============================================================================= 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 4.575 -0.412 0.069 -99.200 -91.000 HIS 40 0.900 0.724 9.661 7.673 -99.200 -91.000 PHE 51 1.000 -3.410 -2.024 -8.365 -99.200 -91.000 TYR 52 0.840 -3.161 -9.595 -0.165 -99.200 -91.000 PHE 57 1.000 0.167 -5.923 1.321 -99.200 -91.000 PHE 58 1.000 3.065 -1.768 -7.338 -99.200 -91.000 TRP 60 1.040 1.750 3.989 -7.501 -99.200 -91.000 TRP6 60 1.020 -0.253 2.870 -7.873 -99.200 -91.000 HIS 64 0.900 6.886 17.794 -0.264 -99.200 -91.000 HIS 74 0.900 4.542 7.350 10.795 -99.200 -91.000 HIS 81 0.900 4.132 -3.692 4.803 -99.200 -91.000 PHE 97 1.000 -4.381 4.744 -9.827 -99.200 -91.000 TRP 100 1.040 -3.736 4.066 -0.458 -99.200 -91.000 TRP6 100 1.020 -5.375 2.930 0.728 -99.200 -91.000 HIS 101 0.900 -8.487 5.169 -5.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bunA11 LEU 5 HA 0.00 -0.08 0.18 -0.75 4.35 3.70 2bunA11 LEU 5 HB2 0.00 -0.02 0.00 -0.04 1.64 1.59 2bunA11 LEU 5 HB3 0.01 0.06 -0.02 -0.04 1.64 1.65 2bunA11 LEU 5 HG 0.00 -0.03 0.05 -0.04 1.64 1.62 2bunA11 LEU 5 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2bunA11 LEU 5 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 2bunA11 GLU 6 H 0.01 0.04 0.07 -0.55 8.60 8.16 2bunA11 GLU 6 HA 0.01 0.02 0.35 -0.75 4.29 3.92 2bunA11 GLU 6 HB2 0.01 -0.03 0.11 -0.04 2.09 2.13 2bunA11 GLU 6 HB3 0.01 0.03 0.03 -0.04 1.99 2.01 2bunA11 GLU 6 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 2bunA11 GLU 6 HG3 0.01 0.29 0.01 -0.04 2.34 2.60 2bunA11 ALA 7 H 0.01 0.06 0.15 -0.55 8.40 8.07 2bunA11 ALA 7 HA 0.01 0.07 0.53 -0.75 4.34 4.20 2bunA11 ALA 7 HB3 0.01 -0.01 0.06 -0.04 1.41 1.42 2bunA11 ASP 8 H 0.01 0.06 0.16 -0.55 8.40 8.08 2bunA11 ASP 8 HA 0.01 0.16 0.38 -0.75 4.63 4.43 2bunA11 ASP 8 HB2 0.01 0.09 0.15 -0.04 2.71 2.91 2bunA11 ASP 8 HB3 0.01 -0.20 0.24 -0.04 2.70 2.71 2bunA11 VAL 9 H 0.01 0.02 0.13 -0.55 8.24 7.85 2bunA11 VAL 9 HA 0.02 0.30 0.85 -0.75 4.13 4.53 2bunA11 VAL 9 HB 0.02 0.02 0.05 -0.04 2.12 2.17 2bunA11 VAL 9 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.78 2bunA11 VAL 9 HG23 0.02 0.00 -0.20 -0.04 0.95 0.74 2bunA11 THR 10 H 0.01 -0.10 0.01 -0.55 8.28 7.66 2bunA11 THR 10 HA 0.01 0.04 0.37 -0.75 4.39 4.06 2bunA11 THR 10 HB 0.01 0.04 0.10 -0.04 4.32 4.44 2bunA11 THR 10 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 2bunA11 MET 11 H 0.02 0.08 0.21 -0.55 8.47 8.23 2bunA11 MET 11 HA 0.03 0.23 0.76 -0.75 4.52 4.78 2bunA11 MET 11 HB2 0.02 -0.11 0.18 -0.04 2.15 2.20 2bunA11 MET 11 HB3 0.03 0.05 0.00 -0.04 2.03 2.07 2bunA11 MET 11 HG2 0.02 0.10 -0.03 -0.04 2.63 2.69 2bunA11 MET 11 HG3 0.02 -0.08 -0.24 -0.04 2.56 2.22 2bunA11 MET 11 HE3 0.03 0.01 -0.03 -0.04 2.10 2.07 2bunA11 THR 12 H 0.02 -0.00 0.17 -0.55 8.28 7.91 2bunA11 THR 12 HA 0.02 -0.02 0.42 -0.75 4.39 4.05 2bunA11 THR 12 HB 0.02 0.01 0.14 -0.04 4.32 4.44 2bunA11 THR 12 HG23 0.02 -0.03 0.08 -0.04 1.22 1.25 2bunA11 GLY 13 H 0.03 0.36 0.38 -0.55 8.43 8.65 2bunA11 GLY 13 HA2 0.03 0.05 0.26 -0.51 4.01 3.84 2bunA11 GLY 13 HA3 0.04 -0.05 0.21 -0.51 4.01 3.70 2bunA11 SER 14 H 0.04 0.57 0.25 -0.55 8.46 8.77 2bunA11 SER 14 HA 0.04 0.19 0.71 -0.75 4.49 4.67 2bunA11 SER 14 HB2 0.05 -0.01 0.08 -0.04 3.95 4.03 2bunA11 SER 14 HB3 0.05 -0.12 0.21 -0.04 3.93 4.03 2bunA11 ASP 15 H 0.07 0.19 0.13 -0.55 8.40 8.24 2bunA11 ASP 15 HA 0.04 0.22 0.68 -0.75 4.63 4.82 2bunA11 ASP 15 HB2 0.32 -0.05 0.28 -0.04 2.71 3.22 2bunA11 ASP 15 HB3 0.12 0.04 0.10 -0.04 2.70 2.92 2bunA11 LEU 16 H 0.05 0.44 -0.75 -0.55 8.37 7.56 2bunA11 LEU 16 HA 0.04 0.28 0.84 -0.75 4.35 4.75 2bunA11 LEU 16 HB2 0.06 -0.01 -0.49 -0.04 1.64 1.16 2bunA11 LEU 16 HB3 0.05 -0.08 -0.13 -0.04 1.64 1.44 2bunA11 LEU 16 HG 0.06 -0.03 -0.32 -0.04 1.64 1.31 2bunA11 LEU 16 HD13 0.09 0.06 -0.31 -0.04 0.93 0.72 2bunA11 LEU 16 HD23 0.06 -0.03 -0.31 -0.04 0.89 0.57 2bunA11 VAL 17 H 0.03 0.71 0.46 -0.55 8.24 8.89 2bunA11 VAL 17 HA 0.04 -0.00 1.11 -0.75 4.13 4.53 2bunA11 VAL 17 HB -0.02 -0.03 -0.02 -0.04 2.12 2.01 2bunA11 VAL 17 HG13 0.03 0.03 -0.23 -0.04 0.97 0.75 2bunA11 VAL 17 HG23 -0.02 0.02 -0.18 -0.04 0.95 0.73 2bunA11 SER 18 H 0.09 0.97 0.39 -0.55 8.46 9.36 2bunA11 SER 18 HA 0.11 0.56 1.19 -0.75 4.49 5.60 2bunA11 SER 18 HB2 0.21 0.02 0.13 -0.04 3.95 4.26 2bunA11 SER 18 HB3 0.44 0.01 -0.10 -0.04 3.93 4.24 2bunA11 CYS 19 H 0.11 0.41 0.26 -0.55 8.50 8.73 2bunA11 CYS 19 HA 0.12 0.31 1.30 -0.75 4.58 5.56 2bunA11 CYS 19 HB2 0.10 0.02 0.05 -0.04 2.97 3.10 2bunA11 CYS 19 HB3 0.07 -0.03 0.03 -0.04 2.97 2.99 2bunA11 CYS 20 H 0.16 0.96 0.28 -0.55 8.50 9.35 2bunA11 CYS 20 HA 0.18 0.07 1.01 -0.75 4.58 5.08 2bunA11 CYS 20 HB2 0.17 0.02 0.20 -0.04 2.97 3.31 2bunA11 CYS 20 HB3 0.24 0.00 -0.01 -0.04 2.97 3.16 2bunA11 TYR 21 H -0.17 0.81 0.43 -0.55 8.29 8.81 2bunA11 TYR 21 HA 0.07 0.53 1.31 -0.75 4.56 5.72 2bunA11 TYR 21 HB2 0.01 -0.00 -0.28 -0.04 3.06 2.75 2bunA11 TYR 21 HB3 0.02 -0.10 -0.14 -0.04 2.98 2.72 2bunA11 TYR 21 HD2 -0.02 0.05 -0.36 -0.04 7.15 6.78 2bunA11 TYR 21 HE2 -0.05 -0.04 -0.17 -0.04 6.85 6.55 2bunA11 ARG 22 H 0.23 0.65 0.38 -0.55 8.46 9.16 2bunA11 ARG 22 HA 0.27 0.19 1.03 -0.75 4.34 5.08 2bunA11 ARG 22 HB2 0.17 -0.03 0.14 -0.04 1.90 2.14 2bunA11 ARG 22 HB3 0.14 0.14 0.24 -0.04 1.80 2.28 2bunA11 ARG 22 HG2 0.11 0.07 0.03 -0.04 1.67 1.84 2bunA11 ARG 22 HG3 0.07 -0.04 0.03 -0.04 1.67 1.69 2bunA11 ARG 22 HD2 0.06 0.01 -0.00 -0.04 3.22 3.25 2bunA11 ARG 22 HD3 0.09 -0.08 -0.22 -0.04 3.22 2.97 2bunA11 SER 23 H 0.22 0.83 0.42 -0.55 8.46 9.37 2bunA11 SER 23 HA 0.10 0.09 0.65 -0.75 4.49 4.57 2bunA11 SER 23 HB2 0.34 -0.09 -0.09 -0.04 3.95 4.07 2bunA11 SER 23 HB3 0.09 0.09 0.27 -0.04 3.93 4.34 2bunA11 LEU 24 H 0.10 0.72 0.47 -0.55 8.37 9.12 2bunA11 LEU 24 HA 0.02 0.07 1.00 -0.75 4.35 4.69 2bunA11 LEU 24 HB2 0.04 -0.06 0.07 -0.04 1.64 1.65 2bunA11 LEU 24 HB3 0.01 0.14 0.12 -0.04 1.64 1.86 2bunA11 LEU 24 HG 0.01 0.02 -0.02 -0.04 1.64 1.61 2bunA11 LEU 24 HD13 0.00 0.04 0.05 -0.04 0.93 0.98 2bunA11 LEU 24 HD23 0.03 -0.04 -0.22 -0.04 0.89 0.62 2bunA11 ALA 25 H -0.18 0.72 0.32 -0.55 8.40 8.72 2bunA11 ALA 25 HA 0.26 -0.01 1.03 -0.75 4.34 4.87 2bunA11 ALA 25 HB3 -0.54 0.02 0.00 -0.04 1.41 0.85 2bunA11 ALA 26 H 0.18 0.26 0.23 -0.55 8.40 8.52 2bunA11 ALA 26 HA 0.06 0.13 0.47 -0.75 4.34 4.25 2bunA11 ALA 26 HB3 0.09 0.08 0.07 -0.04 1.41 1.61 2bunA11 PRO 27 HA 0.04 0.09 0.37 -0.51 4.44 4.43 2bunA11 PRO 27 HB2 0.02 0.04 0.07 -0.04 2.28 2.38 2bunA11 PRO 27 HB3 0.02 0.05 0.17 -0.04 2.02 2.22 2bunA11 PRO 27 HG2 0.03 0.00 0.06 -0.04 2.03 2.08 2bunA11 PRO 27 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 2bunA11 PRO 27 HD2 0.04 0.05 0.25 -0.04 3.68 3.98 2bunA11 PRO 27 HD3 0.02 0.24 0.27 -0.04 3.65 4.15 2bunA11 ASP 28 H 0.05 0.02 -1.02 -0.55 8.40 6.90 2bunA11 ASP 28 HA 0.03 0.28 0.91 -0.75 4.63 5.10 2bunA11 ASP 28 HB2 0.03 -0.01 -0.06 -0.04 2.71 2.63 2bunA11 ASP 28 HB3 0.04 0.00 -0.00 -0.04 2.70 2.70 2bunA11 LEU 29 H 0.06 0.36 -0.18 -0.55 8.37 8.07 2bunA11 LEU 29 HA 0.06 0.00 0.42 -0.75 4.35 4.09 2bunA11 LEU 29 HB2 0.09 0.13 0.07 -0.04 1.64 1.89 2bunA11 LEU 29 HB3 0.09 -0.10 -0.05 -0.04 1.64 1.55 2bunA11 LEU 29 HG 0.11 0.09 0.19 -0.04 1.64 1.99 2bunA11 LEU 29 HD13 0.20 -0.03 -0.07 -0.04 0.93 1.00 2bunA11 LEU 29 HD23 0.11 -0.06 0.09 -0.04 0.89 0.98 2bunA11 THR 30 H 0.05 0.12 0.23 -0.55 8.28 8.14 2bunA11 THR 30 HA 0.03 0.26 0.91 -0.75 4.39 4.83 2bunA11 THR 30 HB 0.03 -0.27 -0.02 -0.04 4.32 4.02 2bunA11 THR 30 HG23 0.02 0.06 0.02 -0.04 1.22 1.29 2bunA11 LEU 31 H 0.02 0.31 0.16 -0.55 8.37 8.32 2bunA11 LEU 31 HA 0.01 0.09 0.41 -0.75 4.35 4.11 2bunA11 LEU 31 HB2 0.01 0.10 0.16 -0.04 1.64 1.87 2bunA11 LEU 31 HB3 0.01 -0.04 0.18 -0.04 1.64 1.75 2bunA11 LEU 31 HG 0.01 -0.03 -0.16 -0.04 1.64 1.43 2bunA11 LEU 31 HD13 -0.01 0.00 0.02 -0.04 0.93 0.91 2bunA11 LEU 31 HD23 0.00 0.03 -0.01 -0.04 0.89 0.87 2bunA11 ARG 32 H 0.02 0.17 -0.14 -0.55 8.46 7.96 2bunA11 ARG 32 HA 0.02 0.10 0.25 -0.75 4.34 3.96 2bunA11 ARG 32 HB2 0.01 0.04 0.07 -0.04 1.90 1.98 2bunA11 ARG 32 HB3 0.02 0.03 0.00 -0.04 1.80 1.81 2bunA11 ARG 32 HG2 0.01 0.06 -0.02 -0.04 1.67 1.68 2bunA11 ARG 32 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.61 2bunA11 ARG 32 HD2 0.01 -0.06 0.02 -0.04 3.22 3.15 2bunA11 ARG 32 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 2bunA11 ASP 33 H 0.03 0.16 -0.65 -0.55 8.40 7.40 2bunA11 ASP 33 HA 0.03 0.14 0.65 -0.75 4.63 4.70 2bunA11 ASP 33 HB2 0.06 0.16 0.25 -0.04 2.71 3.13 2bunA11 ASP 33 HB3 0.06 -0.01 0.10 -0.04 2.70 2.80 2bunA11 LEU 34 H 0.05 0.41 -0.01 -0.55 8.37 8.28 2bunA11 LEU 34 HA 0.13 0.04 0.49 -0.75 4.35 4.25 2bunA11 LEU 34 HB2 0.04 0.10 0.14 -0.04 1.64 1.87 2bunA11 LEU 34 HB3 0.08 -0.05 -0.01 -0.04 1.64 1.62 2bunA11 LEU 34 HG -0.02 0.01 -0.04 -0.04 1.64 1.54 2bunA11 LEU 34 HD13 0.25 -0.01 -0.06 -0.04 0.93 1.07 2bunA11 LEU 34 HD23 0.06 -0.02 -0.13 -0.04 0.89 0.76 2bunA11 LEU 35 H 0.04 0.61 -0.10 -0.55 8.37 8.37 2bunA11 LEU 35 HA 0.05 0.04 0.41 -0.75 4.35 4.09 2bunA11 LEU 35 HB2 0.02 0.01 0.05 -0.04 1.64 1.68 2bunA11 LEU 35 HB3 0.02 0.03 0.00 -0.04 1.64 1.65 2bunA11 LEU 35 HG 0.02 -0.01 -0.08 -0.04 1.64 1.53 2bunA11 LEU 35 HD13 0.02 0.00 -0.03 -0.04 0.93 0.89 2bunA11 LEU 35 HD23 0.02 0.09 -0.05 -0.04 0.89 0.91 2bunA11 ASP 36 H 0.03 0.22 -0.56 -0.55 8.40 7.54 2bunA11 ASP 36 HA -0.00 0.10 0.76 -0.75 4.63 4.73 2bunA11 ASP 36 HB2 0.00 0.11 0.16 -0.04 2.71 2.94 2bunA11 ASP 36 HB3 0.01 0.04 0.18 -0.04 2.70 2.89 2bunA11 ILE 37 H 0.03 0.62 -0.06 -0.55 8.25 8.29 2bunA11 ILE 37 HA -0.05 0.02 0.34 -0.75 4.18 3.74 2bunA11 ILE 37 HB 0.10 0.13 0.28 -0.04 1.89 2.35 2bunA11 ILE 37 HG12 -0.04 -0.05 0.04 -0.04 1.49 1.41 2bunA11 ILE 37 HG13 0.02 0.13 0.13 -0.04 1.21 1.45 2bunA11 ILE 37 HG23 0.10 -0.02 -0.15 -0.04 0.93 0.82 2bunA11 ILE 37 HD13 0.18 -0.05 -0.11 -0.04 0.88 0.85 2bunA11 VAL 38 H 0.08 0.68 -0.11 -0.55 8.24 8.34 2bunA11 VAL 38 HA 0.23 -0.00 0.27 -0.75 4.13 3.88 2bunA11 VAL 38 HB 0.22 -0.05 0.06 -0.04 2.12 2.31 2bunA11 VAL 38 HG13 0.08 0.06 0.06 -0.04 0.97 1.13 2bunA11 VAL 38 HG23 0.31 -0.00 -0.09 -0.04 0.95 1.13 2bunA11 GLU 39 H 0.01 0.29 -0.40 -0.55 8.60 7.96 2bunA11 GLU 39 HA -0.02 0.01 0.33 -0.75 4.29 3.86 2bunA11 GLU 39 HB2 -0.02 0.11 0.26 -0.04 2.09 2.41 2bunA11 GLU 39 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.92 2bunA11 GLU 39 HG2 0.02 0.07 0.14 -0.04 2.34 2.52 2bunA11 GLU 39 HG3 -0.00 -0.02 0.08 -0.04 2.34 2.36 2bunA11 THR 40 H -0.08 0.80 0.04 -0.55 8.28 8.50 2bunA11 THR 40 HA -0.10 0.01 0.28 -0.75 4.39 3.82 2bunA11 THR 40 HB -0.11 0.05 0.03 -0.04 4.32 4.24 2bunA11 THR 40 HG23 -0.09 -0.01 -0.05 -0.04 1.22 1.03 2bunA11 SER 41 H -0.27 0.56 -0.35 -0.55 8.46 7.85 2bunA11 SER 41 HA -0.46 0.00 0.34 -0.75 4.49 3.62 2bunA11 SER 41 HB2 -0.50 0.16 0.06 -0.04 3.95 3.63 2bunA11 SER 41 HB3 -1.31 0.08 0.10 -0.04 3.93 2.77 2bunA11 GLN 42 H -0.48 0.61 -0.05 -0.55 8.47 8.00 2bunA11 GLN 42 HA -0.26 -0.04 0.38 -0.75 4.36 3.68 2bunA11 GLN 42 HB2 -0.08 0.16 0.22 -0.04 2.15 2.41 2bunA11 GLN 42 HB3 -0.02 -0.04 0.03 -0.04 2.02 1.95 2bunA11 GLN 42 HG2 0.31 -0.01 0.03 -0.04 2.40 2.69 2bunA11 GLN 42 HG3 -0.09 0.04 0.09 -0.04 2.39 2.38 2bunA11 GLN 42 HE21 0.15 -0.03 -0.03 -0.04 6.97 7.02 2bunA11 GLN 42 HE22 0.31 0.01 -0.01 -0.04 7.69 7.95 2bunA11 ALA 43 H -0.15 0.66 -0.09 -0.55 8.40 8.27 2bunA11 ALA 43 HA -0.07 0.01 0.28 -0.75 4.34 3.81 2bunA11 ALA 43 HB3 -0.08 0.02 0.07 -0.04 1.41 1.38 2bunA11 HIS 44 H -0.10 0.43 -0.38 -0.55 8.41 7.81 2bunA11 HIS 44 HA -0.13 0.13 0.87 -0.75 4.63 4.73 2bunA11 HIS 44 HB2 -0.21 0.06 0.08 -0.04 3.26 3.15 2bunA11 HIS 44 HB3 -0.23 0.05 0.11 -0.04 3.20 3.09 2bunA11 HIS 44 HD2 -0.11 -0.12 -0.04 -0.04 6.97 6.66 2bunA11 HIS 44 HE1 -0.31 0.03 -0.13 -0.04 7.75 7.29 2bunA11 ASN 45 H -0.18 0.69 0.09 -0.55 8.53 8.59 2bunA11 ASN 45 HA -0.10 -0.04 0.36 -0.75 4.76 4.23 2bunA11 ASN 45 HB2 -0.30 0.07 0.11 -0.04 2.88 2.72 2bunA11 ASN 45 HB3 -0.11 0.09 -0.09 -0.04 2.79 2.64 2bunA11 ASN 45 HD21 -0.20 -0.05 -0.25 -0.04 7.03 6.49 2bunA11 ASN 45 HD22 -0.32 -0.04 -0.14 -0.04 7.74 7.21 2bunA11 ALA 46 H -0.07 0.81 0.03 -0.55 8.40 8.62 2bunA11 ALA 46 HA -0.01 0.07 0.41 -0.75 4.34 4.05 2bunA11 ALA 46 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 2bunA11 ARG 47 H -0.03 0.19 -0.46 -0.55 8.46 7.61 2bunA11 ARG 47 HA -0.03 0.03 0.37 -0.75 4.34 3.96 2bunA11 ARG 47 HB2 -0.06 0.16 0.21 -0.04 1.90 2.16 2bunA11 ARG 47 HB3 -0.05 0.10 0.22 -0.04 1.80 2.03 2bunA11 ARG 47 HG2 -0.06 -0.02 -0.12 -0.04 1.67 1.42 2bunA11 ARG 47 HG3 -0.05 -0.04 0.07 -0.04 1.67 1.60 2bunA11 ARG 47 HD2 -0.10 -0.05 0.02 -0.04 3.22 3.04 2bunA11 ARG 47 HD3 -0.11 0.03 0.06 -0.04 3.22 3.17 2bunA11 ALA 48 H 0.05 0.77 -0.00 -0.55 8.40 8.67 2bunA11 ALA 48 HA 0.03 0.10 0.46 -0.75 4.34 4.17 2bunA11 ALA 48 HB3 0.12 -0.05 0.10 -0.04 1.41 1.54 2bunA11 GLN 49 H 0.00 0.28 -0.75 -0.55 8.47 7.45 2bunA11 GLN 49 HA 0.00 0.12 0.27 -0.75 4.36 4.00 2bunA11 GLN 49 HB2 0.01 0.16 0.12 -0.04 2.15 2.40 2bunA11 GLN 49 HB3 0.01 -0.10 0.19 -0.04 2.02 2.08 2bunA11 GLN 49 HG2 -0.00 -0.06 0.02 -0.04 2.40 2.32 2bunA11 GLN 49 HG3 -0.00 0.19 -0.24 -0.04 2.39 2.29 2bunA11 GLN 49 HE21 -0.00 0.15 -0.06 -0.04 6.97 7.02 2bunA11 GLN 49 HE22 -0.02 -0.12 0.00 -0.04 7.69 7.51 2bunA11 LEU 50 H -0.01 0.53 -0.03 -0.55 8.37 8.31 2bunA11 LEU 50 HA -0.00 0.18 0.75 -0.75 4.35 4.53 2bunA11 LEU 50 HB2 -0.06 0.01 0.12 -0.04 1.64 1.66 2bunA11 LEU 50 HB3 -0.06 -0.05 -0.11 -0.04 1.64 1.37 2bunA11 LEU 50 HG -0.03 -0.00 -0.20 -0.04 1.64 1.37 2bunA11 LEU 50 HD13 0.02 -0.03 -0.21 -0.04 0.93 0.66 2bunA11 LEU 50 HD23 -0.11 -0.02 -0.23 -0.04 0.89 0.50 2bunA11 THR 51 H -0.02 0.68 0.39 -0.55 8.28 8.78 2bunA11 THR 51 HA 0.04 0.14 0.56 -0.75 4.39 4.37 2bunA11 THR 51 HB 0.06 -0.10 -0.19 -0.04 4.32 4.06 2bunA11 THR 51 HG23 0.03 0.08 -0.44 -0.04 1.22 0.85 2bunA11 GLY 52 H -0.04 0.70 -0.29 -0.55 8.43 8.26 2bunA11 GLY 52 HA2 0.01 0.06 0.28 -0.51 4.01 3.86 2bunA11 GLY 52 HA3 -0.73 0.10 0.85 -0.51 4.01 3.72 2bunA11 ALA 53 H -0.96 0.58 0.43 -0.55 8.40 7.91 2bunA11 ALA 53 HA -0.92 0.09 0.49 -0.75 4.34 3.24 2bunA11 ALA 53 HB3 -0.76 0.05 0.10 -0.04 1.41 0.75 2bunA11 LEU 54 H -0.71 0.20 0.15 -0.55 8.37 7.46 2bunA11 LEU 54 HA -0.13 0.24 1.16 -0.75 4.35 4.88 2bunA11 LEU 54 HB2 -0.07 0.08 -0.01 -0.04 1.64 1.60 2bunA11 LEU 54 HB3 -0.30 -0.17 0.30 -0.04 1.64 1.43 2bunA11 LEU 54 HG 0.26 -0.01 -0.05 -0.04 1.64 1.79 2bunA11 LEU 54 HD13 0.31 -0.05 -0.34 -0.04 0.93 0.82 2bunA11 LEU 54 HD23 0.12 0.06 -0.08 -0.04 0.89 0.94 2bunA11 PHE 55 H 0.23 0.95 0.40 -0.55 8.34 9.36 2bunA11 PHE 55 HA 0.16 0.07 1.01 -0.75 4.62 5.11 2bunA11 PHE 55 HB2 0.33 0.07 0.15 -0.04 3.15 3.66 2bunA11 PHE 55 HB3 0.15 0.01 -0.01 -0.04 3.06 3.18 2bunA11 PHE 55 HD2 0.26 0.02 -0.07 -0.04 7.28 7.46 2bunA11 PHE 55 HE2 0.20 0.01 -0.09 -0.04 7.38 7.46 2bunA11 PHE 55 HZ 0.24 0.03 -0.08 -0.04 7.32 7.47 2bunA11 TYR 56 H 0.33 0.20 0.09 -0.55 8.29 8.36 2bunA11 TYR 56 HA 0.15 0.28 1.04 -0.75 4.56 5.28 2bunA11 TYR 56 HB2 0.14 -0.02 -0.07 -0.04 3.06 3.06 2bunA11 TYR 56 HB3 0.06 -0.04 0.12 -0.04 2.98 3.08 2bunA11 TYR 56 HD2 -0.17 -0.07 -0.30 -0.04 7.15 6.57 2bunA11 TYR 56 HE2 -0.20 0.01 -0.24 -0.04 6.85 6.38 2bunA11 SER 57 H 0.01 0.78 0.15 -0.55 8.46 8.86 2bunA11 SER 57 HA 0.14 0.19 0.95 -0.75 4.49 5.02 2bunA11 SER 57 HB2 0.08 -0.00 -0.09 -0.04 3.95 3.90 2bunA11 SER 57 HB3 0.03 0.04 0.15 -0.04 3.93 4.11 2bunA11 GLN 58 H 0.17 0.28 0.05 -0.55 8.47 8.43 2bunA11 GLN 58 HA 0.10 0.06 0.33 -0.75 4.36 4.09 2bunA11 GLN 58 HB2 0.03 -0.01 -0.13 -0.04 2.15 2.00 2bunA11 GLN 58 HB3 0.01 0.17 -0.21 -0.04 2.02 1.95 2bunA11 GLN 58 HG2 0.01 0.01 -0.00 -0.04 2.40 2.38 2bunA11 GLN 58 HG3 0.02 0.02 0.05 -0.04 2.39 2.43 2bunA11 GLN 58 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 2bunA11 GLN 58 HE22 0.02 0.02 0.03 -0.04 7.69 7.71 2bunA11 GLY 59 H -0.15 0.13 -0.99 -0.55 8.43 6.87 2bunA11 GLY 59 HA2 -0.09 0.19 0.58 -0.51 4.01 4.19 2bunA11 GLY 59 HA3 -0.24 -0.02 0.25 -0.51 4.01 3.49 2bunA11 VAL 60 H -0.16 0.51 0.20 -0.55 8.24 8.25 2bunA11 VAL 60 HA -0.12 0.07 1.03 -0.75 4.13 4.35 2bunA11 VAL 60 HB 0.01 0.18 0.24 -0.04 2.12 2.51 2bunA11 VAL 60 HG13 -0.03 -0.00 0.06 -0.04 0.97 0.96 2bunA11 VAL 60 HG23 -0.01 0.07 0.06 -0.04 0.95 1.03 2bunA11 PHE 61 H 0.11 0.57 0.05 -0.55 8.34 8.52 2bunA11 PHE 61 HA -0.03 0.10 0.88 -0.75 4.62 4.82 2bunA11 PHE 61 HB2 0.05 -0.07 -0.34 -0.04 3.15 2.75 2bunA11 PHE 61 HB3 0.10 0.03 -0.23 -0.04 3.06 2.93 2bunA11 PHE 61 HD2 0.14 0.14 -0.21 -0.04 7.28 7.30 2bunA11 PHE 61 HE2 0.27 -0.06 -0.07 -0.04 7.38 7.48 2bunA11 PHE 61 HZ 0.24 -0.02 -0.08 -0.04 7.32 7.41 2bunA11 PHE 62 H 0.40 0.65 0.34 -0.55 8.34 9.17 2bunA11 PHE 62 HA 0.00 0.35 0.68 -0.75 4.62 4.90 2bunA11 PHE 62 HB2 0.04 0.05 0.07 -0.04 3.15 3.27 2bunA11 PHE 62 HB3 0.14 -0.06 0.16 -0.04 3.06 3.25 2bunA11 PHE 62 HD2 0.11 -0.01 -0.12 -0.04 7.28 7.22 2bunA11 PHE 62 HE2 -0.37 0.01 -0.20 -0.04 7.38 6.78 2bunA11 PHE 62 HZ -0.50 -0.03 -0.13 -0.04 7.32 6.62 2bunA11 GLN 63 H -0.84 0.73 0.30 -0.55 8.47 8.11 2bunA11 GLN 63 HA -0.22 0.18 1.01 -0.75 4.36 4.57 2bunA11 GLN 63 HB2 -0.31 -0.08 -0.04 -0.04 2.15 1.67 2bunA11 GLN 63 HB3 -1.22 -0.01 0.03 -0.04 2.02 0.78 2bunA11 GLN 63 HG2 -0.07 0.02 -0.15 -0.04 2.40 2.17 2bunA11 GLN 63 HG3 0.03 0.15 0.15 -0.04 2.39 2.67 2bunA11 GLN 63 HE21 0.11 -0.01 -0.11 -0.04 6.97 6.92 2bunA11 GLN 63 HE22 0.31 0.01 -0.16 -0.04 7.69 7.80 2bunA11 TRP 64 H 0.09 0.50 0.41 -0.55 7.97 8.42 2bunA11 TRP 64 HA -0.20 0.35 0.88 -0.75 4.62 4.90 2bunA11 TRP 64 HB2 -0.08 0.09 0.01 -0.04 3.23 3.20 2bunA11 TRP 64 HB3 -0.47 -0.04 -0.10 -0.04 3.23 2.58 2bunA11 TRP 64 HD1 0.03 -0.00 -0.22 -0.04 7.22 6.99 2bunA11 TRP 64 HE1 0.08 -0.03 -0.15 -0.04 10.20 10.06 2bunA11 TRP 64 HE3 -0.33 -0.03 0.05 -0.04 7.59 7.24 2bunA11 TRP 64 HZ2 -0.11 0.00 -0.13 -0.04 7.44 7.17 2bunA11 TRP 64 HZ3 -0.05 -0.05 -0.20 -0.04 7.13 6.79 2bunA11 TRP 64 HH2 -0.80 0.03 -0.11 -0.04 7.19 6.27 2bunA11 LEU 65 H 0.05 0.44 0.33 -0.55 8.37 8.65 2bunA11 LEU 65 HA -0.39 0.20 1.10 -0.75 4.35 4.51 2bunA11 LEU 65 HB2 -0.07 0.07 -0.07 -0.04 1.64 1.53 2bunA11 LEU 65 HB3 -0.03 0.01 -0.07 -0.04 1.64 1.52 2bunA11 LEU 65 HG 0.02 -0.08 0.13 -0.04 1.64 1.67 2bunA11 LEU 65 HD13 -0.07 0.01 -0.11 -0.04 0.93 0.73 2bunA11 LEU 65 HD23 0.09 -0.02 -0.18 -0.04 0.89 0.74 2bunA11 GLU 66 H -0.18 0.99 0.44 -0.55 8.60 9.30 2bunA11 GLU 66 HA 0.02 0.24 0.94 -0.75 4.29 4.73 2bunA11 GLU 66 HB2 -0.01 -0.07 0.23 -0.04 2.09 2.20 2bunA11 GLU 66 HB3 0.04 -0.05 0.07 -0.04 1.99 2.01 2bunA11 GLU 66 HG2 0.08 0.06 -0.07 -0.04 2.34 2.37 2bunA11 GLU 66 HG3 -0.21 0.11 -0.08 -0.04 2.34 2.12 2bunA11 GLY 67 H 0.03 0.79 0.44 -0.55 8.43 9.14 2bunA11 GLY 67 HA2 0.02 0.05 0.31 -0.51 4.01 3.87 2bunA11 GLY 67 HA3 0.03 0.20 0.44 -0.51 4.01 4.17 2bunA11 HIS 68 H 0.12 0.25 0.16 -0.55 8.41 8.40 2bunA11 HIS 68 HA 0.02 0.53 0.95 -0.75 4.63 5.38 2bunA11 HIS 68 HB2 0.01 0.10 0.22 -0.04 3.26 3.55 2bunA11 HIS 68 HB3 0.01 -0.02 0.24 -0.04 3.20 3.38 2bunA11 HIS 68 HD2 0.01 -0.15 -0.03 -0.04 6.97 6.75 2bunA11 HIS 68 HE1 0.01 0.02 0.05 -0.04 7.75 7.79 2bunA11 PRO 69 HA -0.09 0.05 0.21 -0.51 4.44 4.10 2bunA11 PRO 69 HB2 -0.18 0.04 0.00 -0.04 2.28 2.10 2bunA11 PRO 69 HB3 -0.11 0.06 0.03 -0.04 2.02 1.96 2bunA11 PRO 69 HG2 -0.59 0.00 0.06 -0.04 2.03 1.45 2bunA11 PRO 69 HG3 -0.17 0.11 -0.01 -0.04 2.03 1.92 2bunA11 PRO 69 HD2 -0.39 0.47 0.14 -0.04 3.68 3.85 2bunA11 PRO 69 HD3 -0.13 0.09 -0.17 -0.04 3.65 3.40 2bunA11 ALA 70 H -0.34 0.20 -0.14 -0.55 8.40 7.57 2bunA11 ALA 70 HA -0.01 0.10 0.48 -0.75 4.34 4.16 2bunA11 ALA 70 HB3 0.09 0.04 0.06 -0.04 1.41 1.56 2bunA11 ALA 71 H 0.12 0.46 -0.08 -0.55 8.40 8.35 2bunA11 ALA 71 HA 0.09 0.10 0.55 -0.75 4.34 4.33 2bunA11 ALA 71 HB3 0.09 0.05 0.13 -0.04 1.41 1.64 2bunA11 VAL 72 H 0.01 0.45 -0.28 -0.55 8.24 7.87 2bunA11 VAL 72 HA -0.04 0.04 0.27 -0.75 4.13 3.65 2bunA11 VAL 72 HB -0.01 0.16 -0.05 -0.04 2.12 2.18 2bunA11 VAL 72 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 2bunA11 VAL 72 HG23 -0.01 0.01 -0.44 -0.04 0.95 0.47 2bunA11 ALA 73 H -0.01 0.53 -0.22 -0.55 8.40 8.15 2bunA11 ALA 73 HA -0.01 0.01 0.43 -0.75 4.34 4.01 2bunA11 ALA 73 HB3 -0.01 0.03 0.05 -0.04 1.41 1.45 2bunA11 GLU 74 H 0.03 0.57 -0.25 -0.55 8.60 8.40 2bunA11 GLU 74 HA 0.08 0.02 0.57 -0.75 4.29 4.20 2bunA11 GLU 74 HB2 0.10 0.04 0.17 -0.04 2.09 2.36 2bunA11 GLU 74 HB3 0.10 0.13 0.22 -0.04 1.99 2.40 2bunA11 GLU 74 HG2 0.36 -0.01 -0.24 -0.04 2.34 2.40 2bunA11 GLU 74 HG3 0.23 -0.03 0.03 -0.04 2.34 2.53 2bunA11 VAL 75 H -0.04 0.65 -0.22 -0.55 8.24 8.08 2bunA11 VAL 75 HA -0.20 0.04 0.47 -0.75 4.13 3.69 2bunA11 VAL 75 HB -0.12 0.15 0.19 -0.04 2.12 2.30 2bunA11 VAL 75 HG13 -0.17 -0.03 -0.14 -0.04 0.97 0.59 2bunA11 VAL 75 HG23 -0.52 0.02 -0.04 -0.04 0.95 0.36 2bunA11 MET 76 H -0.04 0.78 0.07 -0.55 8.47 8.74 2bunA11 MET 76 HA -0.08 -0.04 0.34 -0.75 4.52 3.98 2bunA11 MET 76 HB2 -0.03 0.11 0.21 -0.04 2.15 2.40 2bunA11 MET 76 HB3 -0.05 -0.03 -0.00 -0.04 2.03 1.91 2bunA11 MET 76 HG2 -0.03 0.37 0.03 -0.04 2.63 2.96 2bunA11 MET 76 HG3 -0.01 -0.06 -0.11 -0.04 2.56 2.33 2bunA11 MET 76 HE3 -0.11 0.00 -0.10 -0.04 2.10 1.85 2bunA11 SER 77 H -0.01 0.89 -0.14 -0.55 8.46 8.65 2bunA11 SER 77 HA -0.05 -0.02 0.26 -0.75 4.49 3.92 2bunA11 SER 77 HB2 -0.07 0.12 0.14 -0.04 3.95 4.10 2bunA11 SER 77 HB3 -0.10 -0.05 0.05 -0.04 3.93 3.79 2bunA11 HIS 78 H 0.08 0.46 -0.37 -0.55 8.41 8.03 2bunA11 HIS 78 HA -0.02 0.06 0.52 -0.75 4.63 4.44 2bunA11 HIS 78 HB2 -0.06 0.12 0.19 -0.04 3.26 3.47 2bunA11 HIS 78 HB3 -0.03 -0.09 -0.00 -0.04 3.20 3.04 2bunA11 HIS 78 HD2 0.00 -0.03 -0.01 -0.04 6.97 6.90 2bunA11 HIS 78 HE1 0.07 -0.05 -0.03 -0.04 7.75 7.70 2bunA11 ILE 79 H 0.00 0.73 0.02 -0.55 8.25 8.45 2bunA11 ILE 79 HA -0.04 -0.01 0.27 -0.75 4.18 3.65 2bunA11 ILE 79 HB -0.16 0.02 -0.10 -0.04 1.89 1.62 2bunA11 ILE 79 HG12 -0.10 -0.06 -0.06 -0.04 1.49 1.22 2bunA11 ILE 79 HG13 -0.08 0.48 -0.08 -0.04 1.21 1.49 2bunA11 ILE 79 HG23 -0.07 -0.04 -0.02 -0.04 0.93 0.76 2bunA11 ILE 79 HD13 -0.06 -0.04 -0.14 -0.04 0.88 0.60 2bunA11 GLN 80 H -0.04 0.83 -0.12 -0.55 8.47 8.59 2bunA11 GLN 80 HA -0.05 0.08 0.65 -0.75 4.36 4.29 2bunA11 GLN 80 HB2 -0.05 0.06 -0.02 -0.04 2.15 2.10 2bunA11 GLN 80 HB3 -0.05 -0.02 0.09 -0.04 2.02 2.00 2bunA11 GLN 80 HG2 -0.08 0.14 0.01 -0.04 2.40 2.43 2bunA11 GLN 80 HG3 -0.07 -0.09 -0.04 -0.04 2.39 2.16 2bunA11 GLN 80 HE21 -0.18 0.05 -0.01 -0.04 6.97 6.79 2bunA11 GLN 80 HE22 -0.09 -0.02 0.09 -0.04 7.69 7.64 2bunA11 ARG 81 H -0.02 0.29 -0.47 -0.55 8.46 7.71 2bunA11 ARG 81 HA -0.01 0.16 0.83 -0.75 4.34 4.57 2bunA11 ARG 81 HB2 -0.03 0.12 0.17 -0.04 1.90 2.12 2bunA11 ARG 81 HB3 -0.02 -0.08 0.21 -0.04 1.80 1.87 2bunA11 ARG 81 HG2 -0.05 0.15 0.02 -0.04 1.67 1.75 2bunA11 ARG 81 HG3 -0.05 -0.08 0.05 -0.04 1.67 1.55 2bunA11 ARG 81 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.13 2bunA11 ARG 81 HD3 -0.02 0.12 -0.19 -0.04 3.22 3.09 2bunA11 ASP 82 H 0.05 0.17 -0.86 -0.55 8.40 7.22 2bunA11 ASP 82 HA 0.02 0.12 0.47 -0.75 4.63 4.48 2bunA11 ASP 82 HB2 0.03 0.27 0.16 -0.04 2.71 3.13 2bunA11 ASP 82 HB3 0.26 -0.01 0.03 -0.04 2.70 2.95 2bunA11 ARG 83 H 0.13 -0.15 0.16 -0.55 8.46 8.05 2bunA11 ARG 83 HA 0.08 0.14 0.56 -0.75 4.34 4.36 2bunA11 ARG 83 HB2 0.04 -0.03 -0.06 -0.04 1.90 1.81 2bunA11 ARG 83 HB3 0.04 0.30 -0.32 -0.04 1.80 1.78 2bunA11 ARG 83 HG2 0.02 0.12 -0.17 -0.04 1.67 1.60 2bunA11 ARG 83 HG3 0.02 -0.23 -0.15 -0.04 1.67 1.28 2bunA11 ARG 83 HD2 0.02 -0.01 -0.09 -0.04 3.22 3.10 2bunA11 ARG 83 HD3 0.03 -0.02 -0.37 -0.04 3.22 2.83 2bunA11 ARG 84 H 0.04 -0.01 0.21 -0.55 8.46 8.16 2bunA11 ARG 84 HA 0.08 0.11 0.57 -0.75 4.34 4.34 2bunA11 ARG 84 HB2 -0.00 -0.06 0.16 -0.04 1.90 1.96 2bunA11 ARG 84 HB3 0.09 -0.02 0.06 -0.04 1.80 1.88 2bunA11 ARG 84 HG2 -0.02 -0.01 0.14 -0.04 1.67 1.73 2bunA11 ARG 84 HG3 -0.04 0.03 0.06 -0.04 1.67 1.69 2bunA11 ARG 84 HD2 0.03 -0.07 0.07 -0.04 3.22 3.21 2bunA11 ARG 84 HD3 0.03 0.04 0.00 -0.04 3.22 3.24 2bunA11 HIS 85 H 0.18 -0.05 0.06 -0.55 8.41 8.05 2bunA11 HIS 85 HA 0.25 -0.09 0.77 -0.75 4.63 4.80 2bunA11 HIS 85 HB2 0.38 0.21 0.23 -0.04 3.26 4.04 2bunA11 HIS 85 HB3 0.38 -0.04 0.06 -0.04 3.20 3.55 2bunA11 HIS 85 HD2 0.02 -0.16 -0.14 -0.04 6.97 6.65 2bunA11 HIS 85 HE1 -0.30 0.02 -0.10 -0.04 7.75 7.33 2bunA11 SER 86 H 0.25 0.84 0.26 -0.55 8.46 9.27 2bunA11 SER 86 HA 0.07 0.27 0.84 -0.75 4.49 4.92 2bunA11 SER 86 HB2 0.10 -0.02 -0.38 -0.04 3.95 3.61 2bunA11 SER 86 HB3 0.04 0.04 -0.10 -0.04 3.93 3.88 2bunA11 ASN 87 H -0.01 0.30 0.08 -0.55 8.53 8.34 2bunA11 ASN 87 HA -0.04 0.10 0.38 -0.75 4.76 4.45 2bunA11 ASN 87 HB2 -0.01 0.03 -0.03 -0.04 2.88 2.83 2bunA11 ASN 87 HB3 -0.02 0.05 -0.03 -0.04 2.79 2.75 2bunA11 ASN 87 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 2bunA11 ASN 87 HD22 -0.00 0.05 0.01 -0.04 7.74 7.75 2bunA11 VAL 88 H -0.19 0.33 -0.38 -0.55 8.24 7.44 2bunA11 VAL 88 HA -0.14 0.03 0.41 -0.75 4.13 3.68 2bunA11 VAL 88 HB -1.26 -0.09 -0.10 -0.04 2.12 0.64 2bunA11 VAL 88 HG13 -0.21 0.02 -0.16 -0.04 0.97 0.59 2bunA11 VAL 88 HG23 -0.56 -0.02 -0.23 -0.04 0.95 0.10 2bunA11 GLU 89 H 0.04 0.76 0.17 -0.55 8.60 9.02 2bunA11 GLU 89 HA -0.02 0.22 1.19 -0.75 4.29 4.91 2bunA11 GLU 89 HB2 0.00 -0.00 -0.21 -0.04 2.09 1.84 2bunA11 GLU 89 HB3 0.04 0.01 0.14 -0.04 1.99 2.14 2bunA11 GLU 89 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.27 2bunA11 GLU 89 HG3 0.02 -0.06 -0.08 -0.04 2.34 2.18 2bunA11 ILE 90 H -0.02 0.30 -0.03 -0.55 8.25 7.95 2bunA11 ILE 90 HA 0.21 0.01 0.41 -0.75 4.18 4.06 2bunA11 ILE 90 HB 0.04 -0.15 0.08 -0.04 1.89 1.81 2bunA11 ILE 90 HG12 -0.04 0.08 0.09 -0.04 1.49 1.58 2bunA11 ILE 90 HG13 -0.03 0.02 -0.01 -0.04 1.21 1.15 2bunA11 ILE 90 HG23 0.09 0.03 -0.17 -0.04 0.93 0.84 2bunA11 ILE 90 HD13 -0.16 -0.00 -0.11 -0.04 0.88 0.57 2bunA11 LEU 91 H 0.05 0.10 -0.08 -0.55 8.37 7.89 2bunA11 LEU 91 HA 0.04 -0.00 0.32 -0.75 4.35 3.95 2bunA11 LEU 91 HB2 0.08 0.30 0.19 -0.04 1.64 2.17 2bunA11 LEU 91 HB3 0.04 -0.04 0.10 -0.04 1.64 1.70 2bunA11 LEU 91 HG 0.05 -0.00 -0.40 -0.04 1.64 1.25 2bunA11 LEU 91 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 2bunA11 LEU 91 HD23 0.02 -0.02 0.00 -0.04 0.89 0.86 2bunA11 ALA 92 H 0.10 0.37 -1.03 -0.55 8.40 7.29 2bunA11 ALA 92 HA 0.06 0.17 1.01 -0.75 4.34 4.83 2bunA11 ALA 92 HB3 0.09 0.07 0.06 -0.04 1.41 1.59 2bunA11 GLU 93 H 0.05 0.28 0.05 -0.55 8.60 8.44 2bunA11 GLU 93 HA 0.08 0.28 1.03 -0.75 4.29 4.92 2bunA11 GLU 93 HB2 0.03 0.01 0.10 -0.04 2.09 2.20 2bunA11 GLU 93 HB3 0.04 0.00 0.01 -0.04 1.99 1.99 2bunA11 GLU 93 HG2 0.05 0.01 -0.02 -0.04 2.34 2.34 2bunA11 GLU 93 HG3 0.05 -0.11 -0.47 -0.04 2.34 1.77 2bunA11 GLU 94 H 0.08 0.83 0.31 -0.55 8.60 9.28 2bunA11 GLU 94 HA 0.04 0.18 1.03 -0.75 4.29 4.80 2bunA11 GLU 94 HB2 0.06 0.08 0.01 -0.04 2.09 2.20 2bunA11 GLU 94 HB3 0.06 0.02 -0.08 -0.04 1.99 1.95 2bunA11 GLU 94 HG2 0.11 0.15 0.09 -0.04 2.34 2.66 2bunA11 GLU 94 HG3 0.12 -0.09 -0.01 -0.04 2.34 2.32 2bunA11 SER 95 H 0.04 0.18 0.21 -0.55 8.46 8.34 2bunA11 SER 95 HA 0.03 0.05 0.80 -0.75 4.49 4.61 2bunA11 SER 95 HB2 0.03 -0.00 0.23 -0.04 3.95 4.16 2bunA11 SER 95 HB3 0.02 0.14 0.18 -0.04 3.93 4.24 2bunA11 ILE 96 H 0.05 0.51 0.25 -0.55 8.25 8.50 2bunA11 ILE 96 HA 0.06 0.26 0.83 -0.75 4.18 4.59 2bunA11 ILE 96 HB 0.09 -0.29 0.13 -0.04 1.89 1.78 2bunA11 ILE 96 HG12 0.08 -0.05 -0.34 -0.04 1.49 1.14 2bunA11 ILE 96 HG13 0.07 -0.03 -0.55 -0.04 1.21 0.65 2bunA11 ILE 96 HG23 0.12 0.05 -0.23 -0.04 0.93 0.83 2bunA11 ILE 96 HD13 0.10 0.00 -0.13 -0.04 0.88 0.81 2bunA11 ALA 97 H 0.07 0.27 0.11 -0.55 8.40 8.30 2bunA11 ALA 97 HA 0.05 0.07 0.79 -0.75 4.34 4.49 2bunA11 ALA 97 HB3 0.04 0.05 -0.04 -0.04 1.41 1.43 2bunA11 LYS 98 H 0.07 -0.10 -0.07 -0.55 8.42 7.77 2bunA11 LYS 98 HA 0.10 -0.04 0.17 -0.75 4.32 3.79 2bunA11 LYS 98 HB2 0.06 -0.06 -0.36 -0.04 1.87 1.47 2bunA11 LYS 98 HB3 0.06 0.36 0.04 -0.04 1.79 2.20 2bunA11 LYS 98 HG2 0.07 -0.20 0.11 -0.04 1.46 1.40 2bunA11 LYS 98 HG3 0.05 0.03 -0.12 -0.04 1.46 1.37 2bunA11 LYS 98 HD2 0.05 0.15 0.02 -0.04 1.69 1.87 2bunA11 LYS 98 HD3 0.05 -0.09 0.05 -0.04 1.68 1.65 2bunA11 LYS 98 HE2 0.03 -0.03 -0.10 -0.04 2.99 2.85 2bunA11 LYS 98 HE3 0.05 -0.04 -0.10 -0.04 2.99 2.85 2bunA11 ARG 99 H 0.08 0.02 0.12 -0.55 8.46 8.13 2bunA11 ARG 99 HA 0.06 -0.01 0.28 -0.75 4.34 3.92 2bunA11 ARG 99 HB2 0.05 0.09 -0.53 -0.04 1.90 1.46 2bunA11 ARG 99 HB3 0.05 0.09 0.20 -0.04 1.80 2.10 2bunA11 ARG 99 HG2 0.04 -0.02 -0.00 -0.04 1.67 1.64 2bunA11 ARG 99 HG3 0.03 0.03 -0.01 -0.04 1.67 1.68 2bunA11 ARG 99 HD2 0.04 -0.05 -0.07 -0.04 3.22 3.09 2bunA11 ARG 99 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 2bunA11 ARG 100 H 0.14 -0.14 -0.03 -0.55 8.46 7.87 2bunA11 ARG 100 HA 0.11 0.32 0.87 -0.75 4.34 4.88 2bunA11 ARG 100 HB2 0.39 -0.15 0.06 -0.04 1.90 2.16 2bunA11 ARG 100 HB3 0.44 0.08 -0.04 -0.04 1.80 2.24 2bunA11 ARG 100 HG2 0.19 0.13 -0.16 -0.04 1.67 1.79 2bunA11 ARG 100 HG3 0.18 -0.13 -0.36 -0.04 1.67 1.32 2bunA11 ARG 100 HD2 0.24 0.02 -0.11 -0.04 3.22 3.32 2bunA11 ARG 100 HD3 0.37 -0.07 -0.11 -0.04 3.22 3.37 2bunA11 PHE 101 H 0.30 -0.04 0.09 -0.55 8.34 8.14 2bunA11 PHE 101 HA 0.07 0.35 0.92 -0.75 4.62 5.20 2bunA11 PHE 101 HB2 -0.07 -0.12 0.02 -0.04 3.15 2.95 2bunA11 PHE 101 HB3 0.15 0.20 0.17 -0.04 3.06 3.53 2bunA11 PHE 101 HD2 -0.03 -0.08 -0.11 -0.04 7.28 7.02 2bunA11 PHE 101 HE2 0.30 -0.01 -0.08 -0.04 7.38 7.55 2bunA11 PHE 101 HZ 0.40 0.00 -0.08 -0.04 7.32 7.61 2bunA11 ALA 102 H 0.15 -0.18 -0.04 -0.55 8.40 7.79 2bunA11 ALA 102 HA 0.07 -0.03 0.30 -0.75 4.34 3.92 2bunA11 ALA 102 HB3 0.06 0.06 -0.10 -0.04 1.41 1.39 2bunA11 GLY 103 H 0.18 0.43 -0.82 -0.55 8.43 7.67 2bunA11 GLY 103 HA2 -0.09 0.10 0.37 -0.51 4.01 3.87 2bunA11 GLY 103 HA3 0.01 0.17 0.44 -0.51 4.01 4.12 2bunA11 TRP 104 H 0.08 0.23 0.16 -0.55 7.97 7.90 2bunA11 TRP 104 HA -0.21 0.21 1.08 -0.75 4.62 4.94 2bunA11 TRP 104 HB2 -0.19 -0.00 -0.18 -0.04 3.23 2.82 2bunA11 TRP 104 HB3 -0.16 0.04 0.02 -0.04 3.23 3.09 2bunA11 TRP 104 HD1 -0.28 0.01 -0.07 -0.04 7.22 6.84 2bunA11 TRP 104 HE1 -0.17 -0.01 -0.15 -0.04 10.20 9.83 2bunA11 TRP 104 HE3 -0.13 0.01 -0.28 -0.04 7.59 7.15 2bunA11 TRP 104 HZ2 -0.07 -0.06 -0.13 -0.04 7.44 7.14 2bunA11 TRP 104 HZ3 -0.07 0.02 -0.12 -0.04 7.13 6.92 2bunA11 TRP 104 HH2 -0.04 -0.10 -0.07 -0.04 7.19 6.93 2bunA11 HIS 105 H -0.95 0.17 -0.31 -0.55 8.41 6.78 2bunA11 HIS 105 HA -0.44 0.21 0.88 -0.75 4.63 4.53 2bunA11 HIS 105 HB2 -0.44 -0.02 0.22 -0.04 3.26 2.98 2bunA11 HIS 105 HB3 -0.29 -0.03 0.03 -0.04 3.20 2.87 2bunA11 HIS 105 HD2 -0.05 -0.04 -0.01 -0.04 6.97 6.84 2bunA11 HIS 105 HE1 0.11 0.31 0.11 -0.04 7.75 8.23 2bunA11 MET 106 H -0.33 0.31 0.17 -0.55 8.47 8.07 2bunA11 MET 106 HA -0.52 0.13 0.96 -0.75 4.52 4.33 2bunA11 MET 106 HB2 -0.49 0.09 -0.16 -0.04 2.15 1.55 2bunA11 MET 106 HB3 -0.09 -0.04 0.08 -0.04 2.03 1.94 2bunA11 MET 106 HG2 0.11 0.07 0.02 -0.04 2.63 2.79 2bunA11 MET 106 HG3 0.25 0.04 -0.02 -0.04 2.56 2.79 2bunA11 MET 106 HE3 0.20 0.04 -0.04 -0.04 2.10 2.26 2bunA11 GLN 107 H -0.18 0.35 0.21 -0.55 8.47 8.30 2bunA11 GLN 107 HA -0.06 0.10 0.38 -0.75 4.36 4.03 2bunA11 GLN 107 HB2 -0.02 0.20 0.29 -0.04 2.15 2.59 2bunA11 GLN 107 HB3 0.04 -0.09 0.14 -0.04 2.02 2.07 2bunA11 GLN 107 HG2 0.03 -0.01 -0.12 -0.04 2.40 2.27 2bunA11 GLN 107 HG3 0.08 0.04 0.10 -0.04 2.39 2.57 2bunA11 GLN 107 HE21 0.07 -0.05 0.03 -0.04 6.97 6.98 2bunA11 GLN 107 HE22 0.15 0.25 0.15 -0.04 7.69 8.20 2bunA11 LEU 108 H -0.02 0.03 -0.32 -0.55 8.37 7.51 2bunA11 LEU 108 HA -0.03 0.01 0.33 -0.75 4.35 3.92 2bunA11 LEU 108 HB2 -0.00 -0.02 0.03 -0.04 1.64 1.61 2bunA11 LEU 108 HB3 0.02 0.02 -0.03 -0.04 1.64 1.61 2bunA11 LEU 108 HG 0.01 0.06 -0.34 -0.04 1.64 1.33 2bunA11 LEU 108 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.85 2bunA11 LEU 108 HD23 0.03 0.01 -0.11 -0.04 0.89 0.77 2bunA11 SER 109 H -0.03 0.27 -0.30 -0.55 8.46 7.86 2bunA11 SER 109 HA -0.00 0.04 0.38 -0.75 4.49 4.16 2bunA11 SER 109 HB2 0.01 0.02 0.09 -0.04 3.95 4.02 2bunA11 SER 109 HB3 -0.01 0.08 0.05 -0.04 3.93 4.01 2bunA11 CYS 110 H 0.00 0.16 0.35 -0.55 8.50 8.47 2bunA11 CYS 110 HA 0.01 0.20 0.89 -0.75 4.58 4.93 2bunA11 CYS 110 HB2 0.01 0.02 0.18 -0.04 2.97 3.14 2bunA11 CYS 110 HB3 0.01 0.02 -0.02 -0.04 2.97 2.94 2bunA11 SER 111 H -0.00 0.71 0.25 -0.55 8.46 8.87 2bunA11 SER 111 HA -0.01 0.03 0.51 -0.75 4.49 4.26 2bunA11 SER 111 HB2 -0.01 -0.14 0.09 -0.04 3.95 3.85 2bunA11 SER 111 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 2bunA11 GLU 112 H -0.01 0.20 0.15 -0.55 8.60 8.40 2bunA11 GLU 112 HA 0.00 0.16 0.36 -0.75 4.29 4.06 2bunA11 GLU 112 HB2 -0.00 0.04 0.10 -0.04 2.09 2.19 2bunA11 GLU 112 HB3 0.00 0.01 0.17 -0.04 1.99 2.13 2bunA11 GLU 112 HG2 0.01 0.07 0.03 -0.04 2.34 2.40 2bunA11 GLU 112 HG3 0.00 -0.04 -0.05 -0.04 2.34 2.21 2bunA11 ALA 113 H -0.00 0.17 -0.50 -0.55 8.40 7.53 2bunA11 ALA 113 HA -0.00 0.07 0.60 -0.75 4.34 4.25 2bunA11 ALA 113 HB3 -0.00 0.04 0.07 -0.04 1.41 1.47 2bunA11 ASP 114 H 0.00 0.23 -0.26 -0.55 8.40 7.82 2bunA11 ASP 114 HA 0.00 0.11 0.46 -0.75 4.63 4.45 2bunA11 ASP 114 HB2 0.00 0.09 0.14 -0.04 2.71 2.89 2bunA11 ASP 114 HB3 0.00 0.00 0.12 -0.04 2.70 2.78 2bunA11 MET 115 H 0.00 0.13 -0.19 -0.55 8.47 7.87 2bunA11 MET 115 HA 0.00 0.17 0.55 -0.75 4.52 4.49 2bunA11 MET 115 HB2 0.00 0.00 0.08 -0.04 2.15 2.20 2bunA11 MET 115 HB3 0.00 0.01 0.08 -0.04 2.03 2.09 2bunA11 MET 115 HG2 0.00 0.17 0.14 -0.04 2.63 2.90 2bunA11 MET 115 HG3 0.00 -0.16 -0.22 -0.04 2.56 2.14 2bunA11 MET 115 HE3 0.00 0.00 -0.06 -0.04 2.10 2.01 2bunA11 ARG 116 H 0.00 0.14 -0.59 -0.55 8.46 7.46 2bunA11 ARG 116 HA 0.00 0.09 0.38 -0.75 4.34 4.05 2bunA11 ARG 116 HB2 0.00 0.15 -0.46 -0.04 1.90 1.56 2bunA11 ARG 116 HB3 0.00 0.04 0.14 -0.04 1.80 1.94 2bunA11 ARG 116 HG2 0.00 0.01 -0.03 -0.04 1.67 1.61 2bunA11 ARG 116 HG3 0.00 -0.15 -0.01 -0.04 1.67 1.47 2bunA11 ARG 116 HD2 0.00 -0.06 0.01 -0.04 3.22 3.13 2bunA11 ARG 116 HD3 0.00 0.34 0.12 -0.04 3.22 3.64 2bunA11 SER 117 H 0.00 0.92 0.40 -0.55 8.46 9.24 2bunA11 SER 117 HA 0.00 0.24 0.32 -0.75 4.49 4.30 2bunA11 SER 117 HB2 0.00 0.02 0.20 -0.04 3.95 4.13 2bunA11 SER 117 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2bunA11 LEU 118 H 0.00 0.03 -0.74 -0.55 8.37 7.12 2bunA11 LEU 118 HA 0.00 0.20 0.67 -0.75 4.35 4.47 2bunA11 LEU 118 HB2 0.00 0.02 0.06 -0.04 1.64 1.68 2bunA11 LEU 118 HB3 0.00 0.00 0.02 -0.04 1.64 1.62 2bunA11 LEU 118 HG 0.00 -0.00 -0.07 -0.04 1.64 1.52 2bunA11 LEU 118 HD13 -0.00 -0.04 -0.16 -0.04 0.93 0.70 2bunA11 LEU 118 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.81 2bunA11 GLY 119 H 0.00 0.20 -0.11 -0.55 8.43 7.97 2bunA11 GLY 119 HA2 0.00 0.01 0.11 -0.51 4.01 3.62 2bunA11 GLY 119 HA3 0.00 0.12 0.38 -0.51 4.01 4.01 2bunA11 LEU 120 H 0.00 0.10 0.16 -0.55 8.37 8.09 2bunA11 LEU 120 HA 0.00 0.11 0.60 -0.75 4.35 4.30 2bunA11 LEU 120 HB2 -0.00 -0.08 0.18 -0.04 1.64 1.70 2bunA11 LEU 120 HB3 0.00 0.03 0.24 -0.04 1.64 1.87 2bunA11 LEU 120 HG 0.00 0.02 -0.11 -0.04 1.64 1.51 2bunA11 LEU 120 HD13 0.00 0.00 0.07 -0.04 0.93 0.96 2bunA11 LEU 120 HD23 0.00 -0.00 0.06 -0.04 0.89 0.91 2bunA11 ALA 121 H 0.00 0.53 -0.14 -0.55 8.40 8.24 2bunA11 ALA 121 HA 0.00 0.22 0.91 -0.75 4.34 4.72 2bunA11 ALA 121 HB3 0.00 -0.02 -0.09 -0.04 1.41 1.26 2bunA11 GLU 122 H 0.00 0.44 -0.04 -0.55 8.60 8.45 2bunA11 GLU 122 HA 0.00 0.16 0.65 -0.75 4.29 4.34 2bunA11 GLU 122 HB2 0.00 0.01 -0.35 -0.04 2.09 1.71 2bunA11 GLU 122 HB3 0.00 0.07 -0.14 -0.04 1.99 1.88 2bunA11 GLU 122 HG2 0.00 0.02 -0.09 -0.04 2.34 2.23 2bunA11 GLU 122 HG3 0.00 0.03 -0.32 -0.04 2.34 2.00 2bunA11 SER 123 H 0.00 0.20 0.03 -0.55 8.46 8.15 2bunA11 SER 123 HA 0.00 0.07 0.67 -0.75 4.49 4.48 2bunA11 SER 123 HB2 0.00 -0.00 0.07 -0.04 3.95 3.98 2bunA11 SER 123 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 2bunA11 ARG 124 H 0.00 0.33 0.24 -0.55 8.46 8.48 2bunA11 ARG 124 HA 0.00 0.20 0.82 -0.75 4.34 4.61 2bunA11 ARG 124 HB2 0.00 -0.01 0.11 -0.04 1.90 1.96 2bunA11 ARG 124 HB3 0.00 0.03 -0.00 -0.04 1.80 1.79 2bunA11 ARG 124 HG2 0.00 0.14 -0.24 -0.04 1.67 1.53 2bunA11 ARG 124 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.60 2bunA11 ARG 124 HD2 0.00 0.04 0.08 -0.04 3.22 3.31 2bunA11 ARG 124 HD3 0.00 -0.05 0.20 -0.04 3.22 3.33 2bunA11 GLN 125 H 0.00 -0.06 -0.12 -0.55 8.47 7.74 2bunA11 GLN 125 HA 0.00 0.03 0.14 -0.75 4.36 3.78 2bunA11 GLN 125 HB2 0.00 0.01 0.02 -0.04 2.15 2.15 2bunA11 GLN 125 HB3 0.00 -0.02 -0.08 -0.04 2.02 1.88 2bunA11 GLN 125 HG2 0.00 0.02 -0.59 -0.04 2.40 1.79 2bunA11 GLN 125 HG3 0.00 0.07 -0.03 -0.04 2.39 2.39 2bunA11 GLN 125 HE21 0.00 0.05 -0.09 -0.04 6.97 6.89 2bunA11 GLN 125 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59