============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 34 0.840 0.678 -2.195 2.333 -99.200 -91.000 HIS 44 0.900 -7.651 -13.238 23.129 -99.200 -91.000 PHE 48 1.000 -0.462 -7.092 14.845 -99.200 -91.000 TYR 59 0.840 -6.684 5.187 0.950 -99.200 -91.000 HIS 72 0.900 -9.676 -5.735 7.227 -99.200 -91.000 TYR 83 0.840 -8.382 0.722 -10.074 -99.200 -91.000 PHE 87 1.000 -15.251 -7.947 3.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmyA19 GLY 1 HA2 -0.01 -0.14 0.23 -0.51 4.01 3.58 2dmyA19 GLY 1 HA3 -0.01 -0.04 0.15 -0.51 4.01 3.60 2dmyA19 SER 2 H -0.01 0.01 0.06 -0.55 8.46 7.97 2dmyA19 SER 2 HA -0.02 0.16 0.33 -0.75 4.49 4.21 2dmyA19 SER 2 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.96 2dmyA19 SER 2 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 2dmyA19 SER 3 H -0.00 0.25 0.14 -0.55 8.46 8.30 2dmyA19 SER 3 HA 0.00 0.11 0.76 -0.75 4.49 4.61 2dmyA19 SER 3 HB2 0.01 -0.10 -0.01 -0.04 3.95 3.81 2dmyA19 SER 3 HB3 0.00 0.16 -0.19 -0.04 3.93 3.86 2dmyA19 GLY 4 H 0.01 0.12 0.12 -0.55 8.43 8.13 2dmyA19 GLY 4 HA2 0.01 0.19 0.66 -0.51 4.01 4.36 2dmyA19 GLY 4 HA3 0.01 0.01 0.33 -0.51 4.01 3.84 2dmyA19 SER 5 H 0.01 0.06 0.08 -0.55 8.46 8.05 2dmyA19 SER 5 HA 0.01 0.04 0.26 -0.75 4.49 4.05 2dmyA19 SER 5 HB2 0.02 0.12 -0.22 -0.04 3.95 3.83 2dmyA19 SER 5 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 2dmyA19 SER 6 H 0.01 -0.06 -0.49 -0.55 8.46 7.37 2dmyA19 SER 6 HA 0.00 0.06 0.46 -0.75 4.49 4.26 2dmyA19 SER 6 HB2 0.00 0.00 0.03 -0.04 3.95 3.94 2dmyA19 SER 6 HB3 0.00 -0.03 0.11 -0.04 3.93 3.98 2dmyA19 GLY 7 H -0.00 0.14 0.12 -0.55 8.43 8.14 2dmyA19 GLY 7 HA2 0.00 0.23 0.89 -0.51 4.01 4.63 2dmyA19 GLY 7 HA3 0.00 -0.02 0.35 -0.51 4.01 3.83 2dmyA19 ARG 8 H -0.01 0.18 0.10 -0.55 8.46 8.18 2dmyA19 ARG 8 HA -0.01 0.20 0.89 -0.75 4.34 4.67 2dmyA19 ARG 8 HB2 -0.00 0.03 0.09 -0.04 1.90 1.98 2dmyA19 ARG 8 HB3 -0.01 0.01 0.23 -0.04 1.80 1.98 2dmyA19 ARG 8 HG2 -0.01 -0.13 -0.03 -0.04 1.67 1.46 2dmyA19 ARG 8 HG3 -0.00 0.06 0.04 -0.04 1.67 1.72 2dmyA19 ARG 8 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 2dmyA19 ARG 8 HD3 -0.01 0.05 0.00 -0.04 3.22 3.23 2dmyA19 LYS 9 H -0.01 0.34 0.01 -0.55 8.42 8.20 2dmyA19 LYS 9 HA -0.02 0.16 0.62 -0.75 4.32 4.32 2dmyA19 LYS 9 HB2 -0.01 0.03 0.20 -0.04 1.87 2.04 2dmyA19 LYS 9 HB3 -0.01 -0.00 0.04 -0.04 1.79 1.77 2dmyA19 LYS 9 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 2dmyA19 LYS 9 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 2dmyA19 LYS 9 HD2 -0.01 -0.00 -0.33 -0.04 1.69 1.31 2dmyA19 LYS 9 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 2dmyA19 LYS 9 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2dmyA19 LYS 9 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 2dmyA19 ILE 10 H -0.02 0.06 -0.83 -0.55 8.25 6.92 2dmyA19 ILE 10 HA -0.01 0.21 0.75 -0.75 4.18 4.37 2dmyA19 ILE 10 HB -0.01 -0.01 0.11 -0.04 1.89 1.94 2dmyA19 ILE 10 HG12 -0.01 -0.12 -0.11 -0.04 1.49 1.21 2dmyA19 ILE 10 HG13 -0.01 0.03 0.00 -0.04 1.21 1.19 2dmyA19 ILE 10 HG23 -0.01 0.01 0.08 -0.04 0.93 0.96 2dmyA19 ILE 10 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 2dmyA19 LEU 11 H -0.03 0.32 -0.47 -0.55 8.37 7.64 2dmyA19 LEU 11 HA -0.02 0.14 0.76 -0.75 4.35 4.47 2dmyA19 LEU 11 HB2 -0.05 0.01 -0.01 -0.04 1.64 1.55 2dmyA19 LEU 11 HB3 -0.05 -0.04 -0.06 -0.04 1.64 1.45 2dmyA19 LEU 11 HG -0.03 0.06 -0.39 -0.04 1.64 1.25 2dmyA19 LEU 11 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.81 2dmyA19 LEU 11 HD23 -0.02 -0.01 0.08 -0.04 0.89 0.90 2dmyA19 ASP 12 H -0.03 0.27 0.14 -0.55 8.40 8.24 2dmyA19 ASP 12 HA -0.03 0.11 0.73 -0.75 4.63 4.68 2dmyA19 ASP 12 HB2 -0.02 0.03 -0.26 -0.04 2.71 2.42 2dmyA19 ASP 12 HB3 -0.02 -0.00 -0.05 -0.04 2.70 2.58 2dmyA19 SER 13 H -0.03 0.20 0.15 -0.55 8.46 8.23 2dmyA19 SER 13 HA -0.02 0.21 0.92 -0.75 4.49 4.85 2dmyA19 SER 13 HB2 -0.04 -0.06 -0.04 -0.04 3.95 3.77 2dmyA19 SER 13 HB3 -0.02 0.10 -0.03 -0.04 3.93 3.94 2dmyA19 LYS 14 H -0.01 0.16 0.15 -0.55 8.42 8.16 2dmyA19 LYS 14 HA -0.00 0.12 0.70 -0.75 4.32 4.39 2dmyA19 LYS 14 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 2dmyA19 LYS 14 HB3 0.00 0.02 -0.00 -0.04 1.79 1.77 2dmyA19 LYS 14 HG2 -0.00 -0.03 -0.03 -0.04 1.46 1.35 2dmyA19 LYS 14 HG3 0.00 0.04 0.01 -0.04 1.46 1.46 2dmyA19 LYS 14 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2dmyA19 LYS 14 HD3 -0.00 0.02 -0.07 -0.04 1.68 1.59 2dmyA19 LYS 14 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 2dmyA19 LYS 14 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.89 2dmyA19 ALA 15 H -0.00 0.26 0.21 -0.55 8.40 8.33 2dmyA19 ALA 15 HA 0.02 0.18 0.70 -0.75 4.34 4.49 2dmyA19 ALA 15 HB3 -0.01 -0.03 -0.05 -0.04 1.41 1.29 2dmyA19 ILE 16 H 0.04 0.26 0.04 -0.55 8.25 8.03 2dmyA19 ILE 16 HA 0.02 0.18 0.98 -0.75 4.18 4.61 2dmyA19 ILE 16 HB 0.04 0.04 0.18 -0.04 1.89 2.10 2dmyA19 ILE 16 HG12 0.02 0.06 -0.08 -0.04 1.49 1.44 2dmyA19 ILE 16 HG13 0.02 -0.16 -0.31 -0.04 1.21 0.72 2dmyA19 ILE 16 HG23 0.02 0.02 -0.04 -0.04 0.93 0.89 2dmyA19 ILE 16 HD13 0.02 0.02 -0.03 -0.04 0.88 0.85 2dmyA19 ASP 17 H 0.01 0.20 0.06 -0.55 8.40 8.13 2dmyA19 ASP 17 HA 0.01 0.02 0.31 -0.75 4.63 4.22 2dmyA19 ASP 17 HB2 0.05 0.13 0.36 -0.04 2.71 3.22 2dmyA19 ASP 17 HB3 0.03 0.03 0.17 -0.04 2.70 2.89 2dmyA19 LEU 18 H 0.00 -0.06 -0.17 -0.55 8.37 7.60 2dmyA19 LEU 18 HA -0.03 0.36 0.92 -0.75 4.35 4.84 2dmyA19 LEU 18 HB2 -0.02 -0.13 0.02 -0.04 1.64 1.46 2dmyA19 LEU 18 HB3 -0.09 0.10 -0.05 -0.04 1.64 1.56 2dmyA19 LEU 18 HG 0.05 -0.07 -0.49 -0.04 1.64 1.09 2dmyA19 LEU 18 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 2dmyA19 LEU 18 HD23 0.07 0.08 -0.10 -0.04 0.89 0.90 2dmyA19 MET 19 H -0.02 0.07 0.06 -0.55 8.47 8.03 2dmyA19 MET 19 HA -0.05 0.10 0.30 -0.75 4.52 4.12 2dmyA19 MET 19 HB2 -0.03 0.07 0.08 -0.04 2.15 2.23 2dmyA19 MET 19 HB3 -0.03 0.03 0.11 -0.04 2.03 2.10 2dmyA19 MET 19 HG2 -0.02 0.06 -0.29 -0.04 2.63 2.34 2dmyA19 MET 19 HG3 -0.02 0.09 -0.04 -0.04 2.56 2.55 2dmyA19 MET 19 HE3 -0.00 -0.04 -0.01 -0.04 2.10 2.01 2dmyA19 ASN 20 H -0.02 -0.10 -1.03 -0.55 8.53 6.83 2dmyA19 ASN 20 HA -0.02 0.03 0.27 -0.75 4.76 4.29 2dmyA19 ASN 20 HB2 -0.01 0.05 -0.13 -0.04 2.88 2.75 2dmyA19 ASN 20 HB3 -0.01 0.13 -0.10 -0.04 2.79 2.77 2dmyA19 ASN 20 HD21 0.01 0.13 -0.04 -0.04 7.03 7.09 2dmyA19 ASN 20 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 2dmyA19 ALA 21 H -0.04 0.36 -0.09 -0.55 8.40 8.09 2dmyA19 ALA 21 HA -0.05 0.07 0.26 -0.75 4.34 3.87 2dmyA19 ALA 21 HB3 -0.07 0.05 0.01 -0.04 1.41 1.35 2dmyA19 LEU 22 H -0.06 0.17 -0.33 -0.55 8.37 7.60 2dmyA19 LEU 22 HA -0.05 0.02 0.33 -0.75 4.35 3.89 2dmyA19 LEU 22 HB2 -0.06 0.28 0.18 -0.04 1.64 2.00 2dmyA19 LEU 22 HB3 -0.05 -0.02 -0.03 -0.04 1.64 1.51 2dmyA19 LEU 22 HG -0.11 -0.04 0.01 -0.04 1.64 1.45 2dmyA19 LEU 22 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 2dmyA19 LEU 22 HD23 -0.21 -0.02 -0.15 -0.04 0.89 0.48 2dmyA19 MET 23 H -0.03 0.41 -0.04 -0.55 8.47 8.26 2dmyA19 MET 23 HA -0.02 -0.00 0.49 -0.75 4.52 4.24 2dmyA19 MET 23 HB2 -0.02 0.11 0.18 -0.04 2.15 2.38 2dmyA19 MET 23 HB3 -0.02 -0.02 0.00 -0.04 2.03 1.95 2dmyA19 MET 23 HG2 -0.01 -0.01 0.04 -0.04 2.63 2.60 2dmyA19 MET 23 HG3 -0.02 -0.03 0.03 -0.04 2.56 2.50 2dmyA19 MET 23 HE3 -0.02 0.01 -0.09 -0.04 2.10 1.95 2dmyA19 ARG 24 H -0.04 0.70 -0.12 -0.55 8.46 8.44 2dmyA19 ARG 24 HA -0.07 0.00 0.36 -0.75 4.34 3.88 2dmyA19 ARG 24 HB2 -0.06 0.02 -0.01 -0.04 1.90 1.81 2dmyA19 ARG 24 HB3 -0.11 -0.00 -0.06 -0.04 1.80 1.59 2dmyA19 ARG 24 HG2 -0.01 0.09 -0.07 -0.04 1.67 1.64 2dmyA19 ARG 24 HG3 -0.03 -0.01 -0.01 -0.04 1.67 1.57 2dmyA19 ARG 24 HD2 -0.03 -0.08 -0.12 -0.04 3.22 2.95 2dmyA19 ARG 24 HD3 -0.02 -0.13 -0.29 -0.04 3.22 2.74 2dmyA19 LEU 25 H -0.05 0.41 -0.53 -0.55 8.37 7.65 2dmyA19 LEU 25 HA -0.11 0.08 0.56 -0.75 4.35 4.13 2dmyA19 LEU 25 HB2 -0.03 0.05 0.03 -0.04 1.64 1.64 2dmyA19 LEU 25 HB3 0.04 0.07 0.06 -0.04 1.64 1.78 2dmyA19 LEU 25 HG -0.02 0.02 -0.03 -0.04 1.64 1.57 2dmyA19 LEU 25 HD13 -0.12 -0.01 -0.01 -0.04 0.93 0.76 2dmyA19 LEU 25 HD23 0.15 -0.03 -0.06 -0.04 0.89 0.91 2dmyA19 ASN 26 H -0.02 0.34 -0.02 -0.55 8.53 8.28 2dmyA19 ASN 26 HA -0.02 0.37 0.42 -0.75 4.76 4.78 2dmyA19 ASN 26 HB2 -0.00 0.04 0.19 -0.04 2.88 3.07 2dmyA19 ASN 26 HB3 -0.00 -0.05 -0.06 -0.04 2.79 2.64 2dmyA19 ASN 26 HD21 0.03 0.04 -0.01 -0.04 7.03 7.05 2dmyA19 ASN 26 HD22 0.10 -0.06 0.00 -0.04 7.74 7.75 2dmyA19 GLN 27 H -0.04 0.68 0.00 -0.55 8.47 8.57 2dmyA19 GLN 27 HA -0.02 -0.03 0.27 -0.75 4.36 3.83 2dmyA19 GLN 27 HB2 -0.03 -0.05 0.00 -0.04 2.15 2.04 2dmyA19 GLN 27 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 2dmyA19 GLN 27 HG2 -0.08 -0.01 0.01 -0.04 2.40 2.27 2dmyA19 GLN 27 HG3 -0.10 0.06 -0.21 -0.04 2.39 2.10 2dmyA19 GLN 27 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.83 2dmyA19 GLN 27 HE22 -0.13 0.06 -0.04 -0.04 7.69 7.54 2dmyA19 ILE 28 H -0.08 0.10 -0.81 -0.55 8.25 6.91 2dmyA19 ILE 28 HA -0.04 0.09 0.69 -0.75 4.18 4.17 2dmyA19 ILE 28 HB -0.08 -0.04 -0.04 -0.04 1.89 1.69 2dmyA19 ILE 28 HG12 -0.18 0.25 0.04 -0.04 1.49 1.55 2dmyA19 ILE 28 HG13 -0.10 0.14 0.03 -0.04 1.21 1.24 2dmyA19 ILE 28 HG23 -0.18 0.01 -0.06 -0.04 0.93 0.66 2dmyA19 ILE 28 HD13 -0.26 -0.05 -0.02 -0.04 0.88 0.51 2dmyA19 ARG 29 H -0.06 0.24 -0.18 -0.55 8.46 7.91 2dmyA19 ARG 29 HA -0.03 0.18 0.93 -0.75 4.34 4.67 2dmyA19 ARG 29 HB2 -0.05 -0.01 0.19 -0.04 1.90 1.99 2dmyA19 ARG 29 HB3 -0.04 -0.02 0.05 -0.04 1.80 1.75 2dmyA19 ARG 29 HG2 -0.06 -0.10 -0.32 -0.04 1.67 1.15 2dmyA19 ARG 29 HG3 -0.05 -0.08 -0.02 -0.04 1.67 1.49 2dmyA19 ARG 29 HD2 -0.01 -0.07 -0.06 -0.04 3.22 3.04 2dmyA19 ARG 29 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.12 2dmyA19 PRO 30 HA -0.02 -0.05 0.45 -0.51 4.44 4.31 2dmyA19 PRO 30 HB2 -0.01 -0.04 -0.05 -0.04 2.28 2.14 2dmyA19 PRO 30 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 2dmyA19 PRO 30 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.02 2dmyA19 PRO 30 HG3 -0.01 0.02 0.02 -0.04 2.03 2.01 2dmyA19 PRO 30 HD2 -0.02 0.08 0.16 -0.04 3.68 3.86 2dmyA19 PRO 30 HD3 -0.02 0.25 -0.30 -0.04 3.65 3.54 2dmyA19 GLY 31 H -0.01 0.04 0.17 -0.55 8.43 8.08 2dmyA19 GLY 31 HA2 -0.02 -0.04 0.38 -0.51 4.01 3.82 2dmyA19 GLY 31 HA3 -0.02 0.08 0.49 -0.51 4.01 4.05 2dmyA19 LEU 32 H -0.04 -0.01 0.11 -0.55 8.37 7.88 2dmyA19 LEU 32 HA -0.15 0.24 0.72 -0.75 4.35 4.41 2dmyA19 LEU 32 HB2 -0.14 -0.08 0.04 -0.04 1.64 1.42 2dmyA19 LEU 32 HB3 -0.58 -0.08 -0.04 -0.04 1.64 0.90 2dmyA19 LEU 32 HG -0.08 0.26 -0.21 -0.04 1.64 1.57 2dmyA19 LEU 32 HD13 -0.00 0.02 -0.15 -0.04 0.93 0.76 2dmyA19 LEU 32 HD23 -0.15 -0.02 -0.04 -0.04 0.89 0.64 2dmyA19 GLN 33 H -0.29 0.20 0.09 -0.55 8.47 7.93 2dmyA19 GLN 33 HA -0.10 0.12 0.89 -0.75 4.36 4.52 2dmyA19 GLN 33 HB2 -0.04 -0.01 -0.04 -0.04 2.15 2.02 2dmyA19 GLN 33 HB3 -0.06 0.11 -0.15 -0.04 2.02 1.88 2dmyA19 GLN 33 HG2 -0.11 -0.05 0.16 -0.04 2.40 2.36 2dmyA19 GLN 33 HG3 -0.06 -0.07 0.10 -0.04 2.39 2.32 2dmyA19 GLN 33 HE21 -0.03 -0.10 0.03 -0.04 6.97 6.82 2dmyA19 GLN 33 HE22 -0.02 0.04 0.00 -0.04 7.69 7.67 2dmyA19 TYR 34 H 0.07 0.17 0.05 -0.55 8.29 8.03 2dmyA19 TYR 34 HA 0.01 0.33 0.90 -0.75 4.56 5.06 2dmyA19 TYR 34 HB2 0.00 -0.03 0.10 -0.04 3.06 3.09 2dmyA19 TYR 34 HB3 0.01 -0.04 -0.01 -0.04 2.98 2.90 2dmyA19 TYR 34 HD2 -0.00 0.02 -0.11 -0.04 7.15 7.01 2dmyA19 TYR 34 HE2 -0.03 0.01 -0.10 -0.04 6.85 6.69 2dmyA19 LYS 35 H 0.09 0.52 0.35 -0.55 8.42 8.82 2dmyA19 LYS 35 HA 0.07 0.15 0.84 -0.75 4.32 4.61 2dmyA19 LYS 35 HB2 0.03 0.04 -0.04 -0.04 1.87 1.86 2dmyA19 LYS 35 HB3 0.04 0.03 0.08 -0.04 1.79 1.89 2dmyA19 LYS 35 HG2 0.04 0.01 -0.50 -0.04 1.46 0.97 2dmyA19 LYS 35 HG3 0.03 0.00 -0.07 -0.04 1.46 1.38 2dmyA19 LYS 35 HD2 0.02 -0.02 -0.12 -0.04 1.69 1.54 2dmyA19 LYS 35 HD3 0.02 0.04 -0.20 -0.04 1.68 1.49 2dmyA19 LYS 35 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 2dmyA19 LYS 35 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 2dmyA19 LEU 36 H 0.06 0.17 0.07 -0.55 8.37 8.12 2dmyA19 LEU 36 HA 0.07 0.30 0.83 -0.75 4.35 4.79 2dmyA19 LEU 36 HB2 0.10 -0.04 0.01 -0.04 1.64 1.68 2dmyA19 LEU 36 HB3 0.05 0.00 0.12 -0.04 1.64 1.78 2dmyA19 LEU 36 HG 0.03 0.08 -0.17 -0.04 1.64 1.55 2dmyA19 LEU 36 HD13 0.22 -0.07 -0.38 -0.04 0.93 0.66 2dmyA19 LEU 36 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 2dmyA19 LEU 37 H 0.04 0.34 0.11 -0.55 8.37 8.32 2dmyA19 LEU 37 HA 0.02 -0.01 0.27 -0.75 4.35 3.88 2dmyA19 LEU 37 HB2 0.02 -0.03 0.06 -0.04 1.64 1.65 2dmyA19 LEU 37 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 2dmyA19 LEU 37 HG 0.04 0.07 -0.13 -0.04 1.64 1.58 2dmyA19 LEU 37 HD13 0.03 0.01 -0.09 -0.04 0.93 0.84 2dmyA19 LEU 37 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2dmyA19 SER 38 H -0.00 0.23 -0.11 -0.55 8.46 8.04 2dmyA19 SER 38 HA -0.04 0.11 0.41 -0.75 4.49 4.22 2dmyA19 SER 38 HB2 -0.02 0.22 -0.16 -0.04 3.95 3.95 2dmyA19 SER 38 HB3 -0.03 -0.07 -0.16 -0.04 3.93 3.64 2dmyA19 GLN 39 H -0.09 0.22 0.14 -0.55 8.47 8.20 2dmyA19 GLN 39 HA -0.19 0.45 1.08 -0.75 4.36 4.94 2dmyA19 GLN 39 HB2 -0.36 -0.06 -0.14 -0.04 2.15 1.56 2dmyA19 GLN 39 HB3 -0.26 -0.01 0.06 -0.04 2.02 1.77 2dmyA19 GLN 39 HG2 -0.42 0.04 -0.18 -0.04 2.40 1.79 2dmyA19 GLN 39 HG3 -1.12 -0.08 -0.32 -0.04 2.39 0.83 2dmyA19 GLN 39 HE21 -0.26 0.05 -0.25 -0.04 6.97 6.47 2dmyA19 GLN 39 HE22 -0.20 -0.01 -0.11 -0.04 7.69 7.33 2dmyA19 SER 40 H -0.13 0.36 0.29 -0.55 8.46 8.43 2dmyA19 SER 40 HA -0.08 0.21 0.90 -0.75 4.49 4.76 2dmyA19 SER 40 HB2 -0.05 -0.01 -0.15 -0.04 3.95 3.70 2dmyA19 SER 40 HB3 -0.05 0.01 -0.02 -0.04 3.93 3.84 2dmyA19 GLY 41 H -0.05 0.10 0.17 -0.55 8.43 8.10 2dmyA19 GLY 41 HA2 -0.05 -0.02 0.33 -0.51 4.01 3.77 2dmyA19 GLY 41 HA3 -0.07 0.30 0.92 -0.51 4.01 4.65 2dmyA19 PRO 42 HA -0.02 0.11 0.40 -0.51 4.44 4.41 2dmyA19 PRO 42 HB2 -0.10 -0.23 0.09 -0.04 2.28 2.01 2dmyA19 PRO 42 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 2dmyA19 PRO 42 HG2 -0.38 -0.15 -0.04 -0.04 2.03 1.42 2dmyA19 PRO 42 HG3 -0.19 0.09 0.07 -0.04 2.03 1.95 2dmyA19 PRO 42 HD2 -0.11 0.48 0.18 -0.04 3.68 4.19 2dmyA19 PRO 42 HD3 -0.06 0.09 0.16 -0.04 3.65 3.79 2dmyA19 VAL 43 H 0.03 0.12 0.15 -0.55 8.24 7.99 2dmyA19 VAL 43 HA 0.00 0.20 0.52 -0.75 4.13 4.10 2dmyA19 VAL 43 HB 0.02 0.01 0.10 -0.04 2.12 2.22 2dmyA19 VAL 43 HG13 0.08 -0.01 -0.03 -0.04 0.97 0.96 2dmyA19 VAL 43 HG23 0.04 0.02 0.03 -0.04 0.95 0.99 2dmyA19 HIS 44 H 0.06 -0.05 -0.05 -0.55 8.41 7.83 2dmyA19 HIS 44 HA 0.03 0.19 0.71 -0.75 4.63 4.80 2dmyA19 HIS 44 HB2 0.01 0.04 0.10 -0.04 3.26 3.37 2dmyA19 HIS 44 HB3 0.01 -0.05 0.07 -0.04 3.20 3.19 2dmyA19 HIS 44 HD2 0.01 0.02 -0.19 -0.04 6.97 6.77 2dmyA19 HIS 44 HE1 0.01 0.01 0.00 -0.04 7.75 7.72 2dmyA19 ALA 45 H -0.46 -0.14 -0.40 -0.55 8.40 6.85 2dmyA19 ALA 45 HA -0.14 0.26 0.84 -0.75 4.34 4.55 2dmyA19 ALA 45 HB3 -0.48 -0.03 0.08 -0.04 1.41 0.93 2dmyA19 PRO 46 HA -0.09 0.12 0.30 -0.51 4.44 4.26 2dmyA19 PRO 46 HB2 -0.18 -0.10 -0.19 -0.04 2.28 1.77 2dmyA19 PRO 46 HB3 -0.07 0.10 -0.04 -0.04 2.02 1.97 2dmyA19 PRO 46 HG2 0.30 0.02 -0.02 -0.04 2.03 2.30 2dmyA19 PRO 46 HG3 0.17 0.06 -0.03 -0.04 2.03 2.18 2dmyA19 PRO 46 HD2 0.02 0.23 -0.37 -0.04 3.68 3.52 2dmyA19 PRO 46 HD3 -0.02 -0.03 -0.90 -0.04 3.65 2.66 2dmyA19 VAL 47 H -0.13 0.56 0.24 -0.55 8.24 8.36 2dmyA19 VAL 47 HA 0.02 0.34 0.90 -0.75 4.13 4.64 2dmyA19 VAL 47 HB -0.06 -0.15 0.28 -0.04 2.12 2.14 2dmyA19 VAL 47 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 2dmyA19 VAL 47 HG23 -0.03 -0.00 -0.11 -0.04 0.95 0.77 2dmyA19 PHE 48 H 0.23 0.51 0.03 -0.55 8.34 8.56 2dmyA19 PHE 48 HA -0.03 0.14 0.62 -0.75 4.62 4.60 2dmyA19 PHE 48 HB2 -0.06 -0.02 -0.23 -0.04 3.15 2.80 2dmyA19 PHE 48 HB3 -0.04 -0.01 -0.16 -0.04 3.06 2.80 2dmyA19 PHE 48 HD2 -0.03 0.13 -0.22 -0.04 7.28 7.11 2dmyA19 PHE 48 HE2 -0.02 0.09 -0.06 -0.04 7.38 7.35 2dmyA19 PHE 48 HZ -0.02 0.05 -0.03 -0.04 7.32 7.27 2dmyA19 THR 49 H -0.01 0.54 0.28 -0.55 8.28 8.54 2dmyA19 THR 49 HA 0.04 0.04 0.67 -0.75 4.39 4.39 2dmyA19 THR 49 HB 0.01 -0.08 0.26 -0.04 4.32 4.47 2dmyA19 THR 49 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.07 2dmyA19 MET 50 H 0.05 0.42 0.17 -0.55 8.47 8.57 2dmyA19 MET 50 HA 0.08 0.25 0.79 -0.75 4.52 4.89 2dmyA19 MET 50 HB2 0.03 0.10 -0.05 -0.04 2.15 2.18 2dmyA19 MET 50 HB3 0.08 -0.00 -0.09 -0.04 2.03 1.98 2dmyA19 MET 50 HG2 0.07 -0.04 -0.26 -0.04 2.63 2.35 2dmyA19 MET 50 HG3 -0.03 -0.10 -0.10 -0.04 2.56 2.28 2dmyA19 MET 50 HE3 0.09 -0.03 -0.19 -0.04 2.10 1.92 2dmyA19 SER 51 H 0.13 0.28 0.27 -0.55 8.46 8.60 2dmyA19 SER 51 HA 0.13 0.18 0.73 -0.75 4.49 4.77 2dmyA19 SER 51 HB2 0.07 0.09 0.11 -0.04 3.95 4.18 2dmyA19 SER 51 HB3 0.07 -0.00 -0.09 -0.04 3.93 3.86 2dmyA19 VAL 52 H 0.16 0.39 0.27 -0.55 8.24 8.52 2dmyA19 VAL 52 HA -0.00 0.23 0.91 -0.75 4.13 4.52 2dmyA19 VAL 52 HB 0.24 -0.06 -0.21 -0.04 2.12 2.05 2dmyA19 VAL 52 HG13 0.11 -0.00 -0.20 -0.04 0.97 0.84 2dmyA19 VAL 52 HG23 -0.26 0.05 -0.06 -0.04 0.95 0.63 2dmyA19 ASP 53 H -0.03 0.23 0.14 -0.55 8.40 8.20 2dmyA19 ASP 53 HA 0.08 0.21 0.87 -0.75 4.63 5.04 2dmyA19 ASP 53 HB2 0.01 -0.03 -0.08 -0.04 2.71 2.57 2dmyA19 ASP 53 HB3 0.01 0.01 -0.06 -0.04 2.70 2.62 2dmyA19 VAL 54 H 0.15 0.62 0.10 -0.55 8.24 8.57 2dmyA19 VAL 54 HA 0.03 0.16 0.87 -0.75 4.13 4.44 2dmyA19 VAL 54 HB 0.16 0.06 0.03 -0.04 2.12 2.32 2dmyA19 VAL 54 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 2dmyA19 VAL 54 HG23 -0.01 0.03 -0.26 -0.04 0.95 0.67 2dmyA19 ASP 55 H 0.03 0.22 0.11 -0.55 8.40 8.21 2dmyA19 ASP 55 HA 0.03 0.04 0.32 -0.75 4.63 4.27 2dmyA19 ASP 55 HB2 0.06 -0.01 -0.11 -0.04 2.71 2.61 2dmyA19 ASP 55 HB3 0.07 0.12 0.10 -0.04 2.70 2.95 2dmyA19 GLY 56 H 0.03 0.04 -0.34 -0.55 8.43 7.61 2dmyA19 GLY 56 HA2 0.01 -0.03 0.19 -0.51 4.01 3.67 2dmyA19 GLY 56 HA3 0.01 0.07 0.35 -0.51 4.01 3.94 2dmyA19 THR 57 H 0.05 0.23 -0.52 -0.55 8.28 7.49 2dmyA19 THR 57 HA -0.09 0.13 0.92 -0.75 4.39 4.60 2dmyA19 THR 57 HB 0.14 -0.02 0.14 -0.04 4.32 4.54 2dmyA19 THR 57 HG23 -0.41 -0.01 -0.08 -0.04 1.22 0.68 2dmyA19 THR 58 H -0.09 0.18 0.05 -0.55 8.28 7.88 2dmyA19 THR 58 HA 0.06 0.26 0.83 -0.75 4.39 4.79 2dmyA19 THR 58 HB -0.04 -0.01 0.14 -0.04 4.32 4.37 2dmyA19 THR 58 HG23 0.02 0.00 -0.14 -0.04 1.22 1.06 2dmyA19 TYR 59 H 0.27 0.65 0.45 -0.55 8.29 9.11 2dmyA19 TYR 59 HA 0.03 0.19 0.81 -0.75 4.56 4.84 2dmyA19 TYR 59 HB2 0.05 -0.09 0.07 -0.04 3.06 3.05 2dmyA19 TYR 59 HB3 0.04 -0.02 0.04 -0.04 2.98 3.00 2dmyA19 TYR 59 HD2 0.03 0.04 -0.02 -0.04 7.15 7.16 2dmyA19 TYR 59 HE2 0.02 0.10 -0.10 -0.04 6.85 6.82 2dmyA19 GLU 60 H 0.16 0.24 0.15 -0.55 8.60 8.60 2dmyA19 GLU 60 HA 0.10 0.28 0.90 -0.75 4.29 4.82 2dmyA19 GLU 60 HB2 0.05 -0.02 0.07 -0.04 2.09 2.15 2dmyA19 GLU 60 HB3 0.05 -0.01 0.00 -0.04 1.99 1.99 2dmyA19 GLU 60 HG2 0.05 0.03 -0.04 -0.04 2.34 2.33 2dmyA19 GLU 60 HG3 0.05 -0.02 -0.91 -0.04 2.34 1.42 2dmyA19 ALA 61 H 0.09 0.50 0.14 -0.55 8.40 8.57 2dmyA19 ALA 61 HA 0.09 0.13 0.76 -0.75 4.34 4.57 2dmyA19 ALA 61 HB3 0.12 -0.01 -0.12 -0.04 1.41 1.36 2dmyA19 SER 62 H 0.07 0.18 0.14 -0.55 8.46 8.31 2dmyA19 SER 62 HA 0.02 0.33 1.05 -0.75 4.49 5.14 2dmyA19 SER 62 HB2 0.02 0.01 -0.29 -0.04 3.95 3.65 2dmyA19 SER 62 HB3 0.03 -0.05 -0.05 -0.04 3.93 3.82 2dmyA19 GLY 63 H 0.00 0.38 0.24 -0.55 8.43 8.51 2dmyA19 GLY 63 HA2 -0.09 0.21 0.70 -0.51 4.01 4.32 2dmyA19 GLY 63 HA3 -0.27 -0.05 0.34 -0.51 4.01 3.53 2dmyA19 PRO 64 HA 0.02 0.26 0.46 -0.51 4.44 4.67 2dmyA19 PRO 64 HB2 -0.00 0.04 0.06 -0.04 2.28 2.33 2dmyA19 PRO 64 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 2dmyA19 PRO 64 HG2 -0.06 -0.05 0.03 -0.04 2.03 1.91 2dmyA19 PRO 64 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 2dmyA19 PRO 64 HD2 -0.18 0.03 0.22 -0.04 3.68 3.70 2dmyA19 PRO 64 HD3 -0.05 0.19 0.19 -0.04 3.65 3.94 2dmyA19 SER 65 H -0.06 0.08 -0.33 -0.55 8.46 7.60 2dmyA19 SER 65 HA -0.20 0.22 0.43 -0.75 4.49 4.19 2dmyA19 SER 65 HB2 -0.15 -0.11 -0.15 -0.04 3.95 3.51 2dmyA19 SER 65 HB3 -0.30 -0.14 0.11 -0.04 3.93 3.56 2dmyA19 LYS 66 H -0.94 0.25 0.12 -0.55 8.42 7.30 2dmyA19 LYS 66 HA -0.21 0.13 0.45 -0.75 4.32 3.93 2dmyA19 LYS 66 HB2 -0.78 0.06 0.12 -0.04 1.87 1.23 2dmyA19 LYS 66 HB3 -0.31 0.01 0.08 -0.04 1.79 1.52 2dmyA19 LYS 66 HG2 -0.11 -0.02 -0.11 -0.04 1.46 1.18 2dmyA19 LYS 66 HG3 -0.01 0.02 -0.04 -0.04 1.46 1.38 2dmyA19 LYS 66 HD2 -0.10 0.00 -0.03 -0.04 1.69 1.53 2dmyA19 LYS 66 HD3 -0.00 0.07 -0.05 -0.04 1.68 1.66 2dmyA19 LYS 66 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.89 2dmyA19 LYS 66 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 2dmyA19 LYS 67 H -0.25 0.13 -0.03 -0.55 8.42 7.72 2dmyA19 LYS 67 HA -0.14 0.11 0.28 -0.75 4.32 3.81 2dmyA19 LYS 67 HB2 -0.10 0.05 -0.06 -0.04 1.87 1.71 2dmyA19 LYS 67 HB3 -0.12 0.08 0.05 -0.04 1.79 1.75 2dmyA19 LYS 67 HG2 -0.17 -0.10 -0.05 -0.04 1.46 1.10 2dmyA19 LYS 67 HG3 -0.12 -0.00 -0.17 -0.04 1.46 1.13 2dmyA19 LYS 67 HD2 -0.08 0.04 -0.13 -0.04 1.69 1.48 2dmyA19 LYS 67 HD3 -0.07 -0.01 -0.15 -0.04 1.68 1.41 2dmyA19 LYS 67 HE2 -0.09 0.04 -0.14 -0.04 2.99 2.76 2dmyA19 LYS 67 HE3 -0.12 -0.02 -0.06 -0.04 2.99 2.75 2dmyA19 THR 68 H -0.17 -0.00 -0.67 -0.55 8.28 6.88 2dmyA19 THR 68 HA -0.11 0.09 0.48 -0.75 4.39 4.09 2dmyA19 THR 68 HB -0.23 -0.01 0.05 -0.04 4.32 4.09 2dmyA19 THR 68 HG23 -0.26 0.01 -0.09 -0.04 1.22 0.84 2dmyA19 ALA 69 H -0.19 0.49 0.06 -0.55 8.40 8.21 2dmyA19 ALA 69 HA -0.19 0.03 0.26 -0.75 4.34 3.68 2dmyA19 ALA 69 HB3 -0.04 0.07 0.24 -0.04 1.41 1.64 2dmyA19 LYS 70 H -0.16 0.48 -0.15 -0.55 8.42 8.04 2dmyA19 LYS 70 HA -0.29 -0.03 0.29 -0.75 4.32 3.54 2dmyA19 LYS 70 HB2 -0.26 0.11 -0.01 -0.04 1.87 1.67 2dmyA19 LYS 70 HB3 -0.58 0.00 -0.11 -0.04 1.79 1.06 2dmyA19 LYS 70 HG2 -0.95 -0.02 -0.02 -0.04 1.46 0.43 2dmyA19 LYS 70 HG3 -0.20 -0.05 -0.03 -0.04 1.46 1.14 2dmyA19 LYS 70 HD2 -0.06 0.03 -0.06 -0.04 1.69 1.56 2dmyA19 LYS 70 HD3 -0.16 -0.01 -0.13 -0.04 1.68 1.34 2dmyA19 LYS 70 HE2 -0.20 0.01 -0.05 -0.04 2.99 2.70 2dmyA19 LYS 70 HE3 -0.26 -0.01 -0.04 -0.04 2.99 2.64 2dmyA19 LEU 71 H -0.15 0.29 -0.39 -0.55 8.37 7.57 2dmyA19 LEU 71 HA -0.12 -0.06 0.36 -0.75 4.35 3.77 2dmyA19 LEU 71 HB2 -0.09 -0.01 0.10 -0.04 1.64 1.60 2dmyA19 LEU 71 HB3 -0.04 0.18 0.18 -0.04 1.64 1.91 2dmyA19 LEU 71 HG -0.08 0.03 -0.26 -0.04 1.64 1.28 2dmyA19 LEU 71 HD13 -0.08 -0.08 -0.29 -0.04 0.93 0.45 2dmyA19 LEU 71 HD23 -0.06 -0.03 -0.14 -0.04 0.89 0.62 2dmyA19 HIS 72 H 0.05 0.67 -0.18 -0.55 8.41 8.40 2dmyA19 HIS 72 HA -0.13 -0.00 0.35 -0.75 4.63 4.09 2dmyA19 HIS 72 HB2 -0.06 0.21 0.09 -0.04 3.26 3.46 2dmyA19 HIS 72 HB3 -0.04 -0.04 -0.10 -0.04 3.20 2.97 2dmyA19 HIS 72 HD2 -0.01 0.07 -0.07 -0.04 6.97 6.92 2dmyA19 HIS 72 HE1 -0.09 -0.04 -0.05 -0.04 7.75 7.51 2dmyA19 VAL 73 H 0.06 0.60 -0.03 -0.55 8.24 8.31 2dmyA19 VAL 73 HA 0.07 0.00 0.19 -0.75 4.13 3.64 2dmyA19 VAL 73 HB 0.04 0.12 0.01 -0.04 2.12 2.25 2dmyA19 VAL 73 HG13 0.13 -0.03 -0.28 -0.04 0.97 0.75 2dmyA19 VAL 73 HG23 0.10 0.04 -0.21 -0.04 0.95 0.83 2dmyA19 ALA 74 H -0.05 0.49 -0.28 -0.55 8.40 8.02 2dmyA19 ALA 74 HA -0.09 -0.01 0.29 -0.75 4.34 3.77 2dmyA19 ALA 74 HB3 -0.06 0.05 -0.06 -0.04 1.41 1.30 2dmyA19 VAL 75 H -0.08 0.50 -0.27 -0.55 8.24 7.84 2dmyA19 VAL 75 HA -0.07 -0.06 0.32 -0.75 4.13 3.56 2dmyA19 VAL 75 HB -0.13 0.21 0.12 -0.04 2.12 2.28 2dmyA19 VAL 75 HG13 -0.08 -0.03 -0.05 -0.04 0.97 0.77 2dmyA19 VAL 75 HG23 -0.17 -0.05 0.05 -0.04 0.95 0.74 2dmyA19 LYS 76 H -0.06 0.49 -0.38 -0.55 8.42 7.92 2dmyA19 LYS 76 HA 0.04 0.02 0.46 -0.75 4.32 4.08 2dmyA19 LYS 76 HB2 0.07 0.17 0.14 -0.04 1.87 2.21 2dmyA19 LYS 76 HB3 0.26 -0.05 0.02 -0.04 1.79 1.98 2dmyA19 LYS 76 HG2 0.07 -0.03 0.00 -0.04 1.46 1.46 2dmyA19 LYS 76 HG3 0.02 0.09 -0.03 -0.04 1.46 1.50 2dmyA19 LYS 76 HD2 0.09 -0.05 -0.11 -0.04 1.69 1.57 2dmyA19 LYS 76 HD3 0.16 -0.10 -0.09 -0.04 1.68 1.62 2dmyA19 LYS 76 HE2 0.09 -0.02 0.02 -0.04 2.99 3.04 2dmyA19 LYS 76 HE3 0.09 0.14 0.09 -0.04 2.99 3.28 2dmyA19 VAL 77 H -0.36 0.42 -0.06 -0.55 8.24 7.70 2dmyA19 VAL 77 HA -0.85 0.04 0.38 -0.75 4.13 2.94 2dmyA19 VAL 77 HB -0.30 0.06 0.16 -0.04 2.12 1.99 2dmyA19 VAL 77 HG13 -0.21 0.00 -0.13 -0.04 0.97 0.58 2dmyA19 VAL 77 HG23 -0.91 0.00 -0.05 -0.04 0.95 -0.04 2dmyA19 LEU 78 H -0.13 0.55 -0.04 -0.55 8.37 8.20 2dmyA19 LEU 78 HA 0.01 0.04 0.28 -0.75 4.35 3.93 2dmyA19 LEU 78 HB2 -0.01 0.05 -0.04 -0.04 1.64 1.61 2dmyA19 LEU 78 HB3 0.05 -0.03 -0.15 -0.04 1.64 1.47 2dmyA19 LEU 78 HG -0.10 0.12 -0.07 -0.04 1.64 1.54 2dmyA19 LEU 78 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.64 2dmyA19 LEU 78 HD23 -0.22 -0.01 -0.22 -0.04 0.89 0.40 2dmyA19 GLN 79 H 0.01 0.43 -0.31 -0.55 8.47 8.06 2dmyA19 GLN 79 HA 0.06 0.05 0.41 -0.75 4.36 4.13 2dmyA19 GLN 79 HB2 0.05 0.11 0.19 -0.04 2.15 2.46 2dmyA19 GLN 79 HB3 0.05 -0.06 0.03 -0.04 2.02 2.00 2dmyA19 GLN 79 HG2 0.05 -0.10 0.07 -0.04 2.40 2.37 2dmyA19 GLN 79 HG3 0.03 0.02 0.13 -0.04 2.39 2.52 2dmyA19 GLN 79 HE21 0.06 -0.04 -0.01 -0.04 6.97 6.94 2dmyA19 GLN 79 HE22 0.05 -0.05 -0.06 -0.04 7.69 7.59 2dmyA19 ALA 80 H 0.09 0.54 -0.17 -0.55 8.40 8.32 2dmyA19 ALA 80 HA 0.10 -0.01 0.44 -0.75 4.34 4.11 2dmyA19 ALA 80 HB3 0.23 0.03 0.11 -0.04 1.41 1.73 2dmyA19 MET 81 H 0.12 0.66 -0.06 -0.55 8.47 8.64 2dmyA19 MET 81 HA 0.11 0.00 0.41 -0.75 4.52 4.29 2dmyA19 MET 81 HB2 0.31 0.03 0.03 -0.04 2.15 2.48 2dmyA19 MET 81 HB3 0.28 -0.06 0.01 -0.04 2.03 2.22 2dmyA19 MET 81 HG2 0.13 -0.03 -0.03 -0.04 2.63 2.66 2dmyA19 MET 81 HG3 0.07 0.15 -0.11 -0.04 2.56 2.64 2dmyA19 MET 81 HE3 -0.10 -0.00 -0.10 -0.04 2.10 1.86 2dmyA19 GLY 82 H 0.11 0.30 -0.48 -0.55 8.43 7.81 2dmyA19 GLY 82 HA2 0.01 0.05 0.27 -0.51 4.01 3.84 2dmyA19 GLY 82 HA3 -0.04 0.09 0.80 -0.51 4.01 4.35 2dmyA19 TYR 83 H 0.17 0.60 0.12 -0.55 8.29 8.63 2dmyA19 TYR 83 HA 0.00 0.20 0.85 -0.75 4.56 4.86 2dmyA19 TYR 83 HB2 -0.01 -0.05 -0.02 -0.04 3.06 2.94 2dmyA19 TYR 83 HB3 -0.00 0.02 -0.10 -0.04 2.98 2.86 2dmyA19 TYR 83 HD2 0.00 -0.01 -0.12 -0.04 7.15 6.98 2dmyA19 TYR 83 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.72 2dmyA19 PRO 84 HA 0.05 0.02 0.40 -0.51 4.44 4.40 2dmyA19 PRO 84 HB2 0.05 -0.00 -0.02 -0.04 2.28 2.27 2dmyA19 PRO 84 HB3 0.04 0.04 0.06 -0.04 2.02 2.11 2dmyA19 PRO 84 HG2 0.10 0.00 0.12 -0.04 2.03 2.21 2dmyA19 PRO 84 HG3 0.07 0.03 0.07 -0.04 2.03 2.16 2dmyA19 PRO 84 HD2 0.34 0.09 0.16 -0.04 3.68 4.23 2dmyA19 PRO 84 HD3 0.03 0.20 0.17 -0.04 3.65 4.01 2dmyA19 THR 85 H 0.05 0.11 0.19 -0.55 8.28 8.09 2dmyA19 THR 85 HA 0.03 0.16 0.89 -0.75 4.39 4.72 2dmyA19 THR 85 HB 0.03 -0.03 -0.05 -0.04 4.32 4.23 2dmyA19 THR 85 HG23 0.03 0.07 -0.18 -0.04 1.22 1.10 2dmyA19 GLY 86 H 0.06 0.10 0.14 -0.55 8.43 8.18 2dmyA19 GLY 86 HA2 0.05 0.05 0.31 -0.51 4.01 3.91 2dmyA19 GLY 86 HA3 0.06 0.10 0.73 -0.51 4.01 4.39 2dmyA19 PHE 87 H 0.13 0.18 0.21 -0.55 8.34 8.31 2dmyA19 PHE 87 HA -0.01 0.01 0.32 -0.75 4.62 4.19 2dmyA19 PHE 87 HB2 -0.03 0.00 -0.13 -0.04 3.15 2.96 2dmyA19 PHE 87 HB3 -0.03 0.25 0.07 -0.04 3.06 3.31 2dmyA19 PHE 87 HD2 -0.04 0.04 0.04 -0.04 7.28 7.28 2dmyA19 PHE 87 HE2 -0.04 -0.02 -0.00 -0.04 7.38 7.27 2dmyA19 PHE 87 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.23 2dmyA19 ASP 88 H -0.03 0.11 -0.05 -0.55 8.40 7.88 2dmyA19 ASP 88 HA -0.23 0.17 0.83 -0.75 4.63 4.65 2dmyA19 ASP 88 HB2 -0.03 0.00 -0.01 -0.04 2.71 2.63 2dmyA19 ASP 88 HB3 -0.06 0.02 -0.03 -0.04 2.70 2.58 2dmyA19 ALA 89 H -0.15 0.21 0.03 -0.55 8.40 7.95 2dmyA19 ALA 89 HA -0.06 0.11 0.55 -0.75 4.34 4.18 2dmyA19 ALA 89 HB3 -0.08 0.01 0.14 -0.04 1.41 1.44 2dmyA19 ASP 90 H -0.04 0.50 -0.61 -0.55 8.40 7.70 2dmyA19 ASP 90 HA -0.02 0.02 0.50 -0.75 4.63 4.37 2dmyA19 ASP 90 HB2 -0.03 0.13 -0.04 -0.04 2.71 2.73 2dmyA19 ASP 90 HB3 -0.03 -0.07 -0.18 -0.04 2.70 2.37 2dmyA19 ILE 91 H -0.01 0.10 0.09 -0.55 8.25 7.88 2dmyA19 ILE 91 HA -0.01 0.07 0.54 -0.75 4.18 4.02 2dmyA19 ILE 91 HB -0.01 -0.02 0.13 -0.04 1.89 1.95 2dmyA19 ILE 91 HG12 -0.00 0.04 0.03 -0.04 1.49 1.51 2dmyA19 ILE 91 HG13 -0.01 -0.07 0.05 -0.04 1.21 1.13 2dmyA19 ILE 91 HG23 -0.00 0.01 -0.04 -0.04 0.93 0.85 2dmyA19 ILE 91 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 2dmyA19 SER 92 H -0.00 0.23 0.26 -0.55 8.46 8.39 2dmyA19 SER 92 HA -0.00 0.09 0.63 -0.75 4.49 4.45 2dmyA19 SER 92 HB2 -0.00 0.08 -0.04 -0.04 3.95 3.94 2dmyA19 SER 92 HB3 -0.00 -0.10 0.14 -0.04 3.93 3.92 2dmyA19 GLY 93 H -0.00 0.09 0.13 -0.55 8.43 8.11 2dmyA19 GLY 93 HA2 -0.00 0.16 0.60 -0.51 4.01 4.26 2dmyA19 GLY 93 HA3 -0.00 -0.01 0.38 -0.51 4.01 3.87 2dmyA19 PRO 94 HA 0.00 0.13 0.36 -0.51 4.44 4.42 2dmyA19 PRO 94 HB2 -0.01 0.05 0.05 -0.04 2.28 2.33 2dmyA19 PRO 94 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 2dmyA19 PRO 94 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 2dmyA19 PRO 94 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 2dmyA19 PRO 94 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 2dmyA19 PRO 94 HD3 -0.00 0.15 0.19 -0.04 3.65 3.95 2dmyA19 SER 95 H -0.00 -0.05 -0.57 -0.55 8.46 7.29 2dmyA19 SER 95 HA -0.00 0.02 0.33 -0.75 4.49 4.08 2dmyA19 SER 95 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2dmyA19 SER 95 HB3 -0.00 0.02 0.04 -0.04 3.93 3.94 2dmyA19 SER 96 H -0.00 0.34 0.41 -0.55 8.46 8.66 2dmyA19 SER 96 HA 0.00 -0.03 0.46 -0.75 4.49 4.17 2dmyA19 SER 96 HB2 0.00 0.13 -0.10 -0.04 3.95 3.94 2dmyA19 SER 96 HB3 0.00 0.06 -0.17 -0.04 3.93 3.78 2dmyA19 GLY 97 H 0.01 0.14 0.05 -0.55 8.43 8.08 2dmyA19 GLY 97 HA2 0.01 0.10 0.19 -0.51 4.01 3.80 2dmyA19 GLY 97 HA3 -0.00 0.30 0.80 -0.51 4.01 4.60