============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 17 0.840 4.923 -0.890 0.169 -99.200 -91.000 HIS 40 0.900 0.004 10.345 7.033 -99.200 -91.000 PHE 51 1.000 -3.276 -2.360 -9.337 -99.200 -91.000 TYR 52 0.840 -2.892 -8.444 0.122 -99.200 -91.000 PHE 57 1.000 0.057 -5.750 1.424 -99.200 -91.000 PHE 58 1.000 3.196 -2.098 -7.176 -99.200 -91.000 TRP 60 1.040 1.569 3.836 -7.341 -99.200 -91.000 TRP6 60 1.020 -0.273 2.547 -7.975 -99.200 -91.000 HIS 64 0.900 7.079 17.570 0.024 -99.200 -91.000 HIS 74 0.900 4.473 6.548 10.519 -99.200 -91.000 HIS 81 0.900 4.668 -3.666 5.420 -99.200 -91.000 PHE 97 1.000 -2.795 5.620 -10.429 -99.200 -91.000 TRP 100 1.040 -6.515 4.316 -0.447 -99.200 -91.000 TRP6 100 1.020 -8.633 4.748 0.473 -99.200 -91.000 HIS 101 0.900 -8.275 4.304 -7.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bunA14 LEU 5 HA 0.00 -0.11 0.20 -0.75 4.35 3.69 2bunA14 LEU 5 HB2 0.00 -0.04 0.04 -0.04 1.64 1.61 2bunA14 LEU 5 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.57 2bunA14 LEU 5 HG 0.00 0.25 -0.09 -0.04 1.64 1.76 2bunA14 LEU 5 HD13 0.00 -0.04 0.04 -0.04 0.93 0.89 2bunA14 LEU 5 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 2bunA14 GLU 6 H 0.00 0.03 0.07 -0.55 8.60 8.16 2bunA14 GLU 6 HA 0.00 0.07 0.50 -0.75 4.29 4.12 2bunA14 GLU 6 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 2bunA14 GLU 6 HB3 0.00 0.02 0.05 -0.04 1.99 2.03 2bunA14 GLU 6 HG2 0.00 -0.02 0.03 -0.04 2.34 2.32 2bunA14 GLU 6 HG3 0.00 0.14 0.04 -0.04 2.34 2.48 2bunA14 ALA 7 H 0.00 0.05 0.15 -0.55 8.40 8.06 2bunA14 ALA 7 HA 0.00 0.03 0.42 -0.75 4.34 4.05 2bunA14 ALA 7 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2bunA14 ASP 8 H 0.01 0.07 0.16 -0.55 8.40 8.08 2bunA14 ASP 8 HA 0.00 0.12 0.54 -0.75 4.63 4.53 2bunA14 ASP 8 HB2 0.00 0.08 0.13 -0.04 2.71 2.89 2bunA14 ASP 8 HB3 0.01 -0.03 0.09 -0.04 2.70 2.73 2bunA14 VAL 9 H 0.01 0.14 0.16 -0.55 8.24 7.99 2bunA14 VAL 9 HA 0.01 0.11 0.36 -0.75 4.13 3.85 2bunA14 VAL 9 HB 0.01 0.06 0.08 -0.04 2.12 2.23 2bunA14 VAL 9 HG13 0.00 -0.00 0.07 -0.04 0.97 1.00 2bunA14 VAL 9 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 2bunA14 THR 10 H 0.01 -0.07 -0.33 -0.55 8.28 7.33 2bunA14 THR 10 HA 0.01 0.00 0.22 -0.75 4.39 3.87 2bunA14 THR 10 HB 0.01 -0.25 0.21 -0.04 4.32 4.25 2bunA14 THR 10 HG23 0.01 0.04 -0.08 -0.04 1.22 1.15 2bunA14 MET 11 H 0.02 0.08 0.12 -0.55 8.47 8.14 2bunA14 MET 11 HA 0.02 0.17 0.60 -0.75 4.52 4.56 2bunA14 MET 11 HB2 0.02 -0.11 0.03 -0.04 2.15 2.06 2bunA14 MET 11 HB3 0.03 0.16 -0.05 -0.04 2.03 2.13 2bunA14 MET 11 HG2 0.02 0.02 -0.02 -0.04 2.63 2.60 2bunA14 MET 11 HG3 0.02 0.07 -0.01 -0.04 2.56 2.59 2bunA14 MET 11 HE3 0.01 0.02 -0.03 -0.04 2.10 2.05 2bunA14 THR 12 H 0.02 -0.09 -0.11 -0.55 8.28 7.55 2bunA14 THR 12 HA 0.02 -0.06 0.34 -0.75 4.39 3.93 2bunA14 THR 12 HB 0.02 -0.08 0.01 -0.04 4.32 4.24 2bunA14 THR 12 HG23 0.01 0.05 -0.04 -0.04 1.22 1.21 2bunA14 GLY 13 H 0.02 0.10 0.01 -0.55 8.43 8.01 2bunA14 GLY 13 HA2 0.03 0.01 0.35 -0.51 4.01 3.88 2bunA14 GLY 13 HA3 0.04 0.10 0.60 -0.51 4.01 4.24 2bunA14 SER 14 H 0.04 0.67 -0.16 -0.55 8.46 8.46 2bunA14 SER 14 HA 0.03 0.11 0.50 -0.75 4.49 4.38 2bunA14 SER 14 HB2 0.03 0.00 -0.03 -0.04 3.95 3.91 2bunA14 SER 14 HB3 0.04 -0.07 0.16 -0.04 3.93 4.02 2bunA14 ASP 15 H 0.07 0.16 0.00 -0.55 8.40 8.08 2bunA14 ASP 15 HA 0.05 0.22 0.81 -0.75 4.63 4.96 2bunA14 ASP 15 HB2 0.27 -0.09 0.25 -0.04 2.71 3.11 2bunA14 ASP 15 HB3 0.11 0.11 -0.04 -0.04 2.70 2.85 2bunA14 LEU 16 H 0.05 0.39 0.08 -0.55 8.37 8.35 2bunA14 LEU 16 HA 0.05 0.28 0.87 -0.75 4.35 4.80 2bunA14 LEU 16 HB2 0.06 0.03 -0.44 -0.04 1.64 1.25 2bunA14 LEU 16 HB3 0.06 -0.08 -0.10 -0.04 1.64 1.48 2bunA14 LEU 16 HG 0.06 -0.03 -0.28 -0.04 1.64 1.35 2bunA14 LEU 16 HD13 0.08 0.06 -0.23 -0.04 0.93 0.81 2bunA14 LEU 16 HD23 0.05 -0.05 -0.16 -0.04 0.89 0.70 2bunA14 VAL 17 H 0.04 0.66 0.43 -0.55 8.24 8.81 2bunA14 VAL 17 HA 0.04 0.01 1.16 -0.75 4.13 4.59 2bunA14 VAL 17 HB -0.02 -0.02 -0.02 -0.04 2.12 2.01 2bunA14 VAL 17 HG13 0.02 0.02 -0.20 -0.04 0.97 0.77 2bunA14 VAL 17 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.69 2bunA14 SER 18 H 0.08 0.90 0.36 -0.55 8.46 9.25 2bunA14 SER 18 HA 0.13 0.57 1.10 -0.75 4.49 5.54 2bunA14 SER 18 HB2 0.19 -0.03 0.11 -0.04 3.95 4.18 2bunA14 SER 18 HB3 0.42 0.02 -0.10 -0.04 3.93 4.23 2bunA14 CYS 19 H 0.11 0.36 0.22 -0.55 8.50 8.64 2bunA14 CYS 19 HA 0.08 0.30 1.25 -0.75 4.58 5.47 2bunA14 CYS 19 HB2 0.08 -0.02 0.19 -0.04 2.97 3.17 2bunA14 CYS 19 HB3 0.06 0.03 0.04 -0.04 2.97 3.06 2bunA14 CYS 20 H 0.09 0.86 0.28 -0.55 8.50 9.18 2bunA14 CYS 20 HA 0.06 0.08 1.03 -0.75 4.58 5.00 2bunA14 CYS 20 HB2 0.06 0.01 0.20 -0.04 2.97 3.19 2bunA14 CYS 20 HB3 0.02 0.00 -0.01 -0.04 2.97 2.94 2bunA14 TYR 21 H -0.35 0.76 0.45 -0.55 8.29 8.60 2bunA14 TYR 21 HA -0.05 0.61 1.03 -0.75 4.56 5.39 2bunA14 TYR 21 HB2 -0.09 -0.00 -0.30 -0.04 3.06 2.63 2bunA14 TYR 21 HB3 -0.08 -0.10 -0.14 -0.04 2.98 2.61 2bunA14 TYR 21 HD2 -0.13 0.10 -0.38 -0.04 7.15 6.70 2bunA14 TYR 21 HE2 -0.21 -0.06 -0.18 -0.04 6.85 6.36 2bunA14 ARG 22 H 0.18 0.78 0.32 -0.55 8.46 9.19 2bunA14 ARG 22 HA 0.15 0.12 0.84 -0.75 4.34 4.70 2bunA14 ARG 22 HB2 0.15 -0.00 0.07 -0.04 1.90 2.08 2bunA14 ARG 22 HB3 0.11 0.18 0.25 -0.04 1.80 2.29 2bunA14 ARG 22 HG2 0.09 -0.08 -0.41 -0.04 1.67 1.23 2bunA14 ARG 22 HG3 0.10 -0.00 -0.02 -0.04 1.67 1.71 2bunA14 ARG 22 HD2 0.06 0.02 -0.02 -0.04 3.22 3.24 2bunA14 ARG 22 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.21 2bunA14 SER 23 H 0.10 0.65 0.47 -0.55 8.46 9.13 2bunA14 SER 23 HA 0.07 0.14 0.65 -0.75 4.49 4.59 2bunA14 SER 23 HB2 0.09 -0.26 0.23 -0.04 3.95 3.97 2bunA14 SER 23 HB3 0.06 0.03 0.07 -0.04 3.93 4.05 2bunA14 LEU 24 H 0.09 0.63 0.31 -0.55 8.37 8.86 2bunA14 LEU 24 HA 0.13 0.32 1.13 -0.75 4.35 5.17 2bunA14 LEU 24 HB2 0.07 -0.05 0.15 -0.04 1.64 1.76 2bunA14 LEU 24 HB3 0.07 0.05 0.12 -0.04 1.64 1.85 2bunA14 LEU 24 HG 0.05 0.01 -0.03 -0.04 1.64 1.63 2bunA14 LEU 24 HD13 0.08 0.01 -0.08 -0.04 0.93 0.89 2bunA14 LEU 24 HD23 0.06 -0.02 -0.27 -0.04 0.89 0.63 2bunA14 ALA 25 H 0.18 0.19 -0.02 -0.55 8.40 8.21 2bunA14 ALA 25 HA 0.23 -0.23 0.27 -0.75 4.34 3.86 2bunA14 ALA 25 HB3 -0.52 0.01 0.03 -0.04 1.41 0.89 2bunA14 ALA 26 H 0.14 -0.04 -0.15 -0.55 8.40 7.80 2bunA14 ALA 26 HA 0.07 0.19 0.26 -0.75 4.34 4.10 2bunA14 ALA 26 HB3 0.08 0.05 -0.04 -0.04 1.41 1.46 2bunA14 PRO 27 HA 0.04 0.11 0.41 -0.51 4.44 4.49 2bunA14 PRO 27 HB2 0.03 0.03 0.07 -0.04 2.28 2.37 2bunA14 PRO 27 HB3 0.03 0.05 0.16 -0.04 2.02 2.22 2bunA14 PRO 27 HG2 0.03 -0.01 0.06 -0.04 2.03 2.08 2bunA14 PRO 27 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 2bunA14 PRO 27 HD2 0.05 0.05 0.24 -0.04 3.68 3.98 2bunA14 PRO 27 HD3 0.05 0.25 0.22 -0.04 3.65 4.12 2bunA14 ASP 28 H 0.04 0.00 -0.82 -0.55 8.40 7.07 2bunA14 ASP 28 HA 0.02 0.21 0.66 -0.75 4.63 4.77 2bunA14 ASP 28 HB2 0.02 0.01 0.12 -0.04 2.71 2.81 2bunA14 ASP 28 HB3 0.03 -0.02 0.00 -0.04 2.70 2.67 2bunA14 LEU 29 H 0.04 0.33 -0.34 -0.55 8.37 7.85 2bunA14 LEU 29 HA 0.03 0.04 0.56 -0.75 4.35 4.22 2bunA14 LEU 29 HB2 0.04 0.23 0.03 -0.04 1.64 1.91 2bunA14 LEU 29 HB3 0.05 -0.06 -0.11 -0.04 1.64 1.48 2bunA14 LEU 29 HG 0.06 -0.06 -0.09 -0.04 1.64 1.51 2bunA14 LEU 29 HD13 0.09 0.07 -0.15 -0.04 0.93 0.89 2bunA14 LEU 29 HD23 0.05 -0.02 0.03 -0.04 0.89 0.90 2bunA14 THR 30 H 0.03 0.15 0.21 -0.55 8.28 8.12 2bunA14 THR 30 HA 0.02 0.23 0.89 -0.75 4.39 4.78 2bunA14 THR 30 HB 0.02 -0.26 0.03 -0.04 4.32 4.06 2bunA14 THR 30 HG23 0.01 0.07 -0.01 -0.04 1.22 1.25 2bunA14 LEU 31 H 0.01 0.31 0.14 -0.55 8.37 8.28 2bunA14 LEU 31 HA 0.03 0.10 0.43 -0.75 4.35 4.15 2bunA14 LEU 31 HB2 0.00 0.10 0.14 -0.04 1.64 1.84 2bunA14 LEU 31 HB3 0.01 -0.05 0.16 -0.04 1.64 1.71 2bunA14 LEU 31 HG 0.02 -0.01 -0.19 -0.04 1.64 1.41 2bunA14 LEU 31 HD13 0.00 0.01 0.02 -0.04 0.93 0.91 2bunA14 LEU 31 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2bunA14 ARG 32 H 0.02 0.12 -0.20 -0.55 8.46 7.85 2bunA14 ARG 32 HA 0.02 0.11 0.30 -0.75 4.34 4.02 2bunA14 ARG 32 HB2 0.01 0.03 0.08 -0.04 1.90 1.98 2bunA14 ARG 32 HB3 0.01 0.02 0.06 -0.04 1.80 1.85 2bunA14 ARG 32 HG2 0.01 0.06 -0.01 -0.04 1.67 1.69 2bunA14 ARG 32 HG3 0.01 0.01 -0.12 -0.04 1.67 1.52 2bunA14 ARG 32 HD2 0.01 -0.05 0.06 -0.04 3.22 3.21 2bunA14 ARG 32 HD3 0.01 0.05 0.00 -0.04 3.22 3.25 2bunA14 ASP 33 H 0.02 0.12 -0.42 -0.55 8.40 7.57 2bunA14 ASP 33 HA 0.01 0.09 0.38 -0.75 4.63 4.37 2bunA14 ASP 33 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 2bunA14 ASP 33 HB3 0.03 0.07 0.18 -0.04 2.70 2.94 2bunA14 LEU 34 H 0.05 0.42 -0.10 -0.55 8.37 8.19 2bunA14 LEU 34 HA 0.09 0.05 0.46 -0.75 4.35 4.21 2bunA14 LEU 34 HB2 0.09 0.07 0.12 -0.04 1.64 1.88 2bunA14 LEU 34 HB3 0.15 -0.03 -0.01 -0.04 1.64 1.71 2bunA14 LEU 34 HG 0.19 -0.02 -0.04 -0.04 1.64 1.74 2bunA14 LEU 34 HD13 0.15 -0.00 -0.01 -0.04 0.93 1.04 2bunA14 LEU 34 HD23 0.07 -0.02 -0.15 -0.04 0.89 0.75 2bunA14 LEU 35 H 0.05 0.53 -0.22 -0.55 8.37 8.18 2bunA14 LEU 35 HA 0.07 0.06 0.49 -0.75 4.35 4.22 2bunA14 LEU 35 HB2 0.03 0.08 0.16 -0.04 1.64 1.87 2bunA14 LEU 35 HB3 0.04 -0.00 0.02 -0.04 1.64 1.65 2bunA14 LEU 35 HG 0.03 -0.05 -0.06 -0.04 1.64 1.52 2bunA14 LEU 35 HD13 0.05 0.00 -0.03 -0.04 0.93 0.91 2bunA14 LEU 35 HD23 0.05 0.10 -0.05 -0.04 0.89 0.95 2bunA14 ASP 36 H 0.02 0.60 -0.07 -0.55 8.40 8.40 2bunA14 ASP 36 HA 0.00 0.04 0.51 -0.75 4.63 4.43 2bunA14 ASP 36 HB2 0.00 0.04 0.16 -0.04 2.71 2.87 2bunA14 ASP 36 HB3 -0.01 -0.01 0.00 -0.04 2.70 2.64 2bunA14 ILE 37 H 0.02 0.65 -0.17 -0.55 8.25 8.20 2bunA14 ILE 37 HA -0.03 0.02 0.48 -0.75 4.18 3.90 2bunA14 ILE 37 HB 0.06 0.13 0.28 -0.04 1.89 2.32 2bunA14 ILE 37 HG12 -0.03 -0.04 0.03 -0.04 1.49 1.41 2bunA14 ILE 37 HG13 -0.00 0.07 0.08 -0.04 1.21 1.31 2bunA14 ILE 37 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 2bunA14 ILE 37 HD13 0.05 -0.04 -0.10 -0.04 0.88 0.74 2bunA14 VAL 38 H 0.06 0.74 -0.05 -0.55 8.24 8.44 2bunA14 VAL 38 HA -0.01 -0.03 0.22 -0.75 4.13 3.56 2bunA14 VAL 38 HB 0.16 0.03 0.12 -0.04 2.12 2.39 2bunA14 VAL 38 HG13 0.13 0.03 0.08 -0.04 0.97 1.16 2bunA14 VAL 38 HG23 0.37 -0.01 -0.04 -0.04 0.95 1.23 2bunA14 GLU 39 H 0.01 0.60 -0.17 -0.55 8.60 8.50 2bunA14 GLU 39 HA -0.04 0.02 0.41 -0.75 4.29 3.92 2bunA14 GLU 39 HB2 -0.01 0.07 0.13 -0.04 2.09 2.24 2bunA14 GLU 39 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.94 2bunA14 GLU 39 HG2 0.04 -0.04 0.02 -0.04 2.34 2.31 2bunA14 GLU 39 HG3 0.04 0.21 0.09 -0.04 2.34 2.63 2bunA14 THR 40 H -0.05 0.51 -0.22 -0.55 8.28 7.97 2bunA14 THR 40 HA -0.07 0.04 0.53 -0.75 4.39 4.13 2bunA14 THR 40 HB -0.08 0.08 0.18 -0.04 4.32 4.46 2bunA14 THR 40 HG23 -0.10 -0.03 -0.02 -0.04 1.22 1.04 2bunA14 SER 41 H -0.11 0.77 0.01 -0.55 8.46 8.58 2bunA14 SER 41 HA -0.11 -0.01 0.28 -0.75 4.49 3.91 2bunA14 SER 41 HB2 -0.09 0.04 -0.00 -0.04 3.95 3.86 2bunA14 SER 41 HB3 -0.19 0.05 0.13 -0.04 3.93 3.89 2bunA14 GLN 42 H -0.40 0.72 -0.07 -0.55 8.47 8.17 2bunA14 GLN 42 HA -0.88 0.00 0.26 -0.75 4.36 2.99 2bunA14 GLN 42 HB2 -1.66 -0.03 0.06 -0.04 2.15 0.48 2bunA14 GLN 42 HB3 -1.67 0.05 0.10 -0.04 2.02 0.45 2bunA14 GLN 42 HG2 -0.31 0.02 0.02 -0.04 2.40 2.09 2bunA14 GLN 42 HG3 -0.31 -0.02 0.06 -0.04 2.39 2.09 2bunA14 GLN 42 HE21 -0.02 0.02 0.01 -0.04 6.97 6.93 2bunA14 GLN 42 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.64 2bunA14 ALA 43 H -0.22 0.33 -0.37 -0.55 8.40 7.59 2bunA14 ALA 43 HA -0.12 0.03 0.38 -0.75 4.34 3.88 2bunA14 ALA 43 HB3 -0.07 0.05 0.13 -0.04 1.41 1.48 2bunA14 HIS 44 H -0.04 0.47 -0.13 -0.55 8.41 8.16 2bunA14 HIS 44 HA -0.07 0.05 0.60 -0.75 4.63 4.45 2bunA14 HIS 44 HB2 -0.08 0.02 0.10 -0.04 3.26 3.26 2bunA14 HIS 44 HB3 -0.10 0.13 0.13 -0.04 3.20 3.32 2bunA14 HIS 44 HD2 -0.01 0.01 0.03 -0.04 6.97 6.95 2bunA14 HIS 44 HE1 0.03 0.03 -0.03 -0.04 7.75 7.74 2bunA14 ASN 45 H -0.14 0.61 -0.08 -0.55 8.53 8.38 2bunA14 ASN 45 HA -0.22 -0.04 0.41 -0.75 4.76 4.15 2bunA14 ASN 45 HB2 -0.31 0.05 0.14 -0.04 2.88 2.72 2bunA14 ASN 45 HB3 -0.14 0.14 -0.04 -0.04 2.79 2.70 2bunA14 ASN 45 HD21 -0.12 0.01 -0.19 -0.04 7.03 6.70 2bunA14 ASN 45 HD22 -0.08 -0.04 -0.12 -0.04 7.74 7.45 2bunA14 ALA 46 H -0.17 0.72 -0.05 -0.55 8.40 8.36 2bunA14 ALA 46 HA -0.05 0.07 0.39 -0.75 4.34 4.00 2bunA14 ALA 46 HB3 -0.06 0.01 0.13 -0.04 1.41 1.45 2bunA14 ARG 47 H -0.11 0.37 -0.30 -0.55 8.46 7.87 2bunA14 ARG 47 HA -0.06 0.03 0.48 -0.75 4.34 4.04 2bunA14 ARG 47 HB2 -0.05 0.19 0.24 -0.04 1.90 2.23 2bunA14 ARG 47 HB3 -0.11 0.06 0.18 -0.04 1.80 1.90 2bunA14 ARG 47 HG2 -0.03 -0.03 0.08 -0.04 1.67 1.65 2bunA14 ARG 47 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 2bunA14 ARG 47 HD2 -0.04 0.03 -0.07 -0.04 3.22 3.09 2bunA14 ARG 47 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.12 2bunA14 ALA 48 H -0.27 0.78 -0.00 -0.55 8.40 8.36 2bunA14 ALA 48 HA -0.12 0.08 0.53 -0.75 4.34 4.07 2bunA14 ALA 48 HB3 -0.39 -0.05 0.13 -0.04 1.41 1.06 2bunA14 GLN 49 H -0.09 0.27 -0.74 -0.55 8.47 7.36 2bunA14 GLN 49 HA -0.03 0.11 0.27 -0.75 4.36 3.96 2bunA14 GLN 49 HB2 -0.01 0.07 0.21 -0.04 2.15 2.38 2bunA14 GLN 49 HB3 -0.01 -0.08 0.19 -0.04 2.02 2.08 2bunA14 GLN 49 HG2 -0.02 -0.06 0.00 -0.04 2.40 2.29 2bunA14 GLN 49 HG3 -0.04 0.16 -0.27 -0.04 2.39 2.20 2bunA14 GLN 49 HE21 -0.04 0.34 0.07 -0.04 6.97 7.30 2bunA14 GLN 49 HE22 -0.04 -0.12 0.02 -0.04 7.69 7.51 2bunA14 LEU 50 H -0.08 0.50 -0.09 -0.55 8.37 8.16 2bunA14 LEU 50 HA -0.01 0.19 0.76 -0.75 4.35 4.54 2bunA14 LEU 50 HB2 -0.10 -0.01 0.15 -0.04 1.64 1.64 2bunA14 LEU 50 HB3 -0.05 -0.04 -0.10 -0.04 1.64 1.42 2bunA14 LEU 50 HG -0.01 0.03 -0.20 -0.04 1.64 1.41 2bunA14 LEU 50 HD13 -0.04 -0.04 -0.15 -0.04 0.93 0.66 2bunA14 LEU 50 HD23 -0.02 -0.03 -0.20 -0.04 0.89 0.60 2bunA14 THR 51 H 0.01 0.58 0.42 -0.55 8.28 8.74 2bunA14 THR 51 HA 0.08 0.11 0.62 -0.75 4.39 4.44 2bunA14 THR 51 HB 0.10 0.16 -0.62 -0.04 4.32 3.92 2bunA14 THR 51 HG23 0.05 0.08 -0.23 -0.04 1.22 1.08 2bunA14 GLY 52 H 0.09 0.50 0.04 -0.55 8.43 8.51 2bunA14 GLY 52 HA2 -0.10 0.06 0.31 -0.51 4.01 3.76 2bunA14 GLY 52 HA3 -0.53 0.05 0.84 -0.51 4.01 3.87 2bunA14 ALA 53 H -0.82 0.62 0.45 -0.55 8.40 8.11 2bunA14 ALA 53 HA -0.30 0.13 0.53 -0.75 4.34 3.95 2bunA14 ALA 53 HB3 -0.86 0.05 0.12 -0.04 1.41 0.69 2bunA14 LEU 54 H -0.31 0.26 0.14 -0.55 8.37 7.91 2bunA14 LEU 54 HA 0.28 0.07 0.56 -0.75 4.35 4.50 2bunA14 LEU 54 HB2 0.07 0.22 0.28 -0.04 1.64 2.17 2bunA14 LEU 54 HB3 -0.03 0.09 0.13 -0.04 1.64 1.79 2bunA14 LEU 54 HG 0.02 0.07 0.10 -0.04 1.64 1.79 2bunA14 LEU 54 HD13 0.23 -0.03 -0.19 -0.04 0.93 0.89 2bunA14 LEU 54 HD23 0.17 0.01 -0.05 -0.04 0.89 0.98 2bunA14 PHE 55 H 0.45 0.84 0.28 -0.55 8.34 9.35 2bunA14 PHE 55 HA 0.22 0.08 0.97 -0.75 4.62 5.13 2bunA14 PHE 55 HB2 0.24 0.00 0.14 -0.04 3.15 3.50 2bunA14 PHE 55 HB3 0.14 0.03 0.01 -0.04 3.06 3.20 2bunA14 PHE 55 HD2 0.23 0.00 -0.08 -0.04 7.28 7.39 2bunA14 PHE 55 HE2 0.13 0.00 -0.09 -0.04 7.38 7.39 2bunA14 PHE 55 HZ 0.16 0.01 -0.07 -0.04 7.32 7.38 2bunA14 TYR 56 H 0.34 0.14 0.14 -0.55 8.29 8.37 2bunA14 TYR 56 HA 0.28 0.22 1.15 -0.75 4.56 5.45 2bunA14 TYR 56 HB2 0.32 -0.01 -0.01 -0.04 3.06 3.32 2bunA14 TYR 56 HB3 0.11 -0.06 0.11 -0.04 2.98 3.10 2bunA14 TYR 56 HD2 -0.02 0.11 -0.10 -0.04 7.15 7.10 2bunA14 TYR 56 HE2 -0.25 -0.10 -0.12 -0.04 6.85 6.34 2bunA14 SER 57 H 0.45 0.79 0.30 -0.55 8.46 9.46 2bunA14 SER 57 HA 0.06 0.13 0.76 -0.75 4.49 4.69 2bunA14 SER 57 HB2 0.14 0.03 0.03 -0.04 3.95 4.12 2bunA14 SER 57 HB3 0.08 0.00 0.05 -0.04 3.93 4.02 2bunA14 GLN 58 H -0.00 0.16 0.05 -0.55 8.47 8.13 2bunA14 GLN 58 HA 0.05 0.01 0.27 -0.75 4.36 3.93 2bunA14 GLN 58 HB2 -0.08 -0.00 0.09 -0.04 2.15 2.12 2bunA14 GLN 58 HB3 -0.00 0.00 0.22 -0.04 2.02 2.19 2bunA14 GLN 58 HG2 0.02 0.02 -0.08 -0.04 2.40 2.32 2bunA14 GLN 58 HG3 0.00 0.02 -0.04 -0.04 2.39 2.32 2bunA14 GLN 58 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 2bunA14 GLN 58 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 2bunA14 GLY 59 H 0.29 0.18 0.12 -0.55 8.43 8.48 2bunA14 GLY 59 HA2 0.09 0.17 0.91 -0.51 4.01 4.68 2bunA14 GLY 59 HA3 0.10 0.08 0.30 -0.51 4.01 3.98 2bunA14 VAL 60 H 0.12 0.16 -0.14 -0.55 8.24 7.83 2bunA14 VAL 60 HA 0.14 0.14 0.81 -0.75 4.13 4.47 2bunA14 VAL 60 HB 0.09 -0.00 0.08 -0.04 2.12 2.25 2bunA14 VAL 60 HG13 0.10 -0.01 0.06 -0.04 0.97 1.08 2bunA14 VAL 60 HG23 0.12 0.01 -0.08 -0.04 0.95 0.95 2bunA14 PHE 61 H 0.24 0.77 0.58 -0.55 8.34 9.37 2bunA14 PHE 61 HA -0.08 0.05 0.86 -0.75 4.62 4.70 2bunA14 PHE 61 HB2 -0.23 -0.07 0.12 -0.04 3.15 2.93 2bunA14 PHE 61 HB3 -0.07 -0.07 0.23 -0.04 3.06 3.10 2bunA14 PHE 61 HD2 -0.20 -0.07 0.03 -0.04 7.28 6.99 2bunA14 PHE 61 HE2 -0.04 0.04 0.01 -0.04 7.38 7.34 2bunA14 PHE 61 HZ -0.04 0.03 -0.02 -0.04 7.32 7.24 2bunA14 PHE 62 H 0.37 0.56 0.31 -0.55 8.34 9.03 2bunA14 PHE 62 HA -0.14 0.36 1.21 -0.75 4.62 5.30 2bunA14 PHE 62 HB2 0.05 -0.04 0.01 -0.04 3.15 3.12 2bunA14 PHE 62 HB3 0.16 0.08 0.25 -0.04 3.06 3.51 2bunA14 PHE 62 HD2 0.15 -0.09 -0.13 -0.04 7.28 7.16 2bunA14 PHE 62 HE2 -0.32 0.00 -0.21 -0.04 7.38 6.82 2bunA14 PHE 62 HZ -0.38 -0.03 -0.14 -0.04 7.32 6.73 2bunA14 GLN 63 H -0.99 0.63 0.32 -0.55 8.47 7.88 2bunA14 GLN 63 HA -0.12 0.07 1.02 -0.75 4.36 4.57 2bunA14 GLN 63 HB2 -0.95 -0.01 -0.01 -0.04 2.15 1.13 2bunA14 GLN 63 HB3 -0.24 0.08 0.08 -0.04 2.02 1.89 2bunA14 GLN 63 HG2 -0.16 0.01 -0.15 -0.04 2.40 2.06 2bunA14 GLN 63 HG3 -0.76 -0.06 -0.41 -0.04 2.39 1.12 2bunA14 GLN 63 HE21 0.07 -0.04 -0.10 -0.04 6.97 6.86 2bunA14 GLN 63 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.56 2bunA14 TRP 64 H 0.01 0.59 0.44 -0.55 7.97 8.46 2bunA14 TRP 64 HA -0.21 0.30 0.75 -0.75 4.62 4.71 2bunA14 TRP 64 HB2 -0.12 0.07 0.03 -0.04 3.23 3.17 2bunA14 TRP 64 HB3 -0.43 -0.04 -0.06 -0.04 3.23 2.67 2bunA14 TRP 64 HD1 -0.02 -0.01 -0.25 -0.04 7.22 6.90 2bunA14 TRP 64 HE1 -0.10 -0.04 -0.18 -0.04 10.20 9.83 2bunA14 TRP 64 HE3 -0.11 -0.08 -0.16 -0.04 7.59 7.20 2bunA14 TRP 64 HZ2 -2.02 0.00 -0.16 -0.04 7.44 5.23 2bunA14 TRP 64 HZ3 -0.11 -0.06 -0.37 -0.04 7.13 6.55 2bunA14 TRP 64 HH2 -0.38 0.03 -0.14 -0.04 7.19 6.65 2bunA14 LEU 65 H 0.10 0.43 0.30 -0.55 8.37 8.65 2bunA14 LEU 65 HA -0.31 0.18 1.07 -0.75 4.35 4.54 2bunA14 LEU 65 HB2 -0.05 0.08 -0.01 -0.04 1.64 1.62 2bunA14 LEU 65 HB3 -0.06 0.03 -0.15 -0.04 1.64 1.42 2bunA14 LEU 65 HG 0.03 -0.10 0.02 -0.04 1.64 1.55 2bunA14 LEU 65 HD13 0.03 0.01 -0.10 -0.04 0.93 0.83 2bunA14 LEU 65 HD23 0.09 0.03 -0.02 -0.04 0.89 0.95 2bunA14 GLU 66 H -0.10 0.98 0.43 -0.55 8.60 9.37 2bunA14 GLU 66 HA 0.07 0.31 1.11 -0.75 4.29 5.03 2bunA14 GLU 66 HB2 0.05 -0.04 0.19 -0.04 2.09 2.25 2bunA14 GLU 66 HB3 0.10 -0.07 0.05 -0.04 1.99 2.02 2bunA14 GLU 66 HG2 0.20 0.04 -0.14 -0.04 2.34 2.40 2bunA14 GLU 66 HG3 -0.02 0.10 -0.16 -0.04 2.34 2.22 2bunA14 GLY 67 H 0.04 0.75 0.44 -0.55 8.43 9.11 2bunA14 GLY 67 HA2 0.02 0.05 0.32 -0.51 4.01 3.90 2bunA14 GLY 67 HA3 0.04 0.19 0.42 -0.51 4.01 4.15 2bunA14 HIS 68 H 0.11 0.26 0.19 -0.55 8.41 8.42 2bunA14 HIS 68 HA 0.02 0.47 0.95 -0.75 4.63 5.31 2bunA14 HIS 68 HB2 0.00 0.11 0.23 -0.04 3.26 3.57 2bunA14 HIS 68 HB3 -0.00 -0.03 0.23 -0.04 3.20 3.36 2bunA14 HIS 68 HD2 0.00 -0.11 -0.03 -0.04 6.97 6.78 2bunA14 HIS 68 HE1 0.01 0.04 0.03 -0.04 7.75 7.77 2bunA14 PRO 69 HA -0.11 0.04 0.21 -0.51 4.44 4.07 2bunA14 PRO 69 HB2 -0.23 0.04 -0.01 -0.04 2.28 2.05 2bunA14 PRO 69 HB3 -0.13 0.05 0.03 -0.04 2.02 1.93 2bunA14 PRO 69 HG2 -0.62 0.02 0.05 -0.04 2.03 1.44 2bunA14 PRO 69 HG3 -0.16 0.10 -0.02 -0.04 2.03 1.91 2bunA14 PRO 69 HD2 -0.32 0.43 0.16 -0.04 3.68 3.90 2bunA14 PRO 69 HD3 -0.12 0.08 -0.14 -0.04 3.65 3.43 2bunA14 ALA 70 H -0.45 0.19 -0.23 -0.55 8.40 7.37 2bunA14 ALA 70 HA -0.03 0.08 0.41 -0.75 4.34 4.05 2bunA14 ALA 70 HB3 0.09 0.04 0.05 -0.04 1.41 1.55 2bunA14 ALA 71 H 0.08 0.53 -0.04 -0.55 8.40 8.42 2bunA14 ALA 71 HA 0.09 0.10 0.53 -0.75 4.34 4.31 2bunA14 ALA 71 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 2bunA14 VAL 72 H 0.01 0.35 -0.31 -0.55 8.24 7.73 2bunA14 VAL 72 HA 0.03 0.06 0.30 -0.75 4.13 3.77 2bunA14 VAL 72 HB -0.01 0.12 -0.06 -0.04 2.12 2.12 2bunA14 VAL 72 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.85 2bunA14 VAL 72 HG23 -0.01 -0.00 -0.39 -0.04 0.95 0.51 2bunA14 ALA 73 H -0.02 0.57 -0.17 -0.55 8.40 8.23 2bunA14 ALA 73 HA -0.04 0.00 0.39 -0.75 4.34 3.94 2bunA14 ALA 73 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 2bunA14 GLU 74 H -0.01 0.54 -0.29 -0.55 8.60 8.29 2bunA14 GLU 74 HA -0.18 0.02 0.55 -0.75 4.29 3.93 2bunA14 GLU 74 HB2 0.01 0.09 0.20 -0.04 2.09 2.35 2bunA14 GLU 74 HB3 0.08 0.12 0.15 -0.04 1.99 2.31 2bunA14 GLU 74 HG2 -0.35 -0.05 -0.07 -0.04 2.34 1.83 2bunA14 GLU 74 HG3 -0.07 -0.01 0.04 -0.04 2.34 2.25 2bunA14 VAL 75 H 0.04 0.53 -0.24 -0.55 8.24 8.02 2bunA14 VAL 75 HA 0.15 0.01 0.36 -0.75 4.13 3.89 2bunA14 VAL 75 HB 0.05 0.23 0.21 -0.04 2.12 2.56 2bunA14 VAL 75 HG13 0.05 -0.03 -0.14 -0.04 0.97 0.81 2bunA14 VAL 75 HG23 0.18 0.04 -0.00 -0.04 0.95 1.12 2bunA14 MET 76 H -0.03 0.70 0.01 -0.55 8.47 8.60 2bunA14 MET 76 HA -0.09 -0.03 0.37 -0.75 4.52 4.02 2bunA14 MET 76 HB2 -0.06 0.08 0.18 -0.04 2.15 2.31 2bunA14 MET 76 HB3 -0.07 -0.03 -0.01 -0.04 2.03 1.87 2bunA14 MET 76 HG2 -0.03 0.26 0.03 -0.04 2.63 2.85 2bunA14 MET 76 HG3 -0.03 -0.07 -0.14 -0.04 2.56 2.28 2bunA14 MET 76 HE3 -0.17 -0.00 -0.10 -0.04 2.10 1.79 2bunA14 SER 77 H -0.11 0.86 -0.15 -0.55 8.46 8.52 2bunA14 SER 77 HA -0.08 -0.02 0.31 -0.75 4.49 3.94 2bunA14 SER 77 HB2 -0.26 0.11 0.18 -0.04 3.95 3.94 2bunA14 SER 77 HB3 -0.13 -0.06 0.05 -0.04 3.93 3.76 2bunA14 HIS 78 H -0.23 0.60 -0.21 -0.55 8.41 8.02 2bunA14 HIS 78 HA -0.05 0.01 0.36 -0.75 4.63 4.20 2bunA14 HIS 78 HB2 -0.07 0.10 0.15 -0.04 3.26 3.40 2bunA14 HIS 78 HB3 -0.07 -0.07 -0.01 -0.04 3.20 3.01 2bunA14 HIS 78 HD2 -0.15 -0.07 -0.18 -0.04 6.97 6.53 2bunA14 HIS 78 HE1 -0.09 -0.03 -0.03 -0.04 7.75 7.56 2bunA14 ILE 79 H 0.04 0.64 -0.11 -0.55 8.25 8.27 2bunA14 ILE 79 HA 0.05 -0.06 0.26 -0.75 4.18 3.68 2bunA14 ILE 79 HB -0.04 0.26 0.14 -0.04 1.89 2.21 2bunA14 ILE 79 HG12 0.04 -0.10 -0.05 -0.04 1.49 1.34 2bunA14 ILE 79 HG13 0.03 0.04 -0.01 -0.04 1.21 1.22 2bunA14 ILE 79 HG23 -0.21 -0.04 -0.19 -0.04 0.93 0.45 2bunA14 ILE 79 HD13 0.05 -0.03 -0.14 -0.04 0.88 0.72 2bunA14 GLN 80 H -0.05 0.93 0.03 -0.55 8.47 8.84 2bunA14 GLN 80 HA -0.07 0.05 0.61 -0.75 4.36 4.19 2bunA14 GLN 80 HB2 -0.05 0.10 0.03 -0.04 2.15 2.19 2bunA14 GLN 80 HB3 -0.06 -0.06 0.12 -0.04 2.02 1.99 2bunA14 GLN 80 HG2 -0.12 0.09 0.08 -0.04 2.40 2.41 2bunA14 GLN 80 HG3 -0.09 -0.11 -0.02 -0.04 2.39 2.14 2bunA14 GLN 80 HE21 -0.12 0.17 0.20 -0.04 6.97 7.18 2bunA14 GLN 80 HE22 -0.08 -0.07 0.07 -0.04 7.69 7.57 2bunA14 ARG 81 H 0.01 0.41 -0.55 -0.55 8.46 7.77 2bunA14 ARG 81 HA 0.01 0.09 0.73 -0.75 4.34 4.41 2bunA14 ARG 81 HB2 0.02 0.30 0.19 -0.04 1.90 2.38 2bunA14 ARG 81 HB3 0.01 -0.10 0.21 -0.04 1.80 1.89 2bunA14 ARG 81 HG2 0.01 -0.07 0.05 -0.04 1.67 1.61 2bunA14 ARG 81 HG3 0.00 -0.05 0.06 -0.04 1.67 1.64 2bunA14 ARG 81 HD2 -0.01 -0.07 -0.24 -0.04 3.22 2.86 2bunA14 ARG 81 HD3 -0.01 0.55 0.09 -0.04 3.22 3.81 2bunA14 ASP 82 H 0.06 0.11 -1.03 -0.55 8.40 6.99 2bunA14 ASP 82 HA 0.15 -0.10 0.32 -0.75 4.63 4.26 2bunA14 ASP 82 HB2 0.26 0.11 -0.00 -0.04 2.71 3.03 2bunA14 ASP 82 HB3 0.04 0.13 -0.08 -0.04 2.70 2.74 2bunA14 ARG 83 H 0.15 -0.11 0.12 -0.55 8.46 8.08 2bunA14 ARG 83 HA 0.05 0.10 0.61 -0.75 4.34 4.35 2bunA14 ARG 83 HB2 0.01 -0.04 0.00 -0.04 1.90 1.84 2bunA14 ARG 83 HB3 0.02 0.29 -0.17 -0.04 1.80 1.90 2bunA14 ARG 83 HG2 0.01 -0.13 -0.15 -0.04 1.67 1.35 2bunA14 ARG 83 HG3 -0.02 -0.06 -0.12 -0.04 1.67 1.44 2bunA14 ARG 83 HD2 0.01 0.31 -0.05 -0.04 3.22 3.44 2bunA14 ARG 83 HD3 -0.01 -0.05 -0.07 -0.04 3.22 3.04 2bunA14 ARG 84 H -0.02 0.17 0.14 -0.55 8.46 8.19 2bunA14 ARG 84 HA 0.01 0.17 0.63 -0.75 4.34 4.40 2bunA14 ARG 84 HB2 -0.18 0.05 0.07 -0.04 1.90 1.79 2bunA14 ARG 84 HB3 -0.12 -0.01 0.19 -0.04 1.80 1.81 2bunA14 ARG 84 HG2 -0.06 0.02 0.00 -0.04 1.67 1.60 2bunA14 ARG 84 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 2bunA14 ARG 84 HD2 -0.02 0.01 -0.21 -0.04 3.22 2.96 2bunA14 ARG 84 HD3 -0.05 0.06 -0.07 -0.04 3.22 3.13 2bunA14 HIS 85 H 0.21 0.20 -0.21 -0.55 8.41 8.07 2bunA14 HIS 85 HA 0.18 -0.05 0.27 -0.75 4.63 4.27 2bunA14 HIS 85 HB2 0.20 -0.20 0.16 -0.04 3.26 3.38 2bunA14 HIS 85 HB3 0.34 0.19 0.18 -0.04 3.20 3.86 2bunA14 HIS 85 HD2 -0.03 0.01 -0.10 -0.04 6.97 6.80 2bunA14 HIS 85 HE1 -0.07 0.67 0.08 -0.04 7.75 8.39 2bunA14 SER 86 H 0.23 0.16 0.01 -0.55 8.46 8.32 2bunA14 SER 86 HA 0.08 0.31 0.97 -0.75 4.49 5.10 2bunA14 SER 86 HB2 0.12 -0.15 -0.44 -0.04 3.95 3.44 2bunA14 SER 86 HB3 0.07 0.06 0.01 -0.04 3.93 4.03 2bunA14 ASN 87 H 0.01 0.28 -0.02 -0.55 8.53 8.25 2bunA14 ASN 87 HA -0.03 0.11 0.36 -0.75 4.76 4.45 2bunA14 ASN 87 HB2 0.00 0.05 0.08 -0.04 2.88 2.98 2bunA14 ASN 87 HB3 -0.01 0.05 -0.01 -0.04 2.79 2.78 2bunA14 ASN 87 HD21 0.03 -0.04 -0.33 -0.04 7.03 6.65 2bunA14 ASN 87 HD22 0.03 0.06 -0.08 -0.04 7.74 7.71 2bunA14 VAL 88 H -0.14 0.29 -0.58 -0.55 8.24 7.26 2bunA14 VAL 88 HA -0.15 0.23 0.45 -0.75 4.13 3.90 2bunA14 VAL 88 HB -1.10 -0.13 -0.08 -0.04 2.12 0.77 2bunA14 VAL 88 HG13 -0.35 0.01 -0.19 -0.04 0.97 0.41 2bunA14 VAL 88 HG23 -0.93 -0.00 -0.17 -0.04 0.95 -0.20 2bunA14 GLU 89 H -0.00 0.59 0.14 -0.55 8.60 8.78 2bunA14 GLU 89 HA -0.06 0.18 0.90 -0.75 4.29 4.55 2bunA14 GLU 89 HB2 -0.01 -0.01 -0.04 -0.04 2.09 1.99 2bunA14 GLU 89 HB3 0.03 -0.01 0.16 -0.04 1.99 2.13 2bunA14 GLU 89 HG2 0.01 0.01 -0.01 -0.04 2.34 2.30 2bunA14 GLU 89 HG3 0.01 -0.06 -0.09 -0.04 2.34 2.16 2bunA14 ILE 90 H -0.08 0.36 0.10 -0.55 8.25 8.08 2bunA14 ILE 90 HA 0.08 0.03 0.33 -0.75 4.18 3.87 2bunA14 ILE 90 HB -0.01 -0.11 0.01 -0.04 1.89 1.73 2bunA14 ILE 90 HG12 -0.08 0.04 0.14 -0.04 1.49 1.56 2bunA14 ILE 90 HG13 -0.07 0.01 0.00 -0.04 1.21 1.12 2bunA14 ILE 90 HG23 0.01 0.03 -0.16 -0.04 0.93 0.77 2bunA14 ILE 90 HD13 -0.23 0.00 -0.07 -0.04 0.88 0.55 2bunA14 LEU 91 H 0.01 0.09 -0.13 -0.55 8.37 7.80 2bunA14 LEU 91 HA 0.02 -0.01 0.32 -0.75 4.35 3.93 2bunA14 LEU 91 HB2 0.07 0.31 0.12 -0.04 1.64 2.10 2bunA14 LEU 91 HB3 0.04 -0.03 0.04 -0.04 1.64 1.64 2bunA14 LEU 91 HG 0.04 -0.01 -0.31 -0.04 1.64 1.32 2bunA14 LEU 91 HD13 0.06 -0.00 -0.02 -0.04 0.93 0.93 2bunA14 LEU 91 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2bunA14 ALA 92 H 0.05 0.65 -0.74 -0.55 8.40 7.82 2bunA14 ALA 92 HA 0.03 0.16 0.99 -0.75 4.34 4.76 2bunA14 ALA 92 HB3 0.05 0.05 0.05 -0.04 1.41 1.52 2bunA14 GLU 93 H 0.03 0.28 0.07 -0.55 8.60 8.43 2bunA14 GLU 93 HA 0.05 0.27 0.95 -0.75 4.29 4.81 2bunA14 GLU 93 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 2bunA14 GLU 93 HB3 0.02 -0.00 -0.01 -0.04 1.99 1.96 2bunA14 GLU 93 HG2 0.02 0.02 -0.05 -0.04 2.34 2.30 2bunA14 GLU 93 HG3 0.02 -0.09 -0.40 -0.04 2.34 1.82 2bunA14 GLU 94 H 0.06 0.82 0.27 -0.55 8.60 9.20 2bunA14 GLU 94 HA 0.03 0.21 1.06 -0.75 4.29 4.84 2bunA14 GLU 94 HB2 0.05 0.06 -0.01 -0.04 2.09 2.15 2bunA14 GLU 94 HB3 0.04 0.02 -0.06 -0.04 1.99 1.94 2bunA14 GLU 94 HG2 0.08 0.18 0.09 -0.04 2.34 2.66 2bunA14 GLU 94 HG3 0.10 -0.12 -0.03 -0.04 2.34 2.25 2bunA14 SER 95 H 0.03 0.19 0.17 -0.55 8.46 8.31 2bunA14 SER 95 HA 0.03 0.07 0.95 -0.75 4.49 4.79 2bunA14 SER 95 HB2 0.02 -0.02 0.20 -0.04 3.95 4.11 2bunA14 SER 95 HB3 0.02 0.14 0.11 -0.04 3.93 4.16 2bunA14 ILE 96 H 0.05 0.43 0.13 -0.55 8.25 8.31 2bunA14 ILE 96 HA 0.07 0.22 0.77 -0.75 4.18 4.48 2bunA14 ILE 96 HB 0.10 -0.28 0.11 -0.04 1.89 1.78 2bunA14 ILE 96 HG12 0.09 -0.05 -0.39 -0.04 1.49 1.10 2bunA14 ILE 96 HG13 0.07 -0.02 -0.56 -0.04 1.21 0.67 2bunA14 ILE 96 HG23 0.12 0.05 -0.25 -0.04 0.93 0.81 2bunA14 ILE 96 HD13 0.13 -0.00 -0.12 -0.04 0.88 0.85 2bunA14 ALA 97 H 0.07 0.20 0.10 -0.55 8.40 8.22 2bunA14 ALA 97 HA 0.05 0.19 0.84 -0.75 4.34 4.66 2bunA14 ALA 97 HB3 0.04 0.04 -0.14 -0.04 1.41 1.31 2bunA14 LYS 98 H 0.08 -0.12 -0.08 -0.55 8.42 7.75 2bunA14 LYS 98 HA 0.12 -0.06 0.20 -0.75 4.32 3.83 2bunA14 LYS 98 HB2 0.07 -0.06 -0.29 -0.04 1.87 1.55 2bunA14 LYS 98 HB3 0.06 0.39 -0.04 -0.04 1.79 2.16 2bunA14 LYS 98 HG2 0.10 -0.15 0.06 -0.04 1.46 1.42 2bunA14 LYS 98 HG3 0.07 0.04 -0.12 -0.04 1.46 1.41 2bunA14 LYS 98 HD2 0.05 0.18 0.07 -0.04 1.69 1.95 2bunA14 LYS 98 HD3 0.06 -0.03 0.03 -0.04 1.68 1.70 2bunA14 LYS 98 HE2 0.04 0.02 -0.04 -0.04 2.99 2.98 2bunA14 LYS 98 HE3 0.05 -0.04 -0.06 -0.04 2.99 2.90 2bunA14 ARG 99 H 0.07 0.10 0.11 -0.55 8.46 8.19 2bunA14 ARG 99 HA 0.04 0.02 0.25 -0.75 4.34 3.90 2bunA14 ARG 99 HB2 0.03 0.09 -0.10 -0.04 1.90 1.87 2bunA14 ARG 99 HB3 0.03 0.28 -0.05 -0.04 1.80 2.02 2bunA14 ARG 99 HG2 0.01 -0.03 0.17 -0.04 1.67 1.78 2bunA14 ARG 99 HG3 0.02 -0.03 0.08 -0.04 1.67 1.70 2bunA14 ARG 99 HD2 0.02 0.06 0.01 -0.04 3.22 3.27 2bunA14 ARG 99 HD3 0.02 -0.01 0.01 -0.04 3.22 3.19 2bunA14 ARG 100 H 0.10 -0.14 -0.22 -0.55 8.46 7.65 2bunA14 ARG 100 HA -0.07 0.26 0.62 -0.75 4.34 4.39 2bunA14 ARG 100 HB2 0.32 -0.13 -0.04 -0.04 1.90 2.01 2bunA14 ARG 100 HB3 0.04 0.06 -0.09 -0.04 1.80 1.77 2bunA14 ARG 100 HG2 0.07 0.07 -0.16 -0.04 1.67 1.61 2bunA14 ARG 100 HG3 0.09 0.11 -0.52 -0.04 1.67 1.31 2bunA14 ARG 100 HD2 0.14 0.00 -0.10 -0.04 3.22 3.22 2bunA14 ARG 100 HD3 0.22 -0.12 -0.11 -0.04 3.22 3.17 2bunA14 PHE 101 H 0.24 -0.02 -0.07 -0.55 8.34 7.94 2bunA14 PHE 101 HA 0.06 0.31 0.86 -0.75 4.62 5.10 2bunA14 PHE 101 HB2 -0.08 -0.10 -0.08 -0.04 3.15 2.85 2bunA14 PHE 101 HB3 -0.07 0.33 0.07 -0.04 3.06 3.35 2bunA14 PHE 101 HD2 0.04 -0.01 -0.12 -0.04 7.28 7.15 2bunA14 PHE 101 HE2 0.28 -0.00 -0.11 -0.04 7.38 7.51 2bunA14 PHE 101 HZ 0.35 0.01 -0.10 -0.04 7.32 7.53 2bunA14 ALA 102 H 0.05 0.29 -0.41 -0.55 8.40 7.78 2bunA14 ALA 102 HA 0.07 -0.00 0.15 -0.75 4.34 3.80 2bunA14 ALA 102 HB3 0.03 0.03 -0.01 -0.04 1.41 1.43 2bunA14 GLY 103 H 0.14 0.13 -0.90 -0.55 8.43 7.25 2bunA14 GLY 103 HA2 -0.00 0.02 0.28 -0.51 4.01 3.80 2bunA14 GLY 103 HA3 0.10 0.17 0.98 -0.51 4.01 4.75 2bunA14 TRP 104 H 0.28 0.17 0.14 -0.55 7.97 8.02 2bunA14 TRP 104 HA -0.06 0.23 0.66 -0.75 4.62 4.69 2bunA14 TRP 104 HB2 -0.12 -0.05 -0.02 -0.04 3.23 3.00 2bunA14 TRP 104 HB3 -0.07 0.06 0.11 -0.04 3.23 3.28 2bunA14 TRP 104 HD1 -0.11 0.00 -0.17 -0.04 7.22 6.90 2bunA14 TRP 104 HE1 -0.03 -0.05 -0.21 -0.04 10.20 9.87 2bunA14 TRP 104 HE3 -0.07 0.01 0.04 -0.04 7.59 7.53 2bunA14 TRP 104 HZ2 -0.02 -0.02 -0.10 -0.04 7.44 7.26 2bunA14 TRP 104 HZ3 -0.05 0.02 -0.01 -0.04 7.13 7.04 2bunA14 TRP 104 HH2 -0.03 0.01 -0.04 -0.04 7.19 7.08 2bunA14 HIS 105 H -0.17 0.17 -0.20 -0.55 8.41 7.67 2bunA14 HIS 105 HA -0.68 0.21 0.91 -0.75 4.63 4.32 2bunA14 HIS 105 HB2 -0.28 -0.09 0.30 -0.04 3.26 3.15 2bunA14 HIS 105 HB3 -0.27 -0.02 0.03 -0.04 3.20 2.91 2bunA14 HIS 105 HD2 -0.09 -0.03 0.02 -0.04 6.97 6.83 2bunA14 HIS 105 HE1 0.03 -0.08 0.00 -0.04 7.75 7.66 2bunA14 MET 106 H -0.38 0.36 0.12 -0.55 8.47 8.03 2bunA14 MET 106 HA -0.07 0.11 0.68 -0.75 4.52 4.49 2bunA14 MET 106 HB2 -0.17 0.05 -0.29 -0.04 2.15 1.70 2bunA14 MET 106 HB3 -0.08 0.07 -0.26 -0.04 2.03 1.72 2bunA14 MET 106 HG2 0.26 0.04 -0.00 -0.04 2.63 2.89 2bunA14 MET 106 HG3 0.26 0.08 -0.06 -0.04 2.56 2.80 2bunA14 MET 106 HE3 0.30 0.02 -0.02 -0.04 2.10 2.36 2bunA14 GLN 107 H 0.02 0.17 0.09 -0.55 8.47 8.21 2bunA14 GLN 107 HA -0.01 0.15 0.61 -0.75 4.36 4.36 2bunA14 GLN 107 HB2 0.06 0.05 0.15 -0.04 2.15 2.37 2bunA14 GLN 107 HB3 0.08 0.07 0.21 -0.04 2.02 2.33 2bunA14 GLN 107 HG2 0.17 0.04 0.22 -0.04 2.40 2.79 2bunA14 GLN 107 HG3 0.15 -0.07 0.14 -0.04 2.39 2.58 2bunA14 GLN 107 HE21 0.01 0.02 -0.10 -0.04 6.97 6.86 2bunA14 GLN 107 HE22 -0.06 -0.04 -0.13 -0.04 7.69 7.42 2bunA14 LEU 108 H 0.05 0.05 -0.29 -0.55 8.37 7.63 2bunA14 LEU 108 HA 0.00 0.26 0.95 -0.75 4.35 4.81 2bunA14 LEU 108 HB2 0.01 -0.02 0.01 -0.04 1.64 1.59 2bunA14 LEU 108 HB3 0.06 -0.01 0.14 -0.04 1.64 1.79 2bunA14 LEU 108 HG -0.01 0.09 0.02 -0.04 1.64 1.70 2bunA14 LEU 108 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.84 2bunA14 LEU 108 HD23 0.02 -0.02 -0.22 -0.04 0.89 0.63 2bunA14 SER 109 H -0.03 0.41 -0.24 -0.55 8.46 8.06 2bunA14 SER 109 HA -0.02 0.18 0.67 -0.75 4.49 4.57 2bunA14 SER 109 HB2 -0.14 -0.01 0.14 -0.04 3.95 3.91 2bunA14 SER 109 HB3 -0.19 0.01 0.02 -0.04 3.93 3.72 2bunA14 CYS 110 H -0.01 0.12 0.02 -0.55 8.50 8.08 2bunA14 CYS 110 HA -0.01 0.14 0.84 -0.75 4.58 4.80 2bunA14 CYS 110 HB2 -0.01 -0.01 0.15 -0.04 2.97 3.06 2bunA14 CYS 110 HB3 -0.01 0.07 0.08 -0.04 2.97 3.06 2bunA14 SER 111 H 0.00 0.14 0.08 -0.55 8.46 8.14 2bunA14 SER 111 HA 0.00 0.09 0.58 -0.75 4.49 4.40 2bunA14 SER 111 HB2 0.00 0.10 0.03 -0.04 3.95 4.04 2bunA14 SER 111 HB3 0.00 -0.08 0.11 -0.04 3.93 3.92 2bunA14 GLU 112 H -0.00 0.08 0.09 -0.55 8.60 8.23 2bunA14 GLU 112 HA -0.00 0.20 0.75 -0.75 4.29 4.48 2bunA14 GLU 112 HB2 -0.01 0.08 0.16 -0.04 2.09 2.28 2bunA14 GLU 112 HB3 -0.01 -0.17 0.24 -0.04 1.99 2.00 2bunA14 GLU 112 HG2 -0.01 0.07 -0.04 -0.04 2.34 2.33 2bunA14 GLU 112 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 2bunA14 ALA 113 H -0.00 0.10 0.16 -0.55 8.40 8.11 2bunA14 ALA 113 HA -0.00 0.01 0.31 -0.75 4.34 3.90 2bunA14 ALA 113 HB3 -0.00 0.08 0.04 -0.04 1.41 1.48 2bunA14 ASP 114 H -0.00 -0.07 -0.75 -0.55 8.40 7.03 2bunA14 ASP 114 HA -0.00 0.27 0.84 -0.75 4.63 4.99 2bunA14 ASP 114 HB2 -0.00 0.04 0.01 -0.04 2.71 2.73 2bunA14 ASP 114 HB3 -0.00 0.09 -0.06 -0.04 2.70 2.69 2bunA14 MET 115 H -0.00 -0.09 0.03 -0.55 8.47 7.86 2bunA14 MET 115 HA -0.00 0.26 0.45 -0.75 4.52 4.47 2bunA14 MET 115 HB2 -0.00 -0.12 0.07 -0.04 2.15 2.05 2bunA14 MET 115 HB3 -0.00 0.05 -0.06 -0.04 2.03 1.98 2bunA14 MET 115 HG2 -0.00 0.09 -0.04 -0.04 2.63 2.64 2bunA14 MET 115 HG3 -0.00 -0.04 0.01 -0.04 2.56 2.49 2bunA14 MET 115 HE3 -0.00 0.03 -0.01 -0.04 2.10 2.07 2bunA14 ARG 116 H -0.00 -0.07 -0.07 -0.55 8.46 7.77 2bunA14 ARG 116 HA -0.00 -0.04 0.39 -0.75 4.34 3.93 2bunA14 ARG 116 HB2 -0.00 0.28 -0.10 -0.04 1.90 2.05 2bunA14 ARG 116 HB3 -0.00 0.03 0.07 -0.04 1.80 1.86 2bunA14 ARG 116 HG2 -0.00 0.09 -0.06 -0.04 1.67 1.66 2bunA14 ARG 116 HG3 -0.00 -0.07 -0.01 -0.04 1.67 1.55 2bunA14 ARG 116 HD2 -0.00 0.10 -0.11 -0.04 3.22 3.16 2bunA14 ARG 116 HD3 -0.00 -0.33 -0.40 -0.04 3.22 2.44 2bunA14 SER 117 H -0.00 0.90 0.04 -0.55 8.46 8.85 2bunA14 SER 117 HA -0.00 0.06 0.13 -0.75 4.49 3.93 2bunA14 SER 117 HB2 -0.00 0.06 0.17 -0.04 3.95 4.14 2bunA14 SER 117 HB3 -0.00 0.05 0.11 -0.04 3.93 4.05 2bunA14 LEU 118 H -0.00 0.34 -0.52 -0.55 8.37 7.64 2bunA14 LEU 118 HA -0.00 0.22 0.69 -0.75 4.35 4.51 2bunA14 LEU 118 HB2 -0.01 -0.07 -0.05 -0.04 1.64 1.47 2bunA14 LEU 118 HB3 -0.01 0.07 0.04 -0.04 1.64 1.71 2bunA14 LEU 118 HG -0.00 -0.16 -0.24 -0.04 1.64 1.20 2bunA14 LEU 118 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 2bunA14 LEU 118 HD23 -0.00 0.05 -0.09 -0.04 0.89 0.80 2bunA14 GLY 119 H -0.00 0.09 0.13 -0.55 8.43 8.10 2bunA14 GLY 119 HA2 -0.01 0.27 0.84 -0.51 4.01 4.60 2bunA14 GLY 119 HA3 -0.00 0.08 0.20 -0.51 4.01 3.78 2bunA14 LEU 120 H -0.01 0.13 0.24 -0.55 8.37 8.18 2bunA14 LEU 120 HA -0.01 0.15 0.62 -0.75 4.35 4.36 2bunA14 LEU 120 HB2 -0.01 -0.07 0.15 -0.04 1.64 1.67 2bunA14 LEU 120 HB3 -0.01 0.04 0.29 -0.04 1.64 1.93 2bunA14 LEU 120 HG -0.00 0.08 -0.12 -0.04 1.64 1.56 2bunA14 LEU 120 HD13 -0.01 0.02 0.07 -0.04 0.93 0.97 2bunA14 LEU 120 HD23 -0.00 -0.03 0.10 -0.04 0.89 0.91 2bunA14 ALA 121 H -0.00 0.12 0.02 -0.55 8.40 7.99 2bunA14 ALA 121 HA -0.00 0.15 0.65 -0.75 4.34 4.38 2bunA14 ALA 121 HB3 -0.00 0.01 0.05 -0.04 1.41 1.42 2bunA14 GLU 122 H -0.00 0.26 0.12 -0.55 8.60 8.43 2bunA14 GLU 122 HA -0.00 0.02 0.28 -0.75 4.29 3.84 2bunA14 GLU 122 HB2 -0.00 0.05 0.11 -0.04 2.09 2.21 2bunA14 GLU 122 HB3 -0.00 -0.03 0.10 -0.04 1.99 2.02 2bunA14 GLU 122 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.24 2bunA14 GLU 122 HG3 -0.00 0.01 -0.33 -0.04 2.34 1.98 2bunA14 SER 123 H -0.00 0.12 0.16 -0.55 8.46 8.19 2bunA14 SER 123 HA -0.00 0.15 0.82 -0.75 4.49 4.70 2bunA14 SER 123 HB2 -0.00 -0.03 0.16 -0.04 3.95 4.04 2bunA14 SER 123 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 2bunA14 ARG 124 H -0.00 0.31 0.12 -0.55 8.46 8.34 2bunA14 ARG 124 HA -0.00 0.06 0.69 -0.75 4.34 4.34 2bunA14 ARG 124 HB2 -0.00 0.05 0.02 -0.04 1.90 1.93 2bunA14 ARG 124 HB3 -0.00 0.02 -0.24 -0.04 1.80 1.55 2bunA14 ARG 124 HG2 -0.00 0.04 -0.10 -0.04 1.67 1.57 2bunA14 ARG 124 HG3 0.00 -0.01 -0.08 -0.04 1.67 1.53 2bunA14 ARG 124 HD2 -0.00 -0.04 -0.28 -0.04 3.22 2.86 2bunA14 ARG 124 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 2bunA14 GLN 125 H -0.00 0.12 0.03 -0.55 8.47 8.07 2bunA14 GLN 125 HA -0.00 0.21 0.58 -0.75 4.36 4.39 2bunA14 GLN 125 HB2 -0.00 0.04 0.06 -0.04 2.15 2.21 2bunA14 GLN 125 HB3 -0.00 0.03 0.02 -0.04 2.02 2.02 2bunA14 GLN 125 HG2 -0.00 0.03 0.03 -0.04 2.40 2.42 2bunA14 GLN 125 HG3 -0.00 -0.03 0.08 -0.04 2.39 2.40 2bunA14 GLN 125 HE21 0.00 0.01 0.04 -0.04 6.97 6.98 2bunA14 GLN 125 HE22 0.00 0.02 0.02 -0.04 7.69 7.68