============================================================================= 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 6.348 6.745 1.067 -99.200 -91.000 PHE 21 1.000 1.762 3.425 2.740 -99.200 -91.000 TYR 22 0.840 0.873 4.786 10.301 -99.200 -91.000 HIS 67 0.900 4.413 -4.799 10.061 -99.200 -91.000 TYR 94 0.840 -17.204 -9.100 13.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d90A12 GLY 1 HA2 -0.00 -0.10 0.21 -0.51 4.01 3.61 2d90A12 GLY 1 HA3 -0.00 -0.01 0.11 -0.51 4.01 3.59 2d90A12 SER 2 H -0.00 0.09 0.07 -0.55 8.46 8.07 2d90A12 SER 2 HA -0.00 0.10 0.66 -0.75 4.49 4.49 2d90A12 SER 2 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 2d90A12 SER 2 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 2d90A12 SER 3 H -0.00 0.25 0.16 -0.55 8.46 8.32 2d90A12 SER 3 HA -0.00 0.01 0.46 -0.75 4.49 4.20 2d90A12 SER 3 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 2d90A12 SER 3 HB3 -0.00 0.15 -0.35 -0.04 3.93 3.69 2d90A12 GLY 4 H -0.00 0.20 -0.01 -0.55 8.43 8.07 2d90A12 GLY 4 HA2 -0.00 0.06 0.34 -0.51 4.01 3.90 2d90A12 GLY 4 HA3 -0.01 0.19 0.89 -0.51 4.01 4.58 2d90A12 SER 5 H -0.01 0.19 -0.05 -0.55 8.46 8.05 2d90A12 SER 5 HA -0.01 0.07 0.26 -0.75 4.49 4.06 2d90A12 SER 5 HB2 -0.01 0.26 0.14 -0.04 3.95 4.30 2d90A12 SER 5 HB3 -0.01 -0.02 0.19 -0.04 3.93 4.06 2d90A12 SER 6 H -0.01 0.10 -0.18 -0.55 8.46 7.83 2d90A12 SER 6 HA -0.01 0.13 0.92 -0.75 4.49 4.77 2d90A12 SER 6 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.95 2d90A12 SER 6 HB3 -0.01 0.07 -0.09 -0.04 3.93 3.87 2d90A12 GLY 7 H -0.01 0.15 -0.11 -0.55 8.43 7.91 2d90A12 GLY 7 HA2 -0.02 0.05 0.54 -0.51 4.01 4.08 2d90A12 GLY 7 HA3 -0.02 0.18 0.78 -0.51 4.01 4.44 2d90A12 ARG 8 H -0.02 0.39 0.23 -0.55 8.46 8.51 2d90A12 ARG 8 HA -0.02 0.11 0.71 -0.75 4.34 4.39 2d90A12 ARG 8 HB2 -0.02 0.09 0.04 -0.04 1.90 1.97 2d90A12 ARG 8 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.73 2d90A12 ARG 8 HG2 -0.03 0.02 0.04 -0.04 1.67 1.66 2d90A12 ARG 8 HG3 -0.03 0.02 -0.26 -0.04 1.67 1.36 2d90A12 ARG 8 HD2 -0.02 0.12 -0.10 -0.04 3.22 3.17 2d90A12 ARG 8 HD3 -0.02 -0.04 -0.06 -0.04 3.22 3.06 2d90A12 VAL 9 H -0.02 0.12 0.17 -0.55 8.24 7.96 2d90A12 VAL 9 HA -0.03 0.23 0.89 -0.75 4.13 4.46 2d90A12 VAL 9 HB -0.02 -0.02 0.12 -0.04 2.12 2.17 2d90A12 VAL 9 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 2d90A12 VAL 9 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.85 2d90A12 VAL 10 H -0.05 0.72 0.41 -0.55 8.24 8.77 2d90A12 VAL 10 HA -0.05 0.28 0.92 -0.75 4.13 4.53 2d90A12 VAL 10 HB -0.12 -0.13 -0.04 -0.04 2.12 1.79 2d90A12 VAL 10 HG13 -0.10 -0.01 -0.13 -0.04 0.97 0.70 2d90A12 VAL 10 HG23 -0.08 -0.02 -0.42 -0.04 0.95 0.39 2d90A12 VAL 11 H -0.04 0.32 0.15 -0.55 8.24 8.12 2d90A12 VAL 11 HA -0.02 0.13 0.84 -0.75 4.13 4.33 2d90A12 VAL 11 HB -0.01 0.04 0.05 -0.04 2.12 2.16 2d90A12 VAL 11 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.79 2d90A12 VAL 11 HG23 -0.01 0.03 -0.26 -0.04 0.95 0.67 2d90A12 ILE 12 H 0.04 0.32 0.18 -0.55 8.25 8.24 2d90A12 ILE 12 HA 0.06 0.23 0.84 -0.75 4.18 4.56 2d90A12 ILE 12 HB 0.29 -0.00 -0.07 -0.04 1.89 2.06 2d90A12 ILE 12 HG12 0.02 0.21 -0.18 -0.04 1.49 1.50 2d90A12 ILE 12 HG13 -0.03 -0.20 -0.78 -0.04 1.21 0.16 2d90A12 ILE 12 HG23 0.21 0.00 -0.18 -0.04 0.93 0.92 2d90A12 ILE 12 HD13 -0.19 -0.03 -0.19 -0.04 0.88 0.44 2d90A12 LYS 13 H 0.05 0.21 0.09 -0.55 8.42 8.21 2d90A12 LYS 13 HA 0.05 0.19 0.86 -0.75 4.32 4.67 2d90A12 LYS 13 HB2 -0.01 0.02 0.06 -0.04 1.87 1.91 2d90A12 LYS 13 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 2d90A12 LYS 13 HG2 0.03 0.04 -0.29 -0.04 1.46 1.20 2d90A12 LYS 13 HG3 0.03 -0.12 -0.39 -0.04 1.46 0.93 2d90A12 LYS 13 HD2 0.00 0.02 -0.06 -0.04 1.69 1.62 2d90A12 LYS 13 HD3 0.01 -0.00 -0.10 -0.04 1.68 1.54 2d90A12 LYS 13 HE2 0.00 0.00 -0.05 -0.04 2.99 2.91 2d90A12 LYS 13 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.89 2d90A12 LYS 14 H -0.26 0.78 0.20 -0.55 8.42 8.59 2d90A12 LYS 14 HA -0.58 0.09 0.37 -0.75 4.32 3.45 2d90A12 LYS 14 HB2 -0.38 0.25 0.26 -0.04 1.87 1.96 2d90A12 LYS 14 HB3 -0.18 -0.05 0.08 -0.04 1.79 1.60 2d90A12 LYS 14 HG2 -0.19 -0.07 -0.07 -0.04 1.46 1.09 2d90A12 LYS 14 HG3 -0.48 -0.08 -0.02 -0.04 1.46 0.83 2d90A12 LYS 14 HD2 -0.10 0.05 0.03 -0.04 1.69 1.64 2d90A12 LYS 14 HD3 -0.09 -0.07 -0.03 -0.04 1.68 1.45 2d90A12 LYS 14 HE2 -0.21 -0.16 -0.06 -0.04 2.99 2.53 2d90A12 LYS 14 HE3 0.01 0.26 0.06 -0.04 2.99 3.27 2d90A12 GLY 15 H -0.18 0.32 0.27 -0.55 8.43 8.31 2d90A12 GLY 15 HA2 -0.07 0.10 0.67 -0.51 4.01 4.21 2d90A12 GLY 15 HA3 -0.06 0.08 0.41 -0.51 4.01 3.93 2d90A12 SER 16 H -0.06 0.22 0.17 -0.55 8.46 8.25 2d90A12 SER 16 HA -0.02 0.17 0.83 -0.75 4.49 4.72 2d90A12 SER 16 HB2 -0.01 -0.03 0.17 -0.04 3.95 4.04 2d90A12 SER 16 HB3 -0.00 0.03 0.03 -0.04 3.93 3.94 2d90A12 ASN 17 H -0.03 0.32 0.07 -0.55 8.53 8.35 2d90A12 ASN 17 HA -0.03 0.04 0.28 -0.75 4.76 4.30 2d90A12 ASN 17 HB2 -0.01 0.00 0.04 -0.04 2.88 2.87 2d90A12 ASN 17 HB3 -0.01 0.07 -0.12 -0.04 2.79 2.69 2d90A12 ASN 17 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 2d90A12 ASN 17 HD22 0.01 -0.01 0.05 -0.04 7.74 7.75 2d90A12 GLY 18 H -0.10 0.01 -0.64 -0.55 8.43 7.16 2d90A12 GLY 18 HA2 -0.12 0.06 0.22 -0.51 4.01 3.66 2d90A12 GLY 18 HA3 -0.05 0.15 0.91 -0.51 4.01 4.51 2d90A12 TYR 19 H 0.09 0.10 0.16 -0.55 8.29 8.09 2d90A12 TYR 19 HA 0.06 0.19 0.86 -0.75 4.56 4.91 2d90A12 TYR 19 HB2 0.05 -0.03 0.11 -0.04 3.06 3.15 2d90A12 TYR 19 HB3 0.36 0.00 -0.13 -0.04 2.98 3.18 2d90A12 TYR 19 HD2 0.03 -0.07 -0.13 -0.04 7.15 6.94 2d90A12 TYR 19 HE2 0.03 0.04 -0.13 -0.04 6.85 6.74 2d90A12 GLY 20 H 0.05 0.04 0.21 -0.55 8.43 8.18 2d90A12 GLY 20 HA2 0.05 0.13 0.33 -0.51 4.01 4.00 2d90A12 GLY 20 HA3 0.12 0.09 0.99 -0.51 4.01 4.70 2d90A12 PHE 21 H -0.21 0.09 0.22 -0.55 8.34 7.89 2d90A12 PHE 21 HA 0.07 0.10 0.50 -0.75 4.62 4.54 2d90A12 PHE 21 HB2 0.01 0.02 0.03 -0.04 3.15 3.16 2d90A12 PHE 21 HB3 0.00 0.01 -0.38 -0.04 3.06 2.66 2d90A12 PHE 21 HD2 -0.01 0.01 -0.27 -0.04 7.28 6.96 2d90A12 PHE 21 HE2 -0.31 0.02 -0.18 -0.04 7.38 6.87 2d90A12 PHE 21 HZ -0.31 0.04 -0.15 -0.04 7.32 6.85 2d90A12 TYR 22 H 0.29 0.12 0.17 -0.55 8.29 8.32 2d90A12 TYR 22 HA -0.23 0.20 0.96 -0.75 4.56 4.73 2d90A12 TYR 22 HB2 0.00 0.24 0.10 -0.04 3.06 3.36 2d90A12 TYR 22 HB3 -0.03 -0.03 0.11 -0.04 2.98 2.99 2d90A12 TYR 22 HD2 -0.01 0.04 -0.03 -0.04 7.15 7.10 2d90A12 TYR 22 HE2 -0.01 0.05 -0.00 -0.04 6.85 6.85 2d90A12 LEU 23 H 0.07 0.21 0.17 -0.55 8.37 8.28 2d90A12 LEU 23 HA 0.04 0.42 0.89 -0.75 4.35 4.95 2d90A12 LEU 23 HB2 -0.19 -0.03 0.03 -0.04 1.64 1.41 2d90A12 LEU 23 HB3 -0.13 -0.02 -0.08 -0.04 1.64 1.37 2d90A12 LEU 23 HG 0.07 -0.07 -0.57 -0.04 1.64 1.02 2d90A12 LEU 23 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.69 2d90A12 LEU 23 HD23 0.13 0.04 -0.18 -0.04 0.89 0.83 2d90A12 ARG 24 H -0.01 0.64 0.26 -0.55 8.46 8.80 2d90A12 ARG 24 HA 0.05 0.11 0.94 -0.75 4.34 4.69 2d90A12 ARG 24 HB2 0.05 -0.04 -0.19 -0.04 1.90 1.67 2d90A12 ARG 24 HB3 0.04 0.03 -0.08 -0.04 1.80 1.74 2d90A12 ARG 24 HG2 0.08 0.05 -0.01 -0.04 1.67 1.74 2d90A12 ARG 24 HG3 0.09 -0.00 0.02 -0.04 1.67 1.73 2d90A12 ARG 24 HD2 0.03 -0.04 -0.09 -0.04 3.22 3.08 2d90A12 ARG 24 HD3 0.03 0.02 -0.12 -0.04 3.22 3.12 2d90A12 ALA 25 H 0.16 0.10 0.14 -0.55 8.40 8.25 2d90A12 ALA 25 HA 0.03 0.03 0.50 -0.75 4.34 4.14 2d90A12 ALA 25 HB3 0.10 -0.01 0.19 -0.04 1.41 1.64 2d90A12 GLY 26 H 0.02 0.14 0.39 -0.55 8.43 8.43 2d90A12 GLY 26 HA2 0.02 0.00 0.43 -0.51 4.01 3.96 2d90A12 GLY 26 HA3 0.02 0.05 0.40 -0.51 4.01 3.97 2d90A12 PRO 27 HA 0.02 0.10 0.40 -0.51 4.44 4.45 2d90A12 PRO 27 HB2 0.02 -0.12 0.19 -0.04 2.28 2.32 2d90A12 PRO 27 HB3 0.02 0.06 0.15 -0.04 2.02 2.21 2d90A12 PRO 27 HG2 0.01 -0.03 0.02 -0.04 2.03 1.99 2d90A12 PRO 27 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 2d90A12 PRO 27 HD2 0.02 0.15 0.16 -0.04 3.68 3.97 2d90A12 PRO 27 HD3 0.02 0.12 0.16 -0.04 3.65 3.91 2d90A12 GLU 28 H 0.01 0.10 0.14 -0.55 8.60 8.30 2d90A12 GLU 28 HA 0.01 0.08 0.31 -0.75 4.29 3.94 2d90A12 GLU 28 HB2 0.01 0.01 0.08 -0.04 2.09 2.15 2d90A12 GLU 28 HB3 0.01 -0.01 0.14 -0.04 1.99 2.09 2d90A12 GLU 28 HG2 0.01 -0.08 0.08 -0.04 2.34 2.31 2d90A12 GLU 28 HG3 0.01 0.03 -0.18 -0.04 2.34 2.16 2d90A12 GLN 29 H 0.01 -0.15 -0.90 -0.55 8.47 6.89 2d90A12 GLN 29 HA 0.00 -0.06 0.37 -0.75 4.36 3.92 2d90A12 GLN 29 HB2 0.01 -0.10 -0.00 -0.04 2.15 2.01 2d90A12 GLN 29 HB3 0.01 0.07 -0.11 -0.04 2.02 1.95 2d90A12 GLN 29 HG2 0.00 0.05 -0.06 -0.04 2.40 2.35 2d90A12 GLN 29 HG3 0.00 0.04 -0.01 -0.04 2.39 2.38 2d90A12 GLN 29 HE21 -0.00 0.07 -0.02 -0.04 6.97 6.98 2d90A12 GLN 29 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.60 2d90A12 LYS 30 H 0.00 -0.01 0.20 -0.55 8.42 8.05 2d90A12 LYS 30 HA 0.01 0.19 0.57 -0.75 4.32 4.33 2d90A12 LYS 30 HB2 0.00 -0.13 0.14 -0.04 1.87 1.84 2d90A12 LYS 30 HB3 0.00 0.13 0.09 -0.04 1.79 1.98 2d90A12 LYS 30 HG2 0.00 -0.05 0.18 -0.04 1.46 1.55 2d90A12 LYS 30 HG3 0.00 -0.09 0.05 -0.04 1.46 1.38 2d90A12 LYS 30 HD2 0.00 -0.10 0.04 -0.04 1.69 1.59 2d90A12 LYS 30 HD3 0.00 0.23 0.10 -0.04 1.68 1.97 2d90A12 LYS 30 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 2d90A12 LYS 30 HE3 0.01 -0.02 -0.21 -0.04 2.99 2.72 2d90A12 GLY 31 H 0.00 0.26 0.28 -0.55 8.43 8.43 2d90A12 GLY 31 HA2 -0.00 -0.06 0.37 -0.51 4.01 3.81 2d90A12 GLY 31 HA3 -0.00 0.17 0.78 -0.51 4.01 4.45 2d90A12 GLN 32 H -0.01 0.47 0.24 -0.55 8.47 8.62 2d90A12 GLN 32 HA -0.01 0.19 1.00 -0.75 4.36 4.78 2d90A12 GLN 32 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.09 2d90A12 GLN 32 HB3 -0.05 -0.03 -0.05 -0.04 2.02 1.85 2d90A12 GLN 32 HG2 -0.02 0.00 -0.21 -0.04 2.40 2.13 2d90A12 GLN 32 HG3 -0.06 -0.06 -0.18 -0.04 2.39 2.05 2d90A12 GLN 32 HE21 -0.12 -0.05 -0.28 -0.04 6.97 6.49 2d90A12 GLN 32 HE22 -0.00 -0.04 -0.09 -0.04 7.69 7.52 2d90A12 ILE 33 H 0.00 0.42 0.30 -0.55 8.25 8.42 2d90A12 ILE 33 HA 0.02 0.26 0.72 -0.75 4.18 4.42 2d90A12 ILE 33 HB 0.02 -0.05 0.03 -0.04 1.89 1.85 2d90A12 ILE 33 HG12 0.01 0.09 -0.13 -0.04 1.49 1.43 2d90A12 ILE 33 HG13 0.01 -0.04 0.06 -0.04 1.21 1.19 2d90A12 ILE 33 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.79 2d90A12 ILE 33 HD13 0.02 0.00 -0.01 -0.04 0.88 0.85 2d90A12 ILE 34 H 0.04 0.41 0.26 -0.55 8.25 8.40 2d90A12 ILE 34 HA 0.12 0.44 0.91 -0.75 4.18 4.90 2d90A12 ILE 34 HB 0.05 -0.14 0.21 -0.04 1.89 1.97 2d90A12 ILE 34 HG12 0.18 0.08 -0.01 -0.04 1.49 1.69 2d90A12 ILE 34 HG13 0.05 0.22 0.02 -0.04 1.21 1.45 2d90A12 ILE 34 HG23 0.17 -0.06 0.01 -0.04 0.93 1.01 2d90A12 ILE 34 HD13 -0.08 -0.04 -0.07 -0.04 0.88 0.65 2d90A12 LYS 35 H 0.17 0.31 0.19 -0.55 8.42 8.53 2d90A12 LYS 35 HA 0.07 -0.05 0.47 -0.75 4.32 4.05 2d90A12 LYS 35 HB2 0.02 -0.03 0.07 -0.04 1.87 1.89 2d90A12 LYS 35 HB3 0.04 0.23 -0.04 -0.04 1.79 1.98 2d90A12 LYS 35 HG2 0.06 -0.01 -0.41 -0.04 1.46 1.06 2d90A12 LYS 35 HG3 0.01 0.01 -0.31 -0.04 1.46 1.13 2d90A12 LYS 35 HD2 0.01 0.00 -0.18 -0.04 1.69 1.49 2d90A12 LYS 35 HD3 0.00 0.00 -0.12 -0.04 1.68 1.52 2d90A12 LYS 35 HE2 0.03 0.02 -0.31 -0.04 2.99 2.70 2d90A12 LYS 35 HE3 0.03 0.02 -0.14 -0.04 2.99 2.86 2d90A12 ASP 36 H 0.04 0.15 0.14 -0.55 8.40 8.17 2d90A12 ASP 36 HA 0.01 0.08 0.31 -0.75 4.63 4.27 2d90A12 ASP 36 HB2 -0.34 0.14 0.21 -0.04 2.71 2.68 2d90A12 ASP 36 HB3 -0.25 0.03 0.11 -0.04 2.70 2.55 2d90A12 ILE 37 H 0.10 -0.04 -0.08 -0.55 8.25 7.68 2d90A12 ILE 37 HA 0.20 0.14 0.38 -0.75 4.18 4.14 2d90A12 ILE 37 HB 0.08 -0.06 0.02 -0.04 1.89 1.89 2d90A12 ILE 37 HG12 0.15 0.11 -0.03 -0.04 1.49 1.68 2d90A12 ILE 37 HG13 0.13 -0.16 -0.17 -0.04 1.21 0.96 2d90A12 ILE 37 HG23 0.08 0.02 -0.15 -0.04 0.93 0.84 2d90A12 ILE 37 HD13 0.06 0.01 -0.28 -0.04 0.88 0.62 2d90A12 GLU 38 H 0.13 0.24 0.15 -0.55 8.60 8.59 2d90A12 GLU 38 HA 0.08 0.17 0.64 -0.75 4.29 4.43 2d90A12 GLU 38 HB2 0.08 -0.14 0.16 -0.04 2.09 2.15 2d90A12 GLU 38 HB3 0.06 0.13 0.03 -0.04 1.99 2.17 2d90A12 GLU 38 HG2 0.12 0.05 -0.03 -0.04 2.34 2.44 2d90A12 GLU 38 HG3 0.18 -0.00 -0.03 -0.04 2.34 2.45 2d90A12 PRO 39 HA 0.03 0.04 0.45 -0.51 4.44 4.45 2d90A12 PRO 39 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 2d90A12 PRO 39 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 2d90A12 PRO 39 HG2 0.03 0.04 0.05 -0.04 2.03 2.11 2d90A12 PRO 39 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2d90A12 PRO 39 HD2 0.05 0.08 0.22 -0.04 3.68 3.98 2d90A12 PRO 39 HD3 0.04 0.21 0.22 -0.04 3.65 4.09 2d90A12 GLY 40 H 0.02 0.15 0.15 -0.55 8.43 8.21 2d90A12 GLY 40 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 2d90A12 GLY 40 HA3 0.02 0.06 0.33 -0.51 4.01 3.90 2d90A12 SER 41 H 0.04 0.05 -0.75 -0.55 8.46 7.26 2d90A12 SER 41 HA 0.03 0.23 0.76 -0.75 4.49 4.75 2d90A12 SER 41 HB2 0.05 0.08 0.09 -0.04 3.95 4.13 2d90A12 SER 41 HB3 0.05 0.08 -0.16 -0.04 3.93 3.86 2d90A12 PRO 42 HA 0.03 0.07 0.36 -0.51 4.44 4.38 2d90A12 PRO 42 HB2 0.08 0.04 0.07 -0.04 2.28 2.43 2d90A12 PRO 42 HB3 0.02 -0.00 0.17 -0.04 2.02 2.17 2d90A12 PRO 42 HG2 -0.03 -0.01 0.20 -0.04 2.03 2.15 2d90A12 PRO 42 HG3 -0.01 0.07 0.17 -0.04 2.03 2.22 2d90A12 PRO 42 HD2 0.03 0.23 0.22 -0.04 3.68 4.13 2d90A12 PRO 42 HD3 0.01 0.18 0.29 -0.04 3.65 4.08 2d90A12 ALA 43 H 0.10 0.25 -0.54 -0.55 8.40 7.66 2d90A12 ALA 43 HA 0.05 0.07 0.39 -0.75 4.34 4.10 2d90A12 ALA 43 HB3 0.19 -0.03 -0.23 -0.04 1.41 1.30 2d90A12 GLU 44 H 0.06 0.23 0.01 -0.55 8.60 8.35 2d90A12 GLU 44 HA 0.03 0.06 0.37 -0.75 4.29 3.99 2d90A12 GLU 44 HB2 0.05 0.11 0.09 -0.04 2.09 2.29 2d90A12 GLU 44 HB3 0.03 -0.03 0.10 -0.04 1.99 2.04 2d90A12 GLU 44 HG2 0.03 -0.10 -0.02 -0.04 2.34 2.21 2d90A12 GLU 44 HG3 0.02 0.06 -0.07 -0.04 2.34 2.31 2d90A12 ALA 45 H 0.03 0.55 -0.19 -0.55 8.40 8.24 2d90A12 ALA 45 HA 0.01 0.07 0.39 -0.75 4.34 4.06 2d90A12 ALA 45 HB3 0.01 0.03 -0.09 -0.04 1.41 1.32 2d90A12 ALA 46 H 0.01 0.19 -0.48 -0.55 8.40 7.58 2d90A12 ALA 46 HA -0.00 0.05 0.47 -0.75 4.34 4.11 2d90A12 ALA 46 HB3 -0.01 -0.01 0.18 -0.04 1.41 1.53 2d90A12 GLY 47 H -0.01 0.17 -0.42 -0.55 8.43 7.62 2d90A12 GLY 47 HA2 -0.01 0.05 0.25 -0.51 4.01 3.79 2d90A12 GLY 47 HA3 -0.02 0.15 0.89 -0.51 4.01 4.53 2d90A12 LEU 48 H -0.03 0.15 0.05 -0.55 8.37 8.00 2d90A12 LEU 48 HA -0.05 0.02 0.22 -0.75 4.35 3.80 2d90A12 LEU 48 HB2 -0.02 0.24 -0.07 -0.04 1.64 1.75 2d90A12 LEU 48 HB3 -0.02 -0.15 -0.02 -0.04 1.64 1.41 2d90A12 LEU 48 HG -0.14 0.04 -0.04 -0.04 1.64 1.46 2d90A12 LEU 48 HD13 -0.28 -0.04 -0.12 -0.04 0.93 0.45 2d90A12 LEU 48 HD23 -0.16 -0.01 -0.08 -0.04 0.89 0.60 2d90A12 LYS 49 H -0.01 0.12 0.04 -0.55 8.42 8.02 2d90A12 LYS 49 HA 0.01 0.02 0.45 -0.75 4.32 4.05 2d90A12 LYS 49 HB2 -0.01 -0.06 -0.15 -0.04 1.87 1.61 2d90A12 LYS 49 HB3 0.00 0.06 -0.06 -0.04 1.79 1.75 2d90A12 LYS 49 HG2 0.00 0.00 0.23 -0.04 1.46 1.66 2d90A12 LYS 49 HG3 -0.01 0.22 -0.21 -0.04 1.46 1.43 2d90A12 LYS 49 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 2d90A12 LYS 49 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 2d90A12 LYS 49 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 2d90A12 LYS 49 HE3 -0.01 0.08 -0.01 -0.04 2.99 3.01 2d90A12 ASN 50 H 0.02 0.14 0.07 -0.55 8.53 8.22 2d90A12 ASN 50 HA 0.05 -0.08 0.30 -0.75 4.76 4.27 2d90A12 ASN 50 HB2 0.02 0.06 0.09 -0.04 2.88 3.01 2d90A12 ASN 50 HB3 0.03 0.02 0.07 -0.04 2.79 2.87 2d90A12 ASN 50 HD21 0.05 -0.09 0.08 -0.04 7.03 7.04 2d90A12 ASN 50 HD22 0.06 -0.02 0.07 -0.04 7.74 7.80 2d90A12 ASN 51 H 0.04 0.33 0.21 -0.55 8.53 8.56 2d90A12 ASN 51 HA 0.02 0.07 0.40 -0.75 4.76 4.50 2d90A12 ASN 51 HB2 0.01 0.19 0.25 -0.04 2.88 3.29 2d90A12 ASN 51 HB3 0.01 -0.01 0.20 -0.04 2.79 2.95 2d90A12 ASN 51 HD21 0.02 0.06 0.06 -0.04 7.03 7.13 2d90A12 ASN 51 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.66 2d90A12 ASP 52 H 0.02 0.01 0.04 -0.55 8.40 7.93 2d90A12 ASP 52 HA -0.00 0.15 0.72 -0.75 4.63 4.74 2d90A12 ASP 52 HB2 -0.00 -0.07 0.19 -0.04 2.71 2.78 2d90A12 ASP 52 HB3 -0.02 -0.07 -0.07 -0.04 2.70 2.50 2d90A12 LEU 53 H -0.01 0.20 0.23 -0.55 8.37 8.25 2d90A12 LEU 53 HA 0.00 0.33 0.88 -0.75 4.35 4.81 2d90A12 LEU 53 HB2 0.00 0.14 0.05 -0.04 1.64 1.79 2d90A12 LEU 53 HB3 -0.01 -0.08 0.08 -0.04 1.64 1.59 2d90A12 LEU 53 HG -0.00 -0.06 -0.44 -0.04 1.64 1.11 2d90A12 LEU 53 HD13 0.00 0.05 -0.19 -0.04 0.93 0.75 2d90A12 LEU 53 HD23 -0.01 0.03 -0.32 -0.04 0.89 0.55 2d90A12 VAL 54 H -0.01 0.82 0.34 -0.55 8.24 8.84 2d90A12 VAL 54 HA -0.03 0.26 1.01 -0.75 4.13 4.63 2d90A12 VAL 54 HB -0.02 -0.07 0.06 -0.04 2.12 2.05 2d90A12 VAL 54 HG13 -0.05 -0.09 -0.03 -0.04 0.97 0.76 2d90A12 VAL 54 HG23 -0.05 -0.02 -0.18 -0.04 0.95 0.66 2d90A12 VAL 55 H -0.02 0.50 0.38 -0.55 8.24 8.54 2d90A12 VAL 55 HA -0.01 0.14 0.82 -0.75 4.13 4.33 2d90A12 VAL 55 HB -0.01 -0.07 0.06 -0.04 2.12 2.05 2d90A12 VAL 55 HG13 -0.01 0.06 -0.05 -0.04 0.97 0.93 2d90A12 VAL 55 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 2d90A12 ALA 56 H -0.02 0.31 0.24 -0.55 8.40 8.38 2d90A12 ALA 56 HA -0.01 0.11 0.89 -0.75 4.34 4.57 2d90A12 ALA 56 HB3 -0.01 0.00 -0.19 -0.04 1.41 1.17 2d90A12 VAL 57 H -0.01 0.72 0.21 -0.55 8.24 8.60 2d90A12 VAL 57 HA -0.04 0.13 0.94 -0.75 4.13 4.41 2d90A12 VAL 57 HB -0.02 0.01 0.03 -0.04 2.12 2.11 2d90A12 VAL 57 HG13 -0.03 0.03 -0.22 -0.04 0.97 0.71 2d90A12 VAL 57 HG23 -0.02 -0.04 -0.35 -0.04 0.95 0.49 2d90A12 ASN 58 H -0.03 0.60 0.16 -0.55 8.53 8.72 2d90A12 ASN 58 HA -0.01 -0.03 0.37 -0.75 4.76 4.33 2d90A12 ASN 58 HB2 -0.01 0.16 -0.33 -0.04 2.88 2.66 2d90A12 ASN 58 HB3 -0.00 0.03 0.26 -0.04 2.79 3.03 2d90A12 ASN 58 HD21 0.00 0.05 0.03 -0.04 7.03 7.07 2d90A12 ASN 58 HD22 0.01 0.07 0.13 -0.04 7.74 7.91 2d90A12 GLY 59 H -0.02 0.01 -0.34 -0.55 8.43 7.54 2d90A12 GLY 59 HA2 -0.01 -0.02 0.16 -0.51 4.01 3.63 2d90A12 GLY 59 HA3 -0.01 0.14 0.42 -0.51 4.01 4.05 2d90A12 LYS 60 H -0.01 0.02 -0.42 -0.55 8.42 7.46 2d90A12 LYS 60 HA -0.00 0.16 0.85 -0.75 4.32 4.56 2d90A12 LYS 60 HB2 -0.01 0.18 0.02 -0.04 1.87 2.03 2d90A12 LYS 60 HB3 -0.00 -0.01 -0.06 -0.04 1.79 1.68 2d90A12 LYS 60 HG2 -0.00 0.10 -0.63 -0.04 1.46 0.89 2d90A12 LYS 60 HG3 -0.00 0.00 -0.09 -0.04 1.46 1.33 2d90A12 LYS 60 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 2d90A12 LYS 60 HD3 -0.00 -0.06 0.09 -0.04 1.68 1.66 2d90A12 LYS 60 HE2 -0.00 0.16 0.01 -0.04 2.99 3.12 2d90A12 LYS 60 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2d90A12 SER 61 H -0.00 0.20 0.10 -0.55 8.46 8.21 2d90A12 SER 61 HA -0.01 0.06 0.55 -0.75 4.49 4.33 2d90A12 SER 61 HB2 -0.00 0.05 0.11 -0.04 3.95 4.07 2d90A12 SER 61 HB3 -0.00 0.03 0.18 -0.04 3.93 4.10 2d90A12 VAL 62 H -0.01 0.46 0.47 -0.55 8.24 8.61 2d90A12 VAL 62 HA -0.00 0.18 0.89 -0.75 4.13 4.45 2d90A12 VAL 62 HB -0.00 -0.07 -0.01 -0.04 2.12 2.00 2d90A12 VAL 62 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 2d90A12 VAL 62 HG23 -0.01 0.02 -0.49 -0.04 0.95 0.43 2d90A12 GLU 63 H -0.00 0.38 0.25 -0.55 8.60 8.68 2d90A12 GLU 63 HA -0.00 0.04 0.37 -0.75 4.29 3.94 2d90A12 GLU 63 HB2 -0.00 -0.00 -0.26 -0.04 2.09 1.78 2d90A12 GLU 63 HB3 -0.00 0.05 0.18 -0.04 1.99 2.18 2d90A12 GLU 63 HG2 -0.00 -0.11 -0.12 -0.04 2.34 2.07 2d90A12 GLU 63 HG3 0.00 0.02 -0.19 -0.04 2.34 2.13 2d90A12 ALA 64 H 0.00 -0.09 -0.89 -0.55 8.40 6.87 2d90A12 ALA 64 HA 0.01 0.19 0.74 -0.75 4.34 4.52 2d90A12 ALA 64 HB3 0.00 -0.01 -0.05 -0.04 1.41 1.32 2d90A12 LEU 65 H 0.01 0.16 -0.17 -0.55 8.37 7.82 2d90A12 LEU 65 HA 0.01 0.08 0.53 -0.75 4.35 4.22 2d90A12 LEU 65 HB2 0.01 0.11 0.15 -0.04 1.64 1.87 2d90A12 LEU 65 HB3 0.01 -0.19 0.15 -0.04 1.64 1.57 2d90A12 LEU 65 HG 0.01 0.04 0.00 -0.04 1.64 1.64 2d90A12 LEU 65 HD13 0.01 0.03 -0.07 -0.04 0.93 0.85 2d90A12 LEU 65 HD23 0.01 -0.02 0.08 -0.04 0.89 0.92 2d90A12 ASP 66 H 0.02 0.00 0.18 -0.55 8.40 8.06 2d90A12 ASP 66 HA 0.04 0.37 0.82 -0.75 4.63 5.11 2d90A12 ASP 66 HB2 0.04 -0.16 0.06 -0.04 2.71 2.62 2d90A12 ASP 66 HB3 0.05 0.03 0.15 -0.04 2.70 2.89 2d90A12 HIS 67 H 0.13 0.25 0.12 -0.55 8.41 8.36 2d90A12 HIS 67 HA 0.01 0.08 0.26 -0.75 4.63 4.23 2d90A12 HIS 67 HB2 0.01 0.05 0.16 -0.04 3.26 3.44 2d90A12 HIS 67 HB3 0.01 -0.06 0.12 -0.04 3.20 3.23 2d90A12 HIS 67 HD2 0.02 -0.13 0.11 -0.04 6.97 6.92 2d90A12 HIS 67 HE1 0.02 0.00 0.01 -0.04 7.75 7.73 2d90A12 ASP 68 H 0.14 0.06 -0.28 -0.55 8.40 7.78 2d90A12 ASP 68 HA 0.15 0.11 0.35 -0.75 4.63 4.48 2d90A12 ASP 68 HB2 0.05 -0.07 0.08 -0.04 2.71 2.72 2d90A12 ASP 68 HB3 0.04 0.07 -0.06 -0.04 2.70 2.70 2d90A12 GLY 69 H 0.05 -0.01 -0.10 -0.55 8.43 7.82 2d90A12 GLY 69 HA2 0.02 0.06 0.35 -0.51 4.01 3.93 2d90A12 GLY 69 HA3 0.02 -0.04 0.36 -0.51 4.01 3.84 2d90A12 VAL 70 H 0.02 0.53 -0.22 -0.55 8.24 8.02 2d90A12 VAL 70 HA -0.00 0.01 0.34 -0.75 4.13 3.73 2d90A12 VAL 70 HB -0.04 0.03 -0.04 -0.04 2.12 2.03 2d90A12 VAL 70 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.73 2d90A12 VAL 70 HG23 -0.00 -0.03 -0.24 -0.04 0.95 0.63 2d90A12 VAL 71 H -0.01 0.59 -0.07 -0.55 8.24 8.20 2d90A12 VAL 71 HA -0.04 -0.03 0.32 -0.75 4.13 3.63 2d90A12 VAL 71 HB 0.09 0.12 0.13 -0.04 2.12 2.42 2d90A12 VAL 71 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 2d90A12 VAL 71 HG23 -0.19 -0.05 0.03 -0.04 0.95 0.69 2d90A12 GLU 72 H 0.02 0.39 -0.78 -0.55 8.60 7.68 2d90A12 GLU 72 HA 0.01 0.02 0.60 -0.75 4.29 4.17 2d90A12 GLU 72 HB2 0.02 0.06 -0.03 -0.04 2.09 2.10 2d90A12 GLU 72 HB3 0.01 0.12 0.16 -0.04 1.99 2.25 2d90A12 GLU 72 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 2d90A12 GLU 72 HG3 0.01 -0.06 -0.06 -0.04 2.34 2.19 2d90A12 MET 73 H 0.00 0.65 0.15 -0.55 8.47 8.73 2d90A12 MET 73 HA 0.00 0.00 0.34 -0.75 4.52 4.11 2d90A12 MET 73 HB2 -0.00 0.09 0.11 -0.04 2.15 2.31 2d90A12 MET 73 HB3 -0.00 0.02 -0.02 -0.04 2.03 1.98 2d90A12 MET 73 HG2 0.00 0.19 0.10 -0.04 2.63 2.88 2d90A12 MET 73 HG3 -0.00 -0.06 -0.04 -0.04 2.56 2.41 2d90A12 MET 73 HE3 -0.00 0.03 -0.07 -0.04 2.10 2.02 2d90A12 ILE 74 H -0.01 0.33 -0.52 -0.55 8.25 7.50 2d90A12 ILE 74 HA -0.04 0.03 0.30 -0.75 4.18 3.71 2d90A12 ILE 74 HB -0.06 0.14 -0.02 -0.04 1.89 1.91 2d90A12 ILE 74 HG12 0.01 -0.04 -0.13 -0.04 1.49 1.29 2d90A12 ILE 74 HG13 -0.00 0.03 -0.10 -0.04 1.21 1.10 2d90A12 ILE 74 HG23 -0.26 -0.01 -0.23 -0.04 0.93 0.39 2d90A12 ILE 74 HD13 0.11 -0.01 -0.17 -0.04 0.88 0.78 2d90A12 ARG 75 H -0.01 0.29 -0.20 -0.55 8.46 7.99 2d90A12 ARG 75 HA 0.06 0.04 0.40 -0.75 4.34 4.08 2d90A12 ARG 75 HB2 0.01 0.13 0.24 -0.04 1.90 2.24 2d90A12 ARG 75 HB3 0.02 -0.04 -0.01 -0.04 1.80 1.73 2d90A12 ARG 75 HG2 0.02 -0.05 0.04 -0.04 1.67 1.64 2d90A12 ARG 75 HG3 0.04 -0.03 0.05 -0.04 1.67 1.68 2d90A12 ARG 75 HD2 -0.03 0.02 0.16 -0.04 3.22 3.33 2d90A12 ARG 75 HD3 -0.00 -0.01 0.10 -0.04 3.22 3.27 2d90A12 LYS 76 H 0.01 0.55 -0.16 -0.55 8.42 8.26 2d90A12 LYS 76 HA 0.02 -0.00 0.34 -0.75 4.32 3.93 2d90A12 LYS 76 HB2 0.01 0.13 0.06 -0.04 1.87 2.03 2d90A12 LYS 76 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.72 2d90A12 LYS 76 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 2d90A12 LYS 76 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 2d90A12 LYS 76 HD2 0.01 -0.07 -0.16 -0.04 1.69 1.44 2d90A12 LYS 76 HD3 0.01 0.01 -0.13 -0.04 1.68 1.53 2d90A12 LYS 76 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 2d90A12 LYS 76 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 2d90A12 GLY 77 H 0.02 0.29 -0.58 -0.55 8.43 7.61 2d90A12 GLY 77 HA2 0.03 -0.06 0.35 -0.51 4.01 3.82 2d90A12 GLY 77 HA3 0.04 0.04 0.22 -0.51 4.01 3.80 2d90A12 GLY 78 H 0.07 0.40 -0.51 -0.55 8.43 7.85 2d90A12 GLY 78 HA2 0.05 0.02 0.29 -0.51 4.01 3.86 2d90A12 GLY 78 HA3 0.04 0.06 0.87 -0.51 4.01 4.47 2d90A12 ASP 79 H 0.05 0.18 0.16 -0.55 8.40 8.24 2d90A12 ASP 79 HA 0.00 0.13 0.75 -0.75 4.63 4.76 2d90A12 ASP 79 HB2 0.02 -0.03 0.15 -0.04 2.71 2.81 2d90A12 ASP 79 HB3 -0.02 0.03 0.08 -0.04 2.70 2.75 2d90A12 GLN 80 H 0.06 0.12 0.13 -0.55 8.47 8.24 2d90A12 GLN 80 HA 0.20 0.25 1.10 -0.75 4.36 5.15 2d90A12 GLN 80 HB2 0.06 0.13 0.11 -0.04 2.15 2.41 2d90A12 GLN 80 HB3 0.04 -0.09 0.03 -0.04 2.02 1.97 2d90A12 GLN 80 HG2 0.03 -0.04 0.08 -0.04 2.40 2.42 2d90A12 GLN 80 HG3 0.04 0.02 -0.22 -0.04 2.39 2.19 2d90A12 GLN 80 HE21 0.02 0.00 -0.06 -0.04 6.97 6.89 2d90A12 GLN 80 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.61 2d90A12 THR 81 H 0.13 0.40 0.23 -0.55 8.28 8.49 2d90A12 THR 81 HA 0.03 0.10 0.69 -0.75 4.39 4.45 2d90A12 THR 81 HB 0.03 0.16 -0.22 -0.04 4.32 4.25 2d90A12 THR 81 HG23 -0.14 -0.01 -0.10 -0.04 1.22 0.92 2d90A12 THR 82 H -0.01 0.14 0.18 -0.55 8.28 8.05 2d90A12 THR 82 HA -0.04 0.32 0.90 -0.75 4.39 4.81 2d90A12 THR 82 HB -0.02 -0.16 0.14 -0.04 4.32 4.24 2d90A12 THR 82 HG23 -0.03 0.05 0.03 -0.04 1.22 1.23 2d90A12 LEU 83 H -0.07 0.67 0.37 -0.55 8.37 8.79 2d90A12 LEU 83 HA -0.07 0.14 1.04 -0.75 4.35 4.70 2d90A12 LEU 83 HB2 -0.16 -0.02 -0.08 -0.04 1.64 1.33 2d90A12 LEU 83 HB3 -0.15 0.01 0.03 -0.04 1.64 1.49 2d90A12 LEU 83 HG -0.19 0.05 -0.20 -0.04 1.64 1.26 2d90A12 LEU 83 HD13 -0.62 -0.00 -0.17 -0.04 0.93 0.10 2d90A12 LEU 83 HD23 -0.15 -0.00 -0.50 -0.04 0.89 0.19 2d90A12 LEU 84 H -0.06 0.38 0.23 -0.55 8.37 8.38 2d90A12 LEU 84 HA -0.04 0.39 1.00 -0.75 4.35 4.95 2d90A12 LEU 84 HB2 -0.03 -0.02 -0.18 -0.04 1.64 1.37 2d90A12 LEU 84 HB3 -0.03 -0.14 0.21 -0.04 1.64 1.64 2d90A12 LEU 84 HG -0.02 -0.02 -0.24 -0.04 1.64 1.32 2d90A12 LEU 84 HD13 -0.02 0.05 -0.29 -0.04 0.93 0.63 2d90A12 LEU 84 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.74 2d90A12 VAL 85 H -0.04 0.45 0.15 -0.55 8.24 8.25 2d90A12 VAL 85 HA -0.03 0.31 1.04 -0.75 4.13 4.69 2d90A12 VAL 85 HB -0.03 0.04 -0.07 -0.04 2.12 2.01 2d90A12 VAL 85 HG13 -0.07 -0.02 -0.35 -0.04 0.97 0.50 2d90A12 VAL 85 HG23 -0.04 -0.02 -0.15 -0.04 0.95 0.70 2d90A12 LEU 86 H -0.02 0.57 0.26 -0.55 8.37 8.63 2d90A12 LEU 86 HA -0.01 0.07 0.82 -0.75 4.35 4.47 2d90A12 LEU 86 HB2 -0.01 0.22 0.02 -0.04 1.64 1.82 2d90A12 LEU 86 HB3 -0.01 -0.34 -0.01 -0.04 1.64 1.24 2d90A12 LEU 86 HG -0.01 0.06 -0.03 -0.04 1.64 1.63 2d90A12 LEU 86 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2d90A12 LEU 86 HD23 -0.01 0.00 -0.24 -0.04 0.89 0.60 2d90A12 ASP 87 H -0.01 0.07 0.20 -0.55 8.40 8.12 2d90A12 ASP 87 HA -0.01 0.26 0.75 -0.75 4.63 4.87 2d90A12 ASP 87 HB2 -0.01 0.09 0.08 -0.04 2.71 2.82 2d90A12 ASP 87 HB3 -0.01 0.00 0.11 -0.04 2.70 2.76 2d90A12 LYS 88 H -0.01 0.02 0.17 -0.55 8.42 8.05 2d90A12 LYS 88 HA -0.01 0.20 0.64 -0.75 4.32 4.40 2d90A12 LYS 88 HB2 -0.01 -0.05 0.14 -0.04 1.87 1.92 2d90A12 LYS 88 HB3 -0.01 0.08 0.05 -0.04 1.79 1.87 2d90A12 LYS 88 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.40 2d90A12 LYS 88 HG3 -0.01 0.05 0.06 -0.04 1.46 1.52 2d90A12 LYS 88 HD2 -0.01 0.02 0.04 -0.04 1.69 1.71 2d90A12 LYS 88 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 2d90A12 LYS 88 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2d90A12 LYS 88 HE3 -0.01 0.01 0.02 -0.04 2.99 2.98 2d90A12 GLU 89 H -0.01 -0.06 -0.10 -0.55 8.60 7.89 2d90A12 GLU 89 HA -0.01 0.23 0.52 -0.75 4.29 4.28 2d90A12 GLU 89 HB2 -0.01 -0.00 0.01 -0.04 2.09 2.05 2d90A12 GLU 89 HB3 -0.00 0.08 0.10 -0.04 1.99 2.12 2d90A12 GLU 89 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.22 2d90A12 GLU 89 HG3 -0.01 -0.11 0.04 -0.04 2.34 2.22 2d90A12 ALA 90 H -0.01 0.03 -1.16 -0.55 8.40 6.73 2d90A12 ALA 90 HA -0.00 -0.10 0.70 -0.75 4.34 4.18 2d90A12 ALA 90 HB3 -0.01 -0.03 0.09 -0.04 1.41 1.42 2d90A12 GLU 91 H -0.01 0.09 0.00 -0.55 8.60 8.13 2d90A12 GLU 91 HA -0.00 0.10 0.61 -0.75 4.29 4.24 2d90A12 GLU 91 HB2 -0.01 -0.03 0.01 -0.04 2.09 2.01 2d90A12 GLU 91 HB3 -0.01 0.01 0.10 -0.04 1.99 2.05 2d90A12 GLU 91 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.31 2d90A12 GLU 91 HG3 -0.01 0.08 0.18 -0.04 2.34 2.54 2d90A12 SER 92 H -0.00 0.18 0.17 -0.55 8.46 8.26 2d90A12 SER 92 HA -0.01 0.13 0.90 -0.75 4.49 4.75 2d90A12 SER 92 HB2 0.01 0.09 -0.12 -0.04 3.95 3.88 2d90A12 SER 92 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 2d90A12 ILE 93 H -0.03 0.15 0.11 -0.55 8.25 7.92 2d90A12 ILE 93 HA -0.10 0.19 0.87 -0.75 4.18 4.39 2d90A12 ILE 93 HB -0.29 -0.00 0.13 -0.04 1.89 1.69 2d90A12 ILE 93 HG12 -0.08 0.00 -0.04 -0.04 1.49 1.33 2d90A12 ILE 93 HG13 -0.06 -0.05 0.02 -0.04 1.21 1.08 2d90A12 ILE 93 HG23 -0.10 0.02 -0.11 -0.04 0.93 0.70 2d90A12 ILE 93 HD13 -0.09 0.02 -0.36 -0.04 0.88 0.41 2d90A12 TYR 94 H -0.50 0.13 0.16 -0.55 8.29 7.53 2d90A12 TYR 94 HA 0.00 0.16 0.88 -0.75 4.56 4.85 2d90A12 TYR 94 HB2 0.00 0.07 0.07 -0.04 3.06 3.17 2d90A12 TYR 94 HB3 0.00 0.01 0.02 -0.04 2.98 2.97 2d90A12 TYR 94 HD2 0.00 0.06 -0.32 -0.04 7.15 6.85 2d90A12 TYR 94 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 2d90A12 SER 95 H 0.15 0.13 0.17 -0.55 8.46 8.37 2d90A12 SER 95 HA 0.08 0.10 0.64 -0.75 4.49 4.56 2d90A12 SER 95 HB2 0.05 -0.07 0.13 -0.04 3.95 4.01 2d90A12 SER 95 HB3 0.05 0.04 0.10 -0.04 3.93 4.08 2d90A12 LEU 96 H 0.07 0.06 0.20 -0.55 8.37 8.15 2d90A12 LEU 96 HA 0.07 0.24 0.75 -0.75 4.35 4.66 2d90A12 LEU 96 HB2 0.08 0.02 0.12 -0.04 1.64 1.82 2d90A12 LEU 96 HB3 0.21 0.05 -0.17 -0.04 1.64 1.69 2d90A12 LEU 96 HG 0.08 0.02 -0.03 -0.04 1.64 1.66 2d90A12 LEU 96 HD13 0.04 0.00 -0.01 -0.04 0.93 0.93 2d90A12 LEU 96 HD23 0.04 -0.00 -0.22 -0.04 0.89 0.67 2d90A12 SER 97 H 0.04 -0.06 0.10 -0.55 8.46 7.99 2d90A12 SER 97 HA 0.02 0.08 0.58 -0.75 4.49 4.42 2d90A12 SER 97 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 2d90A12 SER 97 HB3 0.02 -0.02 0.13 -0.04 3.93 4.01 2d90A12 GLY 98 H 0.01 0.19 0.11 -0.55 8.43 8.20 2d90A12 GLY 98 HA2 0.01 0.10 0.53 -0.51 4.01 4.14 2d90A12 GLY 98 HA3 0.01 0.01 0.29 -0.51 4.01 3.81 2d90A12 PRO 99 HA 0.01 0.06 0.48 -0.51 4.44 4.48 2d90A12 PRO 99 HB2 0.00 0.06 0.00 -0.04 2.28 2.30 2d90A12 PRO 99 HB3 0.01 0.00 0.12 -0.04 2.02 2.11 2d90A12 PRO 99 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 2d90A12 PRO 99 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 2d90A12 PRO 99 HD2 0.01 0.15 0.08 -0.04 3.68 3.87 2d90A12 PRO 99 HD3 0.01 0.03 0.06 -0.04 3.65 3.71 2d90A12 SER 100 H 0.00 0.20 0.24 -0.55 8.46 8.36 2d90A12 SER 100 HA 0.00 0.13 0.62 -0.75 4.49 4.49 2d90A12 SER 100 HB2 0.00 0.13 -0.26 -0.04 3.95 3.78 2d90A12 SER 100 HB3 0.00 -0.03 -0.07 -0.04 3.93 3.79 2d90A12 SER 101 H 0.00 0.27 0.17 -0.55 8.46 8.35 2d90A12 SER 101 HA 0.00 0.13 0.88 -0.75 4.49 4.75 2d90A12 SER 101 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 2d90A12 SER 101 HB3 0.00 0.03 -0.13 -0.04 3.93 3.79 2d90A12 GLY 102 H 0.00 0.12 0.06 -0.55 8.43 8.06 2d90A12 GLY 102 HA2 0.00 0.05 0.20 -0.51 4.01 3.75 2d90A12 GLY 102 HA3 0.00 0.21 0.53 -0.51 4.01 4.23