============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 13 0.840 9.325 3.524 -9.319 -99.200 -91.000 TYR 21 0.840 7.012 6.760 -0.132 -99.200 -91.000 PHE 23 1.000 3.161 3.672 0.947 -99.200 -91.000 TYR 35 0.840 -4.398 -5.352 4.262 -99.200 -91.000 HIS 55 0.900 -1.988 -10.447 0.900 -99.200 -91.000 HIS 69 0.900 3.996 -2.312 9.164 -99.200 -91.000 PHE 85 1.000 5.705 0.828 -1.447 -99.200 -91.000 HIS 96 0.900 -11.854 -19.322 0.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eeiA11 GLY 1 HA2 -0.01 0.00 0.21 -0.51 4.01 3.71 2eeiA11 GLY 1 HA3 -0.01 -0.04 0.19 -0.51 4.01 3.64 2eeiA11 SER 2 H -0.01 0.13 0.02 -0.55 8.46 8.06 2eeiA11 SER 2 HA -0.00 0.15 0.62 -0.75 4.49 4.50 2eeiA11 SER 2 HB2 -0.00 0.02 0.18 -0.04 3.95 4.10 2eeiA11 SER 2 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 2eeiA11 SER 3 H -0.00 0.38 -0.67 -0.55 8.46 7.62 2eeiA11 SER 3 HA -0.00 0.01 0.31 -0.75 4.49 4.05 2eeiA11 SER 3 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.01 2eeiA11 SER 3 HB3 -0.00 0.06 0.03 -0.04 3.93 3.97 2eeiA11 GLY 4 H -0.00 0.17 0.15 -0.55 8.43 8.20 2eeiA11 GLY 4 HA2 -0.00 0.16 0.49 -0.51 4.01 4.15 2eeiA11 GLY 4 HA3 -0.00 0.00 0.35 -0.51 4.01 3.86 2eeiA11 SER 5 H -0.00 0.18 0.06 -0.55 8.46 8.15 2eeiA11 SER 5 HA -0.00 0.21 0.68 -0.75 4.49 4.62 2eeiA11 SER 5 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 2eeiA11 SER 5 HB3 -0.01 0.01 0.19 -0.04 3.93 4.08 2eeiA11 SER 6 H -0.00 0.27 -0.66 -0.55 8.46 7.52 2eeiA11 SER 6 HA -0.00 0.13 0.81 -0.75 4.49 4.67 2eeiA11 SER 6 HB2 -0.00 -0.03 -0.25 -0.04 3.95 3.63 2eeiA11 SER 6 HB3 0.00 0.03 -0.12 -0.04 3.93 3.80 2eeiA11 GLY 7 H -0.00 0.12 -0.01 -0.55 8.43 7.99 2eeiA11 GLY 7 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 2eeiA11 GLY 7 HA3 -0.00 0.08 0.39 -0.51 4.01 3.96 2eeiA11 GLN 8 H -0.00 0.05 0.07 -0.55 8.47 8.04 2eeiA11 GLN 8 HA -0.00 0.07 0.44 -0.75 4.36 4.11 2eeiA11 GLN 8 HB2 -0.01 -0.04 0.17 -0.04 2.15 2.23 2eeiA11 GLN 8 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 2eeiA11 GLN 8 HG2 -0.00 0.03 0.04 -0.04 2.40 2.42 2eeiA11 GLN 8 HG3 -0.00 -0.01 0.03 -0.04 2.39 2.36 2eeiA11 GLN 8 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 2eeiA11 GLN 8 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 2eeiA11 PRO 9 HA -0.00 0.02 0.44 -0.51 4.44 4.39 2eeiA11 PRO 9 HB2 -0.00 0.16 -0.02 -0.04 2.28 2.38 2eeiA11 PRO 9 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 2eeiA11 PRO 9 HG2 -0.00 -0.01 -0.11 -0.04 2.03 1.86 2eeiA11 PRO 9 HG3 -0.01 0.06 -0.02 -0.04 2.03 2.03 2eeiA11 PRO 9 HD2 -0.01 -0.25 0.11 -0.04 3.68 3.49 2eeiA11 PRO 9 HD3 -0.01 0.15 0.12 -0.04 3.65 3.87 2eeiA11 ARG 10 H 0.00 0.30 0.28 -0.55 8.46 8.49 2eeiA11 ARG 10 HA 0.01 0.22 0.88 -0.75 4.34 4.70 2eeiA11 ARG 10 HB2 0.00 -0.05 0.12 -0.04 1.90 1.94 2eeiA11 ARG 10 HB3 0.01 0.09 -0.03 -0.04 1.80 1.83 2eeiA11 ARG 10 HG2 0.00 0.00 -0.11 -0.04 1.67 1.52 2eeiA11 ARG 10 HG3 0.00 -0.03 0.02 -0.04 1.67 1.63 2eeiA11 ARG 10 HD2 0.01 -0.01 0.09 -0.04 3.22 3.27 2eeiA11 ARG 10 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2eeiA11 LEU 11 H 0.02 0.21 0.11 -0.55 8.37 8.16 2eeiA11 LEU 11 HA 0.03 0.07 0.75 -0.75 4.35 4.45 2eeiA11 LEU 11 HB2 0.02 0.00 -0.02 -0.04 1.64 1.60 2eeiA11 LEU 11 HB3 0.03 0.04 0.13 -0.04 1.64 1.81 2eeiA11 LEU 11 HG 0.06 0.02 -0.10 -0.04 1.64 1.58 2eeiA11 LEU 11 HD13 0.15 -0.00 -0.45 -0.04 0.93 0.59 2eeiA11 LEU 11 HD23 0.03 -0.02 -0.17 -0.04 0.89 0.70 2eeiA11 CYS 12 H 0.04 0.51 0.23 -0.55 8.50 8.72 2eeiA11 CYS 12 HA 0.06 0.28 0.77 -0.75 4.58 4.94 2eeiA11 CYS 12 HB2 0.04 0.10 0.21 -0.04 2.97 3.27 2eeiA11 CYS 12 HB3 0.03 -0.09 -0.12 -0.04 2.97 2.75 2eeiA11 TYR 13 H 0.16 0.35 0.08 -0.55 8.29 8.32 2eeiA11 TYR 13 HA -0.07 0.08 0.86 -0.75 4.56 4.68 2eeiA11 TYR 13 HB2 -0.01 0.00 0.05 -0.04 3.06 3.06 2eeiA11 TYR 13 HB3 0.00 0.01 0.12 -0.04 2.98 3.08 2eeiA11 TYR 13 HD2 -0.02 -0.06 -0.17 -0.04 7.15 6.87 2eeiA11 TYR 13 HE2 -0.02 -0.04 -0.12 -0.04 6.85 6.63 2eeiA11 LEU 14 H -0.32 0.33 0.26 -0.55 8.37 8.10 2eeiA11 LEU 14 HA 0.13 0.15 0.72 -0.75 4.35 4.59 2eeiA11 LEU 14 HB2 -0.17 -0.01 0.06 -0.04 1.64 1.48 2eeiA11 LEU 14 HB3 -0.11 0.01 -0.10 -0.04 1.64 1.40 2eeiA11 LEU 14 HG 0.09 -0.02 -0.10 -0.04 1.64 1.56 2eeiA11 LEU 14 HD13 0.36 -0.01 -0.17 -0.04 0.93 1.07 2eeiA11 LEU 14 HD23 0.10 0.07 -0.36 -0.04 0.89 0.65 2eeiA11 VAL 15 H 0.25 0.17 0.10 -0.55 8.24 8.21 2eeiA11 VAL 15 HA 0.21 0.13 0.94 -0.75 4.13 4.65 2eeiA11 VAL 15 HB 0.15 -0.01 0.03 -0.04 2.12 2.25 2eeiA11 VAL 15 HG13 0.11 0.02 -0.13 -0.04 0.97 0.92 2eeiA11 VAL 15 HG23 0.24 0.04 -0.25 -0.04 0.95 0.93 2eeiA11 LYS 16 H 0.15 0.40 0.07 -0.55 8.42 8.49 2eeiA11 LYS 16 HA -0.27 -0.01 0.29 -0.75 4.32 3.58 2eeiA11 LYS 16 HB2 -0.04 -0.01 0.19 -0.04 1.87 1.97 2eeiA11 LYS 16 HB3 -0.11 -0.03 -0.03 -0.04 1.79 1.58 2eeiA11 LYS 16 HG2 -0.62 0.10 0.08 -0.04 1.46 0.99 2eeiA11 LYS 16 HG3 -0.23 0.26 0.18 -0.04 1.46 1.63 2eeiA11 LYS 16 HD2 -0.07 -0.00 0.15 -0.04 1.69 1.72 2eeiA11 LYS 16 HD3 -0.14 -0.05 0.03 -0.04 1.68 1.48 2eeiA11 LYS 16 HE2 -0.27 -0.06 0.07 -0.04 2.99 2.70 2eeiA11 LYS 16 HE3 -0.06 0.15 0.08 -0.04 2.99 3.12 2eeiA11 GLU 17 H -0.02 -0.05 0.12 -0.55 8.60 8.11 2eeiA11 GLU 17 HA 0.01 0.23 0.90 -0.75 4.29 4.68 2eeiA11 GLU 17 HB2 0.07 0.15 0.07 -0.04 2.09 2.33 2eeiA11 GLU 17 HB3 0.04 -0.15 0.08 -0.04 1.99 1.92 2eeiA11 GLU 17 HG2 0.04 0.05 0.01 -0.04 2.34 2.39 2eeiA11 GLU 17 HG3 0.05 0.00 -0.04 -0.04 2.34 2.31 2eeiA11 GLY 18 H -0.01 0.03 0.02 -0.55 8.43 7.92 2eeiA11 GLY 18 HA2 -0.03 0.23 0.91 -0.51 4.01 4.61 2eeiA11 GLY 18 HA3 -0.01 0.03 0.26 -0.51 4.01 3.77 2eeiA11 GLY 19 H -0.05 0.23 0.03 -0.55 8.43 8.09 2eeiA11 GLY 19 HA2 -0.06 0.06 0.36 -0.51 4.01 3.86 2eeiA11 GLY 19 HA3 -0.06 0.01 0.49 -0.51 4.01 3.94 2eeiA11 SER 20 H -0.10 0.16 0.32 -0.55 8.46 8.29 2eeiA11 SER 20 HA -0.26 0.27 0.93 -0.75 4.49 4.68 2eeiA11 SER 20 HB2 -0.10 -0.05 0.19 -0.04 3.95 3.94 2eeiA11 SER 20 HB3 -0.11 0.00 0.00 -0.04 3.93 3.79 2eeiA11 TYR 21 H -0.11 0.22 0.31 -0.55 8.29 8.16 2eeiA11 TYR 21 HA -0.01 0.08 0.45 -0.75 4.56 4.33 2eeiA11 TYR 21 HB2 -0.65 0.05 -0.13 -0.04 3.06 2.29 2eeiA11 TYR 21 HB3 -0.41 -0.22 0.13 -0.04 2.98 2.44 2eeiA11 TYR 21 HD2 0.07 -0.13 -0.12 -0.04 7.15 6.93 2eeiA11 TYR 21 HE2 0.15 -0.06 -0.32 -0.04 6.85 6.58 2eeiA11 GLY 22 H 0.28 0.17 0.17 -0.55 8.43 8.50 2eeiA11 GLY 22 HA2 0.04 0.37 1.00 -0.51 4.01 4.90 2eeiA11 GLY 22 HA3 0.12 -0.32 0.55 -0.51 4.01 3.85 2eeiA11 PHE 23 H -0.32 0.25 -0.18 -0.55 8.34 7.54 2eeiA11 PHE 23 HA -0.02 0.39 0.93 -0.75 4.62 5.17 2eeiA11 PHE 23 HB2 -0.13 0.04 0.04 -0.04 3.15 3.06 2eeiA11 PHE 23 HB3 -0.07 -0.03 -0.15 -0.04 3.06 2.76 2eeiA11 PHE 23 HD2 -0.14 -0.08 -0.30 -0.04 7.28 6.71 2eeiA11 PHE 23 HE2 -0.51 0.02 -0.14 -0.04 7.38 6.71 2eeiA11 PHE 23 HZ -0.14 0.08 -0.13 -0.04 7.32 7.08 2eeiA11 SER 24 H 0.13 0.29 0.31 -0.55 8.46 8.65 2eeiA11 SER 24 HA -0.01 0.22 0.97 -0.75 4.49 4.91 2eeiA11 SER 24 HB2 0.02 -0.15 0.15 -0.04 3.95 3.93 2eeiA11 SER 24 HB3 0.01 0.11 0.06 -0.04 3.93 4.07 2eeiA11 LEU 25 H 0.06 0.23 0.18 -0.55 8.37 8.29 2eeiA11 LEU 25 HA -0.09 0.23 0.93 -0.75 4.35 4.66 2eeiA11 LEU 25 HB2 0.12 0.01 0.01 -0.04 1.64 1.74 2eeiA11 LEU 25 HB3 -0.42 0.01 -0.03 -0.04 1.64 1.16 2eeiA11 LEU 25 HG 0.15 -0.07 -0.32 -0.04 1.64 1.36 2eeiA11 LEU 25 HD13 0.08 0.01 -0.12 -0.04 0.93 0.86 2eeiA11 LEU 25 HD23 -0.15 0.03 -0.26 -0.04 0.89 0.47 2eeiA11 LYS 26 H -0.27 0.28 0.20 -0.55 8.42 8.08 2eeiA11 LYS 26 HA 0.04 0.08 0.67 -0.75 4.32 4.36 2eeiA11 LYS 26 HB2 -0.07 0.08 0.01 -0.04 1.87 1.85 2eeiA11 LYS 26 HB3 -0.05 0.05 -0.18 -0.04 1.79 1.57 2eeiA11 LYS 26 HG2 -0.24 -0.06 -0.06 -0.04 1.46 1.05 2eeiA11 LYS 26 HG3 -0.40 0.04 -0.11 -0.04 1.46 0.95 2eeiA11 LYS 26 HD2 -0.04 -0.00 -0.09 -0.04 1.69 1.52 2eeiA11 LYS 26 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.50 2eeiA11 LYS 26 HE2 0.03 -0.00 -0.07 -0.04 2.99 2.90 2eeiA11 LYS 26 HE3 -0.07 0.01 -0.16 -0.04 2.99 2.72 2eeiA11 THR 27 H 0.02 0.13 0.15 -0.55 8.28 8.03 2eeiA11 THR 27 HA -0.10 0.26 0.85 -0.75 4.39 4.64 2eeiA11 THR 27 HB 0.01 0.12 -0.00 -0.04 4.32 4.41 2eeiA11 THR 27 HG23 0.12 -0.02 -0.06 -0.04 1.22 1.21 2eeiA11 VAL 28 H -0.04 0.34 0.12 -0.55 8.24 8.11 2eeiA11 VAL 28 HA -0.00 0.12 0.96 -0.75 4.13 4.45 2eeiA11 VAL 28 HB 0.07 0.01 0.08 -0.04 2.12 2.23 2eeiA11 VAL 28 HG13 0.04 -0.00 -0.03 -0.04 0.97 0.93 2eeiA11 VAL 28 HG23 0.00 0.04 -0.22 -0.04 0.95 0.73 2eeiA11 GLN 29 H 0.01 0.12 0.13 -0.55 8.47 8.18 2eeiA11 GLN 29 HA 0.01 0.01 0.36 -0.75 4.36 4.00 2eeiA11 GLN 29 HB2 0.01 0.02 0.06 -0.04 2.15 2.21 2eeiA11 GLN 29 HB3 0.01 -0.00 0.15 -0.04 2.02 2.14 2eeiA11 GLN 29 HG2 0.02 0.02 0.03 -0.04 2.40 2.42 2eeiA11 GLN 29 HG3 0.01 0.04 0.04 -0.04 2.39 2.44 2eeiA11 GLN 29 HE21 0.01 0.00 0.08 -0.04 6.97 7.02 2eeiA11 GLN 29 HE22 0.01 0.01 0.08 -0.04 7.69 7.75 2eeiA11 GLY 30 H 0.02 0.09 0.14 -0.55 8.43 8.13 2eeiA11 GLY 30 HA2 0.02 -0.03 0.40 -0.51 4.01 3.90 2eeiA11 GLY 30 HA3 0.02 0.12 0.58 -0.51 4.01 4.22 2eeiA11 LYS 31 H 0.03 0.48 -0.65 -0.55 8.42 7.73 2eeiA11 LYS 31 HA 0.04 -0.02 0.48 -0.75 4.32 4.07 2eeiA11 LYS 31 HB2 0.04 0.09 0.09 -0.04 1.87 2.05 2eeiA11 LYS 31 HB3 0.02 0.04 0.00 -0.04 1.79 1.81 2eeiA11 LYS 31 HG2 -0.00 -0.04 -0.03 -0.04 1.46 1.34 2eeiA11 LYS 31 HG3 0.03 0.09 -0.02 -0.04 1.46 1.52 2eeiA11 LYS 31 HD2 0.17 -0.05 -0.04 -0.04 1.69 1.73 2eeiA11 LYS 31 HD3 0.10 0.02 -0.05 -0.04 1.68 1.71 2eeiA11 LYS 31 HE2 -0.02 -0.04 -0.06 -0.04 2.99 2.83 2eeiA11 LYS 31 HE3 -0.07 -0.02 -0.05 -0.04 2.99 2.81 2eeiA11 LYS 32 H 0.12 0.04 0.16 -0.55 8.42 8.19 2eeiA11 LYS 32 HA 0.06 0.08 0.69 -0.75 4.32 4.39 2eeiA11 LYS 32 HB2 0.07 0.04 0.06 -0.04 1.87 1.99 2eeiA11 LYS 32 HB3 0.07 -0.02 0.07 -0.04 1.79 1.87 2eeiA11 LYS 32 HG2 0.17 -0.05 0.10 -0.04 1.46 1.64 2eeiA11 LYS 32 HG3 0.25 0.08 -0.03 -0.04 1.46 1.72 2eeiA11 LYS 32 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 2eeiA11 LYS 32 HD3 0.03 -0.05 -0.17 -0.04 1.68 1.46 2eeiA11 LYS 32 HE2 0.05 0.02 -0.00 -0.04 2.99 3.01 2eeiA11 LYS 32 HE3 0.07 -0.00 0.00 -0.04 2.99 3.02 2eeiA11 GLY 33 H 0.05 -0.00 0.12 -0.55 8.43 8.06 2eeiA11 GLY 33 HA2 0.03 0.14 0.23 -0.51 4.01 3.90 2eeiA11 GLY 33 HA3 0.06 0.27 0.41 -0.51 4.01 4.24 2eeiA11 VAL 34 H 0.01 0.21 0.18 -0.55 8.24 8.09 2eeiA11 VAL 34 HA -0.15 0.26 0.85 -0.75 4.13 4.34 2eeiA11 VAL 34 HB -0.33 -0.14 0.07 -0.04 2.12 1.67 2eeiA11 VAL 34 HG13 -0.35 0.02 -0.27 -0.04 0.97 0.33 2eeiA11 VAL 34 HG23 -0.20 -0.01 -0.12 -0.04 0.95 0.58 2eeiA11 TYR 35 H -0.40 0.26 0.21 -0.55 8.29 7.80 2eeiA11 TYR 35 HA -0.05 0.05 0.68 -0.75 4.56 4.49 2eeiA11 TYR 35 HB2 -0.03 0.14 -0.57 -0.04 3.06 2.56 2eeiA11 TYR 35 HB3 -0.04 0.09 -0.25 -0.04 2.98 2.74 2eeiA11 TYR 35 HD2 -0.15 0.13 -0.61 -0.04 7.15 6.49 2eeiA11 TYR 35 HE2 -0.08 -0.03 -0.10 -0.04 6.85 6.60 2eeiA11 MET 36 H 0.06 0.36 0.11 -0.55 8.47 8.44 2eeiA11 MET 36 HA -0.00 0.17 0.51 -0.75 4.52 4.45 2eeiA11 MET 36 HB2 -0.01 0.08 0.09 -0.04 2.15 2.27 2eeiA11 MET 36 HB3 -0.01 -0.04 -0.08 -0.04 2.03 1.85 2eeiA11 MET 36 HG2 -0.20 0.01 0.03 -0.04 2.63 2.43 2eeiA11 MET 36 HG3 -0.26 0.04 -0.07 -0.04 2.56 2.23 2eeiA11 MET 36 HE3 -1.89 0.01 -0.13 -0.04 2.10 0.04 2eeiA11 THR 37 H 0.05 0.31 0.33 -0.55 8.28 8.42 2eeiA11 THR 37 HA 0.18 -0.00 1.02 -0.75 4.39 4.83 2eeiA11 THR 37 HB 0.08 0.11 -0.03 -0.04 4.32 4.45 2eeiA11 THR 37 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.15 2eeiA11 ASP 38 H 0.05 0.09 0.20 -0.55 8.40 8.19 2eeiA11 ASP 38 HA 0.04 0.24 0.92 -0.75 4.63 5.07 2eeiA11 ASP 38 HB2 0.02 0.03 0.01 -0.04 2.71 2.73 2eeiA11 ASP 38 HB3 0.03 -0.08 0.12 -0.04 2.70 2.73 2eeiA11 ILE 39 H 0.04 0.26 0.02 -0.55 8.25 8.02 2eeiA11 ILE 39 HA 0.09 0.16 0.95 -0.75 4.18 4.63 2eeiA11 ILE 39 HB 0.04 -0.01 0.13 -0.04 1.89 2.01 2eeiA11 ILE 39 HG12 0.04 -0.12 -0.44 -0.04 1.49 0.92 2eeiA11 ILE 39 HG13 0.02 0.07 -0.45 -0.04 1.21 0.81 2eeiA11 ILE 39 HG23 0.05 0.06 -0.04 -0.04 0.93 0.96 2eeiA11 ILE 39 HD13 0.04 -0.01 -0.29 -0.04 0.88 0.58 2eeiA11 THR 40 H 0.06 0.27 -0.04 -0.55 8.28 8.03 2eeiA11 THR 40 HA 0.03 0.08 0.29 -0.75 4.39 4.03 2eeiA11 THR 40 HB 0.06 -0.25 0.21 -0.04 4.32 4.30 2eeiA11 THR 40 HG23 0.02 0.06 -0.08 -0.04 1.22 1.18 2eeiA11 PRO 41 HA 0.03 0.07 0.53 -0.51 4.44 4.56 2eeiA11 PRO 41 HB2 0.02 0.06 0.00 -0.04 2.28 2.32 2eeiA11 PRO 41 HB3 0.02 0.04 0.13 -0.04 2.02 2.16 2eeiA11 PRO 41 HG2 0.02 0.05 0.12 -0.04 2.03 2.17 2eeiA11 PRO 41 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2eeiA11 PRO 41 HD2 0.02 0.05 0.19 -0.04 3.68 3.89 2eeiA11 PRO 41 HD3 0.02 0.13 0.13 -0.04 3.65 3.89 2eeiA11 GLN 42 H 0.03 0.16 0.18 -0.55 8.47 8.29 2eeiA11 GLN 42 HA 0.03 0.04 0.29 -0.75 4.36 3.97 2eeiA11 GLN 42 HB2 0.02 0.12 -0.19 -0.04 2.15 2.06 2eeiA11 GLN 42 HB3 0.02 0.02 0.21 -0.04 2.02 2.23 2eeiA11 GLN 42 HG2 0.02 0.02 -0.00 -0.04 2.40 2.39 2eeiA11 GLN 42 HG3 0.02 0.03 0.05 -0.04 2.39 2.44 2eeiA11 GLN 42 HE21 0.02 0.05 0.02 -0.04 6.97 7.01 2eeiA11 GLN 42 HE22 0.02 0.00 0.00 -0.04 7.69 7.67 2eeiA11 GLY 43 H 0.05 0.11 -0.53 -0.55 8.43 7.51 2eeiA11 GLY 43 HA2 0.04 0.28 0.67 -0.51 4.01 4.50 2eeiA11 GLY 43 HA3 0.06 -0.12 0.22 -0.51 4.01 3.65 2eeiA11 VAL 44 H 0.10 0.05 0.12 -0.55 8.24 7.96 2eeiA11 VAL 44 HA 0.12 0.31 0.66 -0.75 4.13 4.46 2eeiA11 VAL 44 HB 0.26 -0.33 0.19 -0.04 2.12 2.20 2eeiA11 VAL 44 HG13 0.30 0.14 -0.02 -0.04 0.97 1.36 2eeiA11 VAL 44 HG23 0.11 0.04 0.03 -0.04 0.95 1.08 2eeiA11 ALA 45 H 0.20 -0.05 0.14 -0.55 8.40 8.13 2eeiA11 ALA 45 HA 0.14 0.15 0.37 -0.75 4.34 4.24 2eeiA11 ALA 45 HB3 0.19 0.01 -0.09 -0.04 1.41 1.47 2eeiA11 MET 46 H 0.09 0.19 -0.04 -0.55 8.47 8.16 2eeiA11 MET 46 HA 0.04 0.17 0.32 -0.75 4.52 4.31 2eeiA11 MET 46 HB2 0.05 0.22 0.06 -0.04 2.15 2.43 2eeiA11 MET 46 HB3 0.05 -0.21 0.03 -0.04 2.03 1.87 2eeiA11 MET 46 HG2 0.03 -0.01 -0.14 -0.04 2.63 2.47 2eeiA11 MET 46 HG3 0.03 0.05 0.04 -0.04 2.56 2.64 2eeiA11 MET 46 HE3 0.03 0.07 0.03 -0.04 2.10 2.18 2eeiA11 ARG 47 H 0.07 -0.02 -1.00 -0.55 8.46 6.96 2eeiA11 ARG 47 HA 0.04 0.05 0.42 -0.75 4.34 4.10 2eeiA11 ARG 47 HB2 0.06 0.20 -0.00 -0.04 1.90 2.11 2eeiA11 ARG 47 HB3 0.07 0.11 0.04 -0.04 1.80 1.99 2eeiA11 ARG 47 HG2 0.04 -0.05 0.05 -0.04 1.67 1.66 2eeiA11 ARG 47 HG3 0.05 0.01 -0.00 -0.04 1.67 1.68 2eeiA11 ARG 47 HD2 0.06 0.02 -0.13 -0.04 3.22 3.14 2eeiA11 ARG 47 HD3 0.05 0.01 -0.09 -0.04 3.22 3.14 2eeiA11 ALA 48 H 0.08 0.35 -0.04 -0.55 8.40 8.24 2eeiA11 ALA 48 HA 0.07 0.05 0.45 -0.75 4.34 4.16 2eeiA11 ALA 48 HB3 0.09 -0.02 0.04 -0.04 1.41 1.48 2eeiA11 GLY 49 H 0.04 0.23 -0.65 -0.55 8.43 7.51 2eeiA11 GLY 49 HA2 0.03 0.06 0.18 -0.51 4.01 3.77 2eeiA11 GLY 49 HA3 0.03 0.16 0.73 -0.51 4.01 4.42 2eeiA11 VAL 50 H 0.03 0.17 -0.14 -0.55 8.24 7.75 2eeiA11 VAL 50 HA -0.00 0.15 0.70 -0.75 4.13 4.23 2eeiA11 VAL 50 HB -0.02 0.03 -0.15 -0.04 2.12 1.94 2eeiA11 VAL 50 HG13 0.01 0.03 -0.22 -0.04 0.97 0.75 2eeiA11 VAL 50 HG23 -0.07 0.03 -0.23 -0.04 0.95 0.64 2eeiA11 LEU 51 H -0.01 0.14 0.05 -0.55 8.37 8.01 2eeiA11 LEU 51 HA 0.01 0.14 0.67 -0.75 4.35 4.42 2eeiA11 LEU 51 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 2eeiA11 LEU 51 HB3 -0.01 0.07 0.05 -0.04 1.64 1.70 2eeiA11 LEU 51 HG 0.00 0.05 -0.18 -0.04 1.64 1.48 2eeiA11 LEU 51 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 2eeiA11 LEU 51 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2eeiA11 ALA 52 H 0.01 0.09 0.09 -0.55 8.40 8.04 2eeiA11 ALA 52 HA 0.03 0.03 0.24 -0.75 4.34 3.88 2eeiA11 ALA 52 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 2eeiA11 ASP 53 H 0.08 0.15 0.30 -0.55 8.40 8.38 2eeiA11 ASP 53 HA -0.16 0.03 0.28 -0.75 4.63 4.03 2eeiA11 ASP 53 HB2 -0.07 -0.01 -0.36 -0.04 2.71 2.23 2eeiA11 ASP 53 HB3 -0.21 -0.00 0.21 -0.04 2.70 2.65 2eeiA11 ASP 54 H 0.01 0.15 -0.65 -0.55 8.40 7.36 2eeiA11 ASP 54 HA -0.04 0.21 0.60 -0.75 4.63 4.65 2eeiA11 ASP 54 HB2 -0.01 0.09 0.04 -0.04 2.71 2.78 2eeiA11 ASP 54 HB3 -0.01 -0.13 -0.10 -0.04 2.70 2.42 2eeiA11 HIS 55 H 0.00 0.30 0.15 -0.55 8.41 8.32 2eeiA11 HIS 55 HA 0.06 -0.01 0.35 -0.75 4.63 4.27 2eeiA11 HIS 55 HB2 -0.08 0.04 0.14 -0.04 3.26 3.32 2eeiA11 HIS 55 HB3 -0.03 -0.07 0.12 -0.04 3.20 3.18 2eeiA11 HIS 55 HD2 0.08 0.11 0.04 -0.04 6.97 7.15 2eeiA11 HIS 55 HE1 0.02 -0.07 0.00 -0.04 7.75 7.65 2eeiA11 LEU 56 H 0.27 0.18 0.48 -0.55 8.37 8.75 2eeiA11 LEU 56 HA 0.02 -0.01 0.48 -0.75 4.35 4.09 2eeiA11 LEU 56 HB2 0.03 -0.06 0.11 -0.04 1.64 1.68 2eeiA11 LEU 56 HB3 0.04 0.06 -0.01 -0.04 1.64 1.69 2eeiA11 LEU 56 HG 0.01 -0.05 0.01 -0.04 1.64 1.57 2eeiA11 LEU 56 HD13 -0.21 -0.03 -0.09 -0.04 0.93 0.57 2eeiA11 LEU 56 HD23 -0.00 -0.01 -0.21 -0.04 0.89 0.62 2eeiA11 ILE 57 H 0.00 0.36 0.40 -0.55 8.25 8.46 2eeiA11 ILE 57 HA -0.07 0.17 0.98 -0.75 4.18 4.50 2eeiA11 ILE 57 HB -0.01 0.07 0.20 -0.04 1.89 2.10 2eeiA11 ILE 57 HG12 -0.04 0.12 -0.02 -0.04 1.49 1.52 2eeiA11 ILE 57 HG13 -0.03 -0.08 -0.15 -0.04 1.21 0.91 2eeiA11 ILE 57 HG23 -0.03 -0.03 -0.07 -0.04 0.93 0.75 2eeiA11 ILE 57 HD13 -0.11 0.00 -0.05 -0.04 0.88 0.68 2eeiA11 GLU 58 H 0.01 0.29 0.37 -0.55 8.60 8.73 2eeiA11 GLU 58 HA 0.01 0.07 0.61 -0.75 4.29 4.23 2eeiA11 GLU 58 HB2 -0.01 -0.08 -0.36 -0.04 2.09 1.60 2eeiA11 GLU 58 HB3 -0.01 0.03 -0.26 -0.04 1.99 1.72 2eeiA11 GLU 58 HG2 -0.01 -0.02 -0.12 -0.04 2.34 2.15 2eeiA11 GLU 58 HG3 -0.01 -0.04 -0.24 -0.04 2.34 2.01 2eeiA11 VAL 59 H 0.00 0.60 0.22 -0.55 8.24 8.51 2eeiA11 VAL 59 HA -0.09 0.31 1.04 -0.75 4.13 4.64 2eeiA11 VAL 59 HB 0.02 0.07 0.03 -0.04 2.12 2.19 2eeiA11 VAL 59 HG13 -0.12 -0.01 -0.15 -0.04 0.97 0.64 2eeiA11 VAL 59 HG23 0.23 -0.05 -0.31 -0.04 0.95 0.78 2eeiA11 ASN 60 H -0.23 0.50 0.28 -0.55 8.53 8.54 2eeiA11 ASN 60 HA -0.13 0.00 0.37 -0.75 4.76 4.25 2eeiA11 ASN 60 HB2 -0.08 0.17 -0.17 -0.04 2.88 2.76 2eeiA11 ASN 60 HB3 -0.07 0.08 0.23 -0.04 2.79 2.99 2eeiA11 ASN 60 HD21 -0.12 0.05 -0.21 -0.04 7.03 6.70 2eeiA11 ASN 60 HD22 -0.20 0.05 0.02 -0.04 7.74 7.57 2eeiA11 GLY 61 H -0.05 0.03 -0.35 -0.55 8.43 7.51 2eeiA11 GLY 61 HA2 -0.02 -0.05 0.17 -0.51 4.01 3.61 2eeiA11 GLY 61 HA3 -0.01 0.14 0.43 -0.51 4.01 4.05 2eeiA11 GLU 62 H -0.02 -0.07 -0.28 -0.55 8.60 7.68 2eeiA11 GLU 62 HA -0.00 0.14 0.78 -0.75 4.29 4.45 2eeiA11 GLU 62 HB2 -0.01 0.19 0.08 -0.04 2.09 2.32 2eeiA11 GLU 62 HB3 0.00 -0.02 -0.04 -0.04 1.99 1.90 2eeiA11 GLU 62 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 2eeiA11 GLU 62 HG3 -0.01 0.17 -0.56 -0.04 2.34 1.90 2eeiA11 ASN 63 H -0.00 0.20 0.07 -0.55 8.53 8.25 2eeiA11 ASN 63 HA -0.01 0.06 0.50 -0.75 4.76 4.56 2eeiA11 ASN 63 HB2 -0.01 0.05 0.15 -0.04 2.88 3.03 2eeiA11 ASN 63 HB3 -0.00 0.03 0.19 -0.04 2.79 2.96 2eeiA11 ASN 63 HD21 -0.02 0.09 0.15 -0.04 7.03 7.21 2eeiA11 ASN 63 HD22 -0.02 0.01 0.10 -0.04 7.74 7.78 2eeiA11 VAL 64 H -0.00 0.47 0.50 -0.55 8.24 8.66 2eeiA11 VAL 64 HA 0.01 0.13 0.88 -0.75 4.13 4.40 2eeiA11 VAL 64 HB 0.02 -0.03 0.05 -0.04 2.12 2.13 2eeiA11 VAL 64 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.72 2eeiA11 VAL 64 HG23 0.02 0.02 -0.34 -0.04 0.95 0.61 2eeiA11 GLU 65 H -0.01 0.12 0.14 -0.55 8.60 8.31 2eeiA11 GLU 65 HA -0.02 0.23 0.36 -0.75 4.29 4.11 2eeiA11 GLU 65 HB2 -0.03 -0.12 0.17 -0.04 2.09 2.07 2eeiA11 GLU 65 HB3 -0.05 0.03 -0.01 -0.04 1.99 1.91 2eeiA11 GLU 65 HG2 -0.06 0.16 0.33 -0.04 2.34 2.73 2eeiA11 GLU 65 HG3 -0.07 -0.06 0.12 -0.04 2.34 2.29 2eeiA11 ASP 66 H 0.00 0.04 -0.17 -0.55 8.40 7.73 2eeiA11 ASP 66 HA 0.03 0.11 0.64 -0.75 4.63 4.66 2eeiA11 ASP 66 HB2 0.02 0.01 0.06 -0.04 2.71 2.76 2eeiA11 ASP 66 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 2eeiA11 ALA 67 H 0.02 -0.10 -0.52 -0.55 8.40 7.24 2eeiA11 ALA 67 HA 0.02 -0.03 0.38 -0.75 4.34 3.95 2eeiA11 ALA 67 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 2eeiA11 SER 68 H 0.03 0.06 0.18 -0.55 8.46 8.19 2eeiA11 SER 68 HA 0.04 0.22 0.46 -0.75 4.49 4.46 2eeiA11 SER 68 HB2 0.04 0.01 0.14 -0.04 3.95 4.10 2eeiA11 SER 68 HB3 0.05 -0.17 0.10 -0.04 3.93 3.88 2eeiA11 HIS 69 H 0.12 0.23 0.12 -0.55 8.41 8.34 2eeiA11 HIS 69 HA 0.01 0.12 0.35 -0.75 4.63 4.35 2eeiA11 HIS 69 HB2 -0.01 0.09 0.05 -0.04 3.26 3.36 2eeiA11 HIS 69 HB3 -0.00 0.01 0.04 -0.04 3.20 3.20 2eeiA11 HIS 69 HD2 0.02 -0.19 0.02 -0.04 6.97 6.78 2eeiA11 HIS 69 HE1 -0.04 0.20 -0.34 -0.04 7.75 7.53 2eeiA11 GLU 70 H 0.10 0.12 -0.12 -0.55 8.60 8.15 2eeiA11 GLU 70 HA 0.03 0.08 0.33 -0.75 4.29 3.98 2eeiA11 GLU 70 HB2 0.03 -0.04 0.03 -0.04 2.09 2.07 2eeiA11 GLU 70 HB3 0.02 0.09 -0.05 -0.04 1.99 2.01 2eeiA11 GLU 70 HG2 -0.00 0.06 0.01 -0.04 2.34 2.37 2eeiA11 GLU 70 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 2eeiA11 GLU 71 H 0.07 0.07 -0.68 -0.55 8.60 7.51 2eeiA11 GLU 71 HA 0.04 0.12 0.44 -0.75 4.29 4.14 2eeiA11 GLU 71 HB2 0.04 0.18 0.04 -0.04 2.09 2.31 2eeiA11 GLU 71 HB3 0.03 0.05 -0.02 -0.04 1.99 2.01 2eeiA11 GLU 71 HG2 0.03 -0.10 0.06 -0.04 2.34 2.29 2eeiA11 GLU 71 HG3 0.03 0.08 0.01 -0.04 2.34 2.41 2eeiA11 VAL 72 H 0.09 0.34 -0.20 -0.55 8.24 7.91 2eeiA11 VAL 72 HA 0.07 0.11 0.47 -0.75 4.13 4.03 2eeiA11 VAL 72 HB 0.07 -0.02 0.12 -0.04 2.12 2.25 2eeiA11 VAL 72 HG13 0.10 -0.02 -0.19 -0.04 0.97 0.81 2eeiA11 VAL 72 HG23 0.02 0.05 -0.11 -0.04 0.95 0.88 2eeiA11 VAL 73 H 0.21 0.61 0.08 -0.55 8.24 8.59 2eeiA11 VAL 73 HA 0.17 -0.01 0.29 -0.75 4.13 3.83 2eeiA11 VAL 73 HB 0.17 -0.02 0.05 -0.04 2.12 2.28 2eeiA11 VAL 73 HG13 0.06 0.01 -0.01 -0.04 0.97 0.99 2eeiA11 VAL 73 HG23 0.05 -0.00 -0.10 -0.04 0.95 0.85 2eeiA11 GLU 74 H 0.07 0.27 -0.48 -0.55 8.60 7.92 2eeiA11 GLU 74 HA 0.05 0.02 0.40 -0.75 4.29 4.01 2eeiA11 GLU 74 HB2 0.03 -0.01 0.01 -0.04 2.09 2.08 2eeiA11 GLU 74 HB3 0.04 0.02 0.08 -0.04 1.99 2.08 2eeiA11 GLU 74 HG2 0.05 0.07 -0.05 -0.04 2.34 2.37 2eeiA11 GLU 74 HG3 0.04 0.03 -0.14 -0.04 2.34 2.23 2eeiA11 LYS 75 H 0.06 0.28 -0.23 -0.55 8.42 7.98 2eeiA11 LYS 75 HA 0.04 0.01 0.36 -0.75 4.32 3.97 2eeiA11 LYS 75 HB2 0.06 0.04 0.26 -0.04 1.87 2.20 2eeiA11 LYS 75 HB3 0.04 -0.06 -0.02 -0.04 1.79 1.71 2eeiA11 LYS 75 HG2 0.02 -0.04 0.04 -0.04 1.46 1.45 2eeiA11 LYS 75 HG3 0.04 0.08 0.13 -0.04 1.46 1.66 2eeiA11 LYS 75 HD2 0.04 0.05 -0.21 -0.04 1.69 1.52 2eeiA11 LYS 75 HD3 0.03 -0.07 -0.05 -0.04 1.68 1.54 2eeiA11 LYS 75 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.87 2eeiA11 LYS 75 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 2eeiA11 VAL 76 H 0.11 0.55 -0.45 -0.55 8.24 7.90 2eeiA11 VAL 76 HA 0.09 -0.01 0.35 -0.75 4.13 3.82 2eeiA11 VAL 76 HB 0.20 0.19 0.12 -0.04 2.12 2.59 2eeiA11 VAL 76 HG13 0.39 -0.01 -0.25 -0.04 0.97 1.06 2eeiA11 VAL 76 HG23 0.32 -0.03 -0.20 -0.04 0.95 1.01 2eeiA11 LYS 77 H 0.11 0.39 0.04 -0.55 8.42 8.40 2eeiA11 LYS 77 HA 0.09 0.06 0.33 -0.75 4.32 4.04 2eeiA11 LYS 77 HB2 0.04 -0.01 0.04 -0.04 1.87 1.90 2eeiA11 LYS 77 HB3 0.06 -0.06 0.11 -0.04 1.79 1.86 2eeiA11 LYS 77 HG2 0.06 0.07 0.24 -0.04 1.46 1.80 2eeiA11 LYS 77 HG3 0.04 0.12 0.02 -0.04 1.46 1.60 2eeiA11 LYS 77 HD2 0.03 -0.03 0.00 -0.04 1.69 1.65 2eeiA11 LYS 77 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2eeiA11 LYS 77 HE2 0.04 0.01 -0.04 -0.04 2.99 2.95 2eeiA11 LYS 77 HE3 0.03 -0.08 -0.11 -0.04 2.99 2.79 2eeiA11 LYS 78 H 0.05 0.42 -0.50 -0.55 8.42 7.84 2eeiA11 LYS 78 HA 0.02 0.01 0.42 -0.75 4.32 4.01 2eeiA11 LYS 78 HB2 0.03 0.08 0.09 -0.04 1.87 2.03 2eeiA11 LYS 78 HB3 0.02 -0.04 -0.06 -0.04 1.79 1.67 2eeiA11 LYS 78 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.37 2eeiA11 LYS 78 HG3 0.03 0.14 -0.04 -0.04 1.46 1.56 2eeiA11 LYS 78 HD2 0.02 0.00 -0.07 -0.04 1.69 1.60 2eeiA11 LYS 78 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 2eeiA11 LYS 78 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.89 2eeiA11 LYS 78 HE3 0.02 -0.04 -0.14 -0.04 2.99 2.79 2eeiA11 SER 79 H 0.03 0.45 -0.13 -0.55 8.46 8.26 2eeiA11 SER 79 HA -0.01 -0.07 0.35 -0.75 4.49 4.00 2eeiA11 SER 79 HB2 -0.04 -0.02 0.17 -0.04 3.95 4.02 2eeiA11 SER 79 HB3 0.01 0.15 -0.01 -0.04 3.93 4.03 2eeiA11 GLY 80 H 0.04 0.28 -0.72 -0.55 8.43 7.48 2eeiA11 GLY 80 HA2 0.02 0.05 0.28 -0.51 4.01 3.85 2eeiA11 GLY 80 HA3 0.02 0.04 1.01 -0.51 4.01 4.57 2eeiA11 SER 81 H 0.03 0.11 0.14 -0.55 8.46 8.20 2eeiA11 SER 81 HA 0.02 0.18 0.76 -0.75 4.49 4.69 2eeiA11 SER 81 HB2 0.04 -0.05 0.19 -0.04 3.95 4.09 2eeiA11 SER 81 HB3 0.03 0.00 0.04 -0.04 3.93 3.97 2eeiA11 ARG 82 H 0.05 0.07 0.12 -0.55 8.46 8.15 2eeiA11 ARG 82 HA 0.13 0.11 1.00 -0.75 4.34 4.82 2eeiA11 ARG 82 HB2 0.10 -0.02 0.01 -0.04 1.90 1.96 2eeiA11 ARG 82 HB3 0.05 0.18 0.15 -0.04 1.80 2.14 2eeiA11 ARG 82 HG2 0.19 0.04 -0.03 -0.04 1.67 1.82 2eeiA11 ARG 82 HG3 0.11 -0.06 -0.17 -0.04 1.67 1.51 2eeiA11 ARG 82 HD2 0.08 0.02 -0.02 -0.04 3.22 3.26 2eeiA11 ARG 82 HD3 0.08 -0.07 0.10 -0.04 3.22 3.29 2eeiA11 VAL 83 H -0.29 0.75 0.34 -0.55 8.24 8.50 2eeiA11 VAL 83 HA -0.37 0.22 0.79 -0.75 4.13 4.01 2eeiA11 VAL 83 HB -0.82 -0.14 0.02 -0.04 2.12 1.14 2eeiA11 VAL 83 HG13 -0.06 0.10 -0.27 -0.04 0.97 0.70 2eeiA11 VAL 83 HG23 -0.73 -0.02 -0.12 -0.04 0.95 0.04 2eeiA11 MET 84 H -0.55 0.13 0.14 -0.55 8.47 7.64 2eeiA11 MET 84 HA -0.50 0.24 1.01 -0.75 4.52 4.52 2eeiA11 MET 84 HB2 -0.15 0.13 -0.08 -0.04 2.15 2.00 2eeiA11 MET 84 HB3 -0.18 -0.15 0.19 -0.04 2.03 1.85 2eeiA11 MET 84 HG2 -0.07 -0.05 -0.39 -0.04 2.63 2.08 2eeiA11 MET 84 HG3 0.07 0.08 -0.18 -0.04 2.56 2.48 2eeiA11 MET 84 HE3 0.13 0.03 -0.10 -0.04 2.10 2.12 2eeiA11 PHE 85 H -0.27 0.67 0.25 -0.55 8.34 8.44 2eeiA11 PHE 85 HA -0.15 0.19 0.97 -0.75 4.62 4.87 2eeiA11 PHE 85 HB2 -0.27 0.11 0.17 -0.04 3.15 3.11 2eeiA11 PHE 85 HB3 -0.26 -0.01 -0.02 -0.04 3.06 2.73 2eeiA11 PHE 85 HD2 -0.36 0.06 -0.05 -0.04 7.28 6.89 2eeiA11 PHE 85 HE2 -0.34 0.00 -0.13 -0.04 7.38 6.87 2eeiA11 PHE 85 HZ 0.03 0.05 -0.14 -0.04 7.32 7.22 2eeiA11 LEU 86 H 0.05 0.42 0.33 -0.55 8.37 8.63 2eeiA11 LEU 86 HA 0.02 0.26 1.08 -0.75 4.35 4.95 2eeiA11 LEU 86 HB2 0.00 0.00 -0.08 -0.04 1.64 1.52 2eeiA11 LEU 86 HB3 0.00 -0.13 0.18 -0.04 1.64 1.65 2eeiA11 LEU 86 HG -0.00 0.05 -0.27 -0.04 1.64 1.37 2eeiA11 LEU 86 HD13 0.00 0.00 -0.20 -0.04 0.93 0.70 2eeiA11 LEU 86 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 2eeiA11 LEU 87 H 0.00 0.41 0.25 -0.55 8.37 8.49 2eeiA11 LEU 87 HA -0.00 0.25 0.80 -0.75 4.35 4.65 2eeiA11 LEU 87 HB2 -0.01 -0.01 -0.17 -0.04 1.64 1.41 2eeiA11 LEU 87 HB3 0.01 0.20 -0.37 -0.04 1.64 1.44 2eeiA11 LEU 87 HG -0.01 -0.06 -0.68 -0.04 1.64 0.85 2eeiA11 LEU 87 HD13 -0.04 -0.00 -0.30 -0.04 0.93 0.55 2eeiA11 LEU 87 HD23 -0.08 0.01 -0.11 -0.04 0.89 0.67 2eeiA11 VAL 88 H 0.01 0.35 0.13 -0.55 8.24 8.17 2eeiA11 VAL 88 HA -0.01 0.11 1.01 -0.75 4.13 4.49 2eeiA11 VAL 88 HB -0.00 0.08 0.05 -0.04 2.12 2.20 2eeiA11 VAL 88 HG13 -0.01 0.01 0.06 -0.04 0.97 0.99 2eeiA11 VAL 88 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.79 2eeiA11 ASP 89 H -0.01 0.11 0.17 -0.55 8.40 8.13 2eeiA11 ASP 89 HA -0.02 0.12 0.42 -0.75 4.63 4.40 2eeiA11 ASP 89 HB2 -0.01 -0.18 0.07 -0.04 2.71 2.55 2eeiA11 ASP 89 HB3 -0.01 0.01 0.17 -0.04 2.70 2.83 2eeiA11 LYS 90 H -0.03 0.11 0.18 -0.55 8.42 8.13 2eeiA11 LYS 90 HA -0.05 0.19 0.59 -0.75 4.32 4.29 2eeiA11 LYS 90 HB2 -0.08 0.15 0.09 -0.04 1.87 2.00 2eeiA11 LYS 90 HB3 -0.04 -0.09 0.14 -0.04 1.79 1.76 2eeiA11 LYS 90 HG2 -0.05 -0.03 -0.04 -0.04 1.46 1.30 2eeiA11 LYS 90 HG3 -0.04 0.01 -0.42 -0.04 1.46 0.97 2eeiA11 LYS 90 HD2 -0.07 0.06 0.16 -0.04 1.69 1.80 2eeiA11 LYS 90 HD3 -0.09 -0.02 0.04 -0.04 1.68 1.57 2eeiA11 LYS 90 HE2 -0.07 -0.03 0.02 -0.04 2.99 2.88 2eeiA11 LYS 90 HE3 -0.05 -0.05 -0.05 -0.04 2.99 2.80 2eeiA11 GLU 91 H -0.03 -0.07 -0.01 -0.55 8.60 7.95 2eeiA11 GLU 91 HA -0.03 0.16 0.45 -0.75 4.29 4.11 2eeiA11 GLU 91 HB2 -0.02 -0.12 0.12 -0.04 2.09 2.03 2eeiA11 GLU 91 HB3 -0.02 0.07 -0.06 -0.04 1.99 1.95 2eeiA11 GLU 91 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 2eeiA11 GLU 91 HG3 -0.02 -0.03 0.00 -0.04 2.34 2.25 2eeiA11 THR 92 H -0.02 -0.11 -0.21 -0.55 8.28 7.39 2eeiA11 THR 92 HA -0.01 0.07 0.33 -0.75 4.39 4.02 2eeiA11 THR 92 HB -0.01 -0.07 0.07 -0.04 4.32 4.27 2eeiA11 THR 92 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 2eeiA11 ASP 93 H -0.02 0.18 -0.22 -0.55 8.40 7.79 2eeiA11 ASP 93 HA -0.01 -0.03 0.37 -0.75 4.63 4.22 2eeiA11 ASP 93 HB2 -0.01 0.23 0.11 -0.04 2.71 3.00 2eeiA11 ASP 93 HB3 0.01 -0.05 -0.06 -0.04 2.70 2.55 2eeiA11 LYS 94 H -0.00 0.08 0.06 -0.55 8.42 8.01 2eeiA11 LYS 94 HA -0.06 0.24 0.87 -0.75 4.32 4.62 2eeiA11 LYS 94 HB2 -0.07 -0.06 0.09 -0.04 1.87 1.78 2eeiA11 LYS 94 HB3 -0.04 0.14 -0.02 -0.04 1.79 1.83 2eeiA11 LYS 94 HG2 -0.01 -0.06 0.15 -0.04 1.46 1.50 2eeiA11 LYS 94 HG3 0.01 -0.06 0.15 -0.04 1.46 1.51 2eeiA11 LYS 94 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.62 2eeiA11 LYS 94 HD3 -0.02 0.13 0.00 -0.04 1.68 1.75 2eeiA11 LYS 94 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 2eeiA11 LYS 94 HE3 -0.00 0.06 0.04 -0.04 2.99 3.05 2eeiA11 ARG 95 H -0.04 0.25 -0.02 -0.55 8.46 8.10 2eeiA11 ARG 95 HA 0.06 0.15 0.87 -0.75 4.34 4.66 2eeiA11 ARG 95 HB2 0.06 0.00 -0.03 -0.04 1.90 1.89 2eeiA11 ARG 95 HB3 -0.01 0.02 0.06 -0.04 1.80 1.83 2eeiA11 ARG 95 HG2 0.03 -0.01 -0.14 -0.04 1.67 1.51 2eeiA11 ARG 95 HG3 0.05 0.04 -0.56 -0.04 1.67 1.15 2eeiA11 ARG 95 HD2 0.09 -0.02 0.03 -0.04 3.22 3.27 2eeiA11 ARG 95 HD3 0.09 -0.01 -0.03 -0.04 3.22 3.23 2eeiA11 HIS 96 H 0.22 0.16 0.10 -0.55 8.41 8.35 2eeiA11 HIS 96 HA -0.01 0.10 0.48 -0.75 4.63 4.45 2eeiA11 HIS 96 HB2 0.00 -0.02 0.21 -0.04 3.26 3.41 2eeiA11 HIS 96 HB3 -0.00 0.02 0.08 -0.04 3.20 3.25 2eeiA11 HIS 96 HD2 -0.00 0.00 -0.01 -0.04 6.97 6.92 2eeiA11 HIS 96 HE1 -0.00 0.02 0.01 -0.04 7.75 7.73 2eeiA11 VAL 97 H -0.02 0.38 0.31 -0.55 8.24 8.36 2eeiA11 VAL 97 HA 0.03 0.17 0.76 -0.75 4.13 4.33 2eeiA11 VAL 97 HB -0.03 0.01 0.02 -0.04 2.12 2.09 2eeiA11 VAL 97 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 2eeiA11 VAL 97 HG23 -0.03 0.03 -0.19 -0.04 0.95 0.71 2eeiA11 GLU 98 H 0.01 0.23 -0.01 -0.55 8.60 8.29 2eeiA11 GLU 98 HA 0.01 0.08 0.63 -0.75 4.29 4.26 2eeiA11 GLU 98 HB2 0.01 0.01 -0.09 -0.04 2.09 1.98 2eeiA11 GLU 98 HB3 0.02 0.13 -0.10 -0.04 1.99 1.99 2eeiA11 GLU 98 HG2 0.03 0.04 -0.17 -0.04 2.34 2.20 2eeiA11 GLU 98 HG3 0.03 -0.04 -0.12 -0.04 2.34 2.17 2eeiA11 GLN 99 H 0.00 0.17 0.07 -0.55 8.47 8.17 2eeiA11 GLN 99 HA 0.01 0.03 0.34 -0.75 4.36 3.99 2eeiA11 GLN 99 HB2 0.01 0.02 0.03 -0.04 2.15 2.17 2eeiA11 GLN 99 HB3 0.01 0.00 0.13 -0.04 2.02 2.11 2eeiA11 GLN 99 HG2 0.00 -0.03 0.09 -0.04 2.40 2.42 2eeiA11 GLN 99 HG3 0.01 0.07 -0.05 -0.04 2.39 2.38 2eeiA11 GLN 99 HE21 0.00 0.00 0.02 -0.04 6.97 6.95 2eeiA11 GLN 99 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 2eeiA11 LYS 100 H 0.01 0.07 -0.51 -0.55 8.42 7.43 2eeiA11 LYS 100 HA 0.01 0.10 0.40 -0.75 4.32 4.07 2eeiA11 LYS 100 HB2 0.01 0.16 -0.30 -0.04 1.87 1.69 2eeiA11 LYS 100 HB3 0.01 -0.04 -0.22 -0.04 1.79 1.49 2eeiA11 LYS 100 HG2 0.01 0.08 -0.06 -0.04 1.46 1.45 2eeiA11 LYS 100 HG3 0.01 -0.03 0.15 -0.04 1.46 1.54 2eeiA11 LYS 100 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 2eeiA11 LYS 100 HD3 0.01 0.04 0.01 -0.04 1.68 1.69 2eeiA11 LYS 100 HE2 0.00 0.04 -0.07 -0.04 2.99 2.93 2eeiA11 LYS 100 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2eeiA11 SER 101 H 0.01 0.14 0.08 -0.55 8.46 8.14 2eeiA11 SER 101 HA 0.01 0.02 0.49 -0.75 4.49 4.25 2eeiA11 SER 101 HB2 0.01 -0.02 0.16 -0.04 3.95 4.05 2eeiA11 SER 101 HB3 0.01 0.08 0.03 -0.04 3.93 4.00 2eeiA11 GLY 102 H 0.01 0.10 0.21 -0.55 8.43 8.20 2eeiA11 GLY 102 HA2 0.00 0.06 0.30 -0.51 4.01 3.86 2eeiA11 GLY 102 HA3 0.00 0.00 0.29 -0.51 4.01 3.80 2eeiA11 PRO 103 HA 0.00 0.09 0.47 -0.51 4.44 4.48 2eeiA11 PRO 103 HB2 0.00 -0.09 0.03 -0.04 2.28 2.19 2eeiA11 PRO 103 HB3 0.00 0.08 0.11 -0.04 2.02 2.16 2eeiA11 PRO 103 HG2 0.00 -0.00 0.17 -0.04 2.03 2.16 2eeiA11 PRO 103 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 2eeiA11 PRO 103 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 2eeiA11 PRO 103 HD3 0.00 0.17 0.15 -0.04 3.65 3.93 2eeiA11 SER 104 H 0.00 0.22 0.13 -0.55 8.46 8.27 2eeiA11 SER 104 HA 0.00 0.16 0.54 -0.75 4.49 4.43 2eeiA11 SER 104 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 2eeiA11 SER 104 HB3 0.00 0.08 0.09 -0.04 3.93 4.06 2eeiA11 SER 105 H 0.00 0.53 -0.16 -0.55 8.46 8.29 2eeiA11 SER 105 HA 0.00 0.02 0.24 -0.75 4.49 4.00 2eeiA11 SER 105 HB2 0.00 0.09 -0.09 -0.04 3.95 3.90 2eeiA11 SER 105 HB3 0.00 0.00 0.15 -0.04 3.93 4.05 2eeiA11 GLY 106 H 0.00 -0.01 -0.57 -0.55 8.43 7.30 2eeiA11 GLY 106 HA2 0.00 -0.00 0.09 -0.51 4.01 3.58 2eeiA11 GLY 106 HA3 0.00 0.25 0.68 -0.51 4.01 4.44