU 38 HG2 0.14 0.03 -0.01 -0.04 2.34 2.47 2d90A11 GLU 38 HG3 0.05 -0.02 0.02 -0.04 2.34 2.36 2d90A11 PRO 39 HA 0.03 0.04 0.44 -0.51 4.44 4.44 2d90A11 PRO 39 HB2 0.02 0.05 -0.03 -0.04 2.28 2.28 2d90A11 PRO 39 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 2d90A11 PRO 39 HG2 0.03 0.04 0.06 -0.04 2.03 2.11 2d90A11 PRO 39 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2d90A11 PRO 39 HD2 0.05 0.07 0.21 -0.04 3.68 3.96 2d90A11 PRO 39 HD3 0.05 0.20 0.21 -0.04 3.65 4.06 2d90A11 GLY 40 H 0.02 0.14 0.15 -0.55 8.43 8.19 2d90A11 GLY 40 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 2d90A11 GLY 40 HA3 0.02 0.05 0.35 -0.51 4.01 3.91 2d90A11 SER 41 H 0.03 0.07 -0.36 -0.55 8.46 7.66 2d90A11 SER 41 HA 0.03 0.26 0.89 -0.75 4.49 4.92 2d90A11 SER 41 HB2 0.05 0.06 0.09 -0.04 3.95 4.11 2d90A11 SER 41 HB3 0.04 0.10 -0.23 -0.04 3.93 3.80 2d90A11 PRO 42 HA 0.04 0.07 0.35 -0.51 4.44 4.39 2d90A11 PRO 42 HB2 0.17 -0.01 0.01 -0.04 2.28 2.41 2d90A11 PRO 42 HB3 0.09 0.05 0.13 -0.04 2.02 2.25 2d90A11 PRO 42 HG2 0.08 0.06 0.12 -0.04 2.03 2.24 2d90A11 PRO 42 HG3 0.05 0.07 0.11 -0.04 2.03 2.22 2d90A11 PRO 42 HD2 0.06 0.23 0.19 -0.04 3.68 4.12 2d90A11 PRO 42 HD3 0.04 0.13 0.25 -0.04 3.65 4.03 2d90A11 ALA 43 H 0.09 0.25 -0.56 -0.55 8.40 7.63 2d90A11 ALA 43 HA -0.05 0.09 0.39 -0.75 4.34 4.02 2d90A11 ALA 43 HB3 0.13 -0.02 -0.26 -0.04 1.41 1.22 2d90A11 GLU 44 H 0.04 0.23 -0.02 -0.55 8.60 8.30 2d90A11 GLU 44 HA 0.01 0.07 0.44 -0.75 4.29 4.05 2d90A11 GLU 44 HB2 0.03 0.09 0.08 -0.04 2.09 2.25 2d90A11 GLU 44 HB3 0.02 -0.05 0.13 -0.04 1.99 2.05 2d90A11 GLU 44 HG2 0.01 0.01 -0.12 -0.04 2.34 2.20 2d90A11 GLU 44 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 2d90A11 ALA 45 H 0.01 0.55 -0.14 -0.55 8.40 8.28 2d90A11 ALA 45 HA 0.00 0.07 0.41 -0.75 4.34 4.07 2d90A11 ALA 45 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 2d90A11 ALA 46 H -0.02 0.12 -0.57 -0.55 8.40 7.39 2d90A11 ALA 46 HA -0.03 0.07 0.54 -0.75 4.34 4.17 2d90A11 ALA 46 HB3 -0.07 -0.02 0.23 -0.04 1.41 1.51 2d90A11 GLY 47 H -0.03 0.13 -0.30 -0.55 8.43 7.69 2d90A11 GLY 47 HA2 -0.02 0.05 0.26 -0.51 4.01 3.79 2d90A11 GLY 47 HA3 -0.03 0.16 0.90 -0.51 4.01 4.53 2d90A11 LEU 48 H -0.05 0.13 0.09 -0.55 8.37 8.00 2d90A11 LEU 48 HA -0.06 0.03 0.24 -0.75 4.35 3.81 2d90A11 LEU 48 HB2 -0.05 0.24 -0.02 -0.04 1.64 1.77 2d90A11 LEU 48 HB3 -0.03 -0.16 -0.01 -0.04 1.64 1.39 2d90A11 LEU 48 HG -0.19 0.05 -0.02 -0.04 1.64 1.44 2d90A11 LEU 48 HD13 -0.32 -0.04 -0.12 -0.04 0.93 0.41 2d90A11 LEU 48 HD23 -0.16 -0.01 -0.08 -0.04 0.89 0.59 2d90A11 LYS 49 H -0.01 0.11 0.02 -0.55 8.42 7.99 2d90A11 LYS 49 HA 0.01 0.03 0.44 -0.75 4.32 4.05 2d90A11 LYS 49 HB2 -0.00 -0.07 -0.16 -0.04 1.87 1.59 2d90A11 LYS 49 HB3 0.01 0.06 -0.08 -0.04 1.79 1.74 2d90A11 LYS 49 HG2 0.00 0.01 0.22 -0.04 1.46 1.65 2d90A11 LYS 49 HG3 -0.01 0.22 -0.23 -0.04 1.46 1.39 2d90A11 LYS 49 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 2d90A11 LYS 49 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.53 2d90A11 LYS 49 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2d90A11 LYS 49 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2d90A11 ASN 50 H 0.03 0.14 0.05 -0.55 8.53 8.20 2d90A11 ASN 50 HA 0.06 -0.08 0.25 -0.75 4.76 4.23 2d90A11 ASN 50 HB2 0.04 0.07 0.05 -0.04 2.88 3.00 2d90A11 ASN 50 HB3 0.05 -0.02 0.08 -0.04 2.79 2.86 2d90A11 ASN 50 HD21 0.05 -0.05 0.06 -0.04 7.03 7.05 2d90A11 ASN 50 HD22 0.05 0.08 0.03 -0.04 7.74 7.85 2d90A11 ASN 51 H 0.05 0.47 0.23 -0.55 8.53 8.74 2d90A11 ASN 51 HA 0.04 0.07 0.39 -0.75 4.76 4.51 2d90A11 ASN 51 HB2 0.02 0.20 0.32 -0.04 2.88 3.38 2d90A11 ASN 51 HB3 0.02 -0.04 0.16 -0.04 2.79 2.90 2d90A11 ASN 51 HD21 0.04 0.07 0.04 -0.04 7.03 7.14 2d90A11 ASN 51 HD22 0.04 -0.05 -0.03 -0.04 7.74 7.66 2d90A11 ASP 52 H 0.04 -0.01 0.13 -0.55 8.40 8.01 2d90A11 ASP 52 HA 0.01 0.18 0.68 -0.75 4.63 4.74 2d90A11 ASP 52 HB2 0.02 -0.10 0.14 -0.04 2.71 2.73 2d90A11 ASP 52 HB3 -0.01 -0.05 -0.11 -0.04 2.70 2.49 2d90A11 LEU 53 H 0.00 0.25 0.22 -0.55 8.37 8.30 2d90A11 LEU 53 HA 0.02 0.39 0.86 -0.75 4.35 4.87 2d90A11 LEU 53 HB2 0.01 0.07 0.04 -0.04 1.64 1.72 2d90A11 LEU 53 HB3 0.00 -0.12 0.21 -0.04 1.64 1.69 2d90A11 LEU 53 HG 0.01 -0.01 -0.26 -0.04 1.64 1.33 2d90A11 LEU 53 HD13 0.02 0.04 -0.31 -0.04 0.93 0.64 2d90A11 LEU 53 HD23 0.00 0.01 -0.06 -0.04 0.89 0.81 2d90A11 VAL 54 H 0.02 0.70 0.25 -0.55 8.24 8.67 2d90A11 VAL 54 HA -0.01 0.29 0.91 -0.75 4.13 4.57 2d90A11 VAL 54 HB 0.03 -0.10 0.08 -0.04 2.12 2.08 2d90A11 VAL 54 HG13 -0.02 -0.08 -0.06 -0.04 0.97 0.77 2d90A11 VAL 54 HG23 0.00 -0.01 -0.23 -0.04 0.95 0.66 2d90A11 VAL 55 H -0.01 0.53 0.39 -0.55 8.24 8.60 2d90A11 VAL 55 HA 0.01 0.14 0.95 -0.75 4.13 4.47 2d90A11 VAL 55 HB -0.00 -0.07 0.07 -0.04 2.12 2.08 2d90A11 VAL 55 HG13 0.00 0.03 -0.13 -0.04 0.97 0.83 2d90A11 VAL 55 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.89 2d90A11 ALA 56 H -0.01 0.32 0.28 -0.55 8.40 8.45 2d90A11 ALA 56 HA -0.01 0.20 0.83 -0.75 4.34 4.60 2d90A11 ALA 56 HB3 -0.01 -0.01 -0.17 -0.04 1.41 1.18 2d90A11 VAL 57 H -0.01 0.80 0.23 -0.55 8.24 8.72 2d90A11 VAL 57 HA -0.03 0.15 1.05 -0.75 4.13 4.55 2d90A11 VAL 57 HB -0.00 0.02 0.08 -0.04 2.12 2.18 2d90A11 VAL 57 HG13 -0.01 0.04 -0.15 -0.04 0.97 0.80 2d90A11 VAL 57 HG23 -0.00 -0.03 -0.24 -0.04 0.95 0.64 2d90A11 ASN 58 H -0.04 0.33 0.09 -0.55 8.53 8.37 2d90A11 ASN 58 HA -0.03 0.01 0.34 -0.75 4.76 4.33 2d90A11 ASN 58 HB2 -0.01 0.24 0.07 -0.04 2.88 3.14 2d90A11 ASN 58 HB3 -0.01 0.03 0.21 -0.04 2.79 2.98 2d90A11 ASN 58 HD21 -0.00 0.06 0.01 -0.04 7.03 7.07 2d90A11 ASN 58 HD22 -0.00 0.02 0.09 -0.04 7.74 7.81 2d90A11 GLY 59 H -0.02 -0.03 -0.37 -0.55 8.43 7.46 2d90A11 GLY 59 HA2 -0.01 -0.02 0.17 -0.51 4.01 3.64 2d90A11 GLY 59 HA3 -0.01 0.16 0.49 -0.51 4.01 4.14 2d90A11 LYS 60 H -0.01 -0.05 -0.28 -0.55 8.42 7.53 2d90A11 LYS 60 HA -0.00 0.14 0.76 -0.75 4.32 4.46 2d90A11 LYS 60 HB2 -0.00 0.10 0.00 -0.04 1.87 1.93 2d90A11 LYS 60 HB3 -0.00 0.01 0.00 -0.04 1.79 1.76 2d90A11 LYS 60 HG2 -0.00 0.04 -0.96 -0.04 1.46 0.50 2d90A11 LYS 60 HG3 -0.00 0.01 -0.13 -0.04 1.46 1.29 2d90A11 LYS 60 HD2 -0.00 -0.06 -0.00 -0.04 1.69 1.59 2d90A11 LYS 60 HD3 -0.00 -0.03 0.11 -0.04 1.68 1.72 2d90A11 LYS 60 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2d90A11 LYS 60 HE3 -0.00 -0.07 0.01 -0.04 2.99 2.89 2d90A11 SER 61 H -0.00 0.18 0.13 -0.55 8.46 8.22 2d90A11 SER 61 HA -0.00 0.13 0.59 -0.75 4.49 4.46 2d90A11 SER 61 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 2d90A11 SER 61 HB3 -0.00 0.05 0.13 -0.04 3.93 4.07 2d90A11 VAL 62 H 0.00 0.38 0.34 -0.55 8.24 8.42 2d90A11 VAL 62 HA 0.01 0.18 0.90 -0.75 4.13 4.46 2d90A11 VAL 62 HB 0.01 -0.05 -0.03 -0.04 2.12 2.01 2d90A11 VAL 62 HG13 0.00 0.03 -0.29 -0.04 0.97 0.67 2d90A11 VAL 62 HG23 0.01 0.01 -0.42 -0.04 0.95 0.51 2d90A11 GLU 63 H 0.01 0.23 0.20 -0.55 8.60 8.49 2d90A11 GLU 63 HA 0.02 0.02 0.33 -0.75 4.29 3.91 2d90A11 GLU 63 HB2 0.01 0.00 -0.30 -0.04 2.09 1.76 2d90A11 GLU 63 HB3 0.01 0.02 0.18 -0.04 1.99 2.17 2d90A11 GLU 63 HG2 0.01 0.07 -0.36 -0.04 2.34 2.01 2d90A11 GLU 63 HG3 0.00 0.05 -0.05 -0.04 2.34 2.30 2d90A11 ALA 64 H 0.01 -0.15 -0.96 -0.55 8.40 6.75 2d90A11 ALA 64 HA 0.01 0.12 0.57 -0.75 4.34 4.29 2d90A11 ALA 64 HB3 0.01 -0.02 -0.04 -0.04 1.41 1.32 2d90A11 LEU 65 H 0.01 0.05 -0.02 -0.55 8.37 7.86 2d90A11 LEU 65 HA 0.02 0.01 0.36 -0.75 4.35 3.98 2d90A11 LEU 65 HB2 0.01 0.13 0.12 -0.04 1.64 1.86 2d90A11 LEU 65 HB3 0.02 -0.21 0.12 -0.04 1.64 1.53 2d90A11 LEU 65 HG 0.01 0.03 0.06 -0.04 1.64 1.70 2d90A11 LEU 65 HD13 0.01 0.02 -0.09 -0.04 0.93 0.84 2d90A11 LEU 65 HD23 0.01 -0.02 0.07 -0.04 0.89 0.91 2d90A11 ASP 66 H 0.02 -0.01 0.18 -0.55 8.40 8.05 2d90A11 ASP 66 HA 0.05 0.38 0.82 -0.75 4.63 5.12 2d90A11 ASP 66 HB2 0.04 -0.09 0.13 -0.04 2.71 2.74 2d90A11 ASP 66 HB3 0.06 -0.08 0.15 -0.04 2.70 2.79 2d90A11 HIS 67 H 0.14 0.25 0.12 -0.55 8.41 8.37 2d90A11 HIS 67 HA 0.02 0.07 0.27 -0.75 4.63 4.23 2d90A11 HIS 67 HB2 0.01 0.06 0.14 -0.04 3.26 3.44 2d90A11 HIS 67 HB3 0.01 -0.03 0.07 -0.04 3.20 3.21 2d90A11 HIS 67 HD2 0.01 0.02 -0.07 -0.04 6.97 6.89 2d90A11 HIS 67 HE1 0.03 0.07 -0.61 -0.04 7.75 7.20 2d90A11 ASP 68 H 0.08 0.05 -0.30 -0.55 8.40 7.69 2d90A11 ASP 68 HA -0.07 0.10 0.39 -0.75 4.63 4.29 2d90A11 ASP 68 HB2 0.02 -0.08 0.08 -0.04 2.71 2.70 2d90A11 ASP 68 HB3 0.00 0.07 -0.05 -0.04 2.70 2.69 2d90A11 GLY 69 H 0.01 -0.02 -0.09 -0.55 8.43 7.79 2d90A11 GLY 69 HA2 0.00 0.06 0.35 -0.51 4.01 3.90 2d90A11 GLY 69 HA3 0.01 -0.06 0.36 -0.51 4.01 3.81 2d90A11 VAL 70 H 0.00 0.54 -0.28 -0.55 8.24 7.96 2d90A11 VAL 70 HA 0.01 0.01 0.32 -0.75 4.13 3.72 2d90A11 VAL 70 HB -0.00 0.03 -0.02 -0.04 2.12 2.09 2d90A11 VAL 70 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 2d90A11 VAL 70 HG23 0.03 -0.04 -0.27 -0.04 0.95 0.63 2d90A11 VAL 71 H -0.08 0.48 -0.06 -0.55 8.24 8.03 2d90A11 VAL 71 HA -0.04 -0.05 0.30 -0.75 4.13 3.60 2d90A11 VAL 71 HB -0.13 0.08 0.13 -0.04 2.12 2.15 2d90A11 VAL 71 HG13 -0.09 -0.03 -0.02 -0.04 0.97 0.79 2d90A11 VAL 71 HG23 -0.37 -0.06 0.05 -0.04 0.95 0.53 2d90A11 GLU 72 H -0.03 0.66 -0.46 -0.55 8.60 8.23 2d90A11 GLU 72 HA -0.00 -0.02 0.38 -0.75 4.29 3.90 2d90A11 GLU 72 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 2d90A11 GLU 72 HB3 0.00 0.12 0.15 -0.04 1.99 2.22 2d90A11 GLU 72 HG2 0.00 0.00 -0.11 -0.04 2.34 2.20 2d90A11 GLU 72 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 2d90A11 MET 73 H 0.01 0.54 0.07 -0.55 8.47 8.54 2d90A11 MET 73 HA 0.01 0.00 0.37 -0.75 4.52 4.15 2d90A11 MET 73 HB2 0.01 0.06 0.16 -0.04 2.15 2.34 2d90A11 MET 73 HB3 0.01 0.00 0.00 -0.04 2.03 2.00 2d90A11 MET 73 HG2 0.01 0.19 0.15 -0.04 2.63 2.93 2d90A11 MET 73 HG3 0.01 -0.07 0.00 -0.04 2.56 2.46 2d90A11 MET 73 HE3 0.00 0.02 -0.04 -0.04 2.10 2.05 2d90A11 ILE 74 H 0.03 0.45 -0.21 -0.55 8.25 7.97 2d90A11 ILE 74 HA 0.03 -0.03 0.29 -0.75 4.18 3.71 2d90A11 ILE 74 HB 0.09 0.19 0.04 -0.04 1.89 2.17 2d90A11 ILE 74 HG12 0.07 -0.05 -0.09 -0.04 1.49 1.38 2d90A11 ILE 74 HG13 0.05 0.08 -0.05 -0.04 1.21 1.25 2d90A11 ILE 74 HG23 0.17 -0.02 -0.15 -0.04 0.93 0.89 2d90A11 ILE 74 HD13 0.17 -0.03 -0.17 -0.04 0.88 0.81 2d90A11 ARG 75 H 0.06 0.43 -0.30 -0.55 8.46 8.10 2d90A11 ARG 75 HA 0.13 0.00 0.41 -0.75 4.34 4.13 2d90A11 ARG 75 HB2 0.03 0.19 0.17 -0.04 1.90 2.24 2d90A11 ARG 75 HB3 0.03 -0.08 0.04 -0.04 1.80 1.75 2d90A11 ARG 75 HG2 0.03 -0.08 0.01 -0.04 1.67 1.59 2d90A11 ARG 75 HG3 0.04 0.10 0.07 -0.04 1.67 1.85 2d90A11 ARG 75 HD2 -0.00 0.03 -0.09 -0.04 3.22 3.11 2d90A11 ARG 75 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 2d90A11 LYS 76 H 0.04 0.47 -0.18 -0.55 8.42 8.19 2d90A11 LYS 76 HA 0.02 -0.03 0.40 -0.75 4.32 3.96 2d90A11 LYS 76 HB2 0.02 0.18 0.18 -0.04 1.87 2.21 2d90A11 LYS 76 HB3 0.02 -0.08 0.04 -0.04 1.79 1.73 2d90A11 LYS 76 HG2 0.02 0.21 -0.02 -0.04 1.46 1.63 2d90A11 LYS 76 HG3 0.01 -0.10 -0.05 -0.04 1.46 1.28 2d90A11 LYS 76 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 2d90A11 LYS 76 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2d90A11 LYS 76 HE2 0.01 -0.04 -0.09 -0.04 2.99 2.83 2d90A11 LYS 76 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 2d90A11 GLY 77 H 0.04 0.37 -0.24 -0.55 8.43 8.06 2d90A11 GLY 77 HA2 0.02 -0.08 0.38 -0.51 4.01 3.82 2d90A11 GLY 77 HA3 0.04 0.00 0.35 -0.51 4.01 3.89 2d90A11 GLY 78 H 0.08 0.25 -0.62 -0.55 8.43 7.60 2d90A11 GLY 78 HA2 0.05 0.03 0.26 -0.51 4.01 3.83 2d90A11 GLY 78 HA3 0.04 0.04 0.69 -0.51 4.01 4.27 2d90A11 ASP 79 H 0.03 0.12 0.17 -0.55 8.40 8.18 2d90A11 ASP 79 HA 0.02 -0.01 0.37 -0.75 4.63 4.26 2d90A11 ASP 79 HB2 0.03 -0.01 0.15 -0.04 2.71 2.85 2d90A11 ASP 79 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 2d90A11 GLN 80 H 0.07 0.13 -0.27 -0.55 8.47 7.85 2d90A11 GLN 80 HA 0.19 0.17 1.17 -0.75 4.36 5.14 2d90A11 GLN 80 HB2 0.03 0.09 0.06 -0.04 2.15 2.29 2d90A11 GLN 80 HB3 0.05 -0.09 -0.03 -0.04 2.02 1.90 2d90A11 GLN 80 HG2 0.03 -0.04 0.02 -0.04 2.40 2.37 2d90A11 GLN 80 HG3 0.02 0.01 -0.29 -0.04 2.39 2.09 2d90A11 GLN 80 HE21 -0.01 -0.01 -0.15 -0.04 6.97 6.76 2d90A11 GLN 80 HE22 -0.00 -0.02 -0.08 -0.04 7.69 7.54 2d90A11 THR 81 H -0.06 0.56 0.34 -0.55 8.28 8.58 2d90A11 THR 81 HA -0.03 0.15 0.80 -0.75 4.39 4.56 2d90A11 THR 81 HB 0.01 0.26 -0.12 -0.04 4.32 4.43 2d90A11 THR 81 HG23 -0.60 -0.03 -0.11 -0.04 1.22 0.44 2d90A11 THR 82 H -0.06 0.18 0.18 -0.55 8.28 8.03 2d90A11 THR 82 HA -0.11 0.32 1.11 -0.75 4.39 4.96 2d90A11 THR 82 HB -0.04 -0.10 0.21 -0.04 4.32 4.34 2d90A11 THR 82 HG23 -0.05 -0.03 -0.07 -0.04 1.22 1.03 2d90A11 LEU 83 H -0.14 0.50 0.09 -0.55 8.37 8.27 2d90A11 LEU 83 HA -0.10 0.15 1.05 -0.75 4.35 4.69 2d90A11 LEU 83 HB2 -0.23 -0.01 -0.05 -0.04 1.64 1.32 2d90A11 LEU 83 HB3 -0.18 0.02 -0.07 -0.04 1.64 1.36 2d90A11 LEU 83 HG -0.38 0.03 -0.25 -0.04 1.64 1.01 2d90A11 LEU 83 HD13 -0.93 0.00 -0.19 -0.04 0.93 -0.23 2d90A11 LEU 83 HD23 -0.20 0.07 -0.66 -0.04 0.89 0.05 2d90A11 LEU 84 H -0.05 0.55 0.32 -0.55 8.37 8.64 2d90A11 LEU 84 HA -0.05 0.32 1.10 -0.75 4.35 4.97 2d90A11 LEU 84 HB2 -0.03 -0.11 -0.06 -0.04 1.64 1.40 2d90A11 LEU 84 HB3 -0.03 -0.04 0.27 -0.04 1.64 1.81 2d90A11 LEU 84 HG -0.03 0.19 -0.46 -0.04 1.64 1.30 2d90A11 LEU 84 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2d90A11 LEU 84 HD23 -0.02 -0.04 -0.32 -0.04 0.89 0.47 2d90A11 VAL 85 H -0.05 0.48 0.22 -0.55 8.24 8.34 2d90A11 VAL 85 HA -0.02 0.30 0.95 -0.75 4.13 4.60 2d90A11 VAL 85 HB -0.02 -0.03 -0.08 -0.04 2.12 1.96 2d90A11 VAL 85 HG13 -0.05 -0.04 -0.42 -0.04 0.97 0.42 2d90A11 VAL 85 HG23 -0.04 0.00 -0.17 -0.04 0.95 0.70 2d90A11 LEU 86 H -0.01 0.59 0.33 -0.55 8.37 8.73 2d90A11 LEU 86 HA -0.01 -0.03 1.04 -0.75 4.35 4.59 2d90A11 LEU 86 HB2 -0.01 0.10 0.00 -0.04 1.64 1.69 2d90A11 LEU 86 HB3 -0.01 0.10 -0.07 -0.04 1.64 1.62 2d90A11 LEU 86 HG -0.01 -0.11 0.03 -0.04 1.64 1.51 2d90A11 LEU 86 HD13 -0.01 0.06 -0.12 -0.04 0.93 0.82 2d90A11 LEU 86 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.66 2d90A11 ASP 87 H -0.01 -0.02 0.19 -0.55 8.40 8.02 2d90A11 ASP 87 HA -0.01 0.27 0.91 -0.75 4.63 5.04 2d90A11 ASP 87 HB2 -0.01 -0.07 0.12 -0.04 2.71 2.71 2d90A11 ASP 87 HB3 -0.01 0.07 -0.04 -0.04 2.70 2.68 2d90A11 LYS 88 H -0.01 -0.04 0.14 -0.55 8.42 7.95 2d90A11 LYS 88 HA -0.01 0.08 0.37 -0.75 4.32 4.01 2d90A11 LYS 88 HB2 -0.01 -0.10 0.12 -0.04 1.87 1.84 2d90A11 LYS 88 HB3 -0.01 0.09 0.03 -0.04 1.79 1.87 2d90A11 LYS 88 HG2 -0.01 -0.13 0.16 -0.04 1.46 1.44 2d90A11 LYS 88 HG3 -0.01 0.04 0.06 -0.04 1.46 1.51 2d90A11 LYS 88 HD2 -0.01 0.02 0.07 -0.04 1.69 1.74 2d90A11 LYS 88 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 2d90A11 LYS 88 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 2d90A11 LYS 88 HE3 -0.01 0.02 0.01 -0.04 2.99 2.98 2d90A11 GLU 89 H -0.01 0.02 -0.29 -0.55 8.60 7.76 2d90A11 GLU 89 HA -0.02 0.24 0.90 -0.75 4.29 4.66 2d90A11 GLU 89 HB2 -0.02 0.06 0.07 -0.04 2.09 2.16 2d90A11 GLU 89 HB3 -0.02 0.02 -0.04 -0.04 1.99 1.92 2d90A11 GLU 89 HG2 -0.01 -0.06 -0.03 -0.04 2.34 2.20 2d90A11 GLU 89 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 2d90A11 ALA 90 H -0.02 0.28 -0.12 -0.55 8.40 8.00 2d90A11 ALA 90 HA -0.01 0.16 0.83 -0.75 4.34 4.56 2d90A11 ALA 90 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 2d90A11 GLU 91 H -0.02 0.04 0.13 -0.55 8.60 8.20 2d90A11 GLU 91 HA -0.03 0.09 0.52 -0.75 4.29 4.12 2d90A11 GLU 91 HB2 -0.06 0.02 0.01 -0.04 2.09 2.02 2d90A11 GLU 91 HB3 -0.02 0.03 0.12 -0.04 1.99 2.07 2d90A11 GLU 91 HG2 -0.04 -0.00 0.10 -0.04 2.34 2.35 2d90A11 GLU 91 HG3 -0.10 -0.02 -0.20 -0.04 2.34 1.98 2d90A11 SER 92 H -0.05 0.14 0.14 -0.55 8.46 8.15 2d90A11 SER 92 HA -0.06 0.11 0.76 -0.75 4.49 4.54 2d90A11 SER 92 HB2 -0.03 -0.04 0.15 -0.04 3.95 4.00 2d90A11 SER 92 HB3 -0.03 0.08 -0.02 -0.04 3.93 3.91 2d90A11 ILE 93 H -0.10 0.13 0.10 -0.55 8.25 7.83 2d90A11 ILE 93 HA -0.37 -0.03 0.31 -0.75 4.18 3.33 2d90A11 ILE 93 HB -0.07 -0.01 0.04 -0.04 1.89 1.81 2d90A11 ILE 93 HG12 -0.10 0.01 0.10 -0.04 1.49 1.46 2d90A11 ILE 93 HG13 -0.06 0.01 0.04 -0.04 1.21 1.17 2d90A11 ILE 93 HG23 -0.05 0.03 -0.06 -0.04 0.93 0.80 2d90A11 ILE 93 HD13 -0.11 -0.00 0.04 -0.04 0.88 0.76 2d90A11 TYR 94 H -0.62 0.04 0.16 -0.55 8.29 7.32 2d90A11 TYR 94 HA 0.00 0.07 0.44 -0.75 4.56 4.33 2d90A11 TYR 94 HB2 0.00 -0.02 0.10 -0.04 3.06 3.10 2d90A11 TYR 94 HB3 0.00 -0.00 0.05 -0.04 2.98 2.99 2d90A11 TYR 94 HD2 0.00 0.01 0.05 -0.04 7.15 7.18 2d90A11 TYR 94 HE2 0.00 0.01 0.01 -0.04 6.85 6.83 2d90A11 SER 95 H 0.10 0.15 0.09 -0.55 8.46 8.26 2d90A11 SER 95 HA 0.05 0.18 0.89 -0.75 4.49 4.86 2d90A11 SER 95 HB2 0.02 0.09 -0.09 -0.04 3.95 3.94 2d90A11 SER 95 HB3 0.03 -0.03 0.17 -0.04 3.93 4.06 2d90A11 LEU 96 H 0.05 0.16 -0.07 -0.55 8.37 7.96 2d90A11 LEU 96 HA 0.02 0.04 0.47 -0.75 4.35 4.13 2d90A11 LEU 96 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 2d90A11 LEU 96 HB3 0.02 0.00 0.09 -0.04 1.64 1.71 2d90A11 LEU 96 HG 0.01 0.04 -0.26 -0.04 1.64 1.39 2d90A11 LEU 96 HD13 -0.00 0.00 -0.00 -0.04 0.93 0.89 2d90A11 LEU 96 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.78 2d90A11 SER 97 H 0.01 0.20 0.24 -0.55 8.46 8.37 2d90A11 SER 97 HA 0.01 0.13 0.85 -0.75 4.49 4.72 2d90A11 SER 97 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 2d90A11 SER 97 HB3 0.01 -0.03 0.00 -0.04 3.93 3.87 2d90A11 GLY 98 H 0.01 0.12 -0.03 -0.55 8.43 7.98 2d90A11 GLY 98 HA2 0.00 0.11 0.42 -0.51 4.01 4.03 2d90A11 GLY 98 HA3 0.00 0.04 0.36 -0.51 4.01 3.90 2d90A11 PRO 99 HA 0.00 -0.00 0.45 -0.51 4.44 4.38 2d90A11 PRO 99 HB2 0.00 0.06 -0.19 -0.04 2.28 2.12 2d90A11 PRO 99 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 2d90A11 PRO 99 HG2 0.00 0.07 0.03 -0.04 2.03 2.09 2d90A11 PRO 99 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 2d90A11 PRO 99 HD2 0.00 0.15 0.12 -0.04 3.68 3.91 2d90A11 PRO 99 HD3 0.00 0.07 0.09 -0.04 3.65 3.76 2d90A11 SER 100 H 0.00 0.06 0.17 -0.55 8.46 8.15 2d90A11 SER 100 HA 0.00 0.22 0.72 -0.75 4.49 4.68 2d90A11 SER 100 HB2 0.00 0.07 0.06 -0.04 3.95 4.05 2d90A11 SER 100 HB3 0.00 -0.07 0.17 -0.04 3.93 3.99 2d90A11 SER 101 H 0.00 0.03 0.07 -0.55 8.46 8.02 2d90A11 SER 101 HA 0.00 0.10 0.54 -0.75 4.49 4.37 2d90A11 SER 101 HB2 0.00 -0.00 0.22 -0.04 3.95 4.12 2d90A11 SER 101 HB3 0.00 0.03 0.08 -0.04 3.93 4.01 2d90A11 GLY 102 H 0.00 0.40 0.11 -0.55 8.43 8.39 2d90A11 GLY 102 HA2 0.00 0.20 0.59 -0.51 4.01 4.29 2d90A11 GLY 102 HA3 0.00 0.08 0.02 -0.51 4.01 3.60