============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 4 0.840 -2.945 -18.714 -6.551 -99.200 -91.000 PHE 20 1.000 21.322 -13.086 2.491 -99.200 -91.000 PHE 25 1.000 2.034 -12.932 -1.030 -99.200 -91.000 TYR 31 0.840 -10.943 -0.982 0.306 -99.200 -91.000 PHE 40 1.000 -10.510 -8.188 10.478 -99.200 -91.000 PHE 44 1.000 0.585 -7.952 7.814 -99.200 -91.000 HIS 57 0.900 7.353 8.745 4.952 -99.200 -91.000 PHE 61 1.000 0.642 9.827 6.739 -99.200 -91.000 PHE 83 1.000 -3.634 5.333 9.629 -99.200 -91.000 HIS 85 0.900 -11.814 1.798 3.453 -99.200 -91.000 PHE 86 1.000 -11.312 8.339 9.195 -99.200 -91.000 TYR 95 0.840 1.390 5.932 -5.337 -99.200 -91.000 PHE 99 1.000 -8.134 6.458 -16.504 -99.200 -91.000 HIS 103 0.900 -8.486 14.877 -14.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1neeA12 MET 1 H -0.02 0.00 0.18 -0.55 8.47 8.08 1neeA12 MET 1 HA -0.02 -0.08 0.16 -0.75 4.52 3.82 1neeA12 MET 1 HB2 -0.04 -0.05 0.10 -0.04 2.15 2.11 1neeA12 MET 1 HB3 -0.03 -0.02 0.07 -0.04 2.03 2.01 1neeA12 MET 1 HG2 -0.04 -0.03 -0.20 -0.04 2.63 2.32 1neeA12 MET 1 HG3 -0.05 0.07 -0.05 -0.04 2.56 2.49 1neeA12 MET 1 HE3 -0.03 -0.00 -0.01 -0.04 2.10 2.01 1neeA12 ASP 2 H -0.04 0.11 0.06 -0.55 8.40 7.99 1neeA12 ASP 2 HA -0.02 0.20 0.81 -0.75 4.63 4.86 1neeA12 ASP 2 HB2 -0.02 0.01 0.03 -0.04 2.71 2.69 1neeA12 ASP 2 HB3 -0.02 0.05 -0.13 -0.04 2.70 2.55 1neeA12 ASP 3 H -0.00 0.08 0.13 -0.55 8.40 8.06 1neeA12 ASP 3 HA -0.07 0.22 0.67 -0.75 4.63 4.70 1neeA12 ASP 3 HB2 0.04 -0.06 0.13 -0.04 2.71 2.78 1neeA12 ASP 3 HB3 0.02 0.03 0.02 -0.04 2.70 2.72 1neeA12 TYR 4 H 0.12 0.02 0.04 -0.55 8.29 7.92 1neeA12 TYR 4 HA -0.10 0.11 0.50 -0.75 4.56 4.31 1neeA12 TYR 4 HB2 -0.05 -0.04 0.15 -0.04 3.06 3.08 1neeA12 TYR 4 HB3 -0.04 0.01 0.10 -0.04 2.98 3.00 1neeA12 TYR 4 HD2 -0.03 -0.03 -0.07 -0.04 7.15 6.99 1neeA12 TYR 4 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.78 1neeA12 GLU 5 H -0.39 0.32 0.18 -0.55 8.60 8.17 1neeA12 GLU 5 HA -0.17 0.07 0.49 -0.75 4.29 3.93 1neeA12 GLU 5 HB2 -1.08 0.11 0.11 -0.04 2.09 1.19 1neeA12 GLU 5 HB3 -0.91 -0.06 0.06 -0.04 1.99 1.05 1neeA12 GLU 5 HG2 -0.31 0.11 -0.12 -0.04 2.34 1.98 1neeA12 GLU 5 HG3 -0.46 -0.11 -0.13 -0.04 2.34 1.60 1neeA12 LYS 6 H -0.02 0.24 0.19 -0.55 8.42 8.28 1neeA12 LYS 6 HA 0.04 0.16 0.89 -0.75 4.32 4.66 1neeA12 LYS 6 HB2 0.05 0.07 -0.05 -0.04 1.87 1.90 1neeA12 LYS 6 HB3 0.07 0.01 -0.09 -0.04 1.79 1.74 1neeA12 LYS 6 HG2 0.03 0.05 0.12 -0.04 1.46 1.62 1neeA12 LYS 6 HG3 0.03 -0.00 -0.09 -0.04 1.46 1.36 1neeA12 LYS 6 HD2 0.10 -0.01 -0.05 -0.04 1.69 1.69 1neeA12 LYS 6 HD3 0.08 0.03 -0.00 -0.04 1.68 1.75 1neeA12 LYS 6 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1neeA12 LYS 6 HE3 0.04 0.03 -0.06 -0.04 2.99 2.96 1neeA12 LEU 7 H 0.05 0.16 0.11 -0.55 8.37 8.14 1neeA12 LEU 7 HA 0.05 -0.02 0.49 -0.75 4.35 4.11 1neeA12 LEU 7 HB2 0.03 -0.01 -0.03 -0.04 1.64 1.60 1neeA12 LEU 7 HB3 0.05 0.03 0.09 -0.04 1.64 1.76 1neeA12 LEU 7 HG 0.04 -0.02 0.17 -0.04 1.64 1.79 1neeA12 LEU 7 HD13 0.03 0.02 -0.04 -0.04 0.93 0.89 1neeA12 LEU 7 HD23 0.03 0.01 0.07 -0.04 0.89 0.96 1neeA12 LEU 8 H 0.03 0.03 0.26 -0.55 8.37 8.15 1neeA12 LEU 8 HA 0.02 0.26 0.82 -0.75 4.35 4.70 1neeA12 LEU 8 HB2 0.02 -0.10 0.12 -0.04 1.64 1.63 1neeA12 LEU 8 HB3 0.02 0.04 0.03 -0.04 1.64 1.68 1neeA12 LEU 8 HG 0.02 0.06 -0.23 -0.04 1.64 1.45 1neeA12 LEU 8 HD13 0.02 0.02 0.09 -0.04 0.93 1.02 1neeA12 LEU 8 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 1neeA12 GLU 9 H 0.03 -0.02 0.13 -0.55 8.60 8.20 1neeA12 GLU 9 HA 0.03 -0.03 0.32 -0.75 4.29 3.86 1neeA12 GLU 9 HB2 0.02 0.17 -0.46 -0.04 2.09 1.78 1neeA12 GLU 9 HB3 0.02 -0.01 0.28 -0.04 1.99 2.24 1neeA12 GLU 9 HG2 0.02 0.07 -0.02 -0.04 2.34 2.37 1neeA12 GLU 9 HG3 0.03 -0.06 0.02 -0.04 2.34 2.29 1neeA12 ARG 10 H 0.03 0.09 -0.12 -0.55 8.46 7.90 1neeA12 ARG 10 HA 0.02 0.23 0.80 -0.75 4.34 4.64 1neeA12 ARG 10 HB2 0.02 -0.04 -0.02 -0.04 1.90 1.82 1neeA12 ARG 10 HB3 0.02 0.05 0.18 -0.04 1.80 2.01 1neeA12 ARG 10 HG2 0.02 0.02 -0.03 -0.04 1.67 1.64 1neeA12 ARG 10 HG3 0.02 0.04 -0.02 -0.04 1.67 1.67 1neeA12 ARG 10 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 1neeA12 ARG 10 HD3 0.02 0.01 0.01 -0.04 3.22 3.21 1neeA12 ALA 11 H 0.02 0.29 0.04 -0.55 8.40 8.21 1neeA12 ALA 11 HA 0.03 -0.13 0.30 -0.75 4.34 3.79 1neeA12 ALA 11 HB3 0.03 0.03 -0.08 -0.04 1.41 1.35 1neeA12 ILE 12 H 0.04 -0.12 -0.54 -0.55 8.25 7.08 1neeA12 ILE 12 HA 0.10 0.25 0.61 -0.75 4.18 4.39 1neeA12 ILE 12 HB 0.05 0.02 -0.02 -0.04 1.89 1.90 1neeA12 ILE 12 HG12 0.04 -0.11 -0.02 -0.04 1.49 1.37 1neeA12 ILE 12 HG13 0.06 0.04 0.02 -0.04 1.21 1.30 1neeA12 ILE 12 HG23 0.04 -0.06 -0.09 -0.04 0.93 0.78 1neeA12 ILE 12 HD13 0.04 0.03 0.07 -0.04 0.88 0.98 1neeA12 ASP 13 H 0.04 -0.35 -0.10 -0.55 8.40 7.45 1neeA12 ASP 13 HA 0.05 0.20 0.34 -0.75 4.63 4.47 1neeA12 ASP 13 HB2 0.05 0.10 -0.36 -0.04 2.71 2.46 1neeA12 ASP 13 HB3 0.03 -0.06 -0.12 -0.04 2.70 2.50 1neeA12 GLN 14 H 0.03 -0.22 0.11 -0.55 8.47 7.84 1neeA12 GLN 14 HA 0.01 0.15 0.53 -0.75 4.36 4.29 1neeA12 GLN 14 HB2 0.02 -0.09 0.18 -0.04 2.15 2.23 1neeA12 GLN 14 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 1neeA12 GLN 14 HG2 0.01 0.04 0.08 -0.04 2.40 2.49 1neeA12 GLN 14 HG3 0.01 -0.01 0.06 -0.04 2.39 2.41 1neeA12 GLN 14 HE21 0.01 -0.00 0.03 -0.04 6.97 6.96 1neeA12 GLN 14 HE22 0.01 -0.00 0.02 -0.04 7.69 7.67 1neeA12 LEU 15 H 0.02 -0.22 -0.05 -0.55 8.37 7.56 1neeA12 LEU 15 HA -0.00 0.22 0.82 -0.75 4.35 4.63 1neeA12 LEU 15 HB2 0.01 -0.19 0.13 -0.04 1.64 1.55 1neeA12 LEU 15 HB3 0.00 0.13 0.10 -0.04 1.64 1.83 1neeA12 LEU 15 HG 0.01 -0.08 -0.11 -0.04 1.64 1.41 1neeA12 LEU 15 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 1neeA12 LEU 15 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 1neeA12 PRO 16 HA -0.07 0.07 0.28 -0.51 4.44 4.20 1neeA12 PRO 16 HB2 -0.05 -0.01 -0.13 -0.04 2.28 2.05 1neeA12 PRO 16 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 1neeA12 PRO 16 HG2 -0.01 0.02 0.01 -0.04 2.03 2.00 1neeA12 PRO 16 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 1neeA12 PRO 16 HD2 -0.01 0.04 0.21 -0.04 3.68 3.87 1neeA12 PRO 16 HD3 -0.02 0.15 0.14 -0.04 3.65 3.88 1neeA12 PRO 17 HA -0.29 0.17 0.35 -0.51 4.44 4.16 1neeA12 PRO 17 HB2 -1.25 0.01 0.15 -0.04 2.28 1.16 1neeA12 PRO 17 HB3 -1.22 0.08 0.10 -0.04 2.02 0.94 1neeA12 PRO 17 HG2 -0.27 -0.07 0.14 -0.04 2.03 1.79 1neeA12 PRO 17 HG3 -0.35 0.07 0.09 -0.04 2.03 1.80 1neeA12 PRO 17 HD2 -0.14 0.06 0.17 -0.04 3.68 3.72 1neeA12 PRO 17 HD3 -0.19 0.17 0.13 -0.04 3.65 3.71 1neeA12 GLU 18 H -0.22 0.11 0.07 -0.55 8.60 8.01 1neeA12 GLU 18 HA 0.05 0.02 0.38 -0.75 4.29 3.99 1neeA12 GLU 18 HB2 0.00 0.07 -0.45 -0.04 2.09 1.67 1neeA12 GLU 18 HB3 0.04 0.02 0.11 -0.04 1.99 2.12 1neeA12 GLU 18 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 1neeA12 GLU 18 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 1neeA12 VAL 19 H 0.09 0.23 0.33 -0.55 8.24 8.34 1neeA12 VAL 19 HA 0.11 0.11 0.63 -0.75 4.13 4.22 1neeA12 VAL 19 HB 0.05 -0.08 0.10 -0.04 2.12 2.16 1neeA12 VAL 19 HG13 0.06 0.02 0.02 -0.04 0.97 1.02 1neeA12 VAL 19 HG23 0.04 -0.02 0.11 -0.04 0.95 1.04 1neeA12 PHE 20 H 0.55 0.02 -1.07 -0.55 8.34 7.28 1neeA12 PHE 20 HA 0.01 0.07 0.55 -0.75 4.62 4.50 1neeA12 PHE 20 HB2 0.01 0.07 0.05 -0.04 3.15 3.23 1neeA12 PHE 20 HB3 0.01 0.11 0.10 -0.04 3.06 3.24 1neeA12 PHE 20 HD2 0.01 0.10 -0.24 -0.04 7.28 7.10 1neeA12 PHE 20 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 1neeA12 PHE 20 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 1neeA12 GLU 21 H 0.00 0.17 0.23 -0.55 8.60 8.45 1neeA12 GLU 21 HA -0.33 0.15 0.74 -0.75 4.29 4.09 1neeA12 GLU 21 HB2 -0.06 0.08 -0.15 -0.04 2.09 1.92 1neeA12 GLU 21 HB3 -0.05 0.09 0.04 -0.04 1.99 2.03 1neeA12 GLU 21 HG2 -0.09 -0.18 0.11 -0.04 2.34 2.14 1neeA12 GLU 21 HG3 -0.15 0.10 0.07 -0.04 2.34 2.32 1neeA12 THR 22 H -0.09 0.09 0.11 -0.55 8.28 7.84 1neeA12 THR 22 HA -0.03 0.13 0.55 -0.75 4.39 4.29 1neeA12 THR 22 HB -0.05 0.01 0.10 -0.04 4.32 4.35 1neeA12 THR 22 HG23 -0.03 0.02 -0.05 -0.04 1.22 1.12 1neeA12 LYS 23 H 0.01 0.11 0.15 -0.55 8.42 8.13 1neeA12 LYS 23 HA 0.04 0.07 0.56 -0.75 4.32 4.23 1neeA12 LYS 23 HB2 0.04 0.07 0.12 -0.04 1.87 2.06 1neeA12 LYS 23 HB3 0.07 -0.07 0.09 -0.04 1.79 1.83 1neeA12 LYS 23 HG2 0.03 0.01 0.05 -0.04 1.46 1.51 1neeA12 LYS 23 HG3 0.02 0.03 0.08 -0.04 1.46 1.55 1neeA12 LYS 23 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1neeA12 LYS 23 HD3 0.04 -0.05 0.03 -0.04 1.68 1.67 1neeA12 LYS 23 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1neeA12 LYS 23 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1neeA12 ARG 24 H 0.04 0.14 0.16 -0.55 8.46 8.25 1neeA12 ARG 24 HA 0.01 0.21 0.57 -0.75 4.34 4.39 1neeA12 ARG 24 HB2 0.01 -0.05 0.10 -0.04 1.90 1.92 1neeA12 ARG 24 HB3 -0.02 0.01 0.14 -0.04 1.80 1.90 1neeA12 ARG 24 HG2 -0.00 0.06 -0.10 -0.04 1.67 1.59 1neeA12 ARG 24 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 1neeA12 ARG 24 HD2 -0.02 -0.03 0.05 -0.04 3.22 3.17 1neeA12 ARG 24 HD3 -0.01 0.03 0.03 -0.04 3.22 3.22 1neeA12 PHE 25 H 0.15 -0.03 -0.45 -0.55 8.34 7.47 1neeA12 PHE 25 HA -0.04 0.13 0.56 -0.75 4.62 4.52 1neeA12 PHE 25 HB2 -0.03 -0.05 0.03 -0.04 3.15 3.05 1neeA12 PHE 25 HB3 -0.04 -0.01 0.15 -0.04 3.06 3.12 1neeA12 PHE 25 HD2 -0.06 -0.01 -0.27 -0.04 7.28 6.89 1neeA12 PHE 25 HE2 -0.09 0.04 0.01 -0.04 7.38 7.30 1neeA12 PHE 25 HZ -0.11 -0.01 0.03 -0.04 7.32 7.19 1neeA12 GLU 26 H 0.02 0.42 0.03 -0.55 8.60 8.53 1neeA12 GLU 26 HA 0.12 -0.01 0.56 -0.75 4.29 4.21 1neeA12 GLU 26 HB2 0.02 0.02 -0.00 -0.04 2.09 2.08 1neeA12 GLU 26 HB3 0.05 0.06 -0.18 -0.04 1.99 1.88 1neeA12 GLU 26 HG2 0.03 -0.01 -0.32 -0.04 2.34 2.00 1neeA12 GLU 26 HG3 -0.00 0.02 0.12 -0.04 2.34 2.44 1neeA12 VAL 27 H 0.08 0.08 -0.07 -0.55 8.24 7.79 1neeA12 VAL 27 HA -0.02 0.20 0.73 -0.75 4.13 4.29 1neeA12 VAL 27 HB -0.04 -0.09 0.14 -0.04 2.12 2.09 1neeA12 VAL 27 HG13 -0.04 0.04 0.00 -0.04 0.97 0.93 1neeA12 VAL 27 HG23 -0.09 0.08 -0.16 -0.04 0.95 0.74 1neeA12 PRO 28 HA 0.00 -0.14 0.34 -0.51 4.44 4.13 1neeA12 PRO 28 HB2 -0.02 0.08 -0.02 -0.04 2.28 2.28 1neeA12 PRO 28 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 1neeA12 PRO 28 HG2 -0.05 0.10 0.03 -0.04 2.03 2.08 1neeA12 PRO 28 HG3 -0.02 0.00 0.12 -0.04 2.03 2.09 1neeA12 PRO 28 HD2 -0.03 0.16 0.16 -0.04 3.68 3.93 1neeA12 PRO 28 HD3 -0.02 0.15 0.02 -0.04 3.65 3.75 1neeA12 LYS 29 H -0.01 0.09 -0.01 -0.55 8.42 7.94 1neeA12 LYS 29 HA -0.04 0.13 0.48 -0.75 4.32 4.13 1neeA12 LYS 29 HB2 -0.02 0.30 -0.21 -0.04 1.87 1.91 1neeA12 LYS 29 HB3 -0.02 -0.29 0.14 -0.04 1.79 1.58 1neeA12 LYS 29 HG2 -0.03 -0.06 0.01 -0.04 1.46 1.35 1neeA12 LYS 29 HG3 -0.06 -0.02 -0.08 -0.04 1.46 1.26 1neeA12 LYS 29 HD2 -0.02 0.12 0.07 -0.04 1.69 1.81 1neeA12 LYS 29 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.58 1neeA12 LYS 29 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.88 1neeA12 LYS 29 HE3 -0.05 -0.05 0.08 -0.04 2.99 2.93 1neeA12 ALA 30 H -0.03 0.05 0.12 -0.55 8.40 7.99 1neeA12 ALA 30 HA -0.29 0.20 0.55 -0.75 4.34 4.05 1neeA12 ALA 30 HB3 -0.02 0.01 0.16 -0.04 1.41 1.52 1neeA12 TYR 31 H 0.21 0.21 0.17 -0.55 8.29 8.33 1neeA12 TYR 31 HA 0.09 0.12 0.60 -0.75 4.56 4.61 1neeA12 TYR 31 HB2 0.19 -0.23 0.16 -0.04 3.06 3.14 1neeA12 TYR 31 HB3 0.06 0.15 -0.07 -0.04 2.98 3.08 1neeA12 TYR 31 HD2 0.03 -0.03 -0.06 -0.04 7.15 7.05 1neeA12 TYR 31 HE2 0.03 0.01 -0.01 -0.04 6.85 6.84 1neeA12 SER 32 H 0.29 0.07 0.10 -0.55 8.46 8.37 1neeA12 SER 32 HA 0.15 0.09 0.42 -0.75 4.49 4.39 1neeA12 SER 32 HB2 0.07 0.01 0.03 -0.04 3.95 4.01 1neeA12 SER 32 HB3 0.16 0.05 0.06 -0.04 3.93 4.15 1neeA12 VAL 33 H 0.04 0.07 0.02 -0.55 8.24 7.82 1neeA12 VAL 33 HA -0.38 0.20 0.94 -0.75 4.13 4.13 1neeA12 VAL 33 HB -0.04 0.01 0.04 -0.04 2.12 2.09 1neeA12 VAL 33 HG13 -0.14 0.04 0.03 -0.04 0.97 0.86 1neeA12 VAL 33 HG23 -0.01 0.00 0.01 -0.04 0.95 0.91 1neeA12 ILE 34 H -0.35 0.19 0.06 -0.55 8.25 7.60 1neeA12 ILE 34 HA -0.09 0.01 0.44 -0.75 4.18 3.79 1neeA12 ILE 34 HB -0.22 -0.02 -0.08 -0.04 1.89 1.53 1neeA12 ILE 34 HG12 -0.07 -0.11 -0.10 -0.04 1.49 1.17 1neeA12 ILE 34 HG13 -0.12 0.10 -0.09 -0.04 1.21 1.06 1neeA12 ILE 34 HG23 -0.16 0.01 0.02 -0.04 0.93 0.76 1neeA12 ILE 34 HD13 -0.04 -0.02 -0.30 -0.04 0.88 0.48 1neeA12 GLN 35 H -0.01 0.19 0.09 -0.55 8.47 8.20 1neeA12 GLN 35 HA 0.00 0.14 0.67 -0.75 4.36 4.42 1neeA12 GLN 35 HB2 0.08 0.07 0.08 -0.04 2.15 2.34 1neeA12 GLN 35 HB3 0.06 -0.01 0.08 -0.04 2.02 2.11 1neeA12 GLN 35 HG2 0.03 0.18 -0.48 -0.04 2.40 2.09 1neeA12 GLN 35 HG3 0.18 -0.05 -0.10 -0.04 2.39 2.39 1neeA12 GLN 35 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.92 1neeA12 GLN 35 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 1neeA12 GLY 36 H 0.00 0.21 0.00 -0.55 8.43 8.10 1neeA12 GLY 36 HA2 0.01 0.07 0.41 -0.51 4.01 4.00 1neeA12 GLY 36 HA3 0.02 0.10 0.45 -0.51 4.01 4.07 1neeA12 ASN 37 H 0.02 0.62 0.41 -0.55 8.53 9.04 1neeA12 ASN 37 HA 0.05 0.06 0.40 -0.75 4.76 4.53 1neeA12 ASN 37 HB2 0.03 0.02 -0.30 -0.04 2.88 2.58 1neeA12 ASN 37 HB3 0.03 -0.03 0.13 -0.04 2.79 2.87 1neeA12 ASN 37 HD21 0.04 0.03 0.05 -0.04 7.03 7.11 1neeA12 ASN 37 HD22 0.05 -0.01 0.08 -0.04 7.74 7.83 1neeA12 ARG 38 H 0.03 0.30 0.13 -0.55 8.46 8.37 1neeA12 ARG 38 HA 0.03 -0.06 0.95 -0.75 4.34 4.51 1neeA12 ARG 38 HB2 0.02 -0.02 0.01 -0.04 1.90 1.87 1neeA12 ARG 38 HB3 -0.01 0.46 0.20 -0.04 1.80 2.41 1neeA12 ARG 38 HG2 -0.00 0.04 -0.08 -0.04 1.67 1.58 1neeA12 ARG 38 HG3 0.01 -0.09 -0.67 -0.04 1.67 0.89 1neeA12 ARG 38 HD2 0.02 -0.05 0.18 -0.04 3.22 3.33 1neeA12 ARG 38 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 1neeA12 THR 39 H 0.04 0.29 -0.09 -0.55 8.28 7.96 1neeA12 THR 39 HA 0.07 0.22 0.85 -0.75 4.39 4.78 1neeA12 THR 39 HB 0.12 -0.07 -0.04 -0.04 4.32 4.29 1neeA12 THR 39 HG23 0.14 -0.02 -0.04 -0.04 1.22 1.27 1neeA12 PHE 40 H 0.17 0.55 0.20 -0.55 8.34 8.71 1neeA12 PHE 40 HA 0.02 0.17 0.59 -0.75 4.62 4.65 1neeA12 PHE 40 HB2 -0.01 0.10 0.08 -0.04 3.15 3.28 1neeA12 PHE 40 HB3 0.00 -0.08 0.24 -0.04 3.06 3.19 1neeA12 PHE 40 HD2 0.02 -0.02 -0.17 -0.04 7.28 7.07 1neeA12 PHE 40 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.27 1neeA12 PHE 40 HZ 0.01 -0.04 -0.03 -0.04 7.32 7.22 1neeA12 ILE 41 H 0.11 0.53 -0.10 -0.55 8.25 8.24 1neeA12 ILE 41 HA 0.21 -0.08 0.43 -0.75 4.18 3.98 1neeA12 ILE 41 HB 0.17 -0.05 0.05 -0.04 1.89 2.01 1neeA12 ILE 41 HG12 0.26 0.07 -0.06 -0.04 1.49 1.71 1neeA12 ILE 41 HG13 0.30 -0.14 -0.39 -0.04 1.21 0.95 1neeA12 ILE 41 HG23 0.09 0.23 0.21 -0.04 0.93 1.41 1neeA12 ILE 41 HD13 0.19 -0.00 -0.24 -0.04 0.88 0.78 1neeA12 GLN 42 H 0.22 0.19 0.26 -0.55 8.47 8.61 1neeA12 GLN 42 HA 0.27 0.04 0.74 -0.75 4.36 4.65 1neeA12 GLN 42 HB2 0.12 -0.04 0.18 -0.04 2.15 2.37 1neeA12 GLN 42 HB3 0.13 0.03 0.04 -0.04 2.02 2.19 1neeA12 GLN 42 HG2 0.53 -0.05 -0.08 -0.04 2.40 2.76 1neeA12 GLN 42 HG3 0.23 0.21 0.09 -0.04 2.39 2.88 1neeA12 GLN 42 HE21 -0.18 0.02 0.00 -0.04 6.97 6.78 1neeA12 GLN 42 HE22 -0.29 -0.02 -0.02 -0.04 7.69 7.32 1neeA12 ASN 43 H 0.11 0.12 0.01 -0.55 8.53 8.22 1neeA12 ASN 43 HA -0.21 0.31 0.88 -0.75 4.76 4.98 1neeA12 ASN 43 HB2 0.01 -0.03 0.16 -0.04 2.88 2.98 1neeA12 ASN 43 HB3 -0.07 -0.01 0.18 -0.04 2.79 2.85 1neeA12 ASN 43 HD21 -0.06 0.01 0.02 -0.04 7.03 6.96 1neeA12 ASN 43 HD22 -0.01 0.07 -0.02 -0.04 7.74 7.74 1neeA12 PHE 44 H 0.16 0.42 -0.52 -0.55 8.34 7.85 1neeA12 PHE 44 HA 0.07 0.00 0.19 -0.75 4.62 4.13 1neeA12 PHE 44 HB2 0.04 0.07 -0.06 -0.04 3.15 3.16 1neeA12 PHE 44 HB3 0.04 0.05 -0.01 -0.04 3.06 3.10 1neeA12 PHE 44 HD2 0.01 0.05 -0.15 -0.04 7.28 7.15 1neeA12 PHE 44 HE2 -0.02 0.06 0.01 -0.04 7.38 7.39 1neeA12 PHE 44 HZ -0.04 0.04 0.01 -0.04 7.32 7.29 1neeA12 ARG 45 H -0.76 0.05 -0.52 -0.55 8.46 6.68 1neeA12 ARG 45 HA -0.04 0.14 0.38 -0.75 4.34 4.07 1neeA12 ARG 45 HB2 -0.55 -0.03 0.06 -0.04 1.90 1.34 1neeA12 ARG 45 HB3 -0.19 0.00 -0.02 -0.04 1.80 1.55 1neeA12 ARG 45 HG2 -0.14 0.15 0.05 -0.04 1.67 1.69 1neeA12 ARG 45 HG3 -0.04 0.03 0.05 -0.04 1.67 1.66 1neeA12 ARG 45 HD2 -0.15 -0.08 -0.01 -0.04 3.22 2.94 1neeA12 ARG 45 HD3 -0.05 0.03 0.02 -0.04 3.22 3.18 1neeA12 GLU 46 H -0.11 0.09 -0.14 -0.55 8.60 7.89 1neeA12 GLU 46 HA 0.01 0.10 0.32 -0.75 4.29 3.96 1neeA12 GLU 46 HB2 0.01 0.24 -0.11 -0.04 2.09 2.20 1neeA12 GLU 46 HB3 -0.02 -0.03 0.13 -0.04 1.99 2.02 1neeA12 GLU 46 HG2 0.03 0.14 -0.22 -0.04 2.34 2.26 1neeA12 GLU 46 HG3 0.01 -0.43 0.02 -0.04 2.34 1.90 1neeA12 VAL 47 H 0.04 0.59 -0.03 -0.55 8.24 8.29 1neeA12 VAL 47 HA 0.09 0.07 0.28 -0.75 4.13 3.81 1neeA12 VAL 47 HB 0.14 0.03 -0.16 -0.04 2.12 2.09 1neeA12 VAL 47 HG13 0.15 -0.02 -0.11 -0.04 0.97 0.96 1neeA12 VAL 47 HG23 0.13 -0.09 -0.24 -0.04 0.95 0.72 1neeA12 ALA 48 H 0.08 0.24 -0.79 -0.55 8.40 7.37 1neeA12 ALA 48 HA 0.11 -0.05 0.35 -0.75 4.34 4.01 1neeA12 ALA 48 HB3 0.10 0.01 0.06 -0.04 1.41 1.55 1neeA12 ASP 49 H 0.03 0.36 -0.07 -0.55 8.40 8.18 1neeA12 ASP 49 HA 0.01 0.21 0.20 -0.75 4.63 4.29 1neeA12 ASP 49 HB2 0.00 0.07 0.18 -0.04 2.71 2.92 1neeA12 ASP 49 HB3 -0.02 -0.11 0.10 -0.04 2.70 2.64 1neeA12 ALA 50 H 0.01 0.29 -0.10 -0.55 8.40 8.06 1neeA12 ALA 50 HA -0.04 0.06 0.32 -0.75 4.34 3.93 1neeA12 ALA 50 HB3 0.05 -0.02 0.06 -0.04 1.41 1.46 1neeA12 LEU 51 H 0.07 0.33 -0.28 -0.55 8.37 7.94 1neeA12 LEU 51 HA 0.06 -0.05 0.33 -0.75 4.35 3.94 1neeA12 LEU 51 HB2 0.06 -0.17 0.17 -0.04 1.64 1.66 1neeA12 LEU 51 HB3 0.09 0.33 0.18 -0.04 1.64 2.19 1neeA12 LEU 51 HG 0.07 0.07 -0.17 -0.04 1.64 1.57 1neeA12 LEU 51 HD13 -0.00 0.02 0.10 -0.04 0.93 1.01 1neeA12 LEU 51 HD23 0.13 -0.07 -0.07 -0.04 0.89 0.83 1neeA12 ASN 52 H 0.04 0.37 -0.86 -0.55 8.53 7.53 1neeA12 ASN 52 HA -0.00 -0.04 0.42 -0.75 4.76 4.38 1neeA12 ASN 52 HB2 -0.03 0.03 -0.38 -0.04 2.88 2.47 1neeA12 ASN 52 HB3 0.03 -0.01 0.09 -0.04 2.79 2.87 1neeA12 ASN 52 HD21 -0.03 -0.06 0.03 -0.04 7.03 6.93 1neeA12 ASN 52 HD22 -0.25 -0.03 0.05 -0.04 7.74 7.47 1neeA12 ARG 53 H -0.00 0.16 0.21 -0.55 8.46 8.28 1neeA12 ARG 53 HA -0.03 -0.03 0.46 -0.75 4.34 3.99 1neeA12 ARG 53 HB2 -0.08 0.16 0.29 -0.04 1.90 2.23 1neeA12 ARG 53 HB3 -0.01 -0.08 0.19 -0.04 1.80 1.85 1neeA12 ARG 53 HG2 -0.01 -0.03 -0.03 -0.04 1.67 1.55 1neeA12 ARG 53 HG3 -0.03 -0.12 0.08 -0.04 1.67 1.56 1neeA12 ARG 53 HD2 -0.10 0.01 0.15 -0.04 3.22 3.24 1neeA12 ARG 53 HD3 -0.04 0.35 0.17 -0.04 3.22 3.66 1neeA12 ASP 54 H 0.03 0.04 -0.19 -0.55 8.40 7.73 1neeA12 ASP 54 HA 0.04 0.17 0.60 -0.75 4.63 4.68 1neeA12 ASP 54 HB2 0.10 0.03 0.11 -0.04 2.71 2.92 1neeA12 ASP 54 HB3 0.10 -0.28 -0.01 -0.04 2.70 2.47 1neeA12 PRO 55 HA 0.07 0.17 0.41 -0.51 4.44 4.58 1neeA12 PRO 55 HB2 0.05 0.01 -0.03 -0.04 2.28 2.27 1neeA12 PRO 55 HB3 0.06 0.09 0.09 -0.04 2.02 2.22 1neeA12 PRO 55 HG2 0.03 -0.05 0.13 -0.04 2.03 2.10 1neeA12 PRO 55 HG3 0.03 0.09 0.11 -0.04 2.03 2.22 1neeA12 PRO 55 HD2 0.04 0.03 0.27 -0.04 3.68 3.98 1neeA12 PRO 55 HD3 0.03 0.34 0.29 -0.04 3.65 4.27 1neeA12 GLN 56 H 0.05 0.18 -0.05 -0.55 8.47 8.11 1neeA12 GLN 56 HA 0.03 0.09 0.37 -0.75 4.36 4.10 1neeA12 GLN 56 HB2 0.02 -0.02 0.06 -0.04 2.15 2.16 1neeA12 GLN 56 HB3 -0.01 0.05 -0.05 -0.04 2.02 1.97 1neeA12 GLN 56 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 1neeA12 GLN 56 HG3 0.01 0.04 0.02 -0.04 2.39 2.41 1neeA12 GLN 56 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.90 1neeA12 GLN 56 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1neeA12 HIS 57 H 0.13 0.07 -0.44 -0.55 8.41 7.63 1neeA12 HIS 57 HA 0.04 0.08 0.41 -0.75 4.63 4.41 1neeA12 HIS 57 HB2 0.00 -0.05 0.05 -0.04 3.26 3.23 1neeA12 HIS 57 HB3 -0.03 0.12 0.00 -0.04 3.20 3.25 1neeA12 HIS 57 HD2 0.00 0.00 -0.02 -0.04 6.97 6.91 1neeA12 HIS 57 HE1 0.04 -0.02 -0.05 -0.04 7.75 7.67 1neeA12 LEU 58 H 0.14 0.46 -0.08 -0.55 8.37 8.34 1neeA12 LEU 58 HA 0.12 0.05 0.30 -0.75 4.35 4.06 1neeA12 LEU 58 HB2 0.09 0.30 0.09 -0.04 1.64 2.07 1neeA12 LEU 58 HB3 0.12 -0.01 0.05 -0.04 1.64 1.76 1neeA12 LEU 58 HG 0.21 -0.11 -0.04 -0.04 1.64 1.65 1neeA12 LEU 58 HD13 0.09 0.01 -0.08 -0.04 0.93 0.91 1neeA12 LEU 58 HD23 0.18 -0.04 -0.16 -0.04 0.89 0.82 1neeA12 LEU 59 H 0.12 0.51 -0.38 -0.55 8.37 8.07 1neeA12 LEU 59 HA 0.09 -0.05 0.34 -0.75 4.35 3.98 1neeA12 LEU 59 HB2 0.07 0.24 0.12 -0.04 1.64 2.03 1neeA12 LEU 59 HB3 0.05 0.10 0.05 -0.04 1.64 1.80 1neeA12 LEU 59 HG 0.03 -0.06 0.03 -0.04 1.64 1.60 1neeA12 LEU 59 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 1neeA12 LEU 59 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.74 1neeA12 LYS 60 H 0.12 0.45 -0.24 -0.55 8.42 8.19 1neeA12 LYS 60 HA 0.07 -0.01 0.36 -0.75 4.32 3.98 1neeA12 LYS 60 HB2 0.11 0.20 0.24 -0.04 1.87 2.38 1neeA12 LYS 60 HB3 0.17 -0.05 -0.05 -0.04 1.79 1.83 1neeA12 LYS 60 HG2 0.03 -0.04 0.04 -0.04 1.46 1.46 1neeA12 LYS 60 HG3 -0.00 0.02 0.04 -0.04 1.46 1.47 1neeA12 LYS 60 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 1neeA12 LYS 60 HD3 0.07 -0.00 -0.04 -0.04 1.68 1.66 1neeA12 LYS 60 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 1neeA12 LYS 60 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1neeA12 PHE 61 H 0.38 0.50 -0.23 -0.55 8.34 8.44 1neeA12 PHE 61 HA 0.15 0.01 0.36 -0.75 4.62 4.38 1neeA12 PHE 61 HB2 0.21 0.14 0.14 -0.04 3.15 3.60 1neeA12 PHE 61 HB3 0.44 -0.10 -0.04 -0.04 3.06 3.32 1neeA12 PHE 61 HD2 0.15 -0.05 -0.05 -0.04 7.28 7.29 1neeA12 PHE 61 HE2 0.06 -0.02 -0.01 -0.04 7.38 7.37 1neeA12 PHE 61 HZ 0.04 0.00 -0.01 -0.04 7.32 7.31 1neeA12 LEU 62 H 0.20 0.53 -0.23 -0.55 8.37 8.32 1neeA12 LEU 62 HA -1.17 -0.15 0.43 -0.75 4.35 2.70 1neeA12 LEU 62 HB2 -0.01 0.31 0.26 -0.04 1.64 2.16 1neeA12 LEU 62 HB3 -0.19 0.03 0.05 -0.04 1.64 1.49 1neeA12 LEU 62 HG -0.35 -0.16 0.04 -0.04 1.64 1.13 1neeA12 LEU 62 HD13 0.29 0.06 -0.08 -0.04 0.93 1.17 1neeA12 LEU 62 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 1neeA12 LEU 63 H -0.06 0.47 0.03 -0.55 8.37 8.26 1neeA12 LEU 63 HA -0.10 0.13 0.26 -0.75 4.35 3.88 1neeA12 LEU 63 HB2 -0.04 -0.02 0.04 -0.04 1.64 1.59 1neeA12 LEU 63 HB3 -0.04 -0.03 0.09 -0.04 1.64 1.62 1neeA12 LEU 63 HG 0.01 0.17 0.16 -0.04 1.64 1.94 1neeA12 LEU 63 HD13 0.00 0.02 -0.15 -0.04 0.93 0.76 1neeA12 LEU 63 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.74 1neeA12 ARG 64 H -0.06 0.19 -1.03 -0.55 8.46 7.00 1neeA12 ARG 64 HA -0.05 0.03 0.46 -0.75 4.34 4.02 1neeA12 ARG 64 HB2 -0.13 0.19 0.18 -0.04 1.90 2.10 1neeA12 ARG 64 HB3 -0.12 -0.10 0.00 -0.04 1.80 1.54 1neeA12 ARG 64 HG2 0.02 0.16 -0.04 -0.04 1.67 1.77 1neeA12 ARG 64 HG3 0.05 -0.12 -0.15 -0.04 1.67 1.40 1neeA12 ARG 64 HD2 0.01 -0.07 -0.04 -0.04 3.22 3.08 1neeA12 ARG 64 HD3 -0.03 0.01 0.01 -0.04 3.22 3.17 1neeA12 GLU 65 H -0.17 0.44 0.01 -0.55 8.60 8.34 1neeA12 GLU 65 HA -0.04 0.16 0.78 -0.75 4.29 4.43 1neeA12 GLU 65 HB2 0.24 0.08 0.13 -0.04 2.09 2.50 1neeA12 GLU 65 HB3 0.05 -0.24 0.09 -0.04 1.99 1.85 1neeA12 GLU 65 HG2 0.26 -0.04 0.04 -0.04 2.34 2.56 1neeA12 GLU 65 HG3 0.06 -0.02 0.01 -0.04 2.34 2.34 1neeA12 LEU 66 H -0.38 0.22 0.14 -0.55 8.37 7.80 1neeA12 LEU 66 HA -0.05 -0.10 0.46 -0.75 4.35 3.90 1neeA12 LEU 66 HB2 -0.11 0.27 0.32 -0.04 1.64 2.07 1neeA12 LEU 66 HB3 -0.12 -0.54 0.17 -0.04 1.64 1.11 1neeA12 LEU 66 HG -0.54 0.56 0.18 -0.04 1.64 1.80 1neeA12 LEU 66 HD13 -0.18 -0.01 -0.07 -0.04 0.93 0.63 1neeA12 LEU 66 HD23 -0.73 -0.07 0.03 -0.04 0.89 0.08 1neeA12 GLY 67 H -0.05 0.39 0.33 -0.55 8.43 8.56 1neeA12 GLY 67 HA2 -0.05 0.22 0.48 -0.51 4.01 4.14 1neeA12 GLY 67 HA3 -0.04 0.02 0.37 -0.51 4.01 3.85 1neeA12 THR 68 H -0.05 0.44 -0.64 -0.55 8.28 7.48 1neeA12 THR 68 HA -0.03 0.21 0.84 -0.75 4.39 4.66 1neeA12 THR 68 HB -0.02 -0.05 0.05 -0.04 4.32 4.25 1neeA12 THR 68 HG23 -0.01 -0.01 -0.24 -0.04 1.22 0.92 1neeA12 ALA 69 H -0.03 0.11 0.10 -0.55 8.40 8.03 1neeA12 ALA 69 HA -0.03 0.08 0.34 -0.75 4.34 3.97 1neeA12 ALA 69 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 1neeA12 GLY 70 H -0.04 -0.10 -0.30 -0.55 8.43 7.45 1neeA12 GLY 70 HA2 -0.05 -0.30 0.50 -0.51 4.01 3.64 1neeA12 GLY 70 HA3 -0.06 0.20 0.46 -0.51 4.01 4.11 1neeA12 ASN 71 H -0.06 0.05 0.24 -0.55 8.53 8.21 1neeA12 ASN 71 HA -0.07 0.14 0.48 -0.75 4.76 4.55 1neeA12 ASN 71 HB2 -0.05 0.02 -0.52 -0.04 2.88 2.29 1neeA12 ASN 71 HB3 -0.06 0.02 -0.21 -0.04 2.79 2.50 1neeA12 ASN 71 HD21 -0.06 0.09 -0.07 -0.04 7.03 6.95 1neeA12 ASN 71 HD22 -0.05 0.01 0.03 -0.04 7.74 7.69 1neeA12 LEU 72 H -0.09 0.18 0.08 -0.55 8.37 7.99 1neeA12 LEU 72 HA -0.13 -0.07 0.55 -0.75 4.35 3.95 1neeA12 LEU 72 HB2 -0.12 -0.04 0.17 -0.04 1.64 1.60 1neeA12 LEU 72 HB3 -0.10 0.18 0.02 -0.04 1.64 1.70 1neeA12 LEU 72 HG -0.19 -0.13 0.04 -0.04 1.64 1.32 1neeA12 LEU 72 HD13 -0.31 -0.01 -0.02 -0.04 0.93 0.55 1neeA12 LEU 72 HD23 -0.16 0.07 -0.24 -0.04 0.89 0.52 1neeA12 GLU 73 H -0.15 0.00 0.24 -0.55 8.60 8.15 1neeA12 GLU 73 HA -0.08 0.15 0.88 -0.75 4.29 4.48 1neeA12 GLU 73 HB2 -0.10 0.25 0.13 -0.04 2.09 2.32 1neeA12 GLU 73 HB3 -0.16 -0.10 0.07 -0.04 1.99 1.75 1neeA12 GLU 73 HG2 -0.07 -0.12 0.09 -0.04 2.34 2.20 1neeA12 GLU 73 HG3 -0.06 0.02 0.03 -0.04 2.34 2.29 1neeA12 GLY 74 H -0.07 0.07 0.14 -0.55 8.43 8.02 1neeA12 GLY 74 HA2 -0.03 0.02 0.33 -0.51 4.01 3.82 1neeA12 GLY 74 HA3 -0.08 -0.02 0.37 -0.51 4.01 3.76 1neeA12 GLY 75 H 0.03 0.04 0.15 -0.55 8.43 8.10 1neeA12 GLY 75 HA2 0.02 0.07 0.41 -0.51 4.01 4.00 1neeA12 GLY 75 HA3 0.05 -0.04 0.35 -0.51 4.01 3.86 1neeA12 ARG 76 H 0.06 -0.07 -0.11 -0.55 8.46 7.79 1neeA12 ARG 76 HA 0.10 0.18 0.66 -0.75 4.34 4.52 1neeA12 ARG 76 HB2 0.26 0.02 -0.08 -0.04 1.90 2.06 1neeA12 ARG 76 HB3 0.23 -0.03 0.21 -0.04 1.80 2.18 1neeA12 ARG 76 HG2 0.19 -0.09 -0.07 -0.04 1.67 1.66 1neeA12 ARG 76 HG3 0.50 -0.00 -0.00 -0.04 1.67 2.12 1neeA12 ARG 76 HD2 0.18 -0.08 0.03 -0.04 3.22 3.31 1neeA12 ARG 76 HD3 0.13 0.09 0.02 -0.04 3.22 3.43 1neeA12 ALA 77 H 0.11 0.22 0.15 -0.55 8.40 8.34 1neeA12 ALA 77 HA -0.12 0.13 0.85 -0.75 4.34 4.45 1neeA12 ALA 77 HB3 -0.08 0.08 0.17 -0.04 1.41 1.54 1neeA12 ILE 78 H -0.24 0.51 0.12 -0.55 8.25 8.10 1neeA12 ILE 78 HA -0.28 0.14 0.94 -0.75 4.18 4.23 1neeA12 ILE 78 HB -0.32 -0.07 0.14 -0.04 1.89 1.60 1neeA12 ILE 78 HG12 -2.35 -0.06 -0.13 -0.04 1.49 -1.10 1neeA12 ILE 78 HG13 -1.13 -0.05 -0.37 -0.04 1.21 -0.38 1neeA12 ILE 78 HG23 -0.21 -0.00 -0.16 -0.04 0.93 0.52 1neeA12 ILE 78 HD13 -0.54 -0.04 -0.27 -0.04 0.88 -0.00 1neeA12 LEU 79 H -0.06 0.40 0.26 -0.55 8.37 8.42 1neeA12 LEU 79 HA -0.07 0.35 0.93 -0.75 4.35 4.81 1neeA12 LEU 79 HB2 -0.05 -0.19 0.30 -0.04 1.64 1.65 1neeA12 LEU 79 HB3 -0.06 0.07 0.02 -0.04 1.64 1.63 1neeA12 LEU 79 HG 0.01 -0.08 0.04 -0.04 1.64 1.57 1neeA12 LEU 79 HD13 -0.04 -0.03 0.00 -0.04 0.93 0.82 1neeA12 LEU 79 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1neeA12 GLN 80 H -0.04 0.16 0.30 -0.55 8.47 8.35 1neeA12 GLN 80 HA 0.00 0.04 1.02 -0.75 4.36 4.66 1neeA12 GLN 80 HB2 -0.02 0.05 -0.13 -0.04 2.15 2.00 1neeA12 GLN 80 HB3 -0.02 -0.07 0.01 -0.04 2.02 1.89 1neeA12 GLN 80 HG2 0.01 0.06 0.18 -0.04 2.40 2.60 1neeA12 GLN 80 HG3 0.00 0.02 0.05 -0.04 2.39 2.42 1neeA12 GLN 80 HE21 0.01 0.02 -0.04 -0.04 6.97 6.91 1neeA12 GLN 80 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 1neeA12 GLY 81 H 0.02 0.61 0.24 -0.55 8.43 8.76 1neeA12 GLY 81 HA2 -0.00 0.11 0.29 -0.51 4.01 3.89 1neeA12 GLY 81 HA3 -0.02 0.04 0.79 -0.51 4.01 4.31 1neeA12 LYS 82 H 0.06 0.12 0.03 -0.55 8.42 8.07 1neeA12 LYS 82 HA 0.22 0.18 0.55 -0.75 4.32 4.53 1neeA12 LYS 82 HB2 0.07 0.12 -0.33 -0.04 1.87 1.69 1neeA12 LYS 82 HB3 0.12 -0.01 -0.08 -0.04 1.79 1.79 1neeA12 LYS 82 HG2 -0.00 -0.04 0.11 -0.04 1.46 1.49 1neeA12 LYS 82 HG3 0.20 -0.02 0.11 -0.04 1.46 1.72 1neeA12 LYS 82 HD2 -0.01 0.07 -0.00 -0.04 1.69 1.71 1neeA12 LYS 82 HD3 -0.07 0.00 0.03 -0.04 1.68 1.60 1neeA12 LYS 82 HE2 0.07 -0.03 0.06 -0.04 2.99 3.05 1neeA12 LYS 82 HE3 0.04 0.06 0.01 -0.04 2.99 3.06 1neeA12 PHE 83 H 0.28 0.16 -0.14 -0.55 8.34 8.08 1neeA12 PHE 83 HA 0.23 0.19 0.86 -0.75 4.62 5.15 1neeA12 PHE 83 HB2 0.09 0.04 0.07 -0.04 3.15 3.30 1neeA12 PHE 83 HB3 0.10 -0.05 0.21 -0.04 3.06 3.28 1neeA12 PHE 83 HD2 0.12 0.07 -0.13 -0.04 7.28 7.31 1neeA12 PHE 83 HE2 0.09 0.12 -0.04 -0.04 7.38 7.51 1neeA12 PHE 83 HZ 0.19 0.10 -0.38 -0.04 7.32 7.19 1neeA12 THR 84 H 0.25 0.31 -0.64 -0.55 8.28 7.65 1neeA12 THR 84 HA -0.08 0.08 0.35 -0.75 4.39 3.99 1neeA12 THR 84 HB -0.19 -0.00 -0.03 -0.04 4.32 4.06 1neeA12 THR 84 HG23 0.08 0.01 -0.28 -0.04 1.22 0.99 1neeA12 HIS 85 H -0.03 0.40 0.02 -0.55 8.41 8.25 1neeA12 HIS 85 HA -0.19 -0.14 0.25 -0.75 4.63 3.80 1neeA12 HIS 85 HB2 -0.30 -0.03 -0.50 -0.04 3.26 2.39 1neeA12 HIS 85 HB3 -0.27 0.12 0.21 -0.04 3.20 3.22 1neeA12 HIS 85 HD2 -0.24 -0.25 0.04 -0.04 6.97 6.48 1neeA12 HIS 85 HE1 -1.05 0.03 0.01 -0.04 7.75 6.70 1neeA12 PHE 86 H -0.06 -0.09 -0.62 -0.55 8.34 7.01 1neeA12 PHE 86 HA -0.04 0.33 0.69 -0.75 4.62 4.86 1neeA12 PHE 86 HB2 -0.04 -0.14 0.11 -0.04 3.15 3.04 1neeA12 PHE 86 HB3 -0.03 0.12 0.04 -0.04 3.06 3.14 1neeA12 PHE 86 HD2 0.04 0.08 -0.09 -0.04 7.28 7.27 1neeA12 PHE 86 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 1neeA12 PHE 86 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1neeA12 LEU 87 H -0.13 0.14 0.10 -0.55 8.37 7.93 1neeA12 LEU 87 HA 0.01 0.21 0.47 -0.75 4.35 4.28 1neeA12 LEU 87 HB2 -0.81 -0.07 0.06 -0.04 1.64 0.78 1neeA12 LEU 87 HB3 0.18 0.12 0.05 -0.04 1.64 1.94 1neeA12 LEU 87 HG -0.01 0.05 0.00 -0.04 1.64 1.64 1neeA12 LEU 87 HD13 0.02 -0.03 0.07 -0.04 0.93 0.95 1neeA12 LEU 87 HD23 -0.17 0.04 0.01 -0.04 0.89 0.73 1neeA12 ILE 88 H -0.40 -0.07 -0.16 -0.55 8.25 7.07 1neeA12 ILE 88 HA -0.05 0.27 0.48 -0.75 4.18 4.12 1neeA12 ILE 88 HB -0.01 -0.19 0.10 -0.04 1.89 1.75 1neeA12 ILE 88 HG12 -0.15 0.15 -0.02 -0.04 1.49 1.43 1neeA12 ILE 88 HG13 -0.50 -0.12 0.08 -0.04 1.21 0.62 1neeA12 ILE 88 HG23 0.11 0.00 -0.03 -0.04 0.93 0.97 1neeA12 ILE 88 HD13 0.33 0.02 0.00 -0.04 0.88 1.19 1neeA12 ASN 89 H -0.07 -0.06 -0.27 -0.55 8.53 7.58 1neeA12 ASN 89 HA -0.09 0.02 0.31 -0.75 4.76 4.24 1neeA12 ASN 89 HB2 -0.48 -0.24 0.07 -0.04 2.88 2.18 1neeA12 ASN 89 HB3 -0.26 0.34 -0.10 -0.04 2.79 2.73 1neeA12 ASN 89 HD21 -0.50 0.17 0.03 -0.04 7.03 6.69 1neeA12 ASN 89 HD22 -0.54 0.00 -0.01 -0.04 7.74 7.15 1neeA12 GLU 90 H -0.05 0.32 -0.50 -0.55 8.60 7.82 1neeA12 GLU 90 HA -0.03 0.05 0.37 -0.75 4.29 3.93 1neeA12 GLU 90 HB2 0.00 -0.00 0.01 -0.04 2.09 2.06 1neeA12 GLU 90 HB3 0.01 0.06 0.09 -0.04 1.99 2.11 1neeA12 GLU 90 HG2 0.03 0.03 0.08 -0.04 2.34 2.45 1neeA12 GLU 90 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1neeA12 ARG 91 H -0.01 0.30 -0.31 -0.55 8.46 7.89 1neeA12 ARG 91 HA -0.03 0.08 0.51 -0.75 4.34 4.14 1neeA12 ARG 91 HB2 0.00 0.26 0.32 -0.04 1.90 2.44 1neeA12 ARG 91 HB3 0.02 -0.02 0.08 -0.04 1.80 1.84 1neeA12 ARG 91 HG2 -0.04 -0.09 0.06 -0.04 1.67 1.56 1neeA12 ARG 91 HG3 -0.09 0.03 0.13 -0.04 1.67 1.71 1neeA12 ARG 91 HD2 -0.05 0.23 0.03 -0.04 3.22 3.39 1neeA12 ARG 91 HD3 0.00 -0.02 0.04 -0.04 3.22 3.19 1neeA12 ILE 92 H 0.03 0.72 0.00 -0.55 8.25 8.45 1neeA12 ILE 92 HA 0.10 0.03 0.22 -0.75 4.18 3.78 1neeA12 ILE 92 HB 0.09 -0.01 0.08 -0.04 1.89 2.00 1neeA12 ILE 92 HG12 0.06 0.55 0.02 -0.04 1.49 2.08 1neeA12 ILE 92 HG13 0.14 -0.20 -0.07 -0.04 1.21 1.03 1neeA12 ILE 92 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.84 1neeA12 ILE 92 HD13 0.09 -0.01 0.05 -0.04 0.88 0.97 1neeA12 GLU 93 H 0.03 0.57 -0.13 -0.55 8.60 8.53 1neeA12 GLU 93 HA 0.04 -0.06 0.33 -0.75 4.29 3.84 1neeA12 GLU 93 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 1neeA12 GLU 93 HB3 -0.00 0.13 0.02 -0.04 1.99 2.10 1neeA12 GLU 93 HG2 0.01 0.03 -0.07 -0.04 2.34 2.27 1neeA12 GLU 93 HG3 0.02 -0.07 0.07 -0.04 2.34 2.32 1neeA12 ASP 94 H 0.00 0.28 -0.66 -0.55 8.40 7.48 1neeA12 ASP 94 HA -0.03 -0.02 0.30 -0.75 4.63 4.12 1neeA12 ASP 94 HB2 -0.06 0.28 0.25 -0.04 2.71 3.14 1neeA12 ASP 94 HB3 -0.19 0.05 0.01 -0.04 2.70 2.52 1neeA12 TYR 95 H 0.08 0.45 -0.24 -0.55 8.29 8.04 1neeA12 TYR 95 HA 0.01 0.08 0.62 -0.75 4.56 4.51 1neeA12 TYR 95 HB2 -0.00 0.16 0.17 -0.04 3.06 3.34 1neeA12 TYR 95 HB3 -0.00 -0.07 -0.01 -0.04 2.98 2.86 1neeA12 TYR 95 HD2 -0.01 0.16 0.05 -0.04 7.15 7.31 1neeA12 TYR 95 HE2 -0.03 -0.02 -0.06 -0.04 6.85 6.71 1neeA12 VAL 96 H 0.14 0.64 0.15 -0.55 8.24 8.62 1neeA12 VAL 96 HA 0.06 0.03 0.39 -0.75 4.13 3.85 1neeA12 VAL 96 HB 0.01 -0.02 0.02 -0.04 2.12 2.08 1neeA12 VAL 96 HG13 0.03 -0.02 0.01 -0.04 0.97 0.94 1neeA12 VAL 96 HG23 0.03 -0.07 -0.16 -0.04 0.95 0.71 1neeA12 ASN 97 H 0.06 0.38 -0.30 -0.55 8.53 8.12 1neeA12 ASN 97 HA 0.06 0.12 0.92 -0.75 4.76 5.10 1neeA12 ASN 97 HB2 0.03 -0.00 0.15 -0.04 2.88 3.02 1neeA12 ASN 97 HB3 0.04 -0.08 0.27 -0.04 2.79 2.98 1neeA12 ASN 97 HD21 0.07 -0.14 0.11 -0.04 7.03 7.03 1neeA12 ASN 97 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1neeA12 LYS 98 H 0.09 0.46 -0.44 -0.55 8.42 7.98 1neeA12 LYS 98 HA 0.03 0.10 0.64 -0.75 4.32 4.33 1neeA12 LYS 98 HB2 0.02 -0.10 0.22 -0.04 1.87 1.97 1neeA12 LYS 98 HB3 0.07 0.31 0.29 -0.04 1.79 2.43 1neeA12 LYS 98 HG2 0.11 -0.11 -0.19 -0.04 1.46 1.23 1neeA12 LYS 98 HG3 0.08 -0.11 -0.06 -0.04 1.46 1.33 1neeA12 LYS 98 HD2 0.21 -0.03 0.08 -0.04 1.69 1.90 1neeA12 LYS 98 HD3 0.14 0.38 0.11 -0.04 1.68 2.27 1neeA12 LYS 98 HE2 0.10 -0.10 -0.07 -0.04 2.99 2.89 1neeA12 LYS 98 HE3 0.11 -0.01 -0.03 -0.04 2.99 3.02 1neeA12 PHE 99 H 0.18 0.14 -0.45 -0.55 8.34 7.65 1neeA12 PHE 99 HA -0.01 0.04 0.46 -0.75 4.62 4.36 1neeA12 PHE 99 HB2 -0.01 0.08 0.08 -0.04 3.15 3.26 1neeA12 PHE 99 HB3 -0.02 -0.04 0.08 -0.04 3.06 3.04 1neeA12 PHE 99 HD2 -0.02 -0.01 -0.07 -0.04 7.28 7.14 1neeA12 PHE 99 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.29 1neeA12 PHE 99 HZ -0.01 0.01 -0.03 -0.04 7.32 7.24 1neeA12 VAL 100 H 0.13 0.16 -0.06 -0.55 8.24 7.92 1neeA12 VAL 100 HA -0.29 0.17 0.63 -0.75 4.13 3.89 1neeA12 VAL 100 HB 0.07 -0.02 0.05 -0.04 2.12 2.18 1neeA12 VAL 100 HG13 0.04 0.00 0.03 -0.04 0.97 0.99 1neeA12 VAL 100 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 1neeA12 ILE 101 H -0.01 0.14 -0.14 -0.55 8.25 7.69 1neeA12 ILE 101 HA -0.00 0.11 0.54 -0.75 4.18 4.06 1neeA12 ILE 101 HB -0.00 0.01 0.19 -0.04 1.89 2.05 1neeA12 ILE 101 HG12 0.01 0.04 0.19 -0.04 1.49 1.70 1neeA12 ILE 101 HG13 0.01 0.06 -0.08 -0.04 1.21 1.16 1neeA12 ILE 101 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1neeA12 ILE 101 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 1neeA12 CYS 102 H -0.00 0.13 -0.01 -0.55 8.50 8.07 1neeA12 CYS 102 HA 0.03 0.19 0.59 -0.75 4.58 4.63 1neeA12 CYS 102 HB2 -0.02 0.00 0.15 -0.04 2.97 3.06 1neeA12 CYS 102 HB3 0.01 0.06 0.10 -0.04 2.97 3.10 1neeA12 HIS 103 H -0.07 -0.07 -0.96 -0.55 8.41 6.76 1neeA12 HIS 103 HA -0.22 0.08 0.27 -0.75 4.63 4.01 1neeA12 HIS 103 HB2 -0.08 0.21 -0.34 -0.04 3.26 3.01 1neeA12 HIS 103 HB3 -0.11 -0.09 0.20 -0.04 3.20 3.16 1neeA12 HIS 103 HD2 -0.06 0.20 -0.18 -0.04 6.97 6.88 1neeA12 HIS 103 HE1 -0.05 -0.07 -0.00 -0.04 7.75 7.58 1neeA12 GLU 104 H -0.22 0.32 0.17 -0.55 8.60 8.32 1neeA12 GLU 104 HA -0.01 -0.06 0.27 -0.75 4.29 3.74 1neeA12 GLU 104 HB2 -0.78 -0.00 -0.01 -0.04 2.09 1.25 1neeA12 GLU 104 HB3 -0.17 0.08 0.11 -0.04 1.99 1.97 1neeA12 GLU 104 HG2 0.10 -0.00 -0.08 -0.04 2.34 2.32 1neeA12 GLU 104 HG3 0.42 -0.03 0.01 -0.04 2.34 2.70 1neeA12 CYS 105 H 0.02 0.11 -0.21 -0.55 8.50 7.87 1neeA12 CYS 105 HA 0.01 0.11 0.36 -0.75 4.58 4.30 1neeA12 CYS 105 HB2 0.01 0.03 0.05 -0.04 2.97 3.02 1neeA12 CYS 105 HB3 0.03 -0.02 0.19 -0.04 2.97 3.12 1neeA12 ASN 106 H 0.01 0.79 0.08 -0.55 8.53 8.86 1neeA12 ASN 106 HA 0.03 0.06 0.42 -0.75 4.76 4.52 1neeA12 ASN 106 HB2 0.04 0.04 0.06 -0.04 2.88 2.98 1neeA12 ASN 106 HB3 0.02 -0.15 0.21 -0.04 2.79 2.83 1neeA12 ASN 106 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.98 1neeA12 ASN 106 HD22 0.05 -0.00 -0.04 -0.04 7.74 7.71 1neeA12 ARG 107 H 0.02 0.08 0.04 -0.55 8.46 8.04 1neeA12 ARG 107 HA 0.01 0.25 0.85 -0.75 4.34 4.71 1neeA12 ARG 107 HB2 0.01 -0.04 0.19 -0.04 1.90 2.02 1neeA12 ARG 107 HB3 0.01 0.04 0.13 -0.04 1.80 1.93 1neeA12 ARG 107 HG2 0.02 -0.02 -0.24 -0.04 1.67 1.38 1neeA12 ARG 107 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 1neeA12 ARG 107 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1neeA12 ARG 107 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 1neeA12 PRO 108 HA -0.00 0.02 0.34 -0.51 4.44 4.28 1neeA12 PRO 108 HB2 -0.01 -0.06 -0.07 -0.04 2.28 2.10 1neeA12 PRO 108 HB3 -0.01 0.01 0.04 -0.04 2.02 2.01 1neeA12 PRO 108 HG2 -0.00 0.05 -0.08 -0.04 2.03 1.96 1neeA12 PRO 108 HG3 -0.00 0.08 -0.07 -0.04 2.03 2.00 1neeA12 PRO 108 HD2 0.01 0.22 -0.10 -0.04 3.68 3.77 1neeA12 PRO 108 HD3 0.01 -0.07 -1.14 -0.04 3.65 2.41 1neeA12 ASP 109 H -0.01 0.11 0.12 -0.55 8.40 8.08 1neeA12 ASP 109 HA -0.00 0.22 0.64 -0.75 4.63 4.74 1neeA12 ASP 109 HB2 -0.01 -0.04 0.14 -0.04 2.71 2.77 1neeA12 ASP 109 HB3 -0.00 -0.01 0.23 -0.04 2.70 2.88 1neeA12 THR 110 H -0.01 0.14 -0.79 -0.55 8.28 7.08 1neeA12 THR 110 HA -0.01 0.22 0.83 -0.75 4.39 4.68 1neeA12 THR 110 HB -0.01 0.02 -0.16 -0.04 4.32 4.12 1neeA12 THR 110 HG23 -0.01 0.03 0.02 -0.04 1.22 1.22 1neeA12 ARG 111 H -0.01 0.11 0.06 -0.55 8.46 8.07 1neeA12 ARG 111 HA -0.00 0.16 0.66 -0.75 4.34 4.41 1neeA12 ARG 111 HB2 -0.00 -0.05 0.17 -0.04 1.90 1.98 1neeA12 ARG 111 HB3 -0.00 0.02 -0.01 -0.04 1.80 1.77 1neeA12 ARG 111 HG2 -0.00 0.05 -0.09 -0.04 1.67 1.59 1neeA12 ARG 111 HG3 -0.00 -0.01 0.01 -0.04 1.67 1.63 1neeA12 ARG 111 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 1neeA12 ARG 111 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1neeA12 ILE 112 H 0.00 0.30 0.20 -0.55 8.25 8.20 1neeA12 ILE 112 HA -0.00 0.20 0.94 -0.75 4.18 4.57 1neeA12 ILE 112 HB 0.01 0.02 0.07 -0.04 1.89 1.95 1neeA12 ILE 112 HG12 -0.00 0.04 -0.06 -0.04 1.49 1.42 1neeA12 ILE 112 HG13 -0.00 -0.12 -0.49 -0.04 1.21 0.55 1neeA12 ILE 112 HG23 0.01 0.07 -0.04 -0.04 0.93 0.93 1neeA12 ILE 112 HD13 0.00 0.03 -0.08 -0.04 0.88 0.79 1neeA12 ILE 113 H 0.00 0.16 0.26 -0.55 8.25 8.13 1neeA12 ILE 113 HA 0.01 0.18 0.88 -0.75 4.18 4.49 1neeA12 ILE 113 HB 0.01 -0.04 0.00 -0.04 1.89 1.82 1neeA12 ILE 113 HG12 0.00 0.02 -0.11 -0.04 1.49 1.36 1neeA12 ILE 113 HG13 0.00 0.15 -0.81 -0.04 1.21 0.51 1neeA12 ILE 113 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 1neeA12 ILE 113 HD13 0.00 0.00 -0.17 -0.04 0.88 0.67 1neeA12 ARG 114 H 0.01 0.21 0.18 -0.55 8.46 8.31 1neeA12 ARG 114 HA 0.02 0.39 1.18 -0.75 4.34 5.17 1neeA12 ARG 114 HB2 0.03 0.00 -0.01 -0.04 1.90 1.88 1neeA12 ARG 114 HB3 0.02 -0.08 0.15 -0.04 1.80 1.85 1neeA12 ARG 114 HG2 0.04 0.13 0.15 -0.04 1.67 1.94 1neeA12 ARG 114 HG3 0.05 0.05 0.02 -0.04 1.67 1.75 1neeA12 ARG 114 HD2 0.02 -0.30 -0.01 -0.04 3.22 2.89 1neeA12 ARG 114 HD3 0.05 -0.01 0.02 -0.04 3.22 3.24 1neeA12 GLU 115 H 0.02 0.49 0.17 -0.55 8.60 8.73 1neeA12 GLU 115 HA 0.02 0.12 1.02 -0.75 4.29 4.70 1neeA12 GLU 115 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 1neeA12 GLU 115 HB3 0.01 0.02 -0.10 -0.04 1.99 1.88 1neeA12 GLU 115 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 1neeA12 GLU 115 HG3 0.02 -0.05 0.07 -0.04 2.34 2.34 1neeA12 GLY 116 H 0.02 0.16 0.18 -0.55 8.43 8.25 1neeA12 GLY 116 HA2 0.03 0.06 0.30 -0.51 4.01 3.88 1neeA12 GLY 116 HA3 0.03 0.20 0.78 -0.51 4.01 4.50 1neeA12 ARG 117 H 0.01 0.00 -0.03 -0.55 8.46 7.89 1neeA12 ARG 117 HA 0.00 0.01 0.31 -0.75 4.34 3.91 1neeA12 ARG 117 HB2 0.01 -0.08 -0.35 -0.04 1.90 1.43 1neeA12 ARG 117 HB3 -0.00 0.11 0.24 -0.04 1.80 2.11 1neeA12 ARG 117 HG2 -0.01 0.03 0.01 -0.04 1.67 1.67 1neeA12 ARG 117 HG3 -0.00 0.01 0.03 -0.04 1.67 1.66 1neeA12 ARG 117 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1neeA12 ARG 117 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 1neeA12 ILE 118 H 0.01 0.03 -0.11 -0.55 8.25 7.63 1neeA12 ILE 118 HA 0.03 0.02 0.24 -0.75 4.18 3.72 1neeA12 ILE 118 HB -0.07 0.20 0.27 -0.04 1.89 2.24 1neeA12 ILE 118 HG12 -0.02 -0.00 -0.07 -0.04 1.49 1.36 1neeA12 ILE 118 HG13 -0.02 -0.14 -0.58 -0.04 1.21 0.43 1neeA12 ILE 118 HG23 -0.17 0.00 0.01 -0.04 0.93 0.73 1neeA12 ILE 118 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.75 1neeA12 SER 119 H 0.05 -0.05 -0.14 -0.55 8.46 7.77 1neeA12 SER 119 HA 0.07 0.13 0.76 -0.75 4.49 4.69 1neeA12 SER 119 HB2 0.02 -0.01 -0.12 -0.04 3.95 3.79 1neeA12 SER 119 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.82 1neeA12 LEU 120 H 0.03 0.14 0.25 -0.55 8.37 8.24 1neeA12 LEU 120 HA -0.01 0.26 1.03 -0.75 4.35 4.87 1neeA12 LEU 120 HB2 0.01 0.05 0.26 -0.04 1.64 1.91 1neeA12 LEU 120 HB3 0.00 0.33 0.20 -0.04 1.64 2.14 1neeA12 LEU 120 HG 0.01 -0.07 -0.10 -0.04 1.64 1.44 1neeA12 LEU 120 HD13 -0.06 0.09 -0.13 -0.04 0.93 0.80 1neeA12 LEU 120 HD23 -0.02 -0.06 -0.17 -0.04 0.89 0.60 1neeA12 LEU 121 H -0.01 0.81 0.30 -0.55 8.37 8.91 1neeA12 LEU 121 HA 0.01 0.37 0.75 -0.75 4.35 4.72 1neeA12 LEU 121 HB2 0.03 0.06 -0.16 -0.04 1.64 1.53 1neeA12 LEU 121 HB3 -0.00 -0.04 -0.17 -0.04 1.64 1.39 1neeA12 LEU 121 HG 0.01 0.07 -0.01 -0.04 1.64 1.67 1neeA12 LEU 121 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.78 1neeA12 LEU 121 HD23 -0.00 0.06 -0.25 -0.04 0.89 0.65 1neeA12 LYS 122 H -0.00 0.29 0.27 -0.55 8.42 8.42 1neeA12 LYS 122 HA -0.01 0.19 0.82 -0.75 4.32 4.56 1neeA12 LYS 122 HB2 -0.00 -0.04 0.20 -0.04 1.87 1.99 1neeA12 LYS 122 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 1neeA12 LYS 122 HG2 -0.00 0.04 0.05 -0.04 1.46 1.51 1neeA12 LYS 122 HG3 -0.00 -0.00 -0.22 -0.04 1.46 1.19 1neeA12 LYS 122 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 1neeA12 LYS 122 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1neeA12 LYS 122 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1neeA12 LYS 122 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 1neeA12 CYS 123 H -0.02 0.10 0.01 -0.55 8.50 8.04 1neeA12 CYS 123 HA -0.02 0.19 0.70 -0.75 4.58 4.70 1neeA12 CYS 123 HB2 -0.03 0.04 -0.49 -0.04 2.97 2.45 1neeA12 CYS 123 HB3 -0.02 0.05 -0.17 -0.04 2.97 2.79 1neeA12 GLU 124 H -0.01 0.15 -0.14 -0.55 8.60 8.05 1neeA12 GLU 124 HA -0.02 0.20 0.39 -0.75 4.29 4.11 1neeA12 GLU 124 HB2 -0.01 0.05 0.06 -0.04 2.09 2.15 1neeA12 GLU 124 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.04 1neeA12 GLU 124 HG2 -0.01 0.04 0.02 -0.04 2.34 2.36 1neeA12 GLU 124 HG3 -0.01 -0.05 -0.10 -0.04 2.34 2.13 1neeA12 ALA 125 H -0.02 -0.07 -0.68 -0.55 8.40 7.07 1neeA12 ALA 125 HA -0.03 0.09 0.44 -0.75 4.34 4.08 1neeA12 ALA 125 HB3 -0.02 -0.04 -0.01 -0.04 1.41 1.29 1neeA12 CYS 126 H -0.04 0.01 -0.12 -0.55 8.50 7.80 1neeA12 CYS 126 HA -0.12 0.08 0.47 -0.75 4.58 4.26 1neeA12 CYS 126 HB2 -0.09 0.10 0.10 -0.04 2.97 3.05 1neeA12 CYS 126 HB3 -0.05 -0.08 0.07 -0.04 2.97 2.86 1neeA12 GLY 127 H -0.06 0.66 -0.45 -0.55 8.43 8.03 1neeA12 GLY 127 HA2 -0.05 -0.05 0.29 -0.51 4.01 3.69 1neeA12 GLY 127 HA3 -0.04 0.10 0.82 -0.51 4.01 4.38 1neeA12 ALA 128 H -0.03 0.30 0.14 -0.55 8.40 8.27 1neeA12 ALA 128 HA -0.02 0.00 0.31 -0.75 4.34 3.88 1neeA12 ALA 128 HB3 -0.02 0.02 -0.07 -0.04 1.41 1.30 1neeA12 LYS 129 H -0.02 0.14 0.15 -0.55 8.42 8.14 1neeA12 LYS 129 HA -0.04 0.20 0.76 -0.75 4.32 4.48 1neeA12 LYS 129 HB2 -0.03 -0.07 -0.37 -0.04 1.87 1.36 1neeA12 LYS 129 HB3 -0.02 0.14 -0.12 -0.04 1.79 1.74 1neeA12 LYS 129 HG2 -0.04 -0.07 -0.34 -0.04 1.46 0.96 1neeA12 LYS 129 HG3 -0.07 -0.08 0.07 -0.04 1.46 1.34 1neeA12 LYS 129 HD2 -0.05 0.13 -0.05 -0.04 1.69 1.68 1neeA12 LYS 129 HD3 -0.07 -0.00 -0.11 -0.04 1.68 1.46 1neeA12 LYS 129 HE2 -0.15 0.02 -0.02 -0.04 2.99 2.80 1neeA12 LYS 129 HE3 -0.15 -0.03 0.02 -0.04 2.99 2.79 1neeA12 ALA 130 H -0.05 0.14 0.16 -0.55 8.40 8.10 1neeA12 ALA 130 HA -0.01 0.10 0.64 -0.75 4.34 4.31 1neeA12 ALA 130 HB3 -0.04 0.01 0.13 -0.04 1.41 1.47 1neeA12 PRO 131 HA -0.00 -0.00 0.26 -0.51 4.44 4.19 1neeA12 PRO 131 HB2 0.01 0.03 -0.04 -0.04 2.28 2.23 1neeA12 PRO 131 HB3 0.00 -0.03 0.03 -0.04 2.02 1.98 1neeA12 PRO 131 HG2 0.01 -0.01 0.18 -0.04 2.03 2.16 1neeA12 PRO 131 HG3 0.00 0.02 0.13 -0.04 2.03 2.14 1neeA12 PRO 131 HD2 0.00 0.07 0.34 -0.04 3.68 4.05 1neeA12 PRO 131 HD3 -0.01 0.51 0.48 -0.04 3.65 4.59 1neeA12 LEU 132 H 0.01 0.25 0.12 -0.55 8.37 8.21 1neeA12 LEU 132 HA 0.02 0.11 0.46 -0.75 4.35 4.19 1neeA12 LEU 132 HB2 0.03 0.06 0.14 -0.04 1.64 1.82 1neeA12 LEU 132 HB3 0.02 0.07 -0.00 -0.04 1.64 1.69 1neeA12 LEU 132 HG 0.02 -0.03 -0.11 -0.04 1.64 1.48 1neeA12 LEU 132 HD13 0.02 0.03 -0.07 -0.04 0.93 0.87 1neeA12 LEU 132 HD23 0.01 0.01 -0.30 -0.04 0.89 0.57 1neeA12 LYS 133 H 0.05 0.19 0.14 -0.55 8.42 8.25 1neeA12 LYS 133 HA 0.05 0.18 0.66 -0.75 4.32 4.46 1neeA12 LYS 133 HB2 0.08 0.02 -0.25 -0.04 1.87 1.68 1neeA12 LYS 133 HB3 0.12 0.01 -0.02 -0.04 1.79 1.87 1neeA12 LYS 133 HG2 0.14 0.00 0.04 -0.04 1.46 1.59 1neeA12 LYS 133 HG3 0.08 -0.07 0.14 -0.04 1.46 1.56 1neeA12 LYS 133 HD2 0.07 0.08 0.04 -0.04 1.69 1.83 1neeA12 LYS 133 HD3 0.08 0.02 -0.08 -0.04 1.68 1.66 1neeA12 LYS 133 HE2 0.22 0.01 -0.02 -0.04 2.99 3.16 1neeA12 LYS 133 HE3 0.13 -0.04 0.01 -0.04 2.99 3.04 1neeA12 ASN 134 H 0.07 0.07 0.06 -0.55 8.53 8.18 1neeA12 ASN 134 HA 0.04 -0.08 0.39 -0.75 4.76 4.36 1neeA12 ASN 134 HB2 0.05 -0.08 -0.34 -0.04 2.88 2.47 1neeA12 ASN 134 HB3 0.03 0.13 0.25 -0.04 2.79 3.16 1neeA12 ASN 134 HD21 0.02 0.04 -0.05 -0.04 7.03 6.99 1neeA12 ASN 134 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.66 1neeA12 VAL 135 H 0.03 0.04 0.02 -0.55 8.24 7.77 1neeA12 VAL 135 HA 0.02 0.04 0.17 -0.75 4.13 3.60 1neeA12 VAL 135 HB 0.02 0.31 0.23 -0.04 2.12 2.64 1neeA12 VAL 135 HG13 0.01 -0.01 0.02 -0.04 0.97 0.96 1neeA12 VAL 135 HG23 0.01 -0.04 -0.22 -0.04 0.95 0.67