============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 9 1.000 5.241 -12.430 -5.276 -99.200 -91.000 PHE 20 1.000 -0.627 -10.280 6.710 -99.200 -91.000 PHE 32 1.000 -9.900 4.859 -1.234 -99.200 -91.000 PHE 34 1.000 -4.907 4.378 1.116 -99.200 -91.000 PHE 45 1.000 6.939 -8.094 -1.560 -99.200 -91.000 TYR 71 0.840 -5.427 -11.093 0.646 -99.200 -91.000 HIS 80 0.900 -3.324 -7.134 -10.675 -99.200 -91.000 HIS 82 0.900 1.617 2.447 -7.914 -99.200 -91.000 PHE 89 1.000 -6.316 1.882 -3.571 -99.200 -91.000 TYR 106 0.840 7.505 -7.127 4.950 -99.200 -91.000 PHE 110 1.000 14.014 8.158 -0.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ueqA12 GLY 1 HA2 0.00 -0.03 0.11 -0.51 4.01 3.58 1ueqA12 GLY 1 HA3 0.00 -0.07 0.17 -0.51 4.01 3.60 1ueqA12 SER 2 H 0.00 0.06 0.06 -0.55 8.46 8.03 1ueqA12 SER 2 HA 0.00 0.05 0.52 -0.75 4.49 4.31 1ueqA12 SER 2 HB2 0.00 -0.04 0.15 -0.04 3.95 4.02 1ueqA12 SER 2 HB3 0.00 -0.01 0.17 -0.04 3.93 4.05 1ueqA12 SER 3 H 0.00 0.25 0.30 -0.55 8.46 8.47 1ueqA12 SER 3 HA 0.01 0.08 0.53 -0.75 4.49 4.36 1ueqA12 SER 3 HB2 0.01 -0.11 0.06 -0.04 3.95 3.86 1ueqA12 SER 3 HB3 0.01 0.06 -0.16 -0.04 3.93 3.80 1ueqA12 GLY 4 H 0.01 0.13 -0.10 -0.55 8.43 7.92 1ueqA12 GLY 4 HA2 0.00 0.08 0.44 -0.51 4.01 4.02 1ueqA12 GLY 4 HA3 0.00 0.02 0.43 -0.51 4.01 3.95 1ueqA12 SER 5 H 0.01 0.29 0.17 -0.55 8.46 8.39 1ueqA12 SER 5 HA 0.01 0.10 0.49 -0.75 4.49 4.33 1ueqA12 SER 5 HB2 0.01 0.07 0.04 -0.04 3.95 4.03 1ueqA12 SER 5 HB3 0.01 0.13 0.04 -0.04 3.93 4.06 1ueqA12 SER 6 H 0.02 0.33 0.20 -0.55 8.46 8.47 1ueqA12 SER 6 HA 0.03 0.13 0.43 -0.75 4.49 4.32 1ueqA12 SER 6 HB2 0.03 -0.01 0.04 -0.04 3.95 3.97 1ueqA12 SER 6 HB3 0.02 0.07 0.15 -0.04 3.93 4.14 1ueqA12 GLY 7 H 0.04 0.22 0.18 -0.55 8.43 8.32 1ueqA12 GLY 7 HA2 0.06 -0.04 0.28 -0.51 4.01 3.80 1ueqA12 GLY 7 HA3 0.07 0.26 0.67 -0.51 4.01 4.51 1ueqA12 LEU 8 H 0.11 0.15 0.03 -0.55 8.37 8.12 1ueqA12 LEU 8 HA 0.10 0.19 0.74 -0.75 4.35 4.63 1ueqA12 LEU 8 HB2 0.08 0.02 0.07 -0.04 1.64 1.77 1ueqA12 LEU 8 HB3 0.11 -0.11 0.23 -0.04 1.64 1.83 1ueqA12 LEU 8 HG 0.10 0.05 0.07 -0.04 1.64 1.82 1ueqA12 LEU 8 HD13 0.05 0.00 0.03 -0.04 0.93 0.98 1ueqA12 LEU 8 HD23 0.11 0.00 -0.01 -0.04 0.89 0.96 1ueqA12 PHE 9 H 0.24 0.04 0.17 -0.55 8.34 8.23 1ueqA12 PHE 9 HA 0.20 0.07 0.40 -0.75 4.62 4.53 1ueqA12 PHE 9 HB2 -0.04 0.01 0.14 -0.04 3.15 3.22 1ueqA12 PHE 9 HB3 0.01 -0.01 0.08 -0.04 3.06 3.10 1ueqA12 PHE 9 HD2 -0.14 0.20 -0.23 -0.04 7.28 7.07 1ueqA12 PHE 9 HE2 -0.09 0.01 -0.09 -0.04 7.38 7.16 1ueqA12 PHE 9 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 1ueqA12 THR 10 H -0.89 0.08 0.07 -0.55 8.28 7.00 1ueqA12 THR 10 HA -0.08 0.21 0.34 -0.75 4.39 4.10 1ueqA12 THR 10 HB -0.57 0.03 0.10 -0.04 4.32 3.84 1ueqA12 THR 10 HG23 -0.10 -0.03 -0.10 -0.04 1.22 0.95 1ueqA12 ARG 11 H -0.19 0.08 -0.12 -0.55 8.46 7.68 1ueqA12 ARG 11 HA 0.31 0.06 0.32 -0.75 4.34 4.28 1ueqA12 ARG 11 HB2 0.13 0.15 0.27 -0.04 1.90 2.40 1ueqA12 ARG 11 HB3 0.12 -0.00 0.09 -0.04 1.80 1.96 1ueqA12 ARG 11 HG2 0.19 -0.03 0.04 -0.04 1.67 1.83 1ueqA12 ARG 11 HG3 0.51 -0.05 -0.12 -0.04 1.67 1.97 1ueqA12 ARG 11 HD2 0.12 -0.05 0.00 -0.04 3.22 3.26 1ueqA12 ARG 11 HD3 0.19 0.21 0.08 -0.04 3.22 3.66 1ueqA12 ASP 12 H 0.05 0.29 -0.07 -0.55 8.40 8.11 1ueqA12 ASP 12 HA 0.07 0.20 0.28 -0.75 4.63 4.42 1ueqA12 ASP 12 HB2 0.05 0.06 0.03 -0.04 2.71 2.80 1ueqA12 ASP 12 HB3 0.04 -0.01 0.01 -0.04 2.70 2.70 1ueqA12 ALA 13 H -0.02 0.05 -0.44 -0.55 8.40 7.44 1ueqA12 ALA 13 HA 0.05 0.01 0.31 -0.75 4.34 3.96 1ueqA12 ALA 13 HB3 0.17 0.05 0.04 -0.04 1.41 1.62 1ueqA12 SER 14 H 0.01 0.43 -0.80 -0.55 8.46 7.56 1ueqA12 SER 14 HA -0.08 0.15 0.38 -0.75 4.49 4.19 1ueqA12 SER 14 HB2 -0.04 0.04 0.06 -0.04 3.95 3.98 1ueqA12 SER 14 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.87 1ueqA12 GLN 15 H 0.02 -0.07 -1.15 -0.55 8.47 6.72 1ueqA12 GLN 15 HA 0.01 0.22 0.63 -0.75 4.36 4.46 1ueqA12 GLN 15 HB2 -0.02 -0.29 -0.13 -0.04 2.15 1.66 1ueqA12 GLN 15 HB3 0.01 0.13 -0.05 -0.04 2.02 2.07 1ueqA12 GLN 15 HG2 0.02 -0.13 -0.37 -0.04 2.40 1.88 1ueqA12 GLN 15 HG3 0.04 0.10 -0.13 -0.04 2.39 2.35 1ueqA12 GLN 15 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.91 1ueqA12 GLN 15 HE22 0.04 0.39 0.10 -0.04 7.69 8.18 1ueqA12 LEU 16 H 0.07 0.44 0.07 -0.55 8.37 8.40 1ueqA12 LEU 16 HA 0.09 0.10 0.64 -0.75 4.35 4.43 1ueqA12 LEU 16 HB2 0.38 0.08 -0.00 -0.04 1.64 2.06 1ueqA12 LEU 16 HB3 0.29 0.01 -0.03 -0.04 1.64 1.87 1ueqA12 LEU 16 HG 0.01 -0.13 0.09 -0.04 1.64 1.57 1ueqA12 LEU 16 HD13 -0.18 0.00 -0.03 -0.04 0.93 0.68 1ueqA12 LEU 16 HD23 -0.52 0.01 -0.02 -0.04 0.89 0.33 1ueqA12 LYS 17 H 0.18 0.26 0.10 -0.55 8.42 8.41 1ueqA12 LYS 17 HA 0.04 0.11 0.64 -0.75 4.32 4.36 1ueqA12 LYS 17 HB2 -0.03 -0.01 0.00 -0.04 1.87 1.79 1ueqA12 LYS 17 HB3 -0.07 0.00 -0.05 -0.04 1.79 1.63 1ueqA12 LYS 17 HG2 -0.00 0.01 0.01 -0.04 1.46 1.43 1ueqA12 LYS 17 HG3 0.02 0.11 -0.47 -0.04 1.46 1.08 1ueqA12 LYS 17 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.55 1ueqA12 LYS 17 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.54 1ueqA12 LYS 17 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1ueqA12 LYS 17 HE3 0.01 0.06 -0.12 -0.04 2.99 2.89 1ueqA12 GLY 18 H 0.01 0.28 0.09 -0.55 8.43 8.27 1ueqA12 GLY 18 HA2 -0.09 0.00 0.36 -0.51 4.01 3.77 1ueqA12 GLY 18 HA3 -0.10 0.30 0.72 -0.51 4.01 4.41 1ueqA12 THR 19 H 0.02 0.56 0.31 -0.55 8.28 8.63 1ueqA12 THR 19 HA 0.14 0.16 0.76 -0.75 4.39 4.69 1ueqA12 THR 19 HB 0.02 -0.06 0.02 -0.04 4.32 4.26 1ueqA12 THR 19 HG23 0.05 0.03 0.03 -0.04 1.22 1.28 1ueqA12 PHE 20 H 0.26 0.20 0.20 -0.55 8.34 8.44 1ueqA12 PHE 20 HA 0.01 0.20 1.12 -0.75 4.62 5.20 1ueqA12 PHE 20 HB2 0.01 -0.04 0.11 -0.04 3.15 3.19 1ueqA12 PHE 20 HB3 0.03 0.07 0.04 -0.04 3.06 3.16 1ueqA12 PHE 20 HD2 0.04 -0.07 -0.26 -0.04 7.28 6.95 1ueqA12 PHE 20 HE2 0.05 -0.03 -0.16 -0.04 7.38 7.20 1ueqA12 PHE 20 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.20 1ueqA12 LEU 21 H -0.02 0.67 0.38 -0.55 8.37 8.85 1ueqA12 LEU 21 HA 0.05 0.17 0.81 -0.75 4.35 4.62 1ueqA12 LEU 21 HB2 -0.03 -0.07 -0.11 -0.04 1.64 1.39 1ueqA12 LEU 21 HB3 -0.00 0.06 0.10 -0.04 1.64 1.76 1ueqA12 LEU 21 HG -0.03 0.10 -0.09 -0.04 1.64 1.58 1ueqA12 LEU 21 HD13 0.01 0.03 -0.25 -0.04 0.93 0.68 1ueqA12 LEU 21 HD23 -0.06 -0.01 -0.33 -0.04 0.89 0.44 1ueqA12 SER 22 H 0.02 0.32 0.24 -0.55 8.46 8.50 1ueqA12 SER 22 HA 0.01 0.19 0.52 -0.75 4.49 4.46 1ueqA12 SER 22 HB2 0.06 0.04 0.05 -0.04 3.95 4.06 1ueqA12 SER 22 HB3 0.03 -0.03 -0.01 -0.04 3.93 3.88 1ueqA12 THR 23 H 0.01 0.60 0.35 -0.55 8.28 8.69 1ueqA12 THR 23 HA 0.02 0.16 0.65 -0.75 4.39 4.47 1ueqA12 THR 23 HB -0.00 0.07 -0.22 -0.04 4.32 4.13 1ueqA12 THR 23 HG23 -0.03 -0.01 -0.19 -0.04 1.22 0.95 1ueqA12 THR 24 H 0.05 0.27 0.10 -0.55 8.28 8.15 1ueqA12 THR 24 HA 0.10 0.34 0.88 -0.75 4.39 4.96 1ueqA12 THR 24 HB 0.06 0.00 0.07 -0.04 4.32 4.41 1ueqA12 THR 24 HG23 0.08 -0.01 -0.35 -0.04 1.22 0.90 1ueqA12 LEU 25 H 0.22 0.36 0.14 -0.55 8.37 8.55 1ueqA12 LEU 25 HA 0.14 0.16 0.82 -0.75 4.35 4.71 1ueqA12 LEU 25 HB2 0.56 0.01 -0.09 -0.04 1.64 2.08 1ueqA12 LEU 25 HB3 0.25 0.07 -0.09 -0.04 1.64 1.83 1ueqA12 LEU 25 HG 0.29 0.02 -0.13 -0.04 1.64 1.79 1ueqA12 LEU 25 HD13 0.46 -0.03 -0.14 -0.04 0.93 1.17 1ueqA12 LEU 25 HD23 0.11 0.02 -0.22 -0.04 0.89 0.77 1ueqA12 LYS 26 H 0.08 0.14 0.11 -0.55 8.42 8.20 1ueqA12 LYS 26 HA 0.05 0.28 0.72 -0.75 4.32 4.63 1ueqA12 LYS 26 HB2 0.03 -0.02 -0.00 -0.04 1.87 1.84 1ueqA12 LYS 26 HB3 0.01 -0.08 -0.03 -0.04 1.79 1.64 1ueqA12 LYS 26 HG2 -0.02 0.06 -0.38 -0.04 1.46 1.08 1ueqA12 LYS 26 HG3 0.01 0.06 -0.31 -0.04 1.46 1.19 1ueqA12 LYS 26 HD2 -0.00 0.13 -0.03 -0.04 1.69 1.74 1ueqA12 LYS 26 HD3 0.00 -0.06 -0.06 -0.04 1.68 1.52 1ueqA12 LYS 26 HE2 -0.02 -0.10 -0.18 -0.04 2.99 2.65 1ueqA12 LYS 26 HE3 -0.03 0.12 -0.20 -0.04 2.99 2.84 1ueqA12 LYS 27 H -0.08 0.83 0.15 -0.55 8.42 8.77 1ueqA12 LYS 27 HA -0.54 0.01 0.46 -0.75 4.32 3.48 1ueqA12 LYS 27 HB2 -0.47 0.01 0.00 -0.04 1.87 1.38 1ueqA12 LYS 27 HB3 -0.17 -0.01 0.20 -0.04 1.79 1.77 1ueqA12 LYS 27 HG2 -0.22 -0.08 -0.34 -0.04 1.46 0.78 1ueqA12 LYS 27 HG3 -0.57 -0.12 -0.26 -0.04 1.46 0.47 1ueqA12 LYS 27 HD2 -0.34 -0.08 -0.09 -0.04 1.69 1.14 1ueqA12 LYS 27 HD3 -0.09 0.19 -0.45 -0.04 1.68 1.29 1ueqA12 LYS 27 HE2 -0.08 -0.11 -0.15 -0.04 2.99 2.61 1ueqA12 LYS 27 HE3 -0.14 -0.11 0.10 -0.04 2.99 2.80 1ueqA12 SER 28 H -0.16 0.22 0.13 -0.55 8.46 8.10 1ueqA12 SER 28 HA -0.06 0.10 0.58 -0.75 4.49 4.36 1ueqA12 SER 28 HB2 -0.05 -0.03 0.26 -0.04 3.95 4.09 1ueqA12 SER 28 HB3 -0.04 0.01 0.10 -0.04 3.93 3.96 1ueqA12 ASN 29 H -0.06 0.15 0.18 -0.55 8.53 8.25 1ueqA12 ASN 29 HA -0.05 0.17 0.84 -0.75 4.76 4.96 1ueqA12 ASN 29 HB2 -0.03 -0.01 0.13 -0.04 2.88 2.93 1ueqA12 ASN 29 HB3 -0.03 0.03 0.05 -0.04 2.79 2.79 1ueqA12 ASN 29 HD21 -0.03 -0.04 0.05 -0.04 7.03 6.97 1ueqA12 ASN 29 HD22 -0.02 0.04 -0.03 -0.04 7.74 7.69 1ueqA12 MET 30 H -0.05 0.17 0.10 -0.55 8.47 8.14 1ueqA12 MET 30 HA -0.05 0.03 0.38 -0.75 4.52 4.12 1ueqA12 MET 30 HB2 -0.05 0.11 0.14 -0.04 2.15 2.30 1ueqA12 MET 30 HB3 -0.05 0.01 -0.03 -0.04 2.03 1.93 1ueqA12 MET 30 HG2 -0.03 0.01 0.05 -0.04 2.63 2.62 1ueqA12 MET 30 HG3 -0.03 -0.05 -0.09 -0.04 2.56 2.34 1ueqA12 MET 30 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.02 1ueqA12 GLY 31 H -0.13 0.66 -0.18 -0.55 8.43 8.23 1ueqA12 GLY 31 HA2 -0.26 0.18 0.56 -0.51 4.01 3.98 1ueqA12 GLY 31 HA3 -0.12 0.03 0.03 -0.51 4.01 3.43 1ueqA12 PHE 32 H -0.06 0.20 0.15 -0.55 8.34 8.08 1ueqA12 PHE 32 HA -0.07 0.12 0.84 -0.75 4.62 4.76 1ueqA12 PHE 32 HB2 -1.14 0.07 0.04 -0.04 3.15 2.08 1ueqA12 PHE 32 HB3 -0.17 -0.08 0.04 -0.04 3.06 2.82 1ueqA12 PHE 32 HD2 -0.07 -0.04 -0.03 -0.04 7.28 7.10 1ueqA12 PHE 32 HE2 0.19 0.17 -0.01 -0.04 7.38 7.69 1ueqA12 PHE 32 HZ 0.20 0.05 -0.07 -0.04 7.32 7.46 1ueqA12 GLY 33 H 0.16 0.11 0.16 -0.55 8.43 8.31 1ueqA12 GLY 33 HA2 0.03 0.20 0.47 -0.51 4.01 4.20 1ueqA12 GLY 33 HA3 0.11 -0.30 0.37 -0.51 4.01 3.68 1ueqA12 PHE 34 H -0.19 0.50 -0.70 -0.55 8.34 7.40 1ueqA12 PHE 34 HA -0.00 0.09 0.70 -0.75 4.62 4.66 1ueqA12 PHE 34 HB2 -0.03 0.08 0.03 -0.04 3.15 3.20 1ueqA12 PHE 34 HB3 0.00 -0.04 -0.15 -0.04 3.06 2.84 1ueqA12 PHE 34 HD2 -0.03 0.00 -0.28 -0.04 7.28 6.93 1ueqA12 PHE 34 HE2 -0.16 -0.00 -0.17 -0.04 7.38 7.00 1ueqA12 PHE 34 HZ -0.35 0.04 -0.14 -0.04 7.32 6.83 1ueqA12 THR 35 H 0.17 0.57 0.34 -0.55 8.28 8.81 1ueqA12 THR 35 HA -0.16 0.16 0.77 -0.75 4.39 4.41 1ueqA12 THR 35 HB 0.02 0.08 0.10 -0.04 4.32 4.48 1ueqA12 THR 35 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 1ueqA12 ILE 36 H 0.04 0.21 0.18 -0.55 8.25 8.13 1ueqA12 ILE 36 HA 0.13 0.12 1.07 -0.75 4.18 4.75 1ueqA12 ILE 36 HB 0.32 -0.00 -0.03 -0.04 1.89 2.13 1ueqA12 ILE 36 HG12 0.32 0.03 -0.19 -0.04 1.49 1.61 1ueqA12 ILE 36 HG13 0.29 0.03 -0.49 -0.04 1.21 1.00 1ueqA12 ILE 36 HG23 0.23 0.04 -0.11 -0.04 0.93 1.05 1ueqA12 ILE 36 HD13 -0.73 -0.00 -0.15 -0.04 0.88 -0.04 1ueqA12 ILE 37 H -0.01 0.67 0.40 -0.55 8.25 8.76 1ueqA12 ILE 37 HA -0.68 0.12 0.49 -0.75 4.18 3.35 1ueqA12 ILE 37 HB -0.07 0.04 0.09 -0.04 1.89 1.91 1ueqA12 ILE 37 HG12 -0.12 -0.04 -0.23 -0.04 1.49 1.05 1ueqA12 ILE 37 HG13 -0.20 0.08 0.06 -0.04 1.21 1.10 1ueqA12 ILE 37 HG23 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1ueqA12 ILE 37 HD13 -0.03 0.00 -0.02 -0.04 0.88 0.78 1ueqA12 GLY 38 H -0.81 0.51 0.20 -0.55 8.43 7.79 1ueqA12 GLY 38 HA2 -0.09 0.33 0.23 -0.51 4.01 3.97 1ueqA12 GLY 38 HA3 -0.07 -0.01 0.31 -0.51 4.01 3.73 1ueqA12 GLY 39 H -0.05 0.30 -0.02 -0.55 8.43 8.11 1ueqA12 GLY 39 HA2 -0.04 0.10 0.23 -0.51 4.01 3.79 1ueqA12 GLY 39 HA3 -0.03 -0.02 0.41 -0.51 4.01 3.86 1ueqA12 ASP 40 H -0.02 0.06 0.11 -0.55 8.40 8.00 1ueqA12 ASP 40 HA 0.02 0.11 0.56 -0.75 4.63 4.57 1ueqA12 ASP 40 HB2 -0.01 0.18 -0.29 -0.04 2.71 2.55 1ueqA12 ASP 40 HB3 -0.01 -0.06 -0.03 -0.04 2.70 2.56 1ueqA12 GLU 41 H -0.03 0.05 0.22 -0.55 8.60 8.29 1ueqA12 GLU 41 HA -0.04 0.25 0.82 -0.75 4.29 4.57 1ueqA12 GLU 41 HB2 -0.05 -0.04 0.11 -0.04 2.09 2.07 1ueqA12 GLU 41 HB3 -0.06 0.07 -0.00 -0.04 1.99 1.95 1ueqA12 GLU 41 HG2 -0.03 0.06 -0.04 -0.04 2.34 2.28 1ueqA12 GLU 41 HG3 -0.03 0.02 -0.02 -0.04 2.34 2.26 1ueqA12 PRO 42 HA 0.00 0.28 -0.02 -0.51 4.44 4.19 1ueqA12 PRO 42 HB2 0.01 0.28 -0.04 -0.04 2.28 2.49 1ueqA12 PRO 42 HB3 -0.05 -0.15 -0.17 -0.04 2.02 1.61 1ueqA12 PRO 42 HG2 -0.07 0.08 -0.03 -0.04 2.03 1.97 1ueqA12 PRO 42 HG3 -0.06 0.04 0.03 -0.04 2.03 2.01 1ueqA12 PRO 42 HD2 -0.06 0.12 0.12 -0.04 3.68 3.82 1ueqA12 PRO 42 HD3 -0.06 0.12 0.13 -0.04 3.65 3.81 1ueqA12 ASP 43 H -0.07 0.23 -0.62 -0.55 8.40 7.39 1ueqA12 ASP 43 HA -0.12 0.15 0.44 -0.75 4.63 4.35 1ueqA12 ASP 43 HB2 -0.48 0.02 0.14 -0.04 2.71 2.35 1ueqA12 ASP 43 HB3 -0.22 -0.01 -0.19 -0.04 2.70 2.24 1ueqA12 GLU 44 H -0.09 0.12 0.19 -0.55 8.60 8.28 1ueqA12 GLU 44 HA -0.31 0.13 0.73 -0.75 4.29 4.08 1ueqA12 GLU 44 HB2 -0.06 -0.17 0.32 -0.04 2.09 2.13 1ueqA12 GLU 44 HB3 -0.07 0.12 0.17 -0.04 1.99 2.16 1ueqA12 GLU 44 HG2 -0.07 0.14 0.07 -0.04 2.34 2.44 1ueqA12 GLU 44 HG3 -0.08 -0.07 0.06 -0.04 2.34 2.21 1ueqA12 PHE 45 H -0.67 0.11 0.23 -0.55 8.34 7.46 1ueqA12 PHE 45 HA -0.04 0.25 0.47 -0.75 4.62 4.54 1ueqA12 PHE 45 HB2 -0.14 0.00 -0.01 -0.04 3.15 2.96 1ueqA12 PHE 45 HB3 -0.18 0.06 0.07 -0.04 3.06 2.98 1ueqA12 PHE 45 HD2 -0.18 0.05 0.08 -0.04 7.28 7.19 1ueqA12 PHE 45 HE2 -0.33 -0.08 0.03 -0.04 7.38 6.96 1ueqA12 PHE 45 HZ -0.18 0.01 0.02 -0.04 7.32 7.12 1ueqA12 LEU 46 H 0.11 0.24 0.30 -0.55 8.37 8.47 1ueqA12 LEU 46 HA 0.01 0.19 1.03 -0.75 4.35 4.82 1ueqA12 LEU 46 HB2 0.07 0.06 0.21 -0.04 1.64 1.94 1ueqA12 LEU 46 HB3 0.10 -0.03 0.03 -0.04 1.64 1.70 1ueqA12 LEU 46 HG 0.07 0.04 0.01 -0.04 1.64 1.72 1ueqA12 LEU 46 HD13 0.11 -0.01 -0.11 -0.04 0.93 0.87 1ueqA12 LEU 46 HD23 0.18 -0.02 -0.16 -0.04 0.89 0.85 1ueqA12 GLN 47 H -0.00 0.66 0.37 -0.55 8.47 8.96 1ueqA12 GLN 47 HA -0.01 0.18 0.95 -0.75 4.36 4.72 1ueqA12 GLN 47 HB2 0.01 -0.08 -0.09 -0.04 2.15 1.94 1ueqA12 GLN 47 HB3 0.00 0.12 -0.13 -0.04 2.02 1.97 1ueqA12 GLN 47 HG2 -0.04 0.02 -0.29 -0.04 2.40 2.06 1ueqA12 GLN 47 HG3 0.02 -0.07 -0.44 -0.04 2.39 1.86 1ueqA12 GLN 47 HE21 0.01 0.47 -0.03 -0.04 6.97 7.37 1ueqA12 GLN 47 HE22 0.04 0.55 -0.00 -0.04 7.69 8.24 1ueqA12 VAL 48 H -0.02 0.79 0.17 -0.55 8.24 8.63 1ueqA12 VAL 48 HA 0.10 0.07 0.72 -0.75 4.13 4.27 1ueqA12 VAL 48 HB -0.04 -0.05 0.24 -0.04 2.12 2.23 1ueqA12 VAL 48 HG13 0.03 -0.02 -0.27 -0.04 0.97 0.66 1ueqA12 VAL 48 HG23 -0.20 0.00 -0.07 -0.04 0.95 0.64 1ueqA12 LYS 49 H 0.10 0.47 0.33 -0.55 8.42 8.77 1ueqA12 LYS 49 HA 0.04 0.05 0.30 -0.75 4.32 3.96 1ueqA12 LYS 49 HB2 0.05 -0.06 -0.54 -0.04 1.87 1.28 1ueqA12 LYS 49 HB3 0.06 -0.08 -0.19 -0.04 1.79 1.54 1ueqA12 LYS 49 HG2 0.04 -0.01 -0.12 -0.04 1.46 1.33 1ueqA12 LYS 49 HG3 0.02 -0.02 -0.10 -0.04 1.46 1.31 1ueqA12 LYS 49 HD2 0.04 0.18 -0.06 -0.04 1.69 1.81 1ueqA12 LYS 49 HD3 0.03 -0.04 -0.10 -0.04 1.68 1.54 1ueqA12 LYS 49 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.90 1ueqA12 LYS 49 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1ueqA12 SER 50 H 0.08 0.27 0.06 -0.55 8.46 8.33 1ueqA12 SER 50 HA 0.05 0.07 0.28 -0.75 4.49 4.13 1ueqA12 SER 50 HB2 0.05 -0.05 -0.22 -0.04 3.95 3.69 1ueqA12 SER 50 HB3 0.04 0.09 -0.03 -0.04 3.93 3.99 1ueqA12 VAL 51 H 0.05 0.18 0.03 -0.55 8.24 7.95 1ueqA12 VAL 51 HA 0.15 0.09 0.89 -0.75 4.13 4.51 1ueqA12 VAL 51 HB 0.04 -0.01 0.05 -0.04 2.12 2.15 1ueqA12 VAL 51 HG13 0.07 0.05 -0.17 -0.04 0.97 0.89 1ueqA12 VAL 51 HG23 0.01 0.02 -0.44 -0.04 0.95 0.50 1ueqA12 ILE 52 H 0.09 0.57 0.14 -0.55 8.25 8.50 1ueqA12 ILE 52 HA 0.03 0.12 0.64 -0.75 4.18 4.22 1ueqA12 ILE 52 HB 0.04 -0.08 0.03 -0.04 1.89 1.83 1ueqA12 ILE 52 HG12 0.00 0.02 -0.08 -0.04 1.49 1.39 1ueqA12 ILE 52 HG13 0.02 0.03 -0.05 -0.04 1.21 1.17 1ueqA12 ILE 52 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.84 1ueqA12 ILE 52 HD13 0.03 -0.03 -0.33 -0.04 0.88 0.50 1ueqA12 PRO 53 HA 0.03 0.07 0.56 -0.51 4.44 4.58 1ueqA12 PRO 53 HB2 0.02 0.04 0.00 -0.04 2.28 2.29 1ueqA12 PRO 53 HB3 0.02 0.06 0.12 -0.04 2.02 2.17 1ueqA12 PRO 53 HG2 0.01 0.02 0.05 -0.04 2.03 2.08 1ueqA12 PRO 53 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1ueqA12 PRO 53 HD2 0.02 0.06 0.25 -0.04 3.68 3.97 1ueqA12 PRO 53 HD3 0.03 0.25 0.25 -0.04 3.65 4.13 1ueqA12 ASP 54 H 0.02 0.16 0.12 -0.55 8.40 8.15 1ueqA12 ASP 54 HA 0.01 0.03 0.36 -0.75 4.63 4.28 1ueqA12 ASP 54 HB2 0.01 -0.03 -0.11 -0.04 2.71 2.53 1ueqA12 ASP 54 HB3 0.01 0.15 0.23 -0.04 2.70 3.05 1ueqA12 GLY 55 H 0.03 0.30 -0.97 -0.55 8.43 7.23 1ueqA12 GLY 55 HA2 0.01 0.14 0.42 -0.51 4.01 4.07 1ueqA12 GLY 55 HA3 0.03 0.03 0.30 -0.51 4.01 3.87 1ueqA12 PRO 56 HA 0.04 0.15 0.19 -0.51 4.44 4.31 1ueqA12 PRO 56 HB2 0.06 0.04 0.12 -0.04 2.28 2.46 1ueqA12 PRO 56 HB3 0.02 0.08 0.18 -0.04 2.02 2.26 1ueqA12 PRO 56 HG2 0.07 -0.19 0.22 -0.04 2.03 2.10 1ueqA12 PRO 56 HG3 -0.03 0.09 0.26 -0.04 2.03 2.31 1ueqA12 PRO 56 HD2 0.02 0.09 0.26 -0.04 3.68 4.01 1ueqA12 PRO 56 HD3 0.00 0.20 0.29 -0.04 3.65 4.10 1ueqA12 ALA 57 H 0.12 0.04 -0.32 -0.55 8.40 7.69 1ueqA12 ALA 57 HA 0.13 0.09 0.51 -0.75 4.34 4.31 1ueqA12 ALA 57 HB3 0.25 0.05 -0.10 -0.04 1.41 1.56 1ueqA12 ALA 58 H 0.07 0.19 -0.10 -0.55 8.40 8.02 1ueqA12 ALA 58 HA 0.03 0.09 0.43 -0.75 4.34 4.14 1ueqA12 ALA 58 HB3 0.03 0.06 0.08 -0.04 1.41 1.54 1ueqA12 GLN 59 H 0.04 0.47 -0.20 -0.55 8.47 8.23 1ueqA12 GLN 59 HA 0.02 0.06 0.34 -0.75 4.36 4.03 1ueqA12 GLN 59 HB2 0.03 -0.02 -0.03 -0.04 2.15 2.10 1ueqA12 GLN 59 HB3 0.02 -0.00 0.03 -0.04 2.02 2.03 1ueqA12 GLN 59 HG2 0.02 -0.05 -0.05 -0.04 2.40 2.27 1ueqA12 GLN 59 HG3 0.02 0.16 -0.24 -0.04 2.39 2.29 1ueqA12 GLN 59 HE21 0.01 0.01 -0.07 -0.04 6.97 6.88 1ueqA12 GLN 59 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.62 1ueqA12 ASP 60 H 0.04 0.23 -0.49 -0.55 8.40 7.64 1ueqA12 ASP 60 HA 0.03 0.14 0.86 -0.75 4.63 4.90 1ueqA12 ASP 60 HB2 0.05 0.09 0.16 -0.04 2.71 2.97 1ueqA12 ASP 60 HB3 0.04 -0.07 0.13 -0.04 2.70 2.77 1ueqA12 GLY 61 H 0.03 0.44 -0.01 -0.55 8.43 8.34 1ueqA12 GLY 61 HA2 0.01 0.08 0.36 -0.51 4.01 3.95 1ueqA12 GLY 61 HA3 0.01 0.09 0.26 -0.51 4.01 3.87 1ueqA12 LYS 62 H 0.01 0.12 -0.58 -0.55 8.42 7.41 1ueqA12 LYS 62 HA -0.01 0.12 0.39 -0.75 4.32 4.08 1ueqA12 LYS 62 HB2 -0.00 -0.08 -0.08 -0.04 1.87 1.67 1ueqA12 LYS 62 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 1ueqA12 LYS 62 HG2 0.01 0.01 0.00 -0.04 1.46 1.44 1ueqA12 LYS 62 HG3 0.01 0.14 -0.03 -0.04 1.46 1.54 1ueqA12 LYS 62 HD2 0.01 -0.10 0.10 -0.04 1.69 1.67 1ueqA12 LYS 62 HD3 0.01 0.04 0.10 -0.04 1.68 1.79 1ueqA12 LYS 62 HE2 0.02 -0.02 0.07 -0.04 2.99 3.01 1ueqA12 LYS 62 HE3 0.01 0.03 0.05 -0.04 2.99 3.03 1ueqA12 MET 63 H -0.02 0.13 -0.38 -0.55 8.47 7.65 1ueqA12 MET 63 HA -0.08 0.11 0.71 -0.75 4.52 4.51 1ueqA12 MET 63 HB2 -0.13 -0.03 -0.18 -0.04 2.15 1.77 1ueqA12 MET 63 HB3 -0.09 -0.03 -0.12 -0.04 2.03 1.76 1ueqA12 MET 63 HG2 -0.17 0.11 -0.24 -0.04 2.63 2.28 1ueqA12 MET 63 HG3 -0.24 0.00 -0.09 -0.04 2.56 2.20 1ueqA12 MET 63 HE3 -0.47 -0.01 -0.15 -0.04 2.10 1.43 1ueqA12 GLU 64 H -0.06 0.19 0.09 -0.55 8.60 8.26 1ueqA12 GLU 64 HA -0.01 0.16 0.67 -0.75 4.29 4.36 1ueqA12 GLU 64 HB2 -0.02 -0.01 -0.08 -0.04 2.09 1.94 1ueqA12 GLU 64 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 1ueqA12 GLU 64 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.29 1ueqA12 GLU 64 HG3 -0.01 0.11 -0.55 -0.04 2.34 1.85 1ueqA12 THR 65 H -0.00 0.19 0.12 -0.55 8.28 8.04 1ueqA12 THR 65 HA 0.01 0.05 0.45 -0.75 4.39 4.15 1ueqA12 THR 65 HB 0.01 0.03 0.17 -0.04 4.32 4.49 1ueqA12 THR 65 HG23 0.03 0.05 -0.07 -0.04 1.22 1.20 1ueqA12 GLY 66 H 0.01 0.48 0.20 -0.55 8.43 8.56 1ueqA12 GLY 66 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 1ueqA12 GLY 66 HA3 0.01 0.15 0.65 -0.51 4.01 4.30 1ueqA12 ASP 67 H -0.03 0.15 -0.26 -0.55 8.40 7.71 1ueqA12 ASP 67 HA -0.04 0.21 0.47 -0.75 4.63 4.51 1ueqA12 ASP 67 HB2 -0.09 0.02 0.09 -0.04 2.71 2.69 1ueqA12 ASP 67 HB3 -0.10 -0.03 -0.08 -0.04 2.70 2.45 1ueqA12 VAL 68 H -0.10 0.60 0.42 -0.55 8.24 8.60 1ueqA12 VAL 68 HA -0.08 0.22 0.72 -0.75 4.13 4.24 1ueqA12 VAL 68 HB -0.23 -0.12 0.25 -0.04 2.12 1.98 1ueqA12 VAL 68 HG13 -0.29 -0.00 -0.11 -0.04 0.97 0.54 1ueqA12 VAL 68 HG23 -0.30 0.03 0.01 -0.04 0.95 0.65 1ueqA12 ILE 69 H -0.03 0.60 0.20 -0.55 8.25 8.47 1ueqA12 ILE 69 HA -0.04 0.05 0.55 -0.75 4.18 3.98 1ueqA12 ILE 69 HB 0.06 0.01 0.02 -0.04 1.89 1.93 1ueqA12 ILE 69 HG12 0.23 -0.02 -0.18 -0.04 1.49 1.48 1ueqA12 ILE 69 HG13 0.05 0.01 -0.16 -0.04 1.21 1.06 1ueqA12 ILE 69 HG23 0.06 -0.01 -0.31 -0.04 0.93 0.63 1ueqA12 ILE 69 HD13 0.06 0.01 -0.37 -0.04 0.88 0.55 1ueqA12 VAL 70 H -0.08 0.53 0.39 -0.55 8.24 8.53 1ueqA12 VAL 70 HA -0.21 0.08 0.82 -0.75 4.13 4.07 1ueqA12 VAL 70 HB 0.01 0.00 0.10 -0.04 2.12 2.19 1ueqA12 VAL 70 HG13 -0.41 -0.02 -0.05 -0.04 0.97 0.45 1ueqA12 VAL 70 HG23 -0.32 0.02 -0.19 -0.04 0.95 0.42 1ueqA12 TYR 71 H 0.09 0.39 0.29 -0.55 8.29 8.51 1ueqA12 TYR 71 HA -0.01 0.14 0.98 -0.75 4.56 4.92 1ueqA12 TYR 71 HB2 0.02 -0.10 -0.01 -0.04 3.06 2.93 1ueqA12 TYR 71 HB3 0.00 0.12 -0.23 -0.04 2.98 2.83 1ueqA12 TYR 71 HD2 0.05 0.04 -0.31 -0.04 7.15 6.89 1ueqA12 TYR 71 HE2 0.08 0.01 -0.09 -0.04 6.85 6.81 1ueqA12 ILE 72 H 0.07 0.48 0.15 -0.55 8.25 8.41 1ueqA12 ILE 72 HA -0.00 0.25 0.93 -0.75 4.18 4.61 1ueqA12 ILE 72 HB -0.12 -0.03 0.03 -0.04 1.89 1.73 1ueqA12 ILE 72 HG12 -0.08 0.08 -0.17 -0.04 1.49 1.28 1ueqA12 ILE 72 HG13 -0.06 -0.10 -0.37 -0.04 1.21 0.64 1ueqA12 ILE 72 HG23 -0.27 0.02 -0.13 -0.04 0.93 0.50 1ueqA12 ILE 72 HD13 -0.54 0.00 -0.13 -0.04 0.88 0.17 1ueqA12 ASN 73 H 0.02 0.82 0.15 -0.55 8.53 8.97 1ueqA12 ASN 73 HA 0.02 -0.16 0.50 -0.75 4.76 4.37 1ueqA12 ASN 73 HB2 -0.00 0.03 -0.09 -0.04 2.88 2.77 1ueqA12 ASN 73 HB3 0.00 0.00 0.22 -0.04 2.79 2.97 1ueqA12 ASN 73 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 1ueqA12 ASN 73 HD22 0.04 0.10 0.08 -0.04 7.74 7.92 1ueqA12 GLU 74 H -0.00 0.30 0.40 -0.55 8.60 8.75 1ueqA12 GLU 74 HA -0.05 0.14 0.50 -0.75 4.29 4.12 1ueqA12 GLU 74 HB2 -0.02 -0.01 -0.15 -0.04 2.09 1.87 1ueqA12 GLU 74 HB3 -0.02 0.00 0.03 -0.04 1.99 1.97 1ueqA12 GLU 74 HG2 -0.06 -0.01 0.14 -0.04 2.34 2.36 1ueqA12 GLU 74 HG3 -0.05 0.04 0.07 -0.04 2.34 2.37 1ueqA12 VAL 75 H 0.03 0.52 0.14 -0.55 8.24 8.37 1ueqA12 VAL 75 HA 0.04 0.18 0.74 -0.75 4.13 4.33 1ueqA12 VAL 75 HB -0.01 0.09 0.14 -0.04 2.12 2.31 1ueqA12 VAL 75 HG13 -0.04 0.04 -0.01 -0.04 0.97 0.92 1ueqA12 VAL 75 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 1ueqA12 CYS 76 H 0.08 0.18 0.19 -0.55 8.50 8.41 1ueqA12 CYS 76 HA 0.12 0.16 0.91 -0.75 4.58 5.01 1ueqA12 CYS 76 HB2 -0.04 -0.04 0.06 -0.04 2.97 2.91 1ueqA12 CYS 76 HB3 0.23 0.05 0.08 -0.04 2.97 3.29 1ueqA12 VAL 77 H -0.07 0.54 0.26 -0.55 8.24 8.42 1ueqA12 VAL 77 HA -0.12 0.15 0.58 -0.75 4.13 3.99 1ueqA12 VAL 77 HB 0.07 -0.05 0.02 -0.04 2.12 2.12 1ueqA12 VAL 77 HG13 -0.04 0.03 -0.17 -0.04 0.97 0.75 1ueqA12 VAL 77 HG23 -0.01 0.02 -0.30 -0.04 0.95 0.62 1ueqA12 LEU 78 H -0.08 0.15 0.14 -0.55 8.37 8.04 1ueqA12 LEU 78 HA 0.02 0.20 0.24 -0.75 4.35 4.05 1ueqA12 LEU 78 HB2 -0.02 -0.01 0.18 -0.04 1.64 1.74 1ueqA12 LEU 78 HB3 -0.14 0.12 0.34 -0.04 1.64 1.92 1ueqA12 LEU 78 HG -0.01 0.01 -0.12 -0.04 1.64 1.47 1ueqA12 LEU 78 HD13 -0.15 -0.02 -0.02 -0.04 0.93 0.70 1ueqA12 LEU 78 HD23 -0.17 0.05 0.10 -0.04 0.89 0.83 1ueqA12 GLY 79 H 0.14 0.09 -0.56 -0.55 8.43 7.56 1ueqA12 GLY 79 HA2 0.17 0.13 0.05 -0.51 4.01 3.85 1ueqA12 GLY 79 HA3 0.34 0.05 0.29 -0.51 4.01 4.18 1ueqA12 HIS 80 H 0.15 0.51 -0.17 -0.55 8.41 8.35 1ueqA12 HIS 80 HA 0.01 0.15 0.46 -0.75 4.63 4.49 1ueqA12 HIS 80 HB2 0.02 -0.08 0.01 -0.04 3.26 3.17 1ueqA12 HIS 80 HB3 0.02 0.04 0.03 -0.04 3.20 3.25 1ueqA12 HIS 80 HD2 0.01 0.12 0.16 -0.04 6.97 7.21 1ueqA12 HIS 80 HE1 -0.00 0.02 0.02 -0.04 7.75 7.75 1ueqA12 THR 81 H -0.42 0.14 0.12 -0.55 8.28 7.58 1ueqA12 THR 81 HA -0.01 0.15 0.29 -0.75 4.39 4.06 1ueqA12 THR 81 HB -0.07 -0.13 0.03 -0.04 4.32 4.12 1ueqA12 THR 81 HG23 -0.09 0.07 0.03 -0.04 1.22 1.18 1ueqA12 HIS 82 H 0.13 0.25 0.04 -0.55 8.41 8.28 1ueqA12 HIS 82 HA 0.05 0.07 0.48 -0.75 4.63 4.47 1ueqA12 HIS 82 HB2 0.02 0.00 0.04 -0.04 3.26 3.28 1ueqA12 HIS 82 HB3 0.01 0.07 -0.01 -0.04 3.20 3.23 1ueqA12 HIS 82 HD2 0.09 -0.01 -0.18 -0.04 6.97 6.83 1ueqA12 HIS 82 HE1 0.02 0.11 0.01 -0.04 7.75 7.84 1ueqA12 ALA 83 H 0.02 0.11 -0.23 -0.55 8.40 7.75 1ueqA12 ALA 83 HA -0.09 0.14 0.38 -0.75 4.34 4.01 1ueqA12 ALA 83 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 1ueqA12 ASP 84 H -0.07 0.10 -0.30 -0.55 8.40 7.58 1ueqA12 ASP 84 HA -0.02 0.13 0.56 -0.75 4.63 4.55 1ueqA12 ASP 84 HB2 -0.19 -0.05 0.11 -0.04 2.71 2.54 1ueqA12 ASP 84 HB3 -0.04 0.05 0.10 -0.04 2.70 2.77 1ueqA12 VAL 85 H 0.05 0.59 -0.04 -0.55 8.24 8.29 1ueqA12 VAL 85 HA -0.01 0.02 0.26 -0.75 4.13 3.65 1ueqA12 VAL 85 HB 0.17 0.03 0.06 -0.04 2.12 2.33 1ueqA12 VAL 85 HG13 0.22 -0.00 -0.17 -0.04 0.97 0.97 1ueqA12 VAL 85 HG23 0.10 0.01 -0.09 -0.04 0.95 0.93 1ueqA12 VAL 86 H -0.04 0.62 -0.22 -0.55 8.24 8.04 1ueqA12 VAL 86 HA 0.20 0.01 0.41 -0.75 4.13 4.00 1ueqA12 VAL 86 HB -0.17 0.12 0.07 -0.04 2.12 2.10 1ueqA12 VAL 86 HG13 -0.05 -0.00 -0.05 -0.04 0.97 0.82 1ueqA12 VAL 86 HG23 -0.46 -0.02 -0.01 -0.04 0.95 0.42 1ueqA12 LYS 87 H 0.00 0.22 -0.53 -0.55 8.42 7.57 1ueqA12 LYS 87 HA 0.03 0.05 0.54 -0.75 4.32 4.18 1ueqA12 LYS 87 HB2 0.00 -0.04 0.12 -0.04 1.87 1.91 1ueqA12 LYS 87 HB3 -0.00 0.14 0.29 -0.04 1.79 2.18 1ueqA12 LYS 87 HG2 0.01 -0.09 0.05 -0.04 1.46 1.39 1ueqA12 LYS 87 HG3 0.01 0.06 -0.07 -0.04 1.46 1.43 1ueqA12 LYS 87 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.54 1ueqA12 LYS 87 HD3 0.02 -0.03 -0.14 -0.04 1.68 1.49 1ueqA12 LYS 87 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1ueqA12 LYS 87 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 1ueqA12 LEU 88 H 0.01 0.52 -0.19 -0.55 8.37 8.16 1ueqA12 LEU 88 HA -0.01 0.01 0.13 -0.75 4.35 3.72 1ueqA12 LEU 88 HB2 -0.16 0.10 0.15 -0.04 1.64 1.69 1ueqA12 LEU 88 HB3 -0.20 -0.04 -0.03 -0.04 1.64 1.33 1ueqA12 LEU 88 HG 0.00 0.05 -0.05 -0.04 1.64 1.61 1ueqA12 LEU 88 HD13 0.01 -0.04 -0.18 -0.04 0.93 0.68 1ueqA12 LEU 88 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1ueqA12 PHE 89 H 0.11 0.43 -0.20 -0.55 8.34 8.12 1ueqA12 PHE 89 HA 0.10 0.02 0.43 -0.75 4.62 4.43 1ueqA12 PHE 89 HB2 0.01 0.12 0.07 -0.04 3.15 3.31 1ueqA12 PHE 89 HB3 0.13 -0.04 0.04 -0.04 3.06 3.15 1ueqA12 PHE 89 HD2 -0.38 0.06 -0.09 -0.04 7.28 6.82 1ueqA12 PHE 89 HE2 -0.11 -0.04 -0.14 -0.04 7.38 7.05 1ueqA12 PHE 89 HZ 0.16 -0.03 -0.15 -0.04 7.32 7.26 1ueqA12 GLN 90 H 0.15 0.36 -0.41 -0.55 8.47 8.03 1ueqA12 GLN 90 HA 0.11 0.14 0.70 -0.75 4.36 4.55 1ueqA12 GLN 90 HB2 0.06 0.11 0.18 -0.04 2.15 2.46 1ueqA12 GLN 90 HB3 0.05 -0.07 0.11 -0.04 2.02 2.07 1ueqA12 GLN 90 HG2 0.06 -0.02 0.01 -0.04 2.40 2.41 1ueqA12 GLN 90 HG3 0.10 0.06 0.01 -0.04 2.39 2.52 1ueqA12 GLN 90 HE21 0.04 0.43 -0.13 -0.04 6.97 7.26 1ueqA12 GLN 90 HE22 0.01 -0.10 -0.09 -0.04 7.69 7.46 1ueqA12 SER 91 H 0.07 0.29 -0.13 -0.55 8.46 8.15 1ueqA12 SER 91 HA 0.04 0.00 0.44 -0.75 4.49 4.21 1ueqA12 SER 91 HB2 0.03 0.15 0.04 -0.04 3.95 4.13 1ueqA12 SER 91 HB3 0.03 -0.09 0.08 -0.04 3.93 3.91 1ueqA12 VAL 92 H 0.13 0.14 -0.69 -0.55 8.24 7.28 1ueqA12 VAL 92 HA 0.08 0.04 0.51 -0.75 4.13 4.02 1ueqA12 VAL 92 HB 0.27 0.12 0.05 -0.04 2.12 2.52 1ueqA12 VAL 92 HG13 0.18 0.03 -0.16 -0.04 0.97 0.98 1ueqA12 VAL 92 HG23 0.24 -0.01 -0.04 -0.04 0.95 1.10 1ueqA12 PRO 93 HA 0.01 0.07 0.59 -0.51 4.44 4.60 1ueqA12 PRO 93 HB2 0.01 0.12 -0.04 -0.04 2.28 2.32 1ueqA12 PRO 93 HB3 0.00 -0.03 0.13 -0.04 2.02 2.08 1ueqA12 PRO 93 HG2 0.02 -0.02 0.07 -0.04 2.03 2.06 1ueqA12 PRO 93 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1ueqA12 PRO 93 HD2 0.04 -0.01 0.20 -0.04 3.68 3.87 1ueqA12 PRO 93 HD3 0.04 0.36 0.29 -0.04 3.65 4.29 1ueqA12 ILE 94 H -0.02 0.06 0.14 -0.55 8.25 7.88 1ueqA12 ILE 94 HA -0.08 0.14 0.64 -0.75 4.18 4.13 1ueqA12 ILE 94 HB -0.03 -0.08 0.15 -0.04 1.89 1.89 1ueqA12 ILE 94 HG12 -0.09 0.13 -0.28 -0.04 1.49 1.20 1ueqA12 ILE 94 HG13 -0.07 0.05 -0.13 -0.04 1.21 1.02 1ueqA12 ILE 94 HG23 -0.04 0.01 0.01 -0.04 0.93 0.86 1ueqA12 ILE 94 HD13 -0.05 -0.04 0.02 -0.04 0.88 0.78 1ueqA12 GLY 95 H -0.06 0.79 0.30 -0.55 8.43 8.92 1ueqA12 GLY 95 HA2 -0.02 -0.03 0.34 -0.51 4.01 3.78 1ueqA12 GLY 95 HA3 -0.01 0.03 0.51 -0.51 4.01 4.02 1ueqA12 GLN 96 H -0.02 0.30 -0.41 -0.55 8.47 7.80 1ueqA12 GLN 96 HA 0.02 0.09 0.54 -0.75 4.36 4.26 1ueqA12 GLN 96 HB2 0.04 0.19 -0.01 -0.04 2.15 2.33 1ueqA12 GLN 96 HB3 0.05 -0.02 0.06 -0.04 2.02 2.06 1ueqA12 GLN 96 HG2 0.01 0.10 -0.22 -0.04 2.40 2.25 1ueqA12 GLN 96 HG3 0.02 -0.00 -0.00 -0.04 2.39 2.37 1ueqA12 GLN 96 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 1ueqA12 GLN 96 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 1ueqA12 SER 97 H 0.06 0.17 0.19 -0.55 8.46 8.33 1ueqA12 SER 97 HA 0.13 0.35 0.98 -0.75 4.49 5.19 1ueqA12 SER 97 HB2 0.09 -0.02 -0.19 -0.04 3.95 3.79 1ueqA12 SER 97 HB3 0.06 0.01 -0.18 -0.04 3.93 3.78 1ueqA12 VAL 98 H 0.24 0.47 0.23 -0.55 8.24 8.62 1ueqA12 VAL 98 HA 0.10 0.10 0.69 -0.75 4.13 4.27 1ueqA12 VAL 98 HB 0.08 -0.03 0.08 -0.04 2.12 2.22 1ueqA12 VAL 98 HG13 0.15 0.02 -0.17 -0.04 0.97 0.93 1ueqA12 VAL 98 HG23 0.30 0.01 -0.07 -0.04 0.95 1.15 1ueqA12 ASN 99 H 0.06 0.09 0.23 -0.55 8.53 8.36 1ueqA12 ASN 99 HA 0.06 0.20 0.76 -0.75 4.76 5.03 1ueqA12 ASN 99 HB2 0.03 0.10 0.14 -0.04 2.88 3.10 1ueqA12 ASN 99 HB3 0.03 0.01 0.01 -0.04 2.79 2.80 1ueqA12 ASN 99 HD21 0.02 0.00 -0.06 -0.04 7.03 6.95 1ueqA12 ASN 99 HD22 0.02 -0.00 -0.05 -0.04 7.74 7.67 1ueqA12 LEU 100 H 0.04 0.55 0.30 -0.55 8.37 8.71 1ueqA12 LEU 100 HA 0.04 0.23 0.85 -0.75 4.35 4.72 1ueqA12 LEU 100 HB2 -0.02 -0.05 0.10 -0.04 1.64 1.63 1ueqA12 LEU 100 HB3 -0.02 -0.00 -0.04 -0.04 1.64 1.54 1ueqA12 LEU 100 HG 0.10 0.04 -0.58 -0.04 1.64 1.15 1ueqA12 LEU 100 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.73 1ueqA12 LEU 100 HD23 0.18 0.00 -0.03 -0.04 0.89 0.99 1ueqA12 VAL 101 H 0.10 0.54 0.28 -0.55 8.24 8.60 1ueqA12 VAL 101 HA 0.06 0.25 1.08 -0.75 4.13 4.77 1ueqA12 VAL 101 HB 0.34 -0.21 0.22 -0.04 2.12 2.42 1ueqA12 VAL 101 HG13 0.31 0.04 0.01 -0.04 0.97 1.28 1ueqA12 VAL 101 HG23 0.09 0.01 -0.04 -0.04 0.95 0.97 1ueqA12 LEU 102 H -0.05 0.63 0.27 -0.55 8.37 8.67 1ueqA12 LEU 102 HA -0.17 0.32 0.98 -0.75 4.35 4.73 1ueqA12 LEU 102 HB2 -0.11 -0.02 -0.11 -0.04 1.64 1.35 1ueqA12 LEU 102 HB3 -0.14 -0.04 -0.04 -0.04 1.64 1.38 1ueqA12 LEU 102 HG -0.11 -0.01 -0.36 -0.04 1.64 1.12 1ueqA12 LEU 102 HD13 -0.18 -0.00 -0.20 -0.04 0.93 0.50 1ueqA12 LEU 102 HD23 -0.08 0.04 -0.34 -0.04 0.89 0.46 1ueqA12 CYS 103 H -0.26 0.35 0.36 -0.55 8.50 8.40 1ueqA12 CYS 103 HA -0.42 0.25 1.06 -0.75 4.58 4.71 1ueqA12 CYS 103 HB2 -1.36 -0.02 -0.06 -0.04 2.97 1.50 1ueqA12 CYS 103 HB3 -0.34 -0.04 0.10 -0.04 2.97 2.66 1ueqA12 ARG 104 H -0.08 0.81 0.39 -0.55 8.46 9.03 1ueqA12 ARG 104 HA -0.03 0.14 0.78 -0.75 4.34 4.48 1ueqA12 ARG 104 HB2 -0.03 0.02 -0.02 -0.04 1.90 1.82 1ueqA12 ARG 104 HB3 -0.03 0.00 -0.08 -0.04 1.80 1.65 1ueqA12 ARG 104 HG2 -0.03 0.01 -0.01 -0.04 1.67 1.60 1ueqA12 ARG 104 HG3 -0.03 0.00 -0.02 -0.04 1.67 1.58 1ueqA12 ARG 104 HD2 -0.02 0.01 -0.09 -0.04 3.22 3.08 1ueqA12 ARG 104 HD3 -0.02 0.02 -0.07 -0.04 3.22 3.11 1ueqA12 GLY 105 H -0.05 0.25 0.08 -0.55 8.43 8.16 1ueqA12 GLY 105 HA2 -0.10 0.01 0.33 -0.51 4.01 3.74 1ueqA12 GLY 105 HA3 -0.20 0.14 0.81 -0.51 4.01 4.24 1ueqA12 TYR 106 H -0.06 0.03 -0.21 -0.55 8.29 7.49 1ueqA12 TYR 106 HA -0.06 0.09 0.52 -0.75 4.56 4.36 1ueqA12 TYR 106 HB2 -0.11 -0.02 0.06 -0.04 3.06 2.95 1ueqA12 TYR 106 HB3 -0.09 0.17 0.03 -0.04 2.98 3.06 1ueqA12 TYR 106 HD2 -0.14 0.00 -0.06 -0.04 7.15 6.91 1ueqA12 TYR 106 HE2 -0.16 -0.05 -0.03 -0.04 6.85 6.57 1ueqA12 PRO 107 HA 0.02 0.06 0.67 -0.51 4.44 4.68 1ueqA12 PRO 107 HB2 0.02 0.13 0.08 -0.04 2.28 2.47 1ueqA12 PRO 107 HB3 0.00 -0.02 0.14 -0.04 2.02 2.10 1ueqA12 PRO 107 HG2 0.06 0.08 0.03 -0.04 2.03 2.16 1ueqA12 PRO 107 HG3 0.02 -0.00 0.08 -0.04 2.03 2.09 1ueqA12 PRO 107 HD2 0.13 0.04 0.24 -0.04 3.68 4.05 1ueqA12 PRO 107 HD3 -0.01 0.19 0.23 -0.04 3.65 4.02 1ueqA12 LEU 108 H 0.02 0.04 0.13 -0.55 8.37 8.01 1ueqA12 LEU 108 HA 0.04 0.10 0.48 -0.75 4.35 4.21 1ueqA12 LEU 108 HB2 0.01 0.05 0.11 -0.04 1.64 1.77 1ueqA12 LEU 108 HB3 0.06 -0.05 0.12 -0.04 1.64 1.72 1ueqA12 LEU 108 HG 0.02 -0.02 0.04 -0.04 1.64 1.64 1ueqA12 LEU 108 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 1ueqA12 LEU 108 HD23 0.03 0.01 -0.12 -0.04 0.89 0.78 1ueqA12 PRO 109 HA 0.07 0.13 0.46 -0.51 4.44 4.59 1ueqA12 PRO 109 HB2 0.06 0.00 -0.05 -0.04 2.28 2.26 1ueqA12 PRO 109 HB3 0.05 0.02 0.05 -0.04 2.02 2.10 1ueqA12 PRO 109 HG2 0.08 -0.02 0.09 -0.04 2.03 2.14 1ueqA12 PRO 109 HG3 0.03 0.02 0.02 -0.04 2.03 2.06 1ueqA12 PRO 109 HD2 0.07 0.10 0.21 -0.04 3.68 4.02 1ueqA12 PRO 109 HD3 0.05 0.18 0.14 -0.04 3.65 3.97 1ueqA12 PHE 110 H 0.20 0.08 -0.02 -0.55 8.34 8.05 1ueqA12 PHE 110 HA 0.01 0.10 0.57 -0.75 4.62 4.54 1ueqA12 PHE 110 HB2 0.01 0.00 0.03 -0.04 3.15 3.15 1ueqA12 PHE 110 HB3 0.01 -0.01 0.03 -0.04 3.06 3.05 1ueqA12 PHE 110 HD2 0.01 -0.02 -0.04 -0.04 7.28 7.19 1ueqA12 PHE 110 HE2 0.01 0.02 -0.08 -0.04 7.38 7.29 1ueqA12 PHE 110 HZ 0.01 0.03 -0.06 -0.04 7.32 7.25 1ueqA12 ASP 111 H 0.10 0.18 0.02 -0.55 8.40 8.15 1ueqA12 ASP 111 HA -0.20 0.20 0.74 -0.75 4.63 4.60 1ueqA12 ASP 111 HB2 -0.04 -0.03 0.01 -0.04 2.71 2.61 1ueqA12 ASP 111 HB3 -0.08 -0.06 -0.02 -0.04 2.70 2.50 1ueqA12 PRO 112 HA -0.78 0.11 0.36 -0.51 4.44 3.62 1ueqA12 PRO 112 HB2 -0.20 0.04 -0.02 -0.04 2.28 2.07 1ueqA12 PRO 112 HB3 -0.52 0.01 0.01 -0.04 2.02 1.48 1ueqA12 PRO 112 HG2 -0.20 0.02 -0.01 -0.04 2.03 1.81 1ueqA12 PRO 112 HG3 -0.21 0.05 -0.00 -0.04 2.03 1.83 1ueqA12 PRO 112 HD2 -0.27 0.12 0.16 -0.04 3.68 3.64 1ueqA12 PRO 112 HD3 -0.60 0.19 -0.25 -0.04 3.65 2.95 1ueqA12 GLU 113 H -0.19 0.03 -0.38 -0.55 8.60 7.52 1ueqA12 GLU 113 HA -0.07 0.08 0.50 -0.75 4.29 4.05 1ueqA12 GLU 113 HB2 -0.07 -0.02 0.05 -0.04 2.09 2.01 1ueqA12 GLU 113 HB3 -0.05 0.02 -0.00 -0.04 1.99 1.92 1ueqA12 GLU 113 HG2 -0.06 0.02 -0.01 -0.04 2.34 2.25 1ueqA12 GLU 113 HG3 -0.09 -0.03 0.01 -0.04 2.34 2.20 1ueqA12 ASP 114 H -0.07 0.09 -0.28 -0.55 8.40 7.59 1ueqA12 ASP 114 HA -0.01 0.16 0.18 -0.75 4.63 4.21 1ueqA12 ASP 114 HB2 -0.01 0.19 0.08 -0.04 2.71 2.94 1ueqA12 ASP 114 HB3 -0.01 -0.05 0.01 -0.04 2.70 2.61 1ueqA12 PRO 115 HA 0.04 0.09 0.59 -0.51 4.44 4.66 1ueqA12 PRO 115 HB2 0.16 0.02 0.05 -0.04 2.28 2.46 1ueqA12 PRO 115 HB3 0.23 -0.04 0.12 -0.04 2.02 2.29 1ueqA12 PRO 115 HG2 0.12 0.09 -0.03 -0.04 2.03 2.17 1ueqA12 PRO 115 HG3 0.31 0.01 0.02 -0.04 2.03 2.33 1ueqA12 PRO 115 HD2 0.07 0.12 0.10 -0.04 3.68 3.92 1ueqA12 PRO 115 HD3 0.06 0.26 0.07 -0.04 3.65 4.00 1ueqA12 ALA 116 H 0.04 0.08 -0.19 -0.55 8.40 7.78 1ueqA12 ALA 116 HA 0.02 -0.00 0.27 -0.75 4.34 3.88 1ueqA12 ALA 116 HB3 0.03 0.03 0.18 -0.04 1.41 1.61 1ueqA12 ASN 117 H 0.02 0.05 0.02 -0.55 8.53 8.08 1ueqA12 ASN 117 HA 0.01 0.00 0.35 -0.75 4.76 4.37 1ueqA12 ASN 117 HB2 0.02 0.13 -0.28 -0.04 2.88 2.70 1ueqA12 ASN 117 HB3 0.01 0.09 0.12 -0.04 2.79 2.97 1ueqA12 ASN 117 HD21 0.01 -0.09 -0.10 -0.04 7.03 6.81 1ueqA12 ASN 117 HD22 0.01 0.02 -0.01 -0.04 7.74 7.71 1ueqA12 SER 118 H 0.01 0.17 0.20 -0.55 8.46 8.29 1ueqA12 SER 118 HA 0.02 0.22 0.74 -0.75 4.49 4.72 1ueqA12 SER 118 HB2 0.02 -0.00 -0.18 -0.04 3.95 3.74 1ueqA12 SER 118 HB3 0.01 -0.02 -0.05 -0.04 3.93 3.84 1ueqA12 GLY 119 H 0.02 0.31 0.20 -0.55 8.43 8.41 1ueqA12 GLY 119 HA2 0.01 0.02 0.17 -0.51 4.01 3.71 1ueqA12 GLY 119 HA3 0.01 0.09 0.50 -0.51 4.01 4.11 1ueqA12 PRO 120 HA 0.01 0.12 0.64 -0.51 4.44 4.69 1ueqA12 PRO 120 HB2 0.01 -0.01 0.02 -0.04 2.28 2.25 1ueqA12 PRO 120 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1ueqA12 PRO 120 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 1ueqA12 PRO 120 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 1ueqA12 PRO 120 HD2 0.01 0.12 0.23 -0.04 3.68 4.00 1ueqA12 PRO 120 HD3 0.01 0.11 0.14 -0.04 3.65 3.87 1ueqA12 SER 121 H 0.01 0.21 0.07 -0.55 8.46 8.21 1ueqA12 SER 121 HA 0.01 0.05 0.58 -0.75 4.49 4.37 1ueqA12 SER 121 HB2 0.01 0.14 -0.15 -0.04 3.95 3.91 1ueqA12 SER 121 HB3 0.01 -0.01 0.03 -0.04 3.93 3.91 1ueqA12 SER 122 H 0.01 0.20 0.11 -0.55 8.46 8.23 1ueqA12 SER 122 HA 0.01 0.21 0.67 -0.75 4.49 4.62 1ueqA12 SER 122 HB2 0.00 -0.09 0.16 -0.04 3.95 3.98 1ueqA12 SER 122 HB3 0.01 0.09 -0.10 -0.04 3.93 3.89 1ueqA12 GLY 123 H 0.00 0.12 0.06 -0.55 8.43 8.07 1ueqA12 GLY 123 HA2 0.00 0.23 0.23 -0.51 4.01 3.96 1ueqA12 GLY 123 HA3 0.00 0.08 0.23 -0.51 4.01 3.81