============================================================================= 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 -6.165 -8.185 -1.694 -99.200 -91.000 TRP6 13 1.020 -7.928 -7.425 -3.066 -99.200 -91.000 HIS 14 0.900 -1.067 -12.499 -4.271 -99.200 -91.000 TYR 40 0.840 -16.961 -13.195 -1.131 -99.200 -91.000 TYR 45 0.840 -9.802 -3.078 3.334 -99.200 -91.000 PHE 49 1.000 -6.546 -0.700 6.115 -99.200 -91.000 TYR 72 0.840 -3.568 0.244 -10.292 -99.200 -91.000 PHE 85 1.000 -13.735 6.835 -7.183 -99.200 -91.000 TYR 86 0.840 -8.444 5.512 -8.545 -99.200 -91.000 HIS 95 0.900 5.967 0.668 -9.285 -99.200 -91.000 TRP 101 1.040 11.334 17.873 5.054 -99.200 -91.000 TRP6 101 1.020 10.493 20.054 5.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1mA16 GLY 1 HA2 0.00 -0.02 0.15 -0.51 4.01 3.63 1x1mA16 GLY 1 HA3 0.00 0.01 0.19 -0.51 4.01 3.70 1x1mA16 SER 2 H 0.00 0.14 0.09 -0.55 8.46 8.14 1x1mA16 SER 2 HA 0.00 0.01 0.34 -0.75 4.49 4.08 1x1mA16 SER 2 HB2 0.00 0.12 -0.28 -0.04 3.95 3.75 1x1mA16 SER 2 HB3 0.00 -0.01 0.21 -0.04 3.93 4.09 1x1mA16 SER 3 H 0.00 0.03 -0.23 -0.55 8.46 7.72 1x1mA16 SER 3 HA 0.00 0.14 0.50 -0.75 4.49 4.38 1x1mA16 SER 3 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 1x1mA16 SER 3 HB3 0.00 -0.07 0.03 -0.04 3.93 3.84 1x1mA16 GLY 4 H 0.00 0.02 0.15 -0.55 8.43 8.06 1x1mA16 GLY 4 HA2 0.00 -0.00 0.24 -0.51 4.01 3.74 1x1mA16 GLY 4 HA3 0.00 0.19 0.73 -0.51 4.01 4.43 1x1mA16 SER 5 H 0.00 0.05 0.17 -0.55 8.46 8.14 1x1mA16 SER 5 HA 0.00 0.19 1.00 -0.75 4.49 4.92 1x1mA16 SER 5 HB2 0.00 0.01 0.02 -0.04 3.95 3.95 1x1mA16 SER 5 HB3 0.00 -0.02 0.14 -0.04 3.93 4.01 1x1mA16 SER 6 H 0.00 0.18 0.16 -0.55 8.46 8.26 1x1mA16 SER 6 HA 0.00 0.17 0.82 -0.75 4.49 4.73 1x1mA16 SER 6 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 1x1mA16 SER 6 HB3 0.00 -0.07 0.06 -0.04 3.93 3.88 1x1mA16 GLY 7 H 0.00 0.10 0.07 -0.55 8.43 8.05 1x1mA16 GLY 7 HA2 0.01 0.06 0.33 -0.51 4.01 3.89 1x1mA16 GLY 7 HA3 0.00 0.13 0.41 -0.51 4.01 4.04 1x1mA16 MET 8 H 0.00 0.12 0.07 -0.55 8.47 8.12 1x1mA16 MET 8 HA 0.00 0.21 0.86 -0.75 4.52 4.85 1x1mA16 MET 8 HB2 0.00 -0.04 0.09 -0.04 2.15 2.16 1x1mA16 MET 8 HB3 0.00 -0.00 0.23 -0.04 2.03 2.23 1x1mA16 MET 8 HG2 0.00 0.00 -0.10 -0.04 2.63 2.49 1x1mA16 MET 8 HG3 0.00 0.04 0.01 -0.04 2.56 2.58 1x1mA16 MET 8 HE3 0.00 0.01 -0.00 -0.04 2.10 2.06 1x1mA16 SER 9 H 0.01 0.40 0.06 -0.55 8.46 8.39 1x1mA16 SER 9 HA 0.01 0.10 0.68 -0.75 4.49 4.53 1x1mA16 SER 9 HB2 0.01 -0.00 -0.16 -0.04 3.95 3.76 1x1mA16 SER 9 HB3 0.02 0.00 -0.15 -0.04 3.93 3.76 1x1mA16 LEU 10 H 0.01 0.18 0.07 -0.55 8.37 8.08 1x1mA16 LEU 10 HA 0.02 0.19 0.96 -0.75 4.35 4.76 1x1mA16 LEU 10 HB2 0.01 -0.03 0.13 -0.04 1.64 1.70 1x1mA16 LEU 10 HB3 0.01 0.10 -0.00 -0.04 1.64 1.71 1x1mA16 LEU 10 HG 0.00 -0.10 -0.23 -0.04 1.64 1.27 1x1mA16 LEU 10 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 1x1mA16 LEU 10 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 1x1mA16 SER 11 H 0.04 0.19 0.06 -0.55 8.46 8.20 1x1mA16 SER 11 HA 0.05 0.08 0.61 -0.75 4.49 4.48 1x1mA16 SER 11 HB2 0.06 0.02 -0.05 -0.04 3.95 3.93 1x1mA16 SER 11 HB3 0.09 0.06 -0.03 -0.04 3.93 4.01 1x1mA16 ASP 12 H 0.10 0.06 0.13 -0.55 8.40 8.14 1x1mA16 ASP 12 HA 0.07 0.20 0.64 -0.75 4.63 4.78 1x1mA16 ASP 12 HB2 0.05 0.02 0.06 -0.04 2.71 2.80 1x1mA16 ASP 12 HB3 0.10 -0.08 0.10 -0.04 2.70 2.78 1x1mA16 TRP 13 H 0.28 -0.00 0.06 -0.55 7.97 7.76 1x1mA16 TRP 13 HA 0.05 0.12 0.62 -0.75 4.62 4.65 1x1mA16 TRP 13 HB2 0.02 0.01 0.09 -0.04 3.23 3.31 1x1mA16 TRP 13 HB3 0.02 0.04 0.13 -0.04 3.23 3.38 1x1mA16 TRP 13 HD1 -0.02 -0.02 -0.67 -0.04 7.22 6.47 1x1mA16 TRP 13 HE1 -0.07 -0.04 -0.22 -0.04 10.20 9.84 1x1mA16 TRP 13 HE3 0.04 0.15 0.03 -0.04 7.59 7.76 1x1mA16 TRP 13 HZ2 -0.03 -0.03 -0.23 -0.04 7.44 7.11 1x1mA16 TRP 13 HZ3 0.05 -0.01 -0.01 -0.04 7.13 7.12 1x1mA16 TRP 13 HH2 0.03 0.04 -0.12 -0.04 7.19 7.10 1x1mA16 HIS 14 H -0.26 0.24 0.18 -0.55 8.41 8.02 1x1mA16 HIS 14 HA 0.15 0.27 0.99 -0.75 4.63 5.29 1x1mA16 HIS 14 HB2 0.01 0.03 -0.04 -0.04 3.26 3.23 1x1mA16 HIS 14 HB3 0.00 0.05 -0.24 -0.04 3.20 2.97 1x1mA16 HIS 14 HD2 -0.03 0.00 -0.27 -0.04 6.97 6.62 1x1mA16 HIS 14 HE1 -0.09 0.01 0.03 -0.04 7.75 7.65 1x1mA16 LEU 15 H 0.13 0.64 0.30 -0.55 8.37 8.88 1x1mA16 LEU 15 HA -0.22 0.15 0.97 -0.75 4.35 4.49 1x1mA16 LEU 15 HB2 0.30 -0.07 -0.10 -0.04 1.64 1.72 1x1mA16 LEU 15 HB3 0.11 -0.03 -0.02 -0.04 1.64 1.66 1x1mA16 LEU 15 HG 0.02 0.19 0.06 -0.04 1.64 1.86 1x1mA16 LEU 15 HD13 0.06 -0.05 0.02 -0.04 0.93 0.92 1x1mA16 LEU 15 HD23 0.08 -0.03 -0.10 -0.04 0.89 0.80 1x1mA16 ALA 16 H -0.05 0.50 0.24 -0.55 8.40 8.54 1x1mA16 ALA 16 HA 0.01 0.10 0.83 -0.75 4.34 4.53 1x1mA16 ALA 16 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 1x1mA16 VAL 17 H -0.02 0.23 0.17 -0.55 8.24 8.07 1x1mA16 VAL 17 HA -0.08 0.17 1.05 -0.75 4.13 4.52 1x1mA16 VAL 17 HB -0.02 0.19 0.18 -0.04 2.12 2.43 1x1mA16 VAL 17 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1x1mA16 VAL 17 HG23 -0.01 -0.01 -0.24 -0.04 0.95 0.65 1x1mA16 LYS 18 H -0.15 0.45 0.29 -0.55 8.42 8.46 1x1mA16 LYS 18 HA -0.04 0.18 0.74 -0.75 4.32 4.46 1x1mA16 LYS 18 HB2 -0.70 -0.00 -0.10 -0.04 1.87 1.03 1x1mA16 LYS 18 HB3 0.04 0.07 -0.16 -0.04 1.79 1.70 1x1mA16 LYS 18 HG2 -0.10 0.01 -0.52 -0.04 1.46 0.81 1x1mA16 LYS 18 HG3 -0.07 -0.04 -0.17 -0.04 1.46 1.15 1x1mA16 LYS 18 HD2 -0.00 0.08 0.03 -0.04 1.69 1.76 1x1mA16 LYS 18 HD3 0.00 -0.08 -0.06 -0.04 1.68 1.49 1x1mA16 LYS 18 HE2 0.10 -0.10 -0.09 -0.04 2.99 2.86 1x1mA16 LYS 18 HE3 0.08 0.04 -0.10 -0.04 2.99 2.97 1x1mA16 LEU 19 H 0.03 0.33 0.07 -0.55 8.37 8.26 1x1mA16 LEU 19 HA 0.05 -0.02 0.68 -0.75 4.35 4.31 1x1mA16 LEU 19 HB2 0.02 0.05 0.13 -0.04 1.64 1.80 1x1mA16 LEU 19 HB3 0.03 0.16 0.24 -0.04 1.64 2.03 1x1mA16 LEU 19 HG 0.03 -0.21 -0.03 -0.04 1.64 1.38 1x1mA16 LEU 19 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 1x1mA16 LEU 19 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 1x1mA16 ALA 20 H 0.12 0.21 0.33 -0.55 8.40 8.51 1x1mA16 ALA 20 HA 0.06 0.08 0.24 -0.75 4.34 3.97 1x1mA16 ALA 20 HB3 0.02 0.07 -0.04 -0.04 1.41 1.42 1x1mA16 ASP 21 H 0.04 0.08 -0.17 -0.55 8.40 7.79 1x1mA16 ASP 21 HA 0.01 0.07 0.40 -0.75 4.63 4.35 1x1mA16 ASP 21 HB2 0.02 -0.04 0.04 -0.04 2.71 2.69 1x1mA16 ASP 21 HB3 0.02 0.05 0.02 -0.04 2.70 2.75 1x1mA16 GLN 22 H 0.03 0.10 -0.44 -0.55 8.47 7.61 1x1mA16 GLN 22 HA 0.01 0.22 0.97 -0.75 4.36 4.81 1x1mA16 GLN 22 HB2 0.02 -0.00 0.21 -0.04 2.15 2.34 1x1mA16 GLN 22 HB3 0.01 -0.10 0.11 -0.04 2.02 2.01 1x1mA16 GLN 22 HG2 0.01 0.14 -0.23 -0.04 2.40 2.28 1x1mA16 GLN 22 HG3 0.02 -0.07 -0.13 -0.04 2.39 2.16 1x1mA16 GLN 22 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1x1mA16 GLN 22 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 1x1mA16 PRO 23 HA 0.04 0.12 0.36 -0.51 4.44 4.44 1x1mA16 PRO 23 HB2 0.01 0.00 0.00 -0.04 2.28 2.25 1x1mA16 PRO 23 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 1x1mA16 PRO 23 HG2 0.00 -0.02 0.01 -0.04 2.03 1.99 1x1mA16 PRO 23 HG3 -0.00 0.04 0.04 -0.04 2.03 2.06 1x1mA16 PRO 23 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 1x1mA16 PRO 23 HD3 0.00 0.33 -0.11 -0.04 3.65 3.83 1x1mA16 LEU 24 H 0.01 -0.02 -0.42 -0.55 8.37 7.39 1x1mA16 LEU 24 HA 0.01 0.14 0.64 -0.75 4.35 4.40 1x1mA16 LEU 24 HB2 0.01 -0.03 0.00 -0.04 1.64 1.58 1x1mA16 LEU 24 HB3 0.01 0.00 0.02 -0.04 1.64 1.62 1x1mA16 LEU 24 HG 0.01 -0.05 -0.02 -0.04 1.64 1.54 1x1mA16 LEU 24 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 1x1mA16 LEU 24 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81 1x1mA16 ALA 25 H 0.02 -0.05 -0.15 -0.55 8.40 7.66 1x1mA16 ALA 25 HA 0.01 -0.00 0.35 -0.75 4.34 3.94 1x1mA16 ALA 25 HB3 0.01 -0.02 0.12 -0.04 1.41 1.49 1x1mA16 PRO 26 HA 0.01 0.09 0.45 -0.51 4.44 4.48 1x1mA16 PRO 26 HB2 0.00 0.10 0.07 -0.04 2.28 2.42 1x1mA16 PRO 26 HB3 0.00 0.01 0.15 -0.04 2.02 2.14 1x1mA16 PRO 26 HG2 0.00 0.03 -0.01 -0.04 2.03 2.01 1x1mA16 PRO 26 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1x1mA16 PRO 26 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 1x1mA16 PRO 26 HD3 0.01 0.13 0.19 -0.04 3.65 3.93 1x1mA16 LYS 27 H 0.00 0.07 0.19 -0.55 8.42 8.12 1x1mA16 LYS 27 HA -0.01 0.24 0.76 -0.75 4.32 4.56 1x1mA16 LYS 27 HB2 -0.00 0.03 0.10 -0.04 1.87 1.96 1x1mA16 LYS 27 HB3 0.00 -0.05 0.13 -0.04 1.79 1.84 1x1mA16 LYS 27 HG2 0.01 -0.08 -0.28 -0.04 1.46 1.06 1x1mA16 LYS 27 HG3 -0.01 0.20 0.13 -0.04 1.46 1.73 1x1mA16 LYS 27 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.56 1x1mA16 LYS 27 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 1x1mA16 LYS 27 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1x1mA16 LYS 27 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.89 1x1mA16 SER 28 H -0.01 0.44 0.21 -0.55 8.46 8.56 1x1mA16 SER 28 HA 0.00 0.18 0.96 -0.75 4.49 4.88 1x1mA16 SER 28 HB2 -0.01 -0.08 0.05 -0.04 3.95 3.87 1x1mA16 SER 28 HB3 -0.00 0.04 -0.08 -0.04 3.93 3.84 1x1mA16 ILE 29 H 0.01 0.19 0.08 -0.55 8.25 7.99 1x1mA16 ILE 29 HA 0.05 0.17 0.68 -0.75 4.18 4.32 1x1mA16 ILE 29 HB 0.03 -0.02 0.12 -0.04 1.89 1.98 1x1mA16 ILE 29 HG12 0.02 -0.05 -0.01 -0.04 1.49 1.42 1x1mA16 ILE 29 HG13 0.02 0.01 -0.01 -0.04 1.21 1.19 1x1mA16 ILE 29 HG23 0.13 0.02 -0.17 -0.04 0.93 0.87 1x1mA16 ILE 29 HD13 0.10 0.03 -0.08 -0.04 0.88 0.88 1x1mA16 LEU 30 H 0.06 0.56 0.35 -0.55 8.37 8.79 1x1mA16 LEU 30 HA 0.02 0.19 0.81 -0.75 4.35 4.62 1x1mA16 LEU 30 HB2 0.00 0.07 -0.07 -0.04 1.64 1.60 1x1mA16 LEU 30 HB3 0.04 -0.09 -0.01 -0.04 1.64 1.54 1x1mA16 LEU 30 HG -0.02 -0.01 -0.20 -0.04 1.64 1.37 1x1mA16 LEU 30 HD13 -0.04 0.03 -0.22 -0.04 0.93 0.66 1x1mA16 LEU 30 HD23 -0.07 -0.05 -0.18 -0.04 0.89 0.55 1x1mA16 GLN 31 H 0.03 0.22 0.05 -0.55 8.47 8.22 1x1mA16 GLN 31 HA 0.16 0.25 1.02 -0.75 4.36 5.05 1x1mA16 GLN 31 HB2 0.05 -0.01 0.14 -0.04 2.15 2.28 1x1mA16 GLN 31 HB3 0.08 0.00 0.01 -0.04 2.02 2.07 1x1mA16 GLN 31 HG2 0.13 0.11 -0.12 -0.04 2.40 2.47 1x1mA16 GLN 31 HG3 0.07 -0.02 -0.40 -0.04 2.39 2.00 1x1mA16 GLN 31 HE21 0.04 0.04 -0.10 -0.04 6.97 6.91 1x1mA16 GLN 31 HE22 0.02 -0.02 0.02 -0.04 7.69 7.66 1x1mA16 LEU 32 H 0.09 0.14 0.01 -0.55 8.37 8.06 1x1mA16 LEU 32 HA -0.07 0.08 0.47 -0.75 4.35 4.08 1x1mA16 LEU 32 HB2 -0.36 0.04 0.05 -0.04 1.64 1.32 1x1mA16 LEU 32 HB3 -0.26 -0.09 0.02 -0.04 1.64 1.27 1x1mA16 LEU 32 HG -0.29 0.02 0.03 -0.04 1.64 1.36 1x1mA16 LEU 32 HD13 -0.46 -0.01 -0.14 -0.04 0.93 0.29 1x1mA16 LEU 32 HD23 -1.26 -0.03 -0.08 -0.04 0.89 -0.52 1x1mA16 PRO 33 HA 0.04 0.08 0.39 -0.51 4.44 4.44 1x1mA16 PRO 33 HB2 0.09 0.12 0.07 -0.04 2.28 2.52 1x1mA16 PRO 33 HB3 0.08 0.04 0.12 -0.04 2.02 2.22 1x1mA16 PRO 33 HG2 0.24 0.01 -0.02 -0.04 2.03 2.22 1x1mA16 PRO 33 HG3 0.27 0.05 0.05 -0.04 2.03 2.36 1x1mA16 PRO 33 HD2 0.07 -0.01 0.17 -0.04 3.68 3.87 1x1mA16 PRO 33 HD3 0.05 0.19 0.19 -0.04 3.65 4.05 1x1mA16 GLU 34 H 0.04 0.09 0.14 -0.55 8.60 8.32 1x1mA16 GLU 34 HA 0.03 0.12 0.58 -0.75 4.29 4.27 1x1mA16 GLU 34 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 1x1mA16 GLU 34 HB3 0.01 0.01 0.03 -0.04 1.99 1.99 1x1mA16 GLU 34 HG2 -0.01 0.21 -0.02 -0.04 2.34 2.47 1x1mA16 GLU 34 HG3 -0.01 -0.06 0.00 -0.04 2.34 2.23 1x1mA16 THR 35 H 0.00 0.22 0.18 -0.55 8.28 8.13 1x1mA16 THR 35 HA -0.08 0.23 0.88 -0.75 4.39 4.67 1x1mA16 THR 35 HB -0.20 0.07 -0.07 -0.04 4.32 4.08 1x1mA16 THR 35 HG23 -0.05 0.01 0.07 -0.04 1.22 1.21 1x1mA16 GLU 36 H -0.11 0.15 0.14 -0.55 8.60 8.24 1x1mA16 GLU 36 HA -0.03 0.10 0.36 -0.75 4.29 3.97 1x1mA16 GLU 36 HB2 -0.03 0.06 0.06 -0.04 2.09 2.13 1x1mA16 GLU 36 HB3 -0.06 0.00 0.14 -0.04 1.99 2.03 1x1mA16 GLU 36 HG2 -0.10 -0.09 0.11 -0.04 2.34 2.22 1x1mA16 GLU 36 HG3 -0.04 0.11 -0.13 -0.04 2.34 2.24 1x1mA16 LEU 37 H -0.05 -0.01 -0.15 -0.55 8.37 7.61 1x1mA16 LEU 37 HA 0.05 0.07 0.41 -0.75 4.35 4.13 1x1mA16 LEU 37 HB2 -0.01 -0.11 0.15 -0.04 1.64 1.63 1x1mA16 LEU 37 HB3 0.10 0.18 -0.02 -0.04 1.64 1.86 1x1mA16 LEU 37 HG 0.00 0.13 -0.01 -0.04 1.64 1.72 1x1mA16 LEU 37 HD13 0.01 -0.01 0.00 -0.04 0.93 0.90 1x1mA16 LEU 37 HD23 -0.05 -0.04 0.03 -0.04 0.89 0.79 1x1mA16 GLY 38 H 0.03 0.02 -0.15 -0.55 8.43 7.78 1x1mA16 GLY 38 HA2 -0.06 0.12 0.23 -0.51 4.01 3.79 1x1mA16 GLY 38 HA3 -0.08 0.12 0.84 -0.51 4.01 4.37 1x1mA16 GLU 39 H -0.62 0.10 0.17 -0.55 8.60 7.70 1x1mA16 GLU 39 HA 0.09 0.22 0.90 -0.75 4.29 4.76 1x1mA16 GLU 39 HB2 0.12 0.02 0.01 -0.04 2.09 2.20 1x1mA16 GLU 39 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.95 1x1mA16 GLU 39 HG2 -0.42 -0.08 0.16 -0.04 2.34 1.96 1x1mA16 GLU 39 HG3 -0.11 0.08 -0.05 -0.04 2.34 2.22 1x1mA16 TYR 40 H -0.69 0.02 0.13 -0.55 8.29 7.21 1x1mA16 TYR 40 HA 0.11 0.10 0.35 -0.75 4.56 4.37 1x1mA16 TYR 40 HB2 0.06 0.06 0.04 -0.04 3.06 3.17 1x1mA16 TYR 40 HB3 0.06 0.03 0.13 -0.04 2.98 3.15 1x1mA16 TYR 40 HD2 0.05 0.00 -0.07 -0.04 7.15 7.10 1x1mA16 TYR 40 HE2 0.03 0.19 -0.03 -0.04 6.85 7.00 1x1mA16 SER 41 H 0.42 -0.05 -1.15 -0.55 8.46 7.14 1x1mA16 SER 41 HA 0.28 0.02 0.34 -0.75 4.49 4.37 1x1mA16 SER 41 HB2 0.11 -0.04 -0.11 -0.04 3.95 3.87 1x1mA16 SER 41 HB3 0.14 0.25 -0.09 -0.04 3.93 4.19 1x1mA16 LEU 42 H 0.19 0.12 0.02 -0.55 8.37 8.16 1x1mA16 LEU 42 HA 0.01 0.20 0.64 -0.75 4.35 4.46 1x1mA16 LEU 42 HB2 -0.05 -0.19 0.15 -0.04 1.64 1.50 1x1mA16 LEU 42 HB3 0.04 -0.01 0.03 -0.04 1.64 1.66 1x1mA16 LEU 42 HG -0.24 0.04 0.02 -0.04 1.64 1.42 1x1mA16 LEU 42 HD13 -1.48 0.00 -0.02 -0.04 0.93 -0.60 1x1mA16 LEU 42 HD23 -0.07 -0.00 -0.10 -0.04 0.89 0.68 1x1mA16 GLY 43 H 0.08 0.07 0.09 -0.55 8.43 8.12 1x1mA16 GLY 43 HA2 0.05 -0.24 0.40 -0.51 4.01 3.71 1x1mA16 GLY 43 HA3 0.03 0.17 0.31 -0.51 4.01 4.01 1x1mA16 GLY 44 H 0.01 -0.20 0.00 -0.55 8.43 7.70 1x1mA16 GLY 44 HA2 -0.05 0.10 0.36 -0.51 4.01 3.92 1x1mA16 GLY 44 HA3 -0.14 0.19 0.34 -0.51 4.01 3.88 1x1mA16 TYR 45 H -0.01 -0.08 0.05 -0.55 8.29 7.71 1x1mA16 TYR 45 HA -0.12 0.13 0.47 -0.75 4.56 4.28 1x1mA16 TYR 45 HB2 -0.11 -0.14 0.14 -0.04 3.06 2.91 1x1mA16 TYR 45 HB3 0.02 0.05 -0.08 -0.04 2.98 2.93 1x1mA16 TYR 45 HD2 -0.33 -0.07 0.01 -0.04 7.15 6.72 1x1mA16 TYR 45 HE2 -0.61 0.06 -0.06 -0.04 6.85 6.20 1x1mA16 SER 46 H 0.08 0.16 0.25 -0.55 8.46 8.41 1x1mA16 SER 46 HA 0.06 0.28 0.72 -0.75 4.49 4.80 1x1mA16 SER 46 HB2 0.04 0.31 0.18 -0.04 3.95 4.43 1x1mA16 SER 46 HB3 0.02 0.09 0.18 -0.04 3.93 4.17 1x1mA16 ILE 47 H 0.06 0.62 0.20 -0.55 8.25 8.58 1x1mA16 ILE 47 HA 0.06 -0.04 0.20 -0.75 4.18 3.65 1x1mA16 ILE 47 HB 0.04 0.08 -0.04 -0.04 1.89 1.93 1x1mA16 ILE 47 HG12 0.09 0.01 -0.36 -0.04 1.49 1.19 1x1mA16 ILE 47 HG13 0.12 0.02 -0.17 -0.04 1.21 1.14 1x1mA16 ILE 47 HG23 0.02 -0.03 -0.31 -0.04 0.93 0.57 1x1mA16 ILE 47 HD13 0.06 -0.02 -0.16 -0.04 0.88 0.73 1x1mA16 SER 48 H 0.05 0.15 -0.38 -0.55 8.46 7.73 1x1mA16 SER 48 HA 0.03 0.06 0.29 -0.75 4.49 4.12 1x1mA16 SER 48 HB2 0.03 -0.04 0.11 -0.04 3.95 4.01 1x1mA16 SER 48 HB3 0.07 -0.02 0.06 -0.04 3.93 4.00 1x1mA16 PHE 49 H 0.21 0.31 -0.10 -0.55 8.34 8.20 1x1mA16 PHE 49 HA 0.01 0.05 0.34 -0.75 4.62 4.26 1x1mA16 PHE 49 HB2 0.08 -0.03 0.16 -0.04 3.15 3.32 1x1mA16 PHE 49 HB3 0.06 -0.06 0.10 -0.04 3.06 3.12 1x1mA16 PHE 49 HD2 -0.11 -0.03 -0.02 -0.04 7.28 7.08 1x1mA16 PHE 49 HE2 -0.20 0.03 -0.03 -0.04 7.38 7.14 1x1mA16 PHE 49 HZ 0.01 0.05 -0.01 -0.04 7.32 7.33 1x1mA16 LEU 50 H 0.10 0.21 -0.18 -0.55 8.37 7.95 1x1mA16 LEU 50 HA -0.31 -0.02 0.34 -0.75 4.35 3.61 1x1mA16 LEU 50 HB2 -0.01 0.17 0.08 -0.04 1.64 1.83 1x1mA16 LEU 50 HB3 -0.06 -0.00 -0.08 -0.04 1.64 1.45 1x1mA16 LEU 50 HG -0.06 -0.04 -0.05 -0.04 1.64 1.45 1x1mA16 LEU 50 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.79 1x1mA16 LEU 50 HD23 -0.13 -0.00 -0.05 -0.04 0.89 0.67 1x1mA16 LYS 51 H -0.04 0.54 -0.16 -0.55 8.42 8.21 1x1mA16 LYS 51 HA -0.04 -0.09 0.24 -0.75 4.32 3.68 1x1mA16 LYS 51 HB2 -0.02 0.26 0.10 -0.04 1.87 2.17 1x1mA16 LYS 51 HB3 -0.02 0.07 -0.03 -0.04 1.79 1.76 1x1mA16 LYS 51 HG2 -0.01 -0.05 -0.11 -0.04 1.46 1.25 1x1mA16 LYS 51 HG3 -0.01 -0.03 -0.05 -0.04 1.46 1.33 1x1mA16 LYS 51 HD2 0.01 -0.09 -0.19 -0.04 1.69 1.38 1x1mA16 LYS 51 HD3 -0.00 0.11 -0.02 -0.04 1.68 1.73 1x1mA16 LYS 51 HE2 0.00 -0.16 0.04 -0.04 2.99 2.83 1x1mA16 LYS 51 HE3 0.01 0.06 0.02 -0.04 2.99 3.03 1x1mA16 GLN 52 H -0.14 0.54 -0.80 -0.55 8.47 7.52 1x1mA16 GLN 52 HA -0.08 0.01 0.58 -0.75 4.36 4.12 1x1mA16 GLN 52 HB2 -0.26 0.13 0.17 -0.04 2.15 2.16 1x1mA16 GLN 52 HB3 -0.10 -0.07 0.03 -0.04 2.02 1.84 1x1mA16 GLN 52 HG2 -0.04 -0.07 -0.08 -0.04 2.40 2.18 1x1mA16 GLN 52 HG3 -0.03 0.19 0.03 -0.04 2.39 2.54 1x1mA16 GLN 52 HE21 0.02 -0.00 -0.10 -0.04 6.97 6.85 1x1mA16 GLN 52 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 1x1mA16 LEU 53 H -0.33 0.37 0.19 -0.55 8.37 8.06 1x1mA16 LEU 53 HA -0.18 0.08 0.43 -0.75 4.35 3.93 1x1mA16 LEU 53 HB2 -0.29 -0.03 0.19 -0.04 1.64 1.47 1x1mA16 LEU 53 HB3 -0.18 -0.02 -0.06 -0.04 1.64 1.34 1x1mA16 LEU 53 HG -0.41 0.04 -0.01 -0.04 1.64 1.22 1x1mA16 LEU 53 HD13 -1.50 0.04 -0.12 -0.04 0.93 -0.70 1x1mA16 LEU 53 HD23 -0.22 -0.00 -0.05 -0.04 0.89 0.58 1x1mA16 ILE 54 H -0.12 0.45 -0.05 -0.55 8.25 7.98 1x1mA16 ILE 54 HA -0.05 0.06 0.31 -0.75 4.18 3.75 1x1mA16 ILE 54 HB -0.05 0.03 -0.07 -0.04 1.89 1.77 1x1mA16 ILE 54 HG12 -0.03 0.00 -0.11 -0.04 1.49 1.32 1x1mA16 ILE 54 HG13 -0.04 -0.00 -0.08 -0.04 1.21 1.05 1x1mA16 ILE 54 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1x1mA16 ILE 54 HD13 -0.07 0.02 -0.24 -0.04 0.88 0.54 1x1mA16 ALA 55 H -0.06 0.35 -0.35 -0.55 8.40 7.79 1x1mA16 ALA 55 HA -0.02 -0.05 0.22 -0.75 4.34 3.73 1x1mA16 ALA 55 HB3 -0.03 0.06 -0.02 -0.04 1.41 1.38 1x1mA16 GLY 56 H -0.06 0.30 -0.75 -0.55 8.43 7.37 1x1mA16 GLY 56 HA2 -0.03 0.05 0.41 -0.51 4.01 3.93 1x1mA16 GLY 56 HA3 -0.05 0.06 0.30 -0.51 4.01 3.82 1x1mA16 LYS 57 H -0.03 0.47 -0.27 -0.55 8.42 8.03 1x1mA16 LYS 57 HA -0.02 0.15 0.76 -0.75 4.32 4.46 1x1mA16 LYS 57 HB2 -0.02 0.07 0.14 -0.04 1.87 2.02 1x1mA16 LYS 57 HB3 -0.01 -0.05 -0.06 -0.04 1.79 1.63 1x1mA16 LYS 57 HG2 -0.02 0.02 -0.09 -0.04 1.46 1.32 1x1mA16 LYS 57 HG3 -0.02 -0.05 -0.07 -0.04 1.46 1.28 1x1mA16 LYS 57 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 1x1mA16 LYS 57 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 1x1mA16 LYS 57 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1x1mA16 LYS 57 HE3 0.00 0.10 -0.01 -0.04 2.99 3.04 1x1mA16 LEU 58 H -0.02 0.56 0.03 -0.55 8.37 8.40 1x1mA16 LEU 58 HA -0.00 0.08 0.45 -0.75 4.35 4.12 1x1mA16 LEU 58 HB2 -0.01 0.08 -0.03 -0.04 1.64 1.64 1x1mA16 LEU 58 HB3 0.00 -0.10 0.10 -0.04 1.64 1.60 1x1mA16 LEU 58 HG -0.02 0.28 -0.10 -0.04 1.64 1.76 1x1mA16 LEU 58 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.70 1x1mA16 LEU 58 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 1x1mA16 GLN 59 H -0.01 0.13 -1.07 -0.55 8.47 6.97 1x1mA16 GLN 59 HA -0.01 0.43 0.28 -0.75 4.36 4.31 1x1mA16 GLN 59 HB2 -0.00 -0.05 -0.11 -0.04 2.15 1.94 1x1mA16 GLN 59 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 1x1mA16 GLN 59 HG2 -0.01 0.15 -0.23 -0.04 2.40 2.27 1x1mA16 GLN 59 HG3 -0.01 -0.12 -0.10 -0.04 2.39 2.13 1x1mA16 GLN 59 HE21 -0.01 0.11 0.11 -0.04 6.97 7.14 1x1mA16 GLN 59 HE22 -0.01 -0.12 0.05 -0.04 7.69 7.56 1x1mA16 GLU 60 H -0.00 0.10 -0.75 -0.55 8.60 7.40 1x1mA16 GLU 60 HA 0.00 -0.00 0.28 -0.75 4.29 3.82 1x1mA16 GLU 60 HB2 0.00 -0.03 -0.02 -0.04 2.09 2.00 1x1mA16 GLU 60 HB3 0.00 -0.00 0.07 -0.04 1.99 2.02 1x1mA16 GLU 60 HG2 0.00 0.00 0.02 -0.04 2.34 2.32 1x1mA16 GLU 60 HG3 0.00 -0.03 -0.05 -0.04 2.34 2.22 1x1mA16 SER 61 H 0.00 0.48 -0.10 -0.55 8.46 8.29 1x1mA16 SER 61 HA 0.01 0.19 0.92 -0.75 4.49 4.85 1x1mA16 SER 61 HB2 0.01 -0.06 0.05 -0.04 3.95 3.91 1x1mA16 SER 61 HB3 0.01 -0.06 -0.03 -0.04 3.93 3.82 1x1mA16 VAL 62 H 0.00 0.44 -0.06 -0.55 8.24 8.07 1x1mA16 VAL 62 HA 0.01 0.07 0.50 -0.75 4.13 3.95 1x1mA16 VAL 62 HB -0.00 0.02 -0.30 -0.04 2.12 1.80 1x1mA16 VAL 62 HG13 -0.01 -0.04 -0.36 -0.04 0.97 0.52 1x1mA16 VAL 62 HG23 0.00 -0.03 -0.09 -0.04 0.95 0.80 1x1mA16 PRO 63 HA 0.00 0.14 0.39 -0.51 4.44 4.46 1x1mA16 PRO 63 HB2 0.00 -0.04 -0.00 -0.04 2.28 2.20 1x1mA16 PRO 63 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 1x1mA16 PRO 63 HG2 0.00 -0.13 0.16 -0.04 2.03 2.02 1x1mA16 PRO 63 HG3 0.03 0.06 0.12 -0.04 2.03 2.20 1x1mA16 PRO 63 HD2 0.01 0.01 0.23 -0.04 3.68 3.89 1x1mA16 PRO 63 HD3 0.02 0.47 0.36 -0.04 3.65 4.45 1x1mA16 ASP 64 H -0.01 0.20 0.01 -0.55 8.40 8.06 1x1mA16 ASP 64 HA -0.02 0.30 0.66 -0.75 4.63 4.82 1x1mA16 ASP 64 HB2 -0.03 -0.01 -0.03 -0.04 2.71 2.59 1x1mA16 ASP 64 HB3 -0.03 -0.22 0.03 -0.04 2.70 2.43 1x1mA16 PRO 65 HA -0.02 0.12 0.35 -0.51 4.44 4.38 1x1mA16 PRO 65 HB2 -0.03 0.01 -0.13 -0.04 2.28 2.08 1x1mA16 PRO 65 HB3 -0.04 0.13 0.10 -0.04 2.02 2.17 1x1mA16 PRO 65 HG2 -0.02 -0.01 0.01 -0.04 2.03 1.96 1x1mA16 PRO 65 HG3 -0.03 0.09 0.04 -0.04 2.03 2.09 1x1mA16 PRO 65 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 1x1mA16 PRO 65 HD3 -0.03 0.26 0.08 -0.04 3.65 3.93 1x1mA16 GLU 66 H -0.03 0.07 -0.32 -0.55 8.60 7.77 1x1mA16 GLU 66 HA -0.02 0.18 0.64 -0.75 4.29 4.34 1x1mA16 GLU 66 HB2 -0.04 0.00 -0.01 -0.04 2.09 2.00 1x1mA16 GLU 66 HB3 -0.04 0.03 0.04 -0.04 1.99 1.97 1x1mA16 GLU 66 HG2 -0.02 0.01 -0.10 -0.04 2.34 2.19 1x1mA16 GLU 66 HG3 -0.03 -0.00 -0.01 -0.04 2.34 2.26 1x1mA16 LEU 67 H -0.03 0.04 -0.29 -0.55 8.37 7.55 1x1mA16 LEU 67 HA -0.04 0.15 0.58 -0.75 4.35 4.29 1x1mA16 LEU 67 HB2 -0.01 0.01 0.11 -0.04 1.64 1.71 1x1mA16 LEU 67 HB3 -0.02 0.03 0.16 -0.04 1.64 1.77 1x1mA16 LEU 67 HG -0.05 -0.13 -0.02 -0.04 1.64 1.40 1x1mA16 LEU 67 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.85 1x1mA16 LEU 67 HD23 -0.14 0.01 -0.11 -0.04 0.89 0.62 1x1mA16 ILE 68 H -0.01 0.22 -0.95 -0.55 8.25 6.95 1x1mA16 ILE 68 HA 0.01 0.02 0.80 -0.75 4.18 4.26 1x1mA16 ILE 68 HB 0.01 -0.11 0.01 -0.04 1.89 1.75 1x1mA16 ILE 68 HG12 -0.01 -0.02 -0.11 -0.04 1.49 1.31 1x1mA16 ILE 68 HG13 -0.01 -0.00 -0.20 -0.04 1.21 0.95 1x1mA16 ILE 68 HG23 0.01 0.09 -0.17 -0.04 0.93 0.82 1x1mA16 ILE 68 HD13 -0.01 0.03 -0.18 -0.04 0.88 0.68 1x1mA16 ASP 69 H 0.01 0.22 0.18 -0.55 8.40 8.26 1x1mA16 ASP 69 HA 0.01 0.20 0.80 -0.75 4.63 4.88 1x1mA16 ASP 69 HB2 0.02 0.05 0.03 -0.04 2.71 2.76 1x1mA16 ASP 69 HB3 0.01 -0.07 0.13 -0.04 2.70 2.73 1x1mA16 LEU 70 H 0.01 0.23 0.22 -0.55 8.37 8.28 1x1mA16 LEU 70 HA 0.02 0.22 1.06 -0.75 4.35 4.90 1x1mA16 LEU 70 HB2 0.00 0.01 -0.07 -0.04 1.64 1.54 1x1mA16 LEU 70 HB3 0.00 -0.01 0.08 -0.04 1.64 1.67 1x1mA16 LEU 70 HG 0.03 0.03 -0.11 -0.04 1.64 1.55 1x1mA16 LEU 70 HD13 0.01 0.01 -0.12 -0.04 0.93 0.78 1x1mA16 LEU 70 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.72 1x1mA16 ILE 71 H 0.06 0.66 0.35 -0.55 8.25 8.77 1x1mA16 ILE 71 HA 0.03 0.14 0.93 -0.75 4.18 4.53 1x1mA16 ILE 71 HB 0.07 0.03 0.05 -0.04 1.89 2.00 1x1mA16 ILE 71 HG12 0.03 -0.06 -0.37 -0.04 1.49 1.05 1x1mA16 ILE 71 HG13 0.02 0.03 -0.19 -0.04 1.21 1.02 1x1mA16 ILE 71 HG23 0.01 -0.01 -0.28 -0.04 0.93 0.61 1x1mA16 ILE 71 HD13 0.01 0.06 -0.18 -0.04 0.88 0.73 1x1mA16 TYR 72 H 0.05 0.86 0.22 -0.55 8.29 8.87 1x1mA16 TYR 72 HA 0.00 0.12 0.88 -0.75 4.56 4.81 1x1mA16 TYR 72 HB2 -0.05 -0.01 -0.13 -0.04 3.06 2.83 1x1mA16 TYR 72 HB3 -0.16 0.07 0.01 -0.04 2.98 2.85 1x1mA16 TYR 72 HD2 -0.06 0.04 -0.15 -0.04 7.15 6.93 1x1mA16 TYR 72 HE2 0.02 0.01 -0.06 -0.04 6.85 6.78 1x1mA16 CYS 73 H -0.66 0.21 0.17 -0.55 8.50 7.68 1x1mA16 CYS 73 HA -0.32 0.06 0.34 -0.75 4.58 3.91 1x1mA16 CYS 73 HB2 -0.09 0.06 -0.35 -0.04 2.97 2.55 1x1mA16 CYS 73 HB3 -0.08 0.05 0.24 -0.04 2.97 3.14 1x1mA16 GLY 74 H -0.10 0.01 -0.37 -0.55 8.43 7.43 1x1mA16 GLY 74 HA2 -0.04 -0.02 0.19 -0.51 4.01 3.63 1x1mA16 GLY 74 HA3 -0.04 0.10 0.39 -0.51 4.01 3.95 1x1mA16 ARG 75 H -0.03 0.37 -0.46 -0.55 8.46 7.79 1x1mA16 ARG 75 HA 0.00 0.09 0.80 -0.75 4.34 4.47 1x1mA16 ARG 75 HB2 0.02 -0.01 0.02 -0.04 1.90 1.88 1x1mA16 ARG 75 HB3 0.02 0.07 -0.13 -0.04 1.80 1.72 1x1mA16 ARG 75 HG2 0.00 0.11 -0.01 -0.04 1.67 1.73 1x1mA16 ARG 75 HG3 -0.06 -0.09 0.03 -0.04 1.67 1.51 1x1mA16 ARG 75 HD2 0.06 -0.04 -0.05 -0.04 3.22 3.15 1x1mA16 ARG 75 HD3 0.09 0.01 -0.02 -0.04 3.22 3.25 1x1mA16 LYS 76 H 0.00 0.14 0.13 -0.55 8.42 8.15 1x1mA16 LYS 76 HA -0.00 0.13 0.71 -0.75 4.32 4.40 1x1mA16 LYS 76 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 1x1mA16 LYS 76 HB3 0.01 -0.03 0.07 -0.04 1.79 1.81 1x1mA16 LYS 76 HG2 0.01 0.27 0.19 -0.04 1.46 1.88 1x1mA16 LYS 76 HG3 0.01 -0.03 -0.00 -0.04 1.46 1.40 1x1mA16 LYS 76 HD2 0.01 -0.09 -0.73 -0.04 1.69 0.84 1x1mA16 LYS 76 HD3 0.01 0.12 -0.12 -0.04 1.68 1.65 1x1mA16 LYS 76 HE2 0.01 0.03 -0.04 -0.04 2.99 2.94 1x1mA16 LYS 76 HE3 0.02 -0.02 -0.11 -0.04 2.99 2.84 1x1mA16 LEU 77 H -0.02 0.48 0.30 -0.55 8.37 8.58 1x1mA16 LEU 77 HA -0.06 0.13 0.86 -0.75 4.35 4.52 1x1mA16 LEU 77 HB2 -0.03 -0.04 0.04 -0.04 1.64 1.57 1x1mA16 LEU 77 HB3 -0.03 -0.01 -0.01 -0.04 1.64 1.55 1x1mA16 LEU 77 HG -0.09 0.01 -0.07 -0.04 1.64 1.45 1x1mA16 LEU 77 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.63 1x1mA16 LEU 77 HD23 -0.78 0.06 -0.11 -0.04 0.89 0.02 1x1mA16 LYS 78 H 0.11 0.16 0.15 -0.55 8.42 8.29 1x1mA16 LYS 78 HA 0.01 0.20 0.63 -0.75 4.32 4.41 1x1mA16 LYS 78 HB2 -0.01 0.05 0.13 -0.04 1.87 2.01 1x1mA16 LYS 78 HB3 -0.03 -0.20 0.09 -0.04 1.79 1.62 1x1mA16 LYS 78 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 1x1mA16 LYS 78 HG3 0.02 0.09 -0.01 -0.04 1.46 1.52 1x1mA16 LYS 78 HD2 0.01 0.07 0.01 -0.04 1.69 1.74 1x1mA16 LYS 78 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 1x1mA16 LYS 78 HE2 -0.00 0.05 0.03 -0.04 2.99 3.02 1x1mA16 LYS 78 HE3 -0.01 -0.16 0.08 -0.04 2.99 2.87 1x1mA16 ASP 79 H -0.00 0.24 0.18 -0.55 8.40 8.28 1x1mA16 ASP 79 HA 0.02 -0.06 0.46 -0.75 4.63 4.29 1x1mA16 ASP 79 HB2 0.00 0.05 0.12 -0.04 2.71 2.84 1x1mA16 ASP 79 HB3 0.01 0.02 0.08 -0.04 2.70 2.77 1x1mA16 ASP 80 H -0.04 0.01 -0.21 -0.55 8.40 7.62 1x1mA16 ASP 80 HA -0.04 0.13 0.47 -0.75 4.63 4.44 1x1mA16 ASP 80 HB2 -0.12 0.01 -0.04 -0.04 2.71 2.52 1x1mA16 ASP 80 HB3 -0.05 0.06 0.09 -0.04 2.70 2.76 1x1mA16 GLN 81 H -0.12 0.09 -0.54 -0.55 8.47 7.35 1x1mA16 GLN 81 HA -0.61 0.18 0.65 -0.75 4.36 3.82 1x1mA16 GLN 81 HB2 -0.09 0.06 0.08 -0.04 2.15 2.17 1x1mA16 GLN 81 HB3 -0.29 0.01 0.10 -0.04 2.02 1.80 1x1mA16 GLN 81 HG2 -1.28 0.06 -0.00 -0.04 2.40 1.14 1x1mA16 GLN 81 HG3 -3.17 0.04 0.00 -0.04 2.39 -0.78 1x1mA16 GLN 81 HE21 -1.04 0.11 -0.23 -0.04 6.97 5.77 1x1mA16 GLN 81 HE22 -0.30 0.00 -0.14 -0.04 7.69 7.21 1x1mA16 THR 82 H -0.00 0.14 0.15 -0.55 8.28 8.01 1x1mA16 THR 82 HA 0.09 0.21 0.87 -0.75 4.39 4.80 1x1mA16 THR 82 HB 0.09 -0.25 0.04 -0.04 4.32 4.16 1x1mA16 THR 82 HG23 0.05 0.12 -0.40 -0.04 1.22 0.95 1x1mA16 LEU 83 H 0.11 0.30 0.18 -0.55 8.37 8.42 1x1mA16 LEU 83 HA 0.12 0.15 0.45 -0.75 4.35 4.31 1x1mA16 LEU 83 HB2 0.10 -0.23 0.23 -0.04 1.64 1.70 1x1mA16 LEU 83 HB3 0.17 0.16 0.02 -0.04 1.64 1.95 1x1mA16 LEU 83 HG -0.05 0.00 0.02 -0.04 1.64 1.58 1x1mA16 LEU 83 HD13 0.14 0.02 -0.06 -0.04 0.93 0.99 1x1mA16 LEU 83 HD23 0.09 0.04 -0.04 -0.04 0.89 0.94 1x1mA16 ASP 84 H 0.11 -0.02 0.03 -0.55 8.40 7.98 1x1mA16 ASP 84 HA 0.10 0.18 0.48 -0.75 4.63 4.65 1x1mA16 ASP 84 HB2 0.07 -0.10 0.15 -0.04 2.71 2.78 1x1mA16 ASP 84 HB3 0.05 -0.01 0.04 -0.04 2.70 2.74 1x1mA16 PHE 85 H 0.17 -0.08 -0.29 -0.55 8.34 7.58 1x1mA16 PHE 85 HA -0.09 0.10 0.27 -0.75 4.62 4.15 1x1mA16 PHE 85 HB2 -0.09 -0.07 0.11 -0.04 3.15 3.05 1x1mA16 PHE 85 HB3 -0.26 0.08 0.08 -0.04 3.06 2.92 1x1mA16 PHE 85 HD2 -0.39 0.05 -0.17 -0.04 7.28 6.73 1x1mA16 PHE 85 HE2 -0.16 0.04 -0.02 -0.04 7.38 7.20 1x1mA16 PHE 85 HZ -0.09 0.02 -0.02 -0.04 7.32 7.19 1x1mA16 TYR 86 H 0.25 0.11 -0.52 -0.55 8.29 7.57 1x1mA16 TYR 86 HA 0.19 0.16 0.74 -0.75 4.56 4.90 1x1mA16 TYR 86 HB2 0.02 -0.02 0.08 -0.04 3.06 3.09 1x1mA16 TYR 86 HB3 0.08 0.02 -0.04 -0.04 2.98 3.00 1x1mA16 TYR 86 HD2 0.08 0.09 0.01 -0.04 7.15 7.30 1x1mA16 TYR 86 HE2 -0.01 -0.02 -0.00 -0.04 6.85 6.78 1x1mA16 GLY 87 H 0.17 0.18 0.10 -0.55 8.43 8.33 1x1mA16 GLY 87 HA2 0.10 -0.03 0.36 -0.51 4.01 3.93 1x1mA16 GLY 87 HA3 0.11 0.18 0.88 -0.51 4.01 4.68 1x1mA16 ILE 88 H 0.09 0.37 0.24 -0.55 8.25 8.40 1x1mA16 ILE 88 HA -0.01 0.08 0.48 -0.75 4.18 3.97 1x1mA16 ILE 88 HB 0.06 -0.12 0.10 -0.04 1.89 1.89 1x1mA16 ILE 88 HG12 -1.09 0.02 -0.02 -0.04 1.49 0.36 1x1mA16 ILE 88 HG13 -0.24 -0.00 0.01 -0.04 1.21 0.94 1x1mA16 ILE 88 HG23 -0.00 -0.04 -0.05 -0.04 0.93 0.80 1x1mA16 ILE 88 HD13 -0.17 -0.03 -0.02 -0.04 0.88 0.62 1x1mA16 GLN 89 H 0.04 0.12 0.22 -0.55 8.47 8.29 1x1mA16 GLN 89 HA -0.02 0.23 0.91 -0.75 4.36 4.72 1x1mA16 GLN 89 HB2 -0.03 -0.06 0.04 -0.04 2.15 2.06 1x1mA16 GLN 89 HB3 -0.12 0.09 -0.01 -0.04 2.02 1.94 1x1mA16 GLN 89 HG2 0.04 0.09 -0.15 -0.04 2.40 2.35 1x1mA16 GLN 89 HG3 0.00 0.00 -0.03 -0.04 2.39 2.32 1x1mA16 GLN 89 HE21 0.07 0.14 -0.24 -0.04 6.97 6.89 1x1mA16 GLN 89 HE22 0.10 -0.10 -0.12 -0.04 7.69 7.53 1x1mA16 PRO 90 HA -1.21 0.01 0.43 -0.51 4.44 3.17 1x1mA16 PRO 90 HB2 -0.96 0.08 0.23 -0.04 2.28 1.59 1x1mA16 PRO 90 HB3 -3.07 -0.05 0.11 -0.04 2.02 -1.03 1x1mA16 PRO 90 HG2 -0.44 0.07 0.17 -0.04 2.03 1.80 1x1mA16 PRO 90 HG3 -0.58 0.06 0.10 -0.04 2.03 1.57 1x1mA16 PRO 90 HD2 -0.28 0.13 0.19 -0.04 3.68 3.68 1x1mA16 PRO 90 HD3 -0.59 0.10 0.17 -0.04 3.65 3.30 1x1mA16 GLY 91 H -0.35 0.13 0.46 -0.55 8.43 8.11 1x1mA16 GLY 91 HA2 -0.46 0.09 0.43 -0.51 4.01 3.56 1x1mA16 GLY 91 HA3 -0.23 0.09 0.56 -0.51 4.01 3.92 1x1mA16 SER 92 H -0.11 0.23 0.23 -0.55 8.46 8.26 1x1mA16 SER 92 HA 0.00 0.12 0.44 -0.75 4.49 4.30 1x1mA16 SER 92 HB2 0.24 -0.05 0.19 -0.04 3.95 4.29 1x1mA16 SER 92 HB3 0.13 0.02 0.18 -0.04 3.93 4.22 1x1mA16 THR 93 H 0.05 0.15 0.19 -0.55 8.28 8.12 1x1mA16 THR 93 HA -0.03 0.37 0.99 -0.75 4.39 4.96 1x1mA16 THR 93 HB -0.05 -0.04 0.05 -0.04 4.32 4.23 1x1mA16 THR 93 HG23 -0.15 0.02 -0.29 -0.04 1.22 0.76 1x1mA16 VAL 94 H -0.04 0.57 0.30 -0.55 8.24 8.53 1x1mA16 VAL 94 HA 0.08 0.17 1.00 -0.75 4.13 4.63 1x1mA16 VAL 94 HB 0.06 0.03 0.08 -0.04 2.12 2.25 1x1mA16 VAL 94 HG13 0.15 -0.03 -0.10 -0.04 0.97 0.96 1x1mA16 VAL 94 HG23 -0.01 0.00 0.03 -0.04 0.95 0.93 1x1mA16 HIS 95 H 0.11 0.56 0.37 -0.55 8.41 8.91 1x1mA16 HIS 95 HA 0.01 0.46 1.15 -0.75 4.63 5.50 1x1mA16 HIS 95 HB2 -0.00 -0.05 0.09 -0.04 3.26 3.26 1x1mA16 HIS 95 HB3 0.00 -0.02 -0.01 -0.04 3.20 3.13 1x1mA16 HIS 95 HD2 -0.00 0.01 -0.36 -0.04 6.97 6.57 1x1mA16 HIS 95 HE1 -0.02 -0.00 -0.13 -0.04 7.75 7.56 1x1mA16 VAL 96 H 0.07 0.32 0.33 -0.55 8.24 8.42 1x1mA16 VAL 96 HA 0.04 0.28 1.01 -0.75 4.13 4.70 1x1mA16 VAL 96 HB 0.02 -0.07 0.14 -0.04 2.12 2.17 1x1mA16 VAL 96 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 1x1mA16 VAL 96 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 1x1mA16 LEU 97 H 0.03 0.40 0.11 -0.55 8.37 8.36 1x1mA16 LEU 97 HA 0.03 0.13 0.94 -0.75 4.35 4.69 1x1mA16 LEU 97 HB2 0.03 -0.03 -0.17 -0.04 1.64 1.43 1x1mA16 LEU 97 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.56 1x1mA16 LEU 97 HG 0.01 -0.02 -0.12 -0.04 1.64 1.47 1x1mA16 LEU 97 HD13 0.02 0.03 -0.27 -0.04 0.93 0.67 1x1mA16 LEU 97 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 1x1mA16 ARG 98 H 0.03 0.13 0.10 -0.55 8.46 8.16 1x1mA16 ARG 98 HA 0.02 0.06 0.66 -0.75 4.34 4.33 1x1mA16 ARG 98 HB2 0.03 -0.07 0.17 -0.04 1.90 1.99 1x1mA16 ARG 98 HB3 0.04 0.18 0.05 -0.04 1.80 2.03 1x1mA16 ARG 98 HG2 0.02 0.01 0.02 -0.04 1.67 1.69 1x1mA16 ARG 98 HG3 0.02 -0.11 -0.01 -0.04 1.67 1.54 1x1mA16 ARG 98 HD2 0.04 0.05 0.06 -0.04 3.22 3.33 1x1mA16 ARG 98 HD3 0.02 0.07 0.01 -0.04 3.22 3.27 1x1mA16 LYS 99 H 0.03 0.27 0.15 -0.55 8.42 8.32 1x1mA16 LYS 99 HA 0.04 -0.01 0.30 -0.75 4.32 3.89 1x1mA16 LYS 99 HB2 0.04 0.04 -0.06 -0.04 1.87 1.85 1x1mA16 LYS 99 HB3 0.06 -0.00 -0.03 -0.04 1.79 1.77 1x1mA16 LYS 99 HG2 0.02 -0.05 -0.07 -0.04 1.46 1.32 1x1mA16 LYS 99 HG3 0.02 -0.03 -0.19 -0.04 1.46 1.21 1x1mA16 LYS 99 HD2 -0.00 -0.05 -0.09 -0.04 1.69 1.51 1x1mA16 LYS 99 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.56 1x1mA16 LYS 99 HE2 0.00 0.03 -0.14 -0.04 2.99 2.85 1x1mA16 LYS 99 HE3 -0.01 0.23 0.10 -0.04 2.99 3.27 1x1mA16 SER 100 H 0.07 0.07 0.12 -0.55 8.46 8.17 1x1mA16 SER 100 HA 0.09 0.15 0.66 -0.75 4.49 4.63 1x1mA16 SER 100 HB2 0.04 0.02 0.07 -0.04 3.95 4.04 1x1mA16 SER 100 HB3 0.06 -0.05 0.14 -0.04 3.93 4.04 1x1mA16 TRP 101 H 0.18 0.29 0.16 -0.55 7.97 8.05 1x1mA16 TRP 101 HA 0.00 0.15 0.85 -0.75 4.62 4.87 1x1mA16 TRP 101 HB2 0.00 0.05 -0.15 -0.04 3.23 3.09 1x1mA16 TRP 101 HB3 0.00 0.08 -0.04 -0.04 3.23 3.22 1x1mA16 TRP 101 HD1 0.00 0.11 -0.14 -0.04 7.22 7.15 1x1mA16 TRP 101 HE1 0.00 0.03 -0.97 -0.04 10.20 9.22 1x1mA16 TRP 101 HE3 0.00 0.12 0.10 -0.04 7.59 7.76 1x1mA16 TRP 101 HZ2 0.00 0.42 -0.24 -0.04 7.44 7.58 1x1mA16 TRP 101 HZ3 0.00 0.03 0.02 -0.04 7.13 7.13 1x1mA16 TRP 101 HH2 0.00 0.04 -0.01 -0.04 7.19 7.18 1x1mA16 SER 102 H -1.25 0.14 0.07 -0.55 8.46 6.87 1x1mA16 SER 102 HA -0.53 0.06 0.35 -0.75 4.49 3.62 1x1mA16 SER 102 HB2 -2.24 -0.05 0.10 -0.04 3.95 1.72 1x1mA16 SER 102 HB3 -0.70 0.04 0.01 -0.04 3.93 3.23 1x1mA16 GLY 103 H -2.45 0.03 -0.27 -0.55 8.43 5.19 1x1mA16 GLY 103 HA2 -0.09 0.06 0.27 -0.51 4.01 3.74 1x1mA16 GLY 103 HA3 -0.20 0.16 0.58 -0.51 4.01 4.03 1x1mA16 PRO 104 HA 0.16 0.05 0.41 -0.51 4.44 4.56 1x1mA16 PRO 104 HB2 0.15 0.06 0.12 -0.04 2.28 2.57 1x1mA16 PRO 104 HB3 0.06 0.04 0.08 -0.04 2.02 2.15 1x1mA16 PRO 104 HG2 0.06 0.03 0.07 -0.04 2.03 2.14 1x1mA16 PRO 104 HG3 -0.04 0.06 0.04 -0.04 2.03 2.04 1x1mA16 PRO 104 HD2 -0.52 -0.05 -0.08 -0.04 3.68 2.99 1x1mA16 PRO 104 HD3 -0.15 0.18 -0.02 -0.04 3.65 3.62 1x1mA16 SER 105 H 0.36 0.42 0.32 -0.55 8.46 9.03 1x1mA16 SER 105 HA 0.02 0.08 0.40 -0.75 4.49 4.23 1x1mA16 SER 105 HB2 0.09 -0.04 0.20 -0.04 3.95 4.16 1x1mA16 SER 105 HB3 -0.09 0.12 -0.03 -0.04 3.93 3.89 1x1mA16 SER 106 H 0.08 0.06 0.04 -0.55 8.46 8.10 1x1mA16 SER 106 HA 0.03 -0.01 0.27 -0.75 4.49 4.03 1x1mA16 SER 106 HB2 0.07 -0.04 -0.33 -0.04 3.95 3.61 1x1mA16 SER 106 HB3 0.04 0.16 0.13 -0.04 3.93 4.22 1x1mA16 GLY 107 H -0.01 0.06 -0.27 -0.55 8.43 7.66 1x1mA16 GLY 107 HA2 -0.02 0.08 0.13 -0.51 4.01 3.69 1x1mA16 GLY 107 HA3 -0.05 0.18 0.20 -0.51 4.01 3.83