============================================================================= 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 4.411 -13.305 -4.944 -99.200 -91.000 PHE 20 1.000 -0.661 -10.467 6.841 -99.200 -91.000 PHE 32 1.000 -10.228 4.830 -0.994 -99.200 -91.000 PHE 34 1.000 -4.703 4.346 1.500 -99.200 -91.000 PHE 45 1.000 6.603 -8.453 -2.634 -99.200 -91.000 TYR 71 0.840 -5.103 -11.152 0.519 -99.200 -91.000 HIS 80 0.900 -3.279 -6.951 -10.303 -99.200 -91.000 HIS 82 0.900 0.457 2.374 -7.522 -99.200 -91.000 PHE 89 1.000 -6.191 1.964 -3.620 -99.200 -91.000 TYR 106 0.840 8.213 -7.347 3.714 -99.200 -91.000 PHE 110 1.000 13.125 7.980 -2.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ueqA19 GLY 1 HA2 0.00 -0.05 0.17 -0.51 4.01 3.61 1ueqA19 GLY 1 HA3 0.00 -0.04 0.08 -0.51 4.01 3.55 1ueqA19 SER 2 H 0.00 0.15 -0.04 -0.55 8.46 8.03 1ueqA19 SER 2 HA 0.01 0.14 0.84 -0.75 4.49 4.72 1ueqA19 SER 2 HB2 0.01 -0.03 0.16 -0.04 3.95 4.04 1ueqA19 SER 2 HB3 0.01 0.04 0.08 -0.04 3.93 4.01 1ueqA19 SER 3 H 0.01 0.16 0.02 -0.55 8.46 8.10 1ueqA19 SER 3 HA 0.01 0.07 0.44 -0.75 4.49 4.26 1ueqA19 SER 3 HB2 0.01 0.02 0.00 -0.04 3.95 3.94 1ueqA19 SER 3 HB3 0.01 0.01 -0.14 -0.04 3.93 3.77 1ueqA19 GLY 4 H 0.01 0.16 0.01 -0.55 8.43 8.06 1ueqA19 GLY 4 HA2 0.02 0.16 0.74 -0.51 4.01 4.42 1ueqA19 GLY 4 HA3 0.02 -0.02 0.39 -0.51 4.01 3.89 1ueqA19 SER 5 H 0.02 0.15 -0.13 -0.55 8.46 7.96 1ueqA19 SER 5 HA 0.01 -0.00 0.42 -0.75 4.49 4.17 1ueqA19 SER 5 HB2 0.02 0.06 -0.00 -0.04 3.95 3.99 1ueqA19 SER 5 HB3 0.02 0.03 0.13 -0.04 3.93 4.06 1ueqA19 SER 6 H 0.02 0.04 0.15 -0.55 8.46 8.12 1ueqA19 SER 6 HA 0.03 0.16 0.67 -0.75 4.49 4.59 1ueqA19 SER 6 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 1ueqA19 SER 6 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 1ueqA19 GLY 7 H 0.05 0.20 -0.01 -0.55 8.43 8.12 1ueqA19 GLY 7 HA2 0.06 -0.11 0.38 -0.51 4.01 3.83 1ueqA19 GLY 7 HA3 0.04 0.16 0.60 -0.51 4.01 4.31 1ueqA19 LEU 8 H 0.08 0.05 0.10 -0.55 8.37 8.05 1ueqA19 LEU 8 HA 0.12 -0.07 0.37 -0.75 4.35 4.01 1ueqA19 LEU 8 HB2 0.07 0.14 -0.05 -0.04 1.64 1.76 1ueqA19 LEU 8 HB3 0.08 0.01 0.09 -0.04 1.64 1.78 1ueqA19 LEU 8 HG 0.04 0.02 -0.01 -0.04 1.64 1.65 1ueqA19 LEU 8 HD13 0.05 -0.01 0.03 -0.04 0.93 0.96 1ueqA19 LEU 8 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.88 1ueqA19 PHE 9 H 0.22 -0.01 0.03 -0.55 8.34 8.03 1ueqA19 PHE 9 HA 0.19 0.00 0.21 -0.75 4.62 4.27 1ueqA19 PHE 9 HB2 0.06 0.00 0.01 -0.04 3.15 3.18 1ueqA19 PHE 9 HB3 0.05 0.18 -0.28 -0.04 3.06 2.97 1ueqA19 PHE 9 HD2 -0.03 0.18 -0.07 -0.04 7.28 7.33 1ueqA19 PHE 9 HE2 -0.14 0.11 -0.03 -0.04 7.38 7.28 1ueqA19 PHE 9 HZ -0.03 -0.05 -0.21 -0.04 7.32 6.99 1ueqA19 THR 10 H -1.58 0.06 0.01 -0.55 8.28 6.23 1ueqA19 THR 10 HA -0.11 0.25 0.69 -0.75 4.39 4.46 1ueqA19 THR 10 HB -0.80 0.04 0.11 -0.04 4.32 3.62 1ueqA19 THR 10 HG23 -0.10 -0.05 -0.10 -0.04 1.22 0.92 1ueqA19 ARG 11 H -0.29 0.09 -0.03 -0.55 8.46 7.67 1ueqA19 ARG 11 HA 0.31 0.06 0.33 -0.75 4.34 4.29 1ueqA19 ARG 11 HB2 0.11 0.16 0.48 -0.04 1.90 2.60 1ueqA19 ARG 11 HB3 0.13 -0.00 0.09 -0.04 1.80 1.98 1ueqA19 ARG 11 HG2 0.19 -0.02 0.02 -0.04 1.67 1.82 1ueqA19 ARG 11 HG3 0.56 -0.11 -0.13 -0.04 1.67 1.95 1ueqA19 ARG 11 HD2 0.18 -0.05 -0.01 -0.04 3.22 3.30 1ueqA19 ARG 11 HD3 0.23 0.35 0.03 -0.04 3.22 3.80 1ueqA19 ASP 12 H 0.04 0.30 -0.01 -0.55 8.40 8.18 1ueqA19 ASP 12 HA 0.10 0.20 0.35 -0.75 4.63 4.52 1ueqA19 ASP 12 HB2 0.04 0.07 0.10 -0.04 2.71 2.88 1ueqA19 ASP 12 HB3 0.02 -0.10 0.04 -0.04 2.70 2.62 1ueqA19 ALA 13 H -0.01 -0.03 -0.52 -0.55 8.40 7.29 1ueqA19 ALA 13 HA 0.05 0.00 0.23 -0.75 4.34 3.87 1ueqA19 ALA 13 HB3 0.22 0.05 0.06 -0.04 1.41 1.70 1ueqA19 SER 14 H 0.00 0.07 -0.60 -0.55 8.46 7.38 1ueqA19 SER 14 HA -0.08 0.14 0.04 -0.75 4.49 3.84 1ueqA19 SER 14 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.89 1ueqA19 SER 14 HB3 -0.05 0.06 0.04 -0.04 3.93 3.94 1ueqA19 GLN 15 H 0.01 -0.08 -0.33 -0.55 8.47 7.52 1ueqA19 GLN 15 HA 0.02 0.14 0.56 -0.75 4.36 4.32 1ueqA19 GLN 15 HB2 -0.01 -0.09 -0.05 -0.04 2.15 1.96 1ueqA19 GLN 15 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 1ueqA19 GLN 15 HG2 0.02 0.10 -0.45 -0.04 2.40 2.02 1ueqA19 GLN 15 HG3 0.01 0.01 -0.18 -0.04 2.39 2.19 1ueqA19 GLN 15 HE21 0.03 0.54 -0.15 -0.04 6.97 7.35 1ueqA19 GLN 15 HE22 0.04 0.27 -0.07 -0.04 7.69 7.89 1ueqA19 LEU 16 H 0.12 0.39 -0.31 -0.55 8.37 8.02 1ueqA19 LEU 16 HA 0.14 0.03 0.53 -0.75 4.35 4.29 1ueqA19 LEU 16 HB2 0.31 0.06 -0.03 -0.04 1.64 1.94 1ueqA19 LEU 16 HB3 0.18 -0.01 -0.05 -0.04 1.64 1.72 1ueqA19 LEU 16 HG 0.10 -0.02 0.05 -0.04 1.64 1.73 1ueqA19 LEU 16 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.80 1ueqA19 LEU 16 HD23 -0.13 -0.01 -0.09 -0.04 0.89 0.61 1ueqA19 LYS 17 H -0.03 0.17 0.10 -0.55 8.42 8.10 1ueqA19 LYS 17 HA 0.04 0.14 0.74 -0.75 4.32 4.48 1ueqA19 LYS 17 HB2 -0.02 0.07 -0.11 -0.04 1.87 1.77 1ueqA19 LYS 17 HB3 -0.10 -0.02 0.08 -0.04 1.79 1.70 1ueqA19 LYS 17 HG2 -0.08 -0.03 -0.03 -0.04 1.46 1.28 1ueqA19 LYS 17 HG3 -0.13 -0.01 -0.12 -0.04 1.46 1.17 1ueqA19 LYS 17 HD2 -0.05 0.03 -0.23 -0.04 1.69 1.40 1ueqA19 LYS 17 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1ueqA19 LYS 17 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.88 1ueqA19 LYS 17 HE3 -0.06 -0.02 -0.04 -0.04 2.99 2.83 1ueqA19 GLY 18 H 0.04 0.25 0.07 -0.55 8.43 8.24 1ueqA19 GLY 18 HA2 -0.04 -0.01 0.30 -0.51 4.01 3.75 1ueqA19 GLY 18 HA3 -0.06 0.38 0.74 -0.51 4.01 4.56 1ueqA19 THR 19 H -0.05 0.43 0.19 -0.55 8.28 8.30 1ueqA19 THR 19 HA 0.10 0.13 0.72 -0.75 4.39 4.58 1ueqA19 THR 19 HB -0.01 -0.06 0.04 -0.04 4.32 4.25 1ueqA19 THR 19 HG23 0.04 0.03 -0.03 -0.04 1.22 1.22 1ueqA19 PHE 20 H 0.28 0.17 0.15 -0.55 8.34 8.40 1ueqA19 PHE 20 HA 0.02 0.23 0.96 -0.75 4.62 5.08 1ueqA19 PHE 20 HB2 0.01 -0.02 0.13 -0.04 3.15 3.23 1ueqA19 PHE 20 HB3 0.02 0.01 0.01 -0.04 3.06 3.06 1ueqA19 PHE 20 HD2 0.04 -0.02 -0.08 -0.04 7.28 7.18 1ueqA19 PHE 20 HE2 0.07 0.05 -0.14 -0.04 7.38 7.33 1ueqA19 PHE 20 HZ 0.03 0.04 -0.03 -0.04 7.32 7.31 1ueqA19 LEU 21 H 0.05 0.57 0.37 -0.55 8.37 8.80 1ueqA19 LEU 21 HA 0.07 0.11 0.45 -0.75 4.35 4.22 1ueqA19 LEU 21 HB2 0.01 -0.01 0.00 -0.04 1.64 1.60 1ueqA19 LEU 21 HB3 0.02 0.12 0.07 -0.04 1.64 1.81 1ueqA19 LEU 21 HG -0.02 0.06 -0.17 -0.04 1.64 1.47 1ueqA19 LEU 21 HD13 -0.03 0.01 -0.35 -0.04 0.93 0.53 1ueqA19 LEU 21 HD23 -0.05 0.02 -0.15 -0.04 0.89 0.66 1ueqA19 SER 22 H 0.03 0.26 0.15 -0.55 8.46 8.35 1ueqA19 SER 22 HA 0.03 0.31 1.10 -0.75 4.49 5.18 1ueqA19 SER 22 HB2 0.03 0.00 -0.10 -0.04 3.95 3.84 1ueqA19 SER 22 HB3 0.06 0.01 -0.15 -0.04 3.93 3.80 1ueqA19 THR 23 H 0.00 0.55 0.36 -0.55 8.28 8.65 1ueqA19 THR 23 HA 0.01 0.22 0.84 -0.75 4.39 4.71 1ueqA19 THR 23 HB -0.01 0.04 -0.08 -0.04 4.32 4.23 1ueqA19 THR 23 HG23 -0.05 -0.02 -0.08 -0.04 1.22 1.03 1ueqA19 THR 24 H 0.03 0.27 0.11 -0.55 8.28 8.14 1ueqA19 THR 24 HA 0.05 0.29 0.94 -0.75 4.39 4.92 1ueqA19 THR 24 HB 0.04 0.01 0.10 -0.04 4.32 4.44 1ueqA19 THR 24 HG23 0.06 -0.01 -0.28 -0.04 1.22 0.95 1ueqA19 LEU 25 H 0.10 0.46 0.22 -0.55 8.37 8.60 1ueqA19 LEU 25 HA 0.14 0.16 0.85 -0.75 4.35 4.75 1ueqA19 LEU 25 HB2 0.26 0.01 0.01 -0.04 1.64 1.87 1ueqA19 LEU 25 HB3 0.39 0.06 -0.03 -0.04 1.64 2.02 1ueqA19 LEU 25 HG 0.11 -0.01 -0.08 -0.04 1.64 1.62 1ueqA19 LEU 25 HD13 0.34 -0.01 -0.08 -0.04 0.93 1.14 1ueqA19 LEU 25 HD23 0.07 0.01 -0.10 -0.04 0.89 0.83 1ueqA19 LYS 26 H 0.16 0.17 0.18 -0.55 8.42 8.37 1ueqA19 LYS 26 HA 0.17 0.28 0.93 -0.75 4.32 4.95 1ueqA19 LYS 26 HB2 0.08 -0.02 -0.08 -0.04 1.87 1.81 1ueqA19 LYS 26 HB3 0.06 -0.05 -0.04 -0.04 1.79 1.72 1ueqA19 LYS 26 HG2 0.03 0.05 -0.22 -0.04 1.46 1.28 1ueqA19 LYS 26 HG3 0.06 0.09 -0.38 -0.04 1.46 1.19 1ueqA19 LYS 26 HD2 0.03 -0.06 -0.10 -0.04 1.69 1.52 1ueqA19 LYS 26 HD3 0.03 0.05 -0.10 -0.04 1.68 1.61 1ueqA19 LYS 26 HE2 0.05 -0.05 -0.11 -0.04 2.99 2.84 1ueqA19 LYS 26 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 1ueqA19 LYS 27 H 0.03 0.79 0.18 -0.55 8.42 8.86 1ueqA19 LYS 27 HA -0.31 0.07 0.58 -0.75 4.32 3.91 1ueqA19 LYS 27 HB2 -0.41 0.03 -0.07 -0.04 1.87 1.38 1ueqA19 LYS 27 HB3 -0.12 -0.04 0.19 -0.04 1.79 1.78 1ueqA19 LYS 27 HG2 -0.17 -0.05 -0.30 -0.04 1.46 0.90 1ueqA19 LYS 27 HG3 -0.36 -0.14 -0.28 -0.04 1.46 0.63 1ueqA19 LYS 27 HD2 -0.56 -0.17 -0.11 -0.04 1.69 0.80 1ueqA19 LYS 27 HD3 -0.20 0.27 -0.32 -0.04 1.68 1.38 1ueqA19 LYS 27 HE2 -0.11 -0.18 -0.22 -0.04 2.99 2.44 1ueqA19 LYS 27 HE3 -0.18 0.12 -0.40 -0.04 2.99 2.49 1ueqA19 SER 28 H -0.07 0.24 0.14 -0.55 8.46 8.21 1ueqA19 SER 28 HA -0.02 0.09 0.47 -0.75 4.49 4.28 1ueqA19 SER 28 HB2 -0.03 -0.12 0.19 -0.04 3.95 3.95 1ueqA19 SER 28 HB3 -0.02 0.03 0.05 -0.04 3.93 3.96 1ueqA19 ASN 29 H -0.08 -0.00 -0.06 -0.55 8.53 7.83 1ueqA19 ASN 29 HA -0.05 0.19 0.65 -0.75 4.76 4.79 1ueqA19 ASN 29 HB2 -0.04 -0.08 -0.04 -0.04 2.88 2.68 1ueqA19 ASN 29 HB3 -0.04 0.02 0.07 -0.04 2.79 2.80 1ueqA19 ASN 29 HD21 -0.03 -0.01 0.02 -0.04 7.03 6.97 1ueqA19 ASN 29 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.70 1ueqA19 MET 30 H -0.07 0.06 0.14 -0.55 8.47 8.06 1ueqA19 MET 30 HA -0.07 0.11 0.38 -0.75 4.52 4.19 1ueqA19 MET 30 HB2 -0.07 -0.07 0.12 -0.04 2.15 2.09 1ueqA19 MET 30 HB3 -0.07 0.05 0.03 -0.04 2.03 2.00 1ueqA19 MET 30 HG2 -0.04 0.05 0.05 -0.04 2.63 2.65 1ueqA19 MET 30 HG3 -0.04 -0.06 0.09 -0.04 2.56 2.51 1ueqA19 MET 30 HE3 -0.02 0.01 0.00 -0.04 2.10 2.05 1ueqA19 GLY 31 H -0.16 0.01 -0.02 -0.55 8.43 7.72 1ueqA19 GLY 31 HA2 -0.43 0.25 0.51 -0.51 4.01 3.82 1ueqA19 GLY 31 HA3 -0.25 0.07 0.12 -0.51 4.01 3.44 1ueqA19 PHE 32 H -0.38 0.23 0.13 -0.55 8.34 7.77 1ueqA19 PHE 32 HA -0.02 0.16 0.79 -0.75 4.62 4.80 1ueqA19 PHE 32 HB2 -0.72 0.03 0.00 -0.04 3.15 2.42 1ueqA19 PHE 32 HB3 0.07 -0.04 -0.01 -0.04 3.06 3.03 1ueqA19 PHE 32 HD2 -0.20 -0.02 -0.13 -0.04 7.28 6.89 1ueqA19 PHE 32 HE2 0.16 0.11 -0.13 -0.04 7.38 7.49 1ueqA19 PHE 32 HZ 0.16 0.08 -0.14 -0.04 7.32 7.38 1ueqA19 GLY 33 H 0.19 0.17 0.04 -0.55 8.43 8.28 1ueqA19 GLY 33 HA2 0.03 0.20 0.30 -0.51 4.01 4.03 1ueqA19 GLY 33 HA3 0.10 -0.27 0.34 -0.51 4.01 3.67 1ueqA19 PHE 34 H -0.09 0.58 -0.50 -0.55 8.34 7.78 1ueqA19 PHE 34 HA 0.01 -0.00 0.66 -0.75 4.62 4.53 1ueqA19 PHE 34 HB2 -0.00 0.19 0.19 -0.04 3.15 3.48 1ueqA19 PHE 34 HB3 0.01 -0.09 -0.06 -0.04 3.06 2.88 1ueqA19 PHE 34 HD2 0.01 -0.01 -0.22 -0.04 7.28 7.02 1ueqA19 PHE 34 HE2 -0.06 0.01 -0.15 -0.04 7.38 7.13 1ueqA19 PHE 34 HZ -0.09 0.04 -0.13 -0.04 7.32 7.11 1ueqA19 THR 35 H 0.17 0.68 0.34 -0.55 8.28 8.92 1ueqA19 THR 35 HA -0.14 0.18 0.82 -0.75 4.39 4.49 1ueqA19 THR 35 HB 0.03 0.09 0.06 -0.04 4.32 4.46 1ueqA19 THR 35 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.07 1ueqA19 ILE 36 H 0.05 0.22 0.20 -0.55 8.25 8.17 1ueqA19 ILE 36 HA 0.14 0.13 1.10 -0.75 4.18 4.80 1ueqA19 ILE 36 HB 0.44 -0.00 -0.03 -0.04 1.89 2.26 1ueqA19 ILE 36 HG12 0.42 0.03 -0.18 -0.04 1.49 1.73 1ueqA19 ILE 36 HG13 0.35 0.02 -0.47 -0.04 1.21 1.06 1ueqA19 ILE 36 HG23 0.24 0.05 -0.09 -0.04 0.93 1.09 1ueqA19 ILE 36 HD13 -0.76 -0.00 -0.14 -0.04 0.88 -0.06 1ueqA19 ILE 37 H -0.03 0.64 0.42 -0.55 8.25 8.73 1ueqA19 ILE 37 HA -0.29 0.14 0.70 -0.75 4.18 3.98 1ueqA19 ILE 37 HB -0.01 0.03 0.03 -0.04 1.89 1.90 1ueqA19 ILE 37 HG12 -0.03 -0.01 -0.11 -0.04 1.49 1.30 1ueqA19 ILE 37 HG13 -0.06 0.02 0.14 -0.04 1.21 1.27 1ueqA19 ILE 37 HG23 0.01 -0.00 -0.03 -0.04 0.93 0.87 1ueqA19 ILE 37 HD13 0.04 0.01 -0.00 -0.04 0.88 0.88 1ueqA19 GLY 38 H -0.28 0.38 0.22 -0.55 8.43 8.21 1ueqA19 GLY 38 HA2 -0.08 0.31 0.66 -0.51 4.01 4.39 1ueqA19 GLY 38 HA3 -0.12 -0.06 0.32 -0.51 4.01 3.64 1ueqA19 GLY 39 H -0.02 0.42 0.11 -0.55 8.43 8.39 1ueqA19 GLY 39 HA2 -0.00 0.10 0.43 -0.51 4.01 4.02 1ueqA19 GLY 39 HA3 -0.01 -0.06 0.41 -0.51 4.01 3.83 1ueqA19 ASP 40 H -0.02 0.11 -0.00 -0.55 8.40 7.95 1ueqA19 ASP 40 HA 0.01 0.04 0.39 -0.75 4.63 4.31 1ueqA19 ASP 40 HB2 -0.01 -0.03 -0.22 -0.04 2.71 2.40 1ueqA19 ASP 40 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.62 1ueqA19 GLU 41 H -0.03 0.11 0.12 -0.55 8.60 8.25 1ueqA19 GLU 41 HA -0.04 0.19 0.59 -0.75 4.29 4.28 1ueqA19 GLU 41 HB2 -0.04 -0.03 0.08 -0.04 2.09 2.05 1ueqA19 GLU 41 HB3 -0.06 0.08 -0.04 -0.04 1.99 1.93 1ueqA19 GLU 41 HG2 -0.04 0.05 0.05 -0.04 2.34 2.36 1ueqA19 GLU 41 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.23 1ueqA19 PRO 42 HA -0.05 -0.05 0.36 -0.51 4.44 4.19 1ueqA19 PRO 42 HB2 -0.01 0.14 0.27 -0.04 2.28 2.64 1ueqA19 PRO 42 HB3 -0.12 -0.10 0.19 -0.04 2.02 1.95 1ueqA19 PRO 42 HG2 -0.06 0.09 0.10 -0.04 2.03 2.12 1ueqA19 PRO 42 HG3 -0.06 0.05 0.12 -0.04 2.03 2.10 1ueqA19 PRO 42 HD2 -0.06 0.12 0.15 -0.04 3.68 3.85 1ueqA19 PRO 42 HD3 -0.07 0.12 0.19 -0.04 3.65 3.86 1ueqA19 ASP 43 H -0.09 0.23 -0.50 -0.55 8.40 7.49 1ueqA19 ASP 43 HA -0.23 0.19 0.34 -0.75 4.63 4.17 1ueqA19 ASP 43 HB2 -0.22 -0.03 0.10 -0.04 2.71 2.52 1ueqA19 ASP 43 HB3 -0.21 0.14 0.12 -0.04 2.70 2.71 1ueqA19 GLU 44 H -0.12 0.11 0.04 -0.55 8.60 8.08 1ueqA19 GLU 44 HA -0.39 0.17 0.60 -0.75 4.29 3.92 1ueqA19 GLU 44 HB2 -0.07 -0.11 0.16 -0.04 2.09 2.04 1ueqA19 GLU 44 HB3 -0.06 0.05 0.22 -0.04 1.99 2.16 1ueqA19 GLU 44 HG2 -0.09 0.06 -0.09 -0.04 2.34 2.18 1ueqA19 GLU 44 HG3 -0.05 -0.18 0.07 -0.04 2.34 2.14 1ueqA19 PHE 45 H -0.18 0.06 0.21 -0.55 8.34 7.88 1ueqA19 PHE 45 HA -0.02 0.26 0.59 -0.75 4.62 4.69 1ueqA19 PHE 45 HB2 -0.10 -0.03 0.07 -0.04 3.15 3.04 1ueqA19 PHE 45 HB3 -0.17 0.06 0.09 -0.04 3.06 3.00 1ueqA19 PHE 45 HD2 -0.09 0.01 0.09 -0.04 7.28 7.25 1ueqA19 PHE 45 HE2 -0.16 -0.05 0.02 -0.04 7.38 7.16 1ueqA19 PHE 45 HZ -0.03 -0.11 -0.02 -0.04 7.32 7.13 1ueqA19 LEU 46 H 0.12 0.28 0.26 -0.55 8.37 8.48 1ueqA19 LEU 46 HA 0.01 0.22 0.99 -0.75 4.35 4.81 1ueqA19 LEU 46 HB2 0.07 0.11 0.18 -0.04 1.64 1.96 1ueqA19 LEU 46 HB3 0.10 -0.03 -0.00 -0.04 1.64 1.67 1ueqA19 LEU 46 HG 0.07 0.05 -0.20 -0.04 1.64 1.52 1ueqA19 LEU 46 HD13 0.10 0.01 -0.12 -0.04 0.93 0.88 1ueqA19 LEU 46 HD23 0.15 -0.01 -0.05 -0.04 0.89 0.94 1ueqA19 GLN 47 H 0.01 0.50 0.31 -0.55 8.47 8.74 1ueqA19 GLN 47 HA 0.02 0.21 0.98 -0.75 4.36 4.81 1ueqA19 GLN 47 HB2 0.02 -0.08 -0.09 -0.04 2.15 1.96 1ueqA19 GLN 47 HB3 0.01 0.05 -0.12 -0.04 2.02 1.93 1ueqA19 GLN 47 HG2 -0.02 0.08 -0.25 -0.04 2.40 2.16 1ueqA19 GLN 47 HG3 0.00 -0.16 -0.57 -0.04 2.39 1.62 1ueqA19 GLN 47 HE21 0.02 0.45 -0.12 -0.04 6.97 7.27 1ueqA19 GLN 47 HE22 0.04 0.58 -0.20 -0.04 7.69 8.07 1ueqA19 VAL 48 H 0.02 0.74 0.21 -0.55 8.24 8.67 1ueqA19 VAL 48 HA 0.17 0.11 0.79 -0.75 4.13 4.44 1ueqA19 VAL 48 HB -0.02 -0.05 0.23 -0.04 2.12 2.24 1ueqA19 VAL 48 HG13 0.04 -0.02 -0.29 -0.04 0.97 0.66 1ueqA19 VAL 48 HG23 -0.14 0.01 -0.06 -0.04 0.95 0.72 1ueqA19 LYS 49 H 0.11 0.49 0.39 -0.55 8.42 8.86 1ueqA19 LYS 49 HA 0.05 0.04 0.41 -0.75 4.32 4.07 1ueqA19 LYS 49 HB2 0.05 -0.02 -0.37 -0.04 1.87 1.48 1ueqA19 LYS 49 HB3 0.07 -0.07 -0.26 -0.04 1.79 1.48 1ueqA19 LYS 49 HG2 0.07 0.01 -0.25 -0.04 1.46 1.24 1ueqA19 LYS 49 HG3 0.07 -0.01 -0.04 -0.04 1.46 1.44 1ueqA19 LYS 49 HD2 0.06 -0.03 -0.11 -0.04 1.69 1.56 1ueqA19 LYS 49 HD3 0.07 -0.01 -0.07 -0.04 1.68 1.63 1ueqA19 LYS 49 HE2 0.05 -0.05 -0.02 -0.04 2.99 2.93 1ueqA19 LYS 49 HE3 0.04 0.23 -0.10 -0.04 2.99 3.12 1ueqA19 SER 50 H 0.10 0.36 0.11 -0.55 8.46 8.48 1ueqA19 SER 50 HA 0.04 0.12 0.37 -0.75 4.49 4.27 1ueqA19 SER 50 HB2 0.05 -0.08 -0.17 -0.04 3.95 3.72 1ueqA19 SER 50 HB3 0.04 0.10 -0.04 -0.04 3.93 3.99 1ueqA19 VAL 51 H 0.04 0.30 0.10 -0.55 8.24 8.14 1ueqA19 VAL 51 HA 0.15 0.08 0.88 -0.75 4.13 4.49 1ueqA19 VAL 51 HB 0.03 0.01 0.05 -0.04 2.12 2.17 1ueqA19 VAL 51 HG13 0.06 0.04 -0.17 -0.04 0.97 0.85 1ueqA19 VAL 51 HG23 -0.01 0.01 -0.30 -0.04 0.95 0.61 1ueqA19 ILE 52 H 0.10 0.59 0.22 -0.55 8.25 8.61 1ueqA19 ILE 52 HA 0.04 0.16 0.69 -0.75 4.18 4.31 1ueqA19 ILE 52 HB 0.04 -0.07 0.13 -0.04 1.89 1.96 1ueqA19 ILE 52 HG12 0.01 0.01 -0.09 -0.04 1.49 1.38 1ueqA19 ILE 52 HG13 0.02 0.06 -0.06 -0.04 1.21 1.19 1ueqA19 ILE 52 HG23 0.02 0.02 -0.14 -0.04 0.93 0.78 1ueqA19 ILE 52 HD13 0.04 -0.03 -0.35 -0.04 0.88 0.50 1ueqA19 PRO 53 HA 0.02 0.01 0.54 -0.51 4.44 4.51 1ueqA19 PRO 53 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 1ueqA19 PRO 53 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1ueqA19 PRO 53 HG2 0.01 0.03 0.12 -0.04 2.03 2.15 1ueqA19 PRO 53 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 1ueqA19 PRO 53 HD2 0.02 0.05 0.27 -0.04 3.68 3.99 1ueqA19 PRO 53 HD3 0.02 0.30 0.31 -0.04 3.65 4.24 1ueqA19 ASP 54 H 0.02 0.13 0.18 -0.55 8.40 8.18 1ueqA19 ASP 54 HA 0.02 0.03 0.30 -0.75 4.63 4.22 1ueqA19 ASP 54 HB2 0.01 -0.04 -0.16 -0.04 2.71 2.48 1ueqA19 ASP 54 HB3 0.01 0.15 0.22 -0.04 2.70 3.05 1ueqA19 GLY 55 H 0.03 0.30 -0.54 -0.55 8.43 7.68 1ueqA19 GLY 55 HA2 0.02 0.18 0.68 -0.51 4.01 4.39 1ueqA19 GLY 55 HA3 0.04 0.04 0.37 -0.51 4.01 3.95 1ueqA19 PRO 56 HA 0.05 0.16 0.23 -0.51 4.44 4.36 1ueqA19 PRO 56 HB2 0.09 0.10 0.15 -0.04 2.28 2.58 1ueqA19 PRO 56 HB3 0.04 0.10 0.17 -0.04 2.02 2.28 1ueqA19 PRO 56 HG2 0.06 -0.15 0.20 -0.04 2.03 2.09 1ueqA19 PRO 56 HG3 0.00 0.03 0.19 -0.04 2.03 2.22 1ueqA19 PRO 56 HD2 0.03 0.07 0.22 -0.04 3.68 3.96 1ueqA19 PRO 56 HD3 0.02 0.24 0.23 -0.04 3.65 4.09 1ueqA19 ALA 57 H 0.11 0.06 -0.65 -0.55 8.40 7.38 1ueqA19 ALA 57 HA 0.12 0.18 0.79 -0.75 4.34 4.67 1ueqA19 ALA 57 HB3 0.24 0.04 -0.14 -0.04 1.41 1.51 1ueqA19 ALA 58 H 0.07 0.20 0.06 -0.55 8.40 8.19 1ueqA19 ALA 58 HA 0.02 0.10 0.46 -0.75 4.34 4.17 1ueqA19 ALA 58 HB3 0.03 0.03 0.15 -0.04 1.41 1.58 1ueqA19 GLN 59 H 0.04 0.53 -0.11 -0.55 8.47 8.39 1ueqA19 GLN 59 HA 0.02 0.07 0.37 -0.75 4.36 4.07 1ueqA19 GLN 59 HB2 0.04 -0.06 -0.10 -0.04 2.15 1.99 1ueqA19 GLN 59 HB3 0.03 0.04 -0.04 -0.04 2.02 2.00 1ueqA19 GLN 59 HG2 0.02 -0.00 -0.04 -0.04 2.40 2.33 1ueqA19 GLN 59 HG3 0.03 0.00 -0.24 -0.04 2.39 2.14 1ueqA19 GLN 59 HE21 0.02 0.51 -0.13 -0.04 6.97 7.33 1ueqA19 GLN 59 HE22 0.02 -0.06 -0.05 -0.04 7.69 7.56 1ueqA19 ASP 60 H 0.04 0.07 -0.79 -0.55 8.40 7.17 1ueqA19 ASP 60 HA 0.03 0.11 0.64 -0.75 4.63 4.65 1ueqA19 ASP 60 HB2 0.06 0.15 0.20 -0.04 2.71 3.08 1ueqA19 ASP 60 HB3 0.03 -0.07 0.11 -0.04 2.70 2.74 1ueqA19 GLY 61 H 0.02 0.36 -0.05 -0.55 8.43 8.22 1ueqA19 GLY 61 HA2 0.00 0.01 0.30 -0.51 4.01 3.82 1ueqA19 GLY 61 HA3 0.01 0.08 0.26 -0.51 4.01 3.85 1ueqA19 LYS 62 H -0.02 -0.02 -0.00 -0.55 8.42 7.83 1ueqA19 LYS 62 HA -0.02 0.20 0.65 -0.75 4.32 4.40 1ueqA19 LYS 62 HB2 -0.02 -0.13 -0.01 -0.04 1.87 1.67 1ueqA19 LYS 62 HB3 -0.02 -0.03 -0.09 -0.04 1.79 1.61 1ueqA19 LYS 62 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.34 1ueqA19 LYS 62 HG3 -0.00 0.27 -0.14 -0.04 1.46 1.55 1ueqA19 LYS 62 HD2 0.00 -0.11 -0.49 -0.04 1.69 1.05 1ueqA19 LYS 62 HD3 0.01 -0.11 -0.09 -0.04 1.68 1.45 1ueqA19 LYS 62 HE2 0.01 -0.07 -0.04 -0.04 2.99 2.85 1ueqA19 LYS 62 HE3 0.01 0.35 -0.07 -0.04 2.99 3.24 1ueqA19 MET 63 H -0.08 0.00 0.06 -0.55 8.47 7.91 1ueqA19 MET 63 HA -0.08 0.13 0.61 -0.75 4.52 4.42 1ueqA19 MET 63 HB2 -0.19 0.04 0.03 -0.04 2.15 1.98 1ueqA19 MET 63 HB3 -0.20 0.00 0.02 -0.04 2.03 1.81 1ueqA19 MET 63 HG2 -0.14 0.00 -0.41 -0.04 2.63 2.04 1ueqA19 MET 63 HG3 -0.40 0.01 -0.19 -0.04 2.56 1.94 1ueqA19 MET 63 HE3 -0.95 0.01 -0.10 -0.04 2.10 1.02 1ueqA19 GLU 64 H -0.08 0.28 0.17 -0.55 8.60 8.42 1ueqA19 GLU 64 HA -0.03 0.08 0.38 -0.75 4.29 3.96 1ueqA19 GLU 64 HB2 -0.03 0.03 -0.03 -0.04 2.09 2.02 1ueqA19 GLU 64 HB3 -0.02 -0.05 0.13 -0.04 1.99 2.01 1ueqA19 GLU 64 HG2 -0.02 0.06 0.04 -0.04 2.34 2.38 1ueqA19 GLU 64 HG3 -0.03 0.09 -0.53 -0.04 2.34 1.83 1ueqA19 THR 65 H -0.01 0.14 0.10 -0.55 8.28 7.95 1ueqA19 THR 65 HA -0.00 0.05 0.28 -0.75 4.39 3.96 1ueqA19 THR 65 HB -0.00 0.03 0.11 -0.04 4.32 4.42 1ueqA19 THR 65 HG23 0.01 0.02 -0.16 -0.04 1.22 1.06 1ueqA19 GLY 66 H 0.01 0.61 0.24 -0.55 8.43 8.75 1ueqA19 GLY 66 HA2 0.01 0.01 0.29 -0.51 4.01 3.81 1ueqA19 GLY 66 HA3 -0.00 0.09 0.53 -0.51 4.01 4.12 1ueqA19 ASP 67 H -0.03 0.19 -0.30 -0.55 8.40 7.71 1ueqA19 ASP 67 HA -0.05 0.13 0.64 -0.75 4.63 4.60 1ueqA19 ASP 67 HB2 -0.08 0.01 0.11 -0.04 2.71 2.71 1ueqA19 ASP 67 HB3 -0.08 -0.04 -0.10 -0.04 2.70 2.43 1ueqA19 VAL 68 H -0.08 0.61 0.31 -0.55 8.24 8.53 1ueqA19 VAL 68 HA -0.03 0.22 0.76 -0.75 4.13 4.31 1ueqA19 VAL 68 HB -0.13 -0.04 0.27 -0.04 2.12 2.18 1ueqA19 VAL 68 HG13 -0.15 -0.01 -0.08 -0.04 0.97 0.70 1ueqA19 VAL 68 HG23 -0.14 0.02 0.02 -0.04 0.95 0.81 1ueqA19 ILE 69 H 0.02 0.49 0.15 -0.55 8.25 8.36 1ueqA19 ILE 69 HA 0.02 0.09 0.62 -0.75 4.18 4.16 1ueqA19 ILE 69 HB 0.10 -0.02 -0.01 -0.04 1.89 1.92 1ueqA19 ILE 69 HG12 0.30 -0.00 -0.15 -0.04 1.49 1.60 1ueqA19 ILE 69 HG13 0.11 0.01 -0.15 -0.04 1.21 1.14 1ueqA19 ILE 69 HG23 0.08 -0.00 -0.28 -0.04 0.93 0.69 1ueqA19 ILE 69 HD13 0.13 0.01 -0.32 -0.04 0.88 0.66 1ueqA19 VAL 70 H 0.03 0.62 0.39 -0.55 8.24 8.72 1ueqA19 VAL 70 HA -0.11 0.09 0.78 -0.75 4.13 4.14 1ueqA19 VAL 70 HB 0.22 -0.01 0.06 -0.04 2.12 2.35 1ueqA19 VAL 70 HG13 -0.20 -0.02 -0.05 -0.04 0.97 0.67 1ueqA19 VAL 70 HG23 -0.00 0.02 -0.22 -0.04 0.95 0.71 1ueqA19 TYR 71 H 0.15 0.37 0.31 -0.55 8.29 8.57 1ueqA19 TYR 71 HA 0.00 0.25 0.99 -0.75 4.56 5.05 1ueqA19 TYR 71 HB2 0.03 -0.06 -0.05 -0.04 3.06 2.94 1ueqA19 TYR 71 HB3 0.01 0.02 -0.27 -0.04 2.98 2.70 1ueqA19 TYR 71 HD2 0.06 -0.02 -0.25 -0.04 7.15 6.91 1ueqA19 TYR 71 HE2 0.05 0.03 -0.07 -0.04 6.85 6.82 1ueqA19 ILE 72 H 0.08 0.69 0.22 -0.55 8.25 8.69 1ueqA19 ILE 72 HA 0.01 0.23 0.95 -0.75 4.18 4.62 1ueqA19 ILE 72 HB -0.11 -0.01 0.14 -0.04 1.89 1.87 1ueqA19 ILE 72 HG12 -0.06 0.06 -0.10 -0.04 1.49 1.35 1ueqA19 ILE 72 HG13 -0.05 -0.08 -0.36 -0.04 1.21 0.67 1ueqA19 ILE 72 HG23 -0.24 0.02 -0.10 -0.04 0.93 0.57 1ueqA19 ILE 72 HD13 -0.54 0.00 -0.09 -0.04 0.88 0.22 1ueqA19 ASN 73 H 0.02 0.63 0.04 -0.55 8.53 8.68 1ueqA19 ASN 73 HA 0.02 -0.08 0.43 -0.75 4.76 4.37 1ueqA19 ASN 73 HB2 -0.00 0.04 -0.20 -0.04 2.88 2.67 1ueqA19 ASN 73 HB3 0.01 0.07 0.07 -0.04 2.79 2.89 1ueqA19 ASN 73 HD21 0.03 0.05 0.02 -0.04 7.03 7.09 1ueqA19 ASN 73 HD22 0.04 0.08 0.09 -0.04 7.74 7.91 1ueqA19 GLU 74 H 0.02 0.51 0.44 -0.55 8.60 9.02 1ueqA19 GLU 74 HA -0.01 0.05 0.26 -0.75 4.29 3.84 1ueqA19 GLU 74 HB2 -0.01 -0.01 0.15 -0.04 2.09 2.18 1ueqA19 GLU 74 HB3 -0.01 0.14 0.02 -0.04 1.99 2.10 1ueqA19 GLU 74 HG2 0.00 -0.04 -0.11 -0.04 2.34 2.16 1ueqA19 GLU 74 HG3 0.00 0.00 -0.13 -0.04 2.34 2.18 1ueqA19 VAL 75 H 0.04 0.39 0.15 -0.55 8.24 8.27 1ueqA19 VAL 75 HA 0.03 0.16 0.79 -0.75 4.13 4.35 1ueqA19 VAL 75 HB -0.03 -0.02 0.17 -0.04 2.12 2.20 1ueqA19 VAL 75 HG13 -0.10 0.04 -0.11 -0.04 0.97 0.76 1ueqA19 VAL 75 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.89 1ueqA19 CYS 76 H 0.08 0.22 0.15 -0.55 8.50 8.40 1ueqA19 CYS 76 HA -0.11 0.10 0.78 -0.75 4.58 4.59 1ueqA19 CYS 76 HB2 -0.07 -0.02 0.03 -0.04 2.97 2.87 1ueqA19 CYS 76 HB3 0.19 0.05 0.10 -0.04 2.97 3.27 1ueqA19 VAL 77 H -0.16 0.64 0.33 -0.55 8.24 8.51 1ueqA19 VAL 77 HA -0.16 0.15 0.72 -0.75 4.13 4.09 1ueqA19 VAL 77 HB 0.05 -0.05 0.03 -0.04 2.12 2.11 1ueqA19 VAL 77 HG13 -0.09 0.03 -0.27 -0.04 0.97 0.59 1ueqA19 VAL 77 HG23 -0.02 0.02 -0.32 -0.04 0.95 0.59 1ueqA19 LEU 78 H -0.11 0.13 0.06 -0.55 8.37 7.90 1ueqA19 LEU 78 HA 0.03 0.17 0.38 -0.75 4.35 4.18 1ueqA19 LEU 78 HB2 -0.11 0.02 0.23 -0.04 1.64 1.74 1ueqA19 LEU 78 HB3 -0.18 -0.01 0.19 -0.04 1.64 1.59 1ueqA19 LEU 78 HG 0.04 0.04 -0.24 -0.04 1.64 1.43 1ueqA19 LEU 78 HD13 0.03 -0.01 0.05 -0.04 0.93 0.96 1ueqA19 LEU 78 HD23 -0.14 -0.06 -0.04 -0.04 0.89 0.61 1ueqA19 GLY 79 H 0.07 0.02 -0.71 -0.55 8.43 7.26 1ueqA19 GLY 79 HA2 -0.07 0.32 -0.13 -0.51 4.01 3.62 1ueqA19 GLY 79 HA3 0.01 -0.00 0.26 -0.51 4.01 3.77 1ueqA19 HIS 80 H 0.08 0.61 -0.06 -0.55 8.41 8.49 1ueqA19 HIS 80 HA -0.04 0.13 0.83 -0.75 4.63 4.80 1ueqA19 HIS 80 HB2 -0.02 -0.08 -0.01 -0.04 3.26 3.11 1ueqA19 HIS 80 HB3 -0.00 0.03 -0.03 -0.04 3.20 3.15 1ueqA19 HIS 80 HD2 -0.03 0.11 0.09 -0.04 6.97 7.10 1ueqA19 HIS 80 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.68 1ueqA19 THR 81 H -0.32 0.13 0.10 -0.55 8.28 7.64 1ueqA19 THR 81 HA -0.02 0.18 0.16 -0.75 4.39 3.95 1ueqA19 THR 81 HB -0.11 -0.02 -0.19 -0.04 4.32 3.97 1ueqA19 THR 81 HG23 -0.26 -0.04 0.05 -0.04 1.22 0.92 1ueqA19 HIS 82 H 0.10 0.23 0.07 -0.55 8.41 8.27 1ueqA19 HIS 82 HA 0.04 0.06 0.39 -0.75 4.63 4.37 1ueqA19 HIS 82 HB2 0.03 -0.00 0.04 -0.04 3.26 3.29 1ueqA19 HIS 82 HB3 0.02 0.06 0.03 -0.04 3.20 3.26 1ueqA19 HIS 82 HD2 0.12 -0.00 -0.11 -0.04 6.97 6.93 1ueqA19 HIS 82 HE1 0.05 0.15 -0.10 -0.04 7.75 7.81 1ueqA19 ALA 83 H 0.01 0.15 -0.19 -0.55 8.40 7.82 1ueqA19 ALA 83 HA -0.07 0.09 0.23 -0.75 4.34 3.83 1ueqA19 ALA 83 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 1ueqA19 ASP 84 H -0.10 0.25 -0.53 -0.55 8.40 7.47 1ueqA19 ASP 84 HA -0.05 0.13 0.60 -0.75 4.63 4.56 1ueqA19 ASP 84 HB2 -0.34 -0.05 0.10 -0.04 2.71 2.37 1ueqA19 ASP 84 HB3 -0.12 0.05 0.00 -0.04 2.70 2.60 1ueqA19 VAL 85 H 0.01 0.39 0.00 -0.55 8.24 8.09 1ueqA19 VAL 85 HA -0.07 0.04 0.42 -0.75 4.13 3.77 1ueqA19 VAL 85 HB 0.17 0.03 0.05 -0.04 2.12 2.34 1ueqA19 VAL 85 HG13 0.09 -0.00 -0.14 -0.04 0.97 0.88 1ueqA19 VAL 85 HG23 0.07 0.01 -0.07 -0.04 0.95 0.92 1ueqA19 VAL 86 H -0.12 0.73 -0.21 -0.55 8.24 8.09 1ueqA19 VAL 86 HA 0.12 0.01 0.44 -0.75 4.13 3.95 1ueqA19 VAL 86 HB -0.15 0.10 0.01 -0.04 2.12 2.04 1ueqA19 VAL 86 HG13 -0.05 -0.00 -0.09 -0.04 0.97 0.78 1ueqA19 VAL 86 HG23 -0.69 -0.03 -0.08 -0.04 0.95 0.11 1ueqA19 LYS 87 H -0.03 0.25 -0.37 -0.55 8.42 7.72 1ueqA19 LYS 87 HA 0.02 0.02 0.45 -0.75 4.32 4.06 1ueqA19 LYS 87 HB2 -0.00 -0.04 0.10 -0.04 1.87 1.89 1ueqA19 LYS 87 HB3 -0.02 0.15 0.23 -0.04 1.79 2.12 1ueqA19 LYS 87 HG2 -0.00 -0.08 0.05 -0.04 1.46 1.38 1ueqA19 LYS 87 HG3 0.00 0.18 0.06 -0.04 1.46 1.65 1ueqA19 LYS 87 HD2 0.01 0.02 -0.28 -0.04 1.69 1.40 1ueqA19 LYS 87 HD3 0.01 -0.02 -0.12 -0.04 1.68 1.51 1ueqA19 LYS 87 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1ueqA19 LYS 87 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1ueqA19 LEU 88 H -0.02 0.48 -0.25 -0.55 8.37 8.03 1ueqA19 LEU 88 HA -0.00 0.05 0.38 -0.75 4.35 4.02 1ueqA19 LEU 88 HB2 -0.20 0.07 0.17 -0.04 1.64 1.64 1ueqA19 LEU 88 HB3 -0.16 -0.03 -0.02 -0.04 1.64 1.39 1ueqA19 LEU 88 HG 0.00 0.07 -0.04 -0.04 1.64 1.63 1ueqA19 LEU 88 HD13 -0.01 -0.04 -0.14 -0.04 0.93 0.70 1ueqA19 LEU 88 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 1ueqA19 PHE 89 H 0.06 0.54 -0.13 -0.55 8.34 8.26 1ueqA19 PHE 89 HA 0.18 0.02 0.26 -0.75 4.62 4.33 1ueqA19 PHE 89 HB2 0.04 0.07 0.13 -0.04 3.15 3.35 1ueqA19 PHE 89 HB3 0.19 -0.05 -0.02 -0.04 3.06 3.13 1ueqA19 PHE 89 HD2 -0.02 0.02 -0.13 -0.04 7.28 7.10 1ueqA19 PHE 89 HE2 -0.04 -0.04 -0.13 -0.04 7.38 7.13 1ueqA19 PHE 89 HZ 0.20 -0.05 -0.13 -0.04 7.32 7.31 1ueqA19 GLN 90 H 0.16 0.58 -0.11 -0.55 8.47 8.56 1ueqA19 GLN 90 HA 0.06 0.04 0.49 -0.75 4.36 4.20 1ueqA19 GLN 90 HB2 0.04 0.05 0.14 -0.04 2.15 2.35 1ueqA19 GLN 90 HB3 0.03 -0.05 0.04 -0.04 2.02 2.00 1ueqA19 GLN 90 HG2 0.05 -0.05 0.05 -0.04 2.40 2.41 1ueqA19 GLN 90 HG3 0.02 -0.06 -0.05 -0.04 2.39 2.26 1ueqA19 GLN 90 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 1ueqA19 GLN 90 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.63 1ueqA19 SER 91 H 0.07 0.48 -0.37 -0.55 8.46 8.10 1ueqA19 SER 91 HA 0.04 -0.02 0.42 -0.75 4.49 4.17 1ueqA19 SER 91 HB2 0.03 -0.02 0.11 -0.04 3.95 4.03 1ueqA19 SER 91 HB3 0.04 0.11 0.17 -0.04 3.93 4.20 1ueqA19 VAL 92 H 0.10 0.40 -0.91 -0.55 8.24 7.28 1ueqA19 VAL 92 HA 0.09 0.09 0.71 -0.75 4.13 4.27 1ueqA19 VAL 92 HB 0.22 0.03 0.12 -0.04 2.12 2.45 1ueqA19 VAL 92 HG13 0.24 -0.01 -0.17 -0.04 0.97 0.98 1ueqA19 VAL 92 HG23 0.30 -0.01 -0.13 -0.04 0.95 1.08 1ueqA19 PRO 93 HA -0.01 0.05 0.55 -0.51 4.44 4.52 1ueqA19 PRO 93 HB2 0.01 0.10 -0.06 -0.04 2.28 2.29 1ueqA19 PRO 93 HB3 0.00 -0.04 0.12 -0.04 2.02 2.06 1ueqA19 PRO 93 HG2 0.02 -0.00 0.03 -0.04 2.03 2.04 1ueqA19 PRO 93 HG3 0.01 0.01 0.02 -0.04 2.03 2.04 1ueqA19 PRO 93 HD2 0.04 0.06 0.12 -0.04 3.68 3.87 1ueqA19 PRO 93 HD3 0.04 0.19 -0.24 -0.04 3.65 3.59 1ueqA19 ILE 94 H -0.03 0.05 0.14 -0.55 8.25 7.87 1ueqA19 ILE 94 HA -0.07 0.10 0.54 -0.75 4.18 4.00 1ueqA19 ILE 94 HB -0.02 -0.06 0.04 -0.04 1.89 1.81 1ueqA19 ILE 94 HG12 -0.05 -0.01 0.08 -0.04 1.49 1.47 1ueqA19 ILE 94 HG13 -0.06 0.11 0.06 -0.04 1.21 1.28 1ueqA19 ILE 94 HG23 -0.04 -0.03 -0.08 -0.04 0.93 0.73 1ueqA19 ILE 94 HD13 -0.03 -0.03 0.08 -0.04 0.88 0.85 1ueqA19 GLY 95 H -0.03 0.52 0.21 -0.55 8.43 8.58 1ueqA19 GLY 95 HA2 0.00 -0.00 0.34 -0.51 4.01 3.84 1ueqA19 GLY 95 HA3 0.00 0.03 0.41 -0.51 4.01 3.94 1ueqA19 GLN 96 H 0.01 0.25 -0.47 -0.55 8.47 7.72 1ueqA19 GLN 96 HA 0.05 0.08 0.72 -0.75 4.36 4.46 1ueqA19 GLN 96 HB2 0.06 0.16 -0.08 -0.04 2.15 2.26 1ueqA19 GLN 96 HB3 0.09 0.02 0.05 -0.04 2.02 2.13 1ueqA19 GLN 96 HG2 0.03 0.05 -0.24 -0.04 2.40 2.19 1ueqA19 GLN 96 HG3 0.04 0.01 -0.02 -0.04 2.39 2.38 1ueqA19 GLN 96 HE21 0.06 0.06 0.05 -0.04 6.97 7.10 1ueqA19 GLN 96 HE22 0.04 -0.06 0.04 -0.04 7.69 7.67 1ueqA19 SER 97 H 0.09 0.24 0.20 -0.55 8.46 8.45 1ueqA19 SER 97 HA 0.25 0.23 0.80 -0.75 4.49 5.01 1ueqA19 SER 97 HB2 0.12 -0.03 -0.13 -0.04 3.95 3.87 1ueqA19 SER 97 HB3 0.11 -0.03 -0.21 -0.04 3.93 3.76 1ueqA19 VAL 98 H 0.19 0.49 0.26 -0.55 8.24 8.62 1ueqA19 VAL 98 HA 0.08 0.09 0.56 -0.75 4.13 4.10 1ueqA19 VAL 98 HB 0.03 -0.02 0.06 -0.04 2.12 2.15 1ueqA19 VAL 98 HG13 0.16 0.03 -0.19 -0.04 0.97 0.93 1ueqA19 VAL 98 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.79 1ueqA19 ASN 99 H 0.03 0.13 0.20 -0.55 8.53 8.35 1ueqA19 ASN 99 HA 0.03 0.24 0.84 -0.75 4.76 5.12 1ueqA19 ASN 99 HB2 0.02 0.04 0.07 -0.04 2.88 2.97 1ueqA19 ASN 99 HB3 0.02 -0.05 0.06 -0.04 2.79 2.77 1ueqA19 ASN 99 HD21 0.02 -0.02 -0.27 -0.04 7.03 6.72 1ueqA19 ASN 99 HD22 0.02 -0.01 -0.32 -0.04 7.74 7.39 1ueqA19 LEU 100 H 0.02 0.61 0.29 -0.55 8.37 8.75 1ueqA19 LEU 100 HA 0.05 0.19 0.92 -0.75 4.35 4.76 1ueqA19 LEU 100 HB2 -0.02 -0.04 0.13 -0.04 1.64 1.67 1ueqA19 LEU 100 HB3 0.03 0.01 -0.04 -0.04 1.64 1.59 1ueqA19 LEU 100 HG 0.03 0.02 -0.60 -0.04 1.64 1.05 1ueqA19 LEU 100 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.81 1ueqA19 LEU 100 HD23 0.18 0.01 -0.03 -0.04 0.89 1.00 1ueqA19 VAL 101 H 0.12 0.57 0.29 -0.55 8.24 8.66 1ueqA19 VAL 101 HA 0.09 0.25 1.03 -0.75 4.13 4.75 1ueqA19 VAL 101 HB 0.38 -0.23 0.23 -0.04 2.12 2.46 1ueqA19 VAL 101 HG13 0.39 0.03 -0.07 -0.04 0.97 1.28 1ueqA19 VAL 101 HG23 0.08 0.00 -0.08 -0.04 0.95 0.91 1ueqA19 LEU 102 H 0.02 0.72 0.39 -0.55 8.37 8.95 1ueqA19 LEU 102 HA -0.05 0.33 1.04 -0.75 4.35 4.91 1ueqA19 LEU 102 HB2 -0.09 -0.02 -0.09 -0.04 1.64 1.40 1ueqA19 LEU 102 HB3 -0.09 -0.03 -0.12 -0.04 1.64 1.36 1ueqA19 LEU 102 HG -0.08 0.00 -0.23 -0.04 1.64 1.29 1ueqA19 LEU 102 HD13 -0.16 -0.01 -0.17 -0.04 0.93 0.55 1ueqA19 LEU 102 HD23 -0.03 0.03 -0.40 -0.04 0.89 0.44 1ueqA19 CYS 103 H -0.20 0.54 0.29 -0.55 8.50 8.59 1ueqA19 CYS 103 HA -0.66 0.21 0.84 -0.75 4.58 4.22 1ueqA19 CYS 103 HB2 -1.09 -0.01 -0.04 -0.04 2.97 1.78 1ueqA19 CYS 103 HB3 -0.31 -0.04 0.11 -0.04 2.97 2.70 1ueqA19 ARG 104 H -0.20 0.78 0.28 -0.55 8.46 8.77 1ueqA19 ARG 104 HA -0.07 0.05 0.75 -0.75 4.34 4.33 1ueqA19 ARG 104 HB2 -0.07 0.01 0.09 -0.04 1.90 1.88 1ueqA19 ARG 104 HB3 -0.06 -0.06 0.11 -0.04 1.80 1.74 1ueqA19 ARG 104 HG2 -0.04 0.02 -0.10 -0.04 1.67 1.51 1ueqA19 ARG 104 HG3 -0.04 -0.01 0.04 -0.04 1.67 1.62 1ueqA19 ARG 104 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.11 1ueqA19 ARG 104 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.11 1ueqA19 GLY 105 H -0.03 0.25 0.11 -0.55 8.43 8.21 1ueqA19 GLY 105 HA2 -0.06 -0.02 0.24 -0.51 4.01 3.66 1ueqA19 GLY 105 HA3 -0.10 0.19 0.75 -0.51 4.01 4.35 1ueqA19 TYR 106 H 0.10 0.07 -0.04 -0.55 8.29 7.88 1ueqA19 TYR 106 HA -0.08 0.11 0.77 -0.75 4.56 4.61 1ueqA19 TYR 106 HB2 -0.10 -0.03 0.12 -0.04 3.06 3.00 1ueqA19 TYR 106 HB3 -0.09 0.16 0.03 -0.04 2.98 3.05 1ueqA19 TYR 106 HD2 -0.14 0.03 -0.01 -0.04 7.15 6.99 1ueqA19 TYR 106 HE2 -0.19 -0.06 0.00 -0.04 6.85 6.56 1ueqA19 PRO 107 HA 0.01 0.06 0.60 -0.51 4.44 4.60 1ueqA19 PRO 107 HB2 0.01 0.09 0.04 -0.04 2.28 2.38 1ueqA19 PRO 107 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 1ueqA19 PRO 107 HG2 0.04 0.07 -0.00 -0.04 2.03 2.10 1ueqA19 PRO 107 HG3 -0.01 0.01 0.07 -0.04 2.03 2.05 1ueqA19 PRO 107 HD2 0.07 0.04 0.23 -0.04 3.68 3.97 1ueqA19 PRO 107 HD3 -0.06 0.21 0.22 -0.04 3.65 3.97 1ueqA19 LEU 108 H 0.00 0.04 0.10 -0.55 8.37 7.96 1ueqA19 LEU 108 HA 0.03 0.10 0.44 -0.75 4.35 4.16 1ueqA19 LEU 108 HB2 -0.02 -0.05 0.06 -0.04 1.64 1.60 1ueqA19 LEU 108 HB3 0.00 0.06 0.03 -0.04 1.64 1.69 1ueqA19 LEU 108 HG 0.00 -0.01 0.00 -0.04 1.64 1.59 1ueqA19 LEU 108 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.86 1ueqA19 LEU 108 HD23 0.02 0.00 0.09 -0.04 0.89 0.96 1ueqA19 PRO 109 HA 0.07 0.14 0.40 -0.51 4.44 4.54 1ueqA19 PRO 109 HB2 0.09 0.02 -0.07 -0.04 2.28 2.27 1ueqA19 PRO 109 HB3 0.06 0.02 0.01 -0.04 2.02 2.07 1ueqA19 PRO 109 HG2 0.11 0.02 0.06 -0.04 2.03 2.19 1ueqA19 PRO 109 HG3 0.05 -0.01 -0.01 -0.04 2.03 2.02 1ueqA19 PRO 109 HD2 0.06 0.12 0.21 -0.04 3.68 4.03 1ueqA19 PRO 109 HD3 0.04 0.16 0.15 -0.04 3.65 3.96 1ueqA19 PHE 110 H 0.13 0.17 -0.02 -0.55 8.34 8.08 1ueqA19 PHE 110 HA 0.01 0.17 0.78 -0.75 4.62 4.83 1ueqA19 PHE 110 HB2 0.01 0.03 -0.06 -0.04 3.15 3.08 1ueqA19 PHE 110 HB3 0.01 -0.03 0.05 -0.04 3.06 3.05 1ueqA19 PHE 110 HD2 0.01 0.00 -0.03 -0.04 7.28 7.22 1ueqA19 PHE 110 HE2 0.01 0.02 -0.05 -0.04 7.38 7.32 1ueqA19 PHE 110 HZ 0.01 0.01 -0.06 -0.04 7.32 7.23 1ueqA19 ASP 111 H -0.12 0.25 0.01 -0.55 8.40 7.99 1ueqA19 ASP 111 HA -0.29 0.14 0.65 -0.75 4.63 4.38 1ueqA19 ASP 111 HB2 -0.11 0.20 0.07 -0.04 2.71 2.82 1ueqA19 ASP 111 HB3 -0.13 -0.11 -0.02 -0.04 2.70 2.39 1ueqA19 PRO 112 HA -0.56 0.13 0.42 -0.51 4.44 3.92 1ueqA19 PRO 112 HB2 -0.10 0.04 -0.01 -0.04 2.28 2.16 1ueqA19 PRO 112 HB3 -0.23 0.03 0.04 -0.04 2.02 1.81 1ueqA19 PRO 112 HG2 -0.15 0.01 0.04 -0.04 2.03 1.88 1ueqA19 PRO 112 HG3 -0.14 0.07 0.05 -0.04 2.03 1.97 1ueqA19 PRO 112 HD2 -0.27 0.07 0.25 -0.04 3.68 3.69 1ueqA19 PRO 112 HD3 -0.50 0.32 0.05 -0.04 3.65 3.47 1ueqA19 GLU 113 H -0.19 0.09 -0.25 -0.55 8.60 7.70 1ueqA19 GLU 113 HA -0.06 0.10 0.45 -0.75 4.29 4.02 1ueqA19 GLU 113 HB2 -0.05 0.03 0.04 -0.04 2.09 2.06 1ueqA19 GLU 113 HB3 -0.07 -0.01 0.05 -0.04 1.99 1.93 1ueqA19 GLU 113 HG2 -0.12 -0.08 0.00 -0.04 2.34 2.10 1ueqA19 GLU 113 HG3 -0.07 0.07 -0.17 -0.04 2.34 2.13 1ueqA19 ASP 114 H -0.12 0.15 -0.59 -0.55 8.40 7.29 1ueqA19 ASP 114 HA -0.01 0.12 0.55 -0.75 4.63 4.53 1ueqA19 ASP 114 HB2 -0.04 -0.08 -0.26 -0.04 2.71 2.30 1ueqA19 ASP 114 HB3 -0.02 0.01 0.08 -0.04 2.70 2.72 1ueqA19 PRO 115 HA 0.15 0.16 0.44 -0.51 4.44 4.68 1ueqA19 PRO 115 HB2 0.21 -0.01 0.01 -0.04 2.28 2.45 1ueqA19 PRO 115 HB3 0.27 0.07 0.08 -0.04 2.02 2.40 1ueqA19 PRO 115 HG2 0.07 -0.06 0.01 -0.04 2.03 2.01 1ueqA19 PRO 115 HG3 0.09 0.07 0.02 -0.04 2.03 2.18 1ueqA19 PRO 115 HD2 0.02 0.06 0.04 -0.04 3.68 3.76 1ueqA19 PRO 115 HD3 -0.00 0.26 -0.25 -0.04 3.65 3.62 1ueqA19 ALA 116 H 0.04 0.05 -0.26 -0.55 8.40 7.69 1ueqA19 ALA 116 HA 0.04 0.10 0.36 -0.75 4.34 4.09 1ueqA19 ALA 116 HB3 0.04 0.02 0.05 -0.04 1.41 1.47 1ueqA19 ASN 117 H 0.03 0.04 0.09 -0.55 8.53 8.14 1ueqA19 ASN 117 HA 0.02 0.01 0.31 -0.75 4.76 4.35 1ueqA19 ASN 117 HB2 0.01 0.11 0.20 -0.04 2.88 3.16 1ueqA19 ASN 117 HB3 0.01 -0.06 0.02 -0.04 2.79 2.72 1ueqA19 ASN 117 HD21 0.01 -0.07 -0.15 -0.04 7.03 6.77 1ueqA19 ASN 117 HD22 0.01 0.03 -0.15 -0.04 7.74 7.58 1ueqA19 SER 118 H 0.01 0.38 0.22 -0.55 8.46 8.52 1ueqA19 SER 118 HA 0.01 0.12 0.18 -0.75 4.49 4.04 1ueqA19 SER 118 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 1ueqA19 SER 118 HB3 0.01 0.04 -0.03 -0.04 3.93 3.90 1ueqA19 GLY 119 H 0.01 0.11 0.08 -0.55 8.43 8.09 1ueqA19 GLY 119 HA2 0.00 0.09 0.68 -0.51 4.01 4.27 1ueqA19 GLY 119 HA3 0.00 -0.00 0.38 -0.51 4.01 3.88 1ueqA19 PRO 120 HA 0.00 0.12 0.62 -0.51 4.44 4.67 1ueqA19 PRO 120 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 1ueqA19 PRO 120 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1ueqA19 PRO 120 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 1ueqA19 PRO 120 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1ueqA19 PRO 120 HD2 0.00 -0.03 0.24 -0.04 3.68 3.85 1ueqA19 PRO 120 HD3 0.00 0.12 0.17 -0.04 3.65 3.90 1ueqA19 SER 121 H 0.00 0.40 0.24 -0.55 8.46 8.57 1ueqA19 SER 121 HA 0.00 0.04 0.22 -0.75 4.49 4.00 1ueqA19 SER 121 HB2 0.00 0.02 -0.10 -0.04 3.95 3.83 1ueqA19 SER 121 HB3 0.01 -0.03 0.16 -0.04 3.93 4.01 1ueqA19 SER 122 H 0.00 0.17 0.15 -0.55 8.46 8.25 1ueqA19 SER 122 HA 0.00 0.18 0.86 -0.75 4.49 4.77 1ueqA19 SER 122 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 1ueqA19 SER 122 HB3 0.00 0.02 0.07 -0.04 3.93 3.99 1ueqA19 GLY 123 H 0.00 0.44 0.05 -0.55 8.43 8.37 1ueqA19 GLY 123 HA2 0.00 0.06 0.20 -0.51 4.01 3.76 1ueqA19 GLY 123 HA3 0.00 0.17 0.26 -0.51 4.01 3.93