============================================================================= 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 1.240 -2.334 2.244 -99.200 -91.000 HIS 44 0.900 -8.006 -13.297 23.123 -99.200 -91.000 PHE 48 1.000 -0.550 -7.229 14.774 -99.200 -91.000 TYR 59 0.840 -6.840 5.477 0.912 -99.200 -91.000 HIS 72 0.900 -9.770 -5.823 7.195 -99.200 -91.000 TYR 83 0.840 -9.253 1.089 -10.368 -99.200 -91.000 PHE 87 1.000 -15.615 -7.693 1.919 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmyA1 GLY 1 HA2 0.00 -0.04 0.12 -0.51 4.01 3.58 2dmyA1 GLY 1 HA3 0.00 -0.11 0.19 -0.51 4.01 3.58 2dmyA1 SER 2 H 0.00 -0.02 0.10 -0.55 8.46 7.99 2dmyA1 SER 2 HA 0.00 0.24 0.84 -0.75 4.49 4.81 2dmyA1 SER 2 HB2 -0.00 -0.07 0.11 -0.04 3.95 3.95 2dmyA1 SER 2 HB3 -0.00 -0.00 -0.05 -0.04 3.93 3.83 2dmyA1 SER 3 H 0.00 -0.04 0.11 -0.55 8.46 7.98 2dmyA1 SER 3 HA 0.00 0.03 0.49 -0.75 4.49 4.26 2dmyA1 SER 3 HB2 0.00 -0.00 0.10 -0.04 3.95 4.01 2dmyA1 SER 3 HB3 0.00 0.00 0.11 -0.04 3.93 4.01 2dmyA1 GLY 4 H 0.00 0.07 0.16 -0.55 8.43 8.12 2dmyA1 GLY 4 HA2 0.00 -0.01 0.34 -0.51 4.01 3.83 2dmyA1 GLY 4 HA3 0.00 0.12 0.60 -0.51 4.01 4.22 2dmyA1 SER 5 H 0.00 0.09 0.14 -0.55 8.46 8.14 2dmyA1 SER 5 HA 0.00 0.20 0.89 -0.75 4.49 4.84 2dmyA1 SER 5 HB2 0.00 0.00 0.02 -0.04 3.95 3.94 2dmyA1 SER 5 HB3 0.01 -0.12 -0.06 -0.04 3.93 3.72 2dmyA1 SER 6 H 0.01 0.12 0.11 -0.55 8.46 8.16 2dmyA1 SER 6 HA 0.00 0.14 0.56 -0.75 4.49 4.44 2dmyA1 SER 6 HB2 0.01 -0.06 0.13 -0.04 3.95 3.99 2dmyA1 SER 6 HB3 0.01 0.06 -0.08 -0.04 3.93 3.87 2dmyA1 GLY 7 H 0.01 -0.01 0.01 -0.55 8.43 7.90 2dmyA1 GLY 7 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 2dmyA1 GLY 7 HA3 0.01 0.23 0.68 -0.51 4.01 4.41 2dmyA1 ARG 8 H 0.02 0.13 0.12 -0.55 8.46 8.17 2dmyA1 ARG 8 HA 0.01 0.14 0.72 -0.75 4.34 4.46 2dmyA1 ARG 8 HB2 0.02 0.01 0.18 -0.04 1.90 2.07 2dmyA1 ARG 8 HB3 0.01 0.02 -0.01 -0.04 1.80 1.78 2dmyA1 ARG 8 HG2 0.01 0.05 -0.07 -0.04 1.67 1.62 2dmyA1 ARG 8 HG3 0.02 -0.08 0.04 -0.04 1.67 1.60 2dmyA1 ARG 8 HD2 0.02 0.02 0.01 -0.04 3.22 3.22 2dmyA1 ARG 8 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 2dmyA1 LYS 9 H 0.01 0.24 0.11 -0.55 8.42 8.21 2dmyA1 LYS 9 HA 0.01 0.17 0.85 -0.75 4.32 4.59 2dmyA1 LYS 9 HB2 0.00 0.06 0.01 -0.04 1.87 1.91 2dmyA1 LYS 9 HB3 0.00 -0.01 0.20 -0.04 1.79 1.94 2dmyA1 LYS 9 HG2 0.00 -0.03 -0.12 -0.04 1.46 1.27 2dmyA1 LYS 9 HG3 0.01 0.03 -0.02 -0.04 1.46 1.43 2dmyA1 LYS 9 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 2dmyA1 LYS 9 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.59 2dmyA1 LYS 9 HE2 0.01 0.02 -0.07 -0.04 2.99 2.90 2dmyA1 LYS 9 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2dmyA1 ILE 10 H 0.00 0.31 0.06 -0.55 8.25 8.07 2dmyA1 ILE 10 HA -0.01 0.18 0.96 -0.75 4.18 4.56 2dmyA1 ILE 10 HB -0.01 0.01 0.04 -0.04 1.89 1.88 2dmyA1 ILE 10 HG12 -0.01 -0.00 -0.09 -0.04 1.49 1.35 2dmyA1 ILE 10 HG13 -0.01 0.12 -0.24 -0.04 1.21 1.04 2dmyA1 ILE 10 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.70 2dmyA1 ILE 10 HD13 0.00 -0.01 -0.33 -0.04 0.88 0.50 2dmyA1 LEU 11 H -0.01 0.28 0.14 -0.55 8.37 8.23 2dmyA1 LEU 11 HA -0.02 0.11 0.69 -0.75 4.35 4.37 2dmyA1 LEU 11 HB2 -0.01 -0.02 0.00 -0.04 1.64 1.57 2dmyA1 LEU 11 HB3 -0.01 0.07 -0.30 -0.04 1.64 1.36 2dmyA1 LEU 11 HG -0.01 -0.01 0.04 -0.04 1.64 1.62 2dmyA1 LEU 11 HD13 -0.01 -0.01 -0.29 -0.04 0.93 0.58 2dmyA1 LEU 11 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.77 2dmyA1 ASP 12 H -0.02 0.24 0.10 -0.55 8.40 8.17 2dmyA1 ASP 12 HA -0.02 0.13 0.59 -0.75 4.63 4.58 2dmyA1 ASP 12 HB2 -0.03 -0.04 0.01 -0.04 2.71 2.60 2dmyA1 ASP 12 HB3 -0.02 -0.03 0.04 -0.04 2.70 2.65 2dmyA1 SER 13 H -0.01 0.26 0.05 -0.55 8.46 8.21 2dmyA1 SER 13 HA -0.01 0.10 0.87 -0.75 4.49 4.69 2dmyA1 SER 13 HB2 -0.01 0.03 0.18 -0.04 3.95 4.11 2dmyA1 SER 13 HB3 -0.01 0.00 0.01 -0.04 3.93 3.89 2dmyA1 LYS 14 H -0.02 0.14 -0.41 -0.55 8.42 7.57 2dmyA1 LYS 14 HA -0.01 0.12 0.41 -0.75 4.32 4.08 2dmyA1 LYS 14 HB2 -0.02 -0.06 0.04 -0.04 1.87 1.78 2dmyA1 LYS 14 HB3 -0.01 0.05 0.00 -0.04 1.79 1.79 2dmyA1 LYS 14 HG2 -0.02 -0.09 -0.01 -0.04 1.46 1.30 2dmyA1 LYS 14 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.41 2dmyA1 LYS 14 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 2dmyA1 LYS 14 HD3 -0.01 0.05 0.04 -0.04 1.68 1.72 2dmyA1 LYS 14 HE2 -0.01 0.03 0.00 -0.04 2.99 2.98 2dmyA1 LYS 14 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2dmyA1 ALA 15 H -0.01 -0.07 -0.25 -0.55 8.40 7.52 2dmyA1 ALA 15 HA 0.00 0.18 0.44 -0.75 4.34 4.22 2dmyA1 ALA 15 HB3 0.01 -0.05 0.05 -0.04 1.41 1.38 2dmyA1 ILE 16 H 0.01 0.19 0.08 -0.55 8.25 7.98 2dmyA1 ILE 16 HA -0.00 0.21 0.94 -0.75 4.18 4.57 2dmyA1 ILE 16 HB 0.00 0.00 0.15 -0.04 1.89 2.01 2dmyA1 ILE 16 HG12 -0.00 0.09 -0.07 -0.04 1.49 1.47 2dmyA1 ILE 16 HG13 0.00 -0.05 -0.35 -0.04 1.21 0.77 2dmyA1 ILE 16 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.80 2dmyA1 ILE 16 HD13 0.00 0.00 -0.01 -0.04 0.88 0.83 2dmyA1 ASP 17 H -0.01 0.22 0.07 -0.55 8.40 8.13 2dmyA1 ASP 17 HA -0.01 0.01 0.31 -0.75 4.63 4.18 2dmyA1 ASP 17 HB2 -0.02 -0.03 -0.19 -0.04 2.71 2.42 2dmyA1 ASP 17 HB3 -0.04 0.18 0.21 -0.04 2.70 3.00 2dmyA1 LEU 18 H 0.01 -0.09 -0.36 -0.55 8.37 7.39 2dmyA1 LEU 18 HA 0.05 0.39 0.94 -0.75 4.35 4.97 2dmyA1 LEU 18 HB2 0.03 -0.20 0.03 -0.04 1.64 1.47 2dmyA1 LEU 18 HB3 0.07 0.05 -0.03 -0.04 1.64 1.69 2dmyA1 LEU 18 HG 0.04 -0.06 -0.12 -0.04 1.64 1.46 2dmyA1 LEU 18 HD13 0.09 0.01 -0.00 -0.04 0.93 0.99 2dmyA1 LEU 18 HD23 0.08 0.07 -0.15 -0.04 0.89 0.85 2dmyA1 MET 19 H 0.01 0.07 0.04 -0.55 8.47 8.04 2dmyA1 MET 19 HA -0.00 0.07 0.35 -0.75 4.52 4.18 2dmyA1 MET 19 HB2 -0.01 0.05 0.04 -0.04 2.15 2.19 2dmyA1 MET 19 HB3 -0.01 0.04 0.15 -0.04 2.03 2.17 2dmyA1 MET 19 HG2 -0.01 0.05 0.02 -0.04 2.63 2.64 2dmyA1 MET 19 HG3 -0.00 -0.23 0.01 -0.04 2.56 2.30 2dmyA1 MET 19 HE3 -0.01 -0.03 -0.08 -0.04 2.10 1.94 2dmyA1 ASN 20 H 0.00 -0.07 -1.00 -0.55 8.53 6.92 2dmyA1 ASN 20 HA -0.01 0.02 0.23 -0.75 4.76 4.25 2dmyA1 ASN 20 HB2 -0.00 0.12 -0.14 -0.04 2.88 2.81 2dmyA1 ASN 20 HB3 -0.01 0.11 -0.10 -0.04 2.79 2.75 2dmyA1 ASN 20 HD21 -0.01 0.16 -0.17 -0.04 7.03 6.96 2dmyA1 ASN 20 HD22 -0.02 -0.00 -0.01 -0.04 7.74 7.67 2dmyA1 ALA 21 H 0.02 0.48 -0.23 -0.55 8.40 8.11 2dmyA1 ALA 21 HA 0.01 0.09 0.41 -0.75 4.34 4.09 2dmyA1 ALA 21 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 2dmyA1 LEU 22 H 0.00 0.12 -0.08 -0.55 8.37 7.87 2dmyA1 LEU 22 HA 0.00 0.03 0.33 -0.75 4.35 3.96 2dmyA1 LEU 22 HB2 -0.02 0.09 0.22 -0.04 1.64 1.89 2dmyA1 LEU 22 HB3 -0.04 0.02 -0.04 -0.04 1.64 1.54 2dmyA1 LEU 22 HG -0.04 -0.05 0.03 -0.04 1.64 1.53 2dmyA1 LEU 22 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 2dmyA1 LEU 22 HD23 -0.18 0.02 -0.16 -0.04 0.89 0.53 2dmyA1 MET 23 H -0.01 0.47 -0.24 -0.55 8.47 8.14 2dmyA1 MET 23 HA 0.00 0.02 0.37 -0.75 4.52 4.16 2dmyA1 MET 23 HB2 -0.01 0.13 0.06 -0.04 2.15 2.28 2dmyA1 MET 23 HB3 -0.01 0.01 -0.05 -0.04 2.03 1.94 2dmyA1 MET 23 HG2 -0.01 -0.02 -0.06 -0.04 2.63 2.50 2dmyA1 MET 23 HG3 -0.01 0.01 -0.02 -0.04 2.56 2.50 2dmyA1 MET 23 HE3 -0.01 -0.02 -0.09 -0.04 2.10 1.93 2dmyA1 ARG 24 H -0.01 0.44 -0.21 -0.55 8.46 8.13 2dmyA1 ARG 24 HA -0.05 0.00 0.42 -0.75 4.34 3.96 2dmyA1 ARG 24 HB2 -0.03 0.13 0.27 -0.04 1.90 2.23 2dmyA1 ARG 24 HB3 -0.08 -0.04 -0.01 -0.04 1.80 1.64 2dmyA1 ARG 24 HG2 -0.03 0.07 0.08 -0.04 1.67 1.74 2dmyA1 ARG 24 HG3 -0.03 -0.02 -0.05 -0.04 1.67 1.54 2dmyA1 ARG 24 HD2 -0.08 0.04 -0.01 -0.04 3.22 3.13 2dmyA1 ARG 24 HD3 -0.08 -0.05 0.01 -0.04 3.22 3.07 2dmyA1 LEU 25 H -0.00 0.65 0.01 -0.55 8.37 8.48 2dmyA1 LEU 25 HA -0.02 -0.01 0.31 -0.75 4.35 3.88 2dmyA1 LEU 25 HB2 0.04 -0.01 0.08 -0.04 1.64 1.71 2dmyA1 LEU 25 HB3 0.09 0.08 0.01 -0.04 1.64 1.79 2dmyA1 LEU 25 HG 0.03 0.05 -0.04 -0.04 1.64 1.64 2dmyA1 LEU 25 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 2dmyA1 LEU 25 HD23 0.15 -0.02 -0.06 -0.04 0.89 0.92 2dmyA1 ASN 26 H 0.02 0.31 -0.53 -0.55 8.53 7.79 2dmyA1 ASN 26 HA 0.02 0.24 0.35 -0.75 4.76 4.62 2dmyA1 ASN 26 HB2 0.02 0.14 0.09 -0.04 2.88 3.08 2dmyA1 ASN 26 HB3 0.02 -0.11 0.02 -0.04 2.79 2.69 2dmyA1 ASN 26 HD21 0.03 -0.04 -0.05 -0.04 7.03 6.93 2dmyA1 ASN 26 HD22 0.07 -0.14 -0.06 -0.04 7.74 7.56 2dmyA1 GLN 27 H -0.02 0.42 -0.11 -0.55 8.47 8.21 2dmyA1 GLN 27 HA -0.02 -0.03 0.38 -0.75 4.36 3.94 2dmyA1 GLN 27 HB2 -0.05 0.11 0.28 -0.04 2.15 2.45 2dmyA1 GLN 27 HB3 -0.05 -0.06 -0.02 -0.04 2.02 1.85 2dmyA1 GLN 27 HG2 -0.02 0.13 0.02 -0.04 2.40 2.49 2dmyA1 GLN 27 HG3 -0.03 -0.09 -0.05 -0.04 2.39 2.18 2dmyA1 GLN 27 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.84 2dmyA1 GLN 27 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 2dmyA1 ILE 28 H -0.05 0.51 -0.11 -0.55 8.25 8.04 2dmyA1 ILE 28 HA -0.05 0.04 0.51 -0.75 4.18 3.92 2dmyA1 ILE 28 HB -0.04 -0.03 -0.03 -0.04 1.89 1.74 2dmyA1 ILE 28 HG12 -0.08 0.16 -0.06 -0.04 1.49 1.46 2dmyA1 ILE 28 HG13 -0.03 0.16 0.05 -0.04 1.21 1.35 2dmyA1 ILE 28 HG23 -0.22 -0.01 -0.03 -0.04 0.93 0.62 2dmyA1 ILE 28 HD13 -0.05 -0.04 -0.09 -0.04 0.88 0.66 2dmyA1 ARG 29 H -0.02 0.41 -0.27 -0.55 8.46 8.03 2dmyA1 ARG 29 HA -0.00 0.17 0.89 -0.75 4.34 4.64 2dmyA1 ARG 29 HB2 -0.01 0.01 0.18 -0.04 1.90 2.04 2dmyA1 ARG 29 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.78 2dmyA1 ARG 29 HG2 -0.00 -0.10 -0.34 -0.04 1.67 1.18 2dmyA1 ARG 29 HG3 0.01 -0.10 -0.04 -0.04 1.67 1.50 2dmyA1 ARG 29 HD2 0.01 0.25 -0.04 -0.04 3.22 3.40 2dmyA1 ARG 29 HD3 0.03 -0.05 -0.11 -0.04 3.22 3.05 2dmyA1 PRO 30 HA 0.00 0.02 0.52 -0.51 4.44 4.48 2dmyA1 PRO 30 HB2 0.00 -0.07 -0.02 -0.04 2.28 2.16 2dmyA1 PRO 30 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 2dmyA1 PRO 30 HG2 -0.00 -0.04 0.06 -0.04 2.03 2.01 2dmyA1 PRO 30 HG3 -0.00 0.01 0.04 -0.04 2.03 2.04 2dmyA1 PRO 30 HD2 -0.00 0.05 0.14 -0.04 3.68 3.83 2dmyA1 PRO 30 HD3 -0.01 0.29 -0.28 -0.04 3.65 3.61 2dmyA1 GLY 31 H 0.01 0.06 0.19 -0.55 8.43 8.14 2dmyA1 GLY 31 HA2 0.00 -0.03 0.39 -0.51 4.01 3.87 2dmyA1 GLY 31 HA3 -0.00 0.07 0.50 -0.51 4.01 4.07 2dmyA1 LEU 32 H 0.00 -0.00 0.12 -0.55 8.37 7.94 2dmyA1 LEU 32 HA -0.10 0.24 0.80 -0.75 4.35 4.53 2dmyA1 LEU 32 HB2 -0.07 -0.08 0.02 -0.04 1.64 1.47 2dmyA1 LEU 32 HB3 -0.41 -0.07 0.03 -0.04 1.64 1.15 2dmyA1 LEU 32 HG -0.04 0.21 -0.27 -0.04 1.64 1.51 2dmyA1 LEU 32 HD13 0.03 0.01 -0.15 -0.04 0.93 0.78 2dmyA1 LEU 32 HD23 -0.08 -0.03 -0.01 -0.04 0.89 0.73 2dmyA1 GLN 33 H -0.28 0.22 0.18 -0.55 8.47 8.04 2dmyA1 GLN 33 HA -0.06 0.12 0.91 -0.75 4.36 4.58 2dmyA1 GLN 33 HB2 -0.03 0.02 0.02 -0.04 2.15 2.12 2dmyA1 GLN 33 HB3 -0.05 0.07 -0.14 -0.04 2.02 1.86 2dmyA1 GLN 33 HG2 -0.09 -0.02 0.15 -0.04 2.40 2.39 2dmyA1 GLN 33 HG3 -0.07 -0.02 -0.04 -0.04 2.39 2.21 2dmyA1 GLN 33 HE21 -0.01 -0.01 -0.10 -0.04 6.97 6.81 2dmyA1 GLN 33 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 2dmyA1 TYR 34 H 0.15 0.18 0.17 -0.55 8.29 8.23 2dmyA1 TYR 34 HA 0.03 0.37 1.10 -0.75 4.56 5.30 2dmyA1 TYR 34 HB2 0.01 -0.03 0.08 -0.04 3.06 3.08 2dmyA1 TYR 34 HB3 0.02 -0.03 0.04 -0.04 2.98 2.98 2dmyA1 TYR 34 HD2 0.02 0.01 -0.06 -0.04 7.15 7.07 2dmyA1 TYR 34 HE2 0.01 0.03 -0.10 -0.04 6.85 6.75 2dmyA1 LYS 35 H 0.12 0.48 0.37 -0.55 8.42 8.83 2dmyA1 LYS 35 HA 0.08 0.17 0.92 -0.75 4.32 4.73 2dmyA1 LYS 35 HB2 0.04 0.05 -0.14 -0.04 1.87 1.77 2dmyA1 LYS 35 HB3 0.04 0.02 0.00 -0.04 1.79 1.81 2dmyA1 LYS 35 HG2 0.03 0.02 -0.12 -0.04 1.46 1.35 2dmyA1 LYS 35 HG3 0.04 0.03 -0.30 -0.04 1.46 1.19 2dmyA1 LYS 35 HD2 0.05 -0.04 0.13 -0.04 1.69 1.78 2dmyA1 LYS 35 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 2dmyA1 LYS 35 HE2 0.03 0.14 -0.03 -0.04 2.99 3.09 2dmyA1 LYS 35 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 2dmyA1 LEU 36 H 0.06 0.19 0.08 -0.55 8.37 8.15 2dmyA1 LEU 36 HA 0.08 0.30 0.92 -0.75 4.35 4.90 2dmyA1 LEU 36 HB2 0.11 -0.06 -0.01 -0.04 1.64 1.64 2dmyA1 LEU 36 HB3 0.06 0.02 0.12 -0.04 1.64 1.80 2dmyA1 LEU 36 HG 0.03 0.05 -0.20 -0.04 1.64 1.48 2dmyA1 LEU 36 HD13 0.21 -0.05 -0.37 -0.04 0.93 0.67 2dmyA1 LEU 36 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.81 2dmyA1 LEU 37 H 0.04 0.38 0.15 -0.55 8.37 8.39 2dmyA1 LEU 37 HA 0.02 0.01 0.30 -0.75 4.35 3.92 2dmyA1 LEU 37 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 2dmyA1 LEU 37 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 2dmyA1 LEU 37 HG 0.04 0.05 -0.12 -0.04 1.64 1.56 2dmyA1 LEU 37 HD13 0.02 0.01 -0.11 -0.04 0.93 0.81 2dmyA1 LEU 37 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2dmyA1 SER 38 H -0.00 0.24 -0.02 -0.55 8.46 8.12 2dmyA1 SER 38 HA -0.03 0.11 0.40 -0.75 4.49 4.20 2dmyA1 SER 38 HB2 -0.02 0.23 -0.01 -0.04 3.95 4.11 2dmyA1 SER 38 HB3 -0.02 -0.07 -0.17 -0.04 3.93 3.63 2dmyA1 GLN 39 H -0.09 0.22 0.16 -0.55 8.47 8.21 2dmyA1 GLN 39 HA -0.19 0.42 1.12 -0.75 4.36 4.95 2dmyA1 GLN 39 HB2 -0.41 -0.06 -0.08 -0.04 2.15 1.55 2dmyA1 GLN 39 HB3 -0.24 -0.01 0.08 -0.04 2.02 1.81 2dmyA1 GLN 39 HG2 -0.54 0.04 -0.15 -0.04 2.40 1.71 2dmyA1 GLN 39 HG3 -0.82 -0.06 -0.13 -0.04 2.39 1.34 2dmyA1 GLN 39 HE21 -0.24 -0.19 -0.13 -0.04 6.97 6.37 2dmyA1 GLN 39 HE22 -0.14 0.15 -0.42 -0.04 7.69 7.23 2dmyA1 SER 40 H -0.14 0.34 0.30 -0.55 8.46 8.42 2dmyA1 SER 40 HA -0.08 0.21 0.89 -0.75 4.49 4.75 2dmyA1 SER 40 HB2 -0.06 -0.01 -0.16 -0.04 3.95 3.68 2dmyA1 SER 40 HB3 -0.05 0.01 -0.02 -0.04 3.93 3.83 2dmyA1 GLY 41 H -0.06 0.09 0.16 -0.55 8.43 8.08 2dmyA1 GLY 41 HA2 -0.06 -0.02 0.34 -0.51 4.01 3.76 2dmyA1 GLY 41 HA3 -0.08 0.29 0.87 -0.51 4.01 4.58 2dmyA1 PRO 42 HA -0.05 0.12 0.38 -0.51 4.44 4.38 2dmyA1 PRO 42 HB2 -0.21 -0.25 0.13 -0.04 2.28 1.92 2dmyA1 PRO 42 HB3 -0.06 0.10 0.12 -0.04 2.02 2.14 2dmyA1 PRO 42 HG2 -0.43 -0.19 -0.06 -0.04 2.03 1.31 2dmyA1 PRO 42 HG3 -0.26 0.09 0.06 -0.04 2.03 1.89 2dmyA1 PRO 42 HD2 -0.13 0.47 0.15 -0.04 3.68 4.13 2dmyA1 PRO 42 HD3 -0.09 0.10 0.15 -0.04 3.65 3.77 2dmyA1 VAL 43 H -0.00 0.11 0.15 -0.55 8.24 7.95 2dmyA1 VAL 43 HA -0.01 0.22 0.59 -0.75 4.13 4.18 2dmyA1 VAL 43 HB 0.02 0.01 0.09 -0.04 2.12 2.20 2dmyA1 VAL 43 HG13 0.08 -0.04 -0.03 -0.04 0.97 0.94 2dmyA1 VAL 43 HG23 0.03 0.01 0.04 -0.04 0.95 0.99 2dmyA1 HIS 44 H -0.01 -0.06 0.00 -0.55 8.41 7.80 2dmyA1 HIS 44 HA 0.03 0.20 0.73 -0.75 4.63 4.83 2dmyA1 HIS 44 HB2 0.01 0.04 0.09 -0.04 3.26 3.37 2dmyA1 HIS 44 HB3 0.01 -0.04 0.07 -0.04 3.20 3.20 2dmyA1 HIS 44 HD2 0.01 0.03 -0.25 -0.04 6.97 6.72 2dmyA1 HIS 44 HE1 0.00 0.01 0.01 -0.04 7.75 7.73 2dmyA1 ALA 45 H -0.53 -0.15 -0.33 -0.55 8.40 6.85 2dmyA1 ALA 45 HA -0.09 0.26 0.86 -0.75 4.34 4.61 2dmyA1 ALA 45 HB3 -0.38 -0.03 0.08 -0.04 1.41 1.04 2dmyA1 PRO 46 HA -0.10 0.16 0.33 -0.51 4.44 4.31 2dmyA1 PRO 46 HB2 -0.18 -0.11 -0.16 -0.04 2.28 1.80 2dmyA1 PRO 46 HB3 -0.08 0.14 -0.02 -0.04 2.02 2.02 2dmyA1 PRO 46 HG2 0.24 0.06 -0.02 -0.04 2.03 2.27 2dmyA1 PRO 46 HG3 0.14 0.07 -0.04 -0.04 2.03 2.15 2dmyA1 PRO 46 HD2 0.02 0.25 -0.46 -0.04 3.68 3.45 2dmyA1 PRO 46 HD3 -0.03 -0.08 -1.01 -0.04 3.65 2.48 2dmyA1 VAL 47 H -0.15 0.46 0.23 -0.55 8.24 8.23 2dmyA1 VAL 47 HA 0.02 0.34 0.94 -0.75 4.13 4.68 2dmyA1 VAL 47 HB -0.07 -0.11 0.25 -0.04 2.12 2.15 2dmyA1 VAL 47 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.71 2dmyA1 VAL 47 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.70 2dmyA1 PHE 48 H 0.23 0.53 0.01 -0.55 8.34 8.55 2dmyA1 PHE 48 HA -0.02 0.15 0.65 -0.75 4.62 4.64 2dmyA1 PHE 48 HB2 -0.05 -0.07 -0.21 -0.04 3.15 2.78 2dmyA1 PHE 48 HB3 -0.03 -0.00 -0.09 -0.04 3.06 2.89 2dmyA1 PHE 48 HD2 -0.03 0.13 -0.20 -0.04 7.28 7.14 2dmyA1 PHE 48 HE2 -0.02 0.11 -0.04 -0.04 7.38 7.38 2dmyA1 PHE 48 HZ -0.02 0.06 -0.02 -0.04 7.32 7.30 2dmyA1 THR 49 H -0.00 0.49 0.25 -0.55 8.28 8.47 2dmyA1 THR 49 HA 0.05 0.07 0.66 -0.75 4.39 4.42 2dmyA1 THR 49 HB 0.01 -0.01 0.28 -0.04 4.32 4.55 2dmyA1 THR 49 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.07 2dmyA1 MET 50 H 0.07 0.44 0.23 -0.55 8.47 8.66 2dmyA1 MET 50 HA 0.09 0.28 0.90 -0.75 4.52 5.03 2dmyA1 MET 50 HB2 0.07 0.08 -0.07 -0.04 2.15 2.19 2dmyA1 MET 50 HB3 0.13 0.00 -0.01 -0.04 2.03 2.11 2dmyA1 MET 50 HG2 0.09 -0.06 -0.25 -0.04 2.63 2.37 2dmyA1 MET 50 HG3 0.01 -0.07 -0.08 -0.04 2.56 2.38 2dmyA1 MET 50 HE3 0.08 -0.03 -0.23 -0.04 2.10 1.88 2dmyA1 SER 51 H 0.12 0.27 0.38 -0.55 8.46 8.69 2dmyA1 SER 51 HA 0.10 0.35 0.94 -0.75 4.49 5.12 2dmyA1 SER 51 HB2 0.05 0.03 0.02 -0.04 3.95 4.01 2dmyA1 SER 51 HB3 0.05 -0.00 -0.21 -0.04 3.93 3.73 2dmyA1 VAL 52 H 0.11 0.64 0.40 -0.55 8.24 8.85 2dmyA1 VAL 52 HA -0.03 0.23 0.90 -0.75 4.13 4.48 2dmyA1 VAL 52 HB 0.08 -0.06 -0.17 -0.04 2.12 1.94 2dmyA1 VAL 52 HG13 0.13 -0.01 -0.12 -0.04 0.97 0.94 2dmyA1 VAL 52 HG23 -0.29 0.09 0.04 -0.04 0.95 0.75 2dmyA1 ASP 53 H -0.04 0.24 0.19 -0.55 8.40 8.25 2dmyA1 ASP 53 HA 0.05 0.21 0.93 -0.75 4.63 5.08 2dmyA1 ASP 53 HB2 -0.00 -0.01 -0.02 -0.04 2.71 2.64 2dmyA1 ASP 53 HB3 -0.01 0.02 0.10 -0.04 2.70 2.77 2dmyA1 VAL 54 H 0.14 0.85 0.21 -0.55 8.24 8.90 2dmyA1 VAL 54 HA 0.05 0.14 0.88 -0.75 4.13 4.44 2dmyA1 VAL 54 HB 0.19 0.04 0.05 -0.04 2.12 2.36 2dmyA1 VAL 54 HG13 0.05 0.01 -0.08 -0.04 0.97 0.91 2dmyA1 VAL 54 HG23 0.02 0.05 -0.35 -0.04 0.95 0.63 2dmyA1 ASP 55 H 0.05 0.21 0.12 -0.55 8.40 8.23 2dmyA1 ASP 55 HA 0.04 0.05 0.34 -0.75 4.63 4.30 2dmyA1 ASP 55 HB2 0.07 -0.01 -0.09 -0.04 2.71 2.65 2dmyA1 ASP 55 HB3 0.10 0.14 0.11 -0.04 2.70 3.01 2dmyA1 GLY 56 H 0.03 0.06 -0.24 -0.55 8.43 7.73 2dmyA1 GLY 56 HA2 0.00 -0.02 0.20 -0.51 4.01 3.68 2dmyA1 GLY 56 HA3 0.00 0.07 0.33 -0.51 4.01 3.91 2dmyA1 THR 57 H 0.04 0.33 -0.82 -0.55 8.28 7.28 2dmyA1 THR 57 HA -0.11 0.11 0.95 -0.75 4.39 4.59 2dmyA1 THR 57 HB 0.01 -0.02 0.08 -0.04 4.32 4.36 2dmyA1 THR 57 HG23 -0.37 -0.03 -0.02 -0.04 1.22 0.77 2dmyA1 THR 58 H -0.16 0.18 0.11 -0.55 8.28 7.87 2dmyA1 THR 58 HA -0.01 0.27 0.95 -0.75 4.39 4.85 2dmyA1 THR 58 HB -0.07 -0.01 0.11 -0.04 4.32 4.30 2dmyA1 THR 58 HG23 0.00 -0.00 -0.18 -0.04 1.22 1.00 2dmyA1 TYR 59 H 0.18 0.71 0.44 -0.55 8.29 9.07 2dmyA1 TYR 59 HA 0.02 0.17 0.96 -0.75 4.56 4.97 2dmyA1 TYR 59 HB2 0.04 -0.04 0.10 -0.04 3.06 3.12 2dmyA1 TYR 59 HB3 0.04 0.01 0.02 -0.04 2.98 3.01 2dmyA1 TYR 59 HD2 0.02 0.01 -0.03 -0.04 7.15 7.11 2dmyA1 TYR 59 HE2 0.02 0.08 -0.07 -0.04 6.85 6.83 2dmyA1 GLU 60 H 0.11 0.23 0.16 -0.55 8.60 8.56 2dmyA1 GLU 60 HA 0.10 0.28 1.06 -0.75 4.29 4.97 2dmyA1 GLU 60 HB2 0.04 -0.03 0.10 -0.04 2.09 2.16 2dmyA1 GLU 60 HB3 0.05 0.07 0.04 -0.04 1.99 2.11 2dmyA1 GLU 60 HG2 0.02 -0.00 -0.11 -0.04 2.34 2.21 2dmyA1 GLU 60 HG3 0.05 0.06 -0.44 -0.04 2.34 1.97 2dmyA1 ALA 61 H 0.09 0.35 0.12 -0.55 8.40 8.41 2dmyA1 ALA 61 HA 0.08 0.15 0.89 -0.75 4.34 4.70 2dmyA1 ALA 61 HB3 0.12 0.01 -0.16 -0.04 1.41 1.34 2dmyA1 SER 62 H 0.06 0.18 0.13 -0.55 8.46 8.28 2dmyA1 SER 62 HA 0.03 0.24 0.84 -0.75 4.49 4.85 2dmyA1 SER 62 HB2 0.02 0.02 -0.15 -0.04 3.95 3.80 2dmyA1 SER 62 HB3 0.02 -0.01 -0.07 -0.04 3.93 3.83 2dmyA1 GLY 63 H 0.02 0.34 0.14 -0.55 8.43 8.38 2dmyA1 GLY 63 HA2 -0.08 0.23 0.68 -0.51 4.01 4.33 2dmyA1 GLY 63 HA3 -0.24 -0.05 0.20 -0.51 4.01 3.41 2dmyA1 PRO 64 HA 0.04 0.31 0.47 -0.51 4.44 4.75 2dmyA1 PRO 64 HB2 0.01 0.03 0.03 -0.04 2.28 2.32 2dmyA1 PRO 64 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 2dmyA1 PRO 64 HG2 -0.04 -0.06 0.06 -0.04 2.03 1.95 2dmyA1 PRO 64 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 2dmyA1 PRO 64 HD2 -0.18 0.03 0.20 -0.04 3.68 3.69 2dmyA1 PRO 64 HD3 -0.03 0.20 0.17 -0.04 3.65 3.96 2dmyA1 SER 65 H -0.06 0.09 -0.26 -0.55 8.46 7.69 2dmyA1 SER 65 HA -0.18 0.24 0.58 -0.75 4.49 4.37 2dmyA1 SER 65 HB2 -0.13 -0.13 -0.02 -0.04 3.95 3.63 2dmyA1 SER 65 HB3 -0.24 -0.06 0.06 -0.04 3.93 3.65 2dmyA1 LYS 66 H -1.37 0.29 0.09 -0.55 8.42 6.88 2dmyA1 LYS 66 HA -0.17 0.11 0.32 -0.75 4.32 3.83 2dmyA1 LYS 66 HB2 -1.00 0.07 0.11 -0.04 1.87 1.02 2dmyA1 LYS 66 HB3 -0.37 0.00 0.02 -0.04 1.79 1.41 2dmyA1 LYS 66 HG2 -0.10 -0.02 -0.10 -0.04 1.46 1.21 2dmyA1 LYS 66 HG3 0.05 0.02 -0.04 -0.04 1.46 1.45 2dmyA1 LYS 66 HD2 -0.09 -0.00 -0.05 -0.04 1.69 1.50 2dmyA1 LYS 66 HD3 0.02 0.04 -0.07 -0.04 1.68 1.63 2dmyA1 LYS 66 HE2 0.28 0.00 -0.04 -0.04 2.99 3.19 2dmyA1 LYS 66 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.84 2dmyA1 LYS 67 H -0.27 0.10 -0.31 -0.55 8.42 7.38 2dmyA1 LYS 67 HA -0.15 0.10 0.34 -0.75 4.32 3.86 2dmyA1 LYS 67 HB2 -0.09 0.02 -0.02 -0.04 1.87 1.74 2dmyA1 LYS 67 HB3 -0.13 0.05 0.05 -0.04 1.79 1.72 2dmyA1 LYS 67 HG2 -0.16 -0.15 -0.07 -0.04 1.46 1.04 2dmyA1 LYS 67 HG3 -0.09 0.05 -0.07 -0.04 1.46 1.31 2dmyA1 LYS 67 HD2 -0.07 0.00 -0.03 -0.04 1.69 1.55 2dmyA1 LYS 67 HD3 -0.11 0.03 -0.02 -0.04 1.68 1.55 2dmyA1 LYS 67 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.83 2dmyA1 LYS 67 HE3 -0.04 0.04 -0.04 -0.04 2.99 2.90 2dmyA1 THR 68 H -0.15 0.13 -0.19 -0.55 8.28 7.52 2dmyA1 THR 68 HA -0.08 0.03 0.43 -0.75 4.39 4.02 2dmyA1 THR 68 HB -0.24 -0.03 0.08 -0.04 4.32 4.10 2dmyA1 THR 68 HG23 -0.27 0.01 0.04 -0.04 1.22 0.95 2dmyA1 ALA 69 H -0.16 0.54 -0.20 -0.55 8.40 8.04 2dmyA1 ALA 69 HA -0.15 0.06 0.24 -0.75 4.34 3.74 2dmyA1 ALA 69 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2dmyA1 LYS 70 H -0.10 0.58 -0.04 -0.55 8.42 8.30 2dmyA1 LYS 70 HA -0.04 0.02 0.33 -0.75 4.32 3.88 2dmyA1 LYS 70 HB2 -0.24 0.11 0.12 -0.04 1.87 1.82 2dmyA1 LYS 70 HB3 -0.51 -0.01 -0.06 -0.04 1.79 1.17 2dmyA1 LYS 70 HG2 -0.90 0.00 -0.01 -0.04 1.46 0.52 2dmyA1 LYS 70 HG3 -0.11 -0.04 -0.00 -0.04 1.46 1.26 2dmyA1 LYS 70 HD2 -0.12 0.00 -0.06 -0.04 1.69 1.47 2dmyA1 LYS 70 HD3 -0.19 0.02 -0.07 -0.04 1.68 1.40 2dmyA1 LYS 70 HE2 -0.34 -0.01 -0.03 -0.04 2.99 2.58 2dmyA1 LYS 70 HE3 -0.92 0.01 -0.03 -0.04 2.99 2.01 2dmyA1 LEU 71 H -0.07 0.32 -0.40 -0.55 8.37 7.66 2dmyA1 LEU 71 HA -0.00 -0.03 0.39 -0.75 4.35 3.95 2dmyA1 LEU 71 HB2 -0.00 -0.03 0.08 -0.04 1.64 1.64 2dmyA1 LEU 71 HB3 0.06 0.14 0.17 -0.04 1.64 1.98 2dmyA1 LEU 71 HG 0.11 0.03 -0.28 -0.04 1.64 1.46 2dmyA1 LEU 71 HD13 0.04 -0.06 -0.22 -0.04 0.93 0.65 2dmyA1 LEU 71 HD23 0.16 -0.00 -0.07 -0.04 0.89 0.93 2dmyA1 HIS 72 H 0.15 0.75 -0.05 -0.55 8.41 8.71 2dmyA1 HIS 72 HA -0.02 -0.01 0.34 -0.75 4.63 4.18 2dmyA1 HIS 72 HB2 -0.00 0.16 0.06 -0.04 3.26 3.44 2dmyA1 HIS 72 HB3 -0.02 -0.04 -0.07 -0.04 3.20 3.03 2dmyA1 HIS 72 HD2 -0.01 -0.11 -0.00 -0.04 6.97 6.79 2dmyA1 HIS 72 HE1 -0.04 -0.00 0.02 -0.04 7.75 7.68 2dmyA1 VAL 73 H 0.11 0.56 -0.28 -0.55 8.24 8.08 2dmyA1 VAL 73 HA 0.10 -0.01 0.22 -0.75 4.13 3.69 2dmyA1 VAL 73 HB 0.13 0.17 0.07 -0.04 2.12 2.45 2dmyA1 VAL 73 HG13 0.16 -0.03 -0.26 -0.04 0.97 0.80 2dmyA1 VAL 73 HG23 0.12 0.02 -0.12 -0.04 0.95 0.93 2dmyA1 ALA 74 H 0.07 0.47 -0.23 -0.55 8.40 8.16 2dmyA1 ALA 74 HA -0.01 0.01 0.34 -0.75 4.34 3.92 2dmyA1 ALA 74 HB3 0.04 0.03 0.01 -0.04 1.41 1.44 2dmyA1 VAL 75 H 0.02 0.51 -0.14 -0.55 8.24 8.08 2dmyA1 VAL 75 HA 0.02 -0.03 0.30 -0.75 4.13 3.66 2dmyA1 VAL 75 HB -0.04 0.22 0.10 -0.04 2.12 2.36 2dmyA1 VAL 75 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 2dmyA1 VAL 75 HG23 0.05 -0.01 -0.01 -0.04 0.95 0.94 2dmyA1 LYS 76 H -0.03 0.41 -0.46 -0.55 8.42 7.78 2dmyA1 LYS 76 HA -0.01 -0.01 0.40 -0.75 4.32 3.95 2dmyA1 LYS 76 HB2 -0.02 0.21 0.15 -0.04 1.87 2.18 2dmyA1 LYS 76 HB3 0.15 -0.05 -0.02 -0.04 1.79 1.83 2dmyA1 LYS 76 HG2 0.05 -0.05 -0.00 -0.04 1.46 1.42 2dmyA1 LYS 76 HG3 0.01 0.07 0.01 -0.04 1.46 1.50 2dmyA1 LYS 76 HD2 0.07 -0.03 -0.12 -0.04 1.69 1.56 2dmyA1 LYS 76 HD3 0.12 -0.02 -0.10 -0.04 1.68 1.64 2dmyA1 LYS 76 HE2 0.11 0.16 -0.03 -0.04 2.99 3.19 2dmyA1 LYS 76 HE3 0.23 -0.03 -0.01 -0.04 2.99 3.14 2dmyA1 VAL 77 H -0.41 0.45 0.02 -0.55 8.24 7.76 2dmyA1 VAL 77 HA -1.23 0.01 0.32 -0.75 4.13 2.49 2dmyA1 VAL 77 HB -0.22 0.06 0.14 -0.04 2.12 2.05 2dmyA1 VAL 77 HG13 -0.14 -0.01 -0.08 -0.04 0.97 0.70 2dmyA1 VAL 77 HG23 -0.68 -0.01 -0.00 -0.04 0.95 0.22 2dmyA1 LEU 78 H -0.09 0.53 -0.24 -0.55 8.37 8.02 2dmyA1 LEU 78 HA 0.13 0.01 0.37 -0.75 4.35 4.10 2dmyA1 LEU 78 HB2 0.04 0.12 0.01 -0.04 1.64 1.77 2dmyA1 LEU 78 HB3 0.13 -0.05 -0.13 -0.04 1.64 1.55 2dmyA1 LEU 78 HG -0.02 0.13 -0.08 -0.04 1.64 1.63 2dmyA1 LEU 78 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.75 2dmyA1 LEU 78 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 2dmyA1 GLN 79 H 0.00 0.57 -0.04 -0.55 8.47 8.45 2dmyA1 GLN 79 HA 0.03 0.02 0.42 -0.75 4.36 4.07 2dmyA1 GLN 79 HB2 0.02 0.14 0.24 -0.04 2.15 2.51 2dmyA1 GLN 79 HB3 0.03 -0.08 0.03 -0.04 2.02 1.96 2dmyA1 GLN 79 HG2 0.04 -0.06 0.10 -0.04 2.40 2.45 2dmyA1 GLN 79 HG3 0.03 0.26 0.08 -0.04 2.39 2.72 2dmyA1 GLN 79 HE21 -0.00 0.04 -0.15 -0.04 6.97 6.82 2dmyA1 GLN 79 HE22 -0.01 -0.05 -0.07 -0.04 7.69 7.52 2dmyA1 ALA 80 H 0.01 0.59 -0.36 -0.55 8.40 8.10 2dmyA1 ALA 80 HA 0.07 -0.02 0.43 -0.75 4.34 4.06 2dmyA1 ALA 80 HB3 0.18 0.00 0.05 -0.04 1.41 1.60 2dmyA1 MET 81 H 0.04 0.40 -0.05 -0.55 8.47 8.31 2dmyA1 MET 81 HA -0.02 0.05 0.53 -0.75 4.52 4.33 2dmyA1 MET 81 HB2 0.07 -0.01 0.05 -0.04 2.15 2.21 2dmyA1 MET 81 HB3 -0.03 -0.06 0.08 -0.04 2.03 1.98 2dmyA1 MET 81 HG2 0.08 -0.03 -0.01 -0.04 2.63 2.63 2dmyA1 MET 81 HG3 0.10 0.19 0.06 -0.04 2.56 2.87 2dmyA1 MET 81 HE3 0.14 -0.02 -0.11 -0.04 2.10 2.08 2dmyA1 GLY 82 H -0.03 0.37 -0.26 -0.55 8.43 7.96 2dmyA1 GLY 82 HA2 -0.05 0.04 0.26 -0.51 4.01 3.75 2dmyA1 GLY 82 HA3 -0.14 0.11 0.78 -0.51 4.01 4.25 2dmyA1 TYR 83 H 0.04 0.47 0.02 -0.55 8.29 8.27 2dmyA1 TYR 83 HA 0.00 0.19 0.75 -0.75 4.56 4.75 2dmyA1 TYR 83 HB2 -0.01 -0.06 0.00 -0.04 3.06 2.95 2dmyA1 TYR 83 HB3 -0.00 0.05 -0.08 -0.04 2.98 2.90 2dmyA1 TYR 83 HD2 -0.00 -0.00 -0.02 -0.04 7.15 7.09 2dmyA1 TYR 83 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.75 2dmyA1 PRO 84 HA 0.06 -0.01 0.43 -0.51 4.44 4.40 2dmyA1 PRO 84 HB2 0.03 0.01 -0.04 -0.04 2.28 2.24 2dmyA1 PRO 84 HB3 0.04 0.03 0.07 -0.04 2.02 2.12 2dmyA1 PRO 84 HG2 0.06 0.02 0.11 -0.04 2.03 2.18 2dmyA1 PRO 84 HG3 0.07 0.04 0.07 -0.04 2.03 2.18 2dmyA1 PRO 84 HD2 0.31 0.09 0.17 -0.04 3.68 4.21 2dmyA1 PRO 84 HD3 0.17 0.20 0.18 -0.04 3.65 4.17 2dmyA1 THR 85 H 0.06 0.05 0.24 -0.55 8.28 8.07 2dmyA1 THR 85 HA 0.04 0.20 0.86 -0.75 4.39 4.74 2dmyA1 THR 85 HB 0.10 -0.04 0.01 -0.04 4.32 4.35 2dmyA1 THR 85 HG23 0.05 0.02 -0.11 -0.04 1.22 1.14 2dmyA1 GLY 86 H 0.04 -0.05 0.18 -0.55 8.43 8.05 2dmyA1 GLY 86 HA2 -0.09 -0.00 0.28 -0.51 4.01 3.69 2dmyA1 GLY 86 HA3 -0.14 0.27 0.97 -0.51 4.01 4.60 2dmyA1 PHE 87 H 0.05 0.09 0.18 -0.55 8.34 8.11 2dmyA1 PHE 87 HA -0.01 0.10 0.52 -0.75 4.62 4.47 2dmyA1 PHE 87 HB2 -0.03 -0.08 -0.19 -0.04 3.15 2.81 2dmyA1 PHE 87 HB3 -0.02 0.02 -0.07 -0.04 3.06 2.94 2dmyA1 PHE 87 HD2 -0.03 -0.08 -0.11 -0.04 7.28 7.02 2dmyA1 PHE 87 HE2 -0.03 -0.05 0.02 -0.04 7.38 7.28 2dmyA1 PHE 87 HZ -0.03 -0.06 0.03 -0.04 7.32 7.22 2dmyA1 ASP 88 H 0.17 0.34 0.17 -0.55 8.40 8.53 2dmyA1 ASP 88 HA 0.07 0.10 0.47 -0.75 4.63 4.52 2dmyA1 ASP 88 HB2 0.03 -0.01 -0.17 -0.04 2.71 2.52 2dmyA1 ASP 88 HB3 0.03 -0.05 0.10 -0.04 2.70 2.74 2dmyA1 ALA 89 H 0.03 0.16 0.13 -0.55 8.40 8.19 2dmyA1 ALA 89 HA 0.02 0.01 0.36 -0.75 4.34 3.97 2dmyA1 ALA 89 HB3 0.03 0.06 0.03 -0.04 1.41 1.48 2dmyA1 ASP 90 H 0.03 0.02 -0.32 -0.55 8.40 7.58 2dmyA1 ASP 90 HA 0.02 0.26 0.86 -0.75 4.63 5.01 2dmyA1 ASP 90 HB2 0.02 -0.09 -0.08 -0.04 2.71 2.52 2dmyA1 ASP 90 HB3 -0.02 0.05 0.12 -0.04 2.70 2.81 2dmyA1 ILE 91 H 0.01 0.07 -0.24 -0.55 8.25 7.54 2dmyA1 ILE 91 HA 0.01 -0.03 0.33 -0.75 4.18 3.73 2dmyA1 ILE 91 HB 0.01 -0.01 -0.02 -0.04 1.89 1.82 2dmyA1 ILE 91 HG12 0.01 0.00 -0.03 -0.04 1.49 1.43 2dmyA1 ILE 91 HG13 0.01 0.06 -0.13 -0.04 1.21 1.11 2dmyA1 ILE 91 HG23 0.01 0.01 0.03 -0.04 0.93 0.93 2dmyA1 ILE 91 HD13 0.01 0.01 -0.08 -0.04 0.88 0.77 2dmyA1 SER 92 H 0.00 0.05 0.21 -0.55 8.46 8.17 2dmyA1 SER 92 HA -0.00 0.20 0.77 -0.75 4.49 4.70 2dmyA1 SER 92 HB2 0.00 -0.03 0.19 -0.04 3.95 4.08 2dmyA1 SER 92 HB3 -0.00 0.05 0.04 -0.04 3.93 3.98 2dmyA1 GLY 93 H 0.00 0.03 0.12 -0.55 8.43 8.04 2dmyA1 GLY 93 HA2 0.00 0.02 0.22 -0.51 4.01 3.74 2dmyA1 GLY 93 HA3 0.00 0.23 0.87 -0.51 4.01 4.60 2dmyA1 PRO 94 HA 0.00 0.08 0.41 -0.51 4.44 4.42 2dmyA1 PRO 94 HB2 0.00 0.04 0.04 -0.04 2.28 2.32 2dmyA1 PRO 94 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2dmyA1 PRO 94 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 2dmyA1 PRO 94 HG3 0.00 0.04 0.07 -0.04 2.03 2.09 2dmyA1 PRO 94 HD2 0.00 0.18 0.23 -0.04 3.68 4.05 2dmyA1 PRO 94 HD3 0.00 0.11 0.17 -0.04 3.65 3.89 2dmyA1 SER 95 H 0.00 0.06 -0.58 -0.55 8.46 7.40 2dmyA1 SER 95 HA 0.00 0.18 0.91 -0.75 4.49 4.83 2dmyA1 SER 95 HB2 0.00 -0.03 -0.08 -0.04 3.95 3.80 2dmyA1 SER 95 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.84 2dmyA1 SER 96 H 0.00 0.21 0.14 -0.55 8.46 8.27 2dmyA1 SER 96 HA 0.00 0.14 0.88 -0.75 4.49 4.76 2dmyA1 SER 96 HB2 0.01 -0.07 0.07 -0.04 3.95 3.92 2dmyA1 SER 96 HB3 0.00 0.01 -0.11 -0.04 3.93 3.79 2dmyA1 GLY 97 H 0.01 0.07 0.04 -0.55 8.43 8.01 2dmyA1 GLY 97 HA2 0.00 0.12 0.22 -0.51 4.01 3.85 2dmyA1 GLY 97 HA3 0.01 0.07 0.20 -0.51 4.01 3.77