============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 12 0.900 5.446 -21.467 7.066 -99.200 -91.000 HIS 15 0.900 13.668 -23.010 2.413 -99.200 -91.000 TYR 18 0.840 20.337 -31.164 12.172 -99.200 -91.000 HIS 20 0.900 14.405 -29.975 14.897 -99.200 -91.000 PHE 28 1.000 13.337 -20.113 6.329 -99.200 -91.000 TRP 35 1.040 25.785 -2.456 -5.524 -99.200 -91.000 TRP6 35 1.020 25.596 -4.265 -4.024 -99.200 -91.000 TYR 51 0.840 15.835 -7.101 -11.202 -99.200 -91.000 TYR 53 0.840 8.762 -1.406 -6.355 -99.200 -91.000 HIS 82 0.900 14.606 -14.101 -10.749 -99.200 -91.000 HIS 90 0.900 27.046 -2.242 -12.647 -99.200 -91.000 HIS 97 0.900 18.449 -11.074 7.491 -99.200 -91.000 PHE 107 1.000 19.326 -16.862 17.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nbuG1 ALA 2 HA 0.42 -0.02 0.09 -0.75 4.34 4.08 1nbuG1 ALA 2 HB3 0.14 -0.02 0.00 -0.04 1.41 1.49 1nbuG1 ASP 3 H 0.13 0.07 0.10 -0.55 8.40 8.16 1nbuG1 ASP 3 HA 0.03 0.02 0.58 -0.75 4.63 4.51 1nbuG1 ASP 3 HB2 0.05 0.02 0.23 -0.04 2.71 2.97 1nbuG1 ASP 3 HB3 0.01 0.06 0.14 -0.04 2.70 2.86 1nbuG1 ARG 4 H -0.07 0.20 0.31 -0.55 8.46 8.34 1nbuG1 ARG 4 HA -0.22 0.17 0.77 -0.75 4.34 4.31 1nbuG1 ARG 4 HB2 -0.72 -0.05 -0.08 -0.04 1.90 1.00 1nbuG1 ARG 4 HB3 -0.81 0.08 -0.22 -0.04 1.80 0.80 1nbuG1 ARG 4 HG2 -0.17 0.02 0.01 -0.04 1.67 1.49 1nbuG1 ARG 4 HG3 -0.28 -0.09 -0.22 -0.04 1.67 1.04 1nbuG1 ARG 4 HD2 -0.72 -0.07 -0.14 -0.04 3.22 2.25 1nbuG1 ARG 4 HD3 -0.18 0.12 -0.13 -0.04 3.22 2.99 1nbuG1 ILE 5 H -0.25 0.62 0.37 -0.55 8.25 8.44 1nbuG1 ILE 5 HA -0.09 0.14 0.93 -0.75 4.18 4.41 1nbuG1 ILE 5 HB -0.13 -0.03 0.18 -0.04 1.89 1.86 1nbuG1 ILE 5 HG12 0.00 0.04 0.00 -0.04 1.49 1.50 1nbuG1 ILE 5 HG13 -0.06 -0.00 -0.12 -0.04 1.21 0.99 1nbuG1 ILE 5 HG23 0.03 0.00 -0.09 -0.04 0.93 0.83 1nbuG1 ILE 5 HD13 0.08 -0.02 0.04 -0.04 0.88 0.94 1nbuG1 GLU 6 H -0.09 0.21 0.16 -0.55 8.60 8.34 1nbuG1 GLU 6 HA -0.16 0.33 1.25 -0.75 4.29 4.96 1nbuG1 GLU 6 HB2 -0.10 -0.02 0.10 -0.04 2.09 2.03 1nbuG1 GLU 6 HB3 -0.10 0.03 -0.03 -0.04 1.99 1.85 1nbuG1 GLU 6 HG2 -0.26 0.04 -0.14 -0.04 2.34 1.94 1nbuG1 GLU 6 HG3 -0.19 -0.05 -0.37 -0.04 2.34 1.69 1nbuG1 LEU 7 H -0.07 0.79 0.39 -0.55 8.37 8.93 1nbuG1 LEU 7 HA -0.06 0.15 0.92 -0.75 4.35 4.61 1nbuG1 LEU 7 HB2 -0.00 -0.01 0.02 -0.04 1.64 1.60 1nbuG1 LEU 7 HB3 -0.01 -0.06 0.17 -0.04 1.64 1.69 1nbuG1 LEU 7 HG 0.00 0.01 -0.22 -0.04 1.64 1.39 1nbuG1 LEU 7 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.90 1nbuG1 LEU 7 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 1nbuG1 ARG 8 H -0.04 0.27 0.17 -0.55 8.46 8.31 1nbuG1 ARG 8 HA -0.00 0.12 1.09 -0.75 4.34 4.79 1nbuG1 ARG 8 HB2 -0.04 0.03 0.04 -0.04 1.90 1.89 1nbuG1 ARG 8 HB3 -0.03 0.03 -0.02 -0.04 1.80 1.73 1nbuG1 ARG 8 HG2 -0.04 -0.06 -0.46 -0.04 1.67 1.07 1nbuG1 ARG 8 HG3 -0.03 0.03 -0.11 -0.04 1.67 1.52 1nbuG1 ARG 8 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.15 1nbuG1 ARG 8 HD3 -0.00 0.08 0.01 -0.04 3.22 3.27 1nbuG1 GLY 9 H -0.01 0.18 0.09 -0.55 8.43 8.14 1nbuG1 GLY 9 HA2 -0.05 -0.00 0.23 -0.51 4.01 3.67 1nbuG1 GLY 9 HA3 -0.04 0.08 0.28 -0.51 4.01 3.82 1nbuG1 LEU 10 H 0.02 0.39 -0.05 -0.55 8.37 8.18 1nbuG1 LEU 10 HA 0.02 0.06 0.52 -0.75 4.35 4.19 1nbuG1 LEU 10 HB2 0.02 -0.05 0.02 -0.04 1.64 1.59 1nbuG1 LEU 10 HB3 0.04 0.00 0.17 -0.04 1.64 1.81 1nbuG1 LEU 10 HG 0.05 0.05 -0.34 -0.04 1.64 1.35 1nbuG1 LEU 10 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.91 1nbuG1 LEU 10 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 1nbuG1 THR 11 H 0.03 0.15 0.27 -0.55 8.28 8.19 1nbuG1 THR 11 HA 0.07 0.27 0.87 -0.75 4.39 4.84 1nbuG1 THR 11 HB 0.03 -0.04 0.19 -0.04 4.32 4.45 1nbuG1 THR 11 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 1nbuG1 VAL 12 H 0.13 0.75 0.39 -0.55 8.24 8.96 1nbuG1 VAL 12 HA 0.10 0.11 0.97 -0.75 4.13 4.56 1nbuG1 VAL 12 HB 0.13 -0.03 0.00 -0.04 2.12 2.17 1nbuG1 VAL 12 HG13 0.08 0.07 -0.15 -0.04 0.97 0.93 1nbuG1 VAL 12 HG23 0.06 -0.03 -0.30 -0.04 0.95 0.64 1nbuG1 HIS 13 H 0.20 0.11 0.17 -0.55 8.41 8.34 1nbuG1 HIS 13 HA 0.15 0.14 0.82 -0.75 4.63 4.98 1nbuG1 HIS 13 HB2 0.05 -0.08 0.09 -0.04 3.26 3.28 1nbuG1 HIS 13 HB3 0.05 -0.02 0.13 -0.04 3.20 3.32 1nbuG1 HIS 13 HD2 0.03 -0.14 -0.16 -0.04 6.97 6.66 1nbuG1 HIS 13 HE1 0.02 0.03 -0.09 -0.04 7.75 7.67 1nbuG1 GLY 14 H -0.17 0.56 0.44 -0.55 8.43 8.71 1nbuG1 GLY 14 HA2 -0.17 0.23 0.70 -0.51 4.01 4.26 1nbuG1 GLY 14 HA3 -0.17 0.08 0.34 -0.51 4.01 3.75 1nbuG1 ARG 15 H -0.62 0.23 0.14 -0.55 8.46 7.66 1nbuG1 ARG 15 HA -0.07 0.18 0.97 -0.75 4.34 4.67 1nbuG1 ARG 15 HB2 -0.17 0.04 0.05 -0.04 1.90 1.77 1nbuG1 ARG 15 HB3 -0.09 -0.02 0.18 -0.04 1.80 1.83 1nbuG1 ARG 15 HG2 -0.03 -0.00 -0.19 -0.04 1.67 1.41 1nbuG1 ARG 15 HG3 -0.09 -0.04 -0.40 -0.04 1.67 1.11 1nbuG1 ARG 15 HD2 -0.03 -0.06 -0.04 -0.04 3.22 3.05 1nbuG1 ARG 15 HD3 -0.00 0.24 -0.02 -0.04 3.22 3.39 1nbuG1 HIS 16 H -0.67 0.04 -0.02 -0.55 8.41 7.22 1nbuG1 HIS 16 HA -0.06 0.17 0.55 -0.75 4.63 4.53 1nbuG1 HIS 16 HB2 -0.17 -0.05 -0.11 -0.04 3.26 2.89 1nbuG1 HIS 16 HB3 -0.12 -0.03 -0.14 -0.04 3.20 2.87 1nbuG1 HIS 16 HD2 -2.11 -0.01 -0.02 -0.04 6.97 4.79 1nbuG1 HIS 16 HE1 -0.17 0.26 -0.11 -0.04 7.75 7.68 1nbuG1 GLY 17 H 0.06 0.57 0.30 -0.55 8.43 8.81 1nbuG1 GLY 17 HA2 0.03 -0.07 0.35 -0.51 4.01 3.81 1nbuG1 GLY 17 HA3 0.02 0.14 0.68 -0.51 4.01 4.34 1nbuG1 VAL 18 H -0.17 0.07 0.20 -0.55 8.24 7.79 1nbuG1 VAL 18 HA -0.21 0.05 0.53 -0.75 4.13 3.75 1nbuG1 VAL 18 HB -0.72 -0.03 0.19 -0.04 2.12 1.52 1nbuG1 VAL 18 HG13 -0.81 -0.00 -0.06 -0.04 0.97 0.05 1nbuG1 VAL 18 HG23 -0.18 0.01 0.00 -0.04 0.95 0.73 1nbuG1 TYR 19 H -0.24 0.09 0.05 -0.55 8.29 7.63 1nbuG1 TYR 19 HA -0.04 0.26 0.85 -0.75 4.56 4.87 1nbuG1 TYR 19 HB2 -0.27 0.02 0.06 -0.04 3.06 2.84 1nbuG1 TYR 19 HB3 -0.01 -0.03 0.07 -0.04 2.98 2.97 1nbuG1 TYR 19 HD2 -0.00 0.04 0.01 -0.04 7.15 7.15 1nbuG1 TYR 19 HE2 0.02 0.03 -0.00 -0.04 6.85 6.86 1nbuG1 ASP 20 H 0.11 0.19 0.20 -0.55 8.40 8.36 1nbuG1 ASP 20 HA 0.03 0.15 0.20 -0.75 4.63 4.25 1nbuG1 ASP 20 HB2 0.09 -0.06 0.14 -0.04 2.71 2.84 1nbuG1 ASP 20 HB3 0.06 0.05 -0.01 -0.04 2.70 2.75 1nbuG1 HIS 21 H 0.08 0.02 -0.29 -0.55 8.41 7.68 1nbuG1 HIS 21 HA 0.04 0.06 0.37 -0.75 4.63 4.35 1nbuG1 HIS 21 HB2 0.04 0.04 0.11 -0.04 3.26 3.41 1nbuG1 HIS 21 HB3 0.04 -0.04 0.09 -0.04 3.20 3.24 1nbuG1 HIS 21 HD2 0.05 0.04 -0.23 -0.04 6.97 6.78 1nbuG1 HIS 21 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 1nbuG1 GLU 22 H -0.27 0.94 -0.00 -0.55 8.60 8.72 1nbuG1 GLU 22 HA 0.03 0.07 0.44 -0.75 4.29 4.08 1nbuG1 GLU 22 HB2 -0.13 0.15 0.07 -0.04 2.09 2.13 1nbuG1 GLU 22 HB3 -0.01 0.16 0.00 -0.04 1.99 2.11 1nbuG1 GLU 22 HG2 0.03 0.06 0.06 -0.04 2.34 2.44 1nbuG1 GLU 22 HG3 -0.29 -0.08 0.02 -0.04 2.34 1.95 1nbuG1 ARG 23 H 0.00 0.34 -0.47 -0.55 8.46 7.78 1nbuG1 ARG 23 HA -0.00 0.25 0.75 -0.75 4.34 4.58 1nbuG1 ARG 23 HB2 0.01 -0.01 -0.04 -0.04 1.90 1.81 1nbuG1 ARG 23 HB3 -0.01 0.00 0.05 -0.04 1.80 1.81 1nbuG1 ARG 23 HG2 -0.02 -0.02 -0.39 -0.04 1.67 1.20 1nbuG1 ARG 23 HG3 -0.01 -0.12 -0.20 -0.04 1.67 1.29 1nbuG1 ARG 23 HD2 -0.02 -0.08 -0.06 -0.04 3.22 3.02 1nbuG1 ARG 23 HD3 -0.04 0.33 -0.03 -0.04 3.22 3.45 1nbuG1 VAL 24 H 0.05 0.23 -0.09 -0.55 8.24 7.89 1nbuG1 VAL 24 HA 0.04 0.04 0.37 -0.75 4.13 3.82 1nbuG1 VAL 24 HB 0.06 0.01 0.12 -0.04 2.12 2.27 1nbuG1 VAL 24 HG13 0.04 -0.01 -0.03 -0.04 0.97 0.92 1nbuG1 VAL 24 HG23 0.06 -0.00 0.08 -0.04 0.95 1.05 1nbuG1 ALA 25 H 0.06 0.05 -0.14 -0.55 8.40 7.82 1nbuG1 ALA 25 HA 0.09 0.22 0.96 -0.75 4.34 4.85 1nbuG1 ALA 25 HB3 0.07 -0.02 -0.00 -0.04 1.41 1.43 1nbuG1 GLY 26 H 0.05 -0.03 -0.13 -0.55 8.43 7.78 1nbuG1 GLY 26 HA2 -0.01 0.15 0.51 -0.51 4.01 4.15 1nbuG1 GLY 26 HA3 -0.12 0.15 0.55 -0.51 4.01 4.08 1nbuG1 GLN 27 H -0.21 0.65 0.45 -0.55 8.47 8.81 1nbuG1 GLN 27 HA 0.04 0.09 0.65 -0.75 4.36 4.38 1nbuG1 GLN 27 HB2 -0.12 -0.11 0.11 -0.04 2.15 1.99 1nbuG1 GLN 27 HB3 -0.04 0.14 -0.31 -0.04 2.02 1.77 1nbuG1 GLN 27 HG2 -0.22 0.02 -0.15 -0.04 2.40 2.00 1nbuG1 GLN 27 HG3 -0.75 0.04 -0.36 -0.04 2.39 1.28 1nbuG1 GLN 27 HE21 0.03 -0.11 -0.03 -0.04 6.97 6.82 1nbuG1 GLN 27 HE22 0.04 0.14 -0.07 -0.04 7.69 7.76 1nbuG1 ARG 28 H -0.10 0.12 0.15 -0.55 8.46 8.08 1nbuG1 ARG 28 HA 0.05 0.13 0.56 -0.75 4.34 4.33 1nbuG1 ARG 28 HB2 0.02 0.01 0.05 -0.04 1.90 1.94 1nbuG1 ARG 28 HB3 -0.06 -0.05 0.12 -0.04 1.80 1.77 1nbuG1 ARG 28 HG2 -0.01 -0.03 -0.46 -0.04 1.67 1.13 1nbuG1 ARG 28 HG3 0.04 0.02 -0.12 -0.04 1.67 1.58 1nbuG1 ARG 28 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.06 1nbuG1 ARG 28 HD3 -0.00 -0.01 -0.10 -0.04 3.22 3.07 1nbuG1 PHE 29 H 0.22 0.68 0.41 -0.55 8.34 9.10 1nbuG1 PHE 29 HA 0.07 0.23 1.08 -0.75 4.62 5.24 1nbuG1 PHE 29 HB2 0.07 0.13 0.15 -0.04 3.15 3.46 1nbuG1 PHE 29 HB3 0.06 -0.06 0.03 -0.04 3.06 3.05 1nbuG1 PHE 29 HD2 0.03 0.07 -0.01 -0.04 7.28 7.33 1nbuG1 PHE 29 HE2 -0.00 -0.01 -0.21 -0.04 7.38 7.11 1nbuG1 PHE 29 HZ 0.09 0.20 -0.13 -0.04 7.32 7.43 1nbuG1 VAL 30 H 0.20 0.56 0.32 -0.55 8.24 8.77 1nbuG1 VAL 30 HA 0.09 0.35 0.91 -0.75 4.13 4.73 1nbuG1 VAL 30 HB 0.00 -0.07 0.08 -0.04 2.12 2.08 1nbuG1 VAL 30 HG13 -0.07 -0.00 -0.23 -0.04 0.97 0.63 1nbuG1 VAL 30 HG23 -0.00 0.01 -0.24 -0.04 0.95 0.68 1nbuG1 ILE 31 H 0.09 0.71 0.26 -0.55 8.25 8.77 1nbuG1 ILE 31 HA 0.17 0.36 1.18 -0.75 4.18 5.14 1nbuG1 ILE 31 HB 0.07 0.07 0.09 -0.04 1.89 2.08 1nbuG1 ILE 31 HG12 0.04 0.04 -0.11 -0.04 1.49 1.42 1nbuG1 ILE 31 HG13 0.04 -0.01 -0.06 -0.04 1.21 1.14 1nbuG1 ILE 31 HG23 0.05 -0.02 -0.29 -0.04 0.93 0.63 1nbuG1 ILE 31 HD13 0.12 0.03 -0.30 -0.04 0.88 0.69 1nbuG1 ASP 32 H 0.13 0.60 0.42 -0.55 8.40 9.01 1nbuG1 ASP 32 HA 0.04 0.17 0.99 -0.75 4.63 5.08 1nbuG1 ASP 32 HB2 0.11 -0.10 0.13 -0.04 2.71 2.80 1nbuG1 ASP 32 HB3 0.04 0.13 0.14 -0.04 2.70 2.98 1nbuG1 VAL 33 H -0.01 0.63 0.37 -0.55 8.24 8.68 1nbuG1 VAL 33 HA -0.01 0.29 1.14 -0.75 4.13 4.80 1nbuG1 VAL 33 HB -0.02 -0.09 0.06 -0.04 2.12 2.03 1nbuG1 VAL 33 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 1nbuG1 VAL 33 HG23 0.03 0.00 -0.22 -0.04 0.95 0.72 1nbuG1 THR 34 H -0.07 0.70 0.39 -0.55 8.28 8.76 1nbuG1 THR 34 HA -0.29 0.31 1.08 -0.75 4.39 4.73 1nbuG1 THR 34 HB -0.38 -0.07 0.16 -0.04 4.32 3.99 1nbuG1 THR 34 HG23 -1.06 0.01 -0.13 -0.04 1.22 -0.01 1nbuG1 VAL 35 H -0.36 0.67 0.31 -0.55 8.24 8.31 1nbuG1 VAL 35 HA -0.12 0.24 1.06 -0.75 4.13 4.57 1nbuG1 VAL 35 HB -0.26 -0.13 0.20 -0.04 2.12 1.89 1nbuG1 VAL 35 HG13 -0.35 0.01 -0.18 -0.04 0.97 0.42 1nbuG1 VAL 35 HG23 -0.32 0.01 -0.15 -0.04 0.95 0.45 1nbuG1 TRP 36 H 0.34 0.67 0.31 -0.55 7.97 8.74 1nbuG1 TRP 36 HA -0.05 0.26 0.93 -0.75 4.62 5.02 1nbuG1 TRP 36 HB2 0.03 -0.06 0.19 -0.04 3.23 3.34 1nbuG1 TRP 36 HB3 0.07 0.02 0.04 -0.04 3.23 3.32 1nbuG1 TRP 36 HD1 0.04 0.10 -0.12 -0.04 7.22 7.20 1nbuG1 TRP 36 HE1 0.01 0.01 -0.09 -0.04 10.20 10.09 1nbuG1 TRP 36 HE3 -0.01 0.11 -0.36 -0.04 7.59 7.29 1nbuG1 TRP 36 HZ2 0.00 0.00 -0.09 -0.04 7.44 7.31 1nbuG1 TRP 36 HZ3 -0.01 -0.05 -0.25 -0.04 7.13 6.78 1nbuG1 TRP 36 HH2 -0.00 -0.03 -0.10 -0.04 7.19 7.02 1nbuG1 ILE 37 H -0.04 0.49 0.18 -0.55 8.25 8.33 1nbuG1 ILE 37 HA -0.41 0.16 0.73 -0.75 4.18 3.91 1nbuG1 ILE 37 HB -0.08 0.04 -0.21 -0.04 1.89 1.60 1nbuG1 ILE 37 HG12 -0.04 0.11 -0.33 -0.04 1.49 1.19 1nbuG1 ILE 37 HG13 -0.08 0.09 0.03 -0.04 1.21 1.20 1nbuG1 ILE 37 HG23 -0.06 -0.01 -0.22 -0.04 0.93 0.60 1nbuG1 ILE 37 HD13 0.05 -0.04 -0.19 -0.04 0.88 0.66 1nbuG1 ASP 38 H -0.21 0.24 0.17 -0.55 8.40 8.06 1nbuG1 ASP 38 HA 0.01 0.07 0.62 -0.75 4.63 4.58 1nbuG1 ASP 38 HB2 0.09 0.09 0.16 -0.04 2.71 3.01 1nbuG1 ASP 38 HB3 0.03 0.05 0.21 -0.04 2.70 2.94 1nbuG1 LEU 39 H 0.02 0.15 0.25 -0.55 8.37 8.24 1nbuG1 LEU 39 HA 0.01 0.25 0.89 -0.75 4.35 4.74 1nbuG1 LEU 39 HB2 0.01 0.02 0.10 -0.04 1.64 1.72 1nbuG1 LEU 39 HB3 0.01 -0.02 0.14 -0.04 1.64 1.72 1nbuG1 LEU 39 HG -0.01 0.19 -0.18 -0.04 1.64 1.60 1nbuG1 LEU 39 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.82 1nbuG1 LEU 39 HD23 0.00 0.02 -0.13 -0.04 0.89 0.74 1nbuG1 ALA 40 H 0.02 0.12 -0.02 -0.55 8.40 7.98 1nbuG1 ALA 40 HA 0.02 0.13 0.40 -0.75 4.34 4.13 1nbuG1 ALA 40 HB3 0.02 0.03 0.08 -0.04 1.41 1.51 1nbuG1 GLU 41 H 0.02 0.14 -0.14 -0.55 8.60 8.07 1nbuG1 GLU 41 HA 0.01 0.10 0.42 -0.75 4.29 4.07 1nbuG1 GLU 41 HB2 0.01 0.01 0.10 -0.04 2.09 2.18 1nbuG1 GLU 41 HB3 0.01 0.08 0.11 -0.04 1.99 2.15 1nbuG1 GLU 41 HG2 0.01 0.02 -0.09 -0.04 2.34 2.24 1nbuG1 GLU 41 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 1nbuG1 ALA 42 H 0.01 0.18 -0.26 -0.55 8.40 7.78 1nbuG1 ALA 42 HA 0.00 -0.03 0.30 -0.75 4.34 3.86 1nbuG1 ALA 42 HB3 0.01 0.08 -0.14 -0.04 1.41 1.31 1nbuG1 ALA 43 H 0.01 0.44 -0.23 -0.55 8.40 8.07 1nbuG1 ALA 43 HA 0.01 0.03 0.51 -0.75 4.34 4.14 1nbuG1 ALA 43 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1nbuG1 ASN 44 H 0.01 0.33 -0.41 -0.55 8.53 7.91 1nbuG1 ASN 44 HA 0.01 0.04 0.43 -0.75 4.76 4.48 1nbuG1 ASN 44 HB2 0.01 0.09 0.30 -0.04 2.88 3.24 1nbuG1 ASN 44 HB3 0.01 -0.06 -0.01 -0.04 2.79 2.69 1nbuG1 ASN 44 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 1nbuG1 ASN 44 HD22 0.01 -0.06 -0.05 -0.04 7.74 7.60 1nbuG1 SER 45 H 0.00 0.37 0.02 -0.55 8.46 8.31 1nbuG1 SER 45 HA 0.00 0.17 0.77 -0.75 4.49 4.69 1nbuG1 SER 45 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.90 1nbuG1 SER 45 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 1nbuG1 ASP 46 H 0.00 0.63 0.02 -0.55 8.40 8.50 1nbuG1 ASP 46 HA 0.00 0.06 0.29 -0.75 4.63 4.23 1nbuG1 ASP 46 HB2 0.00 0.06 -0.26 -0.04 2.71 2.48 1nbuG1 ASP 46 HB3 -0.00 0.10 0.25 -0.04 2.70 3.01 1nbuG1 ASP 47 H -0.01 0.10 -0.18 -0.55 8.40 7.77 1nbuG1 ASP 47 HA -0.01 0.15 0.71 -0.75 4.63 4.73 1nbuG1 ASP 47 HB2 -0.01 0.18 -0.14 -0.04 2.71 2.70 1nbuG1 ASP 47 HB3 -0.01 -0.07 0.05 -0.04 2.70 2.63 1nbuG1 LEU 48 H -0.03 0.26 0.12 -0.55 8.37 8.17 1nbuG1 LEU 48 HA -0.04 0.06 0.25 -0.75 4.35 3.87 1nbuG1 LEU 48 HB2 -0.05 0.06 0.11 -0.04 1.64 1.71 1nbuG1 LEU 48 HB3 -0.05 0.01 0.08 -0.04 1.64 1.64 1nbuG1 LEU 48 HG -0.08 0.04 -0.16 -0.04 1.64 1.40 1nbuG1 LEU 48 HD13 -0.12 -0.03 -0.01 -0.04 0.93 0.73 1nbuG1 LEU 48 HD23 -0.09 0.00 -0.01 -0.04 0.89 0.75 1nbuG1 ALA 49 H -0.03 0.05 -0.39 -0.55 8.40 7.48 1nbuG1 ALA 49 HA -0.04 0.08 0.34 -0.75 4.34 3.96 1nbuG1 ALA 49 HB3 -0.02 0.01 0.01 -0.04 1.41 1.36 1nbuG1 ASP 50 H -0.02 0.54 -0.36 -0.55 8.40 8.01 1nbuG1 ASP 50 HA -0.01 0.14 0.57 -0.75 4.63 4.58 1nbuG1 ASP 50 HB2 -0.00 0.07 0.02 -0.04 2.71 2.76 1nbuG1 ASP 50 HB3 0.00 -0.13 0.03 -0.04 2.70 2.56 1nbuG1 THR 51 H -0.02 0.48 -0.36 -0.55 8.28 7.83 1nbuG1 THR 51 HA 0.03 0.20 0.77 -0.75 4.39 4.64 1nbuG1 THR 51 HB 0.01 -0.04 -0.16 -0.04 4.32 4.10 1nbuG1 THR 51 HG23 -0.01 0.01 -0.23 -0.04 1.22 0.95 1nbuG1 TYR 52 H 0.13 0.16 0.05 -0.55 8.29 8.07 1nbuG1 TYR 52 HA -0.03 0.15 0.68 -0.75 4.56 4.62 1nbuG1 TYR 52 HB2 -0.03 0.03 -0.03 -0.04 3.06 3.00 1nbuG1 TYR 52 HB3 -0.02 -0.04 0.08 -0.04 2.98 2.96 1nbuG1 TYR 52 HD2 -0.01 -0.04 -0.25 -0.04 7.15 6.81 1nbuG1 TYR 52 HE2 -0.02 0.04 -0.02 -0.04 6.85 6.81 1nbuG1 ASP 53 H -0.25 0.22 0.08 -0.55 8.40 7.90 1nbuG1 ASP 53 HA -0.13 0.08 0.39 -0.75 4.63 4.22 1nbuG1 ASP 53 HB2 -0.14 0.16 0.09 -0.04 2.71 2.78 1nbuG1 ASP 53 HB3 -0.16 -0.01 0.19 -0.04 2.70 2.69 1nbuG1 TYR 54 H -0.14 0.23 0.22 -0.55 8.29 8.06 1nbuG1 TYR 54 HA 0.12 0.08 0.36 -0.75 4.56 4.37 1nbuG1 TYR 54 HB2 0.03 0.02 0.07 -0.04 3.06 3.14 1nbuG1 TYR 54 HB3 0.04 0.08 0.12 -0.04 2.98 3.17 1nbuG1 TYR 54 HD2 0.02 0.02 -0.13 -0.04 7.15 7.01 1nbuG1 TYR 54 HE2 0.00 0.03 0.00 -0.04 6.85 6.85 1nbuG1 VAL 55 H -0.25 0.07 -0.27 -0.55 8.24 7.24 1nbuG1 VAL 55 HA 0.17 0.10 0.36 -0.75 4.13 4.00 1nbuG1 VAL 55 HB -0.09 -0.04 0.05 -0.04 2.12 2.00 1nbuG1 VAL 55 HG13 0.01 0.03 -0.12 -0.04 0.97 0.84 1nbuG1 VAL 55 HG23 -0.13 0.01 0.03 -0.04 0.95 0.82 1nbuG1 ARG 56 H -0.02 0.12 -0.17 -0.55 8.46 7.84 1nbuG1 ARG 56 HA 0.02 0.08 0.46 -0.75 4.34 4.15 1nbuG1 ARG 56 HB2 -0.04 0.08 0.02 -0.04 1.90 1.92 1nbuG1 ARG 56 HB3 0.02 0.03 0.01 -0.04 1.80 1.82 1nbuG1 ARG 56 HG2 -0.03 0.04 0.01 -0.04 1.67 1.65 1nbuG1 ARG 56 HG3 -0.06 -0.10 0.04 -0.04 1.67 1.52 1nbuG1 ARG 56 HD2 -0.15 -0.06 0.05 -0.04 3.22 3.02 1nbuG1 ARG 56 HD3 -0.11 0.05 -0.00 -0.04 3.22 3.12 1nbuG1 LEU 57 H 0.14 0.39 -0.19 -0.55 8.37 8.17 1nbuG1 LEU 57 HA 0.28 0.04 0.36 -0.75 4.35 4.28 1nbuG1 LEU 57 HB2 0.36 0.07 0.04 -0.04 1.64 2.06 1nbuG1 LEU 57 HB3 0.19 0.07 0.06 -0.04 1.64 1.91 1nbuG1 LEU 57 HG 0.27 0.01 -0.08 -0.04 1.64 1.80 1nbuG1 LEU 57 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 1nbuG1 LEU 57 HD23 0.15 -0.00 -0.07 -0.04 0.89 0.92 1nbuG1 ALA 58 H 0.13 0.68 -0.12 -0.55 8.40 8.55 1nbuG1 ALA 58 HA 0.06 0.01 0.36 -0.75 4.34 4.02 1nbuG1 ALA 58 HB3 0.07 0.01 0.06 -0.04 1.41 1.52 1nbuG1 SER 59 H 0.05 0.46 -0.08 -0.55 8.46 8.35 1nbuG1 SER 59 HA 0.02 0.05 0.41 -0.75 4.49 4.22 1nbuG1 SER 59 HB2 0.01 -0.01 0.05 -0.04 3.95 3.95 1nbuG1 SER 59 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 1nbuG1 ARG 60 H 0.01 0.71 -0.06 -0.55 8.46 8.57 1nbuG1 ARG 60 HA -0.08 0.02 0.36 -0.75 4.34 3.88 1nbuG1 ARG 60 HB2 -0.07 0.13 0.09 -0.04 1.90 2.01 1nbuG1 ARG 60 HB3 -0.50 -0.03 -0.12 -0.04 1.80 1.11 1nbuG1 ARG 60 HG2 -0.04 -0.04 -0.02 -0.04 1.67 1.53 1nbuG1 ARG 60 HG3 -0.05 -0.00 -0.03 -0.04 1.67 1.54 1nbuG1 ARG 60 HD2 -0.12 -0.01 -0.00 -0.04 3.22 3.05 1nbuG1 ARG 60 HD3 -0.06 -0.00 -0.03 -0.04 3.22 3.08 1nbuG1 ALA 61 H 0.02 0.69 -0.09 -0.55 8.40 8.47 1nbuG1 ALA 61 HA -0.02 -0.00 0.49 -0.75 4.34 4.05 1nbuG1 ALA 61 HB3 0.04 -0.01 0.04 -0.04 1.41 1.44 1nbuG1 ALA 62 H 0.02 0.62 -0.22 -0.55 8.40 8.27 1nbuG1 ALA 62 HA 0.03 -0.02 0.36 -0.75 4.34 3.96 1nbuG1 ALA 62 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 1nbuG1 GLU 63 H -0.01 0.60 -0.12 -0.55 8.60 8.52 1nbuG1 GLU 63 HA -0.00 0.02 0.38 -0.75 4.29 3.93 1nbuG1 GLU 63 HB2 -0.05 0.18 0.19 -0.04 2.09 2.37 1nbuG1 GLU 63 HB3 -0.03 -0.05 -0.09 -0.04 1.99 1.77 1nbuG1 GLU 63 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 1nbuG1 GLU 63 HG3 -0.02 0.20 -0.01 -0.04 2.34 2.48 1nbuG1 ILE 64 H -0.04 0.51 -0.19 -0.55 8.25 7.98 1nbuG1 ILE 64 HA -0.02 0.03 0.47 -0.75 4.18 3.90 1nbuG1 ILE 64 HB -0.04 0.13 0.15 -0.04 1.89 2.09 1nbuG1 ILE 64 HG12 -0.05 -0.05 -0.04 -0.04 1.49 1.31 1nbuG1 ILE 64 HG13 -0.09 0.12 0.03 -0.04 1.21 1.23 1nbuG1 ILE 64 HG23 -0.05 -0.04 -0.11 -0.04 0.93 0.69 1nbuG1 ILE 64 HD13 -0.08 -0.04 -0.19 -0.04 0.88 0.53 1nbuG1 VAL 65 H -0.01 0.44 -0.19 -0.55 8.24 7.94 1nbuG1 VAL 65 HA -0.03 -0.05 0.27 -0.75 4.13 3.56 1nbuG1 VAL 65 HB 0.04 0.11 0.04 -0.04 2.12 2.27 1nbuG1 VAL 65 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 1nbuG1 VAL 65 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.89 1nbuG1 ALA 66 H 0.02 0.38 -0.32 -0.55 8.40 7.94 1nbuG1 ALA 66 HA 0.01 0.20 0.55 -0.75 4.34 4.35 1nbuG1 ALA 66 HB3 0.03 -0.05 0.09 -0.04 1.41 1.45 1nbuG1 GLY 67 H 0.02 0.22 -0.67 -0.55 8.43 7.46 1nbuG1 GLY 67 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 1nbuG1 GLY 67 HA3 0.01 0.03 0.32 -0.51 4.01 3.85 1nbuG1 PRO 68 HA -0.03 0.08 0.41 -0.51 4.44 4.40 1nbuG1 PRO 68 HB2 0.00 -0.02 0.01 -0.04 2.28 2.23 1nbuG1 PRO 68 HB3 -0.01 0.01 0.07 -0.04 2.02 2.06 1nbuG1 PRO 68 HG2 -0.00 -0.02 0.07 -0.04 2.03 2.04 1nbuG1 PRO 68 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1nbuG1 PRO 68 HD2 0.00 0.08 0.17 -0.04 3.68 3.88 1nbuG1 PRO 68 HD3 -0.00 0.10 0.18 -0.04 3.65 3.88 1nbuG1 PRO 69 HA -0.10 -0.00 0.24 -0.51 4.44 4.07 1nbuG1 PRO 69 HB2 -0.04 0.03 -0.16 -0.04 2.28 2.07 1nbuG1 PRO 69 HB3 -0.17 0.06 -0.21 -0.04 2.02 1.66 1nbuG1 PRO 69 HG2 -0.03 -0.05 0.04 -0.04 2.03 1.95 1nbuG1 PRO 69 HG3 -0.05 0.08 0.04 -0.04 2.03 2.05 1nbuG1 PRO 69 HD2 -0.03 0.01 0.19 -0.04 3.68 3.81 1nbuG1 PRO 69 HD3 -0.07 0.21 0.17 -0.04 3.65 3.92 1nbuG1 ARG 70 H 0.58 0.09 0.13 -0.55 8.46 8.71 1nbuG1 ARG 70 HA 0.02 0.27 0.96 -0.75 4.34 4.84 1nbuG1 ARG 70 HB2 -0.06 -0.01 -0.14 -0.04 1.90 1.66 1nbuG1 ARG 70 HB3 -0.03 -0.11 0.13 -0.04 1.80 1.75 1nbuG1 ARG 70 HG2 -0.17 0.04 -0.04 -0.04 1.67 1.46 1nbuG1 ARG 70 HG3 -0.11 -0.16 -0.18 -0.04 1.67 1.18 1nbuG1 ARG 70 HD2 0.02 0.18 -0.32 -0.04 3.22 3.06 1nbuG1 ARG 70 HD3 -0.04 0.05 -0.13 -0.04 3.22 3.05 1nbuG1 LYS 71 H -0.02 0.12 0.10 -0.55 8.42 8.07 1nbuG1 LYS 71 HA -0.03 0.43 0.46 -0.75 4.32 4.42 1nbuG1 LYS 71 HB2 -0.05 -0.08 0.12 -0.04 1.87 1.82 1nbuG1 LYS 71 HB3 -0.08 -0.06 -0.07 -0.04 1.79 1.53 1nbuG1 LYS 71 HG2 -0.08 0.16 0.10 -0.04 1.46 1.60 1nbuG1 LYS 71 HG3 -0.04 0.03 -0.02 -0.04 1.46 1.39 1nbuG1 LYS 71 HD2 -0.03 0.05 0.03 -0.04 1.69 1.69 1nbuG1 LYS 71 HD3 -0.03 -0.04 0.04 -0.04 1.68 1.61 1nbuG1 LYS 71 HE2 -0.06 -0.07 0.01 -0.04 2.99 2.83 1nbuG1 LYS 71 HE3 -0.07 0.03 0.04 -0.04 2.99 2.95 1nbuG1 LEU 72 H -0.04 0.08 0.00 -0.55 8.37 7.86 1nbuG1 LEU 72 HA -0.03 0.28 0.92 -0.75 4.35 4.76 1nbuG1 LEU 72 HB2 -0.04 -0.08 0.05 -0.04 1.64 1.52 1nbuG1 LEU 72 HB3 -0.04 -0.10 0.06 -0.04 1.64 1.52 1nbuG1 LEU 72 HG -0.05 -0.01 -0.05 -0.04 1.64 1.49 1nbuG1 LEU 72 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.88 1nbuG1 LEU 72 HD23 -0.05 0.05 -0.11 -0.04 0.89 0.74 1nbuG1 ILE 73 H -0.01 0.25 0.12 -0.55 8.25 8.06 1nbuG1 ILE 73 HA -0.16 0.15 0.51 -0.75 4.18 3.92 1nbuG1 ILE 73 HB -0.01 0.03 0.04 -0.04 1.89 1.91 1nbuG1 ILE 73 HG12 0.04 0.01 0.06 -0.04 1.49 1.56 1nbuG1 ILE 73 HG13 0.00 -0.08 -0.01 -0.04 1.21 1.08 1nbuG1 ILE 73 HG23 0.13 0.04 -0.09 -0.04 0.93 0.98 1nbuG1 ILE 73 HD13 0.06 0.05 -0.06 -0.04 0.88 0.90 1nbuG1 GLU 74 H -0.04 0.09 -0.14 -0.55 8.60 7.97 1nbuG1 GLU 74 HA -0.04 0.09 0.41 -0.75 4.29 4.00 1nbuG1 GLU 74 HB2 -0.03 -0.06 0.02 -0.04 2.09 1.97 1nbuG1 GLU 74 HB3 -0.03 0.08 -0.08 -0.04 1.99 1.92 1nbuG1 GLU 74 HG2 -0.02 0.08 0.01 -0.04 2.34 2.36 1nbuG1 GLU 74 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 1nbuG1 THR 75 H -0.07 0.16 -0.43 -0.55 8.28 7.40 1nbuG1 THR 75 HA -0.04 0.09 0.35 -0.75 4.39 4.04 1nbuG1 THR 75 HB -0.08 0.12 0.02 -0.04 4.32 4.34 1nbuG1 THR 75 HG23 -0.04 0.02 -0.01 -0.04 1.22 1.15 1nbuG1 VAL 76 H -0.16 0.20 -0.19 -0.55 8.24 7.53 1nbuG1 VAL 76 HA -0.16 0.14 0.51 -0.75 4.13 3.87 1nbuG1 VAL 76 HB -0.26 0.04 0.10 -0.04 2.12 1.96 1nbuG1 VAL 76 HG13 -0.27 0.02 -0.15 -0.04 0.97 0.52 1nbuG1 VAL 76 HG23 -0.73 0.05 0.01 -0.04 0.95 0.24 1nbuG1 GLY 77 H -0.08 0.54 -0.13 -0.55 8.43 8.20 1nbuG1 GLY 77 HA2 -0.03 0.04 0.32 -0.51 4.01 3.82 1nbuG1 GLY 77 HA3 -0.03 0.06 0.28 -0.51 4.01 3.81 1nbuG1 ALA 78 H -0.04 0.42 -0.26 -0.55 8.40 7.98 1nbuG1 ALA 78 HA -0.00 0.02 0.46 -0.75 4.34 4.07 1nbuG1 ALA 78 HB3 -0.01 0.03 0.06 -0.04 1.41 1.44 1nbuG1 GLU 79 H -0.03 0.40 -0.30 -0.55 8.60 8.12 1nbuG1 GLU 79 HA 0.01 0.05 0.53 -0.75 4.29 4.13 1nbuG1 GLU 79 HB2 -0.02 0.05 0.11 -0.04 2.09 2.19 1nbuG1 GLU 79 HB3 -0.03 0.08 0.13 -0.04 1.99 2.12 1nbuG1 GLU 79 HG2 -0.00 -0.03 -0.15 -0.04 2.34 2.12 1nbuG1 GLU 79 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30 1nbuG1 ILE 80 H -0.01 0.51 -0.12 -0.55 8.25 8.08 1nbuG1 ILE 80 HA 0.06 0.04 0.41 -0.75 4.18 3.93 1nbuG1 ILE 80 HB 0.01 0.07 0.09 -0.04 1.89 2.03 1nbuG1 ILE 80 HG12 -0.01 -0.01 0.03 -0.04 1.49 1.46 1nbuG1 ILE 80 HG13 -0.03 0.25 0.06 -0.04 1.21 1.45 1nbuG1 ILE 80 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 1nbuG1 ILE 80 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.73 1nbuG1 ALA 81 H 0.03 0.60 -0.20 -0.55 8.40 8.28 1nbuG1 ALA 81 HA 0.04 -0.01 0.36 -0.75 4.34 3.98 1nbuG1 ALA 81 HB3 0.03 0.00 -0.02 -0.04 1.41 1.37 1nbuG1 ASP 82 H 0.04 0.60 -0.23 -0.55 8.40 8.26 1nbuG1 ASP 82 HA 0.03 0.01 0.33 -0.75 4.63 4.25 1nbuG1 ASP 82 HB2 0.04 0.12 0.12 -0.04 2.71 2.95 1nbuG1 ASP 82 HB3 0.03 -0.04 -0.01 -0.04 2.70 2.64 1nbuG1 HIS 83 H 0.15 0.45 -0.35 -0.55 8.41 8.11 1nbuG1 HIS 83 HA 0.04 0.03 0.40 -0.75 4.63 4.34 1nbuG1 HIS 83 HB2 0.03 0.00 0.05 -0.04 3.26 3.30 1nbuG1 HIS 83 HB3 0.04 0.13 0.13 -0.04 3.20 3.46 1nbuG1 HIS 83 HD2 0.10 0.01 -0.14 -0.04 6.97 6.89 1nbuG1 HIS 83 HE1 0.02 -0.03 -0.07 -0.04 7.75 7.62 1nbuG1 VAL 84 H 0.08 0.47 -0.18 -0.55 8.24 8.07 1nbuG1 VAL 84 HA -0.06 -0.02 0.38 -0.75 4.13 3.68 1nbuG1 VAL 84 HB -0.01 0.11 0.06 -0.04 2.12 2.24 1nbuG1 VAL 84 HG13 -0.28 -0.03 -0.12 -0.04 0.97 0.50 1nbuG1 VAL 84 HG23 0.07 0.05 -0.00 -0.04 0.95 1.02 1nbuG1 MET 85 H 0.01 0.51 -0.31 -0.55 8.47 8.14 1nbuG1 MET 85 HA 0.02 0.06 0.27 -0.75 4.52 4.12 1nbuG1 MET 85 HB2 0.02 0.07 -0.00 -0.04 2.15 2.20 1nbuG1 MET 85 HB3 0.02 -0.03 -0.03 -0.04 2.03 1.95 1nbuG1 MET 85 HG2 0.03 0.16 -0.08 -0.04 2.63 2.70 1nbuG1 MET 85 HG3 0.02 -0.09 -0.16 -0.04 2.56 2.29 1nbuG1 MET 85 HE3 0.03 0.01 -0.31 -0.04 2.10 1.79 1nbuG1 ASP 86 H -0.04 0.38 -0.72 -0.55 8.40 7.47 1nbuG1 ASP 86 HA 0.00 0.03 0.46 -0.75 4.63 4.36 1nbuG1 ASP 86 HB2 -0.07 0.16 0.10 -0.04 2.71 2.86 1nbuG1 ASP 86 HB3 -0.01 -0.12 0.08 -0.04 2.70 2.61 1nbuG1 ASP 87 H 0.02 0.52 -0.33 -0.55 8.40 8.07 1nbuG1 ASP 87 HA 0.01 0.06 0.82 -0.75 4.63 4.76 1nbuG1 ASP 87 HB2 0.07 0.00 0.08 -0.04 2.71 2.83 1nbuG1 ASP 87 HB3 0.22 0.11 0.19 -0.04 2.70 3.17 1nbuG1 GLN 88 H 0.02 0.17 0.13 -0.55 8.47 8.24 1nbuG1 GLN 88 HA 0.03 0.20 0.24 -0.75 4.36 4.08 1nbuG1 GLN 88 HB2 0.02 -0.05 0.12 -0.04 2.15 2.20 1nbuG1 GLN 88 HB3 0.03 -0.02 -0.04 -0.04 2.02 1.95 1nbuG1 GLN 88 HG2 0.02 0.06 0.05 -0.04 2.40 2.48 1nbuG1 GLN 88 HG3 0.02 -0.05 0.04 -0.04 2.39 2.36 1nbuG1 GLN 88 HE21 0.02 0.00 0.04 -0.04 6.97 6.99 1nbuG1 GLN 88 HE22 0.02 -0.05 0.04 -0.04 7.69 7.66 1nbuG1 ARG 89 H 0.05 -0.01 -0.60 -0.55 8.46 7.34 1nbuG1 ARG 89 HA 0.04 0.07 0.43 -0.75 4.34 4.13 1nbuG1 ARG 89 HB2 0.06 -0.00 -0.06 -0.04 1.90 1.86 1nbuG1 ARG 89 HB3 0.02 -0.04 0.02 -0.04 1.80 1.76 1nbuG1 ARG 89 HG2 0.03 0.01 -0.02 -0.04 1.67 1.64 1nbuG1 ARG 89 HG3 0.02 -0.06 -0.04 -0.04 1.67 1.55 1nbuG1 ARG 89 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 1nbuG1 ARG 89 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 1nbuG1 VAL 90 H 0.05 0.49 -0.24 -0.55 8.24 7.99 1nbuG1 VAL 90 HA -0.03 0.03 0.56 -0.75 4.13 3.93 1nbuG1 VAL 90 HB 0.03 0.24 0.07 -0.04 2.12 2.42 1nbuG1 VAL 90 HG13 0.02 -0.03 -0.25 -0.04 0.97 0.68 1nbuG1 VAL 90 HG23 -0.01 -0.04 -0.05 -0.04 0.95 0.81 1nbuG1 HIS 91 H 0.02 0.67 0.46 -0.55 8.41 9.01 1nbuG1 HIS 91 HA 0.03 0.09 0.55 -0.75 4.63 4.55 1nbuG1 HIS 91 HB2 0.12 0.00 0.09 -0.04 3.26 3.44 1nbuG1 HIS 91 HB3 0.01 -0.07 0.04 -0.04 3.20 3.13 1nbuG1 HIS 91 HD2 0.04 0.10 -0.04 -0.04 6.97 7.01 1nbuG1 HIS 91 HE1 0.06 -0.04 -0.03 -0.04 7.75 7.69 1nbuG1 ALA 92 H 0.23 0.36 0.30 -0.55 8.40 8.75 1nbuG1 ALA 92 HA 0.09 0.13 0.49 -0.75 4.34 4.30 1nbuG1 ALA 92 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 1nbuG1 VAL 93 H 0.14 0.60 0.42 -0.55 8.24 8.86 1nbuG1 VAL 93 HA 0.29 0.29 1.07 -0.75 4.13 5.03 1nbuG1 VAL 93 HB 0.04 0.01 -0.16 -0.04 2.12 1.97 1nbuG1 VAL 93 HG13 0.06 0.01 -0.08 -0.04 0.97 0.91 1nbuG1 VAL 93 HG23 0.01 0.00 -0.09 -0.04 0.95 0.83 1nbuG1 GLU 94 H 0.17 0.59 0.42 -0.55 8.60 9.23 1nbuG1 GLU 94 HA 0.13 0.33 0.93 -0.75 4.29 4.92 1nbuG1 GLU 94 HB2 0.29 -0.05 0.11 -0.04 2.09 2.40 1nbuG1 GLU 94 HB3 0.14 -0.02 -0.07 -0.04 1.99 2.00 1nbuG1 GLU 94 HG2 0.14 0.05 0.06 -0.04 2.34 2.55 1nbuG1 GLU 94 HG3 0.43 -0.02 -0.21 -0.04 2.34 2.50 1nbuG1 VAL 95 H 0.05 0.69 0.29 -0.55 8.24 8.72 1nbuG1 VAL 95 HA 0.02 0.30 1.13 -0.75 4.13 4.82 1nbuG1 VAL 95 HB 0.01 -0.04 0.20 -0.04 2.12 2.25 1nbuG1 VAL 95 HG13 0.01 0.00 -0.14 -0.04 0.97 0.80 1nbuG1 VAL 95 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.76 1nbuG1 ALA 96 H 0.02 0.57 0.29 -0.55 8.40 8.73 1nbuG1 ALA 96 HA -0.08 0.30 1.12 -0.75 4.34 4.93 1nbuG1 ALA 96 HB3 -0.12 -0.03 0.05 -0.04 1.41 1.27 1nbuG1 VAL 97 H -0.08 0.60 0.34 -0.55 8.24 8.55 1nbuG1 VAL 97 HA 0.07 0.23 1.05 -0.75 4.13 4.72 1nbuG1 VAL 97 HB -0.02 -0.11 0.20 -0.04 2.12 2.15 1nbuG1 VAL 97 HG13 0.06 0.00 -0.11 -0.04 0.97 0.88 1nbuG1 VAL 97 HG23 -0.04 0.00 -0.11 -0.04 0.95 0.76 1nbuG1 HIS 98 H 0.26 0.83 0.35 -0.55 8.41 9.30 1nbuG1 HIS 98 HA 0.08 0.12 0.96 -0.75 4.63 5.03 1nbuG1 HIS 98 HB2 0.06 -0.02 0.19 -0.04 3.26 3.45 1nbuG1 HIS 98 HB3 0.05 -0.01 0.04 -0.04 3.20 3.23 1nbuG1 HIS 98 HD2 0.04 0.25 -0.13 -0.04 6.97 7.08 1nbuG1 HIS 98 HE1 0.03 0.00 -0.13 -0.04 7.75 7.61 1nbuG1 LYS 99 H 0.15 0.68 0.30 -0.55 8.42 9.00 1nbuG1 LYS 99 HA -0.09 0.28 0.96 -0.75 4.32 4.72 1nbuG1 LYS 99 HB2 0.14 -0.05 -0.00 -0.04 1.87 1.91 1nbuG1 LYS 99 HB3 0.10 -0.04 0.27 -0.04 1.79 2.07 1nbuG1 LYS 99 HG2 -0.05 -0.03 -0.03 -0.04 1.46 1.31 1nbuG1 LYS 99 HG3 -0.24 0.11 -0.01 -0.04 1.46 1.28 1nbuG1 LYS 99 HD2 0.27 -0.05 -0.07 -0.04 1.69 1.80 1nbuG1 LYS 99 HD3 0.10 -0.06 -0.00 -0.04 1.68 1.68 1nbuG1 LYS 99 HE2 0.06 -0.03 -0.00 -0.04 2.99 2.98 1nbuG1 LYS 99 HE3 0.11 0.16 -0.07 -0.04 2.99 3.16 1nbuG1 PRO 100 HA 0.05 0.00 0.39 -0.51 4.44 4.37 1nbuG1 PRO 100 HB2 -0.07 0.09 0.06 -0.04 2.28 2.31 1nbuG1 PRO 100 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.09 1nbuG1 PRO 100 HG2 -0.06 0.07 -0.00 -0.04 2.03 1.99 1nbuG1 PRO 100 HG3 -0.03 -0.00 -0.03 -0.04 2.03 1.92 1nbuG1 PRO 100 HD2 -0.08 0.42 0.18 -0.04 3.68 4.15 1nbuG1 PRO 100 HD3 0.06 0.00 -0.24 -0.04 3.65 3.43 1nbuG1 GLN 101 H -0.08 0.14 -0.33 -0.55 8.47 7.65 1nbuG1 GLN 101 HA -0.06 0.32 1.04 -0.75 4.36 4.91 1nbuG1 GLN 101 HB2 -0.08 -0.02 0.08 -0.04 2.15 2.09 1nbuG1 GLN 101 HB3 -0.03 0.03 0.16 -0.04 2.02 2.14 1nbuG1 GLN 101 HG2 -0.07 0.07 -0.15 -0.04 2.40 2.21 1nbuG1 GLN 101 HG3 -0.09 0.01 0.00 -0.04 2.39 2.27 1nbuG1 GLN 101 HE21 -0.01 0.00 0.02 -0.04 6.97 6.93 1nbuG1 GLN 101 HE22 -0.04 0.02 -0.01 -0.04 7.69 7.62 1nbuG1 ALA 102 H 0.19 0.32 -0.32 -0.55 8.40 8.04 1nbuG1 ALA 102 HA 0.08 0.04 0.32 -0.75 4.34 4.03 1nbuG1 ALA 102 HB3 0.16 -0.01 0.08 -0.04 1.41 1.60 1nbuG1 PRO 103 HA 0.12 0.20 0.38 -0.51 4.44 4.62 1nbuG1 PRO 103 HB2 0.21 -0.04 0.22 -0.04 2.28 2.64 1nbuG1 PRO 103 HB3 0.17 0.08 0.12 -0.04 2.02 2.35 1nbuG1 PRO 103 HG2 0.21 -0.06 0.09 -0.04 2.03 2.23 1nbuG1 PRO 103 HG3 0.19 0.03 0.09 -0.04 2.03 2.29 1nbuG1 PRO 103 HD2 0.10 -0.00 0.11 -0.04 3.68 3.85 1nbuG1 PRO 103 HD3 0.09 0.17 0.19 -0.04 3.65 4.06 1nbuG1 ILE 104 H 0.19 0.61 0.03 -0.55 8.25 8.53 1nbuG1 ILE 104 HA 0.05 0.18 0.92 -0.75 4.18 4.58 1nbuG1 ILE 104 HB -0.03 -0.06 0.08 -0.04 1.89 1.84 1nbuG1 ILE 104 HG12 0.09 0.19 -0.01 -0.04 1.49 1.71 1nbuG1 ILE 104 HG13 -0.09 -0.09 -0.19 -0.04 1.21 0.80 1nbuG1 ILE 104 HG23 -0.03 -0.02 -0.21 -0.04 0.93 0.64 1nbuG1 ILE 104 HD13 -0.73 -0.03 -0.10 -0.04 0.88 -0.02 1nbuG1 PRO 105 HA 0.05 0.15 0.41 -0.51 4.44 4.54 1nbuG1 PRO 105 HB2 0.02 0.00 -0.03 -0.04 2.28 2.23 1nbuG1 PRO 105 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1nbuG1 PRO 105 HG2 0.01 -0.01 0.05 -0.04 2.03 2.05 1nbuG1 PRO 105 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1nbuG1 PRO 105 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 1nbuG1 PRO 105 HD3 0.02 0.18 0.20 -0.04 3.65 4.01 1nbuG1 GLN 106 H 0.04 -0.02 -0.22 -0.55 8.47 7.73 1nbuG1 GLN 106 HA 0.07 0.07 0.51 -0.75 4.36 4.25 1nbuG1 GLN 106 HB2 0.01 -0.03 -0.06 -0.04 2.15 2.04 1nbuG1 GLN 106 HB3 0.08 0.06 -0.03 -0.04 2.02 2.10 1nbuG1 GLN 106 HG2 0.01 0.01 -0.00 -0.04 2.40 2.37 1nbuG1 GLN 106 HG3 0.02 0.02 0.01 -0.04 2.39 2.40 1nbuG1 GLN 106 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 1nbuG1 GLN 106 HE22 0.01 0.03 -0.03 -0.04 7.69 7.65 1nbuG1 THR 107 H 0.10 0.08 0.14 -0.55 8.28 8.05 1nbuG1 THR 107 HA 0.10 0.21 0.81 -0.75 4.39 4.75 1nbuG1 THR 107 HB 0.05 -0.06 0.17 -0.04 4.32 4.44 1nbuG1 THR 107 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.10 1nbuG1 PHE 108 H -0.14 0.43 0.16 -0.55 8.34 8.24 1nbuG1 PHE 108 HA 0.01 0.08 0.71 -0.75 4.62 4.67 1nbuG1 PHE 108 HB2 0.02 -0.06 0.03 -0.04 3.15 3.09 1nbuG1 PHE 108 HB3 0.01 0.03 -0.29 -0.04 3.06 2.77 1nbuG1 PHE 108 HD2 0.02 -0.00 -0.41 -0.04 7.28 6.84 1nbuG1 PHE 108 HE2 0.02 0.05 -0.11 -0.04 7.38 7.30 1nbuG1 PHE 108 HZ 0.01 0.04 -0.04 -0.04 7.32 7.29 1nbuG1 ASP 109 H 0.09 0.10 0.15 -0.55 8.40 8.20 1nbuG1 ASP 109 HA -0.14 0.17 0.67 -0.75 4.63 4.57 1nbuG1 ASP 109 HB2 0.04 -0.04 0.15 -0.04 2.71 2.82 1nbuG1 ASP 109 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.65 1nbuG1 ASP 110 H 0.22 0.14 0.10 -0.55 8.40 8.31 1nbuG1 ASP 110 HA 0.15 0.19 0.67 -0.75 4.63 4.88 1nbuG1 ASP 110 HB2 0.07 0.08 -0.38 -0.04 2.71 2.44 1nbuG1 ASP 110 HB3 0.14 -0.05 -0.14 -0.04 2.70 2.61 1nbuG1 VAL 111 H 0.26 0.27 0.06 -0.55 8.24 8.29 1nbuG1 VAL 111 HA 0.10 0.15 0.66 -0.75 4.13 4.28 1nbuG1 VAL 111 HB -0.02 0.05 -0.13 -0.04 2.12 1.98 1nbuG1 VAL 111 HG13 0.08 0.03 -0.04 -0.04 0.97 1.00 1nbuG1 VAL 111 HG23 -0.05 0.01 0.06 -0.04 0.95 0.93 1nbuG1 ALA 112 H 0.02 0.29 0.18 -0.55 8.40 8.35 1nbuG1 ALA 112 HA -0.01 0.23 0.97 -0.75 4.34 4.78 1nbuG1 ALA 112 HB3 -0.23 0.00 -0.22 -0.04 1.41 0.92 1nbuG1 VAL 113 H -0.06 0.54 0.33 -0.55 8.24 8.50 1nbuG1 VAL 113 HA -0.03 0.22 0.93 -0.75 4.13 4.49 1nbuG1 VAL 113 HB -0.02 0.04 0.02 -0.04 2.12 2.12 1nbuG1 VAL 113 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.83 1nbuG1 VAL 113 HG23 -0.03 -0.00 -0.14 -0.04 0.95 0.73 1nbuG1 VAL 114 H -0.02 0.23 0.10 -0.55 8.24 8.00 1nbuG1 VAL 114 HA -0.02 0.35 0.95 -0.75 4.13 4.66 1nbuG1 VAL 114 HB 0.00 0.00 0.08 -0.04 2.12 2.16 1nbuG1 VAL 114 HG13 0.04 0.00 -0.27 -0.04 0.97 0.70 1nbuG1 VAL 114 HG23 -0.03 -0.00 -0.20 -0.04 0.95 0.67 1nbuG1 ILE 115 H -0.00 0.64 0.25 -0.55 8.25 8.60 1nbuG1 ILE 115 HA 0.00 0.13 0.90 -0.75 4.18 4.45 1nbuG1 ILE 115 HB 0.00 0.00 0.05 -0.04 1.89 1.90 1nbuG1 ILE 115 HG12 -0.02 -0.01 -0.03 -0.04 1.49 1.39 1nbuG1 ILE 115 HG13 -0.02 0.07 -0.04 -0.04 1.21 1.19 1nbuG1 ILE 115 HG23 0.00 0.01 -0.17 -0.04 0.93 0.73 1nbuG1 ILE 115 HD13 -0.02 -0.03 -0.22 -0.04 0.88 0.57 1nbuG1 ARG 116 H 0.01 0.20 0.20 -0.55 8.46 8.31 1nbuG1 ARG 116 HA 0.05 0.32 1.13 -0.75 4.34 5.10 1nbuG1 ARG 116 HB2 0.02 -0.04 0.03 -0.04 1.90 1.87 1nbuG1 ARG 116 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.82 1nbuG1 ARG 116 HG2 -0.03 -0.05 -0.28 -0.04 1.67 1.28 1nbuG1 ARG 116 HG3 0.00 0.17 0.15 -0.04 1.67 1.96 1nbuG1 ARG 116 HD2 -0.09 -0.02 -0.04 -0.04 3.22 3.03 1nbuG1 ARG 116 HD3 -0.06 -0.03 -0.05 -0.04 3.22 3.03 1nbuG1 ARG 117 H 0.05 0.60 0.38 -0.55 8.46 8.93 1nbuG1 ARG 117 HA 0.00 0.14 0.61 -0.75 4.34 4.34 1nbuG1 ARG 117 HB2 0.03 -0.02 -0.04 -0.04 1.90 1.83 1nbuG1 ARG 117 HB3 0.02 0.05 0.06 -0.04 1.80 1.88 1nbuG1 ARG 117 HG2 0.01 0.19 -0.57 -0.04 1.67 1.27 1nbuG1 ARG 117 HG3 0.02 -0.08 -0.26 -0.04 1.67 1.31 1nbuG1 ARG 117 HD2 0.01 0.02 -0.06 -0.04 3.22 3.15 1nbuG1 ARG 117 HD3 0.01 0.03 0.06 -0.04 3.22 3.27 1nbuG1 SER 118 H -0.00 0.31 0.21 -0.55 8.46 8.44 1nbuG1 SER 118 HA 0.02 0.17 0.63 -0.75 4.49 4.56 1nbuG1 SER 118 HB2 -0.05 0.11 0.27 -0.04 3.95 4.24 1nbuG1 SER 118 HB3 -0.05 -0.05 -0.46 -0.04 3.93 3.33 1nbuG1 ARG 119 H 0.01 0.50 0.20 -0.55 8.46 8.62 1nbuG1 ARG 119 HA 0.00 0.22 0.84 -0.75 4.34 4.65 1nbuG1 ARG 119 HB2 0.00 -0.03 0.15 -0.04 1.90 1.97 1nbuG1 ARG 119 HB3 0.01 -0.01 0.11 -0.04 1.80 1.87 1nbuG1 ARG 119 HG2 0.04 -0.07 -0.07 -0.04 1.67 1.53 1nbuG1 ARG 119 HG3 0.05 0.05 0.18 -0.04 1.67 1.92 1nbuG1 ARG 119 HD2 0.04 -0.05 0.05 -0.04 3.22 3.23 1nbuG1 ARG 119 HD3 0.03 -0.08 0.03 -0.04 3.22 3.15