============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 13 0.840 26.973 48.049 34.374 -99.200 -91.000 PHE 14 1.000 28.679 48.740 25.926 -99.200 -91.000 PHE 31 1.000 10.015 30.608 34.761 -99.200 -91.000 PHE 55 1.000 27.866 56.276 31.949 -99.200 -91.000 TRP 75 1.040 29.174 63.523 31.845 -99.200 -91.000 TRP6 75 1.020 29.130 62.143 29.927 -99.200 -91.000 PHE 81 1.000 23.433 58.067 32.828 -99.200 -91.000 HIS 89 0.900 21.179 49.226 39.809 -99.200 -91.000 PHE 107 1.000 12.705 35.333 34.103 -99.200 -91.000 HIS 122 0.900 20.125 51.542 26.086 -99.200 -91.000 TYR 125 0.840 19.914 60.905 29.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nbbB1 ALA 1 HA 0.01 -0.10 0.16 -0.75 4.34 3.65 1nbbB1 ALA 1 HB3 0.02 -0.04 0.04 -0.04 1.41 1.39 1nbbB1 ASP 2 H 0.00 -0.03 0.04 -0.55 8.40 7.86 1nbbB1 ASP 2 HA -0.01 0.16 0.46 -0.75 4.63 4.50 1nbbB1 ASP 2 HB2 -0.01 -0.23 0.24 -0.04 2.71 2.68 1nbbB1 ASP 2 HB3 -0.00 0.09 0.13 -0.04 2.70 2.87 1nbbB1 THR 3 H -0.01 -0.07 0.12 -0.55 8.28 7.78 1nbbB1 THR 3 HA -0.00 0.33 0.90 -0.75 4.39 4.87 1nbbB1 THR 3 HB -0.02 0.18 -0.21 -0.04 4.32 4.24 1nbbB1 THR 3 HG23 -0.01 -0.02 0.09 -0.04 1.22 1.24 1nbbB1 LYS 4 H -0.00 0.15 0.19 -0.55 8.42 8.20 1nbbB1 LYS 4 HA 0.00 0.15 0.31 -0.75 4.32 4.03 1nbbB1 LYS 4 HB2 0.00 0.07 0.15 -0.04 1.87 2.05 1nbbB1 LYS 4 HB3 -0.00 -0.05 0.14 -0.04 1.79 1.84 1nbbB1 LYS 4 HG2 -0.00 -0.00 -0.20 -0.04 1.46 1.21 1nbbB1 LYS 4 HG3 0.00 0.04 0.05 -0.04 1.46 1.52 1nbbB1 LYS 4 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1nbbB1 LYS 4 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.62 1nbbB1 LYS 4 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1nbbB1 LYS 4 HE3 0.00 0.03 -0.00 -0.04 2.99 2.97 1nbbB1 GLU 5 H -0.00 0.01 -0.15 -0.55 8.60 7.91 1nbbB1 GLU 5 HA -0.01 0.13 0.49 -0.75 4.29 4.15 1nbbB1 GLU 5 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 1nbbB1 GLU 5 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.94 1nbbB1 GLU 5 HG2 -0.01 0.04 -0.12 -0.04 2.34 2.21 1nbbB1 GLU 5 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 1nbbB1 VAL 6 H -0.01 0.12 -0.28 -0.55 8.24 7.52 1nbbB1 VAL 6 HA -0.02 0.08 0.48 -0.75 4.13 3.92 1nbbB1 VAL 6 HB -0.03 0.11 0.05 -0.04 2.12 2.21 1nbbB1 VAL 6 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 1nbbB1 VAL 6 HG23 0.00 0.03 -0.05 -0.04 0.95 0.90 1nbbB1 LEU 7 H -0.00 0.61 -0.07 -0.55 8.37 8.35 1nbbB1 LEU 7 HA 0.01 0.04 0.35 -0.75 4.35 4.00 1nbbB1 LEU 7 HB2 0.01 0.16 0.08 -0.04 1.64 1.85 1nbbB1 LEU 7 HB3 0.02 0.01 -0.00 -0.04 1.64 1.63 1nbbB1 LEU 7 HG 0.06 0.06 0.03 -0.04 1.64 1.76 1nbbB1 LEU 7 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 1nbbB1 LEU 7 HD23 0.03 -0.03 -0.12 -0.04 0.89 0.73 1nbbB1 GLU 8 H -0.01 0.38 -0.34 -0.55 8.60 8.08 1nbbB1 GLU 8 HA -0.03 0.03 0.44 -0.75 4.29 3.97 1nbbB1 GLU 8 HB2 -0.02 0.10 0.23 -0.04 2.09 2.36 1nbbB1 GLU 8 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.88 1nbbB1 GLU 8 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 1nbbB1 GLU 8 HG3 -0.01 0.07 0.08 -0.04 2.34 2.44 1nbbB1 ALA 9 H -0.03 0.40 -0.20 -0.55 8.40 8.02 1nbbB1 ALA 9 HA -0.04 0.01 0.46 -0.75 4.34 4.02 1nbbB1 ALA 9 HB3 -0.02 0.04 0.13 -0.04 1.41 1.51 1nbbB1 ARG 10 H -0.04 0.61 -0.01 -0.55 8.46 8.48 1nbbB1 ARG 10 HA 0.11 0.08 0.69 -0.75 4.34 4.47 1nbbB1 ARG 10 HB2 0.05 -0.08 0.15 -0.04 1.90 1.98 1nbbB1 ARG 10 HB3 -0.14 0.08 0.13 -0.04 1.80 1.83 1nbbB1 ARG 10 HG2 -0.02 0.11 0.12 -0.04 1.67 1.84 1nbbB1 ARG 10 HG3 0.15 -0.09 -0.05 -0.04 1.67 1.64 1nbbB1 ARG 10 HD2 -0.71 -0.09 0.03 -0.04 3.22 2.41 1nbbB1 ARG 10 HD3 -0.39 0.33 0.10 -0.04 3.22 3.22 1nbbB1 GLU 11 H -0.14 0.38 -0.36 -0.55 8.60 7.94 1nbbB1 GLU 11 HA -1.74 0.01 0.48 -0.75 4.29 2.29 1nbbB1 GLU 11 HB2 -0.11 0.12 0.17 -0.04 2.09 2.24 1nbbB1 GLU 11 HB3 -0.18 0.13 0.21 -0.04 1.99 2.11 1nbbB1 GLU 11 HG2 -0.23 -0.02 -0.13 -0.04 2.34 1.91 1nbbB1 GLU 11 HG3 -0.37 -0.07 0.06 -0.04 2.34 1.91 1nbbB1 ALA 12 H -0.16 0.54 -0.04 -0.55 8.40 8.19 1nbbB1 ALA 12 HA -0.13 -0.00 0.37 -0.75 4.34 3.83 1nbbB1 ALA 12 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 1nbbB1 TYR 13 H -0.00 0.30 -0.51 -0.55 8.29 7.53 1nbbB1 TYR 13 HA -0.02 0.05 0.51 -0.75 4.56 4.35 1nbbB1 TYR 13 HB2 -0.02 0.16 0.16 -0.04 3.06 3.31 1nbbB1 TYR 13 HB3 0.02 0.06 0.24 -0.04 2.98 3.26 1nbbB1 TYR 13 HD2 0.06 -0.05 0.01 -0.04 7.15 7.13 1nbbB1 TYR 13 HE2 0.08 -0.07 -0.14 -0.04 6.85 6.68 1nbbB1 PHE 14 H -0.05 0.77 0.11 -0.55 8.34 8.62 1nbbB1 PHE 14 HA -0.06 -0.03 0.32 -0.75 4.62 4.10 1nbbB1 PHE 14 HB2 0.03 -0.06 0.11 -0.04 3.15 3.18 1nbbB1 PHE 14 HB3 0.00 0.03 0.15 -0.04 3.06 3.20 1nbbB1 PHE 14 HD2 0.05 -0.02 -0.26 -0.04 7.28 7.01 1nbbB1 PHE 14 HE2 0.04 -0.03 -0.03 -0.04 7.38 7.32 1nbbB1 PHE 14 HZ 0.03 -0.00 0.02 -0.04 7.32 7.33 1nbbB1 LYS 15 H -0.28 0.65 -0.29 -0.55 8.42 7.94 1nbbB1 LYS 15 HA 0.22 -0.01 0.44 -0.75 4.32 4.21 1nbbB1 LYS 15 HB2 -0.09 0.11 0.08 -0.04 1.87 1.93 1nbbB1 LYS 15 HB3 0.02 -0.07 0.00 -0.04 1.79 1.71 1nbbB1 LYS 15 HG2 0.16 -0.07 0.03 -0.04 1.46 1.53 1nbbB1 LYS 15 HG3 -0.29 0.15 0.06 -0.04 1.46 1.33 1nbbB1 LYS 15 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 1nbbB1 LYS 15 HD3 -0.09 0.01 -0.11 -0.04 1.68 1.45 1nbbB1 LYS 15 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 1nbbB1 LYS 15 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1nbbB1 SER 16 H 0.07 0.49 -0.26 -0.55 8.46 8.20 1nbbB1 SER 16 HA 0.05 -0.00 0.48 -0.75 4.49 4.27 1nbbB1 SER 16 HB2 0.15 0.30 0.33 -0.04 3.95 4.69 1nbbB1 SER 16 HB3 0.10 -0.10 0.00 -0.04 3.93 3.89 1nbbB1 LEU 17 H 0.14 0.49 -0.04 -0.55 8.37 8.41 1nbbB1 LEU 17 HA 0.08 0.02 0.44 -0.75 4.35 4.14 1nbbB1 LEU 17 HB2 0.08 0.10 0.13 -0.04 1.64 1.91 1nbbB1 LEU 17 HB3 0.05 -0.05 -0.05 -0.04 1.64 1.55 1nbbB1 LEU 17 HG 0.13 0.07 -0.03 -0.04 1.64 1.77 1nbbB1 LEU 17 HD13 -0.13 -0.00 -0.05 -0.04 0.93 0.70 1nbbB1 LEU 17 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 1nbbB1 GLY 18 H 0.12 0.67 -0.09 -0.55 8.43 8.59 1nbbB1 GLY 18 HA2 0.06 -0.01 0.38 -0.51 4.01 3.93 1nbbB1 GLY 18 HA3 0.09 0.09 0.31 -0.51 4.01 3.99 1nbbB1 GLY 19 H 0.07 0.53 -0.21 -0.55 8.43 8.27 1nbbB1 GLY 19 HA2 0.04 -0.02 0.43 -0.51 4.01 3.96 1nbbB1 GLY 19 HA3 0.04 0.10 0.31 -0.51 4.01 3.96 1nbbB1 SER 20 H 0.05 0.42 -0.33 -0.55 8.46 8.05 1nbbB1 SER 20 HA 0.04 0.00 0.42 -0.75 4.49 4.20 1nbbB1 SER 20 HB2 0.05 0.15 0.14 -0.04 3.95 4.25 1nbbB1 SER 20 HB3 0.05 0.05 0.22 -0.04 3.93 4.20 1nbbB1 MET 21 H 0.04 0.71 0.08 -0.55 8.47 8.75 1nbbB1 MET 21 HA 0.02 -0.03 0.35 -0.75 4.52 4.11 1nbbB1 MET 21 HB2 0.03 0.16 0.19 -0.04 2.15 2.50 1nbbB1 MET 21 HB3 0.02 -0.03 -0.03 -0.04 2.03 1.94 1nbbB1 MET 21 HG2 0.02 0.03 0.04 -0.04 2.63 2.67 1nbbB1 MET 21 HG3 0.02 -0.01 -0.01 -0.04 2.56 2.52 1nbbB1 MET 21 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 1nbbB1 LYS 22 H 0.03 0.62 -0.25 -0.55 8.42 8.27 1nbbB1 LYS 22 HA 0.03 -0.03 0.36 -0.75 4.32 3.93 1nbbB1 LYS 22 HB2 0.03 0.21 0.16 -0.04 1.87 2.23 1nbbB1 LYS 22 HB3 0.03 0.10 0.13 -0.04 1.79 2.02 1nbbB1 LYS 22 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 1nbbB1 LYS 22 HG3 0.02 -0.06 -0.00 -0.04 1.46 1.38 1nbbB1 LYS 22 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1nbbB1 LYS 22 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1nbbB1 LYS 22 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 1nbbB1 LYS 22 HE3 0.03 0.17 -0.01 -0.04 2.99 3.14 1nbbB1 ALA 23 H 0.04 0.64 -0.04 -0.55 8.40 8.49 1nbbB1 ALA 23 HA 0.03 -0.02 0.44 -0.75 4.34 4.03 1nbbB1 ALA 23 HB3 0.03 0.01 0.15 -0.04 1.41 1.56 1nbbB1 MET 24 H 0.06 0.60 -0.31 -0.55 8.47 8.28 1nbbB1 MET 24 HA 0.18 0.01 0.61 -0.75 4.52 4.57 1nbbB1 MET 24 HB2 0.05 0.12 0.08 -0.04 2.15 2.36 1nbbB1 MET 24 HB3 0.05 -0.07 -0.01 -0.04 2.03 1.96 1nbbB1 MET 24 HG2 0.38 -0.07 -0.02 -0.04 2.63 2.88 1nbbB1 MET 24 HG3 0.13 0.05 -0.08 -0.04 2.56 2.62 1nbbB1 MET 24 HE3 0.01 0.01 -0.17 -0.04 2.10 1.91 1nbbB1 THR 25 H 0.05 0.61 -0.02 -0.55 8.28 8.37 1nbbB1 THR 25 HA 0.04 0.01 0.40 -0.75 4.39 4.09 1nbbB1 THR 25 HB 0.03 0.12 0.14 -0.04 4.32 4.56 1nbbB1 THR 25 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.12 1nbbB1 GLY 26 H 0.06 0.39 -0.24 -0.55 8.43 8.09 1nbbB1 GLY 26 HA2 0.05 0.05 0.41 -0.51 4.01 4.01 1nbbB1 GLY 26 HA3 0.04 0.08 0.25 -0.51 4.01 3.87 1nbbB1 VAL 27 H 0.10 0.37 -0.21 -0.55 8.24 7.95 1nbbB1 VAL 27 HA 0.02 0.06 0.29 -0.75 4.13 3.74 1nbbB1 VAL 27 HB 0.22 0.11 0.13 -0.04 2.12 2.54 1nbbB1 VAL 27 HG13 -0.28 -0.05 -0.10 -0.04 0.97 0.51 1nbbB1 VAL 27 HG23 -0.01 0.10 0.01 -0.04 0.95 1.01 1nbbB1 ALA 28 H 0.23 0.58 -0.33 -0.55 8.40 8.34 1nbbB1 ALA 28 HA 0.44 -0.06 0.26 -0.75 4.34 4.22 1nbbB1 ALA 28 HB3 0.15 0.03 0.07 -0.04 1.41 1.61 1nbbB1 LYS 29 H 0.10 0.34 -0.58 -0.55 8.42 7.73 1nbbB1 LYS 29 HA 0.07 0.06 0.65 -0.75 4.32 4.35 1nbbB1 LYS 29 HB2 0.05 0.14 0.09 -0.04 1.87 2.11 1nbbB1 LYS 29 HB3 0.04 -0.08 0.08 -0.04 1.79 1.79 1nbbB1 LYS 29 HG2 0.04 -0.06 -0.00 -0.04 1.46 1.39 1nbbB1 LYS 29 HG3 0.06 0.28 0.04 -0.04 1.46 1.80 1nbbB1 LYS 29 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1nbbB1 LYS 29 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.61 1nbbB1 LYS 29 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.90 1nbbB1 LYS 29 HE3 0.03 0.06 -0.15 -0.04 2.99 2.90 1nbbB1 ALA 30 H 0.09 0.44 -0.37 -0.55 8.40 8.01 1nbbB1 ALA 30 HA 0.07 0.07 0.58 -0.75 4.34 4.30 1nbbB1 ALA 30 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1nbbB1 PHE 31 H 0.21 0.11 -0.10 -0.55 8.34 8.02 1nbbB1 PHE 31 HA -0.04 0.13 0.38 -0.75 4.62 4.34 1nbbB1 PHE 31 HB2 0.03 0.11 0.07 -0.04 3.15 3.33 1nbbB1 PHE 31 HB3 -0.00 -0.06 0.10 -0.04 3.06 3.05 1nbbB1 PHE 31 HD2 -0.05 0.03 -0.20 -0.04 7.28 7.02 1nbbB1 PHE 31 HE2 -0.39 0.06 -0.20 -0.04 7.38 6.81 1nbbB1 PHE 31 HZ -0.15 0.01 -0.36 -0.04 7.32 6.78 1nbbB1 ASP 32 H -0.59 0.25 0.19 -0.55 8.40 7.70 1nbbB1 ASP 32 HA -0.16 0.16 0.84 -0.75 4.63 4.72 1nbbB1 ASP 32 HB2 -0.11 0.20 0.05 -0.04 2.71 2.80 1nbbB1 ASP 32 HB3 -0.21 -0.03 0.22 -0.04 2.70 2.65 1nbbB1 ALA 33 H -0.20 0.26 0.12 -0.55 8.40 8.03 1nbbB1 ALA 33 HA -0.58 0.09 0.42 -0.75 4.34 3.53 1nbbB1 ALA 33 HB3 0.00 0.06 0.14 -0.04 1.41 1.57 1nbbB1 GLU 34 H -0.16 0.09 -0.15 -0.55 8.60 7.83 1nbbB1 GLU 34 HA -0.10 0.14 0.41 -0.75 4.29 3.99 1nbbB1 GLU 34 HB2 -0.09 0.00 0.07 -0.04 2.09 2.04 1nbbB1 GLU 34 HB3 -0.06 0.05 0.06 -0.04 1.99 2.00 1nbbB1 GLU 34 HG2 -0.07 -0.05 0.08 -0.04 2.34 2.26 1nbbB1 GLU 34 HG3 -0.05 0.06 0.04 -0.04 2.34 2.35 1nbbB1 ALA 35 H -0.20 0.14 -0.12 -0.55 8.40 7.67 1nbbB1 ALA 35 HA -0.10 0.07 0.48 -0.75 4.34 4.04 1nbbB1 ALA 35 HB3 -0.13 0.04 0.11 -0.04 1.41 1.38 1nbbB1 ALA 36 H -0.41 0.46 -0.18 -0.55 8.40 7.72 1nbbB1 ALA 36 HA -0.36 0.04 0.41 -0.75 4.34 3.67 1nbbB1 ALA 36 HB3 -0.87 0.04 0.09 -0.04 1.41 0.63 1nbbB1 LYS 37 H -0.17 0.40 -0.27 -0.55 8.42 7.82 1nbbB1 LYS 37 HA -0.04 0.01 0.21 -0.75 4.32 3.75 1nbbB1 LYS 37 HB2 -0.07 0.12 0.17 -0.04 1.87 2.04 1nbbB1 LYS 37 HB3 -0.03 -0.05 -0.02 -0.04 1.79 1.65 1nbbB1 LYS 37 HG2 -0.02 -0.06 -0.09 -0.04 1.46 1.25 1nbbB1 LYS 37 HG3 -0.08 0.22 0.01 -0.04 1.46 1.57 1nbbB1 LYS 37 HD2 -0.05 -0.07 -0.02 -0.04 1.69 1.52 1nbbB1 LYS 37 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.58 1nbbB1 LYS 37 HE2 -0.01 0.09 0.05 -0.04 2.99 3.08 1nbbB1 LYS 37 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.87 1nbbB1 VAL 38 H -0.07 0.44 -0.09 -0.55 8.24 7.97 1nbbB1 VAL 38 HA -0.02 0.02 0.45 -0.75 4.13 3.82 1nbbB1 VAL 38 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 1nbbB1 VAL 38 HG13 -0.05 0.15 0.13 -0.04 0.97 1.17 1nbbB1 VAL 38 HG23 -0.04 0.08 0.12 -0.04 0.95 1.07 1nbbB1 GLU 39 H -0.03 0.67 -0.12 -0.55 8.60 8.57 1nbbB1 GLU 39 HA 0.02 0.00 0.30 -0.75 4.29 3.87 1nbbB1 GLU 39 HB2 0.06 0.10 0.10 -0.04 2.09 2.31 1nbbB1 GLU 39 HB3 0.08 -0.05 -0.03 -0.04 1.99 1.96 1nbbB1 GLU 39 HG2 -0.01 0.20 0.07 -0.04 2.34 2.55 1nbbB1 GLU 39 HG3 0.04 0.00 -0.11 -0.04 2.34 2.24 1nbbB1 ALA 40 H 0.03 0.56 -0.19 -0.55 8.40 8.26 1nbbB1 ALA 40 HA 0.08 -0.00 0.53 -0.75 4.34 4.20 1nbbB1 ALA 40 HB3 0.09 0.01 0.09 -0.04 1.41 1.56 1nbbB1 ALA 41 H 0.01 0.70 -0.06 -0.55 8.40 8.51 1nbbB1 ALA 41 HA 0.01 -0.01 0.42 -0.75 4.34 4.01 1nbbB1 ALA 41 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 1nbbB1 LYS 42 H 0.02 0.42 -0.26 -0.55 8.42 8.04 1nbbB1 LYS 42 HA 0.01 0.02 0.48 -0.75 4.32 4.08 1nbbB1 LYS 42 HB2 0.01 0.00 0.10 -0.04 1.87 1.95 1nbbB1 LYS 42 HB3 0.03 0.21 0.17 -0.04 1.79 2.16 1nbbB1 LYS 42 HG2 0.03 -0.02 -0.18 -0.04 1.46 1.25 1nbbB1 LYS 42 HG3 0.02 -0.04 0.03 -0.04 1.46 1.42 1nbbB1 LYS 42 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1nbbB1 LYS 42 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 1nbbB1 LYS 42 HE2 0.03 0.05 -0.03 -0.04 2.99 3.00 1nbbB1 LYS 42 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1nbbB1 LEU 43 H 0.04 0.50 -0.06 -0.55 8.37 8.30 1nbbB1 LEU 43 HA 0.03 -0.02 0.33 -0.75 4.35 3.93 1nbbB1 LEU 43 HB2 0.04 0.04 0.14 -0.04 1.64 1.82 1nbbB1 LEU 43 HB3 0.04 0.05 0.19 -0.04 1.64 1.88 1nbbB1 LEU 43 HG -0.00 -0.01 -0.09 -0.04 1.64 1.49 1nbbB1 LEU 43 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 1nbbB1 LEU 43 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 1nbbB1 GLU 44 H 0.02 0.74 -0.21 -0.55 8.60 8.61 1nbbB1 GLU 44 HA 0.01 -0.02 0.29 -0.75 4.29 3.82 1nbbB1 GLU 44 HB2 0.02 0.00 0.08 -0.04 2.09 2.16 1nbbB1 GLU 44 HB3 0.01 0.12 0.12 -0.04 1.99 2.20 1nbbB1 GLU 44 HG2 0.01 0.01 -0.24 -0.04 2.34 2.08 1nbbB1 GLU 44 HG3 0.02 -0.04 -0.01 -0.04 2.34 2.28 1nbbB1 LYS 45 H 0.01 0.42 -0.16 -0.55 8.42 8.14 1nbbB1 LYS 45 HA -0.00 0.02 0.44 -0.75 4.32 4.02 1nbbB1 LYS 45 HB2 -0.00 0.10 0.13 -0.04 1.87 2.06 1nbbB1 LYS 45 HB3 -0.01 -0.05 -0.00 -0.04 1.79 1.68 1nbbB1 LYS 45 HG2 0.00 0.25 0.12 -0.04 1.46 1.80 1nbbB1 LYS 45 HG3 -0.00 -0.06 0.03 -0.04 1.46 1.39 1nbbB1 LYS 45 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1nbbB1 LYS 45 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 1nbbB1 LYS 45 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 1nbbB1 LYS 45 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1nbbB1 ILE 46 H 0.01 0.54 -0.09 -0.55 8.25 8.16 1nbbB1 ILE 46 HA -0.04 -0.00 0.41 -0.75 4.18 3.79 1nbbB1 ILE 46 HB 0.06 0.10 0.14 -0.04 1.89 2.15 1nbbB1 ILE 46 HG12 0.05 -0.04 0.01 -0.04 1.49 1.47 1nbbB1 ILE 46 HG13 0.03 0.13 0.05 -0.04 1.21 1.37 1nbbB1 ILE 46 HG23 0.25 -0.03 -0.08 -0.04 0.93 1.03 1nbbB1 ILE 46 HD13 0.06 -0.04 -0.21 -0.04 0.88 0.65 1nbbB1 LEU 47 H -0.00 0.62 -0.17 -0.55 8.37 8.27 1nbbB1 LEU 47 HA -0.00 0.01 0.30 -0.75 4.35 3.90 1nbbB1 LEU 47 HB2 -0.06 0.12 0.08 -0.04 1.64 1.74 1nbbB1 LEU 47 HB3 -0.30 -0.08 0.13 -0.04 1.64 1.35 1nbbB1 LEU 47 HG -0.05 0.08 0.06 -0.04 1.64 1.68 1nbbB1 LEU 47 HD13 -0.12 -0.02 -0.00 -0.04 0.93 0.74 1nbbB1 LEU 47 HD23 -0.30 -0.02 -0.04 -0.04 0.89 0.49 1nbbB1 ALA 48 H -0.01 0.42 -0.67 -0.55 8.40 7.60 1nbbB1 ALA 48 HA 0.07 0.04 0.66 -0.75 4.34 4.36 1nbbB1 ALA 48 HB3 0.01 0.00 0.11 -0.04 1.41 1.48 1nbbB1 THR 49 H -0.07 0.46 -0.23 -0.55 8.28 7.89 1nbbB1 THR 49 HA -0.10 -0.01 0.58 -0.75 4.39 4.11 1nbbB1 THR 49 HB -0.66 0.14 0.15 -0.04 4.32 3.90 1nbbB1 THR 49 HG23 -0.48 -0.05 -0.18 -0.04 1.22 0.48 1nbbB1 ASP 50 H -0.03 0.14 0.13 -0.55 8.40 8.09 1nbbB1 ASP 50 HA 0.06 0.18 0.87 -0.75 4.63 4.99 1nbbB1 ASP 50 HB2 0.01 0.10 0.07 -0.04 2.71 2.85 1nbbB1 ASP 50 HB3 0.02 -0.02 0.13 -0.04 2.70 2.80 1nbbB1 VAL 51 H 0.17 0.23 0.10 -0.55 8.24 8.19 1nbbB1 VAL 51 HA 0.32 0.12 0.36 -0.75 4.13 4.17 1nbbB1 VAL 51 HB 0.46 0.01 0.03 -0.04 2.12 2.58 1nbbB1 VAL 51 HG13 0.42 0.03 -0.00 -0.04 0.97 1.37 1nbbB1 VAL 51 HG23 0.10 -0.00 -0.11 -0.04 0.95 0.90 1nbbB1 ALA 52 H 0.11 0.02 -0.28 -0.55 8.40 7.70 1nbbB1 ALA 52 HA 0.15 0.03 0.24 -0.75 4.34 4.02 1nbbB1 ALA 52 HB3 0.06 0.01 0.03 -0.04 1.41 1.47 1nbbB1 PRO 53 HA 0.09 0.11 0.45 -0.51 4.44 4.57 1nbbB1 PRO 53 HB2 0.03 0.04 -0.06 -0.04 2.28 2.26 1nbbB1 PRO 53 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 1nbbB1 PRO 53 HG2 0.03 0.04 0.02 -0.04 2.03 2.08 1nbbB1 PRO 53 HG3 0.04 0.01 -0.00 -0.04 2.03 2.04 1nbbB1 PRO 53 HD2 0.06 0.32 -0.10 -0.04 3.68 3.92 1nbbB1 PRO 53 HD3 0.06 -0.04 0.01 -0.04 3.65 3.64 1nbbB1 LEU 54 H 0.11 0.44 -0.62 -0.55 8.37 7.76 1nbbB1 LEU 54 HA -0.06 0.06 0.54 -0.75 4.35 4.14 1nbbB1 LEU 54 HB2 0.03 0.24 0.09 -0.04 1.64 1.96 1nbbB1 LEU 54 HB3 -0.35 -0.08 0.09 -0.04 1.64 1.25 1nbbB1 LEU 54 HG 0.04 0.03 -0.09 -0.04 1.64 1.57 1nbbB1 LEU 54 HD13 0.21 -0.03 -0.09 -0.04 0.93 0.98 1nbbB1 LEU 54 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 1nbbB1 PHE 55 H 0.20 0.28 -0.43 -0.55 8.34 7.83 1nbbB1 PHE 55 HA 0.29 0.18 0.80 -0.75 4.62 5.13 1nbbB1 PHE 55 HB2 -0.08 0.03 0.05 -0.04 3.15 3.11 1nbbB1 PHE 55 HB3 -0.40 -0.10 0.05 -0.04 3.06 2.57 1nbbB1 PHE 55 HD2 0.01 0.06 -0.09 -0.04 7.28 7.22 1nbbB1 PHE 55 HE2 0.14 -0.06 -0.03 -0.04 7.38 7.40 1nbbB1 PHE 55 HZ 0.19 -0.03 -0.03 -0.04 7.32 7.41 1nbbB1 PRO 56 HA 0.26 0.01 0.65 -0.51 4.44 4.84 1nbbB1 PRO 56 HB2 0.06 0.21 0.04 -0.04 2.28 2.55 1nbbB1 PRO 56 HB3 0.09 -0.01 0.09 -0.04 2.02 2.15 1nbbB1 PRO 56 HG2 0.07 0.04 -0.05 -0.04 2.03 2.05 1nbbB1 PRO 56 HG3 0.05 -0.02 -0.03 -0.04 2.03 1.98 1nbbB1 PRO 56 HD2 0.09 0.14 -0.26 -0.04 3.68 3.61 1nbbB1 PRO 56 HD3 0.08 0.33 -0.24 -0.04 3.65 3.78 1nbbB1 ALA 57 H 0.16 0.08 0.16 -0.55 8.40 8.25 1nbbB1 ALA 57 HA -0.91 -0.08 0.41 -0.75 4.34 3.00 1nbbB1 ALA 57 HB3 -0.08 0.01 0.13 -0.04 1.41 1.42 1nbbB1 GLY 58 H -0.86 0.00 0.18 -0.55 8.43 7.21 1nbbB1 GLY 58 HA2 -0.32 -0.07 0.34 -0.51 4.01 3.45 1nbbB1 GLY 58 HA3 -0.21 0.24 0.60 -0.51 4.01 4.13 1nbbB1 THR 59 H -0.72 0.14 -0.09 -0.55 8.28 7.06 1nbbB1 THR 59 HA -0.10 0.26 1.00 -0.75 4.39 4.79 1nbbB1 THR 59 HB 0.11 -0.08 0.17 -0.04 4.32 4.47 1nbbB1 THR 59 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.05 1nbbB1 SER 60 H -0.37 0.01 -0.18 -0.55 8.46 7.38 1nbbB1 SER 60 HA 0.24 0.34 0.61 -0.75 4.49 4.92 1nbbB1 SER 60 HB2 0.14 -0.00 0.05 -0.04 3.95 4.10 1nbbB1 SER 60 HB3 -0.16 0.04 -0.06 -0.04 3.93 3.71 1nbbB1 SER 61 H 0.13 0.59 0.09 -0.55 8.46 8.72 1nbbB1 SER 61 HA 0.05 0.16 0.19 -0.75 4.49 4.15 1nbbB1 SER 61 HB2 0.05 -0.02 0.10 -0.04 3.95 4.04 1nbbB1 SER 61 HB3 0.08 0.03 -0.16 -0.04 3.93 3.83 1nbbB1 THR 62 H 0.02 -0.08 -0.58 -0.55 8.28 7.10 1nbbB1 THR 62 HA 0.00 0.21 0.72 -0.75 4.39 4.57 1nbbB1 THR 62 HB -0.01 0.07 -0.04 -0.04 4.32 4.31 1nbbB1 THR 62 HG23 0.02 0.00 -0.05 -0.04 1.22 1.15 1nbbB1 ASP 63 H -0.06 0.07 -0.19 -0.55 8.40 7.68 1nbbB1 ASP 63 HA -0.05 0.10 0.59 -0.75 4.63 4.51 1nbbB1 ASP 63 HB2 -0.11 0.08 -0.03 -0.04 2.71 2.60 1nbbB1 ASP 63 HB3 -0.10 0.10 0.06 -0.04 2.70 2.72 1nbbB1 LEU 64 H -0.02 0.43 -0.19 -0.55 8.37 8.04 1nbbB1 LEU 64 HA -0.01 0.21 0.72 -0.75 4.35 4.51 1nbbB1 LEU 64 HB2 0.01 -0.00 -0.04 -0.04 1.64 1.57 1nbbB1 LEU 64 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 1nbbB1 LEU 64 HG -0.04 -0.06 -0.39 -0.04 1.64 1.11 1nbbB1 LEU 64 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1nbbB1 LEU 64 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1nbbB1 PRO 65 HA 0.01 0.18 0.48 -0.51 4.44 4.61 1nbbB1 PRO 65 HB2 0.00 -0.02 0.10 -0.04 2.28 2.32 1nbbB1 PRO 65 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 1nbbB1 PRO 65 HG2 -0.00 0.01 0.01 -0.04 2.03 2.00 1nbbB1 PRO 65 HG3 -0.00 0.10 -0.02 -0.04 2.03 2.06 1nbbB1 PRO 65 HD2 -0.00 0.07 0.02 -0.04 3.68 3.72 1nbbB1 PRO 65 HD3 -0.01 0.26 -0.85 -0.04 3.65 3.01 1nbbB1 GLY 66 H 0.02 0.18 0.26 -0.55 8.43 8.34 1nbbB1 GLY 66 HA2 0.02 -0.02 0.37 -0.51 4.01 3.87 1nbbB1 GLY 66 HA3 0.02 0.10 0.49 -0.51 4.01 4.11 1nbbB1 GLN 67 H 0.03 0.52 -0.32 -0.55 8.47 8.16 1nbbB1 GLN 67 HA 0.04 0.14 0.73 -0.75 4.36 4.52 1nbbB1 GLN 67 HB2 0.03 0.08 -0.08 -0.04 2.15 2.14 1nbbB1 GLN 67 HB3 0.03 -0.08 0.02 -0.04 2.02 1.95 1nbbB1 GLN 67 HG2 0.02 0.15 -0.38 -0.04 2.40 2.15 1nbbB1 GLN 67 HG3 0.01 -0.06 -0.13 -0.04 2.39 2.17 1nbbB1 GLN 67 HE21 0.02 -0.06 -0.08 -0.04 6.97 6.81 1nbbB1 GLN 67 HE22 0.02 0.08 -0.29 -0.04 7.69 7.46 1nbbB1 THR 68 H 0.05 0.19 0.05 -0.55 8.28 8.03 1nbbB1 THR 68 HA 0.11 0.14 0.51 -0.75 4.39 4.40 1nbbB1 THR 68 HB 0.11 0.17 -0.12 -0.04 4.32 4.44 1nbbB1 THR 68 HG23 0.09 0.06 -0.32 -0.04 1.22 1.00 1nbbB1 GLU 69 H 0.10 0.18 0.16 -0.55 8.60 8.49 1nbbB1 GLU 69 HA 0.05 0.17 0.84 -0.75 4.29 4.60 1nbbB1 GLU 69 HB2 -0.02 0.02 0.08 -0.04 2.09 2.14 1nbbB1 GLU 69 HB3 0.00 0.07 0.18 -0.04 1.99 2.20 1nbbB1 GLU 69 HG2 -0.00 -0.04 -0.14 -0.04 2.34 2.11 1nbbB1 GLU 69 HG3 0.00 -0.06 -0.25 -0.04 2.34 1.98 1nbbB1 ALA 70 H 0.18 0.05 0.04 -0.55 8.40 8.13 1nbbB1 ALA 70 HA 0.17 0.21 0.60 -0.75 4.34 4.57 1nbbB1 ALA 70 HB3 0.38 0.05 0.14 -0.04 1.41 1.93 1nbbB1 LYS 71 H 0.13 0.66 0.36 -0.55 8.42 9.01 1nbbB1 LYS 71 HA 0.15 0.02 0.58 -0.75 4.32 4.31 1nbbB1 LYS 71 HB2 0.16 0.09 0.11 -0.04 1.87 2.20 1nbbB1 LYS 71 HB3 0.13 -0.19 0.05 -0.04 1.79 1.73 1nbbB1 LYS 71 HG2 0.08 -0.05 -0.06 -0.04 1.46 1.39 1nbbB1 LYS 71 HG3 0.09 0.06 -0.38 -0.04 1.46 1.19 1nbbB1 LYS 71 HD2 0.05 0.24 -0.12 -0.04 1.69 1.82 1nbbB1 LYS 71 HD3 0.06 -0.10 -0.03 -0.04 1.68 1.57 1nbbB1 LYS 71 HE2 0.02 0.21 -0.35 -0.04 2.99 2.84 1nbbB1 LYS 71 HE3 0.01 0.03 -0.07 -0.04 2.99 2.91 1nbbB1 ALA 72 H 0.16 0.20 0.17 -0.55 8.40 8.39 1nbbB1 ALA 72 HA 0.52 0.06 0.35 -0.75 4.34 4.51 1nbbB1 ALA 72 HB3 0.10 0.02 0.09 -0.04 1.41 1.57 1nbbB1 ALA 73 H 0.17 0.07 -0.46 -0.55 8.40 7.63 1nbbB1 ALA 73 HA 0.13 0.08 0.36 -0.75 4.34 4.15 1nbbB1 ALA 73 HB3 0.18 0.05 0.04 -0.04 1.41 1.64 1nbbB1 ILE 74 H 0.00 0.42 -0.30 -0.55 8.25 7.82 1nbbB1 ILE 74 HA -0.84 0.05 0.25 -0.75 4.18 2.89 1nbbB1 ILE 74 HB -1.15 0.04 0.08 -0.04 1.89 0.82 1nbbB1 ILE 74 HG12 -1.17 -0.04 0.05 -0.04 1.49 0.30 1nbbB1 ILE 74 HG13 -0.29 0.00 0.16 -0.04 1.21 1.04 1nbbB1 ILE 74 HG23 -2.13 0.00 -0.18 -0.04 0.93 -1.42 1nbbB1 ILE 74 HD13 -0.72 0.02 0.05 -0.04 0.88 0.19 1nbbB1 TRP 75 H 0.26 0.21 -0.22 -0.55 7.97 7.68 1nbbB1 TRP 75 HA -0.11 0.06 0.35 -0.75 4.62 4.17 1nbbB1 TRP 75 HB2 -0.05 0.09 0.09 -0.04 3.23 3.32 1nbbB1 TRP 75 HB3 -0.04 0.00 0.13 -0.04 3.23 3.28 1nbbB1 TRP 75 HD1 -0.02 -0.00 0.02 -0.04 7.22 7.18 1nbbB1 TRP 75 HE1 0.04 0.38 -0.57 -0.04 10.20 10.00 1nbbB1 TRP 75 HE3 -0.06 0.01 0.03 -0.04 7.59 7.53 1nbbB1 TRP 75 HZ2 0.15 0.12 -0.25 -0.04 7.44 7.42 1nbbB1 TRP 75 HZ3 -0.01 0.03 -0.45 -0.04 7.13 6.66 1nbbB1 TRP 75 HH2 0.13 0.15 -0.29 -0.04 7.19 7.14 1nbbB1 ALA 76 H 0.07 0.39 -0.66 -0.55 8.40 7.66 1nbbB1 ALA 76 HA 0.07 0.11 0.76 -0.75 4.34 4.52 1nbbB1 ALA 76 HB3 0.08 0.01 0.09 -0.04 1.41 1.56 1nbbB1 ASN 77 H -0.07 0.50 -0.11 -0.55 8.53 8.31 1nbbB1 ASN 77 HA 0.02 0.12 0.78 -0.75 4.76 4.92 1nbbB1 ASN 77 HB2 0.09 0.05 0.08 -0.04 2.88 3.06 1nbbB1 ASN 77 HB3 0.12 -0.13 0.18 -0.04 2.79 2.93 1nbbB1 ASN 77 HD21 0.12 -0.05 -0.09 -0.04 7.03 6.97 1nbbB1 ASN 77 HD22 0.16 0.53 -0.04 -0.04 7.74 8.34 1nbbB1 MET 78 H -0.05 0.24 -0.12 -0.55 8.47 8.00 1nbbB1 MET 78 HA -0.19 0.12 0.33 -0.75 4.52 4.03 1nbbB1 MET 78 HB2 -0.06 0.12 0.10 -0.04 2.15 2.27 1nbbB1 MET 78 HB3 -0.03 -0.02 0.03 -0.04 2.03 1.97 1nbbB1 MET 78 HG2 -0.03 0.05 0.01 -0.04 2.63 2.62 1nbbB1 MET 78 HG3 -0.03 -0.06 -0.03 -0.04 2.56 2.39 1nbbB1 MET 78 HE3 -0.43 0.01 -0.05 -0.04 2.10 1.59 1nbbB1 ASP 79 H -0.01 0.15 -0.15 -0.55 8.40 7.84 1nbbB1 ASP 79 HA -0.02 0.12 0.62 -0.75 4.63 4.60 1nbbB1 ASP 79 HB2 -0.00 0.01 0.08 -0.04 2.71 2.76 1nbbB1 ASP 79 HB3 -0.01 0.03 -0.00 -0.04 2.70 2.68 1nbbB1 ASP 80 H 0.01 0.25 -0.12 -0.55 8.40 7.99 1nbbB1 ASP 80 HA 0.01 0.06 0.52 -0.75 4.63 4.47 1nbbB1 ASP 80 HB2 0.06 -0.03 0.10 -0.04 2.71 2.80 1nbbB1 ASP 80 HB3 0.13 0.17 0.11 -0.04 2.70 3.06 1nbbB1 PHE 81 H -0.02 0.43 -0.14 -0.55 8.34 8.05 1nbbB1 PHE 81 HA -0.31 0.07 0.45 -0.75 4.62 4.08 1nbbB1 PHE 81 HB2 -0.73 0.06 0.04 -0.04 3.15 2.48 1nbbB1 PHE 81 HB3 -0.40 0.13 0.13 -0.04 3.06 2.87 1nbbB1 PHE 81 HD2 -0.70 0.02 -0.06 -0.04 7.28 6.50 1nbbB1 PHE 81 HE2 -0.60 0.02 -0.08 -0.04 7.38 6.68 1nbbB1 PHE 81 HZ -1.27 0.01 -0.06 -0.04 7.32 5.96 1nbbB1 GLY 82 H -0.05 0.49 -0.14 -0.55 8.43 8.19 1nbbB1 GLY 82 HA2 -0.19 0.02 0.35 -0.51 4.01 3.69 1nbbB1 GLY 82 HA3 -0.07 0.08 0.32 -0.51 4.01 3.83 1nbbB1 ALA 83 H -0.07 0.54 -0.19 -0.55 8.40 8.14 1nbbB1 ALA 83 HA -0.06 -0.00 0.43 -0.75 4.34 3.95 1nbbB1 ALA 83 HB3 -0.03 0.03 0.14 -0.04 1.41 1.50 1nbbB1 LYS 84 H -0.12 0.61 -0.23 -0.55 8.42 8.14 1nbbB1 LYS 84 HA -0.08 -0.02 0.43 -0.75 4.32 3.89 1nbbB1 LYS 84 HB2 -0.18 0.13 0.18 -0.04 1.87 1.96 1nbbB1 LYS 84 HB3 -0.12 -0.03 0.05 -0.04 1.79 1.65 1nbbB1 LYS 84 HG2 -0.03 -0.08 0.01 -0.04 1.46 1.32 1nbbB1 LYS 84 HG3 0.01 0.16 0.10 -0.04 1.46 1.69 1nbbB1 LYS 84 HD2 0.26 -0.02 -0.04 -0.04 1.69 1.85 1nbbB1 LYS 84 HD3 0.02 -0.05 -0.23 -0.04 1.68 1.38 1nbbB1 LYS 84 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.95 1nbbB1 LYS 84 HE3 -0.02 -0.04 -0.09 -0.04 2.99 2.80 1nbbB1 GLY 85 H -0.27 0.39 -0.39 -0.55 8.43 7.62 1nbbB1 GLY 85 HA2 -0.15 0.04 0.50 -0.51 4.01 3.90 1nbbB1 GLY 85 HA3 -0.20 0.04 0.31 -0.51 4.01 3.65 1nbbB1 LYS 86 H -0.09 0.55 0.01 -0.55 8.42 8.33 1nbbB1 LYS 86 HA -0.04 0.04 0.57 -0.75 4.32 4.12 1nbbB1 LYS 86 HB2 -0.07 -0.03 0.12 -0.04 1.87 1.84 1nbbB1 LYS 86 HB3 -0.07 0.13 0.19 -0.04 1.79 1.99 1nbbB1 LYS 86 HG2 -0.02 -0.07 -0.29 -0.04 1.46 1.04 1nbbB1 LYS 86 HG3 -0.03 -0.03 -0.00 -0.04 1.46 1.35 1nbbB1 LYS 86 HD2 -0.04 -0.10 0.15 -0.04 1.69 1.65 1nbbB1 LYS 86 HD3 -0.04 0.29 0.24 -0.04 1.68 2.13 1nbbB1 LYS 86 HE2 -0.02 -0.05 -0.07 -0.04 2.99 2.81 1nbbB1 LYS 86 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1nbbB1 ALA 87 H -0.04 0.59 -0.11 -0.55 8.40 8.29 1nbbB1 ALA 87 HA -0.01 -0.01 0.39 -0.75 4.34 3.95 1nbbB1 ALA 87 HB3 -0.04 0.07 0.11 -0.04 1.41 1.51 1nbbB1 MET 88 H -0.02 0.39 -0.34 -0.55 8.47 7.95 1nbbB1 MET 88 HA -0.03 -0.01 0.40 -0.75 4.52 4.12 1nbbB1 MET 88 HB2 -0.07 0.02 0.05 -0.04 2.15 2.11 1nbbB1 MET 88 HB3 -0.01 0.18 0.13 -0.04 2.03 2.29 1nbbB1 MET 88 HG2 -0.10 -0.01 -0.39 -0.04 2.63 2.09 1nbbB1 MET 88 HG3 -0.06 -0.05 0.00 -0.04 2.56 2.41 1nbbB1 MET 88 HE3 -0.03 0.01 -0.03 -0.04 2.10 2.01 1nbbB1 HIS 89 H 0.20 0.40 -0.14 -0.55 8.41 8.32 1nbbB1 HIS 89 HA 0.01 0.05 0.55 -0.75 4.63 4.49 1nbbB1 HIS 89 HB2 -0.01 0.07 0.27 -0.04 3.26 3.55 1nbbB1 HIS 89 HB3 0.00 -0.04 0.02 -0.04 3.20 3.14 1nbbB1 HIS 89 HD2 0.02 -0.04 0.06 -0.04 6.97 6.96 1nbbB1 HIS 89 HE1 0.10 -0.08 0.05 -0.04 7.75 7.77 1nbbB1 GLU 90 H 0.08 0.70 -0.04 -0.55 8.60 8.79 1nbbB1 GLU 90 HA 0.04 -0.02 0.39 -0.75 4.29 3.94 1nbbB1 GLU 90 HB2 0.01 0.14 0.20 -0.04 2.09 2.40 1nbbB1 GLU 90 HB3 0.01 -0.07 0.06 -0.04 1.99 1.96 1nbbB1 GLU 90 HG2 0.02 -0.06 0.03 -0.04 2.34 2.29 1nbbB1 GLU 90 HG3 0.03 0.09 0.09 -0.04 2.34 2.51 1nbbB1 ALA 91 H -0.00 0.66 -0.12 -0.55 8.40 8.39 1nbbB1 ALA 91 HA -0.02 -0.04 0.29 -0.75 4.34 3.82 1nbbB1 ALA 91 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 1nbbB1 GLY 92 H -0.03 0.58 -0.29 -0.55 8.43 8.15 1nbbB1 GLY 92 HA2 -0.03 -0.04 0.48 -0.51 4.01 3.91 1nbbB1 GLY 92 HA3 -0.04 0.12 0.35 -0.51 4.01 3.93 1nbbB1 GLY 93 H 0.01 0.62 -0.02 -0.55 8.43 8.50 1nbbB1 GLY 93 HA2 0.02 -0.01 0.42 -0.51 4.01 3.93 1nbbB1 GLY 93 HA3 0.02 0.09 0.32 -0.51 4.01 3.94 1nbbB1 ALA 94 H 0.01 0.43 -0.34 -0.55 8.40 7.95 1nbbB1 ALA 94 HA 0.02 0.01 0.34 -0.75 4.34 3.95 1nbbB1 ALA 94 HB3 -0.00 0.05 0.10 -0.04 1.41 1.51 1nbbB1 VAL 95 H 0.00 0.41 -0.31 -0.55 8.24 7.79 1nbbB1 VAL 95 HA 0.01 0.01 0.40 -0.75 4.13 3.79 1nbbB1 VAL 95 HB -0.00 0.19 0.19 -0.04 2.12 2.46 1nbbB1 VAL 95 HG13 -0.13 -0.02 -0.07 -0.04 0.97 0.71 1nbbB1 VAL 95 HG23 -0.12 0.04 -0.09 -0.04 0.95 0.74 1nbbB1 ILE 96 H 0.06 0.56 -0.00 -0.55 8.25 8.32 1nbbB1 ILE 96 HA 0.11 -0.02 0.34 -0.75 4.18 3.87 1nbbB1 ILE 96 HB 0.04 0.07 0.14 -0.04 1.89 2.11 1nbbB1 ILE 96 HG12 0.05 -0.02 0.05 -0.04 1.49 1.52 1nbbB1 ILE 96 HG13 0.04 0.24 0.07 -0.04 1.21 1.52 1nbbB1 ILE 96 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.81 1nbbB1 ILE 96 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.74 1nbbB1 ALA 97 H 0.06 0.74 -0.16 -0.55 8.40 8.50 1nbbB1 ALA 97 HA 0.05 -0.01 0.37 -0.75 4.34 3.99 1nbbB1 ALA 97 HB3 0.04 0.02 0.06 -0.04 1.41 1.50 1nbbB1 ALA 98 H 0.12 0.47 -0.32 -0.55 8.40 8.12 1nbbB1 ALA 98 HA 0.10 -0.02 0.42 -0.75 4.34 4.08 1nbbB1 ALA 98 HB3 0.20 0.03 -0.02 -0.04 1.41 1.57 1nbbB1 ALA 99 H 0.29 0.69 -0.05 -0.55 8.40 8.78 1nbbB1 ALA 99 HA 0.12 -0.04 0.28 -0.75 4.34 3.95 1nbbB1 ALA 99 HB3 0.05 0.01 -0.06 -0.04 1.41 1.37 1nbbB1 ASN 100 H 0.08 0.51 -0.21 -0.55 8.53 8.36 1nbbB1 ASN 100 HA 0.02 0.05 0.47 -0.75 4.76 4.54 1nbbB1 ASN 100 HB2 0.04 0.11 0.11 -0.04 2.88 3.10 1nbbB1 ASN 100 HB3 0.03 -0.03 0.07 -0.04 2.79 2.81 1nbbB1 ASN 100 HD21 0.03 -0.07 -0.02 -0.04 7.03 6.93 1nbbB1 ASN 100 HD22 0.05 0.44 0.05 -0.04 7.74 8.23 1nbbB1 ALA 101 H 0.07 0.34 -0.42 -0.55 8.40 7.84 1nbbB1 ALA 101 HA 0.04 0.05 0.43 -0.75 4.34 4.10 1nbbB1 ALA 101 HB3 0.04 0.03 0.14 -0.04 1.41 1.57 1nbbB1 GLY 102 H 0.11 0.32 -0.58 -0.55 8.43 7.73 1nbbB1 GLY 102 HA2 0.23 0.01 0.28 -0.51 4.01 4.03 1nbbB1 GLY 102 HA3 0.11 0.03 0.35 -0.51 4.01 3.99 1nbbB1 ASP 103 H 0.07 0.37 -0.28 -0.55 8.40 8.01 1nbbB1 ASP 103 HA -0.13 0.11 0.67 -0.75 4.63 4.52 1nbbB1 ASP 103 HB2 -0.02 0.16 -0.03 -0.04 2.71 2.78 1nbbB1 ASP 103 HB3 -0.01 0.02 0.12 -0.04 2.70 2.78 1nbbB1 GLY 104 H -0.49 0.26 0.17 -0.55 8.43 7.82 1nbbB1 GLY 104 HA2 -2.00 0.09 0.27 -0.51 4.01 1.86 1nbbB1 GLY 104 HA3 -0.71 0.11 0.33 -0.51 4.01 3.23 1nbbB1 ALA 105 H -0.18 0.12 -0.01 -0.55 8.40 7.78 1nbbB1 ALA 105 HA -0.06 0.12 0.39 -0.75 4.34 4.03 1nbbB1 ALA 105 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 1nbbB1 ALA 106 H -0.06 0.07 -0.21 -0.55 8.40 7.66 1nbbB1 ALA 106 HA -0.01 0.03 0.38 -0.75 4.34 3.98 1nbbB1 ALA 106 HB3 0.01 0.05 0.05 -0.04 1.41 1.48 1nbbB1 PHE 107 H 0.07 0.52 -0.29 -0.55 8.34 8.09 1nbbB1 PHE 107 HA 0.05 -0.00 0.42 -0.75 4.62 4.32 1nbbB1 PHE 107 HB2 0.15 0.08 -0.03 -0.04 3.15 3.31 1nbbB1 PHE 107 HB3 0.03 0.13 0.10 -0.04 3.06 3.29 1nbbB1 PHE 107 HD2 0.21 0.02 -0.06 -0.04 7.28 7.41 1nbbB1 PHE 107 HE2 0.08 0.06 -0.05 -0.04 7.38 7.43 1nbbB1 PHE 107 HZ 0.04 0.00 -0.01 -0.04 7.32 7.31 1nbbB1 GLY 108 H 0.06 0.55 -0.07 -0.55 8.43 8.42 1nbbB1 GLY 108 HA2 -0.03 0.01 0.39 -0.51 4.01 3.87 1nbbB1 GLY 108 HA3 0.01 0.08 0.34 -0.51 4.01 3.93 1nbbB1 ALA 109 H -0.03 0.54 -0.01 -0.55 8.40 8.35 1nbbB1 ALA 109 HA -0.03 0.04 0.53 -0.75 4.34 4.12 1nbbB1 ALA 109 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 1nbbB1 ALA 110 H -0.06 0.68 -0.07 -0.55 8.40 8.41 1nbbB1 ALA 110 HA -0.05 -0.00 0.42 -0.75 4.34 3.95 1nbbB1 ALA 110 HB3 -0.07 0.02 -0.00 -0.04 1.41 1.32 1nbbB1 LEU 111 H -0.22 0.61 -0.13 -0.55 8.37 8.08 1nbbB1 LEU 111 HA -0.18 -0.02 0.36 -0.75 4.35 3.75 1nbbB1 LEU 111 HB2 -0.47 0.13 0.11 -0.04 1.64 1.36 1nbbB1 LEU 111 HB3 -0.17 0.10 0.10 -0.04 1.64 1.63 1nbbB1 LEU 111 HG -0.10 -0.05 -0.11 -0.04 1.64 1.34 1nbbB1 LEU 111 HD13 -0.18 -0.01 -0.01 -0.04 0.93 0.69 1nbbB1 LEU 111 HD23 -0.07 0.02 -0.19 -0.04 0.89 0.60 1nbbB1 GLN 112 H -0.08 0.47 -0.25 -0.55 8.47 8.06 1nbbB1 GLN 112 HA -0.04 -0.02 0.38 -0.75 4.36 3.93 1nbbB1 GLN 112 HB2 -0.04 0.23 0.24 -0.04 2.15 2.53 1nbbB1 GLN 112 HB3 -0.04 0.10 0.11 -0.04 2.02 2.15 1nbbB1 GLN 112 HG2 -0.02 -0.03 0.03 -0.04 2.40 2.34 1nbbB1 GLN 112 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.31 1nbbB1 GLN 112 HE21 -0.01 -0.00 0.00 -0.04 6.97 6.92 1nbbB1 GLN 112 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.63 1nbbB1 LYS 113 H -0.05 0.41 -0.33 -0.55 8.42 7.89 1nbbB1 LYS 113 HA -0.03 0.01 0.50 -0.75 4.32 4.04 1nbbB1 LYS 113 HB2 -0.04 0.16 0.21 -0.04 1.87 2.16 1nbbB1 LYS 113 HB3 -0.03 -0.07 0.03 -0.04 1.79 1.68 1nbbB1 LYS 113 HG2 -0.03 -0.06 0.01 -0.04 1.46 1.34 1nbbB1 LYS 113 HG3 -0.03 0.16 0.05 -0.04 1.46 1.59 1nbbB1 LYS 113 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1nbbB1 LYS 113 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 1nbbB1 LYS 113 HE2 -0.03 -0.01 -0.33 -0.04 2.99 2.58 1nbbB1 LYS 113 HE3 -0.04 0.01 -0.10 -0.04 2.99 2.82 1nbbB1 LEU 114 H -0.06 0.64 0.07 -0.55 8.37 8.47 1nbbB1 LEU 114 HA -0.04 -0.03 0.37 -0.75 4.35 3.89 1nbbB1 LEU 114 HB2 -0.06 0.07 0.01 -0.04 1.64 1.62 1nbbB1 LEU 114 HB3 -0.07 0.09 0.16 -0.04 1.64 1.78 1nbbB1 LEU 114 HG -0.04 -0.03 -0.18 -0.04 1.64 1.35 1nbbB1 LEU 114 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 1nbbB1 LEU 114 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.77 1nbbB1 GLY 115 H -0.05 0.73 -0.19 -0.55 8.43 8.37 1nbbB1 GLY 115 HA2 -0.02 -0.04 0.33 -0.51 4.01 3.77 1nbbB1 GLY 115 HA3 -0.02 0.09 0.30 -0.51 4.01 3.87 1nbbB1 GLY 116 H -0.03 0.44 -0.26 -0.55 8.43 8.04 1nbbB1 GLY 116 HA2 -0.02 -0.04 0.39 -0.51 4.01 3.84 1nbbB1 GLY 116 HA3 -0.03 0.07 0.34 -0.51 4.01 3.89 1nbbB1 THR 117 H -0.04 0.53 -0.15 -0.55 8.28 8.07 1nbbB1 THR 117 HA -0.06 -0.00 0.46 -0.75 4.39 4.03 1nbbB1 THR 117 HB -0.06 -0.02 0.04 -0.04 4.32 4.24 1nbbB1 THR 117 HG23 -0.04 0.06 -0.09 -0.04 1.22 1.11 1nbbB1 CYS 118 H -0.05 0.45 -0.26 -0.55 8.50 8.08 1nbbB1 CYS 118 HA -0.23 0.02 0.42 -0.75 4.58 4.04 1nbbB1 CYS 118 HB2 0.03 0.08 0.18 -0.04 2.97 3.22 1nbbB1 CYS 118 HB3 0.07 -0.07 0.05 -0.04 2.97 2.98 1nbbB1 LYS 119 H -0.01 0.45 0.01 -0.55 8.42 8.32 1nbbB1 LYS 119 HA 0.09 -0.01 0.35 -0.75 4.32 4.00 1nbbB1 LYS 119 HB2 0.02 0.03 0.13 -0.04 1.87 2.00 1nbbB1 LYS 119 HB3 -0.01 0.13 0.19 -0.04 1.79 2.06 1nbbB1 LYS 119 HG2 0.00 -0.04 -0.15 -0.04 1.46 1.23 1nbbB1 LYS 119 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 1nbbB1 LYS 119 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 1nbbB1 LYS 119 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 1nbbB1 LYS 119 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1nbbB1 LYS 119 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1nbbB1 ALA 120 H -0.05 0.75 -0.06 -0.55 8.40 8.49 1nbbB1 ALA 120 HA -0.04 -0.02 0.35 -0.75 4.34 3.88 1nbbB1 ALA 120 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 1nbbB1 CYS 121 H -0.13 0.43 -0.37 -0.55 8.50 7.88 1nbbB1 CYS 121 HA 0.03 0.05 0.62 -0.75 4.58 4.52 1nbbB1 CYS 121 HB2 -0.16 0.09 0.10 -0.04 2.97 2.96 1nbbB1 CYS 121 HB3 -0.31 0.09 0.12 -0.04 2.97 2.83 1nbbB1 HIS 122 H -0.21 0.60 0.10 -0.55 8.41 8.36 1nbbB1 HIS 122 HA 0.02 -0.05 0.40 -0.75 4.63 4.25 1nbbB1 HIS 122 HB2 -0.02 0.06 0.11 -0.04 3.26 3.37 1nbbB1 HIS 122 HB3 -0.02 -0.00 0.02 -0.04 3.20 3.15 1nbbB1 HIS 122 HD2 0.00 -0.05 -0.04 -0.04 6.97 6.84 1nbbB1 HIS 122 HE1 -0.03 -0.04 -0.03 -0.04 7.75 7.60 1nbbB1 ASP 123 H 0.01 0.57 -0.31 -0.55 8.40 8.13 1nbbB1 ASP 123 HA -0.01 0.03 0.29 -0.75 4.63 4.18 1nbbB1 ASP 123 HB2 -0.05 0.11 0.08 -0.04 2.71 2.81 1nbbB1 ASP 123 HB3 -0.05 -0.06 -0.02 -0.04 2.70 2.53 1nbbB1 ASP 124 H -0.19 0.27 -0.19 -0.55 8.40 7.74 1nbbB1 ASP 124 HA -0.25 0.12 0.68 -0.75 4.63 4.43 1nbbB1 ASP 124 HB2 -0.95 0.08 0.11 -0.04 2.71 1.91 1nbbB1 ASP 124 HB3 -0.94 -0.09 0.04 -0.04 2.70 1.67 1nbbB1 TYR 125 H -0.07 0.61 -0.02 -0.55 8.29 8.26 1nbbB1 TYR 125 HA 0.00 0.15 1.20 -0.75 4.56 5.16 1nbbB1 TYR 125 HB2 0.07 0.12 0.01 -0.04 3.06 3.22 1nbbB1 TYR 125 HB3 -0.09 -0.13 0.17 -0.04 2.98 2.89 1nbbB1 TYR 125 HD2 0.01 -0.02 -0.06 -0.04 7.15 7.03 1nbbB1 TYR 125 HE2 -0.01 0.01 -0.20 -0.04 6.85 6.62 1nbbB1 ARG 126 H 0.08 0.69 0.12 -0.55 8.46 8.80 1nbbB1 ARG 126 HA 0.10 0.13 0.84 -0.75 4.34 4.66 1nbbB1 ARG 126 HB2 0.07 -0.07 0.07 -0.04 1.90 1.92 1nbbB1 ARG 126 HB3 0.18 -0.08 -0.15 -0.04 1.80 1.70 1nbbB1 ARG 126 HG2 0.08 -0.11 0.03 -0.04 1.67 1.63 1nbbB1 ARG 126 HG3 0.00 0.10 -0.12 -0.04 1.67 1.61 1nbbB1 ARG 126 HD2 -0.11 0.28 -0.05 -0.04 3.22 3.30 1nbbB1 ARG 126 HD3 -0.09 -0.12 -0.00 -0.04 3.22 2.97 1nbbB1 GLU 127 H 0.04 0.35 0.25 -0.55 8.60 8.70 1nbbB1 GLU 127 HA 0.01 0.26 0.90 -0.75 4.29 4.70 1nbbB1 GLU 127 HB2 0.01 -0.05 0.19 -0.04 2.09 2.20 1nbbB1 GLU 127 HB3 0.03 -0.01 0.05 -0.04 1.99 2.01 1nbbB1 GLU 127 HG2 0.04 0.15 0.14 -0.04 2.34 2.64 1nbbB1 GLU 127 HG3 0.02 -0.02 -0.09 -0.04 2.34 2.21 1nbbB1 GLU 128 H -0.00 0.37 0.23 -0.55 8.60 8.64 1nbbB1 GLU 128 HA -0.02 0.01 0.32 -0.75 4.29 3.84 1nbbB1 GLU 128 HB2 -0.04 -0.05 0.05 -0.04 2.09 2.01 1nbbB1 GLU 128 HB3 -0.06 0.14 0.21 -0.04 1.99 2.24 1nbbB1 GLU 128 HG2 -0.03 -0.11 -0.40 -0.04 2.34 1.76 1nbbB1 GLU 128 HG3 -0.03 0.01 -0.17 -0.04 2.34 2.11 1nbbB1 ASP 129 H -0.01 0.11 0.04 -0.55 8.40 7.98 1nbbB1 ASP 129 HA -0.01 0.21 0.49 -0.75 4.63 4.57 1nbbB1 ASP 129 HB2 -0.00 0.02 -0.29 -0.04 2.71 2.40 1nbbB1 ASP 129 HB3 -0.00 0.01 0.01 -0.04 2.70 2.68