============================================================================= 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 5.129 -12.413 -6.200 -99.200 -91.000 PHE 20 1.000 -0.632 -10.399 7.081 -99.200 -91.000 PHE 32 1.000 -10.467 4.958 -1.201 -99.200 -91.000 PHE 34 1.000 -4.954 4.307 1.332 -99.200 -91.000 PHE 45 1.000 6.828 -8.292 -2.985 -99.200 -91.000 TYR 71 0.840 -5.080 -11.134 1.029 -99.200 -91.000 HIS 80 0.900 -3.951 -7.597 -9.765 -99.200 -91.000 HIS 82 0.900 0.960 2.827 -7.854 -99.200 -91.000 PHE 89 1.000 -6.250 1.924 -3.571 -99.200 -91.000 TYR 106 0.840 7.193 -7.455 4.963 -99.200 -91.000 PHE 110 1.000 14.735 7.742 -0.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ueqA4 GLY 1 HA2 -0.00 -0.11 0.23 -0.51 4.01 3.62 1ueqA4 GLY 1 HA3 -0.00 -0.03 0.17 -0.51 4.01 3.64 1ueqA4 SER 2 H -0.00 0.02 0.09 -0.55 8.46 8.02 1ueqA4 SER 2 HA -0.00 0.07 0.47 -0.75 4.49 4.27 1ueqA4 SER 2 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 1ueqA4 SER 2 HB3 -0.00 0.02 0.19 -0.04 3.93 4.09 1ueqA4 SER 3 H -0.00 0.10 0.17 -0.55 8.46 8.18 1ueqA4 SER 3 HA 0.00 0.14 0.67 -0.75 4.49 4.55 1ueqA4 SER 3 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 1ueqA4 SER 3 HB3 0.00 -0.01 -0.11 -0.04 3.93 3.76 1ueqA4 GLY 4 H 0.00 0.11 -0.05 -0.55 8.43 7.95 1ueqA4 GLY 4 HA2 -0.00 0.18 0.54 -0.51 4.01 4.22 1ueqA4 GLY 4 HA3 0.00 -0.00 0.43 -0.51 4.01 3.93 1ueqA4 SER 5 H 0.01 0.32 0.21 -0.55 8.46 8.45 1ueqA4 SER 5 HA 0.01 0.10 0.21 -0.75 4.49 4.06 1ueqA4 SER 5 HB2 0.01 -0.00 -0.04 -0.04 3.95 3.87 1ueqA4 SER 5 HB3 0.01 -0.07 0.10 -0.04 3.93 3.92 1ueqA4 SER 6 H 0.02 0.25 -0.01 -0.55 8.46 8.16 1ueqA4 SER 6 HA 0.02 0.07 0.18 -0.75 4.49 4.01 1ueqA4 SER 6 HB2 0.02 -0.03 0.15 -0.04 3.95 4.05 1ueqA4 SER 6 HB3 0.02 0.00 0.10 -0.04 3.93 4.01 1ueqA4 GLY 7 H 0.03 0.33 0.12 -0.55 8.43 8.37 1ueqA4 GLY 7 HA2 0.04 0.08 0.60 -0.51 4.01 4.22 1ueqA4 GLY 7 HA3 0.04 0.08 0.24 -0.51 4.01 3.86 1ueqA4 LEU 8 H 0.09 0.12 0.11 -0.55 8.37 8.13 1ueqA4 LEU 8 HA 0.09 0.20 0.91 -0.75 4.35 4.80 1ueqA4 LEU 8 HB2 0.07 -0.01 -0.03 -0.04 1.64 1.63 1ueqA4 LEU 8 HB3 0.11 -0.07 0.20 -0.04 1.64 1.84 1ueqA4 LEU 8 HG 0.09 0.03 0.04 -0.04 1.64 1.76 1ueqA4 LEU 8 HD13 0.05 -0.00 0.00 -0.04 0.93 0.94 1ueqA4 LEU 8 HD23 0.13 -0.00 -0.12 -0.04 0.89 0.86 1ueqA4 PHE 9 H 0.23 0.04 0.19 -0.55 8.34 8.25 1ueqA4 PHE 9 HA 0.25 0.15 0.64 -0.75 4.62 4.91 1ueqA4 PHE 9 HB2 0.02 0.03 0.09 -0.04 3.15 3.25 1ueqA4 PHE 9 HB3 0.04 0.01 0.09 -0.04 3.06 3.16 1ueqA4 PHE 9 HD2 -0.10 0.22 -0.17 -0.04 7.28 7.18 1ueqA4 PHE 9 HE2 -0.15 0.00 -0.24 -0.04 7.38 6.96 1ueqA4 PHE 9 HZ -0.01 -0.05 -0.18 -0.04 7.32 7.03 1ueqA4 THR 10 H -1.41 0.09 -0.00 -0.55 8.28 6.40 1ueqA4 THR 10 HA -0.12 0.21 0.72 -0.75 4.39 4.45 1ueqA4 THR 10 HB -0.44 -0.01 0.05 -0.04 4.32 3.88 1ueqA4 THR 10 HG23 -0.14 -0.02 -0.08 -0.04 1.22 0.94 1ueqA4 ARG 11 H -0.13 0.12 -0.08 -0.55 8.46 7.81 1ueqA4 ARG 11 HA 0.35 0.03 0.28 -0.75 4.34 4.24 1ueqA4 ARG 11 HB2 0.12 0.03 0.04 -0.04 1.90 2.05 1ueqA4 ARG 11 HB3 0.12 -0.03 -0.01 -0.04 1.80 1.84 1ueqA4 ARG 11 HG2 0.41 -0.07 0.02 -0.04 1.67 1.99 1ueqA4 ARG 11 HG3 0.27 0.19 0.16 -0.04 1.67 2.25 1ueqA4 ARG 11 HD2 0.09 0.01 0.02 -0.04 3.22 3.30 1ueqA4 ARG 11 HD3 0.09 -0.01 0.02 -0.04 3.22 3.28 1ueqA4 ASP 12 H 0.01 0.26 0.00 -0.55 8.40 8.13 1ueqA4 ASP 12 HA 0.04 0.18 0.86 -0.75 4.63 4.95 1ueqA4 ASP 12 HB2 0.03 0.06 0.07 -0.04 2.71 2.83 1ueqA4 ASP 12 HB3 0.02 -0.09 0.01 -0.04 2.70 2.60 1ueqA4 ALA 13 H 0.03 0.25 0.14 -0.55 8.40 8.27 1ueqA4 ALA 13 HA 0.04 0.09 0.32 -0.75 4.34 4.04 1ueqA4 ALA 13 HB3 0.18 0.04 0.05 -0.04 1.41 1.64 1ueqA4 SER 14 H 0.00 -0.03 -0.67 -0.55 8.46 7.22 1ueqA4 SER 14 HA -0.09 0.15 0.51 -0.75 4.49 4.30 1ueqA4 SER 14 HB2 -0.01 -0.03 -0.02 -0.04 3.95 3.85 1ueqA4 SER 14 HB3 -0.03 0.07 0.03 -0.04 3.93 3.96 1ueqA4 GLN 15 H 0.00 0.36 -0.15 -0.55 8.47 8.13 1ueqA4 GLN 15 HA 0.01 0.08 0.44 -0.75 4.36 4.14 1ueqA4 GLN 15 HB2 -0.03 0.00 0.04 -0.04 2.15 2.12 1ueqA4 GLN 15 HB3 -0.01 0.02 0.01 -0.04 2.02 1.99 1ueqA4 GLN 15 HG2 0.00 -0.10 0.02 -0.04 2.40 2.28 1ueqA4 GLN 15 HG3 -0.01 -0.09 0.02 -0.04 2.39 2.27 1ueqA4 GLN 15 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 1ueqA4 GLN 15 HE22 0.01 0.01 -0.01 -0.04 7.69 7.65 1ueqA4 LEU 16 H 0.07 0.13 -0.57 -0.55 8.37 7.45 1ueqA4 LEU 16 HA 0.16 0.05 0.27 -0.75 4.35 4.07 1ueqA4 LEU 16 HB2 0.42 0.11 -0.03 -0.04 1.64 2.10 1ueqA4 LEU 16 HB3 0.28 0.00 -0.10 -0.04 1.64 1.78 1ueqA4 LEU 16 HG 0.04 -0.10 0.02 -0.04 1.64 1.55 1ueqA4 LEU 16 HD13 -0.24 -0.00 -0.05 -0.04 0.93 0.59 1ueqA4 LEU 16 HD23 -0.31 -0.01 -0.14 -0.04 0.89 0.40 1ueqA4 LYS 17 H 0.27 0.21 0.07 -0.55 8.42 8.41 1ueqA4 LYS 17 HA 0.09 0.11 0.78 -0.75 4.32 4.55 1ueqA4 LYS 17 HB2 -0.00 -0.03 0.15 -0.04 1.87 1.96 1ueqA4 LYS 17 HB3 -0.03 0.01 0.04 -0.04 1.79 1.77 1ueqA4 LYS 17 HG2 0.04 0.14 -0.35 -0.04 1.46 1.25 1ueqA4 LYS 17 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.36 1ueqA4 LYS 17 HD2 0.03 0.01 0.08 -0.04 1.69 1.76 1ueqA4 LYS 17 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1ueqA4 LYS 17 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 1ueqA4 LYS 17 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1ueqA4 GLY 18 H 0.11 0.23 0.05 -0.55 8.43 8.28 1ueqA4 GLY 18 HA2 -0.05 0.05 0.55 -0.51 4.01 4.05 1ueqA4 GLY 18 HA3 0.05 0.16 0.29 -0.51 4.01 4.01 1ueqA4 THR 19 H 0.00 0.45 0.25 -0.55 8.28 8.44 1ueqA4 THR 19 HA 0.18 0.11 0.06 -0.75 4.39 3.99 1ueqA4 THR 19 HB 0.02 -0.05 0.08 -0.04 4.32 4.33 1ueqA4 THR 19 HG23 0.06 0.04 0.07 -0.04 1.22 1.34 1ueqA4 PHE 20 H 0.29 0.18 0.15 -0.55 8.34 8.41 1ueqA4 PHE 20 HA 0.03 0.26 0.97 -0.75 4.62 5.12 1ueqA4 PHE 20 HB2 0.02 -0.02 0.10 -0.04 3.15 3.21 1ueqA4 PHE 20 HB3 0.03 0.03 -0.01 -0.04 3.06 3.07 1ueqA4 PHE 20 HD2 0.06 -0.06 -0.16 -0.04 7.28 7.09 1ueqA4 PHE 20 HE2 0.07 -0.03 -0.15 -0.04 7.38 7.23 1ueqA4 PHE 20 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 1ueqA4 LEU 21 H -0.01 0.57 0.40 -0.55 8.37 8.79 1ueqA4 LEU 21 HA 0.04 0.19 0.87 -0.75 4.35 4.70 1ueqA4 LEU 21 HB2 -0.04 -0.09 -0.11 -0.04 1.64 1.36 1ueqA4 LEU 21 HB3 -0.01 0.04 0.04 -0.04 1.64 1.68 1ueqA4 LEU 21 HG 0.01 0.12 -0.53 -0.04 1.64 1.19 1ueqA4 LEU 21 HD13 -0.07 0.02 -0.17 -0.04 0.93 0.67 1ueqA4 LEU 21 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.76 1ueqA4 SER 22 H 0.01 0.30 0.23 -0.55 8.46 8.45 1ueqA4 SER 22 HA 0.00 0.23 0.74 -0.75 4.49 4.71 1ueqA4 SER 22 HB2 0.02 -0.03 -0.02 -0.04 3.95 3.88 1ueqA4 SER 22 HB3 0.02 0.05 0.17 -0.04 3.93 4.12 1ueqA4 THR 23 H -0.01 0.52 0.38 -0.55 8.28 8.62 1ueqA4 THR 23 HA 0.00 0.14 0.56 -0.75 4.39 4.34 1ueqA4 THR 23 HB -0.02 0.14 -0.04 -0.04 4.32 4.36 1ueqA4 THR 23 HG23 -0.07 -0.03 -0.15 -0.04 1.22 0.93 1ueqA4 THR 24 H 0.02 0.26 0.10 -0.55 8.28 8.11 1ueqA4 THR 24 HA 0.02 0.33 0.73 -0.75 4.39 4.71 1ueqA4 THR 24 HB 0.03 0.00 0.09 -0.04 4.32 4.40 1ueqA4 THR 24 HG23 0.04 -0.01 -0.36 -0.04 1.22 0.85 1ueqA4 LEU 25 H 0.02 0.50 0.14 -0.55 8.37 8.49 1ueqA4 LEU 25 HA 0.12 0.13 0.85 -0.75 4.35 4.69 1ueqA4 LEU 25 HB2 0.03 0.03 0.04 -0.04 1.64 1.69 1ueqA4 LEU 25 HB3 0.34 0.06 -0.07 -0.04 1.64 1.93 1ueqA4 LEU 25 HG 0.09 -0.00 -0.13 -0.04 1.64 1.57 1ueqA4 LEU 25 HD13 0.31 -0.02 -0.11 -0.04 0.93 1.07 1ueqA4 LEU 25 HD23 0.08 0.01 -0.22 -0.04 0.89 0.71 1ueqA4 LYS 26 H 0.16 0.14 0.12 -0.55 8.42 8.29 1ueqA4 LYS 26 HA 0.20 0.15 0.62 -0.75 4.32 4.53 1ueqA4 LYS 26 HB2 0.09 -0.01 -0.03 -0.04 1.87 1.88 1ueqA4 LYS 26 HB3 0.08 -0.06 0.01 -0.04 1.79 1.79 1ueqA4 LYS 26 HG2 0.05 0.04 -0.27 -0.04 1.46 1.25 1ueqA4 LYS 26 HG3 0.08 0.09 -0.43 -0.04 1.46 1.16 1ueqA4 LYS 26 HD2 0.04 -0.07 -0.05 -0.04 1.69 1.57 1ueqA4 LYS 26 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 1ueqA4 LYS 26 HE2 0.06 -0.07 -0.09 -0.04 2.99 2.84 1ueqA4 LYS 26 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 1ueqA4 LYS 27 H 0.14 0.83 0.23 -0.55 8.42 9.07 1ueqA4 LYS 27 HA -0.45 0.03 0.28 -0.75 4.32 3.42 1ueqA4 LYS 27 HB2 -0.10 0.12 0.06 -0.04 1.87 1.91 1ueqA4 LYS 27 HB3 -0.07 -0.17 0.19 -0.04 1.79 1.70 1ueqA4 LYS 27 HG2 -0.18 0.03 -0.35 -0.04 1.46 0.92 1ueqA4 LYS 27 HG3 -0.31 -0.09 -0.09 -0.04 1.46 0.93 1ueqA4 LYS 27 HD2 -1.56 -0.19 -0.10 -0.04 1.69 -0.21 1ueqA4 LYS 27 HD3 -0.47 0.12 -0.01 -0.04 1.68 1.28 1ueqA4 LYS 27 HE2 -0.19 0.28 0.10 -0.04 2.99 3.14 1ueqA4 LYS 27 HE3 -0.34 -0.20 0.03 -0.04 2.99 2.45 1ueqA4 SER 28 H -0.13 0.67 0.20 -0.55 8.46 8.65 1ueqA4 SER 28 HA -0.04 0.10 0.75 -0.75 4.49 4.54 1ueqA4 SER 28 HB2 0.02 0.08 -0.22 -0.04 3.95 3.80 1ueqA4 SER 28 HB3 0.01 0.02 0.19 -0.04 3.93 4.11 1ueqA4 ASN 29 H -0.02 0.09 0.11 -0.55 8.53 8.17 1ueqA4 ASN 29 HA -0.04 -0.00 0.37 -0.75 4.76 4.33 1ueqA4 ASN 29 HB2 -0.01 -0.04 0.17 -0.04 2.88 2.97 1ueqA4 ASN 29 HB3 -0.02 0.07 0.02 -0.04 2.79 2.81 1ueqA4 ASN 29 HD21 0.01 -0.06 0.10 -0.04 7.03 7.04 1ueqA4 ASN 29 HD22 0.00 0.03 0.04 -0.04 7.74 7.77 1ueqA4 MET 30 H -0.06 0.11 0.27 -0.55 8.47 8.25 1ueqA4 MET 30 HA -0.09 -0.01 0.37 -0.75 4.52 4.04 1ueqA4 MET 30 HB2 -0.06 0.09 0.12 -0.04 2.15 2.25 1ueqA4 MET 30 HB3 -0.07 -0.00 0.12 -0.04 2.03 2.03 1ueqA4 MET 30 HG2 -0.05 -0.00 0.07 -0.04 2.63 2.61 1ueqA4 MET 30 HG3 -0.04 -0.05 -0.15 -0.04 2.56 2.28 1ueqA4 MET 30 HE3 -0.03 0.01 -0.03 -0.04 2.10 2.01 1ueqA4 GLY 31 H -0.18 0.24 -0.07 -0.55 8.43 7.87 1ueqA4 GLY 31 HA2 -0.47 0.03 0.24 -0.51 4.01 3.30 1ueqA4 GLY 31 HA3 -0.40 0.06 0.35 -0.51 4.01 3.51 1ueqA4 PHE 32 H -0.43 0.24 0.23 -0.55 8.34 7.82 1ueqA4 PHE 32 HA -0.06 0.09 0.83 -0.75 4.62 4.74 1ueqA4 PHE 32 HB2 -0.83 0.05 0.04 -0.04 3.15 2.37 1ueqA4 PHE 32 HB3 -0.03 -0.08 -0.01 -0.04 3.06 2.90 1ueqA4 PHE 32 HD2 -0.24 -0.00 -0.20 -0.04 7.28 6.80 1ueqA4 PHE 32 HE2 0.19 0.08 -0.07 -0.04 7.38 7.54 1ueqA4 PHE 32 HZ 0.15 0.05 -0.06 -0.04 7.32 7.41 1ueqA4 GLY 33 H 0.14 0.05 0.09 -0.55 8.43 8.16 1ueqA4 GLY 33 HA2 0.00 0.29 0.36 -0.51 4.01 4.16 1ueqA4 GLY 33 HA3 0.07 -0.19 0.39 -0.51 4.01 3.77 1ueqA4 PHE 34 H -0.27 0.70 -0.41 -0.55 8.34 7.80 1ueqA4 PHE 34 HA -0.00 0.06 0.43 -0.75 4.62 4.35 1ueqA4 PHE 34 HB2 -0.01 0.09 0.04 -0.04 3.15 3.22 1ueqA4 PHE 34 HB3 0.00 -0.04 -0.04 -0.04 3.06 2.95 1ueqA4 PHE 34 HD2 -0.02 -0.01 -0.34 -0.04 7.28 6.86 1ueqA4 PHE 34 HE2 -0.13 -0.02 -0.17 -0.04 7.38 7.02 1ueqA4 PHE 34 HZ -0.12 0.02 -0.13 -0.04 7.32 7.04 1ueqA4 THR 35 H 0.17 0.72 0.32 -0.55 8.28 8.94 1ueqA4 THR 35 HA -0.10 0.16 0.85 -0.75 4.39 4.54 1ueqA4 THR 35 HB 0.03 0.07 0.07 -0.04 4.32 4.44 1ueqA4 THR 35 HG23 -0.03 0.01 -0.15 -0.04 1.22 1.00 1ueqA4 ILE 36 H 0.11 0.19 0.21 -0.55 8.25 8.20 1ueqA4 ILE 36 HA 0.17 0.12 1.06 -0.75 4.18 4.78 1ueqA4 ILE 36 HB 0.46 -0.02 0.01 -0.04 1.89 2.30 1ueqA4 ILE 36 HG12 0.47 0.02 -0.18 -0.04 1.49 1.76 1ueqA4 ILE 36 HG13 0.36 0.02 -0.48 -0.04 1.21 1.06 1ueqA4 ILE 36 HG23 0.32 0.05 -0.05 -0.04 0.93 1.20 1ueqA4 ILE 36 HD13 -0.54 0.00 -0.10 -0.04 0.88 0.21 1ueqA4 ILE 37 H 0.02 0.68 0.43 -0.55 8.25 8.83 1ueqA4 ILE 37 HA -0.47 0.10 0.49 -0.75 4.18 3.55 1ueqA4 ILE 37 HB -0.05 0.04 0.05 -0.04 1.89 1.89 1ueqA4 ILE 37 HG12 -0.07 0.06 -0.05 -0.04 1.49 1.40 1ueqA4 ILE 37 HG13 -0.12 -0.01 0.17 -0.04 1.21 1.21 1ueqA4 ILE 37 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 1ueqA4 ILE 37 HD13 -0.01 0.00 0.02 -0.04 0.88 0.85 1ueqA4 GLY 38 H -0.33 0.35 0.20 -0.55 8.43 8.10 1ueqA4 GLY 38 HA2 -0.03 0.30 0.77 -0.51 4.01 4.55 1ueqA4 GLY 38 HA3 -0.06 -0.10 0.32 -0.51 4.01 3.66 1ueqA4 GLY 39 H 0.00 0.53 0.13 -0.55 8.43 8.55 1ueqA4 GLY 39 HA2 0.02 0.09 0.42 -0.51 4.01 4.04 1ueqA4 GLY 39 HA3 0.00 -0.06 0.40 -0.51 4.01 3.84 1ueqA4 ASP 40 H -0.01 0.06 0.02 -0.55 8.40 7.92 1ueqA4 ASP 40 HA 0.01 0.13 0.50 -0.75 4.63 4.51 1ueqA4 ASP 40 HB2 0.01 0.20 -0.12 -0.04 2.71 2.76 1ueqA4 ASP 40 HB3 -0.00 -0.10 -0.01 -0.04 2.70 2.54 1ueqA4 GLU 41 H -0.02 0.06 0.15 -0.55 8.60 8.25 1ueqA4 GLU 41 HA -0.02 0.23 0.56 -0.75 4.29 4.31 1ueqA4 GLU 41 HB2 -0.03 -0.02 0.02 -0.04 2.09 2.01 1ueqA4 GLU 41 HB3 -0.05 0.07 -0.06 -0.04 1.99 1.91 1ueqA4 GLU 41 HG2 -0.02 -0.02 -0.15 -0.04 2.34 2.12 1ueqA4 GLU 41 HG3 -0.02 0.04 -0.04 -0.04 2.34 2.28 1ueqA4 PRO 42 HA -0.04 0.01 0.41 -0.51 4.44 4.32 1ueqA4 PRO 42 HB2 -0.09 0.07 0.25 -0.04 2.28 2.47 1ueqA4 PRO 42 HB3 -0.06 -0.05 0.15 -0.04 2.02 2.02 1ueqA4 PRO 42 HG2 -0.07 0.08 0.02 -0.04 2.03 2.03 1ueqA4 PRO 42 HG3 -0.05 0.05 0.09 -0.04 2.03 2.07 1ueqA4 PRO 42 HD2 -0.05 0.12 0.12 -0.04 3.68 3.83 1ueqA4 PRO 42 HD3 -0.03 0.14 0.19 -0.04 3.65 3.90 1ueqA4 ASP 43 H -0.07 0.31 -0.71 -0.55 8.40 7.39 1ueqA4 ASP 43 HA -0.18 0.23 0.45 -0.75 4.63 4.38 1ueqA4 ASP 43 HB2 -0.15 -0.09 -0.40 -0.04 2.71 2.03 1ueqA4 ASP 43 HB3 -0.21 -0.05 0.07 -0.04 2.70 2.47 1ueqA4 GLU 44 H -0.09 0.29 0.16 -0.55 8.60 8.42 1ueqA4 GLU 44 HA -0.37 0.21 0.88 -0.75 4.29 4.25 1ueqA4 GLU 44 HB2 -0.06 -0.10 0.20 -0.04 2.09 2.09 1ueqA4 GLU 44 HB3 -0.08 0.03 0.27 -0.04 1.99 2.17 1ueqA4 GLU 44 HG2 -0.06 -0.03 -0.13 -0.04 2.34 2.08 1ueqA4 GLU 44 HG3 -0.02 -0.24 0.13 -0.04 2.34 2.17 1ueqA4 PHE 45 H -0.36 0.08 0.21 -0.55 8.34 7.71 1ueqA4 PHE 45 HA 0.01 0.42 0.61 -0.75 4.62 4.90 1ueqA4 PHE 45 HB2 -0.04 -0.02 0.04 -0.04 3.15 3.10 1ueqA4 PHE 45 HB3 -0.09 0.06 0.11 -0.04 3.06 3.09 1ueqA4 PHE 45 HD2 -0.10 0.08 0.07 -0.04 7.28 7.29 1ueqA4 PHE 45 HE2 -0.33 -0.03 -0.02 -0.04 7.38 6.97 1ueqA4 PHE 45 HZ -0.43 -0.12 0.04 -0.04 7.32 6.76 1ueqA4 LEU 46 H 0.15 0.31 0.28 -0.55 8.37 8.57 1ueqA4 LEU 46 HA 0.07 0.19 0.99 -0.75 4.35 4.84 1ueqA4 LEU 46 HB2 0.09 0.04 0.16 -0.04 1.64 1.89 1ueqA4 LEU 46 HB3 0.15 -0.02 -0.00 -0.04 1.64 1.72 1ueqA4 LEU 46 HG 0.09 0.09 -0.23 -0.04 1.64 1.55 1ueqA4 LEU 46 HD13 0.11 0.01 -0.14 -0.04 0.93 0.86 1ueqA4 LEU 46 HD23 0.21 -0.03 -0.11 -0.04 0.89 0.92 1ueqA4 GLN 47 H 0.05 0.47 0.26 -0.55 8.47 8.71 1ueqA4 GLN 47 HA 0.04 0.21 1.01 -0.75 4.36 4.86 1ueqA4 GLN 47 HB2 0.04 -0.10 -0.13 -0.04 2.15 1.92 1ueqA4 GLN 47 HB3 0.04 0.14 -0.19 -0.04 2.02 1.97 1ueqA4 GLN 47 HG2 0.02 0.08 -0.27 -0.04 2.40 2.19 1ueqA4 GLN 47 HG3 0.06 -0.20 -0.57 -0.04 2.39 1.64 1ueqA4 GLN 47 HE21 0.05 0.55 -0.06 -0.04 6.97 7.46 1ueqA4 GLN 47 HE22 0.06 0.46 0.02 -0.04 7.69 8.19 1ueqA4 VAL 48 H 0.03 0.69 0.13 -0.55 8.24 8.54 1ueqA4 VAL 48 HA 0.15 0.10 0.87 -0.75 4.13 4.49 1ueqA4 VAL 48 HB -0.01 0.07 0.10 -0.04 2.12 2.24 1ueqA4 VAL 48 HG13 0.06 -0.01 -0.38 -0.04 0.97 0.60 1ueqA4 VAL 48 HG23 -0.09 -0.01 -0.15 -0.04 0.95 0.67 1ueqA4 LYS 49 H 0.10 0.35 0.23 -0.55 8.42 8.55 1ueqA4 LYS 49 HA 0.05 0.04 0.37 -0.75 4.32 4.02 1ueqA4 LYS 49 HB2 0.03 0.02 -0.48 -0.04 1.87 1.41 1ueqA4 LYS 49 HB3 0.05 -0.05 -0.23 -0.04 1.79 1.52 1ueqA4 LYS 49 HG2 0.03 0.00 -0.21 -0.04 1.46 1.24 1ueqA4 LYS 49 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.38 1ueqA4 LYS 49 HD2 0.02 -0.02 -0.09 -0.04 1.69 1.56 1ueqA4 LYS 49 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 1ueqA4 LYS 49 HE2 -0.02 -0.06 0.03 -0.04 2.99 2.90 1ueqA4 LYS 49 HE3 0.01 0.30 0.04 -0.04 2.99 3.30 1ueqA4 SER 50 H 0.09 0.34 -0.02 -0.55 8.46 8.32 1ueqA4 SER 50 HA 0.05 0.07 0.48 -0.75 4.49 4.33 1ueqA4 SER 50 HB2 0.05 -0.05 -0.20 -0.04 3.95 3.70 1ueqA4 SER 50 HB3 0.04 0.12 -0.01 -0.04 3.93 4.04 1ueqA4 VAL 51 H 0.05 0.18 0.09 -0.55 8.24 8.02 1ueqA4 VAL 51 HA 0.16 0.06 0.84 -0.75 4.13 4.44 1ueqA4 VAL 51 HB 0.04 -0.01 0.02 -0.04 2.12 2.14 1ueqA4 VAL 51 HG13 0.07 0.09 -0.10 -0.04 0.97 0.99 1ueqA4 VAL 51 HG23 0.02 0.02 -0.22 -0.04 0.95 0.73 1ueqA4 ILE 52 H 0.10 0.62 0.18 -0.55 8.25 8.59 1ueqA4 ILE 52 HA 0.03 0.13 0.55 -0.75 4.18 4.13 1ueqA4 ILE 52 HB 0.04 -0.10 0.05 -0.04 1.89 1.84 1ueqA4 ILE 52 HG12 0.03 -0.10 -0.45 -0.04 1.49 0.93 1ueqA4 ILE 52 HG13 -0.01 0.06 -0.09 -0.04 1.21 1.13 1ueqA4 ILE 52 HG23 0.01 0.05 -0.21 -0.04 0.93 0.74 1ueqA4 ILE 52 HD13 0.00 0.01 -0.17 -0.04 0.88 0.68 1ueqA4 PRO 53 HA 0.02 0.04 0.69 -0.51 4.44 4.69 1ueqA4 PRO 53 HB2 0.01 0.03 -0.04 -0.04 2.28 2.25 1ueqA4 PRO 53 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1ueqA4 PRO 53 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1ueqA4 PRO 53 HG3 0.01 0.04 0.06 -0.04 2.03 2.11 1ueqA4 PRO 53 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 1ueqA4 PRO 53 HD3 0.02 0.22 0.17 -0.04 3.65 4.02 1ueqA4 ASP 54 H 0.02 0.11 0.12 -0.55 8.40 8.10 1ueqA4 ASP 54 HA 0.02 -0.01 0.34 -0.75 4.63 4.22 1ueqA4 ASP 54 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 1ueqA4 ASP 54 HB3 0.01 0.15 0.10 -0.04 2.70 2.92 1ueqA4 GLY 55 H 0.03 0.10 0.06 -0.55 8.43 8.07 1ueqA4 GLY 55 HA2 0.02 0.23 0.49 -0.51 4.01 4.24 1ueqA4 GLY 55 HA3 0.04 0.09 0.32 -0.51 4.01 3.94 1ueqA4 PRO 56 HA 0.05 0.12 0.28 -0.51 4.44 4.37 1ueqA4 PRO 56 HB2 0.12 0.04 0.05 -0.04 2.28 2.45 1ueqA4 PRO 56 HB3 0.07 0.09 0.16 -0.04 2.02 2.29 1ueqA4 PRO 56 HG2 0.10 -0.18 0.19 -0.04 2.03 2.09 1ueqA4 PRO 56 HG3 0.04 0.07 0.15 -0.04 2.03 2.26 1ueqA4 PRO 56 HD2 0.05 0.14 0.26 -0.04 3.68 4.09 1ueqA4 PRO 56 HD3 0.03 0.22 0.24 -0.04 3.65 4.09 1ueqA4 ALA 57 H 0.12 0.11 -0.16 -0.55 8.40 7.92 1ueqA4 ALA 57 HA 0.10 0.06 0.46 -0.75 4.34 4.20 1ueqA4 ALA 57 HB3 0.23 0.07 -0.12 -0.04 1.41 1.54 1ueqA4 ALA 58 H 0.06 0.14 -0.24 -0.55 8.40 7.82 1ueqA4 ALA 58 HA 0.03 0.14 0.55 -0.75 4.34 4.30 1ueqA4 ALA 58 HB3 0.03 0.06 0.19 -0.04 1.41 1.65 1ueqA4 GLN 59 H 0.04 0.48 0.01 -0.55 8.47 8.46 1ueqA4 GLN 59 HA 0.02 0.05 0.36 -0.75 4.36 4.04 1ueqA4 GLN 59 HB2 0.04 0.03 0.13 -0.04 2.15 2.31 1ueqA4 GLN 59 HB3 0.03 0.02 -0.02 -0.04 2.02 2.00 1ueqA4 GLN 59 HG2 0.02 0.01 0.00 -0.04 2.40 2.39 1ueqA4 GLN 59 HG3 0.03 0.02 -0.04 -0.04 2.39 2.35 1ueqA4 GLN 59 HE21 0.02 0.03 -0.02 -0.04 6.97 6.95 1ueqA4 GLN 59 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1ueqA4 ASP 60 H 0.04 0.40 -0.16 -0.55 8.40 8.14 1ueqA4 ASP 60 HA 0.02 0.07 0.50 -0.75 4.63 4.47 1ueqA4 ASP 60 HB2 0.04 0.04 0.16 -0.04 2.71 2.91 1ueqA4 ASP 60 HB3 0.03 -0.03 0.13 -0.04 2.70 2.79 1ueqA4 GLY 61 H 0.02 0.20 -0.60 -0.55 8.43 7.50 1ueqA4 GLY 61 HA2 0.01 0.07 0.31 -0.51 4.01 3.89 1ueqA4 GLY 61 HA3 0.01 0.03 0.19 -0.51 4.01 3.73 1ueqA4 LYS 62 H -0.01 0.01 -0.44 -0.55 8.42 7.43 1ueqA4 LYS 62 HA -0.02 0.14 0.50 -0.75 4.32 4.19 1ueqA4 LYS 62 HB2 -0.03 -0.16 0.05 -0.04 1.87 1.69 1ueqA4 LYS 62 HB3 -0.03 -0.03 -0.11 -0.04 1.79 1.58 1ueqA4 LYS 62 HG2 0.00 0.16 -0.14 -0.04 1.46 1.45 1ueqA4 LYS 62 HG3 -0.00 -0.10 0.03 -0.04 1.46 1.35 1ueqA4 LYS 62 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1ueqA4 LYS 62 HD3 -0.00 0.07 -0.06 -0.04 1.68 1.65 1ueqA4 LYS 62 HE2 0.01 -0.09 0.07 -0.04 2.99 2.94 1ueqA4 LYS 62 HE3 0.00 -0.04 0.04 -0.04 2.99 2.95 1ueqA4 MET 63 H -0.08 0.00 0.01 -0.55 8.47 7.86 1ueqA4 MET 63 HA -0.09 0.11 0.44 -0.75 4.52 4.22 1ueqA4 MET 63 HB2 -0.22 0.00 -0.05 -0.04 2.15 1.85 1ueqA4 MET 63 HB3 -0.21 -0.04 -0.05 -0.04 2.03 1.69 1ueqA4 MET 63 HG2 -0.18 0.04 -0.48 -0.04 2.63 1.97 1ueqA4 MET 63 HG3 -0.60 -0.00 -0.20 -0.04 2.56 1.72 1ueqA4 MET 63 HE3 -0.68 -0.00 -0.14 -0.04 2.10 1.24 1ueqA4 GLU 64 H -0.08 0.17 0.10 -0.55 8.60 8.24 1ueqA4 GLU 64 HA -0.02 0.14 0.72 -0.75 4.29 4.37 1ueqA4 GLU 64 HB2 -0.03 -0.04 -0.06 -0.04 2.09 1.92 1ueqA4 GLU 64 HB3 -0.01 0.06 -0.01 -0.04 1.99 1.98 1ueqA4 GLU 64 HG2 -0.01 0.01 -0.09 -0.04 2.34 2.21 1ueqA4 GLU 64 HG3 -0.02 0.12 -0.45 -0.04 2.34 1.95 1ueqA4 THR 65 H 0.00 0.15 0.10 -0.55 8.28 7.98 1ueqA4 THR 65 HA 0.02 0.04 0.22 -0.75 4.39 3.92 1ueqA4 THR 65 HB 0.02 0.02 0.14 -0.04 4.32 4.46 1ueqA4 THR 65 HG23 0.04 0.05 -0.05 -0.04 1.22 1.22 1ueqA4 GLY 66 H 0.03 0.64 0.21 -0.55 8.43 8.76 1ueqA4 GLY 66 HA2 0.03 0.00 0.28 -0.51 4.01 3.82 1ueqA4 GLY 66 HA3 0.02 0.08 0.49 -0.51 4.01 4.09 1ueqA4 ASP 67 H -0.01 0.30 -0.26 -0.55 8.40 7.88 1ueqA4 ASP 67 HA -0.01 0.12 0.47 -0.75 4.63 4.45 1ueqA4 ASP 67 HB2 -0.06 -0.02 0.06 -0.04 2.71 2.65 1ueqA4 ASP 67 HB3 -0.07 -0.06 -0.13 -0.04 2.70 2.40 1ueqA4 VAL 68 H -0.06 0.52 0.34 -0.55 8.24 8.50 1ueqA4 VAL 68 HA -0.03 0.22 0.79 -0.75 4.13 4.35 1ueqA4 VAL 68 HB -0.23 -0.03 0.21 -0.04 2.12 2.02 1ueqA4 VAL 68 HG13 -0.23 -0.02 -0.12 -0.04 0.97 0.56 1ueqA4 VAL 68 HG23 -0.19 0.03 -0.02 -0.04 0.95 0.73 1ueqA4 ILE 69 H 0.01 0.65 0.28 -0.55 8.25 8.64 1ueqA4 ILE 69 HA -0.02 0.05 0.66 -0.75 4.18 4.12 1ueqA4 ILE 69 HB 0.07 0.03 0.01 -0.04 1.89 1.95 1ueqA4 ILE 69 HG12 0.24 -0.02 -0.17 -0.04 1.49 1.50 1ueqA4 ILE 69 HG13 0.08 -0.01 -0.15 -0.04 1.21 1.09 1ueqA4 ILE 69 HG23 0.04 -0.01 -0.35 -0.04 0.93 0.58 1ueqA4 ILE 69 HD13 0.12 0.00 -0.38 -0.04 0.88 0.58 1ueqA4 VAL 70 H -0.06 0.54 0.40 -0.55 8.24 8.57 1ueqA4 VAL 70 HA -0.21 0.10 0.83 -0.75 4.13 4.09 1ueqA4 VAL 70 HB 0.04 0.00 0.10 -0.04 2.12 2.22 1ueqA4 VAL 70 HG13 -0.43 -0.02 -0.03 -0.04 0.97 0.44 1ueqA4 VAL 70 HG23 -0.17 0.02 -0.20 -0.04 0.95 0.56 1ueqA4 TYR 71 H 0.09 0.44 0.34 -0.55 8.29 8.60 1ueqA4 TYR 71 HA -0.03 0.18 1.05 -0.75 4.56 5.00 1ueqA4 TYR 71 HB2 0.01 -0.03 -0.08 -0.04 3.06 2.93 1ueqA4 TYR 71 HB3 -0.01 0.07 -0.26 -0.04 2.98 2.74 1ueqA4 TYR 71 HD2 0.05 0.02 -0.25 -0.04 7.15 6.93 1ueqA4 TYR 71 HE2 0.08 0.02 -0.05 -0.04 6.85 6.86 1ueqA4 ILE 72 H 0.07 0.65 0.26 -0.55 8.25 8.68 1ueqA4 ILE 72 HA 0.00 0.21 0.83 -0.75 4.18 4.46 1ueqA4 ILE 72 HB -0.11 -0.04 0.09 -0.04 1.89 1.79 1ueqA4 ILE 72 HG12 -0.03 0.07 -0.03 -0.04 1.49 1.46 1ueqA4 ILE 72 HG13 -0.04 -0.10 -0.44 -0.04 1.21 0.59 1ueqA4 ILE 72 HG23 -0.23 0.02 -0.10 -0.04 0.93 0.58 1ueqA4 ILE 72 HD13 -0.42 0.00 -0.10 -0.04 0.88 0.33 1ueqA4 ASN 73 H -0.01 0.78 0.16 -0.55 8.53 8.92 1ueqA4 ASN 73 HA -0.00 -0.05 0.45 -0.75 4.76 4.41 1ueqA4 ASN 73 HB2 -0.02 0.03 -0.07 -0.04 2.88 2.78 1ueqA4 ASN 73 HB3 -0.01 -0.03 0.21 -0.04 2.79 2.92 1ueqA4 ASN 73 HD21 0.02 0.04 0.02 -0.04 7.03 7.07 1ueqA4 ASN 73 HD22 0.03 0.10 0.09 -0.04 7.74 7.91 1ueqA4 GLU 74 H -0.00 0.18 0.39 -0.55 8.60 8.62 1ueqA4 GLU 74 HA -0.03 0.14 0.53 -0.75 4.29 4.17 1ueqA4 GLU 74 HB2 -0.02 0.00 0.15 -0.04 2.09 2.18 1ueqA4 GLU 74 HB3 -0.02 0.05 -0.10 -0.04 1.99 1.88 1ueqA4 GLU 74 HG2 -0.00 0.02 -0.07 -0.04 2.34 2.24 1ueqA4 GLU 74 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.29 1ueqA4 VAL 75 H 0.02 0.59 0.26 -0.55 8.24 8.55 1ueqA4 VAL 75 HA 0.02 0.14 0.81 -0.75 4.13 4.35 1ueqA4 VAL 75 HB -0.05 0.04 0.14 -0.04 2.12 2.21 1ueqA4 VAL 75 HG13 -0.18 -0.00 -0.24 -0.04 0.97 0.51 1ueqA4 VAL 75 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.84 1ueqA4 CYS 76 H 0.07 0.22 0.14 -0.55 8.50 8.39 1ueqA4 CYS 76 HA -0.05 0.14 0.77 -0.75 4.58 4.69 1ueqA4 CYS 76 HB2 0.24 0.03 0.15 -0.04 2.97 3.35 1ueqA4 CYS 76 HB3 0.03 0.02 0.25 -0.04 2.97 3.23 1ueqA4 VAL 77 H -0.11 0.43 0.25 -0.55 8.24 8.26 1ueqA4 VAL 77 HA -0.37 0.12 0.71 -0.75 4.13 3.84 1ueqA4 VAL 77 HB -0.03 -0.05 0.06 -0.04 2.12 2.07 1ueqA4 VAL 77 HG13 -0.19 0.03 -0.11 -0.04 0.97 0.66 1ueqA4 VAL 77 HG23 -0.04 0.02 -0.28 -0.04 0.95 0.60 1ueqA4 LEU 78 H -0.12 0.14 -0.15 -0.55 8.37 7.69 1ueqA4 LEU 78 HA 0.01 0.26 0.34 -0.75 4.35 4.20 1ueqA4 LEU 78 HB2 -0.04 0.05 0.19 -0.04 1.64 1.80 1ueqA4 LEU 78 HB3 -0.19 0.09 0.25 -0.04 1.64 1.74 1ueqA4 LEU 78 HG 0.02 0.01 -0.08 -0.04 1.64 1.54 1ueqA4 LEU 78 HD13 0.03 -0.02 -0.32 -0.04 0.93 0.57 1ueqA4 LEU 78 HD23 -0.14 -0.01 -0.16 -0.04 0.89 0.53 1ueqA4 GLY 79 H 0.11 0.03 -0.56 -0.55 8.43 7.47 1ueqA4 GLY 79 HA2 0.07 0.34 0.46 -0.51 4.01 4.37 1ueqA4 GLY 79 HA3 0.28 -0.06 0.18 -0.51 4.01 3.91 1ueqA4 HIS 80 H 0.13 0.62 -0.17 -0.55 8.41 8.45 1ueqA4 HIS 80 HA -0.01 0.13 0.72 -0.75 4.63 4.72 1ueqA4 HIS 80 HB2 0.01 0.08 0.17 -0.04 3.26 3.48 1ueqA4 HIS 80 HB3 0.00 -0.00 -0.01 -0.04 3.20 3.14 1ueqA4 HIS 80 HD2 -0.01 0.05 -0.02 -0.04 6.97 6.95 1ueqA4 HIS 80 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 1ueqA4 THR 81 H -0.07 0.12 0.14 -0.55 8.28 7.92 1ueqA4 THR 81 HA 0.04 0.21 0.52 -0.75 4.39 4.41 1ueqA4 THR 81 HB -0.03 0.09 0.05 -0.04 4.32 4.40 1ueqA4 THR 81 HG23 -0.10 0.00 0.09 -0.04 1.22 1.18 1ueqA4 HIS 82 H 0.16 0.24 0.06 -0.55 8.41 8.32 1ueqA4 HIS 82 HA 0.08 0.10 0.43 -0.75 4.63 4.49 1ueqA4 HIS 82 HB2 0.05 0.05 0.02 -0.04 3.26 3.35 1ueqA4 HIS 82 HB3 0.04 0.04 0.02 -0.04 3.20 3.25 1ueqA4 HIS 82 HD2 0.14 0.03 -0.17 -0.04 6.97 6.92 1ueqA4 HIS 82 HE1 0.04 0.09 -0.07 -0.04 7.75 7.77 1ueqA4 ALA 83 H 0.07 0.11 -0.23 -0.55 8.40 7.80 1ueqA4 ALA 83 HA -0.04 0.11 0.23 -0.75 4.34 3.89 1ueqA4 ALA 83 HB3 -0.00 0.04 0.02 -0.04 1.41 1.42 1ueqA4 ASP 84 H -0.01 0.16 -0.52 -0.55 8.40 7.48 1ueqA4 ASP 84 HA -0.02 0.15 0.66 -0.75 4.63 4.66 1ueqA4 ASP 84 HB2 -0.12 -0.02 0.08 -0.04 2.71 2.61 1ueqA4 ASP 84 HB3 -0.02 0.04 0.09 -0.04 2.70 2.78 1ueqA4 VAL 85 H 0.04 0.50 -0.02 -0.55 8.24 8.22 1ueqA4 VAL 85 HA -0.07 0.02 0.27 -0.75 4.13 3.60 1ueqA4 VAL 85 HB 0.12 0.06 0.09 -0.04 2.12 2.35 1ueqA4 VAL 85 HG13 0.15 0.00 -0.15 -0.04 0.97 0.93 1ueqA4 VAL 85 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 1ueqA4 VAL 86 H -0.06 0.73 -0.16 -0.55 8.24 8.20 1ueqA4 VAL 86 HA 0.24 0.03 0.49 -0.75 4.13 4.14 1ueqA4 VAL 86 HB -0.15 0.08 0.01 -0.04 2.12 2.02 1ueqA4 VAL 86 HG13 -0.05 0.00 -0.09 -0.04 0.97 0.80 1ueqA4 VAL 86 HG23 -0.59 -0.01 -0.04 -0.04 0.95 0.27 1ueqA4 LYS 87 H -0.00 0.24 -0.46 -0.55 8.42 7.64 1ueqA4 LYS 87 HA 0.02 0.04 0.39 -0.75 4.32 4.02 1ueqA4 LYS 87 HB2 0.00 -0.04 0.10 -0.04 1.87 1.89 1ueqA4 LYS 87 HB3 -0.01 0.24 0.23 -0.04 1.79 2.22 1ueqA4 LYS 87 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.41 1ueqA4 LYS 87 HG3 0.00 0.11 0.00 -0.04 1.46 1.53 1ueqA4 LYS 87 HD2 0.01 0.01 -0.30 -0.04 1.69 1.36 1ueqA4 LYS 87 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 1ueqA4 LYS 87 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1ueqA4 LYS 87 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1ueqA4 LEU 88 H -0.00 0.53 -0.22 -0.55 8.37 8.12 1ueqA4 LEU 88 HA 0.00 0.05 0.47 -0.75 4.35 4.13 1ueqA4 LEU 88 HB2 -0.15 0.09 0.13 -0.04 1.64 1.67 1ueqA4 LEU 88 HB3 -0.13 -0.04 -0.04 -0.04 1.64 1.39 1ueqA4 LEU 88 HG 0.00 0.08 -0.07 -0.04 1.64 1.60 1ueqA4 LEU 88 HD13 0.01 -0.04 -0.15 -0.04 0.93 0.71 1ueqA4 LEU 88 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1ueqA4 PHE 89 H 0.08 0.55 -0.09 -0.55 8.34 8.32 1ueqA4 PHE 89 HA 0.22 0.01 0.33 -0.75 4.62 4.43 1ueqA4 PHE 89 HB2 0.06 0.08 0.18 -0.04 3.15 3.42 1ueqA4 PHE 89 HB3 0.21 -0.03 0.02 -0.04 3.06 3.22 1ueqA4 PHE 89 HD2 0.05 -0.01 -0.12 -0.04 7.28 7.17 1ueqA4 PHE 89 HE2 0.07 -0.05 -0.13 -0.04 7.38 7.24 1ueqA4 PHE 89 HZ 0.29 -0.04 -0.13 -0.04 7.32 7.40 1ueqA4 GLN 90 H 0.15 0.52 -0.24 -0.55 8.47 8.36 1ueqA4 GLN 90 HA 0.04 0.05 0.52 -0.75 4.36 4.22 1ueqA4 GLN 90 HB2 0.04 0.07 0.11 -0.04 2.15 2.33 1ueqA4 GLN 90 HB3 0.02 -0.05 0.03 -0.04 2.02 1.98 1ueqA4 GLN 90 HG2 0.00 -0.04 0.02 -0.04 2.40 2.34 1ueqA4 GLN 90 HG3 0.05 0.04 0.01 -0.04 2.39 2.45 1ueqA4 GLN 90 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.86 1ueqA4 GLN 90 HE22 -0.01 -0.05 -0.07 -0.04 7.69 7.52 1ueqA4 SER 91 H 0.07 0.27 -0.48 -0.55 8.46 7.78 1ueqA4 SER 91 HA 0.03 -0.01 0.45 -0.75 4.49 4.20 1ueqA4 SER 91 HB2 0.03 0.02 0.13 -0.04 3.95 4.09 1ueqA4 SER 91 HB3 0.04 0.15 0.14 -0.04 3.93 4.23 1ueqA4 VAL 92 H 0.11 0.29 -0.83 -0.55 8.24 7.26 1ueqA4 VAL 92 HA 0.09 0.10 0.79 -0.75 4.13 4.35 1ueqA4 VAL 92 HB 0.26 0.06 0.14 -0.04 2.12 2.53 1ueqA4 VAL 92 HG13 0.25 0.00 -0.19 -0.04 0.97 0.99 1ueqA4 VAL 92 HG23 0.27 0.00 -0.10 -0.04 0.95 1.09 1ueqA4 PRO 93 HA -0.02 0.10 0.60 -0.51 4.44 4.61 1ueqA4 PRO 93 HB2 -0.00 0.04 0.08 -0.04 2.28 2.35 1ueqA4 PRO 93 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1ueqA4 PRO 93 HG2 0.02 0.01 0.01 -0.04 2.03 2.03 1ueqA4 PRO 93 HG3 0.01 0.01 0.05 -0.04 2.03 2.07 1ueqA4 PRO 93 HD2 0.04 0.04 0.24 -0.04 3.68 3.96 1ueqA4 PRO 93 HD3 0.03 0.26 -0.05 -0.04 3.65 3.84 1ueqA4 ILE 94 H -0.03 0.06 0.16 -0.55 8.25 7.89 1ueqA4 ILE 94 HA -0.06 0.12 0.39 -0.75 4.18 3.88 1ueqA4 ILE 94 HB -0.02 -0.03 0.11 -0.04 1.89 1.90 1ueqA4 ILE 94 HG12 -0.05 -0.00 0.06 -0.04 1.49 1.46 1ueqA4 ILE 94 HG13 -0.07 0.02 0.08 -0.04 1.21 1.20 1ueqA4 ILE 94 HG23 -0.03 0.03 0.02 -0.04 0.93 0.90 1ueqA4 ILE 94 HD13 -0.03 -0.01 0.09 -0.04 0.88 0.89 1ueqA4 GLY 95 H -0.01 0.59 0.30 -0.55 8.43 8.76 1ueqA4 GLY 95 HA2 0.02 -0.03 0.35 -0.51 4.01 3.83 1ueqA4 GLY 95 HA3 0.01 0.05 0.48 -0.51 4.01 4.04 1ueqA4 GLN 96 H 0.03 0.45 -0.44 -0.55 8.47 7.97 1ueqA4 GLN 96 HA 0.06 0.07 0.82 -0.75 4.36 4.55 1ueqA4 GLN 96 HB2 0.07 0.15 0.03 -0.04 2.15 2.36 1ueqA4 GLN 96 HB3 0.08 -0.00 0.06 -0.04 2.02 2.12 1ueqA4 GLN 96 HG2 0.03 0.04 -0.10 -0.04 2.40 2.33 1ueqA4 GLN 96 HG3 0.04 0.01 0.05 -0.04 2.39 2.45 1ueqA4 GLN 96 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 1ueqA4 GLN 96 HE22 0.02 -0.04 0.01 -0.04 7.69 7.64 1ueqA4 SER 97 H 0.09 0.19 0.18 -0.55 8.46 8.37 1ueqA4 SER 97 HA 0.25 0.24 1.00 -0.75 4.49 5.24 1ueqA4 SER 97 HB2 0.08 -0.03 -0.19 -0.04 3.95 3.78 1ueqA4 SER 97 HB3 0.12 0.00 -0.57 -0.04 3.93 3.43 1ueqA4 VAL 98 H 0.10 0.53 0.24 -0.55 8.24 8.56 1ueqA4 VAL 98 HA 0.05 0.12 0.86 -0.75 4.13 4.40 1ueqA4 VAL 98 HB 0.00 -0.02 0.07 -0.04 2.12 2.13 1ueqA4 VAL 98 HG13 0.13 0.03 -0.19 -0.04 0.97 0.89 1ueqA4 VAL 98 HG23 -0.12 0.01 -0.05 -0.04 0.95 0.74 1ueqA4 ASN 99 H 0.01 0.11 0.25 -0.55 8.53 8.35 1ueqA4 ASN 99 HA 0.01 0.25 0.89 -0.75 4.76 5.15 1ueqA4 ASN 99 HB2 0.00 -0.02 0.16 -0.04 2.88 2.98 1ueqA4 ASN 99 HB3 0.00 0.06 0.03 -0.04 2.79 2.84 1ueqA4 ASN 99 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1ueqA4 ASN 99 HD22 0.00 -0.00 -0.03 -0.04 7.74 7.67 1ueqA4 LEU 100 H 0.00 0.60 0.42 -0.55 8.37 8.85 1ueqA4 LEU 100 HA 0.03 0.16 0.87 -0.75 4.35 4.66 1ueqA4 LEU 100 HB2 -0.05 -0.06 0.02 -0.04 1.64 1.52 1ueqA4 LEU 100 HB3 -0.02 0.02 -0.04 -0.04 1.64 1.56 1ueqA4 LEU 100 HG 0.01 0.01 -0.66 -0.04 1.64 0.95 1ueqA4 LEU 100 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1ueqA4 LEU 100 HD23 0.19 0.01 -0.03 -0.04 0.89 1.02 1ueqA4 VAL 101 H 0.07 0.64 0.30 -0.55 8.24 8.71 1ueqA4 VAL 101 HA 0.05 0.36 1.07 -0.75 4.13 4.86 1ueqA4 VAL 101 HB 0.36 -0.23 0.20 -0.04 2.12 2.42 1ueqA4 VAL 101 HG13 0.30 0.04 0.01 -0.04 0.97 1.27 1ueqA4 VAL 101 HG23 0.06 0.01 -0.15 -0.04 0.95 0.83 1ueqA4 LEU 102 H -0.03 0.47 0.23 -0.55 8.37 8.48 1ueqA4 LEU 102 HA -0.12 0.29 1.08 -0.75 4.35 4.84 1ueqA4 LEU 102 HB2 -0.11 -0.03 -0.12 -0.04 1.64 1.34 1ueqA4 LEU 102 HB3 -0.12 0.04 -0.09 -0.04 1.64 1.43 1ueqA4 LEU 102 HG -0.12 -0.05 -0.29 -0.04 1.64 1.14 1ueqA4 LEU 102 HD13 -0.15 -0.00 -0.21 -0.04 0.93 0.52 1ueqA4 LEU 102 HD23 -0.06 0.04 -0.37 -0.04 0.89 0.45 1ueqA4 CYS 103 H -0.23 0.54 0.30 -0.55 8.50 8.55 1ueqA4 CYS 103 HA -0.56 0.26 0.96 -0.75 4.58 4.48 1ueqA4 CYS 103 HB2 -0.89 -0.05 -0.01 -0.04 2.97 1.97 1ueqA4 CYS 103 HB3 -0.27 -0.04 0.13 -0.04 2.97 2.75 1ueqA4 ARG 104 H -0.13 0.65 0.30 -0.55 8.46 8.73 1ueqA4 ARG 104 HA -0.03 0.08 0.74 -0.75 4.34 4.37 1ueqA4 ARG 104 HB2 -0.05 0.01 0.09 -0.04 1.90 1.92 1ueqA4 ARG 104 HB3 -0.03 -0.02 0.06 -0.04 1.80 1.76 1ueqA4 ARG 104 HG2 -0.03 0.02 -0.02 -0.04 1.67 1.60 1ueqA4 ARG 104 HG3 -0.03 -0.02 0.09 -0.04 1.67 1.67 1ueqA4 ARG 104 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.15 1ueqA4 ARG 104 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 1ueqA4 GLY 105 H -0.04 0.20 0.09 -0.55 8.43 8.13 1ueqA4 GLY 105 HA2 -0.12 0.01 0.26 -0.51 4.01 3.64 1ueqA4 GLY 105 HA3 -0.18 0.16 0.72 -0.51 4.01 4.21 1ueqA4 TYR 106 H 0.03 0.07 -0.08 -0.55 8.29 7.76 1ueqA4 TYR 106 HA -0.07 0.19 0.85 -0.75 4.56 4.78 1ueqA4 TYR 106 HB2 -0.09 -0.03 0.11 -0.04 3.06 3.01 1ueqA4 TYR 106 HB3 -0.09 0.08 0.04 -0.04 2.98 2.97 1ueqA4 TYR 106 HD2 -0.14 0.01 -0.13 -0.04 7.15 6.85 1ueqA4 TYR 106 HE2 -0.13 -0.04 -0.13 -0.04 6.85 6.51 1ueqA4 PRO 107 HA -0.01 0.04 0.45 -0.51 4.44 4.41 1ueqA4 PRO 107 HB2 -0.02 0.15 0.03 -0.04 2.28 2.40 1ueqA4 PRO 107 HB3 -0.04 -0.02 0.07 -0.04 2.02 2.00 1ueqA4 PRO 107 HG2 0.00 0.06 -0.07 -0.04 2.03 1.98 1ueqA4 PRO 107 HG3 -0.04 0.01 0.03 -0.04 2.03 2.00 1ueqA4 PRO 107 HD2 -0.00 0.05 0.20 -0.04 3.68 3.89 1ueqA4 PRO 107 HD3 -0.12 0.20 0.14 -0.04 3.65 3.83 1ueqA4 LEU 108 H 0.00 0.07 0.13 -0.55 8.37 8.02 1ueqA4 LEU 108 HA 0.05 0.11 0.62 -0.75 4.35 4.37 1ueqA4 LEU 108 HB2 0.02 -0.01 0.10 -0.04 1.64 1.71 1ueqA4 LEU 108 HB3 0.08 0.00 0.01 -0.04 1.64 1.70 1ueqA4 LEU 108 HG 0.03 -0.01 0.01 -0.04 1.64 1.63 1ueqA4 LEU 108 HD13 0.04 -0.01 0.00 -0.04 0.93 0.91 1ueqA4 LEU 108 HD23 0.07 -0.00 0.05 -0.04 0.89 0.97 1ueqA4 PRO 109 HA 0.05 0.12 0.26 -0.51 4.44 4.36 1ueqA4 PRO 109 HB2 0.08 0.01 -0.03 -0.04 2.28 2.31 1ueqA4 PRO 109 HB3 0.08 0.03 0.02 -0.04 2.02 2.11 1ueqA4 PRO 109 HG2 0.10 -0.04 0.09 -0.04 2.03 2.14 1ueqA4 PRO 109 HG3 0.07 0.01 0.00 -0.04 2.03 2.07 1ueqA4 PRO 109 HD2 0.09 0.08 0.20 -0.04 3.68 4.00 1ueqA4 PRO 109 HD3 0.06 0.23 0.18 -0.04 3.65 4.09 1ueqA4 PHE 110 H 0.20 0.08 -0.04 -0.55 8.34 8.03 1ueqA4 PHE 110 HA 0.01 0.05 0.51 -0.75 4.62 4.44 1ueqA4 PHE 110 HB2 0.01 -0.00 0.06 -0.04 3.15 3.18 1ueqA4 PHE 110 HB3 0.01 -0.03 0.09 -0.04 3.06 3.08 1ueqA4 PHE 110 HD2 0.01 -0.01 -0.05 -0.04 7.28 7.18 1ueqA4 PHE 110 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.26 1ueqA4 PHE 110 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.20 1ueqA4 ASP 111 H -0.20 0.17 0.18 -0.55 8.40 8.01 1ueqA4 ASP 111 HA -0.29 0.11 0.52 -0.75 4.63 4.22 1ueqA4 ASP 111 HB2 -0.16 0.11 0.20 -0.04 2.71 2.82 1ueqA4 ASP 111 HB3 -0.17 -0.14 -0.02 -0.04 2.70 2.33 1ueqA4 PRO 112 HA -0.44 0.13 0.57 -0.51 4.44 4.19 1ueqA4 PRO 112 HB2 -0.06 0.02 -0.02 -0.04 2.28 2.18 1ueqA4 PRO 112 HB3 -0.12 0.03 0.02 -0.04 2.02 1.91 1ueqA4 PRO 112 HG2 -0.12 0.01 0.01 -0.04 2.03 1.89 1ueqA4 PRO 112 HG3 -0.09 0.05 0.04 -0.04 2.03 1.99 1ueqA4 PRO 112 HD2 -0.23 0.04 0.25 -0.04 3.68 3.69 1ueqA4 PRO 112 HD3 -0.40 0.43 0.18 -0.04 3.65 3.83 1ueqA4 GLU 113 H -0.18 0.14 -0.12 -0.55 8.60 7.89 1ueqA4 GLU 113 HA -0.06 0.06 0.30 -0.75 4.29 3.84 1ueqA4 GLU 113 HB2 -0.08 0.01 0.01 -0.04 2.09 1.99 1ueqA4 GLU 113 HB3 -0.05 0.02 0.01 -0.04 1.99 1.93 1ueqA4 GLU 113 HG2 -0.05 0.01 0.02 -0.04 2.34 2.27 1ueqA4 GLU 113 HG3 -0.08 -0.02 0.04 -0.04 2.34 2.24 1ueqA4 ASP 114 H -0.12 0.10 -0.75 -0.55 8.40 7.09 1ueqA4 ASP 114 HA -0.03 0.10 0.24 -0.75 4.63 4.19 1ueqA4 ASP 114 HB2 -0.04 -0.09 -0.11 -0.04 2.71 2.43 1ueqA4 ASP 114 HB3 -0.02 0.03 -0.05 -0.04 2.70 2.62 1ueqA4 PRO 115 HA 0.05 0.23 0.62 -0.51 4.44 4.83 1ueqA4 PRO 115 HB2 0.12 -0.03 0.01 -0.04 2.28 2.34 1ueqA4 PRO 115 HB3 0.20 0.06 0.11 -0.04 2.02 2.35 1ueqA4 PRO 115 HG2 0.04 -0.15 0.07 -0.04 2.03 1.95 1ueqA4 PRO 115 HG3 0.07 0.06 0.05 -0.04 2.03 2.17 1ueqA4 PRO 115 HD2 0.00 0.11 0.02 -0.04 3.68 3.77 1ueqA4 PRO 115 HD3 -0.01 0.34 -0.05 -0.04 3.65 3.89 1ueqA4 ALA 116 H 0.03 0.10 -0.23 -0.55 8.40 7.75 1ueqA4 ALA 116 HA 0.02 0.15 0.24 -0.75 4.34 4.00 1ueqA4 ALA 116 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1ueqA4 ASN 117 H 0.02 0.07 0.07 -0.55 8.53 8.14 1ueqA4 ASN 117 HA 0.01 -0.02 0.36 -0.75 4.76 4.36 1ueqA4 ASN 117 HB2 0.01 0.21 0.34 -0.04 2.88 3.39 1ueqA4 ASN 117 HB3 0.01 0.03 0.01 -0.04 2.79 2.80 1ueqA4 ASN 117 HD21 0.00 0.15 -0.15 -0.04 7.03 6.99 1ueqA4 ASN 117 HD22 0.00 0.06 -0.07 -0.04 7.74 7.70 1ueqA4 SER 118 H 0.01 0.04 0.11 -0.55 8.46 8.08 1ueqA4 SER 118 HA 0.01 0.02 0.56 -0.75 4.49 4.33 1ueqA4 SER 118 HB2 0.01 -0.05 0.15 -0.04 3.95 4.01 1ueqA4 SER 118 HB3 0.01 0.19 0.04 -0.04 3.93 4.13 1ueqA4 GLY 119 H 0.01 0.10 0.19 -0.55 8.43 8.18 1ueqA4 GLY 119 HA2 0.00 0.09 0.64 -0.51 4.01 4.23 1ueqA4 GLY 119 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 1ueqA4 PRO 120 HA 0.00 0.07 0.38 -0.51 4.44 4.39 1ueqA4 PRO 120 HB2 0.00 0.01 -0.06 -0.04 2.28 2.18 1ueqA4 PRO 120 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1ueqA4 PRO 120 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 1ueqA4 PRO 120 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1ueqA4 PRO 120 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 1ueqA4 PRO 120 HD3 0.00 0.14 0.19 -0.04 3.65 3.94 1ueqA4 SER 121 H 0.00 0.28 0.23 -0.55 8.46 8.42 1ueqA4 SER 121 HA 0.00 0.09 0.35 -0.75 4.49 4.18 1ueqA4 SER 121 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 1ueqA4 SER 121 HB3 0.00 0.10 -0.00 -0.04 3.93 3.99 1ueqA4 SER 122 H 0.00 0.44 0.22 -0.55 8.46 8.58 1ueqA4 SER 122 HA 0.00 0.09 0.28 -0.75 4.49 4.11 1ueqA4 SER 122 HB2 0.00 -0.03 -0.06 -0.04 3.95 3.81 1ueqA4 SER 122 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 1ueqA4 GLY 123 H 0.00 0.52 0.04 -0.55 8.43 8.45 1ueqA4 GLY 123 HA2 0.00 0.09 0.22 -0.51 4.01 3.82 1ueqA4 GLY 123 HA3 0.00 0.13 0.21 -0.51 4.01 3.85