============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 27 1.000 9.621 3.572 6.143 -99.200 -91.000 PHE 30 1.000 4.012 -3.238 6.513 -99.200 -91.000 TYR 50 0.840 5.277 20.989 -4.608 -99.200 -91.000 PHE 64 1.000 4.832 2.628 -0.219 -99.200 -91.000 HIS 85 0.900 2.299 14.003 -8.531 -99.200 -91.000 TYR 87 0.840 -2.881 8.339 -0.395 -99.200 -91.000 TYR 89 0.840 -7.889 16.449 -0.653 -99.200 -91.000 PHE 95 1.000 -1.553 -6.262 -10.317 -99.200 -91.000 HIS 104 0.900 -12.908 -16.739 -10.355 -99.200 -91.000 TYR 116 0.840 -11.803 -1.445 3.490 -99.200 -91.000 PHE 120 1.000 -10.968 4.064 4.062 -99.200 -91.000 TRP 133 1.040 -11.012 -5.044 2.872 -99.200 -91.000 TRP6 133 1.020 -10.588 -6.256 0.894 -99.200 -91.000 TYR 141 0.840 -11.135 -12.207 -1.729 -99.200 -91.000 PHE 142 1.000 -4.401 -17.388 -1.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dawA1 GLY 1 HA2 -0.00 -0.03 0.15 -0.51 4.01 3.61 2dawA1 GLY 1 HA3 -0.00 -0.06 0.18 -0.51 4.01 3.61 2dawA1 SER 2 H -0.00 0.19 0.12 -0.55 8.46 8.22 2dawA1 SER 2 HA 0.00 0.11 0.65 -0.75 4.49 4.49 2dawA1 SER 2 HB2 0.00 0.08 -0.21 -0.04 3.95 3.79 2dawA1 SER 2 HB3 0.00 -0.05 -0.04 -0.04 3.93 3.80 2dawA1 SER 3 H 0.00 0.17 0.11 -0.55 8.46 8.19 2dawA1 SER 3 HA 0.00 0.19 0.92 -0.75 4.49 4.84 2dawA1 SER 3 HB2 0.00 0.10 0.02 -0.04 3.95 4.03 2dawA1 SER 3 HB3 0.00 -0.12 0.16 -0.04 3.93 3.93 2dawA1 GLY 4 H 0.00 0.09 0.16 -0.55 8.43 8.14 2dawA1 GLY 4 HA2 0.00 0.12 0.50 -0.51 4.01 4.12 2dawA1 GLY 4 HA3 0.00 -0.02 0.36 -0.51 4.01 3.85 2dawA1 SER 5 H 0.00 0.04 0.09 -0.55 8.46 8.05 2dawA1 SER 5 HA 0.00 0.28 0.89 -0.75 4.49 4.91 2dawA1 SER 5 HB2 0.00 -0.04 0.01 -0.04 3.95 3.88 2dawA1 SER 5 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92 2dawA1 SER 6 H 0.01 0.24 0.09 -0.55 8.46 8.24 2dawA1 SER 6 HA 0.01 -0.04 0.42 -0.75 4.49 4.13 2dawA1 SER 6 HB2 0.01 -0.01 -0.05 -0.04 3.95 3.86 2dawA1 SER 6 HB3 0.01 0.16 -0.11 -0.04 3.93 3.95 2dawA1 GLY 7 H 0.01 0.08 0.03 -0.55 8.43 8.00 2dawA1 GLY 7 HA2 0.01 0.12 0.49 -0.51 4.01 4.12 2dawA1 GLY 7 HA3 0.01 -0.04 0.41 -0.51 4.01 3.89 2dawA1 MET 8 H 0.02 0.13 0.14 -0.55 8.47 8.21 2dawA1 MET 8 HA 0.03 0.23 0.98 -0.75 4.52 5.00 2dawA1 MET 8 HB2 0.02 -0.04 0.15 -0.04 2.15 2.25 2dawA1 MET 8 HB3 0.04 0.04 0.00 -0.04 2.03 2.07 2dawA1 MET 8 HG2 0.02 0.09 -0.01 -0.04 2.63 2.68 2dawA1 MET 8 HG3 0.02 -0.07 -0.17 -0.04 2.56 2.30 2dawA1 MET 8 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 2dawA1 SER 9 H 0.04 0.34 0.17 -0.55 8.46 8.46 2dawA1 SER 9 HA 0.05 0.08 0.44 -0.75 4.49 4.30 2dawA1 SER 9 HB2 0.01 -0.00 0.08 -0.04 3.95 3.99 2dawA1 SER 9 HB3 0.02 0.15 -0.18 -0.04 3.93 3.88 2dawA1 ALA 10 H -0.04 0.22 0.16 -0.55 8.40 8.19 2dawA1 ALA 10 HA -0.04 0.20 0.91 -0.75 4.34 4.65 2dawA1 ALA 10 HB3 -0.37 0.03 -0.03 -0.04 1.41 1.00 2dawA1 SER 11 H -0.06 0.18 0.15 -0.55 8.46 8.18 2dawA1 SER 11 HA -0.02 0.14 0.70 -0.75 4.49 4.57 2dawA1 SER 11 HB2 -0.00 0.09 0.11 -0.04 3.95 4.11 2dawA1 SER 11 HB3 0.00 -0.07 0.16 -0.04 3.93 3.98 2dawA1 VAL 12 H 0.00 0.23 0.21 -0.55 8.24 8.13 2dawA1 VAL 12 HA -0.06 0.16 0.36 -0.75 4.13 3.83 2dawA1 VAL 12 HB 0.03 0.01 0.05 -0.04 2.12 2.17 2dawA1 VAL 12 HG13 -0.15 0.03 0.05 -0.04 0.97 0.86 2dawA1 VAL 12 HG23 0.03 0.02 0.13 -0.04 0.95 1.08 2dawA1 LYS 13 H 0.11 0.04 -0.48 -0.55 8.42 7.53 2dawA1 LYS 13 HA 0.18 0.05 0.27 -0.75 4.32 4.07 2dawA1 LYS 13 HB2 0.06 -0.08 0.06 -0.04 1.87 1.87 2dawA1 LYS 13 HB3 0.07 0.05 -0.03 -0.04 1.79 1.84 2dawA1 LYS 13 HG2 0.19 0.05 0.03 -0.04 1.46 1.69 2dawA1 LYS 13 HG3 0.18 -0.05 0.02 -0.04 1.46 1.56 2dawA1 LYS 13 HD2 -0.01 0.05 0.01 -0.04 1.69 1.71 2dawA1 LYS 13 HD3 0.03 -0.06 0.02 -0.04 1.68 1.63 2dawA1 LYS 13 HE2 0.04 -0.10 0.03 -0.04 2.99 2.92 2dawA1 LYS 13 HE3 -0.00 0.35 0.10 -0.04 2.99 3.40 2dawA1 GLU 14 H 0.00 0.28 -0.09 -0.55 8.60 8.25 2dawA1 GLU 14 HA 0.02 0.01 0.41 -0.75 4.29 3.98 2dawA1 GLU 14 HB2 -0.05 0.08 0.16 -0.04 2.09 2.24 2dawA1 GLU 14 HB3 0.01 0.02 -0.01 -0.04 1.99 1.98 2dawA1 GLU 14 HG2 0.01 -0.02 0.09 -0.04 2.34 2.38 2dawA1 GLU 14 HG3 0.02 0.01 0.07 -0.04 2.34 2.40 2dawA1 SER 15 H -0.08 0.18 -0.13 -0.55 8.46 7.89 2dawA1 SER 15 HA 0.02 -0.02 0.34 -0.75 4.49 4.08 2dawA1 SER 15 HB2 -0.04 0.05 0.18 -0.04 3.95 4.10 2dawA1 SER 15 HB3 0.04 0.16 -0.15 -0.04 3.93 3.93 2dawA1 LEU 16 H -0.03 0.60 -0.09 -0.55 8.37 8.30 2dawA1 LEU 16 HA 0.02 -0.00 0.33 -0.75 4.35 3.94 2dawA1 LEU 16 HB2 -0.05 0.18 0.05 -0.04 1.64 1.77 2dawA1 LEU 16 HB3 -0.05 -0.07 -0.06 -0.04 1.64 1.41 2dawA1 LEU 16 HG -0.17 0.03 -0.01 -0.04 1.64 1.45 2dawA1 LEU 16 HD13 -0.57 -0.01 -0.11 -0.04 0.93 0.19 2dawA1 LEU 16 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.64 2dawA1 GLN 17 H 0.02 0.58 -0.23 -0.55 8.47 8.30 2dawA1 GLN 17 HA 0.04 -0.05 0.44 -0.75 4.36 4.04 2dawA1 GLN 17 HB2 0.04 0.14 0.22 -0.04 2.15 2.51 2dawA1 GLN 17 HB3 0.04 0.03 0.17 -0.04 2.02 2.22 2dawA1 GLN 17 HG2 0.04 -0.01 0.06 -0.04 2.40 2.45 2dawA1 GLN 17 HG3 0.03 -0.01 0.03 -0.04 2.39 2.39 2dawA1 GLN 17 HE21 0.04 -0.06 0.05 -0.04 6.97 6.95 2dawA1 GLN 17 HE22 0.03 0.03 0.06 -0.04 7.69 7.77 2dawA1 LEU 18 H 0.05 0.71 0.02 -0.55 8.37 8.60 2dawA1 LEU 18 HA 0.06 -0.04 0.53 -0.75 4.35 4.14 2dawA1 LEU 18 HB2 0.06 0.23 0.16 -0.04 1.64 2.05 2dawA1 LEU 18 HB3 0.05 -0.12 0.06 -0.04 1.64 1.60 2dawA1 LEU 18 HG 0.04 -0.08 0.08 -0.04 1.64 1.64 2dawA1 LEU 18 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.87 2dawA1 LEU 18 HD23 0.05 0.01 0.06 -0.04 0.89 0.97 2dawA1 GLN 19 H 0.09 0.48 -0.46 -0.55 8.47 8.03 2dawA1 GLN 19 HA 0.21 -0.01 0.56 -0.75 4.36 4.36 2dawA1 GLN 19 HB2 0.08 0.18 0.15 -0.04 2.15 2.52 2dawA1 GLN 19 HB3 0.08 -0.10 0.07 -0.04 2.02 2.03 2dawA1 GLN 19 HG2 0.33 -0.15 -0.11 -0.04 2.40 2.42 2dawA1 GLN 19 HG3 0.24 0.24 -0.16 -0.04 2.39 2.66 2dawA1 GLN 19 HE21 0.19 0.23 -0.34 -0.04 6.97 7.02 2dawA1 GLN 19 HE22 0.13 -0.08 -0.05 -0.04 7.69 7.65 2dawA1 LEU 20 H 0.06 0.42 -0.20 -0.55 8.37 8.10 2dawA1 LEU 20 HA 0.03 0.10 0.76 -0.75 4.35 4.49 2dawA1 LEU 20 HB2 0.04 0.14 0.21 -0.04 1.64 1.99 2dawA1 LEU 20 HB3 0.04 -0.07 0.06 -0.04 1.64 1.62 2dawA1 LEU 20 HG 0.03 0.18 -0.01 -0.04 1.64 1.80 2dawA1 LEU 20 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.87 2dawA1 LEU 20 HD23 0.02 0.00 0.06 -0.04 0.89 0.93 2dawA1 LEU 21 H 0.06 0.50 0.09 -0.55 8.37 8.47 2dawA1 LEU 21 HA 0.05 0.07 0.48 -0.75 4.35 4.20 2dawA1 LEU 21 HB2 0.04 -0.02 0.10 -0.04 1.64 1.72 2dawA1 LEU 21 HB3 0.05 0.16 0.18 -0.04 1.64 1.99 2dawA1 LEU 21 HG 0.07 0.05 0.16 -0.04 1.64 1.87 2dawA1 LEU 21 HD13 0.05 -0.03 -0.22 -0.04 0.93 0.69 2dawA1 LEU 21 HD23 0.05 0.01 0.04 -0.04 0.89 0.95 2dawA1 GLU 22 H 0.07 0.39 -0.25 -0.55 8.60 8.28 2dawA1 GLU 22 HA 0.06 0.02 0.37 -0.75 4.29 3.99 2dawA1 GLU 22 HB2 0.11 -0.13 0.07 -0.04 2.09 2.11 2dawA1 GLU 22 HB3 0.13 0.20 0.16 -0.04 1.99 2.43 2dawA1 GLU 22 HG2 0.11 0.14 -0.04 -0.04 2.34 2.51 2dawA1 GLU 22 HG3 0.05 0.01 -0.37 -0.04 2.34 1.99 2dawA1 MET 23 H 0.02 0.26 -0.83 -0.55 8.47 7.37 2dawA1 MET 23 HA -0.23 0.01 0.37 -0.75 4.52 3.92 2dawA1 MET 23 HB2 0.07 0.22 0.13 -0.04 2.15 2.54 2dawA1 MET 23 HB3 0.00 -0.06 0.03 -0.04 2.03 1.96 2dawA1 MET 23 HG2 -0.01 0.12 0.17 -0.04 2.63 2.87 2dawA1 MET 23 HG3 -0.03 -0.07 0.10 -0.04 2.56 2.53 2dawA1 MET 23 HE3 -0.74 -0.03 -0.03 -0.04 2.10 1.26 2dawA1 GLU 24 H 0.08 0.39 -0.13 -0.55 8.60 8.39 2dawA1 GLU 24 HA 0.27 0.05 0.40 -0.75 4.29 4.26 2dawA1 GLU 24 HB2 0.07 0.06 0.04 -0.04 2.09 2.22 2dawA1 GLU 24 HB3 0.09 -0.02 0.09 -0.04 1.99 2.11 2dawA1 GLU 24 HG2 0.11 -0.04 0.09 -0.04 2.34 2.46 2dawA1 GLU 24 HG3 0.07 0.12 0.21 -0.04 2.34 2.70 2dawA1 MET 25 H 0.05 0.25 -0.42 -0.55 8.47 7.81 2dawA1 MET 25 HA 0.04 0.09 0.50 -0.75 4.52 4.40 2dawA1 MET 25 HB2 0.04 0.11 0.14 -0.04 2.15 2.40 2dawA1 MET 25 HB3 0.03 -0.03 0.01 -0.04 2.03 2.00 2dawA1 MET 25 HG2 0.04 0.00 -0.03 -0.04 2.63 2.60 2dawA1 MET 25 HG3 0.05 0.08 -0.01 -0.04 2.56 2.64 2dawA1 MET 25 HE3 0.05 -0.01 -0.05 -0.04 2.10 2.05 2dawA1 LEU 26 H -0.01 0.56 -0.04 -0.55 8.37 8.34 2dawA1 LEU 26 HA 0.03 0.01 0.39 -0.75 4.35 4.03 2dawA1 LEU 26 HB2 -0.21 0.10 0.16 -0.04 1.64 1.66 2dawA1 LEU 26 HB3 0.06 -0.02 -0.06 -0.04 1.64 1.58 2dawA1 LEU 26 HG 0.07 0.00 -0.00 -0.04 1.64 1.68 2dawA1 LEU 26 HD13 0.09 -0.02 -0.15 -0.04 0.93 0.81 2dawA1 LEU 26 HD23 0.29 -0.02 -0.09 -0.04 0.89 1.03 2dawA1 PHE 27 H -0.04 0.56 -0.15 -0.55 8.34 8.16 2dawA1 PHE 27 HA 0.13 0.06 0.38 -0.75 4.62 4.44 2dawA1 PHE 27 HB2 0.02 0.07 0.10 -0.04 3.15 3.30 2dawA1 PHE 27 HB3 0.03 0.00 -0.01 -0.04 3.06 3.04 2dawA1 PHE 27 HD2 0.01 0.04 -0.08 -0.04 7.28 7.21 2dawA1 PHE 27 HE2 -0.06 -0.02 -0.01 -0.04 7.38 7.25 2dawA1 PHE 27 HZ -0.11 -0.06 -0.01 -0.04 7.32 7.10 2dawA1 SER 28 H 0.14 0.23 -0.52 -0.55 8.46 7.77 2dawA1 SER 28 HA 0.08 0.05 0.39 -0.75 4.49 4.25 2dawA1 SER 28 HB2 0.06 0.11 0.16 -0.04 3.95 4.24 2dawA1 SER 28 HB3 0.02 0.07 0.12 -0.04 3.93 4.10 2dawA1 MET 29 H -0.05 0.44 -0.11 -0.55 8.47 8.20 2dawA1 MET 29 HA -0.15 0.01 0.42 -0.75 4.52 4.05 2dawA1 MET 29 HB2 -0.35 0.08 0.14 -0.04 2.15 1.98 2dawA1 MET 29 HB3 -0.61 -0.07 0.08 -0.04 2.03 1.38 2dawA1 MET 29 HG2 -0.14 -0.03 0.06 -0.04 2.63 2.48 2dawA1 MET 29 HG3 -0.09 0.04 0.04 -0.04 2.56 2.50 2dawA1 MET 29 HE3 -0.17 -0.00 -0.02 -0.04 2.10 1.87 2dawA1 PHE 30 H 0.06 0.22 -0.99 -0.55 8.34 7.07 2dawA1 PHE 30 HA 0.05 0.09 0.92 -0.75 4.62 4.93 2dawA1 PHE 30 HB2 0.07 0.07 0.13 -0.04 3.15 3.38 2dawA1 PHE 30 HB3 0.07 -0.09 0.08 -0.04 3.06 3.07 2dawA1 PHE 30 HD2 0.02 0.05 -0.02 -0.04 7.28 7.29 2dawA1 PHE 30 HE2 0.04 -0.06 -0.04 -0.04 7.38 7.28 2dawA1 PHE 30 HZ 0.04 -0.07 -0.09 -0.04 7.32 7.16 2dawA1 PRO 31 HA 0.09 0.14 0.45 -0.51 4.44 4.61 2dawA1 PRO 31 HB2 0.05 -0.05 -0.02 -0.04 2.28 2.22 2dawA1 PRO 31 HB3 0.05 0.06 0.10 -0.04 2.02 2.18 2dawA1 PRO 31 HG2 0.08 -0.08 0.08 -0.04 2.03 2.07 2dawA1 PRO 31 HG3 0.04 0.04 0.05 -0.04 2.03 2.13 2dawA1 PRO 31 HD2 0.13 0.07 0.20 -0.04 3.68 4.04 2dawA1 PRO 31 HD3 0.04 0.26 -0.17 -0.04 3.65 3.74 2dawA1 ASN 32 H 0.14 0.10 -0.14 -0.55 8.53 8.08 2dawA1 ASN 32 HA 0.06 0.03 0.46 -0.75 4.76 4.56 2dawA1 ASN 32 HB2 0.09 0.02 -0.05 -0.04 2.88 2.90 2dawA1 ASN 32 HB3 0.05 -0.08 -0.03 -0.04 2.79 2.69 2dawA1 ASN 32 HD21 0.04 -0.02 -0.00 -0.04 7.03 7.01 2dawA1 ASN 32 HD22 0.04 0.04 -0.02 -0.04 7.74 7.76 2dawA1 GLN 33 H 0.04 0.12 0.19 -0.55 8.47 8.28 2dawA1 GLN 33 HA 0.06 0.20 0.51 -0.75 4.36 4.37 2dawA1 GLN 33 HB2 0.02 -0.05 0.12 -0.04 2.15 2.21 2dawA1 GLN 33 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 2dawA1 GLN 33 HG2 0.02 0.04 0.11 -0.04 2.40 2.54 2dawA1 GLN 33 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 2dawA1 GLN 33 HE21 0.00 -0.01 0.04 -0.04 6.97 6.95 2dawA1 GLN 33 HE22 -0.03 -0.00 0.02 -0.04 7.69 7.65 2dawA1 GLY 34 H 0.03 0.02 -0.20 -0.55 8.43 7.74 2dawA1 GLY 34 HA2 0.02 0.18 0.51 -0.51 4.01 4.20 2dawA1 GLY 34 HA3 0.01 -0.01 0.30 -0.51 4.01 3.80 2dawA1 GLU 35 H 0.02 0.34 -0.91 -0.55 8.60 7.50 2dawA1 GLU 35 HA -0.09 0.14 0.90 -0.75 4.29 4.48 2dawA1 GLU 35 HB2 0.01 0.31 0.05 -0.04 2.09 2.43 2dawA1 GLU 35 HB3 -0.44 -0.01 0.03 -0.04 1.99 1.52 2dawA1 GLU 35 HG2 0.02 -0.07 -0.26 -0.04 2.34 1.99 2dawA1 GLU 35 HG3 0.16 -0.03 -0.03 -0.04 2.34 2.40 2dawA1 VAL 36 H -0.04 0.23 0.08 -0.55 8.24 7.96 2dawA1 VAL 36 HA -0.03 0.15 0.65 -0.75 4.13 4.13 2dawA1 VAL 36 HB 0.04 0.05 0.15 -0.04 2.12 2.31 2dawA1 VAL 36 HG13 -0.23 -0.01 -0.22 -0.04 0.97 0.47 2dawA1 VAL 36 HG23 -0.18 -0.00 -0.08 -0.04 0.95 0.65 2dawA1 LYS 37 H 0.07 0.53 0.27 -0.55 8.42 8.73 2dawA1 LYS 37 HA 0.05 0.17 0.84 -0.75 4.32 4.63 2dawA1 LYS 37 HB2 0.03 0.05 0.23 -0.04 1.87 2.14 2dawA1 LYS 37 HB3 0.04 -0.03 -0.00 -0.04 1.79 1.76 2dawA1 LYS 37 HG2 0.02 -0.01 -0.07 -0.04 1.46 1.37 2dawA1 LYS 37 HG3 0.02 0.04 -0.31 -0.04 1.46 1.17 2dawA1 LYS 37 HD2 0.01 0.00 -0.09 -0.04 1.69 1.57 2dawA1 LYS 37 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 2dawA1 LYS 37 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 2dawA1 LYS 37 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 2dawA1 LEU 38 H 0.06 0.27 0.06 -0.55 8.37 8.21 2dawA1 LEU 38 HA 0.10 0.15 0.75 -0.75 4.35 4.59 2dawA1 LEU 38 HB2 0.04 0.04 0.06 -0.04 1.64 1.74 2dawA1 LEU 38 HB3 0.02 -0.06 -0.19 -0.04 1.64 1.37 2dawA1 LEU 38 HG -0.20 -0.01 -0.19 -0.04 1.64 1.19 2dawA1 LEU 38 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 2dawA1 LEU 38 HD23 -0.13 0.04 -0.10 -0.04 0.89 0.66 2dawA1 GLU 39 H 0.08 0.39 0.28 -0.55 8.60 8.80 2dawA1 GLU 39 HA 0.03 0.04 0.32 -0.75 4.29 3.93 2dawA1 GLU 39 HB2 0.04 0.00 0.13 -0.04 2.09 2.22 2dawA1 GLU 39 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 2dawA1 GLU 39 HG2 0.05 0.05 0.15 -0.04 2.34 2.56 2dawA1 GLU 39 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 2dawA1 ASP 40 H 0.03 0.09 -0.51 -0.55 8.40 7.46 2dawA1 ASP 40 HA 0.02 0.15 0.63 -0.75 4.63 4.67 2dawA1 ASP 40 HB2 0.02 0.18 -0.23 -0.04 2.71 2.64 2dawA1 ASP 40 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 2dawA1 VAL 41 H 0.01 0.28 0.14 -0.55 8.24 8.13 2dawA1 VAL 41 HA 0.02 0.12 0.45 -0.75 4.13 3.97 2dawA1 VAL 41 HB -0.01 0.04 0.15 -0.04 2.12 2.26 2dawA1 VAL 41 HG13 0.01 0.03 0.08 -0.04 0.97 1.05 2dawA1 VAL 41 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.88 2dawA1 ASN 42 H 0.01 0.08 -0.47 -0.55 8.53 7.60 2dawA1 ASN 42 HA 0.01 0.14 0.69 -0.75 4.76 4.85 2dawA1 ASN 42 HB2 0.01 0.06 0.01 -0.04 2.88 2.91 2dawA1 ASN 42 HB3 0.01 0.00 0.15 -0.04 2.79 2.91 2dawA1 ASN 42 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 2dawA1 ASN 42 HD22 0.00 0.06 -0.00 -0.04 7.74 7.76 2dawA1 ALA 43 H 0.01 0.48 -0.43 -0.55 8.40 7.91 2dawA1 ALA 43 HA 0.01 0.10 0.44 -0.75 4.34 4.13 2dawA1 ALA 43 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 2dawA1 LEU 44 H 0.01 0.14 -0.29 -0.55 8.37 7.69 2dawA1 LEU 44 HA 0.01 0.19 0.56 -0.75 4.35 4.36 2dawA1 LEU 44 HB2 0.02 0.03 0.02 -0.04 1.64 1.66 2dawA1 LEU 44 HB3 0.02 0.03 0.07 -0.04 1.64 1.72 2dawA1 LEU 44 HG 0.02 0.01 0.05 -0.04 1.64 1.69 2dawA1 LEU 44 HD13 0.08 0.01 0.03 -0.04 0.93 1.01 2dawA1 LEU 44 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.74 2dawA1 THR 45 H 0.01 0.07 -0.21 -0.55 8.28 7.61 2dawA1 THR 45 HA 0.01 0.08 0.41 -0.75 4.39 4.14 2dawA1 THR 45 HB 0.01 0.03 0.18 -0.04 4.32 4.50 2dawA1 THR 45 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 2dawA1 ASN 46 H 0.01 0.44 -0.02 -0.55 8.53 8.41 2dawA1 ASN 46 HA 0.02 0.00 0.30 -0.75 4.76 4.33 2dawA1 ASN 46 HB2 0.01 0.12 0.08 -0.04 2.88 3.04 2dawA1 ASN 46 HB3 0.01 0.01 0.00 -0.04 2.79 2.77 2dawA1 ASN 46 HD21 0.01 0.18 0.02 -0.04 7.03 7.19 2dawA1 ASN 46 HD22 0.01 -0.08 0.00 -0.04 7.74 7.63 2dawA1 ILE 47 H 0.01 0.14 -0.92 -0.55 8.25 6.93 2dawA1 ILE 47 HA -0.00 0.06 0.46 -0.75 4.18 3.94 2dawA1 ILE 47 HB 0.00 0.16 0.14 -0.04 1.89 2.15 2dawA1 ILE 47 HG12 -0.08 -0.06 -0.11 -0.04 1.49 1.21 2dawA1 ILE 47 HG13 -0.02 0.25 0.04 -0.04 1.21 1.44 2dawA1 ILE 47 HG23 -0.04 -0.03 -0.11 -0.04 0.93 0.71 2dawA1 ILE 47 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 2dawA1 LYS 48 H 0.03 0.51 0.13 -0.55 8.42 8.53 2dawA1 LYS 48 HA 0.05 -0.01 0.35 -0.75 4.32 3.95 2dawA1 LYS 48 HB2 0.02 0.09 0.15 -0.04 1.87 2.09 2dawA1 LYS 48 HB3 0.03 -0.05 0.06 -0.04 1.79 1.79 2dawA1 LYS 48 HG2 0.03 -0.04 0.08 -0.04 1.46 1.49 2dawA1 LYS 48 HG3 0.02 0.26 0.14 -0.04 1.46 1.84 2dawA1 LYS 48 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 2dawA1 LYS 48 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2dawA1 LYS 48 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.93 2dawA1 LYS 48 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 2dawA1 ARG 49 H 0.05 0.36 -0.89 -0.55 8.46 7.42 2dawA1 ARG 49 HA 0.03 0.02 0.51 -0.75 4.34 4.15 2dawA1 ARG 49 HB2 0.04 0.30 0.09 -0.04 1.90 2.29 2dawA1 ARG 49 HB3 0.02 -0.10 0.01 -0.04 1.80 1.69 2dawA1 ARG 49 HG2 0.02 -0.04 -0.09 -0.04 1.67 1.51 2dawA1 ARG 49 HG3 0.02 0.13 -0.21 -0.04 1.67 1.58 2dawA1 ARG 49 HD2 0.01 -0.05 -0.10 -0.04 3.22 3.04 2dawA1 ARG 49 HD3 0.02 0.03 -0.04 -0.04 3.22 3.18 2dawA1 TYR 50 H 0.15 0.53 0.13 -0.55 8.29 8.55 2dawA1 TYR 50 HA -0.02 0.04 0.46 -0.75 4.56 4.28 2dawA1 TYR 50 HB2 -0.03 0.11 0.19 -0.04 3.06 3.28 2dawA1 TYR 50 HB3 -0.03 0.10 0.25 -0.04 2.98 3.26 2dawA1 TYR 50 HD2 -0.04 0.11 -0.36 -0.04 7.15 6.83 2dawA1 TYR 50 HE2 -0.03 -0.06 -0.08 -0.04 6.85 6.63 2dawA1 LEU 51 H 0.18 0.39 -0.37 -0.55 8.37 8.02 2dawA1 LEU 51 HA 0.15 0.00 0.35 -0.75 4.35 4.11 2dawA1 LEU 51 HB2 0.08 0.20 0.07 -0.04 1.64 1.95 2dawA1 LEU 51 HB3 0.06 -0.02 -0.04 -0.04 1.64 1.60 2dawA1 LEU 51 HG 0.15 -0.01 -0.06 -0.04 1.64 1.68 2dawA1 LEU 51 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 2dawA1 LEU 51 HD23 0.10 0.04 0.02 -0.04 0.89 1.00 2dawA1 GLU 52 H 0.01 0.29 -0.39 -0.55 8.60 7.95 2dawA1 GLU 52 HA -0.02 0.07 0.48 -0.75 4.29 4.07 2dawA1 GLU 52 HB2 -0.02 -0.07 0.13 -0.04 2.09 2.08 2dawA1 GLU 52 HB3 -0.02 -0.03 0.11 -0.04 1.99 2.01 2dawA1 GLU 52 HG2 0.01 0.21 0.23 -0.04 2.34 2.76 2dawA1 GLU 52 HG3 0.00 -0.08 0.09 -0.04 2.34 2.31 2dawA1 GLY 53 H -0.12 0.28 -0.32 -0.55 8.43 7.72 2dawA1 GLY 53 HA2 -0.24 0.11 0.22 -0.51 4.01 3.59 2dawA1 GLY 53 HA3 -0.11 0.17 0.69 -0.51 4.01 4.24 2dawA1 THR 54 H -0.06 0.12 -0.24 -0.55 8.28 7.55 2dawA1 THR 54 HA -0.04 0.09 0.39 -0.75 4.39 4.08 2dawA1 THR 54 HB -0.02 0.02 0.03 -0.04 4.32 4.31 2dawA1 THR 54 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.16 2dawA1 ARG 55 H -0.05 0.15 -0.26 -0.55 8.46 7.75 2dawA1 ARG 55 HA -0.01 0.10 0.81 -0.75 4.34 4.49 2dawA1 ARG 55 HB2 0.01 -0.05 -0.06 -0.04 1.90 1.76 2dawA1 ARG 55 HB3 0.04 0.05 0.05 -0.04 1.80 1.90 2dawA1 ARG 55 HG2 0.04 0.09 -0.11 -0.04 1.67 1.65 2dawA1 ARG 55 HG3 0.02 -0.05 -0.00 -0.04 1.67 1.59 2dawA1 ARG 55 HD2 0.02 -0.07 -0.02 -0.04 3.22 3.11 2dawA1 ARG 55 HD3 0.05 0.09 0.02 -0.04 3.22 3.34 2dawA1 GLU 56 H -0.02 0.23 0.03 -0.55 8.60 8.29 2dawA1 GLU 56 HA -0.08 0.11 0.32 -0.75 4.29 3.89 2dawA1 GLU 56 HB2 -0.03 0.06 0.09 -0.04 2.09 2.18 2dawA1 GLU 56 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 2dawA1 GLU 56 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 2dawA1 GLU 56 HG3 -0.04 0.05 0.04 -0.04 2.34 2.35 2dawA1 ALA 57 H 0.02 -0.03 -0.29 -0.55 8.40 7.55 2dawA1 ALA 57 HA 0.04 -0.01 0.42 -0.75 4.34 4.03 2dawA1 ALA 57 HB3 0.02 0.00 -0.02 -0.04 1.41 1.38 2dawA1 LEU 58 H 0.05 0.04 0.17 -0.55 8.37 8.08 2dawA1 LEU 58 HA 0.07 0.13 0.43 -0.75 4.35 4.22 2dawA1 LEU 58 HB2 0.03 -0.03 0.17 -0.04 1.64 1.77 2dawA1 LEU 58 HB3 -0.03 -0.05 0.10 -0.04 1.64 1.62 2dawA1 LEU 58 HG -0.10 -0.09 0.03 -0.04 1.64 1.43 2dawA1 LEU 58 HD13 -0.73 0.01 -0.09 -0.04 0.93 0.08 2dawA1 LEU 58 HD23 -0.17 0.00 0.03 -0.04 0.89 0.72 2dawA1 PRO 59 HA -0.02 0.05 0.34 -0.51 4.44 4.31 2dawA1 PRO 59 HB2 -0.06 0.09 -0.19 -0.04 2.28 2.08 2dawA1 PRO 59 HB3 -0.00 0.07 -0.15 -0.04 2.02 1.90 2dawA1 PRO 59 HG2 -0.28 -0.03 -0.04 -0.04 2.03 1.63 2dawA1 PRO 59 HG3 -0.07 0.03 0.08 -0.04 2.03 2.03 2dawA1 PRO 59 HD2 -0.34 -0.02 0.19 -0.04 3.68 3.47 2dawA1 PRO 59 HD3 0.16 0.35 0.24 -0.04 3.65 4.36 2dawA1 PRO 60 HA 0.03 -0.01 0.45 -0.51 4.44 4.40 2dawA1 PRO 60 HB2 0.02 0.10 0.04 -0.04 2.28 2.40 2dawA1 PRO 60 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 2dawA1 PRO 60 HG2 0.00 0.05 0.15 -0.04 2.03 2.20 2dawA1 PRO 60 HG3 0.01 -0.01 0.07 -0.04 2.03 2.06 2dawA1 PRO 60 HD2 -0.01 0.05 0.15 -0.04 3.68 3.83 2dawA1 PRO 60 HD3 -0.00 0.13 0.16 -0.04 3.65 3.90 2dawA1 LYS 61 H 0.13 0.02 0.14 -0.55 8.42 8.16 2dawA1 LYS 61 HA 0.06 0.11 0.28 -0.75 4.32 4.02 2dawA1 LYS 61 HB2 0.09 0.37 0.09 -0.04 1.87 2.37 2dawA1 LYS 61 HB3 0.26 -0.08 0.08 -0.04 1.79 2.01 2dawA1 LYS 61 HG2 0.07 -0.03 -0.01 -0.04 1.46 1.45 2dawA1 LYS 61 HG3 0.04 -0.03 -0.36 -0.04 1.46 1.07 2dawA1 LYS 61 HD2 -0.02 -0.01 -0.23 -0.04 1.69 1.39 2dawA1 LYS 61 HD3 -0.02 0.06 -0.57 -0.04 1.68 1.11 2dawA1 LYS 61 HE2 -0.14 -0.09 -0.02 -0.04 2.99 2.70 2dawA1 LYS 61 HE3 -0.05 0.03 -0.06 -0.04 2.99 2.87 2dawA1 ILE 62 H 0.05 0.31 0.12 -0.55 8.25 8.18 2dawA1 ILE 62 HA 0.06 0.13 0.74 -0.75 4.18 4.36 2dawA1 ILE 62 HB 0.06 0.02 0.22 -0.04 1.89 2.14 2dawA1 ILE 62 HG12 0.00 -0.05 -0.13 -0.04 1.49 1.27 2dawA1 ILE 62 HG13 0.02 0.05 -0.13 -0.04 1.21 1.11 2dawA1 ILE 62 HG23 0.08 -0.02 -0.11 -0.04 0.93 0.84 2dawA1 ILE 62 HD13 0.01 0.00 -0.10 -0.04 0.88 0.76 2dawA1 GLU 63 H 0.10 0.30 0.10 -0.55 8.60 8.54 2dawA1 GLU 63 HA 0.04 0.18 1.06 -0.75 4.29 4.81 2dawA1 GLU 63 HB2 0.01 -0.05 -0.10 -0.04 2.09 1.90 2dawA1 GLU 63 HB3 0.03 -0.03 0.08 -0.04 1.99 2.03 2dawA1 GLU 63 HG2 -0.04 0.13 -0.04 -0.04 2.34 2.34 2dawA1 GLU 63 HG3 -0.06 -0.03 0.05 -0.04 2.34 2.25 2dawA1 PHE 64 H -0.24 0.58 0.35 -0.55 8.34 8.47 2dawA1 PHE 64 HA -0.03 0.12 0.71 -0.75 4.62 4.67 2dawA1 PHE 64 HB2 -0.05 0.01 -0.10 -0.04 3.15 2.97 2dawA1 PHE 64 HB3 -0.03 -0.04 -0.17 -0.04 3.06 2.78 2dawA1 PHE 64 HD2 -0.09 -0.06 -0.46 -0.04 7.28 6.63 2dawA1 PHE 64 HE2 -0.11 0.05 -0.13 -0.04 7.38 7.15 2dawA1 PHE 64 HZ -0.09 -0.04 -0.11 -0.04 7.32 7.04 2dawA1 VAL 65 H 0.12 0.41 0.28 -0.55 8.24 8.50 2dawA1 VAL 65 HA -0.14 0.19 1.22 -0.75 4.13 4.64 2dawA1 VAL 65 HB -0.00 -0.01 0.14 -0.04 2.12 2.21 2dawA1 VAL 65 HG13 -0.03 0.02 -0.23 -0.04 0.97 0.70 2dawA1 VAL 65 HG23 -0.02 0.01 -0.20 -0.04 0.95 0.70 2dawA1 ILE 66 H -0.13 0.68 0.38 -0.55 8.25 8.63 2dawA1 ILE 66 HA -0.16 0.23 0.91 -0.75 4.18 4.40 2dawA1 ILE 66 HB -0.09 -0.02 0.11 -0.04 1.89 1.85 2dawA1 ILE 66 HG12 -0.01 0.03 -0.15 -0.04 1.49 1.32 2dawA1 ILE 66 HG13 -0.06 -0.06 -0.20 -0.04 1.21 0.85 2dawA1 ILE 66 HG23 -0.36 0.02 -0.18 -0.04 0.93 0.37 2dawA1 ILE 66 HD13 0.23 -0.00 -0.10 -0.04 0.88 0.97 2dawA1 THR 67 H -0.21 0.29 0.14 -0.55 8.28 7.96 2dawA1 THR 67 HA -0.04 0.05 0.70 -0.75 4.39 4.35 2dawA1 THR 67 HB -0.07 0.03 0.16 -0.04 4.32 4.40 2dawA1 THR 67 HG23 -0.01 -0.01 -0.21 -0.04 1.22 0.95 2dawA1 LEU 68 H -0.00 0.42 0.21 -0.55 8.37 8.45 2dawA1 LEU 68 HA 0.09 0.12 0.66 -0.75 4.35 4.47 2dawA1 LEU 68 HB2 0.03 0.07 0.29 -0.04 1.64 1.98 2dawA1 LEU 68 HB3 0.04 -0.02 0.02 -0.04 1.64 1.63 2dawA1 LEU 68 HG 0.07 -0.02 -0.03 -0.04 1.64 1.62 2dawA1 LEU 68 HD13 0.12 0.02 -0.03 -0.04 0.93 1.00 2dawA1 LEU 68 HD23 0.04 0.04 -0.13 -0.04 0.89 0.80 2dawA1 GLN 69 H 0.10 0.27 0.11 -0.55 8.47 8.41 2dawA1 GLN 69 HA 0.02 0.14 0.53 -0.75 4.36 4.29 2dawA1 GLN 69 HB2 0.07 0.02 0.07 -0.04 2.15 2.27 2dawA1 GLN 69 HB3 0.08 -0.01 0.20 -0.04 2.02 2.25 2dawA1 GLN 69 HG2 0.02 0.02 -0.04 -0.04 2.40 2.36 2dawA1 GLN 69 HG3 0.04 -0.03 -0.00 -0.04 2.39 2.36 2dawA1 GLN 69 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.83 2dawA1 GLN 69 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.67 2dawA1 ILE 70 H -0.01 0.56 0.16 -0.55 8.25 8.40 2dawA1 ILE 70 HA -0.02 -0.05 0.33 -0.75 4.18 3.68 2dawA1 ILE 70 HB -0.10 -0.04 0.12 -0.04 1.89 1.83 2dawA1 ILE 70 HG12 -0.04 0.21 0.01 -0.04 1.49 1.63 2dawA1 ILE 70 HG13 -0.10 -0.04 -0.11 -0.04 1.21 0.91 2dawA1 ILE 70 HG23 -0.12 -0.04 -0.24 -0.04 0.93 0.48 2dawA1 ILE 70 HD13 -0.01 -0.03 -0.18 -0.04 0.88 0.62 2dawA1 GLU 71 H -0.03 0.12 0.17 -0.55 8.60 8.32 2dawA1 GLU 71 HA -0.02 0.10 0.43 -0.75 4.29 4.04 2dawA1 GLU 71 HB2 -0.03 -0.02 0.12 -0.04 2.09 2.12 2dawA1 GLU 71 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.94 2dawA1 GLU 71 HG2 -0.01 0.02 0.05 -0.04 2.34 2.37 2dawA1 GLU 71 HG3 -0.01 0.04 0.11 -0.04 2.34 2.44 2dawA1 GLU 72 H -0.06 0.13 -0.22 -0.55 8.60 7.90 2dawA1 GLU 72 HA -0.07 -0.15 0.34 -0.75 4.29 3.66 2dawA1 GLU 72 HB2 -0.04 0.14 -0.02 -0.04 2.09 2.13 2dawA1 GLU 72 HB3 -0.05 -0.03 -0.09 -0.04 1.99 1.78 2dawA1 GLU 72 HG2 -0.05 0.00 -0.21 -0.04 2.34 2.04 2dawA1 GLU 72 HG3 -0.06 -0.04 -0.07 -0.04 2.34 2.14 2dawA1 PRO 73 HA -0.09 0.05 0.32 -0.51 4.44 4.22 2dawA1 PRO 73 HB2 -0.16 0.08 -0.17 -0.04 2.28 1.99 2dawA1 PRO 73 HB3 -0.10 0.04 0.04 -0.04 2.02 1.96 2dawA1 PRO 73 HG2 -0.58 0.01 0.00 -0.04 2.03 1.42 2dawA1 PRO 73 HG3 -0.26 0.04 0.04 -0.04 2.03 1.81 2dawA1 PRO 73 HD2 -0.25 0.07 0.25 -0.04 3.68 3.71 2dawA1 PRO 73 HD3 -0.13 0.08 0.19 -0.04 3.65 3.76 2dawA1 LYS 74 H -0.06 0.11 0.05 -0.55 8.42 7.96 2dawA1 LYS 74 HA -0.06 0.39 0.24 -0.75 4.32 4.14 2dawA1 LYS 74 HB2 -0.03 -0.00 0.19 -0.04 1.87 1.98 2dawA1 LYS 74 HB3 -0.03 -0.07 0.20 -0.04 1.79 1.85 2dawA1 LYS 74 HG2 -0.02 -0.08 0.02 -0.04 1.46 1.35 2dawA1 LYS 74 HG3 -0.02 0.05 -0.05 -0.04 1.46 1.39 2dawA1 LYS 74 HD2 -0.02 0.19 0.11 -0.04 1.69 1.93 2dawA1 LYS 74 HD3 -0.02 -0.04 0.10 -0.04 1.68 1.68 2dawA1 LYS 74 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 2dawA1 LYS 74 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2dawA1 VAL 75 H -0.09 0.36 0.39 -0.55 8.24 8.35 2dawA1 VAL 75 HA -0.04 0.12 0.77 -0.75 4.13 4.23 2dawA1 VAL 75 HB -0.04 -0.15 0.10 -0.04 2.12 1.98 2dawA1 VAL 75 HG13 -0.17 0.04 -0.44 -0.04 0.97 0.35 2dawA1 VAL 75 HG23 -0.33 0.04 -0.14 -0.04 0.95 0.48 2dawA1 LYS 76 H 0.01 0.13 0.17 -0.55 8.42 8.18 2dawA1 LYS 76 HA -0.00 0.35 1.03 -0.75 4.32 4.94 2dawA1 LYS 76 HB2 0.00 0.05 -0.09 -0.04 1.87 1.80 2dawA1 LYS 76 HB3 0.01 -0.06 0.11 -0.04 1.79 1.81 2dawA1 LYS 76 HG2 0.00 -0.07 -0.19 -0.04 1.46 1.16 2dawA1 LYS 76 HG3 0.00 0.02 -0.07 -0.04 1.46 1.37 2dawA1 LYS 76 HD2 -0.00 0.04 -0.07 -0.04 1.69 1.61 2dawA1 LYS 76 HD3 0.00 0.03 -0.07 -0.04 1.68 1.60 2dawA1 LYS 76 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 2dawA1 LYS 76 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 2dawA1 ILE 77 H 0.01 0.35 0.17 -0.55 8.25 8.23 2dawA1 ILE 77 HA 0.02 0.16 0.94 -0.75 4.18 4.54 2dawA1 ILE 77 HB 0.03 0.00 0.11 -0.04 1.89 1.99 2dawA1 ILE 77 HG12 0.12 -0.03 -0.17 -0.04 1.49 1.37 2dawA1 ILE 77 HG13 0.07 -0.06 -0.57 -0.04 1.21 0.61 2dawA1 ILE 77 HG23 -0.00 0.01 -0.29 -0.04 0.93 0.60 2dawA1 ILE 77 HD13 0.13 0.02 -0.13 -0.04 0.88 0.86 2dawA1 ASP 78 H -0.01 0.28 0.19 -0.55 8.40 8.32 2dawA1 ASP 78 HA -0.02 0.02 0.49 -0.75 4.63 4.37 2dawA1 ASP 78 HB2 -0.00 0.10 0.24 -0.04 2.71 3.02 2dawA1 ASP 78 HB3 0.01 0.01 -0.02 -0.04 2.70 2.65 2dawA1 LEU 79 H -0.04 0.49 0.33 -0.55 8.37 8.62 2dawA1 LEU 79 HA -0.04 0.32 1.04 -0.75 4.35 4.91 2dawA1 LEU 79 HB2 -0.01 0.01 0.01 -0.04 1.64 1.60 2dawA1 LEU 79 HB3 -0.04 0.19 0.30 -0.04 1.64 2.05 2dawA1 LEU 79 HG -0.07 -0.05 -0.36 -0.04 1.64 1.12 2dawA1 LEU 79 HD13 -0.01 -0.00 -0.18 -0.04 0.93 0.70 2dawA1 LEU 79 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.72 2dawA1 GLN 80 H 0.03 0.65 0.29 -0.55 8.47 8.89 2dawA1 GLN 80 HA -0.09 0.12 0.87 -0.75 4.36 4.51 2dawA1 GLN 80 HB2 0.09 -0.07 0.22 -0.04 2.15 2.35 2dawA1 GLN 80 HB3 -0.02 0.05 0.02 -0.04 2.02 2.02 2dawA1 GLN 80 HG2 0.04 -0.02 -0.11 -0.04 2.40 2.27 2dawA1 GLN 80 HG3 0.17 0.15 0.04 -0.04 2.39 2.70 2dawA1 GLN 80 HE21 0.03 -0.00 -0.07 -0.04 6.97 6.88 2dawA1 GLN 80 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.60 2dawA1 VAL 81 H -0.32 0.42 0.44 -0.55 8.24 8.23 2dawA1 VAL 81 HA -0.20 0.15 0.88 -0.75 4.13 4.20 2dawA1 VAL 81 HB -0.39 -0.02 0.03 -0.04 2.12 1.71 2dawA1 VAL 81 HG13 -1.35 0.06 -0.04 -0.04 0.97 -0.41 2dawA1 VAL 81 HG23 -0.26 -0.02 -0.03 -0.04 0.95 0.60 2dawA1 THR 82 H -0.19 0.32 0.22 -0.55 8.28 8.08 2dawA1 THR 82 HA -0.14 0.11 0.94 -0.75 4.39 4.54 2dawA1 THR 82 HB -0.10 -0.04 0.21 -0.04 4.32 4.35 2dawA1 THR 82 HG23 -0.07 -0.01 -0.13 -0.04 1.22 0.98 2dawA1 MET 83 H -0.12 0.42 0.07 -0.55 8.47 8.29 2dawA1 MET 83 HA -0.28 0.12 0.96 -0.75 4.52 4.56 2dawA1 MET 83 HB2 -0.18 0.11 0.24 -0.04 2.15 2.29 2dawA1 MET 83 HB3 -0.50 0.09 0.04 -0.04 2.03 1.61 2dawA1 MET 83 HG2 -1.24 -0.02 -0.01 -0.04 2.63 1.32 2dawA1 MET 83 HG3 -0.89 -0.03 -0.10 -0.04 2.56 1.49 2dawA1 MET 83 HE3 0.12 -0.01 -0.04 -0.04 2.10 2.13 2dawA1 PRO 84 HA -0.05 0.11 0.36 -0.51 4.44 4.35 2dawA1 PRO 84 HB2 -0.13 -0.09 0.13 -0.04 2.28 2.15 2dawA1 PRO 84 HB3 -0.13 0.11 0.08 -0.04 2.02 2.04 2dawA1 PRO 84 HG2 0.04 -0.30 0.01 -0.04 2.03 1.74 2dawA1 PRO 84 HG3 -0.03 0.16 0.00 -0.04 2.03 2.13 2dawA1 PRO 84 HD2 -0.00 0.06 0.28 -0.04 3.68 3.97 2dawA1 PRO 84 HD3 -0.07 0.33 0.07 -0.04 3.65 3.94 2dawA1 HIS 85 H -0.37 0.16 0.11 -0.55 8.41 7.77 2dawA1 HIS 85 HA -0.03 0.19 0.43 -0.75 4.63 4.46 2dawA1 HIS 85 HB2 -0.04 -0.00 0.03 -0.04 3.26 3.21 2dawA1 HIS 85 HB3 -0.09 0.03 0.14 -0.04 3.20 3.24 2dawA1 HIS 85 HD2 -0.03 -0.00 0.02 -0.04 6.97 6.91 2dawA1 HIS 85 HE1 -0.03 -0.09 0.05 -0.04 7.75 7.63 2dawA1 SER 86 H 0.05 -0.13 -0.77 -0.55 8.46 7.06 2dawA1 SER 86 HA 0.03 0.21 0.76 -0.75 4.49 4.73 2dawA1 SER 86 HB2 0.05 -0.08 0.02 -0.04 3.95 3.90 2dawA1 SER 86 HB3 0.07 0.00 -0.11 -0.04 3.93 3.85 2dawA1 TYR 87 H 0.18 -0.01 -0.09 -0.55 8.29 7.82 2dawA1 TYR 87 HA 0.07 0.04 0.02 -0.75 4.56 3.94 2dawA1 TYR 87 HB2 0.00 0.15 0.13 -0.04 3.06 3.29 2dawA1 TYR 87 HB3 0.02 -0.03 0.05 -0.04 2.98 2.97 2dawA1 TYR 87 HD2 0.01 0.06 -0.24 -0.04 7.15 6.93 2dawA1 TYR 87 HE2 0.00 -0.13 -0.03 -0.04 6.85 6.65 2dawA1 PRO 88 HA -0.93 0.03 0.35 -0.51 4.44 3.38 2dawA1 PRO 88 HB2 -0.30 0.07 -0.01 -0.04 2.28 2.00 2dawA1 PRO 88 HB3 -0.86 -0.13 0.10 -0.04 2.02 1.09 2dawA1 PRO 88 HG2 -0.10 -0.08 -0.10 -0.04 2.03 1.70 2dawA1 PRO 88 HG3 -0.24 0.04 -0.37 -0.04 2.03 1.42 2dawA1 PRO 88 HD2 -0.00 0.14 0.26 -0.04 3.68 4.03 2dawA1 PRO 88 HD3 -0.40 0.05 0.07 -0.04 3.65 3.33 2dawA1 TYR 89 H 0.24 0.31 -0.16 -0.55 8.29 8.13 2dawA1 TYR 89 HA -0.05 -0.06 0.25 -0.75 4.56 3.95 2dawA1 TYR 89 HB2 -0.01 0.31 -0.08 -0.04 3.06 3.25 2dawA1 TYR 89 HB3 -0.01 -0.03 -0.14 -0.04 2.98 2.75 2dawA1 TYR 89 HD2 -0.03 -0.01 -0.07 -0.04 7.15 6.99 2dawA1 TYR 89 HE2 -0.01 -0.02 -0.09 -0.04 6.85 6.69 2dawA1 LEU 90 H 0.14 -0.07 -0.94 -0.55 8.37 6.94 2dawA1 LEU 90 HA 0.05 0.21 0.75 -0.75 4.35 4.61 2dawA1 LEU 90 HB2 0.06 0.03 -0.10 -0.04 1.64 1.60 2dawA1 LEU 90 HB3 0.08 -0.25 -0.12 -0.04 1.64 1.31 2dawA1 LEU 90 HG 0.03 -0.04 0.02 -0.04 1.64 1.61 2dawA1 LEU 90 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2dawA1 LEU 90 HD23 0.03 0.04 -0.52 -0.04 0.89 0.40 2dawA1 ALA 91 H 0.02 0.12 0.10 -0.55 8.40 8.09 2dawA1 ALA 91 HA 0.02 0.10 0.51 -0.75 4.34 4.21 2dawA1 ALA 91 HB3 -0.01 0.01 0.15 -0.04 1.41 1.52 2dawA1 LEU 92 H 0.10 0.16 0.26 -0.55 8.37 8.35 2dawA1 LEU 92 HA 0.01 0.02 0.38 -0.75 4.35 4.01 2dawA1 LEU 92 HB2 -0.12 0.18 0.20 -0.04 1.64 1.85 2dawA1 LEU 92 HB3 0.09 -0.04 0.19 -0.04 1.64 1.85 2dawA1 LEU 92 HG 0.01 0.02 -0.03 -0.04 1.64 1.60 2dawA1 LEU 92 HD13 -0.08 0.00 -0.44 -0.04 0.93 0.37 2dawA1 LEU 92 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 2dawA1 GLN 93 H -0.07 0.36 0.29 -0.55 8.47 8.49 2dawA1 GLN 93 HA -0.04 0.19 1.00 -0.75 4.36 4.76 2dawA1 GLN 93 HB2 -0.05 0.01 0.02 -0.04 2.15 2.09 2dawA1 GLN 93 HB3 -0.06 -0.04 0.11 -0.04 2.02 1.99 2dawA1 GLN 93 HG2 -0.05 -0.04 -0.03 -0.04 2.40 2.23 2dawA1 GLN 93 HG3 -0.02 0.06 0.01 -0.04 2.39 2.40 2dawA1 GLN 93 HE21 -0.02 -0.02 0.12 -0.04 6.97 7.01 2dawA1 GLN 93 HE22 -0.02 -0.00 0.04 -0.04 7.69 7.66 2dawA1 LEU 94 H -0.02 0.22 0.17 -0.55 8.37 8.19 2dawA1 LEU 94 HA -0.04 0.50 1.08 -0.75 4.35 5.13 2dawA1 LEU 94 HB2 -0.05 0.00 -0.02 -0.04 1.64 1.53 2dawA1 LEU 94 HB3 -0.03 -0.02 -0.12 -0.04 1.64 1.43 2dawA1 LEU 94 HG -0.10 -0.03 -0.24 -0.04 1.64 1.23 2dawA1 LEU 94 HD13 -0.07 -0.01 -0.14 -0.04 0.93 0.67 2dawA1 LEU 94 HD23 -0.09 -0.02 -0.22 -0.04 0.89 0.51 2dawA1 PHE 95 H 0.06 0.26 0.15 -0.55 8.34 8.25 2dawA1 PHE 95 HA -0.05 0.14 0.87 -0.75 4.62 4.82 2dawA1 PHE 95 HB2 -0.06 0.06 -0.16 -0.04 3.15 2.96 2dawA1 PHE 95 HB3 -0.05 -0.07 0.17 -0.04 3.06 3.07 2dawA1 PHE 95 HD2 -0.04 0.03 -0.00 -0.04 7.28 7.22 2dawA1 PHE 95 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 2dawA1 PHE 95 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 2dawA1 GLY 96 H -0.30 0.19 0.07 -0.55 8.43 7.84 2dawA1 GLY 96 HA2 -0.16 0.36 0.99 -0.51 4.01 4.69 2dawA1 GLY 96 HA3 -0.15 0.00 0.28 -0.51 4.01 3.63 2dawA1 ARG 97 H -0.20 0.59 0.21 -0.55 8.46 8.51 2dawA1 ARG 97 HA -0.22 0.11 0.77 -0.75 4.34 4.24 2dawA1 ARG 97 HB2 -0.15 0.03 -0.03 -0.04 1.90 1.72 2dawA1 ARG 97 HB3 -0.61 0.02 -0.23 -0.04 1.80 0.95 2dawA1 ARG 97 HG2 0.07 0.00 -0.11 -0.04 1.67 1.59 2dawA1 ARG 97 HG3 -0.12 0.08 0.05 -0.04 1.67 1.64 2dawA1 ARG 97 HD2 0.04 -0.02 -0.09 -0.04 3.22 3.11 2dawA1 ARG 97 HD3 -0.02 -0.01 -0.61 -0.04 3.22 2.53 2dawA1 SER 98 H -0.07 0.26 0.14 -0.55 8.46 8.24 2dawA1 SER 98 HA 0.00 0.14 0.92 -0.75 4.49 4.80 2dawA1 SER 98 HB2 0.06 0.12 0.16 -0.04 3.95 4.25 2dawA1 SER 98 HB3 0.09 -0.07 0.06 -0.04 3.93 3.97 2dawA1 SER 99 H 0.02 0.17 0.18 -0.55 8.46 8.29 2dawA1 SER 99 HA 0.01 0.08 0.35 -0.75 4.49 4.18 2dawA1 SER 99 HB2 0.02 0.06 0.04 -0.04 3.95 4.03 2dawA1 SER 99 HB3 0.02 0.00 0.15 -0.04 3.93 4.06 2dawA1 GLU 100 H 0.06 -0.04 -0.19 -0.55 8.60 7.89 2dawA1 GLU 100 HA 0.03 0.08 0.42 -0.75 4.29 4.07 2dawA1 GLU 100 HB2 0.27 -0.12 0.10 -0.04 2.09 2.30 2dawA1 GLU 100 HB3 0.19 0.04 -0.02 -0.04 1.99 2.16 2dawA1 GLU 100 HG2 0.10 -0.08 0.07 -0.04 2.34 2.39 2dawA1 GLU 100 HG3 0.16 0.04 0.02 -0.04 2.34 2.51 2dawA1 LEU 101 H -0.02 -0.10 -0.10 -0.55 8.37 7.61 2dawA1 LEU 101 HA -0.40 -0.02 0.31 -0.75 4.35 3.49 2dawA1 LEU 101 HB2 -0.11 -0.04 0.13 -0.04 1.64 1.58 2dawA1 LEU 101 HB3 -0.19 0.02 0.06 -0.04 1.64 1.48 2dawA1 LEU 101 HG -0.29 -0.02 0.03 -0.04 1.64 1.31 2dawA1 LEU 101 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.77 2dawA1 LEU 101 HD23 -0.69 -0.01 -0.03 -0.04 0.89 0.12 2dawA1 ASP 102 H -0.17 -0.01 0.19 -0.55 8.40 7.86 2dawA1 ASP 102 HA -0.05 0.38 0.94 -0.75 4.63 5.15 2dawA1 ASP 102 HB2 -0.03 -0.09 0.11 -0.04 2.71 2.66 2dawA1 ASP 102 HB3 -0.01 -0.16 0.20 -0.04 2.70 2.70 2dawA1 ARG 103 H -0.01 0.21 0.17 -0.55 8.46 8.29 2dawA1 ARG 103 HA -0.02 0.12 0.42 -0.75 4.34 4.11 2dawA1 ARG 103 HB2 0.01 0.08 0.14 -0.04 1.90 2.09 2dawA1 ARG 103 HB3 0.02 -0.06 0.20 -0.04 1.80 1.93 2dawA1 ARG 103 HG2 0.03 0.02 -0.33 -0.04 1.67 1.35 2dawA1 ARG 103 HG3 0.02 0.02 0.00 -0.04 1.67 1.67 2dawA1 ARG 103 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 2dawA1 ARG 103 HD3 0.02 0.02 0.03 -0.04 3.22 3.24 2dawA1 HIS 104 H 0.09 0.11 0.01 -0.55 8.41 8.07 2dawA1 HIS 104 HA -0.01 0.10 0.38 -0.75 4.63 4.33 2dawA1 HIS 104 HB2 -0.01 0.04 0.10 -0.04 3.26 3.35 2dawA1 HIS 104 HB3 -0.02 -0.05 0.10 -0.04 3.20 3.19 2dawA1 HIS 104 HD2 -0.01 0.00 -0.11 -0.04 6.97 6.81 2dawA1 HIS 104 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 2dawA1 GLN 105 H -0.02 -0.02 -0.33 -0.55 8.47 7.54 2dawA1 GLN 105 HA -0.25 0.12 0.33 -0.75 4.36 3.81 2dawA1 GLN 105 HB2 -0.17 -0.15 0.17 -0.04 2.15 1.96 2dawA1 GLN 105 HB3 -0.21 0.08 -0.03 -0.04 2.02 1.83 2dawA1 GLN 105 HG2 -0.00 -0.11 0.04 -0.04 2.40 2.28 2dawA1 GLN 105 HG3 -0.14 0.03 0.03 -0.04 2.39 2.27 2dawA1 GLN 105 HE21 -0.12 -0.15 -0.22 -0.04 6.97 6.43 2dawA1 GLN 105 HE22 0.03 0.37 -0.08 -0.04 7.69 7.97 2dawA1 GLN 106 H -0.15 0.59 -0.04 -0.55 8.47 8.32 2dawA1 GLN 106 HA -0.21 -0.01 0.39 -0.75 4.36 3.77 2dawA1 GLN 106 HB2 -0.11 0.17 0.23 -0.04 2.15 2.40 2dawA1 GLN 106 HB3 -0.15 -0.02 0.04 -0.04 2.02 1.84 2dawA1 GLN 106 HG2 -0.21 0.11 0.19 -0.04 2.40 2.45 2dawA1 GLN 106 HG3 -0.15 -0.01 0.06 -0.04 2.39 2.25 2dawA1 GLN 106 HE21 -0.04 -0.02 -0.12 -0.04 6.97 6.75 2dawA1 GLN 106 HE22 -0.08 0.09 -0.28 -0.04 7.69 7.38 2dawA1 LEU 107 H -0.11 0.45 -0.13 -0.55 8.37 8.03 2dawA1 LEU 107 HA -0.06 -0.05 0.36 -0.75 4.35 3.85 2dawA1 LEU 107 HB2 -0.10 0.22 0.18 -0.04 1.64 1.91 2dawA1 LEU 107 HB3 -0.04 -0.02 -0.00 -0.04 1.64 1.53 2dawA1 LEU 107 HG -0.01 0.03 0.08 -0.04 1.64 1.70 2dawA1 LEU 107 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 2dawA1 LEU 107 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 2dawA1 LEU 108 H -0.20 0.44 -0.16 -0.55 8.37 7.90 2dawA1 LEU 108 HA -0.01 -0.04 0.40 -0.75 4.35 3.95 2dawA1 LEU 108 HB2 -0.12 0.19 0.22 -0.04 1.64 1.89 2dawA1 LEU 108 HB3 0.20 -0.04 0.03 -0.04 1.64 1.79 2dawA1 LEU 108 HG -0.35 0.08 0.10 -0.04 1.64 1.43 2dawA1 LEU 108 HD13 -0.14 -0.02 -0.01 -0.04 0.93 0.72 2dawA1 LEU 108 HD23 0.04 -0.02 0.03 -0.04 0.89 0.89 2dawA1 LEU 109 H -0.37 0.50 -0.02 -0.55 8.37 7.93 2dawA1 LEU 109 HA -0.98 0.03 0.41 -0.75 4.35 3.05 2dawA1 LEU 109 HB2 -0.64 -0.02 0.10 -0.04 1.64 1.03 2dawA1 LEU 109 HB3 -0.29 -0.01 0.23 -0.04 1.64 1.53 2dawA1 LEU 109 HG -0.08 -0.03 -0.09 -0.04 1.64 1.40 2dawA1 LEU 109 HD13 -0.37 0.02 0.05 -0.04 0.93 0.60 2dawA1 LEU 109 HD23 -0.08 -0.03 -0.06 -0.04 0.89 0.68 2dawA1 ASN 110 H -0.17 0.59 0.10 -0.55 8.53 8.51 2dawA1 ASN 110 HA -0.06 -0.07 0.37 -0.75 4.76 4.25 2dawA1 ASN 110 HB2 -0.08 0.11 0.09 -0.04 2.88 2.97 2dawA1 ASN 110 HB3 -0.03 -0.01 0.01 -0.04 2.79 2.73 2dawA1 ASN 110 HD21 -0.20 0.11 0.13 -0.04 7.03 7.04 2dawA1 ASN 110 HD22 -0.37 0.18 0.18 -0.04 7.74 7.69 2dawA1 LYS 111 H -0.04 0.71 -0.09 -0.55 8.42 8.44 2dawA1 LYS 111 HA -0.01 -0.06 0.39 -0.75 4.32 3.89 2dawA1 LYS 111 HB2 0.00 0.19 0.17 -0.04 1.87 2.19 2dawA1 LYS 111 HB3 0.05 0.06 0.13 -0.04 1.79 1.99 2dawA1 LYS 111 HG2 0.03 -0.02 -0.06 -0.04 1.46 1.37 2dawA1 LYS 111 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 2dawA1 LYS 111 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 2dawA1 LYS 111 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 2dawA1 LYS 111 HE2 0.01 -0.03 0.00 -0.04 2.99 2.94 2dawA1 LYS 111 HE3 0.01 0.03 -0.07 -0.04 2.99 2.92 2dawA1 GLY 112 H 0.11 0.70 -0.01 -0.55 8.43 8.67 2dawA1 GLY 112 HA2 0.19 -0.05 0.38 -0.51 4.01 4.02 2dawA1 GLY 112 HA3 0.47 0.07 0.36 -0.51 4.01 4.40 2dawA1 LEU 113 H -0.03 0.55 -0.39 -0.55 8.37 7.94 2dawA1 LEU 113 HA -1.56 0.02 0.53 -0.75 4.35 2.59 2dawA1 LEU 113 HB2 -0.21 -0.01 0.02 -0.04 1.64 1.40 2dawA1 LEU 113 HB3 -0.13 0.16 0.22 -0.04 1.64 1.84 2dawA1 LEU 113 HG -0.23 -0.00 -0.40 -0.04 1.64 0.98 2dawA1 LEU 113 HD13 -0.22 -0.02 -0.07 -0.04 0.93 0.59 2dawA1 LEU 113 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.69 2dawA1 THR 114 H -0.13 0.74 0.20 -0.55 8.28 8.55 2dawA1 THR 114 HA -0.11 -0.05 0.34 -0.75 4.39 3.81 2dawA1 THR 114 HB -0.04 -0.02 0.02 -0.04 4.32 4.24 2dawA1 THR 114 HG23 -0.04 -0.04 0.05 -0.04 1.22 1.15 2dawA1 SER 115 H -0.07 0.52 -0.37 -0.55 8.46 7.99 2dawA1 SER 115 HA -0.03 0.01 0.38 -0.75 4.49 4.11 2dawA1 SER 115 HB2 0.02 0.14 0.06 -0.04 3.95 4.12 2dawA1 SER 115 HB3 0.03 -0.04 -0.03 -0.04 3.93 3.85 2dawA1 TYR 116 H -0.15 0.41 -0.10 -0.55 8.29 7.90 2dawA1 TYR 116 HA -0.08 -0.00 0.38 -0.75 4.56 4.10 2dawA1 TYR 116 HB2 -0.71 0.10 0.20 -0.04 3.06 2.61 2dawA1 TYR 116 HB3 -0.96 0.04 0.20 -0.04 2.98 2.21 2dawA1 TYR 116 HD2 -0.25 -0.01 -0.07 -0.04 7.15 6.77 2dawA1 TYR 116 HE2 0.18 -0.03 -0.15 -0.04 6.85 6.81 2dawA1 ILE 117 H -0.21 0.58 -0.25 -0.55 8.25 7.82 2dawA1 ILE 117 HA -0.54 0.01 0.47 -0.75 4.18 3.36 2dawA1 ILE 117 HB -0.16 0.16 -0.02 -0.04 1.89 1.83 2dawA1 ILE 117 HG12 -0.24 0.16 -0.16 -0.04 1.49 1.22 2dawA1 ILE 117 HG13 -0.17 -0.09 -0.14 -0.04 1.21 0.77 2dawA1 ILE 117 HG23 -0.21 -0.04 -0.03 -0.04 0.93 0.61 2dawA1 ILE 117 HD13 -0.29 -0.02 -0.17 -0.04 0.88 0.35 2dawA1 GLY 118 H -0.09 0.40 -0.35 -0.55 8.43 7.84 2dawA1 GLY 118 HA2 -0.03 0.03 0.58 -0.51 4.01 4.08 2dawA1 GLY 118 HA3 -0.03 -0.00 0.39 -0.51 4.01 3.86 2dawA1 THR 119 H 0.02 0.21 -0.81 -0.55 8.28 7.16 2dawA1 THR 119 HA -0.00 0.16 0.85 -0.75 4.39 4.64 2dawA1 THR 119 HB -0.02 -0.10 0.15 -0.04 4.32 4.31 2dawA1 THR 119 HG23 0.02 -0.03 -0.16 -0.04 1.22 1.00 2dawA1 PHE 120 H 0.16 0.23 -0.24 -0.55 8.34 7.93 2dawA1 PHE 120 HA -0.12 0.11 0.81 -0.75 4.62 4.67 2dawA1 PHE 120 HB2 -0.14 0.15 0.07 -0.04 3.15 3.20 2dawA1 PHE 120 HB3 -0.12 0.03 -0.03 -0.04 3.06 2.89 2dawA1 PHE 120 HD2 -0.21 0.02 -0.11 -0.04 7.28 6.95 2dawA1 PHE 120 HE2 -0.52 0.02 -0.00 -0.04 7.38 6.83 2dawA1 PHE 120 HZ -0.14 -0.06 -0.02 -0.04 7.32 7.06 2dawA1 ASP 121 H -0.07 0.06 0.11 -0.55 8.40 7.95 2dawA1 ASP 121 HA -0.07 0.22 0.61 -0.75 4.63 4.63 2dawA1 ASP 121 HB2 -0.10 -0.07 0.08 -0.04 2.71 2.58 2dawA1 ASP 121 HB3 -0.10 0.04 -0.11 -0.04 2.70 2.48 2dawA1 PRO 122 HA -0.25 0.11 0.21 -0.51 4.44 4.00 2dawA1 PRO 122 HB2 -0.79 -0.06 0.13 -0.04 2.28 1.52 2dawA1 PRO 122 HB3 -0.22 0.27 0.17 -0.04 2.02 2.21 2dawA1 PRO 122 HG2 -0.25 -0.02 0.14 -0.04 2.03 1.86 2dawA1 PRO 122 HG3 -0.14 0.05 0.11 -0.04 2.03 2.00 2dawA1 PRO 122 HD2 -0.12 0.03 0.17 -0.04 3.68 3.72 2dawA1 PRO 122 HD3 -0.10 0.25 0.20 -0.04 3.65 3.96 2dawA1 GLY 123 H -0.20 0.30 0.19 -0.55 8.43 8.17 2dawA1 GLY 123 HA2 -0.12 -0.01 0.33 -0.51 4.01 3.70 2dawA1 GLY 123 HA3 -0.15 0.09 0.38 -0.51 4.01 3.82 2dawA1 GLU 124 H -0.08 0.31 0.14 -0.55 8.60 8.42 2dawA1 GLU 124 HA -0.02 0.18 0.90 -0.75 4.29 4.60 2dawA1 GLU 124 HB2 0.06 -0.01 0.15 -0.04 2.09 2.24 2dawA1 GLU 124 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 2dawA1 GLU 124 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.28 2dawA1 GLU 124 HG3 0.10 0.08 -0.01 -0.04 2.34 2.48 2dawA1 LEU 125 H 0.03 0.11 0.17 -0.55 8.37 8.13 2dawA1 LEU 125 HA -0.10 0.12 0.57 -0.75 4.35 4.18 2dawA1 LEU 125 HB2 0.08 0.00 0.04 -0.04 1.64 1.72 2dawA1 LEU 125 HB3 0.15 -0.13 0.13 -0.04 1.64 1.75 2dawA1 LEU 125 HG 0.05 0.00 0.13 -0.04 1.64 1.78 2dawA1 LEU 125 HD13 0.08 -0.00 0.05 -0.04 0.93 1.01 2dawA1 LEU 125 HD23 0.11 0.04 0.02 -0.04 0.89 1.01 2dawA1 CYS 126 H 0.14 -0.01 0.25 -0.55 8.50 8.33 2dawA1 CYS 126 HA -0.50 0.29 0.94 -0.75 4.58 4.55 2dawA1 CYS 126 HB2 -0.09 -0.05 0.06 -0.04 2.97 2.85 2dawA1 CYS 126 HB3 -0.64 0.09 0.09 -0.04 2.97 2.47 2dawA1 VAL 127 H 0.15 0.06 0.20 -0.55 8.24 8.10 2dawA1 VAL 127 HA -0.02 0.11 0.38 -0.75 4.13 3.85 2dawA1 VAL 127 HB -0.04 0.05 0.09 -0.04 2.12 2.18 2dawA1 VAL 127 HG13 0.12 -0.02 -0.02 -0.04 0.97 1.01 2dawA1 VAL 127 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.87 2dawA1 CYS 128 H 0.06 0.03 -0.46 -0.55 8.50 7.59 2dawA1 CYS 128 HA 0.08 0.13 0.38 -0.75 4.58 4.42 2dawA1 CYS 128 HB2 0.08 -0.03 -0.10 -0.04 2.97 2.88 2dawA1 CYS 128 HB3 0.07 0.08 -0.06 -0.04 2.97 3.02 2dawA1 ALA 129 H 0.01 0.33 -0.46 -0.55 8.40 7.73 2dawA1 ALA 129 HA 0.20 0.13 0.68 -0.75 4.34 4.60 2dawA1 ALA 129 HB3 0.18 0.06 0.03 -0.04 1.41 1.64 2dawA1 ALA 130 H 0.04 0.32 -0.09 -0.55 8.40 8.12 2dawA1 ALA 130 HA 0.19 0.08 0.32 -0.75 4.34 4.18 2dawA1 ALA 130 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 2dawA1 ILE 131 H 0.13 0.29 -0.41 -0.55 8.25 7.70 2dawA1 ILE 131 HA 0.15 0.05 0.31 -0.75 4.18 3.94 2dawA1 ILE 131 HB 0.11 0.04 0.03 -0.04 1.89 2.03 2dawA1 ILE 131 HG12 0.23 -0.03 -0.05 -0.04 1.49 1.59 2dawA1 ILE 131 HG13 0.14 0.18 0.06 -0.04 1.21 1.54 2dawA1 ILE 131 HG23 0.19 -0.00 -0.12 -0.04 0.93 0.96 2dawA1 ILE 131 HD13 0.29 0.00 -0.05 -0.04 0.88 1.08 2dawA1 GLN 132 H 0.13 0.22 -0.19 -0.55 8.47 8.08 2dawA1 GLN 132 HA 0.06 0.03 0.35 -0.75 4.36 4.05 2dawA1 GLN 132 HB2 0.08 0.05 0.12 -0.04 2.15 2.35 2dawA1 GLN 132 HB3 0.15 0.07 0.06 -0.04 2.02 2.26 2dawA1 GLN 132 HG2 0.06 0.02 -0.01 -0.04 2.40 2.43 2dawA1 GLN 132 HG3 0.04 -0.02 -0.10 -0.04 2.39 2.27 2dawA1 GLN 132 HE21 0.00 -0.10 0.09 -0.04 6.97 6.92 2dawA1 GLN 132 HE22 0.00 0.02 0.01 -0.04 7.69 7.69 2dawA1 TRP 133 H 0.30 0.55 -0.24 -0.55 7.97 8.03 2dawA1 TRP 133 HA -0.13 -0.01 0.29 -0.75 4.62 4.02 2dawA1 TRP 133 HB2 -0.21 0.08 0.04 -0.04 3.23 3.10 2dawA1 TRP 133 HB3 -0.05 0.02 0.08 -0.04 3.23 3.24 2dawA1 TRP 133 HD1 -1.40 -0.02 -0.02 -0.04 7.22 5.73 2dawA1 TRP 133 HE1 -0.34 0.00 -0.02 -0.04 10.20 9.80 2dawA1 TRP 133 HE3 -0.01 0.01 -0.21 -0.04 7.59 7.33 2dawA1 TRP 133 HZ2 0.04 0.01 -0.10 -0.04 7.44 7.35 2dawA1 TRP 133 HZ3 0.01 -0.03 -0.10 -0.04 7.13 6.96 2dawA1 TRP 133 HH2 0.14 0.01 -0.17 -0.04 7.19 7.12 2dawA1 LEU 134 H 0.40 0.53 -0.24 -0.55 8.37 8.51 2dawA1 LEU 134 HA 0.07 0.08 0.20 -0.75 4.35 3.94 2dawA1 LEU 134 HB2 0.18 0.17 0.13 -0.04 1.64 2.08 2dawA1 LEU 134 HB3 0.11 -0.07 -0.11 -0.04 1.64 1.53 2dawA1 LEU 134 HG 0.50 0.01 -0.01 -0.04 1.64 2.11 2dawA1 LEU 134 HD13 0.11 -0.02 -0.11 -0.04 0.93 0.87 2dawA1 LEU 134 HD23 0.22 -0.01 -0.07 -0.04 0.89 0.98 2dawA1 GLN 135 H 0.05 0.48 -0.17 -0.55 8.47 8.29 2dawA1 GLN 135 HA -0.02 -0.07 0.28 -0.75 4.36 3.80 2dawA1 GLN 135 HB2 0.00 0.11 0.17 -0.04 2.15 2.39 2dawA1 GLN 135 HB3 -0.01 -0.07 -0.00 -0.04 2.02 1.90 2dawA1 GLN 135 HG2 0.04 -0.10 -0.05 -0.04 2.40 2.24 2dawA1 GLN 135 HG3 0.06 0.28 -0.02 -0.04 2.39 2.68 2dawA1 GLN 135 HE21 0.05 -0.11 -0.31 -0.04 6.97 6.56 2dawA1 GLN 135 HE22 0.05 0.08 -0.08 -0.04 7.69 7.70 2dawA1 ASP 136 H -0.08 0.64 -0.06 -0.55 8.40 8.35 2dawA1 ASP 136 HA -0.11 -0.04 0.41 -0.75 4.63 4.14 2dawA1 ASP 136 HB2 -0.09 -0.07 0.09 -0.04 2.71 2.60 2dawA1 ASP 136 HB3 -0.21 0.15 0.10 -0.04 2.70 2.70 2dawA1 ASN 137 H -0.38 0.67 -0.33 -0.55 8.53 7.95 2dawA1 ASN 137 HA -0.30 0.03 0.90 -0.75 4.76 4.62 2dawA1 ASN 137 HB2 -1.28 0.05 0.11 -0.04 2.88 1.73 2dawA1 ASN 137 HB3 -0.61 -0.09 0.12 -0.04 2.79 2.17 2dawA1 ASN 137 HD21 -1.85 0.27 0.03 -0.04 7.03 5.44 2dawA1 ASN 137 HD22 -0.84 -0.10 -0.02 -0.04 7.74 6.74 2dawA1 SER 138 H -0.11 0.27 -0.24 -0.55 8.46 7.83 2dawA1 SER 138 HA 0.15 0.12 0.89 -0.75 4.49 4.89 2dawA1 SER 138 HB2 0.01 -0.02 -0.22 -0.04 3.95 3.67 2dawA1 SER 138 HB3 -0.05 0.20 0.18 -0.04 3.93 4.21 2dawA1 ALA 139 H -0.06 0.25 0.17 -0.55 8.40 8.22 2dawA1 ALA 139 HA 0.01 0.06 0.57 -0.75 4.34 4.23 2dawA1 ALA 139 HB3 -0.06 0.06 0.15 -0.04 1.41 1.52 2dawA1 SER 140 H -0.09 0.13 -0.11 -0.55 8.46 7.85 2dawA1 SER 140 HA -0.10 0.05 0.29 -0.75 4.49 3.97 2dawA1 SER 140 HB2 -0.22 0.03 0.10 -0.04 3.95 3.81 2dawA1 SER 140 HB3 -0.46 0.04 -0.10 -0.04 3.93 3.36 2dawA1 TYR 141 H 0.07 0.07 -0.80 -0.55 8.29 7.08 2dawA1 TYR 141 HA -0.01 0.10 0.46 -0.75 4.56 4.36 2dawA1 TYR 141 HB2 0.08 0.09 0.05 -0.04 3.06 3.24 2dawA1 TYR 141 HB3 -0.05 -0.07 -0.07 -0.04 2.98 2.75 2dawA1 TYR 141 HD2 -0.03 0.05 -0.04 -0.04 7.15 7.08 2dawA1 TYR 141 HE2 -0.10 0.10 -0.07 -0.04 6.85 6.74 2dawA1 PHE 142 H 0.49 0.21 -0.01 -0.55 8.34 8.48 2dawA1 PHE 142 HA 0.04 -0.08 0.29 -0.75 4.62 4.12 2dawA1 PHE 142 HB2 0.02 0.04 0.23 -0.04 3.15 3.40 2dawA1 PHE 142 HB3 0.01 -0.04 -0.03 -0.04 3.06 2.96 2dawA1 PHE 142 HD2 0.03 0.16 0.05 -0.04 7.28 7.48 2dawA1 PHE 142 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.26 2dawA1 PHE 142 HZ -0.01 -0.10 -0.05 -0.04 7.32 7.12 2dawA1 LEU 143 H 0.15 0.59 -0.20 -0.55 8.37 8.36 2dawA1 LEU 143 HA 0.07 -0.12 0.33 -0.75 4.35 3.87 2dawA1 LEU 143 HB2 0.01 0.20 0.03 -0.04 1.64 1.84 2dawA1 LEU 143 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.52 2dawA1 LEU 143 HG 0.03 0.11 -0.10 -0.04 1.64 1.64 2dawA1 LEU 143 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 2dawA1 LEU 143 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2dawA1 ASN 144 H 0.05 0.08 0.30 -0.55 8.53 8.41 2dawA1 ASN 144 HA 0.03 0.15 0.79 -0.75 4.76 4.98 2dawA1 ASN 144 HB2 0.03 0.29 -0.10 -0.04 2.88 3.05 2dawA1 ASN 144 HB3 0.02 -0.09 -0.03 -0.04 2.79 2.65 2dawA1 ASN 144 HD21 0.01 -0.02 -0.12 -0.04 7.03 6.86 2dawA1 ASN 144 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.66 2dawA1 ARG 145 H 0.01 0.18 0.11 -0.55 8.46 8.21 2dawA1 ARG 145 HA 0.01 0.15 0.84 -0.75 4.34 4.58 2dawA1 ARG 145 HB2 0.01 0.02 0.08 -0.04 1.90 1.96 2dawA1 ARG 145 HB3 0.00 -0.00 0.23 -0.04 1.80 1.99 2dawA1 ARG 145 HG2 0.00 -0.01 0.00 -0.04 1.67 1.63 2dawA1 ARG 145 HG3 0.00 -0.01 -0.09 -0.04 1.67 1.53 2dawA1 ARG 145 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 2dawA1 ARG 145 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 2dawA1 LYS 146 H 0.01 0.33 0.09 -0.55 8.42 8.30 2dawA1 LYS 146 HA 0.00 0.13 0.80 -0.75 4.32 4.50 2dawA1 LYS 146 HB2 0.01 0.04 -0.21 -0.04 1.87 1.66 2dawA1 LYS 146 HB3 0.01 0.00 -0.02 -0.04 1.79 1.74 2dawA1 LYS 146 HG2 0.01 0.03 -0.45 -0.04 1.46 1.00 2dawA1 LYS 146 HG3 0.00 0.01 -0.03 -0.04 1.46 1.40 2dawA1 LYS 146 HD2 0.01 -0.02 -0.10 -0.04 1.69 1.54 2dawA1 LYS 146 HD3 0.01 0.03 -0.11 -0.04 1.68 1.56 2dawA1 LYS 146 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.88 2dawA1 LYS 146 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 2dawA1 LEU 147 H 0.00 0.18 0.08 -0.55 8.37 8.09 2dawA1 LEU 147 HA 0.01 0.03 0.61 -0.75 4.35 4.25 2dawA1 LEU 147 HB2 0.00 -0.02 0.11 -0.04 1.64 1.70 2dawA1 LEU 147 HB3 0.00 0.02 0.22 -0.04 1.64 1.84 2dawA1 LEU 147 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 2dawA1 LEU 147 HD13 0.00 0.00 -0.26 -0.04 0.93 0.63 2dawA1 LEU 147 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 2dawA1 VAL 148 H 0.01 0.13 0.32 -0.55 8.24 8.15 2dawA1 VAL 148 HA 0.01 0.22 0.88 -0.75 4.13 4.48 2dawA1 VAL 148 HB 0.01 -0.00 0.03 -0.04 2.12 2.12 2dawA1 VAL 148 HG13 0.01 0.04 -0.22 -0.04 0.97 0.76 2dawA1 VAL 148 HG23 0.02 -0.04 0.03 -0.04 0.95 0.91 2dawA1 SER 149 H 0.01 -0.09 0.19 -0.55 8.46 8.02 2dawA1 SER 149 HA 0.01 0.06 0.48 -0.75 4.49 4.29 2dawA1 SER 149 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 2dawA1 SER 149 HB3 0.01 0.00 0.14 -0.04 3.93 4.03 2dawA1 GLY 150 H 0.00 0.19 0.22 -0.55 8.43 8.31 2dawA1 GLY 150 HA2 0.00 0.03 0.45 -0.51 4.01 3.98 2dawA1 GLY 150 HA3 0.00 0.10 0.30 -0.51 4.01 3.91 2dawA1 PRO 151 HA 0.00 0.04 0.47 -0.51 4.44 4.44 2dawA1 PRO 151 HB2 0.00 0.09 0.03 -0.04 2.28 2.36 2dawA1 PRO 151 HB3 0.00 0.00 0.12 -0.04 2.02 2.11 2dawA1 PRO 151 HG2 0.00 0.04 0.01 -0.04 2.03 2.04 2dawA1 PRO 151 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2dawA1 PRO 151 HD2 0.00 0.13 0.21 -0.04 3.68 3.99 2dawA1 PRO 151 HD3 0.00 0.11 0.15 -0.04 3.65 3.87 2dawA1 SER 152 H 0.00 0.12 0.21 -0.55 8.46 8.25 2dawA1 SER 152 HA 0.00 0.24 0.91 -0.75 4.49 4.89 2dawA1 SER 152 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 2dawA1 SER 152 HB3 0.00 -0.03 0.00 -0.04 3.93 3.87 2dawA1 SER 153 H 0.00 0.24 0.11 -0.55 8.46 8.27 2dawA1 SER 153 HA 0.00 0.15 0.90 -0.75 4.49 4.78 2dawA1 SER 153 HB2 0.00 0.01 0.07 -0.04 3.95 4.00 2dawA1 SER 153 HB3 0.00 0.01 -0.03 -0.04 3.93 3.88 2dawA1 GLY 154 H 0.00 0.18 0.02 -0.55 8.43 8.09 2dawA1 GLY 154 HA2 0.00 0.05 0.19 -0.51 4.01 3.74 2dawA1 GLY 154 HA3 0.00 0.08 0.16 -0.51 4.01 3.74