============================================================================= 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 -6.656 -8.026 -1.856 -99.200 -91.000 TRP6 13 1.020 -8.390 -7.440 -3.345 -99.200 -91.000 HIS 14 0.900 -1.412 -12.460 -4.268 -99.200 -91.000 TYR 40 0.840 -16.119 -12.172 -0.297 -99.200 -91.000 TYR 45 0.840 -10.034 -3.083 3.401 -99.200 -91.000 PHE 49 1.000 -6.250 -0.774 6.121 -99.200 -91.000 TYR 72 0.840 -3.695 0.104 -10.040 -99.200 -91.000 PHE 85 1.000 -13.778 6.811 -7.858 -99.200 -91.000 TYR 86 0.840 -8.067 5.287 -8.305 -99.200 -91.000 HIS 95 0.900 6.137 0.801 -9.313 -99.200 -91.000 TRP 101 1.040 8.591 18.115 5.123 -99.200 -91.000 TRP6 101 1.020 9.016 20.401 5.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1mA17 GLY 1 HA2 0.00 -0.09 0.19 -0.51 4.01 3.60 1x1mA17 GLY 1 HA3 0.00 0.01 0.17 -0.51 4.01 3.68 1x1mA17 SER 2 H 0.01 0.13 0.07 -0.55 8.46 8.11 1x1mA17 SER 2 HA 0.01 0.07 0.31 -0.75 4.49 4.13 1x1mA17 SER 2 HB2 0.01 0.03 0.14 -0.04 3.95 4.10 1x1mA17 SER 2 HB3 0.01 -0.09 0.03 -0.04 3.93 3.84 1x1mA17 SER 3 H 0.01 -0.00 -0.36 -0.55 8.46 7.56 1x1mA17 SER 3 HA 0.00 -0.03 0.22 -0.75 4.49 3.93 1x1mA17 SER 3 HB2 0.00 0.09 -0.16 -0.04 3.95 3.85 1x1mA17 SER 3 HB3 0.00 0.10 0.10 -0.04 3.93 4.10 1x1mA17 GLY 4 H 0.01 -0.05 -0.47 -0.55 8.43 7.37 1x1mA17 GLY 4 HA2 0.01 0.23 0.86 -0.51 4.01 4.59 1x1mA17 GLY 4 HA3 0.01 -0.05 0.28 -0.51 4.01 3.73 1x1mA17 SER 5 H 0.01 0.09 0.09 -0.55 8.46 8.10 1x1mA17 SER 5 HA 0.01 0.07 0.43 -0.75 4.49 4.24 1x1mA17 SER 5 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 1x1mA17 SER 5 HB3 0.01 0.02 -0.05 -0.04 3.93 3.87 1x1mA17 SER 6 H 0.01 0.23 0.16 -0.55 8.46 8.31 1x1mA17 SER 6 HA 0.01 0.04 0.63 -0.75 4.49 4.42 1x1mA17 SER 6 HB2 0.00 0.04 0.01 -0.04 3.95 3.96 1x1mA17 SER 6 HB3 0.00 -0.03 -0.03 -0.04 3.93 3.84 1x1mA17 GLY 7 H 0.01 0.11 0.06 -0.55 8.43 8.06 1x1mA17 GLY 7 HA2 0.00 0.00 0.36 -0.51 4.01 3.86 1x1mA17 GLY 7 HA3 0.00 0.23 0.93 -0.51 4.01 4.66 1x1mA17 MET 8 H 0.00 0.23 0.14 -0.55 8.47 8.30 1x1mA17 MET 8 HA 0.01 0.11 0.64 -0.75 4.52 4.52 1x1mA17 MET 8 HB2 0.01 -0.05 0.06 -0.04 2.15 2.13 1x1mA17 MET 8 HB3 0.01 0.10 -0.30 -0.04 2.03 1.80 1x1mA17 MET 8 HG2 0.01 -0.05 0.06 -0.04 2.63 2.61 1x1mA17 MET 8 HG3 0.02 0.01 -0.16 -0.04 2.56 2.39 1x1mA17 MET 8 HE3 0.03 0.01 -0.06 -0.04 2.10 2.03 1x1mA17 SER 9 H 0.01 0.17 0.10 -0.55 8.46 8.19 1x1mA17 SER 9 HA 0.01 0.26 0.89 -0.75 4.49 4.89 1x1mA17 SER 9 HB2 0.00 -0.03 0.07 -0.04 3.95 3.95 1x1mA17 SER 9 HB3 0.01 0.02 0.18 -0.04 3.93 4.10 1x1mA17 LEU 10 H 0.01 -0.03 -0.24 -0.55 8.37 7.57 1x1mA17 LEU 10 HA 0.01 0.07 0.41 -0.75 4.35 4.09 1x1mA17 LEU 10 HB2 0.02 0.00 0.03 -0.04 1.64 1.66 1x1mA17 LEU 10 HB3 0.03 0.03 0.10 -0.04 1.64 1.76 1x1mA17 LEU 10 HG 0.00 0.04 0.05 -0.04 1.64 1.69 1x1mA17 LEU 10 HD13 -0.02 -0.00 0.06 -0.04 0.93 0.93 1x1mA17 LEU 10 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 1x1mA17 SER 11 H 0.04 0.03 0.15 -0.55 8.46 8.13 1x1mA17 SER 11 HA 0.08 0.12 0.41 -0.75 4.49 4.34 1x1mA17 SER 11 HB2 0.15 -0.12 0.13 -0.04 3.95 4.08 1x1mA17 SER 11 HB3 0.19 0.02 0.02 -0.04 3.93 4.12 1x1mA17 ASP 12 H 0.11 0.17 0.05 -0.55 8.40 8.18 1x1mA17 ASP 12 HA 0.14 0.15 0.83 -0.75 4.63 5.00 1x1mA17 ASP 12 HB2 0.06 0.02 0.03 -0.04 2.71 2.78 1x1mA17 ASP 12 HB3 0.05 0.06 -0.07 -0.04 2.70 2.70 1x1mA17 TRP 13 H 0.34 0.09 -0.07 -0.55 7.97 7.78 1x1mA17 TRP 13 HA 0.09 0.05 0.48 -0.75 4.62 4.48 1x1mA17 TRP 13 HB2 0.06 -0.05 -0.05 -0.04 3.23 3.14 1x1mA17 TRP 13 HB3 0.04 0.02 0.12 -0.04 3.23 3.37 1x1mA17 TRP 13 HD1 -0.03 -0.04 -0.46 -0.04 7.22 6.65 1x1mA17 TRP 13 HE1 -0.08 -0.04 -0.21 -0.04 10.20 9.83 1x1mA17 TRP 13 HE3 0.03 0.05 -0.13 -0.04 7.59 7.51 1x1mA17 TRP 13 HZ2 -0.05 -0.04 -0.22 -0.04 7.44 7.09 1x1mA17 TRP 13 HZ3 -0.00 0.06 0.03 -0.04 7.13 7.18 1x1mA17 TRP 13 HH2 -0.01 0.07 -0.05 -0.04 7.19 7.15 1x1mA17 HIS 14 H -0.17 0.23 0.38 -0.55 8.41 8.30 1x1mA17 HIS 14 HA 0.10 0.24 1.03 -0.75 4.63 5.24 1x1mA17 HIS 14 HB2 -0.00 0.01 0.09 -0.04 3.26 3.32 1x1mA17 HIS 14 HB3 0.01 0.01 -0.12 -0.04 3.20 3.05 1x1mA17 HIS 14 HD2 -0.04 -0.03 -0.15 -0.04 6.97 6.70 1x1mA17 HIS 14 HE1 -0.09 -0.08 0.05 -0.04 7.75 7.59 1x1mA17 LEU 15 H 0.05 0.51 0.35 -0.55 8.37 8.73 1x1mA17 LEU 15 HA -0.27 0.28 0.90 -0.75 4.35 4.50 1x1mA17 LEU 15 HB2 0.08 -0.06 -0.18 -0.04 1.64 1.44 1x1mA17 LEU 15 HB3 0.01 -0.05 -0.07 -0.04 1.64 1.49 1x1mA17 LEU 15 HG -0.04 0.06 0.07 -0.04 1.64 1.68 1x1mA17 LEU 15 HD13 -0.13 -0.01 0.01 -0.04 0.93 0.75 1x1mA17 LEU 15 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.75 1x1mA17 ALA 16 H -0.09 0.40 0.28 -0.55 8.40 8.45 1x1mA17 ALA 16 HA -0.02 0.18 0.90 -0.75 4.34 4.65 1x1mA17 ALA 16 HB3 -0.05 0.06 0.03 -0.04 1.41 1.41 1x1mA17 VAL 17 H -0.03 0.57 0.34 -0.55 8.24 8.57 1x1mA17 VAL 17 HA -0.07 0.12 1.02 -0.75 4.13 4.44 1x1mA17 VAL 17 HB -0.02 0.10 0.13 -0.04 2.12 2.28 1x1mA17 VAL 17 HG13 -0.03 -0.03 -0.17 -0.04 0.97 0.70 1x1mA17 VAL 17 HG23 -0.02 0.00 -0.27 -0.04 0.95 0.62 1x1mA17 LYS 18 H -0.15 0.44 0.29 -0.55 8.42 8.44 1x1mA17 LYS 18 HA -0.05 0.20 0.88 -0.75 4.32 4.59 1x1mA17 LYS 18 HB2 -0.86 0.07 0.00 -0.04 1.87 1.05 1x1mA17 LYS 18 HB3 -0.05 0.05 -0.12 -0.04 1.79 1.63 1x1mA17 LYS 18 HG2 -0.15 -0.07 -0.53 -0.04 1.46 0.67 1x1mA17 LYS 18 HG3 -0.20 -0.03 -0.15 -0.04 1.46 1.04 1x1mA17 LYS 18 HD2 -0.02 0.07 0.05 -0.04 1.69 1.74 1x1mA17 LYS 18 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 1x1mA17 LYS 18 HE2 0.11 -0.08 -0.07 -0.04 2.99 2.91 1x1mA17 LYS 18 HE3 0.08 0.03 -0.06 -0.04 2.99 2.99 1x1mA17 LEU 19 H 0.04 0.33 0.05 -0.55 8.37 8.24 1x1mA17 LEU 19 HA 0.06 0.04 0.83 -0.75 4.35 4.53 1x1mA17 LEU 19 HB2 0.02 0.07 0.07 -0.04 1.64 1.76 1x1mA17 LEU 19 HB3 0.04 0.13 0.23 -0.04 1.64 1.99 1x1mA17 LEU 19 HG 0.03 -0.21 -0.04 -0.04 1.64 1.37 1x1mA17 LEU 19 HD13 0.02 0.03 0.01 -0.04 0.93 0.95 1x1mA17 LEU 19 HD23 0.01 0.03 -0.01 -0.04 0.89 0.89 1x1mA17 ALA 20 H 0.13 0.22 0.27 -0.55 8.40 8.47 1x1mA17 ALA 20 HA 0.01 0.07 0.24 -0.75 4.34 3.91 1x1mA17 ALA 20 HB3 -0.01 0.06 -0.03 -0.04 1.41 1.40 1x1mA17 ASP 21 H 0.03 0.09 -0.20 -0.55 8.40 7.78 1x1mA17 ASP 21 HA 0.00 0.09 0.43 -0.75 4.63 4.40 1x1mA17 ASP 21 HB2 0.01 -0.04 0.11 -0.04 2.71 2.75 1x1mA17 ASP 21 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 1x1mA17 GLN 22 H 0.03 0.14 -0.53 -0.55 8.47 7.56 1x1mA17 GLN 22 HA 0.01 0.22 0.93 -0.75 4.36 4.77 1x1mA17 GLN 22 HB2 0.02 -0.02 0.21 -0.04 2.15 2.32 1x1mA17 GLN 22 HB3 0.01 -0.10 0.13 -0.04 2.02 2.02 1x1mA17 GLN 22 HG2 0.01 0.17 -0.24 -0.04 2.40 2.30 1x1mA17 GLN 22 HG3 0.01 -0.08 -0.19 -0.04 2.39 2.09 1x1mA17 GLN 22 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.86 1x1mA17 GLN 22 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 1x1mA17 PRO 23 HA 0.05 0.09 0.36 -0.51 4.44 4.44 1x1mA17 PRO 23 HB2 0.01 0.00 0.02 -0.04 2.28 2.28 1x1mA17 PRO 23 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 1x1mA17 PRO 23 HG2 0.00 -0.01 -0.01 -0.04 2.03 1.97 1x1mA17 PRO 23 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 1x1mA17 PRO 23 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 1x1mA17 PRO 23 HD3 0.00 0.32 -0.19 -0.04 3.65 3.74 1x1mA17 LEU 24 H 0.01 -0.05 -0.54 -0.55 8.37 7.25 1x1mA17 LEU 24 HA 0.01 0.18 0.75 -0.75 4.35 4.54 1x1mA17 LEU 24 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.57 1x1mA17 LEU 24 HB3 0.01 0.01 0.02 -0.04 1.64 1.63 1x1mA17 LEU 24 HG 0.01 -0.06 -0.10 -0.04 1.64 1.44 1x1mA17 LEU 24 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1x1mA17 LEU 24 HD23 0.00 0.02 -0.05 -0.04 0.89 0.82 1x1mA17 ALA 25 H 0.01 -0.05 -0.14 -0.55 8.40 7.68 1x1mA17 ALA 25 HA 0.01 0.02 0.34 -0.75 4.34 3.95 1x1mA17 ALA 25 HB3 0.01 -0.03 0.09 -0.04 1.41 1.44 1x1mA17 PRO 26 HA 0.00 0.04 0.50 -0.51 4.44 4.48 1x1mA17 PRO 26 HB2 0.00 0.10 0.00 -0.04 2.28 2.34 1x1mA17 PRO 26 HB3 0.00 0.00 0.13 -0.04 2.02 2.11 1x1mA17 PRO 26 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 1x1mA17 PRO 26 HG3 0.00 0.01 0.09 -0.04 2.03 2.10 1x1mA17 PRO 26 HD2 0.00 0.03 0.21 -0.04 3.68 3.89 1x1mA17 PRO 26 HD3 0.00 0.12 0.19 -0.04 3.65 3.92 1x1mA17 LYS 27 H -0.00 0.08 0.20 -0.55 8.42 8.15 1x1mA17 LYS 27 HA -0.01 0.15 0.51 -0.75 4.32 4.21 1x1mA17 LYS 27 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 1x1mA17 LYS 27 HB3 -0.01 -0.05 0.11 -0.04 1.79 1.80 1x1mA17 LYS 27 HG2 -0.01 -0.03 -0.25 -0.04 1.46 1.13 1x1mA17 LYS 27 HG3 -0.04 0.11 -0.01 -0.04 1.46 1.48 1x1mA17 LYS 27 HD2 -0.03 -0.07 -0.09 -0.04 1.69 1.46 1x1mA17 LYS 27 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 1x1mA17 LYS 27 HE2 0.00 0.00 -0.10 -0.04 2.99 2.85 1x1mA17 LYS 27 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.82 1x1mA17 SER 28 H -0.02 0.55 0.38 -0.55 8.46 8.83 1x1mA17 SER 28 HA -0.00 0.17 0.99 -0.75 4.49 4.89 1x1mA17 SER 28 HB2 -0.01 -0.05 0.07 -0.04 3.95 3.92 1x1mA17 SER 28 HB3 -0.00 0.03 -0.06 -0.04 3.93 3.85 1x1mA17 ILE 29 H 0.01 0.17 0.17 -0.55 8.25 8.05 1x1mA17 ILE 29 HA 0.03 0.24 0.96 -0.75 4.18 4.66 1x1mA17 ILE 29 HB 0.03 -0.03 0.11 -0.04 1.89 1.96 1x1mA17 ILE 29 HG12 0.02 -0.02 -0.03 -0.04 1.49 1.43 1x1mA17 ILE 29 HG13 0.05 0.00 -0.03 -0.04 1.21 1.19 1x1mA17 ILE 29 HG23 0.12 0.05 -0.06 -0.04 0.93 0.99 1x1mA17 ILE 29 HD13 0.06 0.02 -0.18 -0.04 0.88 0.73 1x1mA17 LEU 30 H 0.03 0.69 0.33 -0.55 8.37 8.88 1x1mA17 LEU 30 HA 0.01 0.20 0.85 -0.75 4.35 4.66 1x1mA17 LEU 30 HB2 -0.01 0.03 -0.15 -0.04 1.64 1.47 1x1mA17 LEU 30 HB3 0.02 -0.06 -0.05 -0.04 1.64 1.51 1x1mA17 LEU 30 HG -0.02 -0.01 -0.28 -0.04 1.64 1.29 1x1mA17 LEU 30 HD13 -0.04 0.01 -0.20 -0.04 0.93 0.66 1x1mA17 LEU 30 HD23 -0.07 -0.04 -0.21 -0.04 0.89 0.53 1x1mA17 GLN 31 H 0.02 0.21 0.07 -0.55 8.47 8.23 1x1mA17 GLN 31 HA 0.13 0.23 1.00 -0.75 4.36 4.97 1x1mA17 GLN 31 HB2 0.04 -0.03 0.11 -0.04 2.15 2.24 1x1mA17 GLN 31 HB3 0.07 0.06 -0.01 -0.04 2.02 2.10 1x1mA17 GLN 31 HG2 0.08 -0.03 -0.58 -0.04 2.40 1.83 1x1mA17 GLN 31 HG3 0.05 -0.01 -0.11 -0.04 2.39 2.28 1x1mA17 GLN 31 HE21 0.07 -0.03 -0.11 -0.04 6.97 6.86 1x1mA17 GLN 31 HE22 0.05 -0.04 -0.07 -0.04 7.69 7.59 1x1mA17 LEU 32 H 0.11 0.19 0.07 -0.55 8.37 8.19 1x1mA17 LEU 32 HA -0.03 0.08 0.55 -0.75 4.35 4.20 1x1mA17 LEU 32 HB2 -0.25 0.03 0.03 -0.04 1.64 1.42 1x1mA17 LEU 32 HB3 -0.17 -0.09 0.01 -0.04 1.64 1.34 1x1mA17 LEU 32 HG -0.01 0.05 0.08 -0.04 1.64 1.72 1x1mA17 LEU 32 HD13 -0.34 -0.01 -0.14 -0.04 0.93 0.40 1x1mA17 LEU 32 HD23 -0.92 -0.04 -0.08 -0.04 0.89 -0.19 1x1mA17 PRO 33 HA 0.07 0.09 0.38 -0.51 4.44 4.47 1x1mA17 PRO 33 HB2 0.11 0.05 0.12 -0.04 2.28 2.52 1x1mA17 PRO 33 HB3 0.11 0.04 0.13 -0.04 2.02 2.25 1x1mA17 PRO 33 HG2 0.26 0.05 -0.01 -0.04 2.03 2.29 1x1mA17 PRO 33 HG3 0.33 0.03 0.06 -0.04 2.03 2.42 1x1mA17 PRO 33 HD2 0.21 -0.00 0.17 -0.04 3.68 4.02 1x1mA17 PRO 33 HD3 0.12 0.19 0.20 -0.04 3.65 4.12 1x1mA17 GLU 34 H 0.07 0.08 0.10 -0.55 8.60 8.30 1x1mA17 GLU 34 HA 0.08 0.12 0.54 -0.75 4.29 4.28 1x1mA17 GLU 34 HB2 0.06 -0.04 0.11 -0.04 2.09 2.18 1x1mA17 GLU 34 HB3 0.06 0.02 0.05 -0.04 1.99 2.09 1x1mA17 GLU 34 HG2 0.05 -0.06 0.01 -0.04 2.34 2.29 1x1mA17 GLU 34 HG3 0.03 0.06 -0.17 -0.04 2.34 2.21 1x1mA17 THR 35 H 0.05 0.19 0.04 -0.55 8.28 8.01 1x1mA17 THR 35 HA -0.04 0.20 0.57 -0.75 4.39 4.36 1x1mA17 THR 35 HB -0.12 0.16 -0.17 -0.04 4.32 4.15 1x1mA17 THR 35 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 1x1mA17 GLU 36 H -0.09 0.18 0.11 -0.55 8.60 8.26 1x1mA17 GLU 36 HA -0.02 0.09 0.34 -0.75 4.29 3.95 1x1mA17 GLU 36 HB2 -0.03 0.05 0.08 -0.04 2.09 2.15 1x1mA17 GLU 36 HB3 -0.05 0.01 0.13 -0.04 1.99 2.03 1x1mA17 GLU 36 HG2 -0.06 -0.04 -0.03 -0.04 2.34 2.16 1x1mA17 GLU 36 HG3 -0.06 0.05 -0.01 -0.04 2.34 2.27 1x1mA17 LEU 37 H -0.01 -0.12 -0.60 -0.55 8.37 7.09 1x1mA17 LEU 37 HA 0.08 0.23 0.93 -0.75 4.35 4.83 1x1mA17 LEU 37 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 1x1mA17 LEU 37 HB3 0.14 0.03 0.00 -0.04 1.64 1.76 1x1mA17 LEU 37 HG 0.06 0.06 -0.02 -0.04 1.64 1.69 1x1mA17 LEU 37 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.74 1x1mA17 LEU 37 HD23 0.06 0.01 -0.03 -0.04 0.89 0.89 1x1mA17 GLY 38 H 0.07 0.23 0.12 -0.55 8.43 8.30 1x1mA17 GLY 38 HA2 0.15 0.03 0.32 -0.51 4.01 4.00 1x1mA17 GLY 38 HA3 0.40 0.09 0.49 -0.51 4.01 4.48 1x1mA17 GLU 39 H 0.25 0.16 0.12 -0.55 8.60 8.58 1x1mA17 GLU 39 HA -0.03 0.18 0.51 -0.75 4.29 4.19 1x1mA17 GLU 39 HB2 0.27 0.01 -0.00 -0.04 2.09 2.33 1x1mA17 GLU 39 HB3 0.13 0.15 0.03 -0.04 1.99 2.26 1x1mA17 GLU 39 HG2 0.25 -0.19 0.14 -0.04 2.34 2.49 1x1mA17 GLU 39 HG3 0.32 -0.03 -0.19 -0.04 2.34 2.39 1x1mA17 TYR 40 H 0.51 0.04 -0.01 -0.55 8.29 8.29 1x1mA17 TYR 40 HA 0.24 0.04 0.29 -0.75 4.56 4.38 1x1mA17 TYR 40 HB2 0.10 0.06 0.01 -0.04 3.06 3.19 1x1mA17 TYR 40 HB3 0.10 -0.03 0.11 -0.04 2.98 3.11 1x1mA17 TYR 40 HD2 0.06 -0.09 -0.14 -0.04 7.15 6.93 1x1mA17 TYR 40 HE2 0.03 0.03 -0.29 -0.04 6.85 6.58 1x1mA17 SER 41 H -1.20 0.04 -0.65 -0.55 8.46 6.11 1x1mA17 SER 41 HA -0.14 0.14 0.90 -0.75 4.49 4.63 1x1mA17 SER 41 HB2 -0.66 -0.02 -0.16 -0.04 3.95 3.07 1x1mA17 SER 41 HB3 -0.74 0.00 0.02 -0.04 3.93 3.18 1x1mA17 LEU 42 H -0.14 0.16 0.03 -0.55 8.37 7.87 1x1mA17 LEU 42 HA -0.16 0.23 0.66 -0.75 4.35 4.33 1x1mA17 LEU 42 HB2 -0.31 -0.13 0.22 -0.04 1.64 1.37 1x1mA17 LEU 42 HB3 -0.06 -0.18 0.08 -0.04 1.64 1.43 1x1mA17 LEU 42 HG -1.49 0.16 0.02 -0.04 1.64 0.29 1x1mA17 LEU 42 HD13 -1.27 -0.02 -0.02 -0.04 0.93 -0.42 1x1mA17 LEU 42 HD23 -0.25 0.02 -0.05 -0.04 0.89 0.57 1x1mA17 GLY 43 H -0.05 0.12 0.12 -0.55 8.43 8.08 1x1mA17 GLY 43 HA2 0.01 -0.24 0.40 -0.51 4.01 3.67 1x1mA17 GLY 43 HA3 -0.03 0.15 0.33 -0.51 4.01 3.96 1x1mA17 GLY 44 H -0.01 -0.21 -0.08 -0.55 8.43 7.57 1x1mA17 GLY 44 HA2 -0.06 0.08 0.38 -0.51 4.01 3.91 1x1mA17 GLY 44 HA3 -0.14 0.20 0.32 -0.51 4.01 3.88 1x1mA17 TYR 45 H 0.01 -0.08 0.04 -0.55 8.29 7.71 1x1mA17 TYR 45 HA -0.09 0.12 0.44 -0.75 4.56 4.28 1x1mA17 TYR 45 HB2 -0.11 -0.14 0.12 -0.04 3.06 2.90 1x1mA17 TYR 45 HB3 0.03 0.06 -0.10 -0.04 2.98 2.93 1x1mA17 TYR 45 HD2 -0.18 -0.08 0.01 -0.04 7.15 6.86 1x1mA17 TYR 45 HE2 -0.45 0.05 -0.08 -0.04 6.85 6.34 1x1mA17 SER 46 H 0.09 0.15 0.22 -0.55 8.46 8.37 1x1mA17 SER 46 HA 0.06 0.27 0.73 -0.75 4.49 4.80 1x1mA17 SER 46 HB2 0.05 -0.06 0.21 -0.04 3.95 4.10 1x1mA17 SER 46 HB3 0.04 0.03 0.08 -0.04 3.93 4.04 1x1mA17 ILE 47 H 0.07 0.64 0.21 -0.55 8.25 8.62 1x1mA17 ILE 47 HA 0.06 -0.02 0.22 -0.75 4.18 3.68 1x1mA17 ILE 47 HB 0.05 0.05 0.07 -0.04 1.89 2.01 1x1mA17 ILE 47 HG12 0.11 0.08 -0.26 -0.04 1.49 1.38 1x1mA17 ILE 47 HG13 0.13 0.02 -0.11 -0.04 1.21 1.20 1x1mA17 ILE 47 HG23 0.01 -0.04 -0.24 -0.04 0.93 0.62 1x1mA17 ILE 47 HD13 0.04 -0.02 -0.16 -0.04 0.88 0.70 1x1mA17 SER 48 H 0.06 0.14 -0.28 -0.55 8.46 7.83 1x1mA17 SER 48 HA 0.04 0.06 0.30 -0.75 4.49 4.13 1x1mA17 SER 48 HB2 0.05 0.05 0.03 -0.04 3.95 4.04 1x1mA17 SER 48 HB3 0.04 0.02 0.15 -0.04 3.93 4.10 1x1mA17 PHE 49 H 0.22 0.29 -0.18 -0.55 8.34 8.12 1x1mA17 PHE 49 HA 0.02 0.04 0.35 -0.75 4.62 4.28 1x1mA17 PHE 49 HB2 0.09 -0.03 0.15 -0.04 3.15 3.31 1x1mA17 PHE 49 HB3 0.08 -0.02 0.10 -0.04 3.06 3.19 1x1mA17 PHE 49 HD2 -0.02 -0.03 -0.01 -0.04 7.28 7.18 1x1mA17 PHE 49 HE2 -0.11 0.03 -0.02 -0.04 7.38 7.24 1x1mA17 PHE 49 HZ 0.02 0.05 0.00 -0.04 7.32 7.35 1x1mA17 LEU 50 H 0.08 0.23 -0.13 -0.55 8.37 8.00 1x1mA17 LEU 50 HA -0.33 -0.02 0.35 -0.75 4.35 3.60 1x1mA17 LEU 50 HB2 -0.02 0.17 0.11 -0.04 1.64 1.86 1x1mA17 LEU 50 HB3 -0.07 -0.01 -0.09 -0.04 1.64 1.44 1x1mA17 LEU 50 HG -0.05 -0.04 -0.05 -0.04 1.64 1.45 1x1mA17 LEU 50 HD13 -0.00 -0.00 -0.11 -0.04 0.93 0.78 1x1mA17 LEU 50 HD23 -0.10 0.00 -0.07 -0.04 0.89 0.68 1x1mA17 LYS 51 H -0.03 0.54 -0.16 -0.55 8.42 8.21 1x1mA17 LYS 51 HA -0.03 -0.07 0.24 -0.75 4.32 3.70 1x1mA17 LYS 51 HB2 0.00 0.25 0.09 -0.04 1.87 2.16 1x1mA17 LYS 51 HB3 -0.01 0.11 0.01 -0.04 1.79 1.86 1x1mA17 LYS 51 HG2 -0.00 -0.06 -0.06 -0.04 1.46 1.29 1x1mA17 LYS 51 HG3 -0.00 -0.03 -0.07 -0.04 1.46 1.32 1x1mA17 LYS 51 HD2 0.01 -0.10 -0.11 -0.04 1.69 1.46 1x1mA17 LYS 51 HD3 0.01 0.16 0.04 -0.04 1.68 1.84 1x1mA17 LYS 51 HE2 0.01 -0.18 0.17 -0.04 2.99 2.95 1x1mA17 LYS 51 HE3 0.00 0.00 0.06 -0.04 2.99 3.02 1x1mA17 GLN 52 H -0.11 0.50 -0.88 -0.55 8.47 7.43 1x1mA17 GLN 52 HA -0.05 0.03 0.68 -0.75 4.36 4.27 1x1mA17 GLN 52 HB2 -0.15 0.11 0.18 -0.04 2.15 2.25 1x1mA17 GLN 52 HB3 -0.03 -0.07 0.03 -0.04 2.02 1.91 1x1mA17 GLN 52 HG2 0.00 -0.06 -0.12 -0.04 2.40 2.19 1x1mA17 GLN 52 HG3 0.03 0.19 0.03 -0.04 2.39 2.60 1x1mA17 GLN 52 HE21 0.06 -0.00 -0.13 -0.04 6.97 6.86 1x1mA17 GLN 52 HE22 0.06 -0.03 -0.06 -0.04 7.69 7.63 1x1mA17 LEU 53 H -0.34 0.38 0.20 -0.55 8.37 8.07 1x1mA17 LEU 53 HA -0.18 0.05 0.36 -0.75 4.35 3.83 1x1mA17 LEU 53 HB2 -0.31 0.00 0.17 -0.04 1.64 1.45 1x1mA17 LEU 53 HB3 -0.19 -0.01 -0.07 -0.04 1.64 1.32 1x1mA17 LEU 53 HG -0.46 0.02 0.02 -0.04 1.64 1.18 1x1mA17 LEU 53 HD13 -1.77 0.03 -0.17 -0.04 0.93 -1.02 1x1mA17 LEU 53 HD23 -0.24 -0.00 -0.06 -0.04 0.89 0.55 1x1mA17 ILE 54 H -0.12 0.54 -0.18 -0.55 8.25 7.95 1x1mA17 ILE 54 HA -0.05 0.06 0.32 -0.75 4.18 3.76 1x1mA17 ILE 54 HB -0.05 0.05 -0.07 -0.04 1.89 1.79 1x1mA17 ILE 54 HG12 -0.03 -0.00 -0.14 -0.04 1.49 1.28 1x1mA17 ILE 54 HG13 -0.05 -0.01 -0.13 -0.04 1.21 0.99 1x1mA17 ILE 54 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.63 1x1mA17 ILE 54 HD13 -0.07 -0.00 -0.22 -0.04 0.88 0.55 1x1mA17 ALA 55 H -0.04 0.32 -0.29 -0.55 8.40 7.84 1x1mA17 ALA 55 HA -0.01 -0.03 0.18 -0.75 4.34 3.72 1x1mA17 ALA 55 HB3 -0.01 0.11 -0.03 -0.04 1.41 1.44 1x1mA17 GLY 56 H -0.04 0.45 -0.63 -0.55 8.43 7.66 1x1mA17 GLY 56 HA2 -0.01 0.06 0.43 -0.51 4.01 3.97 1x1mA17 GLY 56 HA3 -0.03 0.04 0.26 -0.51 4.01 3.78 1x1mA17 LYS 57 H -0.03 0.43 -0.18 -0.55 8.42 8.09 1x1mA17 LYS 57 HA -0.01 0.10 0.65 -0.75 4.32 4.31 1x1mA17 LYS 57 HB2 -0.02 0.07 0.16 -0.04 1.87 2.03 1x1mA17 LYS 57 HB3 -0.01 -0.05 -0.00 -0.04 1.79 1.69 1x1mA17 LYS 57 HG2 -0.02 0.04 -0.00 -0.04 1.46 1.43 1x1mA17 LYS 57 HG3 -0.02 -0.08 -0.00 -0.04 1.46 1.31 1x1mA17 LYS 57 HD2 -0.00 0.01 0.05 -0.04 1.69 1.70 1x1mA17 LYS 57 HD3 -0.01 0.02 0.09 -0.04 1.68 1.74 1x1mA17 LYS 57 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 1x1mA17 LYS 57 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1x1mA17 LEU 58 H -0.01 0.51 -0.19 -0.55 8.37 8.13 1x1mA17 LEU 58 HA -0.00 0.17 0.78 -0.75 4.35 4.54 1x1mA17 LEU 58 HB2 -0.00 0.04 -0.00 -0.04 1.64 1.63 1x1mA17 LEU 58 HB3 0.00 -0.10 0.14 -0.04 1.64 1.63 1x1mA17 LEU 58 HG -0.01 0.18 -0.14 -0.04 1.64 1.62 1x1mA17 LEU 58 HD13 -0.00 -0.03 -0.17 -0.04 0.93 0.69 1x1mA17 LEU 58 HD23 -0.01 0.01 -0.21 -0.04 0.89 0.64 1x1mA17 GLN 59 H -0.00 0.24 -0.69 -0.55 8.47 7.47 1x1mA17 GLN 59 HA 0.00 0.34 0.34 -0.75 4.36 4.29 1x1mA17 GLN 59 HB2 -0.00 -0.01 -0.00 -0.04 2.15 2.10 1x1mA17 GLN 59 HB3 0.00 -0.04 0.02 -0.04 2.02 1.96 1x1mA17 GLN 59 HG2 -0.00 0.16 0.16 -0.04 2.40 2.68 1x1mA17 GLN 59 HG3 -0.00 -0.00 0.11 -0.04 2.39 2.46 1x1mA17 GLN 59 HE21 0.00 0.12 -0.15 -0.04 6.97 6.89 1x1mA17 GLN 59 HE22 0.01 0.05 -0.03 -0.04 7.69 7.68 1x1mA17 GLU 60 H 0.00 -0.01 -0.87 -0.55 8.60 7.17 1x1mA17 GLU 60 HA 0.00 0.07 0.35 -0.75 4.29 3.95 1x1mA17 GLU 60 HB2 0.00 -0.01 0.00 -0.04 2.09 2.04 1x1mA17 GLU 60 HB3 0.00 0.01 0.03 -0.04 1.99 1.99 1x1mA17 GLU 60 HG2 0.00 -0.02 0.00 -0.04 2.34 2.28 1x1mA17 GLU 60 HG3 0.00 0.00 -0.08 -0.04 2.34 2.22 1x1mA17 SER 61 H 0.00 0.35 -0.13 -0.55 8.46 8.14 1x1mA17 SER 61 HA 0.00 0.20 0.89 -0.75 4.49 4.82 1x1mA17 SER 61 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 1x1mA17 SER 61 HB3 0.01 -0.05 -0.06 -0.04 3.93 3.79 1x1mA17 VAL 62 H 0.01 0.44 0.15 -0.55 8.24 8.29 1x1mA17 VAL 62 HA 0.01 0.04 0.46 -0.75 4.13 3.89 1x1mA17 VAL 62 HB 0.00 0.11 -0.12 -0.04 2.12 2.07 1x1mA17 VAL 62 HG13 0.01 -0.02 -0.32 -0.04 0.97 0.60 1x1mA17 VAL 62 HG23 0.01 -0.03 -0.07 -0.04 0.95 0.82 1x1mA17 PRO 63 HA 0.01 0.15 0.41 -0.51 4.44 4.50 1x1mA17 PRO 63 HB2 0.03 -0.03 0.01 -0.04 2.28 2.25 1x1mA17 PRO 63 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 1x1mA17 PRO 63 HG2 0.04 -0.13 0.16 -0.04 2.03 2.05 1x1mA17 PRO 63 HG3 0.03 0.09 0.13 -0.04 2.03 2.24 1x1mA17 PRO 63 HD2 0.02 -0.00 0.21 -0.04 3.68 3.87 1x1mA17 PRO 63 HD3 0.02 0.34 0.31 -0.04 3.65 4.27 1x1mA17 ASP 64 H 0.03 0.20 0.02 -0.55 8.40 8.10 1x1mA17 ASP 64 HA 0.02 0.28 0.58 -0.75 4.63 4.75 1x1mA17 ASP 64 HB2 0.04 -0.02 -0.06 -0.04 2.71 2.63 1x1mA17 ASP 64 HB3 0.03 -0.24 0.03 -0.04 2.70 2.48 1x1mA17 PRO 65 HA 0.00 0.13 0.40 -0.51 4.44 4.46 1x1mA17 PRO 65 HB2 -0.00 0.01 -0.12 -0.04 2.28 2.13 1x1mA17 PRO 65 HB3 -0.01 0.11 0.17 -0.04 2.02 2.25 1x1mA17 PRO 65 HG2 0.01 -0.01 0.01 -0.04 2.03 2.00 1x1mA17 PRO 65 HG3 0.00 0.08 0.05 -0.04 2.03 2.12 1x1mA17 PRO 65 HD2 0.01 0.08 0.20 -0.04 3.68 3.94 1x1mA17 PRO 65 HD3 0.01 0.25 0.08 -0.04 3.65 3.95 1x1mA17 GLU 66 H 0.02 0.05 -0.35 -0.55 8.60 7.77 1x1mA17 GLU 66 HA 0.01 0.20 0.68 -0.75 4.29 4.43 1x1mA17 GLU 66 HB2 0.02 0.00 -0.01 -0.04 2.09 2.06 1x1mA17 GLU 66 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 1x1mA17 GLU 66 HG2 0.01 0.02 -0.11 -0.04 2.34 2.22 1x1mA17 GLU 66 HG3 0.01 0.00 -0.01 -0.04 2.34 2.31 1x1mA17 LEU 67 H 0.04 0.05 -0.24 -0.55 8.37 7.67 1x1mA17 LEU 67 HA 0.06 0.13 0.58 -0.75 4.35 4.37 1x1mA17 LEU 67 HB2 0.07 0.03 0.10 -0.04 1.64 1.80 1x1mA17 LEU 67 HB3 0.13 0.03 0.17 -0.04 1.64 1.94 1x1mA17 LEU 67 HG 0.06 -0.13 -0.01 -0.04 1.64 1.52 1x1mA17 LEU 67 HD13 0.10 0.02 -0.02 -0.04 0.93 0.99 1x1mA17 LEU 67 HD23 0.12 0.00 -0.10 -0.04 0.89 0.87 1x1mA17 ILE 68 H 0.03 0.17 -0.86 -0.55 8.25 7.04 1x1mA17 ILE 68 HA 0.03 0.04 0.89 -0.75 4.18 4.40 1x1mA17 ILE 68 HB 0.02 -0.03 -0.00 -0.04 1.89 1.84 1x1mA17 ILE 68 HG12 0.01 -0.02 -0.11 -0.04 1.49 1.33 1x1mA17 ILE 68 HG13 0.02 -0.10 -0.08 -0.04 1.21 1.01 1x1mA17 ILE 68 HG23 0.03 -0.00 -0.24 -0.04 0.93 0.67 1x1mA17 ILE 68 HD13 0.00 0.02 -0.21 -0.04 0.88 0.65 1x1mA17 ASP 69 H 0.02 0.55 0.28 -0.55 8.40 8.70 1x1mA17 ASP 69 HA 0.01 0.20 0.92 -0.75 4.63 5.01 1x1mA17 ASP 69 HB2 0.02 0.06 0.02 -0.04 2.71 2.76 1x1mA17 ASP 69 HB3 0.02 -0.05 0.10 -0.04 2.70 2.73 1x1mA17 LEU 70 H 0.01 0.19 0.23 -0.55 8.37 8.26 1x1mA17 LEU 70 HA 0.02 0.26 1.08 -0.75 4.35 4.96 1x1mA17 LEU 70 HB2 -0.00 0.02 -0.02 -0.04 1.64 1.60 1x1mA17 LEU 70 HB3 -0.01 -0.01 0.11 -0.04 1.64 1.69 1x1mA17 LEU 70 HG 0.01 -0.00 -0.18 -0.04 1.64 1.42 1x1mA17 LEU 70 HD13 0.01 0.03 -0.02 -0.04 0.93 0.91 1x1mA17 LEU 70 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.70 1x1mA17 ILE 71 H 0.05 0.57 0.34 -0.55 8.25 8.66 1x1mA17 ILE 71 HA 0.02 0.16 0.86 -0.75 4.18 4.47 1x1mA17 ILE 71 HB 0.08 -0.02 0.01 -0.04 1.89 1.91 1x1mA17 ILE 71 HG12 0.03 -0.07 -0.54 -0.04 1.49 0.87 1x1mA17 ILE 71 HG13 0.02 0.02 -0.23 -0.04 1.21 0.98 1x1mA17 ILE 71 HG23 0.01 -0.02 -0.31 -0.04 0.93 0.57 1x1mA17 ILE 71 HD13 0.02 0.01 -0.19 -0.04 0.88 0.67 1x1mA17 TYR 72 H 0.04 0.84 0.21 -0.55 8.29 8.83 1x1mA17 TYR 72 HA -0.01 0.15 0.94 -0.75 4.56 4.88 1x1mA17 TYR 72 HB2 -0.08 -0.00 -0.11 -0.04 3.06 2.82 1x1mA17 TYR 72 HB3 -0.21 0.07 0.00 -0.04 2.98 2.80 1x1mA17 TYR 72 HD2 -0.08 0.06 -0.11 -0.04 7.15 6.99 1x1mA17 TYR 72 HE2 0.02 0.04 -0.03 -0.04 6.85 6.83 1x1mA17 CYS 73 H -0.79 0.24 0.19 -0.55 8.50 7.59 1x1mA17 CYS 73 HA -0.38 0.06 0.35 -0.75 4.58 3.85 1x1mA17 CYS 73 HB2 -0.19 0.06 -0.35 -0.04 2.97 2.45 1x1mA17 CYS 73 HB3 -0.11 0.05 0.23 -0.04 2.97 3.09 1x1mA17 GLY 74 H -0.10 -0.03 -0.57 -0.55 8.43 7.18 1x1mA17 GLY 74 HA2 -0.04 -0.03 0.17 -0.51 4.01 3.60 1x1mA17 GLY 74 HA3 -0.04 0.11 0.44 -0.51 4.01 4.01 1x1mA17 ARG 75 H -0.02 0.38 -0.22 -0.55 8.46 8.04 1x1mA17 ARG 75 HA 0.02 0.05 0.70 -0.75 4.34 4.36 1x1mA17 ARG 75 HB2 0.07 -0.02 0.05 -0.04 1.90 1.96 1x1mA17 ARG 75 HB3 0.04 0.09 -0.19 -0.04 1.80 1.71 1x1mA17 ARG 75 HG2 0.04 0.11 -0.05 -0.04 1.67 1.73 1x1mA17 ARG 75 HG3 0.02 -0.08 -0.02 -0.04 1.67 1.54 1x1mA17 ARG 75 HD2 0.28 -0.03 -0.04 -0.04 3.22 3.39 1x1mA17 ARG 75 HD3 0.15 0.00 -0.03 -0.04 3.22 3.30 1x1mA17 LYS 76 H 0.02 0.12 0.13 -0.55 8.42 8.15 1x1mA17 LYS 76 HA 0.01 0.17 0.65 -0.75 4.32 4.39 1x1mA17 LYS 76 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 1x1mA17 LYS 76 HB3 0.03 -0.03 0.02 -0.04 1.79 1.77 1x1mA17 LYS 76 HG2 0.01 0.28 0.19 -0.04 1.46 1.90 1x1mA17 LYS 76 HG3 0.02 -0.02 0.00 -0.04 1.46 1.42 1x1mA17 LYS 76 HD2 0.03 -0.07 -0.57 -0.04 1.69 1.03 1x1mA17 LYS 76 HD3 0.01 0.07 -0.02 -0.04 1.68 1.70 1x1mA17 LYS 76 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1x1mA17 LYS 76 HE3 0.03 -0.03 -0.13 -0.04 2.99 2.81 1x1mA17 LEU 77 H -0.02 0.49 0.28 -0.55 8.37 8.58 1x1mA17 LEU 77 HA -0.01 0.15 0.96 -0.75 4.35 4.69 1x1mA17 LEU 77 HB2 -0.06 -0.05 0.06 -0.04 1.64 1.54 1x1mA17 LEU 77 HB3 -0.15 -0.01 0.00 -0.04 1.64 1.45 1x1mA17 LEU 77 HG -0.11 -0.02 -0.14 -0.04 1.64 1.33 1x1mA17 LEU 77 HD13 -0.16 -0.02 -0.14 -0.04 0.93 0.56 1x1mA17 LEU 77 HD23 -0.85 0.06 -0.10 -0.04 0.89 -0.04 1x1mA17 LYS 78 H 0.16 0.17 0.14 -0.55 8.42 8.33 1x1mA17 LYS 78 HA 0.02 0.19 0.57 -0.75 4.32 4.35 1x1mA17 LYS 78 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 1x1mA17 LYS 78 HB3 -0.02 -0.18 0.10 -0.04 1.79 1.65 1x1mA17 LYS 78 HG2 0.03 0.05 -0.04 -0.04 1.46 1.46 1x1mA17 LYS 78 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 1x1mA17 LYS 78 HD2 0.01 -0.05 0.10 -0.04 1.69 1.71 1x1mA17 LYS 78 HD3 0.01 0.08 0.01 -0.04 1.68 1.73 1x1mA17 LYS 78 HE2 -0.01 0.06 0.02 -0.04 2.99 3.02 1x1mA17 LYS 78 HE3 -0.02 -0.12 0.05 -0.04 2.99 2.86 1x1mA17 ASP 79 H 0.00 0.25 0.19 -0.55 8.40 8.29 1x1mA17 ASP 79 HA 0.02 -0.02 0.56 -0.75 4.63 4.44 1x1mA17 ASP 79 HB2 0.01 0.02 0.17 -0.04 2.71 2.87 1x1mA17 ASP 79 HB3 0.02 0.07 0.13 -0.04 2.70 2.87 1x1mA17 ASP 80 H -0.03 -0.03 -0.44 -0.55 8.40 7.35 1x1mA17 ASP 80 HA -0.05 0.21 0.72 -0.75 4.63 4.76 1x1mA17 ASP 80 HB2 -0.08 -0.06 0.04 -0.04 2.71 2.57 1x1mA17 ASP 80 HB3 -0.11 0.05 0.04 -0.04 2.70 2.64 1x1mA17 GLN 81 H -0.07 0.12 -0.28 -0.55 8.47 7.69 1x1mA17 GLN 81 HA -0.40 0.22 0.78 -0.75 4.36 4.20 1x1mA17 GLN 81 HB2 0.04 0.05 0.08 -0.04 2.15 2.28 1x1mA17 GLN 81 HB3 -0.24 0.02 0.10 -0.04 2.02 1.87 1x1mA17 GLN 81 HG2 -0.60 0.03 0.00 -0.04 2.40 1.79 1x1mA17 GLN 81 HG3 -2.26 0.04 0.00 -0.04 2.39 0.13 1x1mA17 GLN 81 HE21 -1.43 0.00 -0.06 -0.04 6.97 5.44 1x1mA17 GLN 81 HE22 -0.41 0.03 -0.20 -0.04 7.69 7.07 1x1mA17 THR 82 H 0.02 0.11 0.13 -0.55 8.28 8.00 1x1mA17 THR 82 HA 0.09 0.28 0.94 -0.75 4.39 4.95 1x1mA17 THR 82 HB 0.07 -0.23 -0.01 -0.04 4.32 4.11 1x1mA17 THR 82 HG23 0.02 0.08 -0.53 -0.04 1.22 0.74 1x1mA17 LEU 83 H 0.10 0.29 0.15 -0.55 8.37 8.36 1x1mA17 LEU 83 HA 0.12 0.14 0.42 -0.75 4.35 4.27 1x1mA17 LEU 83 HB2 0.06 -0.25 0.22 -0.04 1.64 1.63 1x1mA17 LEU 83 HB3 0.14 0.18 0.03 -0.04 1.64 1.94 1x1mA17 LEU 83 HG -0.07 -0.02 0.03 -0.04 1.64 1.55 1x1mA17 LEU 83 HD13 0.18 0.03 -0.07 -0.04 0.93 1.03 1x1mA17 LEU 83 HD23 0.09 0.04 -0.08 -0.04 0.89 0.90 1x1mA17 ASP 84 H 0.08 -0.01 0.00 -0.55 8.40 7.93 1x1mA17 ASP 84 HA 0.08 0.17 0.41 -0.75 4.63 4.54 1x1mA17 ASP 84 HB2 0.04 -0.03 0.14 -0.04 2.71 2.82 1x1mA17 ASP 84 HB3 0.05 -0.07 0.07 -0.04 2.70 2.72 1x1mA17 PHE 85 H 0.17 -0.03 -0.22 -0.55 8.34 7.71 1x1mA17 PHE 85 HA -0.07 0.09 0.29 -0.75 4.62 4.17 1x1mA17 PHE 85 HB2 -0.07 -0.10 0.12 -0.04 3.15 3.05 1x1mA17 PHE 85 HB3 -0.20 0.07 0.07 -0.04 3.06 2.96 1x1mA17 PHE 85 HD2 -0.38 0.03 -0.13 -0.04 7.28 6.76 1x1mA17 PHE 85 HE2 -0.15 0.03 -0.01 -0.04 7.38 7.20 1x1mA17 PHE 85 HZ -0.09 0.02 -0.01 -0.04 7.32 7.20 1x1mA17 TYR 86 H 0.27 0.17 -0.47 -0.55 8.29 7.71 1x1mA17 TYR 86 HA 0.17 0.14 0.67 -0.75 4.56 4.79 1x1mA17 TYR 86 HB2 0.03 0.01 0.10 -0.04 3.06 3.17 1x1mA17 TYR 86 HB3 0.07 -0.01 -0.01 -0.04 2.98 2.98 1x1mA17 TYR 86 HD2 0.12 0.09 -0.00 -0.04 7.15 7.32 1x1mA17 TYR 86 HE2 0.05 -0.02 0.00 -0.04 6.85 6.84 1x1mA17 GLY 87 H 0.16 0.26 0.05 -0.55 8.43 8.35 1x1mA17 GLY 87 HA2 0.10 -0.08 0.37 -0.51 4.01 3.89 1x1mA17 GLY 87 HA3 0.10 0.09 0.60 -0.51 4.01 4.29 1x1mA17 ILE 88 H 0.08 0.23 0.03 -0.55 8.25 8.04 1x1mA17 ILE 88 HA -0.10 0.02 0.33 -0.75 4.18 3.68 1x1mA17 ILE 88 HB 0.04 -0.12 0.08 -0.04 1.89 1.85 1x1mA17 ILE 88 HG12 -1.18 0.01 -0.02 -0.04 1.49 0.25 1x1mA17 ILE 88 HG13 -0.43 0.03 -0.03 -0.04 1.21 0.74 1x1mA17 ILE 88 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.71 1x1mA17 ILE 88 HD13 -0.18 -0.01 -0.06 -0.04 0.88 0.59 1x1mA17 GLN 89 H 0.02 0.08 0.21 -0.55 8.47 8.24 1x1mA17 GLN 89 HA -0.09 0.27 0.91 -0.75 4.36 4.69 1x1mA17 GLN 89 HB2 -0.03 -0.06 0.09 -0.04 2.15 2.11 1x1mA17 GLN 89 HB3 -0.11 0.00 0.10 -0.04 2.02 1.97 1x1mA17 GLN 89 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.37 1x1mA17 GLN 89 HG3 0.02 0.12 -0.08 -0.04 2.39 2.40 1x1mA17 GLN 89 HE21 0.06 -0.04 0.04 -0.04 6.97 6.99 1x1mA17 GLN 89 HE22 0.11 -0.05 0.03 -0.04 7.69 7.73 1x1mA17 PRO 90 HA -1.22 0.10 0.43 -0.51 4.44 3.24 1x1mA17 PRO 90 HB2 -0.70 0.06 0.18 -0.04 2.28 1.78 1x1mA17 PRO 90 HB3 -1.99 -0.03 0.14 -0.04 2.02 0.11 1x1mA17 PRO 90 HG2 -0.34 0.06 0.03 -0.04 2.03 1.73 1x1mA17 PRO 90 HG3 -0.43 0.05 0.09 -0.04 2.03 1.70 1x1mA17 PRO 90 HD2 -0.26 0.10 0.23 -0.04 3.68 3.71 1x1mA17 PRO 90 HD3 -0.54 0.17 0.22 -0.04 3.65 3.46 1x1mA17 GLY 91 H -0.28 -0.06 -0.81 -0.55 8.43 6.74 1x1mA17 GLY 91 HA2 -0.30 0.28 0.91 -0.51 4.01 4.39 1x1mA17 GLY 91 HA3 -0.16 -0.03 0.31 -0.51 4.01 3.63 1x1mA17 SER 92 H -0.17 0.30 -0.05 -0.55 8.46 8.00 1x1mA17 SER 92 HA -0.01 0.21 0.88 -0.75 4.49 4.82 1x1mA17 SER 92 HB2 0.25 -0.04 0.20 -0.04 3.95 4.32 1x1mA17 SER 92 HB3 0.10 -0.05 0.10 -0.04 3.93 4.04 1x1mA17 THR 93 H 0.04 0.17 0.21 -0.55 8.28 8.16 1x1mA17 THR 93 HA -0.04 0.21 0.97 -0.75 4.39 4.78 1x1mA17 THR 93 HB -0.05 -0.04 0.03 -0.04 4.32 4.22 1x1mA17 THR 93 HG23 -0.18 0.01 -0.26 -0.04 1.22 0.75 1x1mA17 VAL 94 H -0.06 0.53 0.26 -0.55 8.24 8.42 1x1mA17 VAL 94 HA 0.07 0.18 1.09 -0.75 4.13 4.71 1x1mA17 VAL 94 HB 0.05 0.05 0.15 -0.04 2.12 2.32 1x1mA17 VAL 94 HG13 0.10 -0.04 -0.20 -0.04 0.97 0.79 1x1mA17 VAL 94 HG23 -0.02 -0.02 -0.02 -0.04 0.95 0.85 1x1mA17 HIS 95 H 0.10 0.57 0.39 -0.55 8.41 8.92 1x1mA17 HIS 95 HA 0.00 0.43 1.10 -0.75 4.63 5.41 1x1mA17 HIS 95 HB2 -0.00 -0.04 0.04 -0.04 3.26 3.22 1x1mA17 HIS 95 HB3 -0.00 -0.03 -0.05 -0.04 3.20 3.08 1x1mA17 HIS 95 HD2 -0.00 -0.06 -0.47 -0.04 6.97 6.39 1x1mA17 HIS 95 HE1 -0.02 0.01 -0.14 -0.04 7.75 7.56 1x1mA17 VAL 96 H 0.10 0.36 0.40 -0.55 8.24 8.55 1x1mA17 VAL 96 HA 0.04 0.27 1.05 -0.75 4.13 4.74 1x1mA17 VAL 96 HB 0.03 -0.05 0.17 -0.04 2.12 2.23 1x1mA17 VAL 96 HG13 0.02 0.01 -0.20 -0.04 0.97 0.76 1x1mA17 VAL 96 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 1x1mA17 LEU 97 H 0.03 0.59 0.22 -0.55 8.37 8.66 1x1mA17 LEU 97 HA 0.03 0.11 0.98 -0.75 4.35 4.70 1x1mA17 LEU 97 HB2 0.02 -0.05 -0.17 -0.04 1.64 1.41 1x1mA17 LEU 97 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.58 1x1mA17 LEU 97 HG 0.01 -0.03 -0.11 -0.04 1.64 1.47 1x1mA17 LEU 97 HD13 0.02 -0.04 -0.25 -0.04 0.93 0.61 1x1mA17 LEU 97 HD23 0.00 0.00 -0.05 -0.04 0.89 0.81 1x1mA17 ARG 98 H 0.02 0.12 0.13 -0.55 8.46 8.17 1x1mA17 ARG 98 HA 0.03 0.05 0.65 -0.75 4.34 4.32 1x1mA17 ARG 98 HB2 0.02 -0.03 0.12 -0.04 1.90 1.97 1x1mA17 ARG 98 HB3 0.03 0.17 0.12 -0.04 1.80 2.08 1x1mA17 ARG 98 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 1x1mA17 ARG 98 HG3 0.02 -0.10 0.04 -0.04 1.67 1.60 1x1mA17 ARG 98 HD2 0.02 0.09 0.05 -0.04 3.22 3.33 1x1mA17 ARG 98 HD3 0.02 0.04 -0.03 -0.04 3.22 3.20 1x1mA17 LYS 99 H 0.06 0.47 0.33 -0.55 8.42 8.72 1x1mA17 LYS 99 HA 0.05 0.03 0.42 -0.75 4.32 4.07 1x1mA17 LYS 99 HB2 0.10 0.12 0.03 -0.04 1.87 2.09 1x1mA17 LYS 99 HB3 0.09 -0.06 -0.05 -0.04 1.79 1.73 1x1mA17 LYS 99 HG2 0.04 -0.05 -0.12 -0.04 1.46 1.29 1x1mA17 LYS 99 HG3 0.04 -0.04 -0.32 -0.04 1.46 1.11 1x1mA17 LYS 99 HD2 0.04 -0.03 -0.08 -0.04 1.69 1.58 1x1mA17 LYS 99 HD3 0.02 -0.07 -0.06 -0.04 1.68 1.53 1x1mA17 LYS 99 HE2 0.01 -0.12 -0.13 -0.04 2.99 2.72 1x1mA17 LYS 99 HE3 0.02 0.25 -0.16 -0.04 2.99 3.05 1x1mA17 SER 100 H 0.08 0.11 0.07 -0.55 8.46 8.17 1x1mA17 SER 100 HA 0.07 0.21 0.76 -0.75 4.49 4.77 1x1mA17 SER 100 HB2 0.05 0.03 0.06 -0.04 3.95 4.05 1x1mA17 SER 100 HB3 0.07 -0.04 0.22 -0.04 3.93 4.14 1x1mA17 TRP 101 H 0.15 0.47 -0.03 -0.55 7.97 8.02 1x1mA17 TRP 101 HA 0.00 0.08 0.70 -0.75 4.62 4.65 1x1mA17 TRP 101 HB2 0.00 0.06 -0.08 -0.04 3.23 3.17 1x1mA17 TRP 101 HB3 0.00 0.03 -0.16 -0.04 3.23 3.05 1x1mA17 TRP 101 HD1 0.00 0.07 -0.11 -0.04 7.22 7.14 1x1mA17 TRP 101 HE1 0.00 0.06 0.02 -0.04 10.20 10.24 1x1mA17 TRP 101 HE3 0.00 0.08 0.12 -0.04 7.59 7.75 1x1mA17 TRP 101 HZ2 0.00 0.04 0.02 -0.04 7.44 7.47 1x1mA17 TRP 101 HZ3 0.00 0.04 0.04 -0.04 7.13 7.17 1x1mA17 TRP 101 HH2 0.00 0.03 0.02 -0.04 7.19 7.20 1x1mA17 SER 102 H -0.67 0.11 0.08 -0.55 8.46 7.43 1x1mA17 SER 102 HA -0.50 0.06 0.33 -0.75 4.49 3.62 1x1mA17 SER 102 HB2 -2.15 -0.14 0.12 -0.04 3.95 1.74 1x1mA17 SER 102 HB3 -0.67 0.07 -0.04 -0.04 3.93 3.25 1x1mA17 GLY 103 H -2.48 -0.05 -0.13 -0.55 8.43 5.22 1x1mA17 GLY 103 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.77 1x1mA17 GLY 103 HA3 -0.23 0.22 0.69 -0.51 4.01 4.17 1x1mA17 PRO 104 HA -0.05 0.09 0.37 -0.51 4.44 4.34 1x1mA17 PRO 104 HB2 0.07 0.05 0.00 -0.04 2.28 2.36 1x1mA17 PRO 104 HB3 0.06 0.01 0.08 -0.04 2.02 2.14 1x1mA17 PRO 104 HG2 0.19 0.05 -0.06 -0.04 2.03 2.16 1x1mA17 PRO 104 HG3 0.31 0.03 0.03 -0.04 2.03 2.35 1x1mA17 PRO 104 HD2 0.51 0.11 0.16 -0.04 3.68 4.42 1x1mA17 PRO 104 HD3 0.27 -0.00 0.14 -0.04 3.65 4.02 1x1mA17 SER 105 H 0.01 0.13 0.13 -0.55 8.46 8.18 1x1mA17 SER 105 HA 0.02 0.22 0.92 -0.75 4.49 4.90 1x1mA17 SER 105 HB2 0.00 0.05 -0.07 -0.04 3.95 3.90 1x1mA17 SER 105 HB3 -0.01 0.09 -0.06 -0.04 3.93 3.92 1x1mA17 SER 106 H 0.02 0.21 0.07 -0.55 8.46 8.21 1x1mA17 SER 106 HA 0.03 0.01 0.45 -0.75 4.49 4.23 1x1mA17 SER 106 HB2 0.02 0.04 0.04 -0.04 3.95 4.01 1x1mA17 SER 106 HB3 0.03 0.00 0.08 -0.04 3.93 4.00 1x1mA17 GLY 107 H 0.02 0.18 0.21 -0.55 8.43 8.29 1x1mA17 GLY 107 HA2 0.01 0.22 0.64 -0.51 4.01 4.37 1x1mA17 GLY 107 HA3 0.01 0.06 0.11 -0.51 4.01 3.68