============================================================================= 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 6.254 6.548 1.432 -99.200 -91.000 PHE 21 1.000 1.727 3.450 2.592 -99.200 -91.000 TYR 22 0.840 0.579 4.674 10.645 -99.200 -91.000 HIS 67 0.900 4.680 -4.517 10.092 -99.200 -91.000 TYR 94 0.840 -19.751 -12.360 10.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d90A9 GLY 1 HA2 -0.01 -0.09 0.20 -0.51 4.01 3.60 2d90A9 GLY 1 HA3 -0.00 -0.02 0.16 -0.51 4.01 3.64 2d90A9 SER 2 H -0.01 0.16 0.02 -0.55 8.46 8.08 2d90A9 SER 2 HA -0.00 0.10 0.69 -0.75 4.49 4.52 2d90A9 SER 2 HB2 -0.00 0.11 -0.24 -0.04 3.95 3.77 2d90A9 SER 2 HB3 -0.00 -0.06 0.04 -0.04 3.93 3.86 2d90A9 SER 3 H -0.00 0.17 0.07 -0.55 8.46 8.15 2d90A9 SER 3 HA -0.01 0.05 0.56 -0.75 4.49 4.34 2d90A9 SER 3 HB2 -0.00 0.00 0.17 -0.04 3.95 4.08 2d90A9 SER 3 HB3 -0.01 0.03 -0.02 -0.04 3.93 3.89 2d90A9 GLY 4 H -0.01 0.14 0.23 -0.55 8.43 8.24 2d90A9 GLY 4 HA2 -0.00 0.16 0.79 -0.51 4.01 4.44 2d90A9 GLY 4 HA3 -0.00 0.02 0.26 -0.51 4.01 3.78 2d90A9 SER 5 H -0.01 0.10 0.19 -0.55 8.46 8.19 2d90A9 SER 5 HA -0.01 0.12 0.67 -0.75 4.49 4.53 2d90A9 SER 5 HB2 -0.01 0.01 0.10 -0.04 3.95 4.01 2d90A9 SER 5 HB3 -0.01 0.09 -0.01 -0.04 3.93 3.96 2d90A9 SER 6 H -0.01 0.11 0.15 -0.55 8.46 8.17 2d90A9 SER 6 HA -0.01 0.02 0.50 -0.75 4.49 4.25 2d90A9 SER 6 HB2 -0.01 -0.08 0.05 -0.04 3.95 3.88 2d90A9 SER 6 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 2d90A9 GLY 7 H -0.01 0.06 0.14 -0.55 8.43 8.07 2d90A9 GLY 7 HA2 -0.02 0.00 0.49 -0.51 4.01 3.97 2d90A9 GLY 7 HA3 -0.02 0.19 0.81 -0.51 4.01 4.48 2d90A9 ARG 8 H -0.02 0.33 0.26 -0.55 8.46 8.48 2d90A9 ARG 8 HA -0.02 0.08 0.63 -0.75 4.34 4.28 2d90A9 ARG 8 HB2 -0.02 0.10 0.02 -0.04 1.90 1.95 2d90A9 ARG 8 HB3 -0.02 -0.07 0.08 -0.04 1.80 1.75 2d90A9 ARG 8 HG2 -0.02 0.04 0.02 -0.04 1.67 1.67 2d90A9 ARG 8 HG3 -0.03 -0.06 -0.18 -0.04 1.67 1.36 2d90A9 ARG 8 HD2 -0.02 -0.05 -0.07 -0.04 3.22 3.04 2d90A9 ARG 8 HD3 -0.03 -0.02 -0.13 -0.04 3.22 3.00 2d90A9 VAL 9 H -0.02 0.12 0.19 -0.55 8.24 7.98 2d90A9 VAL 9 HA -0.04 0.23 0.91 -0.75 4.13 4.48 2d90A9 VAL 9 HB -0.02 -0.02 0.14 -0.04 2.12 2.18 2d90A9 VAL 9 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 2d90A9 VAL 9 HG23 -0.02 0.00 -0.04 -0.04 0.95 0.85 2d90A9 VAL 10 H -0.06 0.74 0.39 -0.55 8.24 8.76 2d90A9 VAL 10 HA -0.05 0.30 0.92 -0.75 4.13 4.55 2d90A9 VAL 10 HB -0.14 -0.15 -0.07 -0.04 2.12 1.73 2d90A9 VAL 10 HG13 -0.09 0.02 -0.24 -0.04 0.97 0.63 2d90A9 VAL 10 HG23 -0.08 -0.02 -0.39 -0.04 0.95 0.42 2d90A9 VAL 11 H -0.04 0.35 0.15 -0.55 8.24 8.15 2d90A9 VAL 11 HA -0.04 0.29 1.03 -0.75 4.13 4.66 2d90A9 VAL 11 HB -0.01 0.02 0.09 -0.04 2.12 2.18 2d90A9 VAL 11 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.77 2d90A9 VAL 11 HG23 -0.02 -0.00 -0.25 -0.04 0.95 0.64 2d90A9 ILE 12 H 0.01 0.49 0.30 -0.55 8.25 8.50 2d90A9 ILE 12 HA 0.07 0.27 0.98 -0.75 4.18 4.75 2d90A9 ILE 12 HB 0.24 -0.04 -0.08 -0.04 1.89 1.98 2d90A9 ILE 12 HG12 -0.00 0.17 -0.13 -0.04 1.49 1.49 2d90A9 ILE 12 HG13 -0.09 -0.13 -0.38 -0.04 1.21 0.58 2d90A9 ILE 12 HG23 0.25 -0.03 -0.37 -0.04 0.93 0.75 2d90A9 ILE 12 HD13 -0.28 -0.03 -0.18 -0.04 0.88 0.35 2d90A9 LYS 13 H 0.10 0.21 0.09 -0.55 8.42 8.26 2d90A9 LYS 13 HA 0.11 0.22 0.92 -0.75 4.32 4.82 2d90A9 LYS 13 HB2 0.03 0.02 0.09 -0.04 1.87 1.96 2d90A9 LYS 13 HB3 0.03 0.02 -0.03 -0.04 1.79 1.77 2d90A9 LYS 13 HG2 0.05 0.03 -0.35 -0.04 1.46 1.15 2d90A9 LYS 13 HG3 0.04 -0.03 -0.17 -0.04 1.46 1.26 2d90A9 LYS 13 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2d90A9 LYS 13 HD3 0.02 0.01 -0.09 -0.04 1.68 1.58 2d90A9 LYS 13 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2d90A9 LYS 13 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 2d90A9 LYS 14 H -0.05 0.62 0.15 -0.55 8.42 8.59 2d90A9 LYS 14 HA -0.37 0.12 0.40 -0.75 4.32 3.71 2d90A9 LYS 14 HB2 -0.41 0.23 0.20 -0.04 1.87 1.85 2d90A9 LYS 14 HB3 -0.17 -0.03 0.08 -0.04 1.79 1.63 2d90A9 LYS 14 HG2 -0.24 -0.20 -0.06 -0.04 1.46 0.92 2d90A9 LYS 14 HG3 -0.65 -0.08 -0.09 -0.04 1.46 0.59 2d90A9 LYS 14 HD2 -0.15 0.04 -0.02 -0.04 1.69 1.53 2d90A9 LYS 14 HD3 -0.16 -0.08 -0.10 -0.04 1.68 1.30 2d90A9 LYS 14 HE2 -0.45 -0.13 -0.08 -0.04 2.99 2.28 2d90A9 LYS 14 HE3 -0.17 0.24 0.04 -0.04 2.99 3.06 2d90A9 GLY 15 H -0.11 0.19 0.33 -0.55 8.43 8.29 2d90A9 GLY 15 HA2 -0.04 0.22 1.03 -0.51 4.01 4.71 2d90A9 GLY 15 HA3 -0.03 0.04 0.41 -0.51 4.01 3.93 2d90A9 SER 16 H -0.05 0.15 0.14 -0.55 8.46 8.15 2d90A9 SER 16 HA -0.03 0.24 0.94 -0.75 4.49 4.88 2d90A9 SER 16 HB2 -0.01 -0.02 0.14 -0.04 3.95 4.02 2d90A9 SER 16 HB3 -0.01 0.03 0.13 -0.04 3.93 4.03 2d90A9 ASN 17 H -0.06 0.28 -0.19 -0.55 8.53 8.02 2d90A9 ASN 17 HA -0.07 0.05 0.27 -0.75 4.76 4.25 2d90A9 ASN 17 HB2 -0.03 -0.00 0.00 -0.04 2.88 2.81 2d90A9 ASN 17 HB3 -0.03 0.12 -0.13 -0.04 2.79 2.71 2d90A9 ASN 17 HD21 -0.02 0.00 0.03 -0.04 7.03 7.00 2d90A9 ASN 17 HD22 -0.02 -0.02 0.05 -0.04 7.74 7.71 2d90A9 GLY 18 H -0.17 0.05 -0.28 -0.55 8.43 7.50 2d90A9 GLY 18 HA2 -0.22 0.08 0.25 -0.51 4.01 3.62 2d90A9 GLY 18 HA3 -0.10 0.15 0.50 -0.51 4.01 4.06 2d90A9 TYR 19 H 0.05 0.11 0.13 -0.55 8.29 8.03 2d90A9 TYR 19 HA 0.08 0.19 0.85 -0.75 4.56 4.93 2d90A9 TYR 19 HB2 0.04 -0.07 0.12 -0.04 3.06 3.11 2d90A9 TYR 19 HB3 0.39 0.02 -0.12 -0.04 2.98 3.22 2d90A9 TYR 19 HD2 0.00 -0.07 -0.13 -0.04 7.15 6.92 2d90A9 TYR 19 HE2 0.02 0.11 -0.13 -0.04 6.85 6.81 2d90A9 GLY 20 H 0.11 0.03 0.20 -0.55 8.43 8.23 2d90A9 GLY 20 HA2 0.13 0.12 0.32 -0.51 4.01 4.07 2d90A9 GLY 20 HA3 0.17 0.11 0.98 -0.51 4.01 4.76 2d90A9 PHE 21 H -0.06 -0.01 0.18 -0.55 8.34 7.90 2d90A9 PHE 21 HA 0.17 0.16 0.66 -0.75 4.62 4.87 2d90A9 PHE 21 HB2 0.04 0.06 -0.01 -0.04 3.15 3.20 2d90A9 PHE 21 HB3 0.05 -0.01 -0.32 -0.04 3.06 2.74 2d90A9 PHE 21 HD2 0.02 0.01 -0.26 -0.04 7.28 7.02 2d90A9 PHE 21 HE2 -0.33 0.02 -0.14 -0.04 7.38 6.88 2d90A9 PHE 21 HZ -0.38 0.04 -0.12 -0.04 7.32 6.81 2d90A9 TYR 22 H 0.38 0.36 0.21 -0.55 8.29 8.68 2d90A9 TYR 22 HA -0.15 0.17 0.85 -0.75 4.56 4.67 2d90A9 TYR 22 HB2 0.01 0.06 -0.01 -0.04 3.06 3.08 2d90A9 TYR 22 HB3 -0.01 -0.01 0.07 -0.04 2.98 2.99 2d90A9 TYR 22 HD2 0.00 -0.03 -0.08 -0.04 7.15 7.00 2d90A9 TYR 22 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 2d90A9 LEU 23 H 0.04 0.21 0.19 -0.55 8.37 8.26 2d90A9 LEU 23 HA 0.03 0.49 0.85 -0.75 4.35 4.97 2d90A9 LEU 23 HB2 -0.20 -0.05 0.03 -0.04 1.64 1.38 2d90A9 LEU 23 HB3 -0.14 0.00 -0.02 -0.04 1.64 1.44 2d90A9 LEU 23 HG 0.10 -0.02 -0.66 -0.04 1.64 1.01 2d90A9 LEU 23 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.76 2d90A9 LEU 23 HD23 0.10 0.01 -0.17 -0.04 0.89 0.79 2d90A9 ARG 24 H -0.03 0.37 0.29 -0.55 8.46 8.55 2d90A9 ARG 24 HA 0.03 0.14 0.83 -0.75 4.34 4.59 2d90A9 ARG 24 HB2 0.06 -0.01 -0.23 -0.04 1.90 1.68 2d90A9 ARG 24 HB3 0.03 0.02 -0.10 -0.04 1.80 1.71 2d90A9 ARG 24 HG2 0.06 0.10 -0.00 -0.04 1.67 1.79 2d90A9 ARG 24 HG3 0.12 -0.02 0.14 -0.04 1.67 1.87 2d90A9 ARG 24 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.20 2d90A9 ARG 24 HD3 0.04 -0.01 -0.08 -0.04 3.22 3.13 2d90A9 ALA 25 H 0.11 0.13 0.14 -0.55 8.40 8.23 2d90A9 ALA 25 HA 0.03 0.13 0.70 -0.75 4.34 4.44 2d90A9 ALA 25 HB3 0.07 -0.01 0.17 -0.04 1.41 1.60 2d90A9 GLY 26 H 0.01 0.26 0.32 -0.55 8.43 8.47 2d90A9 GLY 26 HA2 0.01 0.01 0.49 -0.51 4.01 4.02 2d90A9 GLY 26 HA3 0.01 0.09 0.34 -0.51 4.01 3.94 2d90A9 PRO 27 HA -0.00 0.11 0.37 -0.51 4.44 4.40 2d90A9 PRO 27 HB2 -0.01 -0.13 0.18 -0.04 2.28 2.27 2d90A9 PRO 27 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 2d90A9 PRO 27 HG2 -0.01 -0.02 0.01 -0.04 2.03 1.97 2d90A9 PRO 27 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 2d90A9 PRO 27 HD2 -0.00 0.14 0.16 -0.04 3.68 3.95 2d90A9 PRO 27 HD3 0.00 0.13 0.16 -0.04 3.65 3.90 2d90A9 GLU 28 H -0.01 0.11 0.11 -0.55 8.60 8.26 2d90A9 GLU 28 HA -0.00 0.07 0.29 -0.75 4.29 3.88 2d90A9 GLU 28 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 2d90A9 GLU 28 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 2d90A9 GLU 28 HG2 -0.01 0.03 0.09 -0.04 2.34 2.41 2d90A9 GLU 28 HG3 -0.01 -0.02 0.10 -0.04 2.34 2.37 2d90A9 GLN 29 H -0.01 -0.13 -0.95 -0.55 8.47 6.83 2d90A9 GLN 29 HA -0.01 -0.07 0.30 -0.75 4.36 3.82 2d90A9 GLN 29 HB2 -0.01 -0.03 -0.01 -0.04 2.15 2.06 2d90A9 GLN 29 HB3 -0.01 0.09 -0.07 -0.04 2.02 2.00 2d90A9 GLN 29 HG2 -0.01 -0.13 -0.03 -0.04 2.40 2.18 2d90A9 GLN 29 HG3 -0.01 0.13 -0.04 -0.04 2.39 2.43 2d90A9 GLN 29 HE21 -0.01 0.20 -0.04 -0.04 6.97 7.09 2d90A9 GLN 29 HE22 -0.01 -0.10 -0.02 -0.04 7.69 7.52 2d90A9 LYS 30 H -0.01 0.06 0.37 -0.55 8.42 8.29 2d90A9 LYS 30 HA -0.00 0.08 0.40 -0.75 4.32 4.05 2d90A9 LYS 30 HB2 -0.01 -0.09 0.17 -0.04 1.87 1.90 2d90A9 LYS 30 HB3 -0.00 -0.08 0.02 -0.04 1.79 1.68 2d90A9 LYS 30 HG2 -0.00 0.15 0.20 -0.04 1.46 1.76 2d90A9 LYS 30 HG3 -0.00 -0.10 0.06 -0.04 1.46 1.38 2d90A9 LYS 30 HD2 -0.00 -0.10 -0.04 -0.04 1.69 1.51 2d90A9 LYS 30 HD3 -0.00 0.15 0.06 -0.04 1.68 1.85 2d90A9 LYS 30 HE2 -0.00 0.13 0.07 -0.04 2.99 3.15 2d90A9 LYS 30 HE3 -0.00 -0.09 0.03 -0.04 2.99 2.89 2d90A9 GLY 31 H -0.00 0.22 0.30 -0.55 8.43 8.40 2d90A9 GLY 31 HA2 -0.01 -0.07 0.46 -0.51 4.01 3.88 2d90A9 GLY 31 HA3 -0.01 0.14 0.77 -0.51 4.01 4.40 2d90A9 GLN 32 H -0.01 0.37 0.31 -0.55 8.47 8.60 2d90A9 GLN 32 HA -0.01 0.24 1.09 -0.75 4.36 4.92 2d90A9 GLN 32 HB2 -0.01 -0.06 0.08 -0.04 2.15 2.12 2d90A9 GLN 32 HB3 -0.05 -0.04 0.10 -0.04 2.02 1.99 2d90A9 GLN 32 HG2 -0.02 0.00 -0.15 -0.04 2.40 2.19 2d90A9 GLN 32 HG3 -0.06 -0.08 -0.12 -0.04 2.39 2.09 2d90A9 GLN 32 HE21 -0.14 -0.08 -0.26 -0.04 6.97 6.45 2d90A9 GLN 32 HE22 -0.01 -0.12 -0.25 -0.04 7.69 7.26 2d90A9 ILE 33 H -0.00 0.32 0.30 -0.55 8.25 8.31 2d90A9 ILE 33 HA 0.01 0.36 0.68 -0.75 4.18 4.48 2d90A9 ILE 33 HB 0.02 -0.10 -0.01 -0.04 1.89 1.75 2d90A9 ILE 33 HG12 0.01 0.11 -0.15 -0.04 1.49 1.41 2d90A9 ILE 33 HG13 0.01 -0.02 -0.02 -0.04 1.21 1.14 2d90A9 ILE 33 HG23 0.02 0.02 -0.13 -0.04 0.93 0.79 2d90A9 ILE 33 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 2d90A9 ILE 34 H 0.03 0.29 0.25 -0.55 8.25 8.28 2d90A9 ILE 34 HA 0.12 0.49 0.88 -0.75 4.18 4.92 2d90A9 ILE 34 HB 0.05 -0.08 0.20 -0.04 1.89 2.01 2d90A9 ILE 34 HG12 0.17 0.13 -0.05 -0.04 1.49 1.70 2d90A9 ILE 34 HG13 0.03 0.21 -0.01 -0.04 1.21 1.40 2d90A9 ILE 34 HG23 0.15 -0.05 -0.11 -0.04 0.93 0.88 2d90A9 ILE 34 HD13 -0.08 -0.03 -0.07 -0.04 0.88 0.66 2d90A9 LYS 35 H 0.16 0.33 0.20 -0.55 8.42 8.55 2d90A9 LYS 35 HA 0.03 0.01 0.50 -0.75 4.32 4.11 2d90A9 LYS 35 HB2 -0.03 -0.07 0.11 -0.04 1.87 1.84 2d90A9 LYS 35 HB3 0.02 0.17 -0.11 -0.04 1.79 1.82 2d90A9 LYS 35 HG2 0.03 -0.05 -0.28 -0.04 1.46 1.12 2d90A9 LYS 35 HG3 -0.01 0.04 -0.18 -0.04 1.46 1.26 2d90A9 LYS 35 HD2 0.03 0.03 -0.33 -0.04 1.69 1.39 2d90A9 LYS 35 HD3 0.06 -0.13 -0.94 -0.04 1.68 0.62 2d90A9 LYS 35 HE2 0.05 0.02 -0.38 -0.04 2.99 2.64 2d90A9 LYS 35 HE3 0.13 -0.10 -0.76 -0.04 2.99 2.22 2d90A9 ASP 36 H -0.06 0.17 0.13 -0.55 8.40 8.09 2d90A9 ASP 36 HA -0.13 0.08 0.29 -0.75 4.63 4.12 2d90A9 ASP 36 HB2 -0.82 0.02 -0.37 -0.04 2.71 1.51 2d90A9 ASP 36 HB3 -0.88 0.02 0.19 -0.04 2.70 1.99 2d90A9 ILE 37 H 0.03 -0.03 -0.21 -0.55 8.25 7.49 2d90A9 ILE 37 HA 0.17 0.28 0.50 -0.75 4.18 4.38 2d90A9 ILE 37 HB 0.05 -0.07 0.02 -0.04 1.89 1.86 2d90A9 ILE 37 HG12 0.16 0.09 -0.06 -0.04 1.49 1.64 2d90A9 ILE 37 HG13 0.09 -0.16 -0.22 -0.04 1.21 0.88 2d90A9 ILE 37 HG23 0.08 0.03 -0.26 -0.04 0.93 0.74 2d90A9 ILE 37 HD13 0.06 0.01 -0.32 -0.04 0.88 0.58 2d90A9 GLU 38 H 0.14 0.26 0.26 -0.55 8.60 8.71 2d90A9 GLU 38 HA 0.06 0.13 0.54 -0.75 4.29 4.26 2d90A9 GLU 38 HB2 0.10 -0.14 0.21 -0.04 2.09 2.21 2d90A9 GLU 38 HB3 0.06 0.13 0.04 -0.04 1.99 2.18 2d90A9 GLU 38 HG2 0.13 0.06 -0.02 -0.04 2.34 2.48 2d90A9 GLU 38 HG3 0.11 -0.04 0.02 -0.04 2.34 2.38 2d90A9 PRO 39 HA 0.03 0.06 0.44 -0.51 4.44 4.46 2d90A9 PRO 39 HB2 0.02 0.05 -0.01 -0.04 2.28 2.29 2d90A9 PRO 39 HB3 0.02 0.05 0.11 -0.04 2.02 2.15 2d90A9 PRO 39 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 2d90A9 PRO 39 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2d90A9 PRO 39 HD2 0.04 0.08 0.21 -0.04 3.68 3.97 2d90A9 PRO 39 HD3 0.03 0.20 0.21 -0.04 3.65 4.05 2d90A9 GLY 40 H 0.02 0.15 0.14 -0.55 8.43 8.20 2d90A9 GLY 40 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 2d90A9 GLY 40 HA3 0.02 0.05 0.32 -0.51 4.01 3.89 2d90A9 SER 41 H 0.04 0.02 -0.84 -0.55 8.46 7.13 2d90A9 SER 41 HA 0.04 0.24 0.81 -0.75 4.49 4.83 2d90A9 SER 41 HB2 0.07 0.06 0.13 -0.04 3.95 4.17 2d90A9 SER 41 HB3 0.06 0.12 -0.15 -0.04 3.93 3.92 2d90A9 PRO 42 HA 0.05 0.09 0.35 -0.51 4.44 4.42 2d90A9 PRO 42 HB2 0.13 -0.00 0.04 -0.04 2.28 2.41 2d90A9 PRO 42 HB3 0.06 0.07 0.12 -0.04 2.02 2.24 2d90A9 PRO 42 HG2 0.00 -0.08 0.22 -0.04 2.03 2.13 2d90A9 PRO 42 HG3 0.02 0.10 0.17 -0.04 2.03 2.27 2d90A9 PRO 42 HD2 0.05 0.19 0.24 -0.04 3.68 4.12 2d90A9 PRO 42 HD3 0.03 0.19 0.28 -0.04 3.65 4.10 2d90A9 ALA 43 H 0.13 0.29 -0.53 -0.55 8.40 7.75 2d90A9 ALA 43 HA 0.10 0.09 0.41 -0.75 4.34 4.19 2d90A9 ALA 43 HB3 0.27 0.04 -0.46 -0.04 1.41 1.23 2d90A9 GLU 44 H 0.08 0.17 -0.05 -0.55 8.60 8.25 2d90A9 GLU 44 HA 0.04 0.06 0.38 -0.75 4.29 4.02 2d90A9 GLU 44 HB2 0.05 0.15 0.05 -0.04 2.09 2.30 2d90A9 GLU 44 HB3 0.05 -0.11 0.15 -0.04 1.99 2.04 2d90A9 GLU 44 HG2 0.03 0.04 -0.03 -0.04 2.34 2.33 2d90A9 GLU 44 HG3 0.03 -0.08 -0.01 -0.04 2.34 2.24 2d90A9 ALA 45 H 0.04 0.70 -0.10 -0.55 8.40 8.49 2d90A9 ALA 45 HA 0.02 0.07 0.39 -0.75 4.34 4.06 2d90A9 ALA 45 HB3 0.02 0.01 -0.08 -0.04 1.41 1.32 2d90A9 ALA 46 H 0.03 0.11 -0.64 -0.55 8.40 7.35 2d90A9 ALA 46 HA 0.01 0.08 0.44 -0.75 4.34 4.11 2d90A9 ALA 46 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 2d90A9 GLY 47 H 0.00 0.20 -0.54 -0.55 8.43 7.54 2d90A9 GLY 47 HA2 -0.00 0.04 0.24 -0.51 4.01 3.78 2d90A9 GLY 47 HA3 -0.01 0.16 0.88 -0.51 4.01 4.52 2d90A9 LEU 48 H -0.02 0.15 -0.00 -0.55 8.37 7.95 2d90A9 LEU 48 HA -0.06 0.04 0.25 -0.75 4.35 3.83 2d90A9 LEU 48 HB2 -0.02 0.28 -0.02 -0.04 1.64 1.84 2d90A9 LEU 48 HB3 -0.03 -0.13 -0.01 -0.04 1.64 1.43 2d90A9 LEU 48 HG -0.17 0.02 -0.09 -0.04 1.64 1.37 2d90A9 LEU 48 HD13 -0.38 -0.03 -0.13 -0.04 0.93 0.35 2d90A9 LEU 48 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.57 2d90A9 LYS 49 H -0.02 0.15 0.07 -0.55 8.42 8.07 2d90A9 LYS 49 HA 0.01 0.03 0.46 -0.75 4.32 4.07 2d90A9 LYS 49 HB2 -0.01 -0.06 -0.14 -0.04 1.87 1.62 2d90A9 LYS 49 HB3 0.00 0.06 -0.04 -0.04 1.79 1.77 2d90A9 LYS 49 HG2 0.00 0.00 0.19 -0.04 1.46 1.61 2d90A9 LYS 49 HG3 -0.01 0.20 -0.29 -0.04 1.46 1.32 2d90A9 LYS 49 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 2d90A9 LYS 49 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 2d90A9 LYS 49 HE2 -0.01 0.06 -0.08 -0.04 2.99 2.92 2d90A9 LYS 49 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2d90A9 ASN 50 H 0.02 0.12 0.07 -0.55 8.53 8.19 2d90A9 ASN 50 HA 0.03 -0.01 0.26 -0.75 4.76 4.29 2d90A9 ASN 50 HB2 0.01 0.05 0.05 -0.04 2.88 2.95 2d90A9 ASN 50 HB3 0.02 0.00 0.11 -0.04 2.79 2.88 2d90A9 ASN 50 HD21 0.02 0.04 0.01 -0.04 7.03 7.06 2d90A9 ASN 50 HD22 0.01 0.05 0.04 -0.04 7.74 7.80 2d90A9 ASN 51 H 0.02 0.40 0.28 -0.55 8.53 8.68 2d90A9 ASN 51 HA 0.02 0.03 0.37 -0.75 4.76 4.42 2d90A9 ASN 51 HB2 0.01 0.03 0.14 -0.04 2.88 3.02 2d90A9 ASN 51 HB3 0.01 -0.09 -0.07 -0.04 2.79 2.60 2d90A9 ASN 51 HD21 0.00 -0.07 -0.08 -0.04 7.03 6.84 2d90A9 ASN 51 HD22 0.00 0.02 0.09 -0.04 7.74 7.82 2d90A9 ASP 52 H 0.02 0.02 -0.23 -0.55 8.40 7.66 2d90A9 ASP 52 HA -0.00 0.17 0.70 -0.75 4.63 4.75 2d90A9 ASP 52 HB2 -0.00 0.01 0.18 -0.04 2.71 2.86 2d90A9 ASP 52 HB3 -0.02 -0.09 -0.08 -0.04 2.70 2.46 2d90A9 LEU 53 H -0.01 0.23 0.22 -0.55 8.37 8.26 2d90A9 LEU 53 HA -0.00 0.36 0.76 -0.75 4.35 4.71 2d90A9 LEU 53 HB2 -0.00 0.07 -0.00 -0.04 1.64 1.66 2d90A9 LEU 53 HB3 -0.01 -0.06 0.20 -0.04 1.64 1.73 2d90A9 LEU 53 HG -0.01 0.03 -0.21 -0.04 1.64 1.42 2d90A9 LEU 53 HD13 -0.01 -0.08 -0.21 -0.04 0.93 0.59 2d90A9 LEU 53 HD23 -0.01 0.03 -0.48 -0.04 0.89 0.39 2d90A9 VAL 54 H -0.01 0.77 0.34 -0.55 8.24 8.78 2d90A9 VAL 54 HA -0.03 0.29 0.88 -0.75 4.13 4.51 2d90A9 VAL 54 HB -0.02 -0.06 0.14 -0.04 2.12 2.14 2d90A9 VAL 54 HG13 -0.04 -0.13 -0.07 -0.04 0.97 0.69 2d90A9 VAL 54 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.67 2d90A9 VAL 55 H -0.02 0.54 0.42 -0.55 8.24 8.63 2d90A9 VAL 55 HA -0.01 0.16 0.86 -0.75 4.13 4.38 2d90A9 VAL 55 HB -0.01 -0.09 0.08 -0.04 2.12 2.06 2d90A9 VAL 55 HG13 -0.01 0.10 -0.04 -0.04 0.97 0.97 2d90A9 VAL 55 HG23 -0.02 0.03 0.02 -0.04 0.95 0.94 2d90A9 ALA 56 H -0.02 0.30 0.26 -0.55 8.40 8.38 2d90A9 ALA 56 HA -0.02 0.08 0.89 -0.75 4.34 4.54 2d90A9 ALA 56 HB3 -0.02 -0.01 -0.19 -0.04 1.41 1.16 2d90A9 VAL 57 H -0.02 0.61 0.17 -0.55 8.24 8.45 2d90A9 VAL 57 HA -0.04 0.20 1.00 -0.75 4.13 4.53 2d90A9 VAL 57 HB -0.02 0.03 0.09 -0.04 2.12 2.18 2d90A9 VAL 57 HG13 -0.03 0.04 -0.15 -0.04 0.97 0.79 2d90A9 VAL 57 HG23 -0.02 -0.05 -0.39 -0.04 0.95 0.45 2d90A9 ASN 58 H -0.03 0.58 0.19 -0.55 8.53 8.72 2d90A9 ASN 58 HA -0.02 -0.01 0.36 -0.75 4.76 4.34 2d90A9 ASN 58 HB2 -0.01 0.23 0.21 -0.04 2.88 3.27 2d90A9 ASN 58 HB3 -0.01 0.02 0.20 -0.04 2.79 2.97 2d90A9 ASN 58 HD21 0.00 0.07 -0.07 -0.04 7.03 6.99 2d90A9 ASN 58 HD22 -0.01 0.01 -0.14 -0.04 7.74 7.57 2d90A9 GLY 59 H -0.02 -0.01 -0.26 -0.55 8.43 7.60 2d90A9 GLY 59 HA2 -0.01 -0.03 0.18 -0.51 4.01 3.64 2d90A9 GLY 59 HA3 -0.01 0.15 0.44 -0.51 4.01 4.08 2d90A9 LYS 60 H -0.01 -0.08 -0.28 -0.55 8.42 7.49 2d90A9 LYS 60 HA -0.01 0.11 0.62 -0.75 4.32 4.29 2d90A9 LYS 60 HB2 -0.01 0.08 -0.03 -0.04 1.87 1.87 2d90A9 LYS 60 HB3 -0.00 0.00 -0.05 -0.04 1.79 1.70 2d90A9 LYS 60 HG2 -0.00 0.20 -0.09 -0.04 1.46 1.52 2d90A9 LYS 60 HG3 -0.01 0.13 -0.66 -0.04 1.46 0.89 2d90A9 LYS 60 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.56 2d90A9 LYS 60 HD3 -0.00 -0.06 -0.03 -0.04 1.68 1.55 2d90A9 LYS 60 HE2 -0.00 0.08 -0.03 -0.04 2.99 3.00 2d90A9 LYS 60 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 2d90A9 SER 61 H -0.01 0.19 0.08 -0.55 8.46 8.18 2d90A9 SER 61 HA -0.01 0.08 0.54 -0.75 4.49 4.35 2d90A9 SER 61 HB2 -0.00 0.01 0.17 -0.04 3.95 4.09 2d90A9 SER 61 HB3 -0.01 0.03 0.10 -0.04 3.93 4.02 2d90A9 VAL 62 H -0.01 0.39 0.50 -0.55 8.24 8.58 2d90A9 VAL 62 HA -0.00 0.16 0.85 -0.75 4.13 4.38 2d90A9 VAL 62 HB -0.00 -0.05 -0.00 -0.04 2.12 2.02 2d90A9 VAL 62 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.82 2d90A9 VAL 62 HG23 -0.01 0.01 -0.45 -0.04 0.95 0.45 2d90A9 GLU 63 H -0.01 0.48 0.22 -0.55 8.60 8.75 2d90A9 GLU 63 HA -0.01 0.05 0.36 -0.75 4.29 3.94 2d90A9 GLU 63 HB2 -0.01 -0.02 -0.28 -0.04 2.09 1.74 2d90A9 GLU 63 HB3 -0.01 0.04 0.21 -0.04 1.99 2.20 2d90A9 GLU 63 HG2 -0.00 -0.13 -0.12 -0.04 2.34 2.05 2d90A9 GLU 63 HG3 -0.00 0.03 -0.29 -0.04 2.34 2.04 2d90A9 ALA 64 H -0.00 -0.06 -0.85 -0.55 8.40 6.93 2d90A9 ALA 64 HA 0.00 0.09 0.50 -0.75 4.34 4.18 2d90A9 ALA 64 HB3 0.00 -0.02 -0.03 -0.04 1.41 1.32 2d90A9 LEU 65 H 0.00 0.19 -0.08 -0.55 8.37 7.94 2d90A9 LEU 65 HA 0.01 0.01 0.44 -0.75 4.35 4.06 2d90A9 LEU 65 HB2 0.01 0.16 0.12 -0.04 1.64 1.88 2d90A9 LEU 65 HB3 0.01 -0.21 0.08 -0.04 1.64 1.49 2d90A9 LEU 65 HG 0.00 0.03 0.03 -0.04 1.64 1.66 2d90A9 LEU 65 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.79 2d90A9 LEU 65 HD23 0.01 -0.02 0.06 -0.04 0.89 0.90 2d90A9 ASP 66 H 0.02 -0.03 0.16 -0.55 8.40 8.01 2d90A9 ASP 66 HA 0.03 0.37 0.71 -0.75 4.63 4.99 2d90A9 ASP 66 HB2 0.04 -0.16 0.09 -0.04 2.71 2.63 2d90A9 ASP 66 HB3 0.05 -0.02 0.18 -0.04 2.70 2.87 2d90A9 HIS 67 H 0.13 0.21 0.11 -0.55 8.41 8.31 2d90A9 HIS 67 HA 0.01 0.10 0.24 -0.75 4.63 4.23 2d90A9 HIS 67 HB2 0.01 0.04 0.10 -0.04 3.26 3.37 2d90A9 HIS 67 HB3 0.00 -0.06 0.11 -0.04 3.20 3.21 2d90A9 HIS 67 HD2 0.02 -0.09 0.06 -0.04 6.97 6.91 2d90A9 HIS 67 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.68 2d90A9 ASP 68 H 0.13 0.06 -0.22 -0.55 8.40 7.82 2d90A9 ASP 68 HA 0.14 0.11 0.35 -0.75 4.63 4.48 2d90A9 ASP 68 HB2 0.04 -0.09 0.07 -0.04 2.71 2.68 2d90A9 ASP 68 HB3 0.03 0.08 -0.04 -0.04 2.70 2.73 2d90A9 GLY 69 H 0.04 -0.02 -0.15 -0.55 8.43 7.76 2d90A9 GLY 69 HA2 0.02 0.06 0.32 -0.51 4.01 3.90 2d90A9 GLY 69 HA3 0.02 -0.04 0.32 -0.51 4.01 3.80 2d90A9 VAL 70 H 0.02 0.61 -0.28 -0.55 8.24 8.03 2d90A9 VAL 70 HA -0.00 0.01 0.34 -0.75 4.13 3.73 2d90A9 VAL 70 HB -0.03 -0.02 0.01 -0.04 2.12 2.04 2d90A9 VAL 70 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.72 2d90A9 VAL 70 HG23 -0.00 0.04 -0.25 -0.04 0.95 0.70 2d90A9 VAL 71 H -0.02 0.45 -0.01 -0.55 8.24 8.11 2d90A9 VAL 71 HA -0.03 -0.05 0.29 -0.75 4.13 3.59 2d90A9 VAL 71 HB 0.08 0.10 0.11 -0.04 2.12 2.37 2d90A9 VAL 71 HG13 -0.01 -0.03 -0.03 -0.04 0.97 0.86 2d90A9 VAL 71 HG23 -0.16 -0.03 0.05 -0.04 0.95 0.76 2d90A9 GLU 72 H 0.02 0.56 -0.76 -0.55 8.60 7.87 2d90A9 GLU 72 HA 0.01 -0.05 0.42 -0.75 4.29 3.92 2d90A9 GLU 72 HB2 0.02 0.04 -0.02 -0.04 2.09 2.10 2d90A9 GLU 72 HB3 0.01 0.22 0.14 -0.04 1.99 2.32 2d90A9 GLU 72 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.23 2d90A9 GLU 72 HG3 0.01 -0.06 -0.08 -0.04 2.34 2.18 2d90A9 MET 73 H 0.01 0.59 0.11 -0.55 8.47 8.63 2d90A9 MET 73 HA 0.01 -0.01 0.34 -0.75 4.52 4.10 2d90A9 MET 73 HB2 -0.00 0.10 0.16 -0.04 2.15 2.37 2d90A9 MET 73 HB3 -0.00 -0.00 -0.04 -0.04 2.03 1.94 2d90A9 MET 73 HG2 0.00 -0.05 0.05 -0.04 2.63 2.60 2d90A9 MET 73 HG3 0.00 0.10 0.09 -0.04 2.56 2.71 2d90A9 MET 73 HE3 0.00 -0.02 -0.09 -0.04 2.10 1.95 2d90A9 ILE 74 H -0.01 0.30 -0.33 -0.55 8.25 7.66 2d90A9 ILE 74 HA -0.02 0.00 0.26 -0.75 4.18 3.67 2d90A9 ILE 74 HB -0.05 0.18 0.04 -0.04 1.89 2.02 2d90A9 ILE 74 HG12 0.13 -0.05 -0.11 -0.04 1.49 1.43 2d90A9 ILE 74 HG13 -0.02 -0.04 -0.11 -0.04 1.21 1.00 2d90A9 ILE 74 HG23 -0.29 -0.02 -0.17 -0.04 0.93 0.41 2d90A9 ILE 74 HD13 0.02 0.00 -0.15 -0.04 0.88 0.71 2d90A9 ARG 75 H 0.01 0.37 -0.20 -0.55 8.46 8.09 2d90A9 ARG 75 HA 0.09 0.01 0.40 -0.75 4.34 4.09 2d90A9 ARG 75 HB2 0.02 0.16 0.27 -0.04 1.90 2.31 2d90A9 ARG 75 HB3 0.03 -0.04 -0.00 -0.04 1.80 1.74 2d90A9 ARG 75 HG2 0.02 -0.06 0.02 -0.04 1.67 1.61 2d90A9 ARG 75 HG3 0.05 -0.03 0.04 -0.04 1.67 1.69 2d90A9 ARG 75 HD2 -0.00 -0.11 -0.00 -0.04 3.22 3.06 2d90A9 ARG 75 HD3 0.00 0.12 0.13 -0.04 3.22 3.43 2d90A9 LYS 76 H 0.02 0.63 -0.01 -0.55 8.42 8.51 2d90A9 LYS 76 HA 0.02 -0.01 0.40 -0.75 4.32 3.98 2d90A9 LYS 76 HB2 0.01 -0.07 0.08 -0.04 1.87 1.86 2d90A9 LYS 76 HB3 0.01 -0.04 0.06 -0.04 1.79 1.78 2d90A9 LYS 76 HG2 0.01 0.07 0.08 -0.04 1.46 1.58 2d90A9 LYS 76 HG3 0.01 0.08 -0.38 -0.04 1.46 1.14 2d90A9 LYS 76 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 2d90A9 LYS 76 HD3 0.01 -0.07 -0.05 -0.04 1.68 1.54 2d90A9 LYS 76 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 2d90A9 LYS 76 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 2d90A9 GLY 77 H 0.04 0.26 -0.78 -0.55 8.43 7.40 2d90A9 GLY 77 HA2 0.03 -0.06 0.37 -0.51 4.01 3.84 2d90A9 GLY 77 HA3 0.04 0.00 0.24 -0.51 4.01 3.79 2d90A9 GLY 78 H 0.07 0.44 -0.37 -0.55 8.43 8.02 2d90A9 GLY 78 HA2 0.04 -0.00 0.26 -0.51 4.01 3.80 2d90A9 GLY 78 HA3 0.04 0.06 0.93 -0.51 4.01 4.53 2d90A9 ASP 79 H 0.05 0.13 0.18 -0.55 8.40 8.20 2d90A9 ASP 79 HA 0.02 0.13 0.74 -0.75 4.63 4.76 2d90A9 ASP 79 HB2 0.03 -0.03 0.19 -0.04 2.71 2.85 2d90A9 ASP 79 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 2d90A9 GLN 80 H 0.07 0.07 0.14 -0.55 8.47 8.20 2d90A9 GLN 80 HA 0.17 0.32 1.13 -0.75 4.36 5.22 2d90A9 GLN 80 HB2 0.06 0.08 0.04 -0.04 2.15 2.29 2d90A9 GLN 80 HB3 0.05 -0.08 0.03 -0.04 2.02 1.99 2d90A9 GLN 80 HG2 0.04 -0.04 0.07 -0.04 2.40 2.43 2d90A9 GLN 80 HG3 0.04 0.01 -0.31 -0.04 2.39 2.08 2d90A9 GLN 80 HE21 0.02 -0.01 -0.10 -0.04 6.97 6.83 2d90A9 GLN 80 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 2d90A9 THR 81 H 0.09 0.51 0.33 -0.55 8.28 8.66 2d90A9 THR 81 HA 0.02 0.17 0.69 -0.75 4.39 4.51 2d90A9 THR 81 HB 0.01 0.19 -0.15 -0.04 4.32 4.33 2d90A9 THR 81 HG23 -0.13 -0.02 -0.17 -0.04 1.22 0.86 2d90A9 THR 82 H -0.03 0.18 0.16 -0.55 8.28 8.05 2d90A9 THR 82 HA -0.05 0.42 1.21 -0.75 4.39 5.21 2d90A9 THR 82 HB -0.03 -0.20 0.16 -0.04 4.32 4.22 2d90A9 THR 82 HG23 -0.03 0.03 -0.03 -0.04 1.22 1.15 2d90A9 LEU 83 H -0.10 0.74 0.32 -0.55 8.37 8.79 2d90A9 LEU 83 HA -0.09 0.17 1.04 -0.75 4.35 4.71 2d90A9 LEU 83 HB2 -0.18 -0.01 -0.06 -0.04 1.64 1.35 2d90A9 LEU 83 HB3 -0.18 0.01 0.02 -0.04 1.64 1.44 2d90A9 LEU 83 HG -0.25 0.04 -0.21 -0.04 1.64 1.17 2d90A9 LEU 83 HD13 -0.80 0.00 -0.16 -0.04 0.93 -0.07 2d90A9 LEU 83 HD23 -0.20 0.00 -0.49 -0.04 0.89 0.16 2d90A9 LEU 84 H -0.06 0.35 0.23 -0.55 8.37 8.33 2d90A9 LEU 84 HA -0.05 0.41 1.01 -0.75 4.35 4.97 2d90A9 LEU 84 HB2 -0.03 -0.01 -0.15 -0.04 1.64 1.40 2d90A9 LEU 84 HB3 -0.03 -0.13 0.23 -0.04 1.64 1.66 2d90A9 LEU 84 HG -0.02 -0.04 -0.20 -0.04 1.64 1.33 2d90A9 LEU 84 HD13 -0.02 0.02 -0.25 -0.04 0.93 0.63 2d90A9 LEU 84 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.72 2d90A9 VAL 85 H -0.05 0.44 0.13 -0.55 8.24 8.21 2d90A9 VAL 85 HA -0.03 0.40 0.99 -0.75 4.13 4.74 2d90A9 VAL 85 HB -0.03 0.01 -0.07 -0.04 2.12 1.99 2d90A9 VAL 85 HG13 -0.07 -0.03 -0.27 -0.04 0.97 0.56 2d90A9 VAL 85 HG23 -0.03 0.01 -0.21 -0.04 0.95 0.67 2d90A9 LEU 86 H -0.02 0.50 0.27 -0.55 8.37 8.57 2d90A9 LEU 86 HA -0.01 0.02 0.84 -0.75 4.35 4.44 2d90A9 LEU 86 HB2 -0.01 0.22 0.05 -0.04 1.64 1.86 2d90A9 LEU 86 HB3 -0.01 -0.24 -0.15 -0.04 1.64 1.21 2d90A9 LEU 86 HG -0.01 0.09 -0.04 -0.04 1.64 1.64 2d90A9 LEU 86 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2d90A9 LEU 86 HD23 -0.02 -0.01 -0.27 -0.04 0.89 0.55 2d90A9 ASP 87 H -0.01 0.03 0.15 -0.55 8.40 8.02 2d90A9 ASP 87 HA -0.01 0.28 0.76 -0.75 4.63 4.91 2d90A9 ASP 87 HB2 -0.01 -0.11 0.20 -0.04 2.71 2.75 2d90A9 ASP 87 HB3 -0.00 0.08 0.01 -0.04 2.70 2.74 2d90A9 LYS 88 H -0.01 0.06 0.14 -0.55 8.42 8.06 2d90A9 LYS 88 HA -0.00 0.12 0.43 -0.75 4.32 4.12 2d90A9 LYS 88 HB2 -0.00 -0.01 0.16 -0.04 1.87 1.98 2d90A9 LYS 88 HB3 -0.00 -0.00 0.06 -0.04 1.79 1.81 2d90A9 LYS 88 HG2 -0.00 0.02 -0.00 -0.04 1.46 1.44 2d90A9 LYS 88 HG3 -0.00 0.03 0.02 -0.04 1.46 1.47 2d90A9 LYS 88 HD2 -0.00 0.00 0.06 -0.04 1.69 1.71 2d90A9 LYS 88 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.67 2d90A9 LYS 88 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2d90A9 LYS 88 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2d90A9 GLU 89 H -0.01 -0.03 -0.28 -0.55 8.60 7.73 2d90A9 GLU 89 HA -0.01 0.19 0.57 -0.75 4.29 4.29 2d90A9 GLU 89 HB2 -0.01 -0.05 0.03 -0.04 2.09 2.03 2d90A9 GLU 89 HB3 -0.01 0.08 0.13 -0.04 1.99 2.15 2d90A9 GLU 89 HG2 -0.01 -0.13 -0.04 -0.04 2.34 2.13 2d90A9 GLU 89 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 2d90A9 ALA 90 H -0.00 0.27 -0.91 -0.55 8.40 7.21 2d90A9 ALA 90 HA -0.00 0.11 0.81 -0.75 4.34 4.50 2d90A9 ALA 90 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 2d90A9 GLU 91 H 0.00 0.08 0.08 -0.55 8.60 8.21 2d90A9 GLU 91 HA 0.01 0.01 0.36 -0.75 4.29 3.91 2d90A9 GLU 91 HB2 0.01 0.02 0.06 -0.04 2.09 2.13 2d90A9 GLU 91 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 2d90A9 GLU 91 HG2 0.01 -0.00 0.06 -0.04 2.34 2.37 2d90A9 GLU 91 HG3 0.01 0.02 0.12 -0.04 2.34 2.44 2d90A9 SER 92 H 0.01 0.12 0.15 -0.55 8.46 8.20 2d90A9 SER 92 HA -0.01 0.14 0.94 -0.75 4.49 4.80 2d90A9 SER 92 HB2 -0.00 0.11 -0.01 -0.04 3.95 4.00 2d90A9 SER 92 HB3 0.01 -0.06 0.12 -0.04 3.93 3.96 2d90A9 ILE 93 H -0.05 0.11 0.08 -0.55 8.25 7.85 2d90A9 ILE 93 HA -0.10 -0.03 0.33 -0.75 4.18 3.64 2d90A9 ILE 93 HB -0.36 0.05 0.06 -0.04 1.89 1.60 2d90A9 ILE 93 HG12 -0.10 -0.02 0.01 -0.04 1.49 1.33 2d90A9 ILE 93 HG13 -0.08 -0.08 0.04 -0.04 1.21 1.05 2d90A9 ILE 93 HG23 -0.10 -0.00 0.05 -0.04 0.93 0.83 2d90A9 ILE 93 HD13 -0.15 0.05 -0.26 -0.04 0.88 0.47 2d90A9 TYR 94 H -0.26 0.03 0.18 -0.55 8.29 7.68 2d90A9 TYR 94 HA 0.00 0.10 0.50 -0.75 4.56 4.41 2d90A9 TYR 94 HB2 0.00 -0.01 0.01 -0.04 3.06 3.02 2d90A9 TYR 94 HB3 0.00 0.02 0.13 -0.04 2.98 3.09 2d90A9 TYR 94 HD2 0.00 0.01 -0.05 -0.04 7.15 7.07 2d90A9 TYR 94 HE2 0.00 0.00 0.02 -0.04 6.85 6.83 2d90A9 SER 95 H 0.10 0.19 0.13 -0.55 8.46 8.34 2d90A9 SER 95 HA 0.08 0.01 0.57 -0.75 4.49 4.39 2d90A9 SER 95 HB2 -0.03 0.10 -0.37 -0.04 3.95 3.62 2d90A9 SER 95 HB3 0.01 -0.02 0.02 -0.04 3.93 3.90 2d90A9 LEU 96 H 0.06 0.11 0.12 -0.55 8.37 8.11 2d90A9 LEU 96 HA 0.03 0.20 0.83 -0.75 4.35 4.65 2d90A9 LEU 96 HB2 0.04 -0.01 0.06 -0.04 1.64 1.69 2d90A9 LEU 96 HB3 0.02 0.03 0.02 -0.04 1.64 1.67 2d90A9 LEU 96 HG 0.02 0.03 -0.02 -0.04 1.64 1.63 2d90A9 LEU 96 HD13 0.02 -0.00 0.04 -0.04 0.93 0.95 2d90A9 LEU 96 HD23 0.05 -0.05 -0.17 -0.04 0.89 0.68 2d90A9 SER 97 H 0.02 0.20 0.12 -0.55 8.46 8.24 2d90A9 SER 97 HA 0.01 0.13 0.86 -0.75 4.49 4.74 2d90A9 SER 97 HB2 0.01 0.00 0.03 -0.04 3.95 3.95 2d90A9 SER 97 HB3 0.01 0.05 -0.15 -0.04 3.93 3.79 2d90A9 GLY 98 H 0.01 0.16 0.04 -0.55 8.43 8.10 2d90A9 GLY 98 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 2d90A9 GLY 98 HA3 0.01 0.15 0.58 -0.51 4.01 4.24 2d90A9 PRO 99 HA 0.01 0.03 0.48 -0.51 4.44 4.45 2d90A9 PRO 99 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 2d90A9 PRO 99 HB3 0.00 0.02 0.14 -0.04 2.02 2.15 2d90A9 PRO 99 HG2 0.00 0.08 0.07 -0.04 2.03 2.14 2d90A9 PRO 99 HG3 0.00 0.05 0.09 -0.04 2.03 2.14 2d90A9 PRO 99 HD2 0.00 0.14 0.23 -0.04 3.68 4.01 2d90A9 PRO 99 HD3 0.00 0.10 0.17 -0.04 3.65 3.89 2d90A9 SER 100 H 0.01 0.10 0.18 -0.55 8.46 8.19 2d90A9 SER 100 HA 0.00 0.25 0.82 -0.75 4.49 4.81 2d90A9 SER 100 HB2 0.01 0.01 0.14 -0.04 3.95 4.06 2d90A9 SER 100 HB3 0.01 0.06 -0.07 -0.04 3.93 3.89 2d90A9 SER 101 H 0.00 0.09 0.03 -0.55 8.46 8.04 2d90A9 SER 101 HA 0.00 0.18 0.96 -0.75 4.49 4.87 2d90A9 SER 101 HB2 0.00 0.03 0.01 -0.04 3.95 3.95 2d90A9 SER 101 HB3 0.00 0.02 -0.03 -0.04 3.93 3.89 2d90A9 GLY 102 H 0.00 0.15 0.03 -0.55 8.43 8.07 2d90A9 GLY 102 HA2 0.00 0.05 0.18 -0.51 4.01 3.73 2d90A9 GLY 102 HA3 0.00 0.19 0.47 -0.51 4.01 4.15