============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 13 1.040 -6.702 -8.169 -2.013 -99.200 -91.000 TRP6 13 1.020 -8.378 -7.546 -3.552 -99.200 -91.000 HIS 14 0.900 -1.598 -12.206 -4.304 -99.200 -91.000 TYR 40 0.840 -17.041 -11.190 -2.877 -99.200 -91.000 TYR 45 0.840 -9.839 -3.137 2.931 -99.200 -91.000 PHE 49 1.000 -6.370 -0.589 6.420 -99.200 -91.000 TYR 72 0.840 -3.669 0.155 -10.181 -99.200 -91.000 PHE 85 1.000 -14.102 6.692 -7.567 -99.200 -91.000 TYR 86 0.840 -8.344 5.594 -8.629 -99.200 -91.000 HIS 95 0.900 6.217 0.873 -9.258 -99.200 -91.000 TRP 101 1.040 7.574 20.486 1.747 -99.200 -91.000 TRP6 101 1.020 6.738 19.727 3.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1mA11 GLY 1 HA2 0.00 -0.10 0.20 -0.51 4.01 3.59 1x1mA11 GLY 1 HA3 0.00 -0.00 0.10 -0.51 4.01 3.60 1x1mA11 SER 2 H 0.00 0.05 0.07 -0.55 8.46 8.03 1x1mA11 SER 2 HA 0.00 0.03 0.44 -0.75 4.49 4.21 1x1mA11 SER 2 HB2 0.00 -0.02 0.12 -0.04 3.95 4.02 1x1mA11 SER 2 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 1x1mA11 SER 3 H 0.00 0.15 0.23 -0.55 8.46 8.29 1x1mA11 SER 3 HA 0.00 0.16 0.93 -0.75 4.49 4.82 1x1mA11 SER 3 HB2 0.00 -0.01 0.01 -0.04 3.95 3.91 1x1mA11 SER 3 HB3 0.00 0.14 -0.00 -0.04 3.93 4.03 1x1mA11 GLY 4 H 0.00 0.20 0.12 -0.55 8.43 8.21 1x1mA11 GLY 4 HA2 0.00 0.15 0.95 -0.51 4.01 4.60 1x1mA11 GLY 4 HA3 0.00 0.03 0.27 -0.51 4.01 3.81 1x1mA11 SER 5 H 0.00 0.16 0.15 -0.55 8.46 8.22 1x1mA11 SER 5 HA 0.01 0.09 0.67 -0.75 4.49 4.50 1x1mA11 SER 5 HB2 0.01 -0.05 0.02 -0.04 3.95 3.88 1x1mA11 SER 5 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 1x1mA11 SER 6 H 0.01 0.03 0.17 -0.55 8.46 8.12 1x1mA11 SER 6 HA 0.01 0.22 0.86 -0.75 4.49 4.82 1x1mA11 SER 6 HB2 0.01 0.02 0.02 -0.04 3.95 3.96 1x1mA11 SER 6 HB3 0.01 -0.06 0.02 -0.04 3.93 3.86 1x1mA11 GLY 7 H 0.01 -0.06 0.09 -0.55 8.43 7.93 1x1mA11 GLY 7 HA2 0.01 -0.04 0.41 -0.51 4.01 3.88 1x1mA11 GLY 7 HA3 0.01 0.18 0.54 -0.51 4.01 4.22 1x1mA11 MET 8 H 0.02 0.07 0.15 -0.55 8.47 8.16 1x1mA11 MET 8 HA 0.02 0.11 0.65 -0.75 4.52 4.55 1x1mA11 MET 8 HB2 0.02 -0.05 0.08 -0.04 2.15 2.16 1x1mA11 MET 8 HB3 0.02 0.07 0.09 -0.04 2.03 2.17 1x1mA11 MET 8 HG2 0.03 0.13 -0.05 -0.04 2.63 2.69 1x1mA11 MET 8 HG3 0.03 -0.08 0.11 -0.04 2.56 2.58 1x1mA11 MET 8 HE3 0.05 0.01 -0.05 -0.04 2.10 2.07 1x1mA11 SER 9 H 0.03 0.03 0.13 -0.55 8.46 8.10 1x1mA11 SER 9 HA 0.02 0.07 0.30 -0.75 4.49 4.13 1x1mA11 SER 9 HB2 0.04 -0.01 -0.02 -0.04 3.95 3.92 1x1mA11 SER 9 HB3 0.03 -0.01 0.15 -0.04 3.93 4.06 1x1mA11 LEU 10 H 0.03 0.08 0.16 -0.55 8.37 8.10 1x1mA11 LEU 10 HA 0.04 0.22 0.85 -0.75 4.35 4.71 1x1mA11 LEU 10 HB2 0.03 -0.06 0.09 -0.04 1.64 1.66 1x1mA11 LEU 10 HB3 0.04 0.07 -0.01 -0.04 1.64 1.70 1x1mA11 LEU 10 HG 0.02 -0.02 -0.01 -0.04 1.64 1.58 1x1mA11 LEU 10 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 1x1mA11 LEU 10 HD23 0.02 0.05 -0.27 -0.04 0.89 0.65 1x1mA11 SER 11 H 0.06 0.23 0.13 -0.55 8.46 8.34 1x1mA11 SER 11 HA 0.09 0.10 0.94 -0.75 4.49 4.86 1x1mA11 SER 11 HB2 0.09 -0.05 -0.04 -0.04 3.95 3.91 1x1mA11 SER 11 HB3 0.10 0.04 -0.01 -0.04 3.93 4.02 1x1mA11 ASP 12 H 0.14 0.05 0.16 -0.55 8.40 8.19 1x1mA11 ASP 12 HA 0.10 0.18 0.61 -0.75 4.63 4.77 1x1mA11 ASP 12 HB2 0.16 -0.10 0.13 -0.04 2.71 2.87 1x1mA11 ASP 12 HB3 0.11 0.04 0.04 -0.04 2.70 2.84 1x1mA11 TRP 13 H 0.31 -0.06 0.06 -0.55 7.97 7.74 1x1mA11 TRP 13 HA 0.03 0.10 0.55 -0.75 4.62 4.54 1x1mA11 TRP 13 HB2 0.02 0.04 0.10 -0.04 3.23 3.34 1x1mA11 TRP 13 HB3 0.01 -0.05 0.08 -0.04 3.23 3.24 1x1mA11 TRP 13 HD1 -0.05 -0.06 -0.74 -0.04 7.22 6.32 1x1mA11 TRP 13 HE1 -0.11 -0.03 -0.23 -0.04 10.20 9.79 1x1mA11 TRP 13 HE3 -0.02 0.24 -0.00 -0.04 7.59 7.76 1x1mA11 TRP 13 HZ2 -0.08 -0.00 -0.22 -0.04 7.44 7.09 1x1mA11 TRP 13 HZ3 -0.07 -0.00 0.02 -0.04 7.13 7.04 1x1mA11 TRP 13 HH2 -0.05 0.09 0.02 -0.04 7.19 7.21 1x1mA11 HIS 14 H -0.42 0.19 0.29 -0.55 8.41 7.93 1x1mA11 HIS 14 HA 0.15 0.18 0.99 -0.75 4.63 5.20 1x1mA11 HIS 14 HB2 0.00 0.02 0.11 -0.04 3.26 3.36 1x1mA11 HIS 14 HB3 -0.01 0.05 -0.12 -0.04 3.20 3.08 1x1mA11 HIS 14 HD2 -0.05 -0.03 -0.22 -0.04 6.97 6.62 1x1mA11 HIS 14 HE1 -0.11 -0.07 -0.01 -0.04 7.75 7.52 1x1mA11 LEU 15 H 0.16 0.48 0.35 -0.55 8.37 8.81 1x1mA11 LEU 15 HA -0.17 0.27 0.71 -0.75 4.35 4.41 1x1mA11 LEU 15 HB2 0.21 -0.05 -0.30 -0.04 1.64 1.46 1x1mA11 LEU 15 HB3 0.09 -0.06 -0.07 -0.04 1.64 1.56 1x1mA11 LEU 15 HG 0.03 0.08 0.07 -0.04 1.64 1.78 1x1mA11 LEU 15 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.88 1x1mA11 LEU 15 HD23 0.08 -0.04 -0.11 -0.04 0.89 0.78 1x1mA11 ALA 16 H -0.00 0.37 0.23 -0.55 8.40 8.45 1x1mA11 ALA 16 HA 0.04 0.17 0.91 -0.75 4.34 4.70 1x1mA11 ALA 16 HB3 0.00 0.07 0.08 -0.04 1.41 1.52 1x1mA11 VAL 17 H -0.01 0.41 0.36 -0.55 8.24 8.46 1x1mA11 VAL 17 HA -0.04 0.14 1.00 -0.75 4.13 4.48 1x1mA11 VAL 17 HB -0.00 0.08 0.09 -0.04 2.12 2.25 1x1mA11 VAL 17 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.76 1x1mA11 VAL 17 HG23 0.00 0.02 -0.28 -0.04 0.95 0.65 1x1mA11 LYS 18 H -0.08 0.61 0.37 -0.55 8.42 8.76 1x1mA11 LYS 18 HA 0.01 0.18 0.81 -0.75 4.32 4.56 1x1mA11 LYS 18 HB2 -0.57 0.01 -0.13 -0.04 1.87 1.14 1x1mA11 LYS 18 HB3 0.14 0.05 -0.12 -0.04 1.79 1.82 1x1mA11 LYS 18 HG2 -0.08 0.01 -0.43 -0.04 1.46 0.93 1x1mA11 LYS 18 HG3 -0.11 -0.03 -0.15 -0.04 1.46 1.13 1x1mA11 LYS 18 HD2 0.02 0.04 0.08 -0.04 1.69 1.79 1x1mA11 LYS 18 HD3 0.02 -0.03 0.01 -0.04 1.68 1.63 1x1mA11 LYS 18 HE2 0.20 -0.08 -0.06 -0.04 2.99 3.01 1x1mA11 LYS 18 HE3 0.12 -0.01 -0.02 -0.04 2.99 3.04 1x1mA11 LEU 19 H 0.08 0.32 0.07 -0.55 8.37 8.29 1x1mA11 LEU 19 HA 0.08 0.07 0.93 -0.75 4.35 4.67 1x1mA11 LEU 19 HB2 0.04 0.07 0.05 -0.04 1.64 1.76 1x1mA11 LEU 19 HB3 0.04 0.12 0.19 -0.04 1.64 1.95 1x1mA11 LEU 19 HG 0.03 -0.22 -0.01 -0.04 1.64 1.40 1x1mA11 LEU 19 HD13 0.03 0.03 0.00 -0.04 0.93 0.95 1x1mA11 LEU 19 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 1x1mA11 ALA 20 H 0.09 0.33 0.28 -0.55 8.40 8.56 1x1mA11 ALA 20 HA -0.11 0.09 0.30 -0.75 4.34 3.87 1x1mA11 ALA 20 HB3 -0.03 0.07 -0.08 -0.04 1.41 1.33 1x1mA11 ASP 21 H 0.02 0.12 -0.10 -0.55 8.40 7.89 1x1mA11 ASP 21 HA -0.00 0.11 0.46 -0.75 4.63 4.44 1x1mA11 ASP 21 HB2 0.01 -0.07 0.13 -0.04 2.71 2.74 1x1mA11 ASP 21 HB3 0.01 0.03 -0.03 -0.04 2.70 2.67 1x1mA11 GLN 22 H 0.02 0.07 -0.61 -0.55 8.47 7.40 1x1mA11 GLN 22 HA 0.00 0.23 0.87 -0.75 4.36 4.71 1x1mA11 GLN 22 HB2 0.02 -0.02 0.20 -0.04 2.15 2.30 1x1mA11 GLN 22 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 1x1mA11 GLN 22 HG2 0.01 0.20 -0.35 -0.04 2.40 2.21 1x1mA11 GLN 22 HG3 0.01 -0.10 -0.22 -0.04 2.39 2.05 1x1mA11 GLN 22 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.84 1x1mA11 GLN 22 HE22 0.01 0.05 -0.04 -0.04 7.69 7.67 1x1mA11 PRO 23 HA 0.04 0.11 0.40 -0.51 4.44 4.47 1x1mA11 PRO 23 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 1x1mA11 PRO 23 HB3 -0.03 0.02 0.08 -0.04 2.02 2.06 1x1mA11 PRO 23 HG2 -0.00 0.00 -0.02 -0.04 2.03 1.97 1x1mA11 PRO 23 HG3 -0.02 0.05 0.02 -0.04 2.03 2.04 1x1mA11 PRO 23 HD2 -0.00 0.09 0.13 -0.04 3.68 3.86 1x1mA11 PRO 23 HD3 -0.01 0.30 -0.19 -0.04 3.65 3.70 1x1mA11 LEU 24 H 0.01 -0.04 -0.57 -0.55 8.37 7.22 1x1mA11 LEU 24 HA 0.01 0.18 0.75 -0.75 4.35 4.54 1x1mA11 LEU 24 HB2 0.01 -0.02 -0.02 -0.04 1.64 1.56 1x1mA11 LEU 24 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 1x1mA11 LEU 24 HG 0.00 -0.07 -0.12 -0.04 1.64 1.41 1x1mA11 LEU 24 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1x1mA11 LEU 24 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1x1mA11 ALA 25 H 0.02 0.02 -0.16 -0.55 8.40 7.72 1x1mA11 ALA 25 HA 0.01 0.03 0.34 -0.75 4.34 3.97 1x1mA11 ALA 25 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 1x1mA11 PRO 26 HA 0.01 0.03 0.50 -0.51 4.44 4.46 1x1mA11 PRO 26 HB2 0.00 0.11 0.05 -0.04 2.28 2.40 1x1mA11 PRO 26 HB3 0.00 -0.00 0.14 -0.04 2.02 2.12 1x1mA11 PRO 26 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 1x1mA11 PRO 26 HG3 0.00 0.01 0.10 -0.04 2.03 2.11 1x1mA11 PRO 26 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 1x1mA11 PRO 26 HD3 0.01 0.13 0.19 -0.04 3.65 3.93 1x1mA11 LYS 27 H 0.01 0.08 0.21 -0.55 8.42 8.17 1x1mA11 LYS 27 HA 0.00 0.09 0.44 -0.75 4.32 4.09 1x1mA11 LYS 27 HB2 0.00 0.01 0.15 -0.04 1.87 1.99 1x1mA11 LYS 27 HB3 0.00 -0.05 0.08 -0.04 1.79 1.78 1x1mA11 LYS 27 HG2 0.00 -0.02 -0.25 -0.04 1.46 1.15 1x1mA11 LYS 27 HG3 -0.01 0.13 0.12 -0.04 1.46 1.65 1x1mA11 LYS 27 HD2 -0.00 -0.06 -0.04 -0.04 1.69 1.55 1x1mA11 LYS 27 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 1x1mA11 LYS 27 HE2 0.00 -0.01 -0.13 -0.04 2.99 2.81 1x1mA11 LYS 27 HE3 0.00 0.00 -0.06 -0.04 2.99 2.90 1x1mA11 SER 28 H -0.00 0.60 0.37 -0.55 8.46 8.89 1x1mA11 SER 28 HA 0.00 0.18 0.99 -0.75 4.49 4.91 1x1mA11 SER 28 HB2 0.00 -0.07 0.03 -0.04 3.95 3.87 1x1mA11 SER 28 HB3 0.00 -0.00 -0.09 -0.04 3.93 3.79 1x1mA11 ILE 29 H 0.01 0.20 0.16 -0.55 8.25 8.06 1x1mA11 ILE 29 HA 0.04 0.22 1.01 -0.75 4.18 4.69 1x1mA11 ILE 29 HB 0.00 -0.02 0.13 -0.04 1.89 1.96 1x1mA11 ILE 29 HG12 -0.00 -0.02 -0.10 -0.04 1.49 1.32 1x1mA11 ILE 29 HG13 -0.02 0.01 -0.03 -0.04 1.21 1.12 1x1mA11 ILE 29 HG23 0.03 0.02 -0.08 -0.04 0.93 0.87 1x1mA11 ILE 29 HD13 0.04 0.04 -0.11 -0.04 0.88 0.80 1x1mA11 LEU 30 H 0.06 0.58 0.29 -0.55 8.37 8.75 1x1mA11 LEU 30 HA 0.02 0.20 0.90 -0.75 4.35 4.72 1x1mA11 LEU 30 HB2 0.01 0.02 -0.18 -0.04 1.64 1.45 1x1mA11 LEU 30 HB3 0.03 -0.02 -0.07 -0.04 1.64 1.55 1x1mA11 LEU 30 HG -0.00 -0.01 -0.24 -0.04 1.64 1.34 1x1mA11 LEU 30 HD13 -0.03 0.01 -0.18 -0.04 0.93 0.68 1x1mA11 LEU 30 HD23 -0.05 -0.04 -0.19 -0.04 0.89 0.57 1x1mA11 GLN 31 H 0.03 0.20 0.05 -0.55 8.47 8.20 1x1mA11 GLN 31 HA 0.14 0.21 1.00 -0.75 4.36 4.96 1x1mA11 GLN 31 HB2 0.05 -0.02 0.13 -0.04 2.15 2.27 1x1mA11 GLN 31 HB3 0.08 0.03 0.02 -0.04 2.02 2.10 1x1mA11 GLN 31 HG2 0.11 0.10 -0.10 -0.04 2.40 2.47 1x1mA11 GLN 31 HG3 0.05 -0.04 -0.31 -0.04 2.39 2.05 1x1mA11 GLN 31 HE21 0.02 -0.00 -0.07 -0.04 6.97 6.87 1x1mA11 GLN 31 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.63 1x1mA11 LEU 32 H 0.11 0.17 -0.01 -0.55 8.37 8.09 1x1mA11 LEU 32 HA -0.02 0.08 0.41 -0.75 4.35 4.07 1x1mA11 LEU 32 HB2 -0.24 0.02 -0.01 -0.04 1.64 1.37 1x1mA11 LEU 32 HB3 -0.16 -0.05 -0.03 -0.04 1.64 1.36 1x1mA11 LEU 32 HG -0.08 0.04 -0.11 -0.04 1.64 1.45 1x1mA11 LEU 32 HD13 -0.28 -0.01 -0.44 -0.04 0.93 0.16 1x1mA11 LEU 32 HD23 -1.07 -0.03 -0.14 -0.04 0.89 -0.38 1x1mA11 PRO 33 HA 0.08 0.03 0.41 -0.51 4.44 4.46 1x1mA11 PRO 33 HB2 0.12 0.11 0.04 -0.04 2.28 2.51 1x1mA11 PRO 33 HB3 0.11 0.02 0.09 -0.04 2.02 2.21 1x1mA11 PRO 33 HG2 0.32 -0.00 0.13 -0.04 2.03 2.43 1x1mA11 PRO 33 HG3 0.34 0.03 0.08 -0.04 2.03 2.45 1x1mA11 PRO 33 HD2 0.18 -0.00 0.16 -0.04 3.68 3.98 1x1mA11 PRO 33 HD3 0.10 0.18 0.18 -0.04 3.65 4.07 1x1mA11 GLU 34 H 0.08 0.11 0.14 -0.55 8.60 8.38 1x1mA11 GLU 34 HA 0.09 -0.01 0.27 -0.75 4.29 3.88 1x1mA11 GLU 34 HB2 0.08 -0.00 0.08 -0.04 2.09 2.20 1x1mA11 GLU 34 HB3 0.09 -0.02 0.16 -0.04 1.99 2.17 1x1mA11 GLU 34 HG2 0.06 0.04 -0.04 -0.04 2.34 2.36 1x1mA11 GLU 34 HG3 0.06 -0.04 -0.02 -0.04 2.34 2.30 1x1mA11 THR 35 H 0.07 0.12 0.15 -0.55 8.28 8.07 1x1mA11 THR 35 HA 0.01 0.26 0.89 -0.75 4.39 4.79 1x1mA11 THR 35 HB -0.02 0.14 -0.04 -0.04 4.32 4.36 1x1mA11 THR 35 HG23 0.02 -0.04 0.05 -0.04 1.22 1.21 1x1mA11 GLU 36 H -0.03 0.19 0.13 -0.55 8.60 8.35 1x1mA11 GLU 36 HA 0.01 0.09 0.32 -0.75 4.29 3.96 1x1mA11 GLU 36 HB2 -0.00 0.05 0.11 -0.04 2.09 2.20 1x1mA11 GLU 36 HB3 -0.02 0.00 0.12 -0.04 1.99 2.06 1x1mA11 GLU 36 HG2 -0.04 0.02 0.02 -0.04 2.34 2.30 1x1mA11 GLU 36 HG3 -0.04 -0.14 0.04 -0.04 2.34 2.16 1x1mA11 LEU 37 H 0.01 -0.12 -0.68 -0.55 8.37 7.03 1x1mA11 LEU 37 HA 0.08 0.09 0.48 -0.75 4.35 4.25 1x1mA11 LEU 37 HB2 0.02 -0.11 0.15 -0.04 1.64 1.66 1x1mA11 LEU 37 HB3 0.15 0.14 0.05 -0.04 1.64 1.94 1x1mA11 LEU 37 HG -0.02 0.12 0.03 -0.04 1.64 1.73 1x1mA11 LEU 37 HD13 0.09 0.00 -0.02 -0.04 0.93 0.96 1x1mA11 LEU 37 HD23 -0.03 -0.05 -0.04 -0.04 0.89 0.72 1x1mA11 GLY 38 H 0.15 0.12 0.12 -0.55 8.43 8.27 1x1mA11 GLY 38 HA2 0.17 0.06 0.32 -0.51 4.01 4.04 1x1mA11 GLY 38 HA3 0.35 0.12 0.59 -0.51 4.01 4.56 1x1mA11 GLU 39 H 0.24 0.17 0.18 -0.55 8.60 8.65 1x1mA11 GLU 39 HA 0.29 0.09 0.54 -0.75 4.29 4.46 1x1mA11 GLU 39 HB2 0.23 0.05 -0.01 -0.04 2.09 2.32 1x1mA11 GLU 39 HB3 0.19 -0.04 0.14 -0.04 1.99 2.24 1x1mA11 GLU 39 HG2 0.13 0.06 0.05 -0.04 2.34 2.54 1x1mA11 GLU 39 HG3 0.20 -0.16 0.19 -0.04 2.34 2.53 1x1mA11 TYR 40 H 0.48 0.04 0.00 -0.55 8.29 8.26 1x1mA11 TYR 40 HA 0.10 0.04 0.31 -0.75 4.56 4.26 1x1mA11 TYR 40 HB2 0.06 0.03 0.03 -0.04 3.06 3.14 1x1mA11 TYR 40 HB3 0.06 -0.02 0.10 -0.04 2.98 3.08 1x1mA11 TYR 40 HD2 0.07 -0.14 -0.21 -0.04 7.15 6.82 1x1mA11 TYR 40 HE2 0.04 0.01 -0.30 -0.04 6.85 6.55 1x1mA11 SER 41 H -0.47 0.16 -0.76 -0.55 8.46 6.84 1x1mA11 SER 41 HA 0.17 0.09 0.44 -0.75 4.49 4.43 1x1mA11 SER 41 HB2 -0.19 -0.14 -0.01 -0.04 3.95 3.57 1x1mA11 SER 41 HB3 -0.19 0.21 -0.08 -0.04 3.93 3.82 1x1mA11 LEU 42 H -0.11 0.02 0.11 -0.55 8.37 7.85 1x1mA11 LEU 42 HA -0.14 0.27 0.94 -0.75 4.35 4.67 1x1mA11 LEU 42 HB2 -0.31 -0.18 0.13 -0.04 1.64 1.24 1x1mA11 LEU 42 HB3 -0.02 -0.02 0.00 -0.04 1.64 1.56 1x1mA11 LEU 42 HG -0.88 0.02 -0.20 -0.04 1.64 0.54 1x1mA11 LEU 42 HD13 -1.61 -0.00 -0.07 -0.04 0.93 -0.79 1x1mA11 LEU 42 HD23 -0.11 0.09 -0.09 -0.04 0.89 0.75 1x1mA11 GLY 43 H -0.09 0.06 0.14 -0.55 8.43 7.99 1x1mA11 GLY 43 HA2 -0.01 -0.23 0.43 -0.51 4.01 3.68 1x1mA11 GLY 43 HA3 -0.04 0.17 0.35 -0.51 4.01 3.98 1x1mA11 GLY 44 H -0.02 -0.20 0.07 -0.55 8.43 7.74 1x1mA11 GLY 44 HA2 -0.06 0.08 0.34 -0.51 4.01 3.86 1x1mA11 GLY 44 HA3 -0.14 0.22 0.38 -0.51 4.01 3.96 1x1mA11 TYR 45 H 0.01 -0.09 0.07 -0.55 8.29 7.72 1x1mA11 TYR 45 HA -0.12 0.14 0.45 -0.75 4.56 4.27 1x1mA11 TYR 45 HB2 -0.15 -0.15 0.12 -0.04 3.06 2.84 1x1mA11 TYR 45 HB3 -0.03 0.07 -0.10 -0.04 2.98 2.88 1x1mA11 TYR 45 HD2 -0.20 -0.09 -0.00 -0.04 7.15 6.82 1x1mA11 TYR 45 HE2 -0.32 0.03 -0.05 -0.04 6.85 6.47 1x1mA11 SER 46 H 0.07 0.15 0.22 -0.55 8.46 8.35 1x1mA11 SER 46 HA 0.04 0.35 0.86 -0.75 4.49 4.99 1x1mA11 SER 46 HB2 0.05 -0.12 0.22 -0.04 3.95 4.05 1x1mA11 SER 46 HB3 0.02 0.14 0.15 -0.04 3.93 4.21 1x1mA11 ILE 47 H 0.05 0.58 0.17 -0.55 8.25 8.51 1x1mA11 ILE 47 HA 0.06 -0.02 0.21 -0.75 4.18 3.68 1x1mA11 ILE 47 HB 0.04 -0.01 -0.07 -0.04 1.89 1.81 1x1mA11 ILE 47 HG12 0.08 0.09 -0.19 -0.04 1.49 1.43 1x1mA11 ILE 47 HG13 0.12 -0.00 -0.08 -0.04 1.21 1.21 1x1mA11 ILE 47 HG23 0.03 -0.01 -0.27 -0.04 0.93 0.64 1x1mA11 ILE 47 HD13 0.09 -0.03 -0.19 -0.04 0.88 0.70 1x1mA11 SER 48 H 0.05 0.12 -0.29 -0.55 8.46 7.79 1x1mA11 SER 48 HA 0.04 0.07 0.30 -0.75 4.49 4.14 1x1mA11 SER 48 HB2 0.04 -0.01 0.12 -0.04 3.95 4.06 1x1mA11 SER 48 HB3 0.07 -0.03 0.09 -0.04 3.93 4.02 1x1mA11 PHE 49 H 0.22 0.24 -0.11 -0.55 8.34 8.13 1x1mA11 PHE 49 HA 0.02 0.04 0.35 -0.75 4.62 4.28 1x1mA11 PHE 49 HB2 0.08 -0.03 0.17 -0.04 3.15 3.33 1x1mA11 PHE 49 HB3 0.08 -0.04 0.08 -0.04 3.06 3.14 1x1mA11 PHE 49 HD2 0.02 -0.02 -0.01 -0.04 7.28 7.22 1x1mA11 PHE 49 HE2 0.03 0.04 0.00 -0.04 7.38 7.41 1x1mA11 PHE 49 HZ 0.06 0.05 0.01 -0.04 7.32 7.40 1x1mA11 LEU 50 H 0.12 0.27 -0.22 -0.55 8.37 8.00 1x1mA11 LEU 50 HA -0.16 -0.03 0.36 -0.75 4.35 3.77 1x1mA11 LEU 50 HB2 0.01 0.23 0.13 -0.04 1.64 1.97 1x1mA11 LEU 50 HB3 -0.03 -0.01 -0.09 -0.04 1.64 1.48 1x1mA11 LEU 50 HG -0.03 -0.05 -0.07 -0.04 1.64 1.45 1x1mA11 LEU 50 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1x1mA11 LEU 50 HD23 -0.07 -0.00 -0.06 -0.04 0.89 0.71 1x1mA11 LYS 51 H -0.00 0.53 -0.14 -0.55 8.42 8.25 1x1mA11 LYS 51 HA -0.02 -0.06 0.25 -0.75 4.32 3.73 1x1mA11 LYS 51 HB2 0.01 0.19 0.11 -0.04 1.87 2.13 1x1mA11 LYS 51 HB3 0.00 0.14 0.06 -0.04 1.79 1.95 1x1mA11 LYS 51 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.30 1x1mA11 LYS 51 HG3 0.01 -0.07 -0.05 -0.04 1.46 1.31 1x1mA11 LYS 51 HD2 0.02 -0.11 -0.23 -0.04 1.69 1.33 1x1mA11 LYS 51 HD3 0.01 0.11 0.02 -0.04 1.68 1.78 1x1mA11 LYS 51 HE2 0.01 -0.02 0.17 -0.04 2.99 3.12 1x1mA11 LYS 51 HE3 0.01 -0.04 0.08 -0.04 2.99 3.00 1x1mA11 GLN 52 H -0.11 0.44 -0.90 -0.55 8.47 7.35 1x1mA11 GLN 52 HA -0.06 0.07 0.68 -0.75 4.36 4.29 1x1mA11 GLN 52 HB2 -0.28 0.11 0.18 -0.04 2.15 2.11 1x1mA11 GLN 52 HB3 -0.09 -0.05 0.02 -0.04 2.02 1.86 1x1mA11 GLN 52 HG2 -0.01 0.16 -0.11 -0.04 2.40 2.40 1x1mA11 GLN 52 HG3 0.04 -0.12 -0.05 -0.04 2.39 2.22 1x1mA11 GLN 52 HE21 0.06 -0.05 -0.12 -0.04 6.97 6.82 1x1mA11 GLN 52 HE22 0.03 -0.02 -0.07 -0.04 7.69 7.59 1x1mA11 LEU 53 H -0.31 0.41 0.17 -0.55 8.37 8.10 1x1mA11 LEU 53 HA -0.18 0.07 0.38 -0.75 4.35 3.87 1x1mA11 LEU 53 HB2 -0.22 0.02 0.18 -0.04 1.64 1.58 1x1mA11 LEU 53 HB3 -0.14 -0.01 -0.07 -0.04 1.64 1.37 1x1mA11 LEU 53 HG -0.40 0.03 0.01 -0.04 1.64 1.23 1x1mA11 LEU 53 HD13 -1.06 -0.01 -0.11 -0.04 0.93 -0.29 1x1mA11 LEU 53 HD23 -0.15 -0.01 -0.08 -0.04 0.89 0.61 1x1mA11 ILE 54 H -0.09 0.49 -0.04 -0.55 8.25 8.05 1x1mA11 ILE 54 HA -0.03 0.05 0.32 -0.75 4.18 3.76 1x1mA11 ILE 54 HB -0.03 0.06 -0.07 -0.04 1.89 1.81 1x1mA11 ILE 54 HG12 -0.01 0.02 -0.10 -0.04 1.49 1.35 1x1mA11 ILE 54 HG13 -0.02 -0.01 -0.09 -0.04 1.21 1.04 1x1mA11 ILE 54 HG23 -0.01 0.00 -0.25 -0.04 0.93 0.63 1x1mA11 ILE 54 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 1x1mA11 ALA 55 H -0.05 0.23 -0.60 -0.55 8.40 7.44 1x1mA11 ALA 55 HA -0.01 -0.02 0.19 -0.75 4.34 3.75 1x1mA11 ALA 55 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 1x1mA11 GLY 56 H -0.05 0.33 -0.67 -0.55 8.43 7.49 1x1mA11 GLY 56 HA2 -0.02 0.12 0.60 -0.51 4.01 4.20 1x1mA11 GLY 56 HA3 -0.03 0.02 0.29 -0.51 4.01 3.78 1x1mA11 LYS 57 H -0.03 0.29 -0.21 -0.55 8.42 7.92 1x1mA11 LYS 57 HA -0.01 0.15 0.75 -0.75 4.32 4.46 1x1mA11 LYS 57 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 1x1mA11 LYS 57 HB3 -0.01 -0.02 -0.04 -0.04 1.79 1.68 1x1mA11 LYS 57 HG2 -0.02 0.03 -0.08 -0.04 1.46 1.35 1x1mA11 LYS 57 HG3 -0.01 -0.07 -0.05 -0.04 1.46 1.29 1x1mA11 LYS 57 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 1x1mA11 LYS 57 HD3 -0.01 0.04 0.06 -0.04 1.68 1.73 1x1mA11 LYS 57 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1x1mA11 LYS 57 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.93 1x1mA11 LEU 58 H -0.01 0.62 -0.01 -0.55 8.37 8.43 1x1mA11 LEU 58 HA 0.00 0.16 0.68 -0.75 4.35 4.44 1x1mA11 LEU 58 HB2 0.00 0.05 0.01 -0.04 1.64 1.66 1x1mA11 LEU 58 HB3 0.01 -0.09 0.13 -0.04 1.64 1.65 1x1mA11 LEU 58 HG -0.00 0.18 -0.02 -0.04 1.64 1.76 1x1mA11 LEU 58 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 1x1mA11 LEU 58 HD23 0.00 -0.00 -0.19 -0.04 0.89 0.66 1x1mA11 GLN 59 H -0.00 0.18 -0.93 -0.55 8.47 7.17 1x1mA11 GLN 59 HA -0.00 0.40 0.29 -0.75 4.36 4.30 1x1mA11 GLN 59 HB2 -0.00 -0.02 -0.08 -0.04 2.15 2.01 1x1mA11 GLN 59 HB3 -0.00 -0.02 -0.02 -0.04 2.02 1.94 1x1mA11 GLN 59 HG2 -0.00 0.18 0.08 -0.04 2.40 2.61 1x1mA11 GLN 59 HG3 -0.01 0.10 0.01 -0.04 2.39 2.45 1x1mA11 GLN 59 HE21 -0.00 0.01 0.03 -0.04 6.97 6.96 1x1mA11 GLN 59 HE22 -0.00 -0.08 0.03 -0.04 7.69 7.60 1x1mA11 GLU 60 H 0.00 -0.01 -0.93 -0.55 8.60 7.11 1x1mA11 GLU 60 HA 0.00 0.06 0.31 -0.75 4.29 3.90 1x1mA11 GLU 60 HB2 0.00 -0.01 0.01 -0.04 2.09 2.05 1x1mA11 GLU 60 HB3 0.00 0.01 0.03 -0.04 1.99 1.99 1x1mA11 GLU 60 HG2 0.00 -0.07 -0.01 -0.04 2.34 2.22 1x1mA11 GLU 60 HG3 0.00 0.03 -0.18 -0.04 2.34 2.15 1x1mA11 SER 61 H 0.00 0.47 -0.12 -0.55 8.46 8.27 1x1mA11 SER 61 HA 0.00 0.19 0.88 -0.75 4.49 4.81 1x1mA11 SER 61 HB2 0.01 -0.04 0.05 -0.04 3.95 3.93 1x1mA11 SER 61 HB3 0.01 -0.06 -0.05 -0.04 3.93 3.79 1x1mA11 VAL 62 H 0.01 0.46 0.09 -0.55 8.24 8.24 1x1mA11 VAL 62 HA 0.01 0.05 0.49 -0.75 4.13 3.93 1x1mA11 VAL 62 HB 0.00 0.04 -0.18 -0.04 2.12 1.94 1x1mA11 VAL 62 HG13 0.01 -0.00 -0.31 -0.04 0.97 0.62 1x1mA11 VAL 62 HG23 0.01 -0.03 -0.11 -0.04 0.95 0.78 1x1mA11 PRO 63 HA 0.01 0.15 0.40 -0.51 4.44 4.48 1x1mA11 PRO 63 HB2 0.01 -0.03 0.00 -0.04 2.28 2.22 1x1mA11 PRO 63 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 1x1mA11 PRO 63 HG2 0.02 -0.12 0.16 -0.04 2.03 2.04 1x1mA11 PRO 63 HG3 0.01 0.07 0.12 -0.04 2.03 2.18 1x1mA11 PRO 63 HD2 0.02 0.01 0.21 -0.04 3.68 3.87 1x1mA11 PRO 63 HD3 0.01 0.38 0.31 -0.04 3.65 4.31 1x1mA11 ASP 64 H 0.02 0.19 0.02 -0.55 8.40 8.09 1x1mA11 ASP 64 HA 0.01 0.29 0.62 -0.75 4.63 4.80 1x1mA11 ASP 64 HB2 0.03 -0.02 -0.04 -0.04 2.71 2.63 1x1mA11 ASP 64 HB3 0.02 -0.23 0.05 -0.04 2.70 2.50 1x1mA11 PRO 65 HA 0.00 0.16 0.41 -0.51 4.44 4.51 1x1mA11 PRO 65 HB2 -0.00 -0.02 -0.16 -0.04 2.28 2.06 1x1mA11 PRO 65 HB3 -0.02 0.13 0.16 -0.04 2.02 2.25 1x1mA11 PRO 65 HG2 0.01 -0.02 0.02 -0.04 2.03 2.00 1x1mA11 PRO 65 HG3 -0.00 0.07 0.04 -0.04 2.03 2.10 1x1mA11 PRO 65 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 1x1mA11 PRO 65 HD3 0.00 0.27 0.10 -0.04 3.65 3.98 1x1mA11 GLU 66 H 0.02 0.08 -0.27 -0.55 8.60 7.88 1x1mA11 GLU 66 HA 0.02 0.18 0.67 -0.75 4.29 4.41 1x1mA11 GLU 66 HB2 0.04 0.02 -0.01 -0.04 2.09 2.09 1x1mA11 GLU 66 HB3 0.03 0.01 0.07 -0.04 1.99 2.06 1x1mA11 GLU 66 HG2 0.02 0.01 -0.10 -0.04 2.34 2.23 1x1mA11 GLU 66 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1x1mA11 LEU 67 H 0.04 0.05 -0.30 -0.55 8.37 7.61 1x1mA11 LEU 67 HA 0.09 0.15 0.63 -0.75 4.35 4.46 1x1mA11 LEU 67 HB2 0.05 0.00 0.12 -0.04 1.64 1.77 1x1mA11 LEU 67 HB3 0.08 0.05 0.20 -0.04 1.64 1.94 1x1mA11 LEU 67 HG 0.05 -0.13 -0.02 -0.04 1.64 1.50 1x1mA11 LEU 67 HD13 0.04 0.02 -0.01 -0.04 0.93 0.94 1x1mA11 LEU 67 HD23 0.13 0.01 -0.07 -0.04 0.89 0.92 1x1mA11 ILE 68 H 0.03 0.21 -0.85 -0.55 8.25 7.09 1x1mA11 ILE 68 HA 0.04 0.04 0.83 -0.75 4.18 4.33 1x1mA11 ILE 68 HB 0.02 -0.06 -0.01 -0.04 1.89 1.79 1x1mA11 ILE 68 HG12 0.01 -0.00 -0.11 -0.04 1.49 1.35 1x1mA11 ILE 68 HG13 0.02 -0.08 -0.11 -0.04 1.21 1.00 1x1mA11 ILE 68 HG23 0.03 -0.03 -0.23 -0.04 0.93 0.65 1x1mA11 ILE 68 HD13 0.01 0.03 -0.21 -0.04 0.88 0.67 1x1mA11 ASP 69 H 0.03 0.39 0.24 -0.55 8.40 8.51 1x1mA11 ASP 69 HA 0.02 0.19 0.89 -0.75 4.63 4.98 1x1mA11 ASP 69 HB2 0.02 0.05 0.02 -0.04 2.71 2.76 1x1mA11 ASP 69 HB3 0.02 -0.02 0.03 -0.04 2.70 2.68 1x1mA11 LEU 70 H 0.02 0.20 0.20 -0.55 8.37 8.25 1x1mA11 LEU 70 HA 0.03 0.28 1.03 -0.75 4.35 4.94 1x1mA11 LEU 70 HB2 0.01 0.00 -0.01 -0.04 1.64 1.61 1x1mA11 LEU 70 HB3 0.01 -0.05 0.07 -0.04 1.64 1.63 1x1mA11 LEU 70 HG 0.03 -0.00 -0.15 -0.04 1.64 1.48 1x1mA11 LEU 70 HD13 0.02 0.07 -0.08 -0.04 0.93 0.90 1x1mA11 LEU 70 HD23 0.00 -0.02 -0.14 -0.04 0.89 0.69 1x1mA11 ILE 71 H 0.06 0.80 0.36 -0.55 8.25 8.92 1x1mA11 ILE 71 HA 0.03 0.18 0.92 -0.75 4.18 4.56 1x1mA11 ILE 71 HB 0.09 -0.05 0.00 -0.04 1.89 1.89 1x1mA11 ILE 71 HG12 0.05 0.03 -0.29 -0.04 1.49 1.23 1x1mA11 ILE 71 HG13 0.03 0.02 -0.22 -0.04 1.21 1.00 1x1mA11 ILE 71 HG23 0.02 -0.03 -0.36 -0.04 0.93 0.52 1x1mA11 ILE 71 HD13 0.02 0.07 -0.34 -0.04 0.88 0.59 1x1mA11 TYR 72 H 0.05 0.88 0.24 -0.55 8.29 8.91 1x1mA11 TYR 72 HA -0.01 0.12 0.91 -0.75 4.56 4.83 1x1mA11 TYR 72 HB2 -0.05 0.01 -0.12 -0.04 3.06 2.86 1x1mA11 TYR 72 HB3 -0.14 0.04 0.00 -0.04 2.98 2.84 1x1mA11 TYR 72 HD2 -0.08 0.05 -0.16 -0.04 7.15 6.93 1x1mA11 TYR 72 HE2 0.01 0.02 -0.07 -0.04 6.85 6.78 1x1mA11 CYS 73 H -0.57 0.22 0.18 -0.55 8.50 7.78 1x1mA11 CYS 73 HA -0.34 0.06 0.34 -0.75 4.58 3.89 1x1mA11 CYS 73 HB2 -0.54 -0.04 -0.11 -0.04 2.97 2.24 1x1mA11 CYS 73 HB3 -0.07 0.24 0.14 -0.04 2.97 3.24 1x1mA11 GLY 74 H -0.09 0.01 -0.28 -0.55 8.43 7.53 1x1mA11 GLY 74 HA2 -0.03 -0.01 0.19 -0.51 4.01 3.65 1x1mA11 GLY 74 HA3 -0.04 0.12 0.41 -0.51 4.01 4.00 1x1mA11 ARG 75 H -0.03 0.21 -0.57 -0.55 8.46 7.52 1x1mA11 ARG 75 HA -0.00 0.10 0.75 -0.75 4.34 4.43 1x1mA11 ARG 75 HB2 0.02 -0.03 0.06 -0.04 1.90 1.91 1x1mA11 ARG 75 HB3 0.01 0.08 -0.24 -0.04 1.80 1.61 1x1mA11 ARG 75 HG2 -0.02 0.16 0.04 -0.04 1.67 1.81 1x1mA11 ARG 75 HG3 -0.10 -0.04 -0.25 -0.04 1.67 1.24 1x1mA11 ARG 75 HD2 0.09 0.00 -0.02 -0.04 3.22 3.25 1x1mA11 ARG 75 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.11 1x1mA11 LYS 76 H 0.00 0.13 0.12 -0.55 8.42 8.12 1x1mA11 LYS 76 HA -0.00 0.14 0.66 -0.75 4.32 4.36 1x1mA11 LYS 76 HB2 0.01 -0.01 0.06 -0.04 1.87 1.88 1x1mA11 LYS 76 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 1x1mA11 LYS 76 HG2 0.01 -0.03 -0.21 -0.04 1.46 1.18 1x1mA11 LYS 76 HG3 0.01 0.11 0.16 -0.04 1.46 1.69 1x1mA11 LYS 76 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 1x1mA11 LYS 76 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.57 1x1mA11 LYS 76 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 1x1mA11 LYS 76 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 1x1mA11 LEU 77 H -0.01 0.56 0.36 -0.55 8.37 8.73 1x1mA11 LEU 77 HA -0.04 0.15 0.92 -0.75 4.35 4.63 1x1mA11 LEU 77 HB2 -0.01 -0.04 0.05 -0.04 1.64 1.59 1x1mA11 LEU 77 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 1x1mA11 LEU 77 HG -0.06 0.03 -0.08 -0.04 1.64 1.49 1x1mA11 LEU 77 HD13 -0.07 -0.03 -0.14 -0.04 0.93 0.66 1x1mA11 LEU 77 HD23 -0.63 0.05 -0.11 -0.04 0.89 0.15 1x1mA11 LYS 78 H 0.14 0.15 0.16 -0.55 8.42 8.32 1x1mA11 LYS 78 HA 0.02 0.24 0.75 -0.75 4.32 4.58 1x1mA11 LYS 78 HB2 0.02 0.05 0.12 -0.04 1.87 2.02 1x1mA11 LYS 78 HB3 -0.02 -0.18 0.10 -0.04 1.79 1.65 1x1mA11 LYS 78 HG2 0.02 0.06 -0.12 -0.04 1.46 1.38 1x1mA11 LYS 78 HG3 0.01 0.07 0.00 -0.04 1.46 1.50 1x1mA11 LYS 78 HD2 -0.00 -0.07 0.10 -0.04 1.69 1.68 1x1mA11 LYS 78 HD3 -0.00 0.08 0.00 -0.04 1.68 1.71 1x1mA11 LYS 78 HE2 -0.02 0.04 0.01 -0.04 2.99 2.99 1x1mA11 LYS 78 HE3 -0.02 -0.12 0.05 -0.04 2.99 2.85 1x1mA11 ASP 79 H -0.00 0.27 0.19 -0.55 8.40 8.30 1x1mA11 ASP 79 HA 0.02 -0.08 0.54 -0.75 4.63 4.35 1x1mA11 ASP 79 HB2 0.01 0.01 0.16 -0.04 2.71 2.85 1x1mA11 ASP 79 HB3 0.01 0.08 0.13 -0.04 2.70 2.88 1x1mA11 ASP 80 H -0.05 -0.01 -0.37 -0.55 8.40 7.43 1x1mA11 ASP 80 HA -0.07 0.20 0.66 -0.75 4.63 4.66 1x1mA11 ASP 80 HB2 -0.11 -0.03 0.02 -0.04 2.71 2.55 1x1mA11 ASP 80 HB3 -0.12 0.06 0.12 -0.04 2.70 2.72 1x1mA11 GLN 81 H -0.08 0.15 -0.42 -0.55 8.47 7.57 1x1mA11 GLN 81 HA -0.55 0.24 0.85 -0.75 4.36 4.15 1x1mA11 GLN 81 HB2 0.11 0.05 0.05 -0.04 2.15 2.33 1x1mA11 GLN 81 HB3 -0.52 -0.03 0.14 -0.04 2.02 1.57 1x1mA11 GLN 81 HG2 -0.22 -0.19 -0.17 -0.04 2.40 1.77 1x1mA11 GLN 81 HG3 0.06 -0.03 0.04 -0.04 2.39 2.42 1x1mA11 GLN 81 HE21 -0.64 0.07 -0.03 -0.04 6.97 6.33 1x1mA11 GLN 81 HE22 -1.06 0.01 -0.03 -0.04 7.69 6.57 1x1mA11 THR 82 H -0.02 0.15 0.19 -0.55 8.28 8.05 1x1mA11 THR 82 HA 0.06 0.34 0.94 -0.75 4.39 4.97 1x1mA11 THR 82 HB 0.05 -0.20 0.07 -0.04 4.32 4.19 1x1mA11 THR 82 HG23 0.01 0.13 -0.41 -0.04 1.22 0.91 1x1mA11 LEU 83 H 0.07 0.31 0.19 -0.55 8.37 8.40 1x1mA11 LEU 83 HA 0.07 0.14 0.44 -0.75 4.35 4.24 1x1mA11 LEU 83 HB2 -0.00 -0.22 0.20 -0.04 1.64 1.58 1x1mA11 LEU 83 HB3 0.06 0.20 0.05 -0.04 1.64 1.90 1x1mA11 LEU 83 HG -0.16 0.02 -0.00 -0.04 1.64 1.46 1x1mA11 LEU 83 HD13 0.04 0.05 -0.07 -0.04 0.93 0.91 1x1mA11 LEU 83 HD23 0.04 0.01 -0.11 -0.04 0.89 0.79 1x1mA11 ASP 84 H 0.06 -0.03 -0.05 -0.55 8.40 7.83 1x1mA11 ASP 84 HA 0.06 0.21 0.54 -0.75 4.63 4.69 1x1mA11 ASP 84 HB2 0.01 0.01 0.12 -0.04 2.71 2.82 1x1mA11 ASP 84 HB3 0.02 -0.12 0.10 -0.04 2.70 2.66 1x1mA11 PHE 85 H 0.15 -0.10 -0.25 -0.55 8.34 7.59 1x1mA11 PHE 85 HA -0.09 0.11 0.32 -0.75 4.62 4.21 1x1mA11 PHE 85 HB2 -0.11 -0.07 0.15 -0.04 3.15 3.08 1x1mA11 PHE 85 HB3 -0.27 0.02 0.13 -0.04 3.06 2.90 1x1mA11 PHE 85 HD2 -0.40 0.02 -0.11 -0.04 7.28 6.75 1x1mA11 PHE 85 HE2 -0.15 0.03 0.00 -0.04 7.38 7.21 1x1mA11 PHE 85 HZ -0.09 0.02 0.00 -0.04 7.32 7.21 1x1mA11 TYR 86 H 0.21 0.15 -0.38 -0.55 8.29 7.72 1x1mA11 TYR 86 HA 0.15 0.19 0.72 -0.75 4.56 4.86 1x1mA11 TYR 86 HB2 0.02 -0.04 0.09 -0.04 3.06 3.08 1x1mA11 TYR 86 HB3 0.09 0.03 -0.04 -0.04 2.98 3.01 1x1mA11 TYR 86 HD2 0.10 0.05 0.01 -0.04 7.15 7.27 1x1mA11 TYR 86 HE2 0.05 -0.04 0.02 -0.04 6.85 6.83 1x1mA11 GLY 87 H 0.14 0.15 -0.07 -0.55 8.43 8.11 1x1mA11 GLY 87 HA2 0.08 -0.01 0.35 -0.51 4.01 3.92 1x1mA11 GLY 87 HA3 0.10 0.17 0.77 -0.51 4.01 4.54 1x1mA11 ILE 88 H 0.03 0.16 0.16 -0.55 8.25 8.06 1x1mA11 ILE 88 HA -0.11 0.02 0.39 -0.75 4.18 3.72 1x1mA11 ILE 88 HB -0.06 -0.11 0.12 -0.04 1.89 1.81 1x1mA11 ILE 88 HG12 -1.76 0.03 -0.04 -0.04 1.49 -0.32 1x1mA11 ILE 88 HG13 -0.35 -0.02 0.00 -0.04 1.21 0.80 1x1mA11 ILE 88 HG23 -0.23 0.04 -0.13 -0.04 0.93 0.57 1x1mA11 ILE 88 HD13 -0.20 -0.03 -0.05 -0.04 0.88 0.57 1x1mA11 GLN 89 H 0.07 0.08 0.24 -0.55 8.47 8.32 1x1mA11 GLN 89 HA -0.02 0.25 0.86 -0.75 4.36 4.69 1x1mA11 GLN 89 HB2 0.00 -0.04 0.16 -0.04 2.15 2.23 1x1mA11 GLN 89 HB3 -0.12 -0.04 0.10 -0.04 2.02 1.92 1x1mA11 GLN 89 HG2 0.04 0.14 0.03 -0.04 2.40 2.57 1x1mA11 GLN 89 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.37 1x1mA11 GLN 89 HE21 0.06 0.29 -0.22 -0.04 6.97 7.06 1x1mA11 GLN 89 HE22 0.07 -0.07 -0.07 -0.04 7.69 7.57 1x1mA11 PRO 90 HA -0.72 0.11 0.50 -0.51 4.44 3.82 1x1mA11 PRO 90 HB2 -1.25 0.04 0.22 -0.04 2.28 1.26 1x1mA11 PRO 90 HB3 -3.51 -0.05 0.17 -0.04 2.02 -1.41 1x1mA11 PRO 90 HG2 -0.61 0.04 0.04 -0.04 2.03 1.46 1x1mA11 PRO 90 HG3 -1.09 0.08 0.09 -0.04 2.03 1.07 1x1mA11 PRO 90 HD2 -0.35 0.09 0.25 -0.04 3.68 3.63 1x1mA11 PRO 90 HD3 -0.73 0.15 0.23 -0.04 3.65 3.26 1x1mA11 GLY 91 H -0.26 -0.07 -0.75 -0.55 8.43 6.80 1x1mA11 GLY 91 HA2 -0.23 0.25 0.88 -0.51 4.01 4.40 1x1mA11 GLY 91 HA3 -0.14 -0.02 0.27 -0.51 4.01 3.61 1x1mA11 SER 92 H -0.09 0.30 -0.09 -0.55 8.46 8.04 1x1mA11 SER 92 HA 0.01 0.18 0.70 -0.75 4.49 4.63 1x1mA11 SER 92 HB2 0.13 -0.08 0.16 -0.04 3.95 4.12 1x1mA11 SER 92 HB3 0.24 0.03 0.05 -0.04 3.93 4.22 1x1mA11 THR 93 H 0.04 0.16 0.18 -0.55 8.28 8.11 1x1mA11 THR 93 HA -0.01 0.21 0.86 -0.75 4.39 4.69 1x1mA11 THR 93 HB -0.10 -0.03 -0.03 -0.04 4.32 4.11 1x1mA11 THR 93 HG23 -0.15 0.00 -0.28 -0.04 1.22 0.75 1x1mA11 VAL 94 H -0.04 0.49 0.15 -0.55 8.24 8.29 1x1mA11 VAL 94 HA 0.05 0.18 1.05 -0.75 4.13 4.66 1x1mA11 VAL 94 HB 0.06 0.02 0.05 -0.04 2.12 2.21 1x1mA11 VAL 94 HG13 0.09 -0.04 -0.18 -0.04 0.97 0.80 1x1mA11 VAL 94 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 1x1mA11 HIS 95 H 0.08 0.64 0.39 -0.55 8.41 8.98 1x1mA11 HIS 95 HA 0.01 0.40 1.01 -0.75 4.63 5.30 1x1mA11 HIS 95 HB2 0.00 -0.01 0.07 -0.04 3.26 3.28 1x1mA11 HIS 95 HB3 0.00 -0.05 -0.07 -0.04 3.20 3.04 1x1mA11 HIS 95 HD2 -0.03 -0.05 -0.10 -0.04 6.97 6.74 1x1mA11 HIS 95 HE1 -0.00 0.07 -0.17 -0.04 7.75 7.60 1x1mA11 VAL 96 H 0.13 0.32 0.40 -0.55 8.24 8.54 1x1mA11 VAL 96 HA 0.05 0.32 1.13 -0.75 4.13 4.88 1x1mA11 VAL 96 HB 0.04 -0.03 0.17 -0.04 2.12 2.27 1x1mA11 VAL 96 HG13 0.03 0.00 -0.19 -0.04 0.97 0.77 1x1mA11 VAL 96 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 1x1mA11 LEU 97 H 0.04 0.57 0.23 -0.55 8.37 8.66 1x1mA11 LEU 97 HA 0.02 0.08 0.98 -0.75 4.35 4.68 1x1mA11 LEU 97 HB2 0.02 -0.05 -0.14 -0.04 1.64 1.44 1x1mA11 LEU 97 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 1x1mA11 LEU 97 HG 0.01 -0.01 -0.10 -0.04 1.64 1.50 1x1mA11 LEU 97 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.66 1x1mA11 LEU 97 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1x1mA11 ARG 98 H 0.02 0.12 0.12 -0.55 8.46 8.17 1x1mA11 ARG 98 HA 0.04 0.11 0.61 -0.75 4.34 4.33 1x1mA11 ARG 98 HB2 0.02 -0.06 0.13 -0.04 1.90 1.95 1x1mA11 ARG 98 HB3 0.03 0.11 -0.08 -0.04 1.80 1.83 1x1mA11 ARG 98 HG2 0.02 -0.10 -0.04 -0.04 1.67 1.51 1x1mA11 ARG 98 HG3 0.02 0.02 -0.00 -0.04 1.67 1.66 1x1mA11 ARG 98 HD2 0.03 0.16 0.11 -0.04 3.22 3.48 1x1mA11 ARG 98 HD3 0.02 0.00 0.02 -0.04 3.22 3.23 1x1mA11 LYS 99 H 0.06 0.41 0.20 -0.55 8.42 8.53 1x1mA11 LYS 99 HA 0.07 -0.02 0.32 -0.75 4.32 3.94 1x1mA11 LYS 99 HB2 0.14 0.08 0.13 -0.04 1.87 2.18 1x1mA11 LYS 99 HB3 0.15 -0.03 -0.06 -0.04 1.79 1.80 1x1mA11 LYS 99 HG2 0.04 -0.04 -0.12 -0.04 1.46 1.30 1x1mA11 LYS 99 HG3 0.05 -0.04 -0.23 -0.04 1.46 1.20 1x1mA11 LYS 99 HD2 0.07 -0.12 -0.15 -0.04 1.69 1.45 1x1mA11 LYS 99 HD3 0.06 -0.06 -0.03 -0.04 1.68 1.61 1x1mA11 LYS 99 HE2 0.02 0.07 -0.26 -0.04 2.99 2.78 1x1mA11 LYS 99 HE3 0.02 0.26 0.08 -0.04 2.99 3.31 1x1mA11 SER 100 H 0.08 0.17 0.23 -0.55 8.46 8.38 1x1mA11 SER 100 HA 0.07 0.10 0.47 -0.75 4.49 4.38 1x1mA11 SER 100 HB2 0.05 -0.01 0.06 -0.04 3.95 4.02 1x1mA11 SER 100 HB3 0.04 0.05 0.12 -0.04 3.93 4.10 1x1mA11 TRP 101 H 0.15 0.48 0.26 -0.55 7.97 8.31 1x1mA11 TRP 101 HA 0.00 0.09 0.67 -0.75 4.62 4.63 1x1mA11 TRP 101 HB2 0.00 0.05 -0.13 -0.04 3.23 3.11 1x1mA11 TRP 101 HB3 0.00 0.07 -0.19 -0.04 3.23 3.08 1x1mA11 TRP 101 HD1 0.00 0.01 0.11 -0.04 7.22 7.30 1x1mA11 TRP 101 HE1 0.00 0.04 0.02 -0.04 10.20 10.21 1x1mA11 TRP 101 HE3 0.00 0.09 -0.09 -0.04 7.59 7.55 1x1mA11 TRP 101 HZ2 0.00 0.03 -0.02 -0.04 7.44 7.41 1x1mA11 TRP 101 HZ3 0.00 0.04 -0.00 -0.04 7.13 7.13 1x1mA11 TRP 101 HH2 0.00 0.03 0.02 -0.04 7.19 7.20 1x1mA11 SER 102 H -0.13 0.09 0.09 -0.55 8.46 7.97 1x1mA11 SER 102 HA -0.32 0.04 0.35 -0.75 4.49 3.81 1x1mA11 SER 102 HB2 -0.71 -0.13 0.14 -0.04 3.95 3.21 1x1mA11 SER 102 HB3 -0.38 0.10 0.02 -0.04 3.93 3.63 1x1mA11 GLY 103 H -2.71 -0.05 -0.13 -0.55 8.43 5.00 1x1mA11 GLY 103 HA2 -1.65 -0.01 0.32 -0.51 4.01 2.17 1x1mA11 GLY 103 HA3 -0.68 0.24 0.61 -0.51 4.01 3.67 1x1mA11 PRO 104 HA -0.11 0.02 0.43 -0.51 4.44 4.28 1x1mA11 PRO 104 HB2 -0.00 0.03 0.03 -0.04 2.28 2.30 1x1mA11 PRO 104 HB3 0.04 0.00 0.08 -0.04 2.02 2.10 1x1mA11 PRO 104 HG2 0.01 0.05 0.15 -0.04 2.03 2.20 1x1mA11 PRO 104 HG3 0.14 0.02 0.08 -0.04 2.03 2.23 1x1mA11 PRO 104 HD2 -0.19 0.14 0.17 -0.04 3.68 3.76 1x1mA11 PRO 104 HD3 -0.08 0.06 0.15 -0.04 3.65 3.74 1x1mA11 SER 105 H -0.10 0.19 0.22 -0.55 8.46 8.23 1x1mA11 SER 105 HA -0.06 0.17 0.92 -0.75 4.49 4.76 1x1mA11 SER 105 HB2 -0.10 0.10 -0.08 -0.04 3.95 3.83 1x1mA11 SER 105 HB3 -0.08 -0.04 0.09 -0.04 3.93 3.86 1x1mA11 SER 106 H -0.03 0.20 0.08 -0.55 8.46 8.17 1x1mA11 SER 106 HA -0.02 0.05 0.63 -0.75 4.49 4.40 1x1mA11 SER 106 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 1x1mA11 SER 106 HB3 -0.01 0.01 0.19 -0.04 3.93 4.07 1x1mA11 GLY 107 H -0.02 0.16 0.11 -0.55 8.43 8.14 1x1mA11 GLY 107 HA2 -0.02 0.26 0.74 -0.51 4.01 4.48 1x1mA11 GLY 107 HA3 -0.02 0.06 0.13 -0.51 4.01 3.67