============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 14 1.000 73.695 6.977 -3.423 -99.200 -91.000 PHE 17 1.000 83.282 16.105 -10.967 -99.200 -91.000 HIS 41 0.900 70.105 -14.498 -1.124 -99.200 -91.000 HIS 45 0.900 68.093 -18.190 -3.090 -99.200 -91.000 HIS 49 0.900 76.027 -24.589 0.420 -99.200 -91.000 HIS 50 0.900 73.228 -23.196 6.760 -99.200 -91.000 HIS 52 0.900 72.235 -14.266 5.954 -99.200 -91.000 TYR 68 0.840 86.867 4.449 6.728 -99.200 -91.000 TYR 77 0.840 76.619 11.131 9.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ab3A19 PRO 1 HA 0.01 -0.08 0.18 -0.51 4.44 4.04 1ab3A19 PRO 1 HB2 0.01 -0.04 -0.16 -0.04 2.28 2.05 1ab3A19 PRO 1 HB3 0.01 -0.00 -0.02 -0.04 2.02 1.97 1ab3A19 PRO 1 HG2 0.01 -0.01 -0.04 -0.04 2.03 1.95 1ab3A19 PRO 1 HG3 0.01 0.01 -0.01 -0.04 2.03 2.00 1ab3A19 PRO 1 HD2 0.01 0.01 -0.00 -0.04 3.68 3.65 1ab3A19 PRO 1 HD3 0.01 0.01 0.00 -0.04 3.65 3.63 1ab3A19 ILE 2 H 0.01 0.14 0.06 -0.55 8.25 7.91 1ab3A19 ILE 2 HA 0.00 0.08 0.35 -0.75 4.18 3.86 1ab3A19 ILE 2 HB 0.01 -0.06 0.06 -0.04 1.89 1.86 1ab3A19 ILE 2 HG12 0.01 -0.02 0.13 -0.04 1.49 1.56 1ab3A19 ILE 2 HG13 -0.00 0.04 0.06 -0.04 1.21 1.26 1ab3A19 ILE 2 HG23 -0.00 0.01 0.02 -0.04 0.93 0.92 1ab3A19 ILE 2 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 1ab3A19 THR 3 H 0.01 0.07 -0.43 -0.55 8.28 7.39 1ab3A19 THR 3 HA 0.01 0.19 0.31 -0.75 4.39 4.14 1ab3A19 THR 3 HB 0.01 0.23 -0.43 -0.04 4.32 4.09 1ab3A19 THR 3 HG23 0.02 -0.10 -0.25 -0.04 1.22 0.85 1ab3A19 LYS 4 H 0.01 0.24 0.12 -0.55 8.42 8.23 1ab3A19 LYS 4 HA 0.01 0.13 0.41 -0.75 4.32 4.12 1ab3A19 LYS 4 HB2 0.01 0.06 0.02 -0.04 1.87 1.92 1ab3A19 LYS 4 HB3 0.01 0.08 0.13 -0.04 1.79 1.97 1ab3A19 LYS 4 HG2 0.01 0.11 0.10 -0.04 1.46 1.64 1ab3A19 LYS 4 HG3 0.01 -0.22 0.19 -0.04 1.46 1.40 1ab3A19 LYS 4 HD2 0.01 -0.09 0.04 -0.04 1.69 1.61 1ab3A19 LYS 4 HD3 0.01 0.06 -0.02 -0.04 1.68 1.69 1ab3A19 LYS 4 HE2 0.01 0.04 0.02 -0.04 2.99 3.01 1ab3A19 LYS 4 HE3 0.01 0.02 0.03 -0.04 2.99 3.00 1ab3A19 GLU 5 H 0.02 0.18 -0.08 -0.55 8.60 8.17 1ab3A19 GLU 5 HA 0.02 0.11 0.64 -0.75 4.29 4.31 1ab3A19 GLU 5 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 1ab3A19 GLU 5 HB3 0.02 0.06 0.08 -0.04 1.99 2.12 1ab3A19 GLU 5 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 1ab3A19 GLU 5 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 1ab3A19 GLU 6 H 0.02 0.35 -1.12 -0.55 8.60 7.30 1ab3A19 GLU 6 HA 0.03 0.20 0.62 -0.75 4.29 4.39 1ab3A19 GLU 6 HB2 0.02 0.08 0.02 -0.04 2.09 2.17 1ab3A19 GLU 6 HB3 0.02 -0.05 0.09 -0.04 1.99 2.01 1ab3A19 GLU 6 HG2 0.02 0.00 -0.23 -0.04 2.34 2.09 1ab3A19 GLU 6 HG3 0.01 0.09 -0.37 -0.04 2.34 2.03 1ab3A19 LYS 7 H 0.02 0.11 -0.29 -0.55 8.42 7.70 1ab3A19 LYS 7 HA 0.03 0.08 0.83 -0.75 4.32 4.51 1ab3A19 LYS 7 HB2 0.02 0.12 0.03 -0.04 1.87 1.99 1ab3A19 LYS 7 HB3 0.02 0.04 0.06 -0.04 1.79 1.87 1ab3A19 LYS 7 HG2 0.02 0.09 -0.45 -0.04 1.46 1.08 1ab3A19 LYS 7 HG3 0.02 0.01 -0.07 -0.04 1.46 1.38 1ab3A19 LYS 7 HD2 0.03 -0.05 0.12 -0.04 1.69 1.74 1ab3A19 LYS 7 HD3 0.02 -0.02 0.04 -0.04 1.68 1.69 1ab3A19 LYS 7 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1ab3A19 LYS 7 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1ab3A19 GLN 8 H 0.02 -0.01 0.04 -0.55 8.47 7.98 1ab3A19 GLN 8 HA 0.01 0.10 0.39 -0.75 4.36 4.11 1ab3A19 GLN 8 HB2 0.02 -0.06 0.14 -0.04 2.15 2.20 1ab3A19 GLN 8 HB3 0.01 0.07 -0.03 -0.04 2.02 2.03 1ab3A19 GLN 8 HG2 0.01 0.03 0.08 -0.04 2.40 2.48 1ab3A19 GLN 8 HG3 0.01 0.10 0.11 -0.04 2.39 2.57 1ab3A19 GLN 8 HE21 0.01 -0.00 -0.09 -0.04 6.97 6.85 1ab3A19 GLN 8 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1ab3A19 LYS 9 H 0.03 -0.10 -0.44 -0.55 8.42 7.35 1ab3A19 LYS 9 HA 0.01 0.06 0.23 -0.75 4.32 3.87 1ab3A19 LYS 9 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.92 1ab3A19 LYS 9 HB3 -0.00 0.32 -0.01 -0.04 1.79 2.06 1ab3A19 LYS 9 HG2 0.01 -0.07 -0.32 -0.04 1.46 1.03 1ab3A19 LYS 9 HG3 -0.02 0.03 -0.10 -0.04 1.46 1.34 1ab3A19 LYS 9 HD2 -0.01 0.04 -0.11 -0.04 1.69 1.58 1ab3A19 LYS 9 HD3 0.00 -0.03 -0.31 -0.04 1.68 1.30 1ab3A19 LYS 9 HE2 0.00 -0.05 -0.10 -0.04 2.99 2.81 1ab3A19 LYS 9 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.87 1ab3A19 VAL 10 H 0.05 0.00 -0.16 -0.55 8.24 7.58 1ab3A19 VAL 10 HA 0.11 0.22 0.52 -0.75 4.13 4.23 1ab3A19 VAL 10 HB 0.08 0.07 0.03 -0.04 2.12 2.26 1ab3A19 VAL 10 HG13 0.21 0.01 -0.06 -0.04 0.97 1.09 1ab3A19 VAL 10 HG23 0.07 0.01 0.02 -0.04 0.95 1.01 1ab3A19 ILE 11 H 0.08 0.13 0.04 -0.55 8.25 7.95 1ab3A19 ILE 11 HA 0.20 0.01 0.65 -0.75 4.18 4.29 1ab3A19 ILE 11 HB 0.08 -0.04 0.11 -0.04 1.89 2.00 1ab3A19 ILE 11 HG12 0.05 0.20 -0.41 -0.04 1.49 1.29 1ab3A19 ILE 11 HG13 0.06 0.04 -0.05 -0.04 1.21 1.21 1ab3A19 ILE 11 HG23 0.06 0.03 0.11 -0.04 0.93 1.09 1ab3A19 ILE 11 HD13 0.04 0.01 0.06 -0.04 0.88 0.96 1ab3A19 GLN 12 H 0.04 0.01 -0.18 -0.55 8.47 7.80 1ab3A19 GLN 12 HA 0.01 0.08 0.22 -0.75 4.36 3.91 1ab3A19 GLN 12 HB2 -0.01 0.05 0.00 -0.04 2.15 2.16 1ab3A19 GLN 12 HB3 0.01 -0.04 0.03 -0.04 2.02 1.98 1ab3A19 GLN 12 HG2 -0.01 0.00 0.03 -0.04 2.40 2.39 1ab3A19 GLN 12 HG3 -0.01 -0.14 -0.36 -0.04 2.39 1.85 1ab3A19 GLN 12 HE21 -0.02 -0.04 -0.09 -0.04 6.97 6.78 1ab3A19 GLN 12 HE22 -0.04 -0.01 -0.15 -0.04 7.69 7.45 1ab3A19 GLU 13 H -0.03 -0.05 -1.13 -0.55 8.60 6.84 1ab3A19 GLU 13 HA -0.12 0.10 0.61 -0.75 4.29 4.12 1ab3A19 GLU 13 HB2 -0.15 0.11 0.03 -0.04 2.09 2.04 1ab3A19 GLU 13 HB3 -0.46 0.03 -0.04 -0.04 1.99 1.48 1ab3A19 GLU 13 HG2 -0.27 -0.03 -0.01 -0.04 2.34 1.99 1ab3A19 GLU 13 HG3 -0.14 -0.00 0.02 -0.04 2.34 2.17 1ab3A19 PHE 14 H 0.04 0.07 0.00 -0.55 8.34 7.90 1ab3A19 PHE 14 HA -0.01 0.06 0.65 -0.75 4.62 4.57 1ab3A19 PHE 14 HB2 -0.00 -0.01 0.30 -0.04 3.15 3.40 1ab3A19 PHE 14 HB3 0.00 -0.17 0.04 -0.04 3.06 2.89 1ab3A19 PHE 14 HD2 -0.00 -0.01 -0.01 -0.04 7.28 7.22 1ab3A19 PHE 14 HE2 -0.00 -0.05 0.01 -0.04 7.38 7.31 1ab3A19 PHE 14 HZ -0.00 0.26 0.12 -0.04 7.32 7.65 1ab3A19 ALA 15 H 0.18 -0.18 0.27 -0.55 8.40 8.12 1ab3A19 ALA 15 HA 0.09 0.19 0.41 -0.75 4.34 4.28 1ab3A19 ALA 15 HB3 0.08 -0.11 -0.28 -0.04 1.41 1.06 1ab3A19 ARG 16 H 0.04 0.06 0.19 -0.55 8.46 8.20 1ab3A19 ARG 16 HA -0.12 0.30 0.63 -0.75 4.34 4.40 1ab3A19 ARG 16 HB2 -0.18 -0.09 0.15 -0.04 1.90 1.75 1ab3A19 ARG 16 HB3 -0.20 0.04 0.16 -0.04 1.80 1.76 1ab3A19 ARG 16 HG2 -0.00 0.29 0.00 -0.04 1.67 1.92 1ab3A19 ARG 16 HG3 0.01 -0.12 0.13 -0.04 1.67 1.63 1ab3A19 ARG 16 HD2 -0.00 -0.08 0.05 -0.04 3.22 3.14 1ab3A19 ARG 16 HD3 -0.07 -0.03 0.05 -0.04 3.22 3.14 1ab3A19 PHE 17 H 0.08 0.18 -0.71 -0.55 8.34 7.33 1ab3A19 PHE 17 HA 0.01 0.21 0.37 -0.75 4.62 4.46 1ab3A19 PHE 17 HB2 0.01 -0.11 -0.32 -0.04 3.15 2.70 1ab3A19 PHE 17 HB3 0.01 -0.18 0.03 -0.04 3.06 2.89 1ab3A19 PHE 17 HD2 0.01 -0.07 0.04 -0.04 7.28 7.22 1ab3A19 PHE 17 HE2 0.01 -0.02 0.03 -0.04 7.38 7.36 1ab3A19 PHE 17 HZ 0.01 -0.02 0.04 -0.04 7.32 7.31 1ab3A19 PRO 18 HA 0.08 0.14 0.41 -0.51 4.44 4.55 1ab3A19 PRO 18 HB2 0.03 0.05 0.07 -0.04 2.28 2.39 1ab3A19 PRO 18 HB3 0.06 0.07 0.10 -0.04 2.02 2.22 1ab3A19 PRO 18 HG2 -0.02 0.05 0.02 -0.04 2.03 2.03 1ab3A19 PRO 18 HG3 0.06 0.10 0.06 -0.04 2.03 2.20 1ab3A19 PRO 18 HD2 0.14 0.11 0.20 -0.04 3.68 4.09 1ab3A19 PRO 18 HD3 0.42 0.22 0.16 -0.04 3.65 4.41 1ab3A19 GLY 19 H 0.14 -0.04 -0.63 -0.55 8.43 7.36 1ab3A19 GLY 19 HA2 0.03 0.24 0.81 -0.51 4.01 4.58 1ab3A19 GLY 19 HA3 0.02 0.09 0.24 -0.51 4.01 3.86 1ab3A19 ASP 20 H 0.15 0.19 -0.27 -0.55 8.40 7.92 1ab3A19 ASP 20 HA 0.08 0.20 0.67 -0.75 4.63 4.83 1ab3A19 ASP 20 HB2 0.23 0.12 -0.06 -0.04 2.71 2.96 1ab3A19 ASP 20 HB3 0.12 -0.12 0.11 -0.04 2.70 2.77 1ab3A19 THR 21 H 0.06 0.17 -0.82 -0.55 8.28 7.13 1ab3A19 THR 21 HA 0.05 0.11 0.67 -0.75 4.39 4.47 1ab3A19 THR 21 HB 0.04 -0.01 0.08 -0.04 4.32 4.39 1ab3A19 THR 21 HG23 0.05 0.02 -0.14 -0.04 1.22 1.11 1ab3A19 GLY 22 H 0.02 0.16 -0.11 -0.55 8.43 7.96 1ab3A19 GLY 22 HA2 -0.01 0.16 0.58 -0.51 4.01 4.22 1ab3A19 GLY 22 HA3 -0.00 0.03 0.30 -0.51 4.01 3.83 1ab3A19 SER 23 H 0.02 -0.05 -0.73 -0.55 8.46 7.15 1ab3A19 SER 23 HA 0.00 0.10 0.28 -0.75 4.49 4.12 1ab3A19 SER 23 HB2 0.04 0.11 0.06 -0.04 3.95 4.12 1ab3A19 SER 23 HB3 0.02 -0.20 -0.00 -0.04 3.93 3.71 1ab3A19 THR 24 H -0.01 0.13 0.17 -0.55 8.28 8.02 1ab3A19 THR 24 HA -0.07 0.23 0.65 -0.75 4.39 4.44 1ab3A19 THR 24 HB -0.04 -0.03 0.12 -0.04 4.32 4.33 1ab3A19 THR 24 HG23 -0.12 0.00 0.02 -0.04 1.22 1.08 1ab3A19 GLU 25 H -0.00 0.04 -0.01 -0.55 8.60 8.08 1ab3A19 GLU 25 HA -0.01 0.13 0.47 -0.75 4.29 4.12 1ab3A19 GLU 25 HB2 0.06 -0.03 0.10 -0.04 2.09 2.19 1ab3A19 GLU 25 HB3 0.12 0.11 -0.01 -0.04 1.99 2.17 1ab3A19 GLU 25 HG2 0.05 -0.01 0.02 -0.04 2.34 2.36 1ab3A19 GLU 25 HG3 0.05 -0.02 0.07 -0.04 2.34 2.40 1ab3A19 VAL 26 H -0.02 0.03 -0.32 -0.55 8.24 7.38 1ab3A19 VAL 26 HA -0.41 0.08 0.37 -0.75 4.13 3.42 1ab3A19 VAL 26 HB -0.04 0.19 -0.07 -0.04 2.12 2.15 1ab3A19 VAL 26 HG13 -0.03 -0.03 -0.00 -0.04 0.97 0.87 1ab3A19 VAL 26 HG23 0.10 0.01 -0.02 -0.04 0.95 1.00 1ab3A19 GLN 27 H -0.11 0.23 -0.46 -0.55 8.47 7.58 1ab3A19 GLN 27 HA -0.13 0.03 0.47 -0.75 4.36 3.98 1ab3A19 GLN 27 HB2 -0.08 -0.03 0.01 -0.04 2.15 2.01 1ab3A19 GLN 27 HB3 -0.07 0.10 0.08 -0.04 2.02 2.09 1ab3A19 GLN 27 HG2 -0.08 -0.04 0.16 -0.04 2.40 2.39 1ab3A19 GLN 27 HG3 -0.09 0.06 0.01 -0.04 2.39 2.33 1ab3A19 GLN 27 HE21 -0.07 -0.03 -0.00 -0.04 6.97 6.82 1ab3A19 GLN 27 HE22 -0.07 -0.03 0.00 -0.04 7.69 7.56 1ab3A19 VAL 28 H -0.13 0.45 -0.20 -0.55 8.24 7.81 1ab3A19 VAL 28 HA -0.08 0.04 0.37 -0.75 4.13 3.70 1ab3A19 VAL 28 HB -0.09 0.11 0.21 -0.04 2.12 2.31 1ab3A19 VAL 28 HG13 -0.01 0.04 -0.02 -0.04 0.97 0.94 1ab3A19 VAL 28 HG23 -0.05 -0.01 0.12 -0.04 0.95 0.98 1ab3A19 ALA 29 H -0.41 0.30 -0.69 -0.55 8.40 7.05 1ab3A19 ALA 29 HA -0.19 0.09 0.53 -0.75 4.34 4.02 1ab3A19 ALA 29 HB3 -1.28 0.04 0.14 -0.04 1.41 0.27 1ab3A19 LEU 30 H -0.24 0.38 -0.01 -0.55 8.37 7.96 1ab3A19 LEU 30 HA -0.07 -0.03 0.49 -0.75 4.35 3.98 1ab3A19 LEU 30 HB2 -0.06 -0.08 0.15 -0.04 1.64 1.60 1ab3A19 LEU 30 HB3 -0.11 0.04 0.19 -0.04 1.64 1.72 1ab3A19 LEU 30 HG -0.09 0.34 -0.13 -0.04 1.64 1.72 1ab3A19 LEU 30 HD13 -0.05 -0.04 -0.09 -0.04 0.93 0.71 1ab3A19 LEU 30 HD23 -0.07 -0.03 0.04 -0.04 0.89 0.78 1ab3A19 LEU 31 H -0.11 0.38 -0.82 -0.55 8.37 7.29 1ab3A19 LEU 31 HA -0.05 -0.04 0.40 -0.75 4.35 3.90 1ab3A19 LEU 31 HB2 -0.05 -0.00 0.05 -0.04 1.64 1.60 1ab3A19 LEU 31 HB3 -0.07 -0.02 0.10 -0.04 1.64 1.61 1ab3A19 LEU 31 HG -0.04 0.04 -0.00 -0.04 1.64 1.59 1ab3A19 LEU 31 HD13 -0.02 -0.06 -0.36 -0.04 0.93 0.45 1ab3A19 LEU 31 HD23 -0.03 -0.11 -0.09 -0.04 0.89 0.62 1ab3A19 THR 32 H -0.05 0.44 -0.23 -0.55 8.28 7.90 1ab3A19 THR 32 HA -0.01 0.06 0.46 -0.75 4.39 4.15 1ab3A19 THR 32 HB -0.00 0.08 0.20 -0.04 4.32 4.55 1ab3A19 THR 32 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.14 1ab3A19 LEU 33 H -0.02 0.30 -0.20 -0.55 8.37 7.90 1ab3A19 LEU 33 HA 0.01 0.03 0.38 -0.75 4.35 4.02 1ab3A19 LEU 33 HB2 -0.02 0.11 0.20 -0.04 1.64 1.89 1ab3A19 LEU 33 HB3 -0.00 -0.01 0.01 -0.04 1.64 1.60 1ab3A19 LEU 33 HG 0.02 0.00 0.05 -0.04 1.64 1.66 1ab3A19 LEU 33 HD13 0.01 0.00 0.00 -0.04 0.93 0.91 1ab3A19 LEU 33 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1ab3A19 ARG 34 H -0.03 0.39 -0.13 -0.55 8.46 8.14 1ab3A19 ARG 34 HA -0.02 -0.02 0.27 -0.75 4.34 3.81 1ab3A19 ARG 34 HB2 -0.05 0.12 -0.04 -0.04 1.90 1.88 1ab3A19 ARG 34 HB3 -0.07 -0.05 0.04 -0.04 1.80 1.68 1ab3A19 ARG 34 HG2 -0.03 -0.07 0.04 -0.04 1.67 1.57 1ab3A19 ARG 34 HG3 -0.04 0.17 0.07 -0.04 1.67 1.82 1ab3A19 ARG 34 HD2 -0.06 -0.03 -0.01 -0.04 3.22 3.08 1ab3A19 ARG 34 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.11 1ab3A19 ILE 35 H -0.02 0.19 -1.16 -0.55 8.25 6.71 1ab3A19 ILE 35 HA -0.03 0.02 0.49 -0.75 4.18 3.91 1ab3A19 ILE 35 HB -0.01 0.13 0.25 -0.04 1.89 2.22 1ab3A19 ILE 35 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.43 1ab3A19 ILE 35 HG13 -0.02 -0.06 0.03 -0.04 1.21 1.11 1ab3A19 ILE 35 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 1ab3A19 ILE 35 HD13 -0.02 -0.05 -0.16 -0.04 0.88 0.61 1ab3A19 ASN 36 H 0.01 0.61 0.14 -0.55 8.53 8.74 1ab3A19 ASN 36 HA 0.02 0.04 0.44 -0.75 4.76 4.51 1ab3A19 ASN 36 HB2 0.02 0.08 0.20 -0.04 2.88 3.14 1ab3A19 ASN 36 HB3 0.02 -0.04 0.02 -0.04 2.79 2.75 1ab3A19 ASN 36 HD21 0.02 0.06 -0.03 -0.04 7.03 7.03 1ab3A19 ASN 36 HD22 0.02 -0.01 -0.03 -0.04 7.74 7.69 1ab3A19 ARG 37 H 0.02 0.45 -0.19 -0.55 8.46 8.19 1ab3A19 ARG 37 HA 0.07 0.11 0.48 -0.75 4.34 4.25 1ab3A19 ARG 37 HB2 0.05 0.06 0.01 -0.04 1.90 1.98 1ab3A19 ARG 37 HB3 0.13 -0.03 0.06 -0.04 1.80 1.92 1ab3A19 ARG 37 HG2 0.08 0.02 -0.01 -0.04 1.67 1.72 1ab3A19 ARG 37 HG3 0.05 -0.01 -0.07 -0.04 1.67 1.60 1ab3A19 ARG 37 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.20 1ab3A19 ARG 37 HD3 0.09 -0.01 -0.01 -0.04 3.22 3.24 1ab3A19 LEU 38 H 0.02 0.36 -1.05 -0.55 8.37 7.15 1ab3A19 LEU 38 HA -0.05 0.03 0.73 -0.75 4.35 4.30 1ab3A19 LEU 38 HB2 -0.05 0.24 0.38 -0.04 1.64 2.17 1ab3A19 LEU 38 HB3 -0.03 -0.05 0.05 -0.04 1.64 1.57 1ab3A19 LEU 38 HG -0.19 0.02 0.09 -0.04 1.64 1.51 1ab3A19 LEU 38 HD13 -0.51 -0.05 0.15 -0.04 0.93 0.48 1ab3A19 LEU 38 HD23 -0.21 -0.08 -0.01 -0.04 0.89 0.55 1ab3A19 SER 39 H 0.05 0.40 -0.09 -0.55 8.46 8.27 1ab3A19 SER 39 HA 0.09 0.10 0.64 -0.75 4.49 4.57 1ab3A19 SER 39 HB2 0.04 0.04 0.13 -0.04 3.95 4.12 1ab3A19 SER 39 HB3 0.04 0.07 0.13 -0.04 3.93 4.14 1ab3A19 GLU 40 H 0.13 0.11 -0.90 -0.55 8.60 7.39 1ab3A19 GLU 40 HA 0.07 0.10 0.45 -0.75 4.29 4.16 1ab3A19 GLU 40 HB2 0.07 0.02 -0.26 -0.04 2.09 1.88 1ab3A19 GLU 40 HB3 0.06 -0.02 0.08 -0.04 1.99 2.06 1ab3A19 GLU 40 HG2 0.04 0.06 0.20 -0.04 2.34 2.60 1ab3A19 GLU 40 HG3 0.04 0.01 -0.07 -0.04 2.34 2.28 1ab3A19 HIS 41 H 0.21 0.19 -0.07 -0.55 8.41 8.19 1ab3A19 HIS 41 HA 0.12 0.16 0.58 -0.75 4.63 4.74 1ab3A19 HIS 41 HB2 0.04 0.17 0.26 -0.04 3.26 3.70 1ab3A19 HIS 41 HB3 0.02 -0.11 0.23 -0.04 3.20 3.30 1ab3A19 HIS 41 HD2 -0.30 -0.06 -0.01 -0.04 6.97 6.55 1ab3A19 HIS 41 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 1ab3A19 LEU 42 H 0.18 0.23 0.11 -0.55 8.37 8.34 1ab3A19 LEU 42 HA 0.09 0.03 0.50 -0.75 4.35 4.22 1ab3A19 LEU 42 HB2 0.02 0.02 0.09 -0.04 1.64 1.72 1ab3A19 LEU 42 HB3 0.02 0.08 0.10 -0.04 1.64 1.79 1ab3A19 LEU 42 HG 0.06 -0.12 0.07 -0.04 1.64 1.60 1ab3A19 LEU 42 HD13 0.10 0.00 0.05 -0.04 0.93 1.04 1ab3A19 LEU 42 HD23 0.00 0.07 0.10 -0.04 0.89 1.02 1ab3A19 LYS 43 H 0.09 -0.03 -1.03 -0.55 8.42 6.89 1ab3A19 LYS 43 HA 0.03 0.15 0.45 -0.75 4.32 4.19 1ab3A19 LYS 43 HB2 0.05 -0.09 -0.10 -0.04 1.87 1.69 1ab3A19 LYS 43 HB3 0.03 0.04 0.13 -0.04 1.79 1.95 1ab3A19 LYS 43 HG2 0.02 0.07 -0.01 -0.04 1.46 1.50 1ab3A19 LYS 43 HG3 0.02 0.03 -0.08 -0.04 1.46 1.39 1ab3A19 LYS 43 HD2 0.06 -0.25 -0.23 -0.04 1.69 1.23 1ab3A19 LYS 43 HD3 0.04 0.14 -0.25 -0.04 1.68 1.58 1ab3A19 LYS 43 HE2 -0.03 -0.01 -0.08 -0.04 2.99 2.82 1ab3A19 LYS 43 HE3 -0.02 0.05 -0.08 -0.04 2.99 2.90 1ab3A19 VAL 44 H 0.08 -0.02 -0.92 -0.55 8.24 6.83 1ab3A19 VAL 44 HA 0.01 0.09 0.48 -0.75 4.13 3.95 1ab3A19 VAL 44 HB 0.02 0.10 -0.03 -0.04 2.12 2.18 1ab3A19 VAL 44 HG13 -0.07 -0.04 -0.07 -0.04 0.97 0.75 1ab3A19 VAL 44 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.80 1ab3A19 HIS 45 H 0.17 0.41 0.19 -0.55 8.41 8.63 1ab3A19 HIS 45 HA -0.05 -0.01 0.44 -0.75 4.63 4.25 1ab3A19 HIS 45 HB2 -0.03 0.07 0.19 -0.04 3.26 3.46 1ab3A19 HIS 45 HB3 -0.01 -0.42 0.10 -0.04 3.20 2.83 1ab3A19 HIS 45 HD2 -0.32 0.31 0.21 -0.04 6.97 7.12 1ab3A19 HIS 45 HE1 -0.08 0.01 0.03 -0.04 7.75 7.67 1ab3A19 LYS 46 H -0.05 0.10 0.23 -0.55 8.42 8.15 1ab3A19 LYS 46 HA 0.01 0.13 0.39 -0.75 4.32 4.10 1ab3A19 LYS 46 HB2 -0.00 -0.08 0.09 -0.04 1.87 1.83 1ab3A19 LYS 46 HB3 -0.00 0.02 0.05 -0.04 1.79 1.83 1ab3A19 LYS 46 HG2 -0.04 0.05 0.15 -0.04 1.46 1.58 1ab3A19 LYS 46 HG3 -0.03 -0.03 0.07 -0.04 1.46 1.44 1ab3A19 LYS 46 HD2 -0.01 -0.00 0.07 -0.04 1.69 1.70 1ab3A19 LYS 46 HD3 -0.01 0.07 0.05 -0.04 1.68 1.74 1ab3A19 LYS 46 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 1ab3A19 LYS 46 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 1ab3A19 LYS 47 H 0.09 -0.13 -0.40 -0.55 8.42 7.42 1ab3A19 LYS 47 HA 0.06 0.10 0.22 -0.75 4.32 3.95 1ab3A19 LYS 47 HB2 0.00 -0.05 0.14 -0.04 1.87 1.92 1ab3A19 LYS 47 HB3 0.02 0.28 0.34 -0.04 1.79 2.39 1ab3A19 LYS 47 HG2 0.01 -0.16 -0.81 -0.04 1.46 0.46 1ab3A19 LYS 47 HG3 0.00 -0.02 -0.19 -0.04 1.46 1.22 1ab3A19 LYS 47 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.57 1ab3A19 LYS 47 HD3 -0.00 0.06 -0.05 -0.04 1.68 1.65 1ab3A19 LYS 47 HE2 -0.00 -0.03 -0.10 -0.04 2.99 2.81 1ab3A19 LYS 47 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.86 1ab3A19 ASP 48 H 0.16 0.08 0.02 -0.55 8.40 8.10 1ab3A19 ASP 48 HA 0.12 0.05 0.38 -0.75 4.63 4.43 1ab3A19 ASP 48 HB2 0.03 -0.02 0.16 -0.04 2.71 2.84 1ab3A19 ASP 48 HB3 0.03 -0.05 0.10 -0.04 2.70 2.74 1ab3A19 HIS 49 H 0.14 0.17 -0.03 -0.55 8.41 8.15 1ab3A19 HIS 49 HA 0.09 0.16 0.26 -0.75 4.63 4.40 1ab3A19 HIS 49 HB2 0.06 0.20 -0.42 -0.04 3.26 3.06 1ab3A19 HIS 49 HB3 0.07 -0.26 0.11 -0.04 3.20 3.08 1ab3A19 HIS 49 HD2 0.03 0.01 0.05 -0.04 6.97 7.02 1ab3A19 HIS 49 HE1 0.01 -0.00 0.04 -0.04 7.75 7.76 1ab3A19 HIS 50 H 0.26 0.17 0.10 -0.55 8.41 8.40 1ab3A19 HIS 50 HA 0.07 0.28 0.87 -0.75 4.63 5.10 1ab3A19 HIS 50 HB2 0.06 -0.01 0.08 -0.04 3.26 3.35 1ab3A19 HIS 50 HB3 0.01 -0.04 0.17 -0.04 3.20 3.29 1ab3A19 HIS 50 HD2 0.01 -0.03 0.02 -0.04 6.97 6.94 1ab3A19 HIS 50 HE1 0.03 0.03 -0.03 -0.04 7.75 7.73 1ab3A19 SER 51 H 0.13 0.04 -0.26 -0.55 8.46 7.82 1ab3A19 SER 51 HA 0.01 -0.06 0.43 -0.75 4.49 4.11 1ab3A19 SER 51 HB2 0.02 0.04 0.04 -0.04 3.95 4.01 1ab3A19 SER 51 HB3 -0.04 0.01 0.00 -0.04 3.93 3.86 1ab3A19 HIS 52 H 0.01 -0.09 0.22 -0.55 8.41 8.01 1ab3A19 HIS 52 HA -0.08 0.09 0.37 -0.75 4.63 4.25 1ab3A19 HIS 52 HB2 -0.07 0.18 -0.61 -0.04 3.26 2.71 1ab3A19 HIS 52 HB3 -0.06 -0.01 -0.11 -0.04 3.20 2.98 1ab3A19 HIS 52 HD2 -0.06 0.06 0.16 -0.04 6.97 7.08 1ab3A19 HIS 52 HE1 -0.03 0.03 0.03 -0.04 7.75 7.74 1ab3A19 ARG 53 H 0.05 0.22 0.20 -0.55 8.46 8.39 1ab3A19 ARG 53 HA 0.03 0.16 0.42 -0.75 4.34 4.19 1ab3A19 ARG 53 HB2 0.02 0.07 0.19 -0.04 1.90 2.14 1ab3A19 ARG 53 HB3 0.00 -0.04 0.11 -0.04 1.80 1.83 1ab3A19 ARG 53 HG2 0.00 -0.00 -0.03 -0.04 1.67 1.60 1ab3A19 ARG 53 HG3 0.01 0.04 0.09 -0.04 1.67 1.77 1ab3A19 ARG 53 HD2 0.01 0.04 0.03 -0.04 3.22 3.26 1ab3A19 ARG 53 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 1ab3A19 GLY 54 H -0.02 0.03 -0.05 -0.55 8.43 7.84 1ab3A19 GLY 54 HA2 -0.03 0.12 0.50 -0.51 4.01 4.09 1ab3A19 GLY 54 HA3 -0.04 0.06 0.30 -0.51 4.01 3.83 1ab3A19 LEU 55 H -0.09 0.07 -0.80 -0.55 8.37 7.00 1ab3A19 LEU 55 HA -0.11 0.10 0.59 -0.75 4.35 4.18 1ab3A19 LEU 55 HB2 -0.35 0.09 0.12 -0.04 1.64 1.45 1ab3A19 LEU 55 HB3 -0.27 0.07 0.18 -0.04 1.64 1.58 1ab3A19 LEU 55 HG -0.15 -0.16 -0.19 -0.04 1.64 1.09 1ab3A19 LEU 55 HD13 -0.35 0.01 -0.12 -0.04 0.93 0.43 1ab3A19 LEU 55 HD23 -0.17 0.02 -0.03 -0.04 0.89 0.67 1ab3A19 LEU 56 H -0.05 0.14 -0.80 -0.55 8.37 7.11 1ab3A19 LEU 56 HA -0.04 0.23 0.89 -0.75 4.35 4.67 1ab3A19 LEU 56 HB2 -0.01 0.09 0.16 -0.04 1.64 1.83 1ab3A19 LEU 56 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 1ab3A19 LEU 56 HG -0.01 0.19 -0.09 -0.04 1.64 1.69 1ab3A19 LEU 56 HD13 0.02 -0.05 0.05 -0.04 0.93 0.91 1ab3A19 LEU 56 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1ab3A19 MET 57 H -0.03 0.17 0.07 -0.55 8.47 8.14 1ab3A19 MET 57 HA -0.02 0.06 0.36 -0.75 4.52 4.17 1ab3A19 MET 57 HB2 -0.02 0.02 0.15 -0.04 2.15 2.26 1ab3A19 MET 57 HB3 -0.03 0.05 0.09 -0.04 2.03 2.09 1ab3A19 MET 57 HG2 -0.02 -0.03 0.01 -0.04 2.63 2.54 1ab3A19 MET 57 HG3 -0.02 0.02 0.01 -0.04 2.56 2.53 1ab3A19 MET 57 HE3 -0.03 -0.00 -0.10 -0.04 2.10 1.93 1ab3A19 MET 58 H -0.05 0.11 -0.47 -0.55 8.47 7.51 1ab3A19 MET 58 HA -0.04 0.04 0.29 -0.75 4.52 4.06 1ab3A19 MET 58 HB2 -0.05 0.07 -0.01 -0.04 2.15 2.11 1ab3A19 MET 58 HB3 -0.06 -0.03 -0.00 -0.04 2.03 1.90 1ab3A19 MET 58 HG2 -0.06 -0.11 -0.32 -0.04 2.63 2.10 1ab3A19 MET 58 HG3 -0.05 0.10 -0.29 -0.04 2.56 2.28 1ab3A19 MET 58 HE3 -0.08 0.10 -0.14 -0.04 2.10 1.94 1ab3A19 VAL 59 H -0.03 0.28 -0.38 -0.55 8.24 7.56 1ab3A19 VAL 59 HA -0.01 0.10 0.38 -0.75 4.13 3.84 1ab3A19 VAL 59 HB -0.01 0.09 0.09 -0.04 2.12 2.25 1ab3A19 VAL 59 HG13 0.00 -0.01 0.02 -0.04 0.97 0.94 1ab3A19 VAL 59 HG23 -0.02 0.01 0.07 -0.04 0.95 0.97 1ab3A19 GLY 60 H -0.01 0.39 -0.38 -0.55 8.43 7.88 1ab3A19 GLY 60 HA2 0.01 -0.04 0.49 -0.51 4.01 3.96 1ab3A19 GLY 60 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 1ab3A19 GLN 61 H -0.01 0.49 -0.83 -0.55 8.47 7.57 1ab3A19 GLN 61 HA -0.01 0.07 0.58 -0.75 4.36 4.25 1ab3A19 GLN 61 HB2 -0.03 0.28 0.14 -0.04 2.15 2.50 1ab3A19 GLN 61 HB3 -0.04 -0.04 0.16 -0.04 2.02 2.06 1ab3A19 GLN 61 HG2 -0.06 -0.02 0.00 -0.04 2.40 2.28 1ab3A19 GLN 61 HG3 -0.05 -0.00 -0.05 -0.04 2.39 2.24 1ab3A19 GLN 61 HE21 -0.06 0.01 -0.07 -0.04 6.97 6.80 1ab3A19 GLN 61 HE22 -0.08 -0.05 -0.10 -0.04 7.69 7.41 1ab3A19 ARG 62 H 0.01 0.04 -0.69 -0.55 8.46 7.26 1ab3A19 ARG 62 HA 0.03 0.13 0.76 -0.75 4.34 4.50 1ab3A19 ARG 62 HB2 0.01 0.06 -0.21 -0.04 1.90 1.72 1ab3A19 ARG 62 HB3 0.02 0.08 0.02 -0.04 1.80 1.88 1ab3A19 ARG 62 HG2 0.04 0.00 -0.16 -0.04 1.67 1.51 1ab3A19 ARG 62 HG3 0.04 -0.06 0.00 -0.04 1.67 1.61 1ab3A19 ARG 62 HD2 0.03 0.04 -0.36 -0.04 3.22 2.89 1ab3A19 ARG 62 HD3 0.02 0.00 -0.17 -0.04 3.22 3.03 1ab3A19 ARG 63 H 0.02 0.22 0.13 -0.55 8.46 8.28 1ab3A19 ARG 63 HA 0.03 0.15 0.49 -0.75 4.34 4.26 1ab3A19 ARG 63 HB2 0.02 -0.02 0.22 -0.04 1.90 2.07 1ab3A19 ARG 63 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 1ab3A19 ARG 63 HG2 0.02 0.04 0.07 -0.04 1.67 1.76 1ab3A19 ARG 63 HG3 0.02 0.08 0.07 -0.04 1.67 1.79 1ab3A19 ARG 63 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 1ab3A19 ARG 63 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 1ab3A19 ARG 64 H 0.03 0.25 0.01 -0.55 8.46 8.19 1ab3A19 ARG 64 HA -0.00 0.14 0.59 -0.75 4.34 4.32 1ab3A19 ARG 64 HB2 0.06 0.15 0.08 -0.04 1.90 2.14 1ab3A19 ARG 64 HB3 0.04 -0.02 0.11 -0.04 1.80 1.90 1ab3A19 ARG 64 HG2 0.00 0.02 -0.07 -0.04 1.67 1.58 1ab3A19 ARG 64 HG3 0.02 0.02 0.03 -0.04 1.67 1.70 1ab3A19 ARG 64 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1ab3A19 ARG 64 HD3 -0.01 0.02 0.00 -0.04 3.22 3.18 1ab3A19 LEU 65 H 0.04 0.15 -1.14 -0.55 8.37 6.88 1ab3A19 LEU 65 HA 0.10 0.06 0.20 -0.75 4.35 3.96 1ab3A19 LEU 65 HB2 0.04 0.20 -0.23 -0.04 1.64 1.62 1ab3A19 LEU 65 HB3 0.07 0.22 -0.03 -0.04 1.64 1.86 1ab3A19 LEU 65 HG 0.08 -0.19 -0.09 -0.04 1.64 1.40 1ab3A19 LEU 65 HD13 0.03 0.05 0.04 -0.04 0.93 1.01 1ab3A19 LEU 65 HD23 0.15 -0.00 -0.15 -0.04 0.89 0.85 1ab3A19 LEU 66 H -0.03 0.32 -0.41 -0.55 8.37 7.71 1ab3A19 LEU 66 HA -0.19 -0.13 0.38 -0.75 4.35 3.65 1ab3A19 LEU 66 HB2 -0.53 0.05 -0.09 -0.04 1.64 1.03 1ab3A19 LEU 66 HB3 -0.78 0.02 0.05 -0.04 1.64 0.89 1ab3A19 LEU 66 HG -0.10 -0.24 -0.03 -0.04 1.64 1.22 1ab3A19 LEU 66 HD13 -0.15 0.01 -0.07 -0.04 0.93 0.68 1ab3A19 LEU 66 HD23 -0.04 0.06 0.08 -0.04 0.89 0.95 1ab3A19 ARG 67 H -0.06 0.19 -0.42 -0.55 8.46 7.62 1ab3A19 ARG 67 HA -0.13 0.03 0.27 -0.75 4.34 3.76 1ab3A19 ARG 67 HB2 -0.08 -0.08 0.11 -0.04 1.90 1.82 1ab3A19 ARG 67 HB3 -0.12 0.11 0.01 -0.04 1.80 1.75 1ab3A19 ARG 67 HG2 -0.22 0.02 0.14 -0.04 1.67 1.57 1ab3A19 ARG 67 HG3 -0.12 -0.02 0.05 -0.04 1.67 1.53 1ab3A19 ARG 67 HD2 -0.13 -0.00 -0.01 -0.04 3.22 3.03 1ab3A19 ARG 67 HD3 -0.31 -0.01 -0.03 -0.04 3.22 2.83 1ab3A19 TYR 68 H 0.08 0.28 -0.94 -0.55 8.29 7.16 1ab3A19 TYR 68 HA -0.02 0.20 0.83 -0.75 4.56 4.81 1ab3A19 TYR 68 HB2 -0.02 0.12 0.15 -0.04 3.06 3.27 1ab3A19 TYR 68 HB3 -0.01 -0.06 0.05 -0.04 2.98 2.92 1ab3A19 TYR 68 HD2 -0.01 0.03 -0.07 -0.04 7.15 7.05 1ab3A19 TYR 68 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 1ab3A19 LEU 69 H 0.16 0.29 0.14 -0.55 8.37 8.41 1ab3A19 LEU 69 HA 0.08 0.07 0.41 -0.75 4.35 4.16 1ab3A19 LEU 69 HB2 0.08 -0.02 0.11 -0.04 1.64 1.77 1ab3A19 LEU 69 HB3 0.10 -0.07 0.11 -0.04 1.64 1.74 1ab3A19 LEU 69 HG 0.08 0.05 -0.25 -0.04 1.64 1.49 1ab3A19 LEU 69 HD13 0.06 -0.01 0.00 -0.04 0.93 0.95 1ab3A19 LEU 69 HD23 0.10 0.02 -0.06 -0.04 0.89 0.91 1ab3A19 GLN 70 H 0.02 0.08 0.03 -0.55 8.47 8.05 1ab3A19 GLN 70 HA 0.08 0.18 0.31 -0.75 4.36 4.17 1ab3A19 GLN 70 HB2 -0.55 -0.10 0.14 -0.04 2.15 1.60 1ab3A19 GLN 70 HB3 -0.38 0.06 0.14 -0.04 2.02 1.80 1ab3A19 GLN 70 HG2 -0.04 0.00 0.14 -0.04 2.40 2.46 1ab3A19 GLN 70 HG3 -1.16 -0.02 0.03 -0.04 2.39 1.20 1ab3A19 GLN 70 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.84 1ab3A19 GLN 70 HE22 -0.08 0.00 -0.11 -0.04 7.69 7.46 1ab3A19 ARG 71 H -0.04 0.08 -1.19 -0.55 8.46 6.76 1ab3A19 ARG 71 HA -0.06 -0.02 0.38 -0.75 4.34 3.89 1ab3A19 ARG 71 HB2 -0.08 0.04 -0.54 -0.04 1.90 1.29 1ab3A19 ARG 71 HB3 -0.07 -0.08 -0.08 -0.04 1.80 1.53 1ab3A19 ARG 71 HG2 -0.11 -0.12 -0.06 -0.04 1.67 1.34 1ab3A19 ARG 71 HG3 -0.14 0.11 0.13 -0.04 1.67 1.72 1ab3A19 ARG 71 HD2 -0.06 -0.01 0.04 -0.04 3.22 3.15 1ab3A19 ARG 71 HD3 -0.07 -0.03 -0.01 -0.04 3.22 3.07 1ab3A19 GLU 72 H 0.01 0.53 0.01 -0.55 8.60 8.61 1ab3A19 GLU 72 HA 0.00 0.07 0.62 -0.75 4.29 4.23 1ab3A19 GLU 72 HB2 0.04 0.02 0.16 -0.04 2.09 2.28 1ab3A19 GLU 72 HB3 0.03 -0.09 0.22 -0.04 1.99 2.11 1ab3A19 GLU 72 HG2 0.01 -0.00 0.00 -0.04 2.34 2.31 1ab3A19 GLU 72 HG3 0.03 0.15 0.05 -0.04 2.34 2.53 1ab3A19 ASP 73 H 0.01 0.28 -1.19 -0.55 8.40 6.96 1ab3A19 ASP 73 HA 0.03 0.03 0.36 -0.75 4.63 4.29 1ab3A19 ASP 73 HB2 0.04 0.05 -0.47 -0.04 2.71 2.29 1ab3A19 ASP 73 HB3 0.05 -0.39 0.00 -0.04 2.70 2.32 1ab3A19 PRO 74 HA 0.09 0.22 0.55 -0.51 4.44 4.79 1ab3A19 PRO 74 HB2 0.05 0.02 0.01 -0.04 2.28 2.32 1ab3A19 PRO 74 HB3 0.03 0.09 0.12 -0.04 2.02 2.23 1ab3A19 PRO 74 HG2 0.03 0.00 0.08 -0.04 2.03 2.10 1ab3A19 PRO 74 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 1ab3A19 PRO 74 HD2 0.03 0.03 0.21 -0.04 3.68 3.91 1ab3A19 PRO 74 HD3 0.02 0.26 0.13 -0.04 3.65 4.01 1ab3A19 GLU 75 H 0.05 0.14 -0.10 -0.55 8.60 8.14 1ab3A19 GLU 75 HA 0.04 0.17 0.46 -0.75 4.29 4.21 1ab3A19 GLU 75 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 1ab3A19 GLU 75 HB3 0.03 -0.01 0.01 -0.04 1.99 1.97 1ab3A19 GLU 75 HG2 0.01 0.01 -0.05 -0.04 2.34 2.27 1ab3A19 GLU 75 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 1ab3A19 ARG 76 H 0.06 0.07 -0.31 -0.55 8.46 7.73 1ab3A19 ARG 76 HA 0.04 0.06 0.33 -0.75 4.34 4.01 1ab3A19 ARG 76 HB2 0.07 0.21 -0.10 -0.04 1.90 2.05 1ab3A19 ARG 76 HB3 0.07 -0.07 0.00 -0.04 1.80 1.76 1ab3A19 ARG 76 HG2 0.03 -0.00 -0.01 -0.04 1.67 1.65 1ab3A19 ARG 76 HG3 0.04 -0.01 0.01 -0.04 1.67 1.66 1ab3A19 ARG 76 HD2 0.03 0.07 0.00 -0.04 3.22 3.28 1ab3A19 ARG 76 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.18 1ab3A19 TYR 77 H 0.16 0.18 -1.11 -0.55 8.29 6.97 1ab3A19 TYR 77 HA 0.02 -0.05 0.50 -0.75 4.56 4.28 1ab3A19 TYR 77 HB2 0.02 -0.02 0.16 -0.04 3.06 3.18 1ab3A19 TYR 77 HB3 0.01 0.29 0.19 -0.04 2.98 3.43 1ab3A19 TYR 77 HD2 0.02 0.02 0.07 -0.04 7.15 7.21 1ab3A19 TYR 77 HE2 0.02 0.01 -0.00 -0.04 6.85 6.83 1ab3A19 ARG 78 H -0.01 0.34 -0.70 -0.55 8.46 7.53 1ab3A19 ARG 78 HA -0.24 0.14 0.76 -0.75 4.34 4.25 1ab3A19 ARG 78 HB2 -0.07 -0.05 0.17 -0.04 1.90 1.91 1ab3A19 ARG 78 HB3 -0.05 0.08 -0.15 -0.04 1.80 1.64 1ab3A19 ARG 78 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 1ab3A19 ARG 78 HG3 -0.01 0.03 -0.03 -0.04 1.67 1.62 1ab3A19 ARG 78 HD2 -0.03 -0.05 -0.54 -0.04 3.22 2.55 1ab3A19 ARG 78 HD3 -0.04 -0.03 0.04 -0.04 3.22 3.14 1ab3A19 ALA 79 H -0.05 0.07 0.11 -0.55 8.40 7.99 1ab3A19 ALA 79 HA -0.04 0.30 1.00 -0.75 4.34 4.84 1ab3A19 ALA 79 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 1ab3A19 LEU 80 H 0.04 0.21 0.19 -0.55 8.37 8.26 1ab3A19 LEU 80 HA 0.12 0.18 0.36 -0.75 4.35 4.26 1ab3A19 LEU 80 HB2 0.11 -0.02 0.15 -0.04 1.64 1.84 1ab3A19 LEU 80 HB3 0.11 0.04 -0.02 -0.04 1.64 1.74 1ab3A19 LEU 80 HG 0.31 0.10 0.03 -0.04 1.64 2.03 1ab3A19 LEU 80 HD13 0.17 0.00 0.01 -0.04 0.93 1.07 1ab3A19 LEU 80 HD23 0.08 0.04 0.06 -0.04 0.89 1.03 1ab3A19 ILE 81 H -0.06 -0.04 -0.80 -0.55 8.25 6.80 1ab3A19 ILE 81 HA 0.01 0.10 0.54 -0.75 4.18 4.07 1ab3A19 ILE 81 HB -0.21 -0.01 0.03 -0.04 1.89 1.66 1ab3A19 ILE 81 HG12 -0.27 0.11 -0.11 -0.04 1.49 1.18 1ab3A19 ILE 81 HG13 -0.12 0.05 -0.35 -0.04 1.21 0.75 1ab3A19 ILE 81 HG23 -0.57 0.02 -0.25 -0.04 0.93 0.09 1ab3A19 ILE 81 HD13 -0.08 -0.02 -0.18 -0.04 0.88 0.56 1ab3A19 GLU 82 H -0.05 0.23 -0.32 -0.55 8.60 7.92 1ab3A19 GLU 82 HA -0.02 0.12 0.59 -0.75 4.29 4.23 1ab3A19 GLU 82 HB2 -0.05 0.05 0.07 -0.04 2.09 2.12 1ab3A19 GLU 82 HB3 -0.03 0.03 0.03 -0.04 1.99 1.97 1ab3A19 GLU 82 HG2 -0.05 -0.06 -0.11 -0.04 2.34 2.08 1ab3A19 GLU 82 HG3 -0.04 0.04 0.00 -0.04 2.34 2.29 1ab3A19 LYS 83 H 0.03 0.09 -0.56 -0.55 8.42 7.42 1ab3A19 LYS 83 HA 0.02 0.23 0.85 -0.75 4.32 4.67 1ab3A19 LYS 83 HB2 0.05 -0.05 0.01 -0.04 1.87 1.84 1ab3A19 LYS 83 HB3 -0.02 -0.01 0.16 -0.04 1.79 1.88 1ab3A19 LYS 83 HG2 -0.05 0.11 -0.20 -0.04 1.46 1.27 1ab3A19 LYS 83 HG3 -0.06 0.01 -0.18 -0.04 1.46 1.19 1ab3A19 LYS 83 HD2 -0.20 0.00 -0.06 -0.04 1.69 1.40 1ab3A19 LYS 83 HD3 -0.38 -0.01 -0.03 -0.04 1.68 1.21 1ab3A19 LYS 83 HE2 -0.18 -0.02 -0.02 -0.04 2.99 2.73 1ab3A19 LYS 83 HE3 -0.11 0.01 -0.01 -0.04 2.99 2.85 1ab3A19 LEU 84 H 0.05 0.08 -0.43 -0.55 8.37 7.52 1ab3A19 LEU 84 HA 0.09 0.15 0.75 -0.75 4.35 4.60 1ab3A19 LEU 84 HB2 0.06 -0.14 0.10 -0.04 1.64 1.62 1ab3A19 LEU 84 HB3 0.05 0.02 -0.02 -0.04 1.64 1.64 1ab3A19 LEU 84 HG 0.15 -0.20 -0.72 -0.04 1.64 0.83 1ab3A19 LEU 84 HD13 0.08 -0.06 -0.05 -0.04 0.93 0.86 1ab3A19 LEU 84 HD23 0.16 -0.01 0.04 -0.04 0.89 1.04 1ab3A19 GLY 85 H 0.04 0.04 0.11 -0.55 8.43 8.07 1ab3A19 GLY 85 HA2 0.02 0.04 0.24 -0.51 4.01 3.81 1ab3A19 GLY 85 HA3 0.03 0.17 0.76 -0.51 4.01 4.46 1ab3A19 ILE 86 H 0.03 0.10 0.18 -0.55 8.25 8.01 1ab3A19 ILE 86 HA 0.05 0.15 0.64 -0.75 4.18 4.27 1ab3A19 ILE 86 HB 0.09 0.03 0.11 -0.04 1.89 2.08 1ab3A19 ILE 86 HG12 0.22 -0.03 0.04 -0.04 1.49 1.68 1ab3A19 ILE 86 HG13 0.07 -0.14 0.07 -0.04 1.21 1.17 1ab3A19 ILE 86 HG23 -0.00 0.00 0.26 -0.04 0.93 1.16 1ab3A19 ILE 86 HD13 0.11 0.03 -0.14 -0.04 0.88 0.84 1ab3A19 ARG 87 H 0.02 0.03 0.05 -0.55 8.46 8.01 1ab3A19 ARG 87 HA 0.03 0.24 0.78 -0.75 4.34 4.63 1ab3A19 ARG 87 HB2 0.01 0.03 0.16 -0.04 1.90 2.06 1ab3A19 ARG 87 HB3 0.02 -0.05 0.18 -0.04 1.80 1.91 1ab3A19 ARG 87 HG2 0.07 0.02 -0.25 -0.04 1.67 1.47 1ab3A19 ARG 87 HG3 0.09 0.01 0.01 -0.04 1.67 1.73 1ab3A19 ARG 87 HD2 0.03 -0.03 0.03 -0.04 3.22 3.22 1ab3A19 ARG 87 HD3 0.05 0.05 -0.01 -0.04 3.22 3.26 1ab3A19 GLY 88 H 0.00 0.11 0.04 -0.55 8.43 8.04 1ab3A19 GLY 88 HA2 -0.00 0.07 0.12 -0.51 4.01 3.69 1ab3A19 GLY 88 HA3 0.00 0.19 0.32 -0.51 4.01 4.01