============================================================================= 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 28 1.000 2.488 3.522 -3.746 -99.200 -91.000 TYR 29 0.840 1.367 9.676 -4.746 -99.200 -91.000 HIS 34 0.900 12.887 9.069 -7.702 -99.200 -91.000 PHE 40 1.000 3.794 -5.193 -7.073 -99.200 -91.000 TYR 41 0.840 -1.831 1.469 -9.840 -99.200 -91.000 PHE 65 1.000 -10.206 -2.636 7.437 -99.200 -91.000 HIS 67 0.900 -17.218 -2.248 -2.184 -99.200 -91.000 TYR 76 0.840 -10.484 -3.951 -1.819 -99.200 -91.000 PHE 93 1.000 -3.705 6.204 2.956 -99.200 -91.000 HIS 97 0.900 -5.279 13.601 5.050 -99.200 -91.000 PHE 115 1.000 11.195 -8.709 -1.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x52A12 GLY 1 HA2 0.00 -0.04 0.20 -0.51 4.01 3.66 1x52A12 GLY 1 HA3 0.00 -0.06 0.20 -0.51 4.01 3.65 1x52A12 SER 2 H 0.03 0.27 0.16 -0.55 8.46 8.38 1x52A12 SER 2 HA 0.03 0.07 0.53 -0.75 4.49 4.35 1x52A12 SER 2 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 1x52A12 SER 2 HB3 0.02 0.10 0.02 -0.04 3.93 4.02 1x52A12 SER 3 H 0.03 0.20 0.17 -0.55 8.46 8.31 1x52A12 SER 3 HA 0.17 0.18 0.75 -0.75 4.49 4.83 1x52A12 SER 3 HB2 0.05 -0.04 -0.06 -0.04 3.95 3.86 1x52A12 SER 3 HB3 0.10 0.10 0.11 -0.04 3.93 4.19 1x52A12 GLY 4 H -0.08 0.33 0.19 -0.55 8.43 8.32 1x52A12 GLY 4 HA2 -0.04 0.11 0.46 -0.51 4.01 4.02 1x52A12 GLY 4 HA3 -0.09 0.06 0.35 -0.51 4.01 3.82 1x52A12 SER 5 H -0.07 0.13 0.09 -0.55 8.46 8.06 1x52A12 SER 5 HA -0.07 0.01 0.32 -0.75 4.49 3.99 1x52A12 SER 5 HB2 -0.13 0.07 -0.17 -0.04 3.95 3.68 1x52A12 SER 5 HB3 -0.13 -0.02 0.03 -0.04 3.93 3.76 1x52A12 SER 6 H -0.03 0.24 0.04 -0.55 8.46 8.17 1x52A12 SER 6 HA -0.02 0.07 0.36 -0.75 4.49 4.15 1x52A12 SER 6 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 1x52A12 SER 6 HB3 0.01 0.17 0.06 -0.04 3.93 4.12 1x52A12 GLY 7 H -0.01 0.12 0.11 -0.55 8.43 8.10 1x52A12 GLY 7 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 1x52A12 GLY 7 HA3 -0.01 0.12 0.70 -0.51 4.01 4.31 1x52A12 THR 8 H -0.02 -0.04 -0.12 -0.55 8.28 7.55 1x52A12 THR 8 HA -0.04 0.18 0.44 -0.75 4.39 4.22 1x52A12 THR 8 HB -0.08 -0.07 0.07 -0.04 4.32 4.21 1x52A12 THR 8 HG23 -0.08 0.01 -0.29 -0.04 1.22 0.82 1x52A12 VAL 9 H -0.03 0.08 0.03 -0.55 8.24 7.77 1x52A12 VAL 9 HA -0.01 0.03 0.28 -0.75 4.13 3.68 1x52A12 VAL 9 HB 0.01 -0.02 0.03 -0.04 2.12 2.09 1x52A12 VAL 9 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 1x52A12 VAL 9 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 1x52A12 ALA 10 H -0.01 0.09 0.10 -0.55 8.40 8.04 1x52A12 ALA 10 HA 0.00 0.16 0.53 -0.75 4.34 4.28 1x52A12 ALA 10 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 1x52A12 SER 11 H 0.01 0.52 0.21 -0.55 8.46 8.65 1x52A12 SER 11 HA 0.02 0.13 0.55 -0.75 4.49 4.43 1x52A12 SER 11 HB2 0.04 -0.07 -0.07 -0.04 3.95 3.81 1x52A12 SER 11 HB3 0.03 0.02 -0.05 -0.04 3.93 3.89 1x52A12 ARG 12 H 0.03 0.02 0.01 -0.55 8.46 7.96 1x52A12 ARG 12 HA 0.02 0.15 0.42 -0.75 4.34 4.18 1x52A12 ARG 12 HB2 0.01 -0.04 0.04 -0.04 1.90 1.88 1x52A12 ARG 12 HB3 0.01 0.03 -0.02 -0.04 1.80 1.78 1x52A12 ARG 12 HG2 0.01 0.02 0.14 -0.04 1.67 1.80 1x52A12 ARG 12 HG3 0.01 0.08 -0.08 -0.04 1.67 1.64 1x52A12 ARG 12 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 1x52A12 ARG 12 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1x52A12 LEU 13 H 0.01 0.32 0.21 -0.55 8.37 8.36 1x52A12 LEU 13 HA 0.00 -0.04 0.38 -0.75 4.35 3.93 1x52A12 LEU 13 HB2 -0.02 -0.03 0.19 -0.04 1.64 1.75 1x52A12 LEU 13 HB3 -0.00 0.21 0.10 -0.04 1.64 1.90 1x52A12 LEU 13 HG -0.01 0.06 -0.05 -0.04 1.64 1.60 1x52A12 LEU 13 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 1x52A12 LEU 13 HD23 -0.01 -0.00 -0.30 -0.04 0.89 0.54 1x52A12 SER 14 H -0.03 0.01 0.18 -0.55 8.46 8.08 1x52A12 SER 14 HA -0.01 0.25 0.77 -0.75 4.49 4.74 1x52A12 SER 14 HB2 -0.01 -0.09 -0.02 -0.04 3.95 3.79 1x52A12 SER 14 HB3 0.00 0.06 0.11 -0.04 3.93 4.06 1x52A12 ASP 15 H -0.05 0.18 0.27 -0.55 8.40 8.26 1x52A12 ASP 15 HA -0.04 0.23 0.43 -0.75 4.63 4.50 1x52A12 ASP 15 HB2 -0.07 0.29 0.12 -0.04 2.71 3.01 1x52A12 ASP 15 HB3 -0.12 -0.12 -0.07 -0.04 2.70 2.36 1x52A12 THR 16 H -0.05 0.18 0.17 -0.55 8.28 8.03 1x52A12 THR 16 HA -0.04 0.19 0.69 -0.75 4.39 4.49 1x52A12 THR 16 HB -0.04 -0.06 0.19 -0.04 4.32 4.38 1x52A12 THR 16 HG23 -0.03 0.04 -0.08 -0.04 1.22 1.11 1x52A12 LYS 17 H -0.07 0.06 0.07 -0.55 8.42 7.92 1x52A12 LYS 17 HA -0.07 0.19 0.34 -0.75 4.32 4.03 1x52A12 LYS 17 HB2 -0.06 0.06 0.16 -0.04 1.87 1.99 1x52A12 LYS 17 HB3 -0.09 -0.08 0.17 -0.04 1.79 1.76 1x52A12 LYS 17 HG2 -0.06 0.07 0.07 -0.04 1.46 1.50 1x52A12 LYS 17 HG3 -0.05 0.06 0.04 -0.04 1.46 1.47 1x52A12 LYS 17 HD2 -0.10 -0.07 -0.06 -0.04 1.69 1.42 1x52A12 LYS 17 HD3 -0.12 -0.05 -0.21 -0.04 1.68 1.26 1x52A12 LYS 17 HE2 -0.06 0.04 0.02 -0.04 2.99 2.94 1x52A12 LYS 17 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.88 1x52A12 ALA 18 H -0.14 0.05 -0.09 -0.55 8.40 7.67 1x52A12 ALA 18 HA -0.29 0.07 0.29 -0.75 4.34 3.66 1x52A12 ALA 18 HB3 -0.37 0.01 0.02 -0.04 1.41 1.02 1x52A12 ALA 19 H -0.11 0.16 -0.52 -0.55 8.40 7.39 1x52A12 ALA 19 HA -0.06 -0.01 0.39 -0.75 4.34 3.91 1x52A12 ALA 19 HB3 -0.04 0.03 0.20 -0.04 1.41 1.56 1x52A12 GLY 20 H -0.09 0.42 -0.29 -0.55 8.43 7.93 1x52A12 GLY 20 HA2 -0.03 0.10 0.60 -0.51 4.01 4.17 1x52A12 GLY 20 HA3 -0.05 0.11 0.35 -0.51 4.01 3.91 1x52A12 GLU 21 H -0.16 0.31 -0.05 -0.55 8.60 8.15 1x52A12 GLU 21 HA -0.10 0.10 0.41 -0.75 4.29 3.94 1x52A12 GLU 21 HB2 -0.47 0.07 0.15 -0.04 2.09 1.80 1x52A12 GLU 21 HB3 -1.35 -0.08 -0.07 -0.04 1.99 0.45 1x52A12 GLU 21 HG2 -0.64 -0.07 -0.14 -0.04 2.34 1.45 1x52A12 GLU 21 HG3 -0.21 0.00 -0.17 -0.04 2.34 1.93 1x52A12 VAL 22 H -0.14 0.52 -0.08 -0.55 8.24 8.00 1x52A12 VAL 22 HA 0.02 -0.02 0.39 -0.75 4.13 3.75 1x52A12 VAL 22 HB -0.01 0.08 0.13 -0.04 2.12 2.29 1x52A12 VAL 22 HG13 0.06 0.02 -0.16 -0.04 0.97 0.84 1x52A12 VAL 22 HG23 0.07 -0.01 -0.06 -0.04 0.95 0.92 1x52A12 LYS 23 H -0.01 0.60 -0.17 -0.55 8.42 8.29 1x52A12 LYS 23 HA 0.05 0.01 0.31 -0.75 4.32 3.93 1x52A12 LYS 23 HB2 0.01 0.16 0.22 -0.04 1.87 2.22 1x52A12 LYS 23 HB3 0.02 0.06 0.11 -0.04 1.79 1.93 1x52A12 LYS 23 HG2 0.03 -0.04 0.07 -0.04 1.46 1.49 1x52A12 LYS 23 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 1x52A12 LYS 23 HD2 0.04 -0.03 -0.07 -0.04 1.69 1.59 1x52A12 LYS 23 HD3 0.03 0.00 0.00 -0.04 1.68 1.67 1x52A12 LYS 23 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1x52A12 LYS 23 HE3 0.02 0.02 -0.06 -0.04 2.99 2.93 1x52A12 ALA 24 H 0.04 0.45 -0.33 -0.55 8.40 8.01 1x52A12 ALA 24 HA 0.08 0.05 0.46 -0.75 4.34 4.18 1x52A12 ALA 24 HB3 0.10 0.03 0.02 -0.04 1.41 1.51 1x52A12 LEU 25 H 0.14 0.66 -0.05 -0.55 8.37 8.57 1x52A12 LEU 25 HA 0.03 -0.01 0.28 -0.75 4.35 3.90 1x52A12 LEU 25 HB2 0.29 -0.00 0.06 -0.04 1.64 1.95 1x52A12 LEU 25 HB3 0.14 0.09 0.12 -0.04 1.64 1.95 1x52A12 LEU 25 HG -0.21 -0.00 -0.12 -0.04 1.64 1.27 1x52A12 LEU 25 HD13 -0.16 0.00 -0.08 -0.04 0.93 0.65 1x52A12 LEU 25 HD23 0.23 -0.03 -0.09 -0.04 0.89 0.96 1x52A12 ASP 26 H 0.13 0.71 -0.21 -0.55 8.40 8.48 1x52A12 ASP 26 HA 0.22 -0.03 0.37 -0.75 4.63 4.44 1x52A12 ASP 26 HB2 0.10 0.11 0.06 -0.04 2.71 2.94 1x52A12 ASP 26 HB3 0.09 0.12 0.08 -0.04 2.70 2.94 1x52A12 ASP 27 H 0.12 0.55 -0.13 -0.55 8.40 8.40 1x52A12 ASP 27 HA 0.08 0.02 0.34 -0.75 4.63 4.32 1x52A12 ASP 27 HB2 0.07 0.10 0.16 -0.04 2.71 3.00 1x52A12 ASP 27 HB3 0.09 0.05 0.14 -0.04 2.70 2.94 1x52A12 PHE 28 H 0.22 0.56 -0.17 -0.55 8.34 8.40 1x52A12 PHE 28 HA 0.02 0.06 0.41 -0.75 4.62 4.36 1x52A12 PHE 28 HB2 -0.02 0.01 -0.02 -0.04 3.15 3.07 1x52A12 PHE 28 HB3 -0.09 0.04 0.11 -0.04 3.06 3.09 1x52A12 PHE 28 HD2 -0.20 0.02 -0.29 -0.04 7.28 6.77 1x52A12 PHE 28 HE2 -0.04 0.08 -0.12 -0.04 7.38 7.26 1x52A12 PHE 28 HZ 0.05 0.05 -0.33 -0.04 7.32 7.04 1x52A12 TYR 29 H 0.30 0.75 -0.01 -0.55 8.29 8.77 1x52A12 TYR 29 HA -0.03 -0.02 0.32 -0.75 4.56 4.08 1x52A12 TYR 29 HB2 0.09 0.13 0.15 -0.04 3.06 3.39 1x52A12 TYR 29 HB3 0.03 -0.02 -0.09 -0.04 2.98 2.86 1x52A12 TYR 29 HD2 0.09 0.01 -0.07 -0.04 7.15 7.13 1x52A12 TYR 29 HE2 0.05 -0.04 -0.08 -0.04 6.85 6.74 1x52A12 LYS 30 H 0.15 0.50 -0.28 -0.55 8.42 8.24 1x52A12 LYS 30 HA 0.08 0.01 0.52 -0.75 4.32 4.17 1x52A12 LYS 30 HB2 0.10 0.15 0.19 -0.04 1.87 2.26 1x52A12 LYS 30 HB3 0.09 0.08 0.10 -0.04 1.79 2.02 1x52A12 LYS 30 HG2 0.28 -0.05 0.05 -0.04 1.46 1.71 1x52A12 LYS 30 HG3 0.12 -0.02 0.07 -0.04 1.46 1.60 1x52A12 LYS 30 HD2 0.06 -0.02 0.02 -0.04 1.69 1.71 1x52A12 LYS 30 HD3 0.05 0.02 0.00 -0.04 1.68 1.72 1x52A12 LYS 30 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 1x52A12 LYS 30 HE3 0.06 -0.02 0.01 -0.04 2.99 3.01 1x52A12 MET 31 H -0.03 0.46 -0.15 -0.55 8.47 8.20 1x52A12 MET 31 HA 0.04 -0.07 0.31 -0.75 4.52 4.05 1x52A12 MET 31 HB2 -0.24 0.16 0.03 -0.04 2.15 2.06 1x52A12 MET 31 HB3 -0.09 0.05 -0.16 -0.04 2.03 1.79 1x52A12 MET 31 HG2 -0.01 -0.03 0.08 -0.04 2.63 2.63 1x52A12 MET 31 HG3 -0.06 0.02 0.04 -0.04 2.56 2.52 1x52A12 MET 31 HE3 -0.02 0.04 0.04 -0.04 2.10 2.12 1x52A12 LEU 32 H -0.25 0.52 -0.21 -0.55 8.37 7.89 1x52A12 LEU 32 HA -0.17 0.01 0.25 -0.75 4.35 3.68 1x52A12 LEU 32 HB2 -0.34 -0.02 -0.02 -0.04 1.64 1.22 1x52A12 LEU 32 HB3 0.06 0.08 0.05 -0.04 1.64 1.79 1x52A12 LEU 32 HG -0.02 0.01 0.01 -0.04 1.64 1.60 1x52A12 LEU 32 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.82 1x52A12 LEU 32 HD23 0.20 -0.03 -0.07 -0.04 0.89 0.95 1x52A12 GLN 33 H -0.09 0.36 -0.51 -0.55 8.47 7.68 1x52A12 GLN 33 HA -0.09 0.07 0.79 -0.75 4.36 4.37 1x52A12 GLN 33 HB2 -0.39 0.11 0.17 -0.04 2.15 2.00 1x52A12 GLN 33 HB3 -0.26 -0.08 -0.01 -0.04 2.02 1.64 1x52A12 GLN 33 HG2 -0.12 0.15 -0.01 -0.04 2.40 2.38 1x52A12 GLN 33 HG3 -0.18 -0.10 -0.06 -0.04 2.39 2.01 1x52A12 GLN 33 HE21 -0.11 -0.01 -0.09 -0.04 6.97 6.72 1x52A12 GLN 33 HE22 -0.07 -0.03 -0.06 -0.04 7.69 7.48 1x52A12 HIS 34 H -0.10 0.53 0.15 -0.55 8.41 8.46 1x52A12 HIS 34 HA -0.01 0.00 0.18 -0.75 4.63 4.05 1x52A12 HIS 34 HB2 -0.02 0.00 0.04 -0.04 3.26 3.25 1x52A12 HIS 34 HB3 -0.01 -0.03 0.01 -0.04 3.20 3.14 1x52A12 HIS 34 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.92 1x52A12 HIS 34 HE1 -0.01 -0.04 0.14 -0.04 7.75 7.80 1x52A12 GLU 35 H 0.05 0.49 -0.10 -0.55 8.60 8.49 1x52A12 GLU 35 HA 0.04 0.10 0.50 -0.75 4.29 4.18 1x52A12 GLU 35 HB2 0.03 -0.09 0.11 -0.04 2.09 2.10 1x52A12 GLU 35 HB3 0.04 0.15 0.01 -0.04 1.99 2.15 1x52A12 GLU 35 HG2 0.04 -0.04 -0.09 -0.04 2.34 2.21 1x52A12 GLU 35 HG3 0.01 -0.06 0.09 -0.04 2.34 2.34 1x52A12 PRO 36 HA -0.02 0.04 0.20 -0.51 4.44 4.15 1x52A12 PRO 36 HB2 0.07 -0.01 0.10 -0.04 2.28 2.39 1x52A12 PRO 36 HB3 -0.00 0.11 0.17 -0.04 2.02 2.25 1x52A12 PRO 36 HG2 0.04 -0.07 0.02 -0.04 2.03 1.98 1x52A12 PRO 36 HG3 0.01 0.13 0.08 -0.04 2.03 2.21 1x52A12 PRO 36 HD2 0.03 0.06 0.04 -0.04 3.68 3.76 1x52A12 PRO 36 HD3 -0.00 0.35 -0.25 -0.04 3.65 3.71 1x52A12 ASP 37 H 0.06 0.09 -0.59 -0.55 8.40 7.42 1x52A12 ASP 37 HA 0.22 0.11 0.47 -0.75 4.63 4.68 1x52A12 ASP 37 HB2 0.06 0.02 -0.05 -0.04 2.71 2.70 1x52A12 ASP 37 HB3 0.09 0.03 0.02 -0.04 2.70 2.80 1x52A12 ARG 38 H 0.03 0.56 -0.29 -0.55 8.46 8.20 1x52A12 ARG 38 HA -0.12 0.16 0.73 -0.75 4.34 4.36 1x52A12 ARG 38 HB2 -0.03 0.07 0.05 -0.04 1.90 1.95 1x52A12 ARG 38 HB3 -0.06 0.06 0.16 -0.04 1.80 1.93 1x52A12 ARG 38 HG2 -0.05 0.04 -0.66 -0.04 1.67 0.97 1x52A12 ARG 38 HG3 0.00 -0.08 -0.23 -0.04 1.67 1.33 1x52A12 ARG 38 HD2 -0.03 0.27 -0.23 -0.04 3.22 3.20 1x52A12 ARG 38 HD3 0.02 -0.11 -0.27 -0.04 3.22 2.82 1x52A12 ALA 39 H 0.11 0.52 -0.40 -0.55 8.40 8.09 1x52A12 ALA 39 HA 0.02 0.17 0.92 -0.75 4.34 4.70 1x52A12 ALA 39 HB3 -0.66 -0.03 -0.11 -0.04 1.41 0.57 1x52A12 PHE 40 H 0.47 0.56 0.17 -0.55 8.34 8.99 1x52A12 PHE 40 HA 0.16 0.16 0.67 -0.75 4.62 4.86 1x52A12 PHE 40 HB2 0.08 0.06 -0.01 -0.04 3.15 3.25 1x52A12 PHE 40 HB3 0.06 -0.14 -0.23 -0.04 3.06 2.72 1x52A12 PHE 40 HD2 0.03 -0.02 -0.51 -0.04 7.28 6.74 1x52A12 PHE 40 HE2 0.02 0.03 -0.06 -0.04 7.38 7.32 1x52A12 PHE 40 HZ 0.02 0.09 -0.11 -0.04 7.32 7.27 1x52A12 TYR 41 H 0.09 0.26 0.27 -0.55 8.29 8.36 1x52A12 TYR 41 HA 0.02 0.11 0.89 -0.75 4.56 4.83 1x52A12 TYR 41 HB2 -0.03 0.13 0.28 -0.04 3.06 3.40 1x52A12 TYR 41 HB3 0.19 0.00 -0.12 -0.04 2.98 3.01 1x52A12 TYR 41 HD2 0.04 0.09 0.02 -0.04 7.15 7.25 1x52A12 TYR 41 HE2 0.01 0.01 0.01 -0.04 6.85 6.84 1x52A12 GLY 42 H 0.04 0.77 0.32 -0.55 8.43 9.01 1x52A12 GLY 42 HA2 -0.04 0.02 0.46 -0.51 4.01 3.93 1x52A12 GLY 42 HA3 -0.28 0.12 0.66 -0.51 4.01 4.01 1x52A12 LEU 43 H 0.04 0.18 0.11 -0.55 8.37 8.15 1x52A12 LEU 43 HA 0.09 0.06 0.17 -0.75 4.35 3.93 1x52A12 LEU 43 HB2 0.13 0.03 0.11 -0.04 1.64 1.87 1x52A12 LEU 43 HB3 -0.02 -0.03 0.14 -0.04 1.64 1.70 1x52A12 LEU 43 HG -0.07 0.04 -0.24 -0.04 1.64 1.33 1x52A12 LEU 43 HD13 -0.11 -0.00 -0.09 -0.04 0.93 0.68 1x52A12 LEU 43 HD23 -0.25 0.01 -0.00 -0.04 0.89 0.60 1x52A12 LYS 44 H -0.07 0.08 -0.24 -0.55 8.42 7.64 1x52A12 LYS 44 HA -0.04 0.05 0.27 -0.75 4.32 3.84 1x52A12 LYS 44 HB2 -0.07 -0.00 0.06 -0.04 1.87 1.82 1x52A12 LYS 44 HB3 -0.10 -0.02 0.05 -0.04 1.79 1.68 1x52A12 LYS 44 HG2 -0.12 0.08 -0.31 -0.04 1.46 1.07 1x52A12 LYS 44 HG3 -0.06 0.00 -0.07 -0.04 1.46 1.29 1x52A12 LYS 44 HD2 -0.07 0.04 -0.04 -0.04 1.69 1.58 1x52A12 LYS 44 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.53 1x52A12 LYS 44 HE2 -0.11 -0.07 0.00 -0.04 2.99 2.77 1x52A12 LYS 44 HE3 -0.14 0.05 -0.02 -0.04 2.99 2.84 1x52A12 GLN 45 H -0.14 0.38 -0.23 -0.55 8.47 7.93 1x52A12 GLN 45 HA -0.25 0.09 0.49 -0.75 4.36 3.94 1x52A12 GLN 45 HB2 -0.23 0.05 0.05 -0.04 2.15 1.98 1x52A12 GLN 45 HB3 -1.01 -0.01 0.03 -0.04 2.02 0.99 1x52A12 GLN 45 HG2 -0.46 -0.02 0.06 -0.04 2.40 1.94 1x52A12 GLN 45 HG3 -0.36 -0.02 0.15 -0.04 2.39 2.12 1x52A12 GLN 45 HE21 -0.45 -0.05 0.09 -0.04 6.97 6.52 1x52A12 GLN 45 HE22 -0.21 -0.01 0.10 -0.04 7.69 7.53 1x52A12 VAL 46 H 0.04 0.35 -0.27 -0.55 8.24 7.81 1x52A12 VAL 46 HA 0.25 0.02 0.18 -0.75 4.13 3.82 1x52A12 VAL 46 HB 0.07 0.10 -0.11 -0.04 2.12 2.14 1x52A12 VAL 46 HG13 0.06 -0.00 -0.21 -0.04 0.97 0.78 1x52A12 VAL 46 HG23 0.08 0.04 -0.38 -0.04 0.95 0.65 1x52A12 GLU 47 H 0.05 0.53 -0.32 -0.55 8.60 8.31 1x52A12 GLU 47 HA 0.04 -0.01 0.36 -0.75 4.29 3.94 1x52A12 GLU 47 HB2 0.01 0.18 0.12 -0.04 2.09 2.36 1x52A12 GLU 47 HB3 0.01 -0.03 0.00 -0.04 1.99 1.94 1x52A12 GLU 47 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.27 1x52A12 GLU 47 HG3 0.01 0.10 -0.03 -0.04 2.34 2.38 1x52A12 LYS 48 H 0.12 0.56 -0.25 -0.55 8.42 8.30 1x52A12 LYS 48 HA 0.08 -0.00 0.39 -0.75 4.32 4.04 1x52A12 LYS 48 HB2 0.09 -0.05 0.12 -0.04 1.87 1.98 1x52A12 LYS 48 HB3 0.23 0.20 0.21 -0.04 1.79 2.40 1x52A12 LYS 48 HG2 0.24 0.01 -0.04 -0.04 1.46 1.64 1x52A12 LYS 48 HG3 0.25 0.01 -0.35 -0.04 1.46 1.33 1x52A12 LYS 48 HD2 0.09 -0.07 0.07 -0.04 1.69 1.74 1x52A12 LYS 48 HD3 0.08 -0.04 0.02 -0.04 1.68 1.70 1x52A12 LYS 48 HE2 0.11 -0.01 -0.03 -0.04 2.99 3.03 1x52A12 LYS 48 HE3 0.07 -0.07 0.00 -0.04 2.99 2.96 1x52A12 ALA 49 H 0.27 0.42 -0.14 -0.55 8.40 8.40 1x52A12 ALA 49 HA -0.14 0.08 0.47 -0.75 4.34 4.00 1x52A12 ALA 49 HB3 -0.24 0.01 -0.07 -0.04 1.41 1.07 1x52A12 ASN 50 H 0.05 0.62 -0.22 -0.55 8.53 8.44 1x52A12 ASN 50 HA -0.00 0.01 0.34 -0.75 4.76 4.35 1x52A12 ASN 50 HB2 0.03 -0.00 0.01 -0.04 2.88 2.87 1x52A12 ASN 50 HB3 0.03 0.10 0.09 -0.04 2.79 2.97 1x52A12 ASN 50 HD21 0.02 0.01 -0.20 -0.04 7.03 6.83 1x52A12 ASN 50 HD22 0.02 -0.00 -0.17 -0.04 7.74 7.55 1x52A12 GLU 51 H 0.04 0.44 -0.17 -0.55 8.60 8.36 1x52A12 GLU 51 HA 0.03 0.01 0.45 -0.75 4.29 4.03 1x52A12 GLU 51 HB2 0.05 0.22 0.18 -0.04 2.09 2.51 1x52A12 GLU 51 HB3 0.04 -0.05 0.03 -0.04 1.99 1.96 1x52A12 GLU 51 HG2 0.03 -0.06 0.05 -0.04 2.34 2.31 1x52A12 GLU 51 HG3 0.03 0.20 0.10 -0.04 2.34 2.63 1x52A12 ALA 52 H 0.04 0.28 -0.50 -0.55 8.40 7.67 1x52A12 ALA 52 HA 0.10 0.04 0.49 -0.75 4.34 4.22 1x52A12 ALA 52 HB3 0.11 0.01 0.15 -0.04 1.41 1.63 1x52A12 MET 53 H 0.04 0.34 -0.71 -0.55 8.47 7.58 1x52A12 MET 53 HA 0.03 0.08 0.34 -0.75 4.52 4.22 1x52A12 MET 53 HB2 0.15 0.08 0.16 -0.04 2.15 2.50 1x52A12 MET 53 HB3 0.06 0.03 0.21 -0.04 2.03 2.29 1x52A12 MET 53 HG2 0.07 0.03 -0.41 -0.04 2.63 2.27 1x52A12 MET 53 HG3 0.06 -0.07 -0.07 -0.04 2.56 2.45 1x52A12 MET 53 HE3 0.03 0.03 0.03 -0.04 2.10 2.15 1x52A12 ALA 54 H -0.09 0.29 -0.51 -0.55 8.40 7.55 1x52A12 ALA 54 HA -0.59 0.07 0.05 -0.75 4.34 3.12 1x52A12 ALA 54 HB3 -0.80 -0.01 0.01 -0.04 1.41 0.57 1x52A12 ILE 55 H -0.12 0.17 -0.66 -0.55 8.25 7.09 1x52A12 ILE 55 HA -0.14 0.15 0.47 -0.75 4.18 3.91 1x52A12 ILE 55 HB -0.04 0.05 -0.05 -0.04 1.89 1.81 1x52A12 ILE 55 HG12 -0.08 0.04 -0.22 -0.04 1.49 1.19 1x52A12 ILE 55 HG13 -0.10 -0.03 -0.38 -0.04 1.21 0.66 1x52A12 ILE 55 HG23 -0.02 0.00 -0.34 -0.04 0.93 0.54 1x52A12 ILE 55 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 1x52A12 ASP 56 H -0.09 0.49 0.38 -0.55 8.40 8.63 1x52A12 ASP 56 HA -0.03 0.15 0.62 -0.75 4.63 4.62 1x52A12 ASP 56 HB2 -0.04 0.03 -0.02 -0.04 2.71 2.63 1x52A12 ASP 56 HB3 -0.02 -0.08 -0.03 -0.04 2.70 2.53 1x52A12 THR 57 H -0.01 0.31 0.13 -0.55 8.28 8.16 1x52A12 THR 57 HA 0.00 0.22 0.69 -0.75 4.39 4.55 1x52A12 THR 57 HB 0.03 -0.06 -0.02 -0.04 4.32 4.24 1x52A12 THR 57 HG23 0.03 -0.02 -0.23 -0.04 1.22 0.96 1x52A12 LEU 58 H -0.01 0.56 0.14 -0.55 8.37 8.52 1x52A12 LEU 58 HA -0.03 0.12 0.92 -0.75 4.35 4.60 1x52A12 LEU 58 HB2 -0.01 0.07 -0.01 -0.04 1.64 1.65 1x52A12 LEU 58 HB3 -0.02 -0.03 0.25 -0.04 1.64 1.79 1x52A12 LEU 58 HG -0.06 -0.04 -0.16 -0.04 1.64 1.35 1x52A12 LEU 58 HD13 0.00 0.04 -0.06 -0.04 0.93 0.87 1x52A12 LEU 58 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 1x52A12 LEU 59 H -0.16 0.82 0.26 -0.55 8.37 8.75 1x52A12 LEU 59 HA -0.12 0.19 0.85 -0.75 4.35 4.51 1x52A12 LEU 59 HB2 -0.71 -0.08 -0.10 -0.04 1.64 0.71 1x52A12 LEU 59 HB3 -0.30 -0.02 -0.06 -0.04 1.64 1.22 1x52A12 LEU 59 HG -0.35 0.03 -0.33 -0.04 1.64 0.94 1x52A12 LEU 59 HD13 -0.47 -0.00 -0.21 -0.04 0.93 0.20 1x52A12 LEU 59 HD23 0.00 0.01 -0.49 -0.04 0.89 0.37 1x52A12 ILE 60 H -0.20 0.54 0.27 -0.55 8.25 8.30 1x52A12 ILE 60 HA -0.31 0.23 0.81 -0.75 4.18 4.15 1x52A12 ILE 60 HB -0.13 0.05 -0.11 -0.04 1.89 1.65 1x52A12 ILE 60 HG12 -0.25 0.03 0.08 -0.04 1.49 1.30 1x52A12 ILE 60 HG13 -0.29 0.11 0.29 -0.04 1.21 1.28 1x52A12 ILE 60 HG23 -0.13 0.03 -0.10 -0.04 0.93 0.69 1x52A12 ILE 60 HD13 -0.23 -0.01 -0.04 -0.04 0.88 0.56 1x52A12 SER 61 H -0.23 0.74 0.31 -0.55 8.46 8.73 1x52A12 SER 61 HA 0.01 -0.03 0.60 -0.75 4.49 4.31 1x52A12 SER 61 HB2 -0.10 0.17 0.17 -0.04 3.95 4.15 1x52A12 SER 61 HB3 -0.07 -0.08 0.08 -0.04 3.93 3.82 1x52A12 ASP 62 H 0.05 0.09 0.16 -0.55 8.40 8.16 1x52A12 ASP 62 HA 0.13 0.16 0.61 -0.75 4.63 4.77 1x52A12 ASP 62 HB2 0.13 0.07 0.09 -0.04 2.71 2.96 1x52A12 ASP 62 HB3 0.05 0.24 0.20 -0.04 2.70 3.14 1x52A12 GLU 63 H 0.04 -0.01 -0.11 -0.55 8.60 7.97 1x52A12 GLU 63 HA 0.04 0.13 0.15 -0.75 4.29 3.86 1x52A12 GLU 63 HB2 0.01 0.09 0.02 -0.04 2.09 2.16 1x52A12 GLU 63 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 1x52A12 GLU 63 HG2 -0.01 -0.19 -0.02 -0.04 2.34 2.09 1x52A12 GLU 63 HG3 0.02 0.10 -0.21 -0.04 2.34 2.21 1x52A12 LEU 64 H -0.01 0.08 -0.60 -0.55 8.37 7.29 1x52A12 LEU 64 HA 0.14 0.06 0.56 -0.75 4.35 4.37 1x52A12 LEU 64 HB2 -0.37 0.12 0.11 -0.04 1.64 1.46 1x52A12 LEU 64 HB3 -1.15 0.03 0.03 -0.04 1.64 0.50 1x52A12 LEU 64 HG -0.14 -0.14 0.03 -0.04 1.64 1.34 1x52A12 LEU 64 HD13 -0.43 0.08 -0.02 -0.04 0.93 0.52 1x52A12 LEU 64 HD23 0.06 0.01 -0.05 -0.04 0.89 0.87 1x52A12 PHE 65 H 0.13 0.35 -0.04 -0.55 8.34 8.23 1x52A12 PHE 65 HA 0.06 0.02 0.39 -0.75 4.62 4.33 1x52A12 PHE 65 HB2 -0.02 0.05 0.14 -0.04 3.15 3.28 1x52A12 PHE 65 HB3 0.01 0.07 0.13 -0.04 3.06 3.23 1x52A12 PHE 65 HD2 0.03 -0.03 -0.04 -0.04 7.28 7.20 1x52A12 PHE 65 HE2 0.02 0.01 -0.03 -0.04 7.38 7.35 1x52A12 PHE 65 HZ 0.02 0.03 -0.03 -0.04 7.32 7.30 1x52A12 ARG 66 H 0.13 0.27 -0.63 -0.55 8.46 7.68 1x52A12 ARG 66 HA -0.04 0.17 0.69 -0.75 4.34 4.40 1x52A12 ARG 66 HB2 0.02 -0.05 0.07 -0.04 1.90 1.90 1x52A12 ARG 66 HB3 -0.01 0.02 0.02 -0.04 1.80 1.78 1x52A12 ARG 66 HG2 0.17 -0.04 -0.25 -0.04 1.67 1.51 1x52A12 ARG 66 HG3 0.09 -0.00 -0.21 -0.04 1.67 1.51 1x52A12 ARG 66 HD2 0.10 -0.12 -0.11 -0.04 3.22 3.05 1x52A12 ARG 66 HD3 0.04 -0.00 -0.07 -0.04 3.22 3.15 1x52A12 HIS 67 H 0.19 0.40 -0.26 -0.55 8.41 8.19 1x52A12 HIS 67 HA 0.04 0.10 0.37 -0.75 4.63 4.38 1x52A12 HIS 67 HB2 0.14 0.13 0.24 -0.04 3.26 3.73 1x52A12 HIS 67 HB3 0.11 -0.08 0.05 -0.04 3.20 3.24 1x52A12 HIS 67 HD2 0.09 0.03 0.02 -0.04 6.97 7.06 1x52A12 HIS 67 HE1 0.03 0.04 0.07 -0.04 7.75 7.84 1x52A12 GLN 68 H -0.58 0.10 0.19 -0.55 8.47 7.64 1x52A12 GLN 68 HA -0.04 0.14 0.39 -0.75 4.36 4.10 1x52A12 GLN 68 HB2 -0.06 0.02 0.06 -0.04 2.15 2.12 1x52A12 GLN 68 HB3 -0.15 0.05 0.14 -0.04 2.02 2.02 1x52A12 GLN 68 HG2 -0.79 -0.05 0.16 -0.04 2.40 1.68 1x52A12 GLN 68 HG3 -0.09 -0.02 0.03 -0.04 2.39 2.27 1x52A12 GLN 68 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1x52A12 GLN 68 HE22 -0.02 0.02 0.01 -0.04 7.69 7.66 1x52A12 ASP 69 H 0.63 0.07 -0.16 -0.55 8.40 8.39 1x52A12 ASP 69 HA 0.08 0.18 0.87 -0.75 4.63 5.01 1x52A12 ASP 69 HB2 0.15 0.10 0.11 -0.04 2.71 3.03 1x52A12 ASP 69 HB3 0.12 -0.09 0.17 -0.04 2.70 2.85 1x52A12 VAL 70 H 0.04 0.30 0.13 -0.55 8.24 8.17 1x52A12 VAL 70 HA 0.03 0.16 0.37 -0.75 4.13 3.93 1x52A12 VAL 70 HB 0.01 -0.04 0.15 -0.04 2.12 2.20 1x52A12 VAL 70 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 1x52A12 VAL 70 HG23 0.01 0.05 0.08 -0.04 0.95 1.04 1x52A12 ALA 71 H 0.00 0.07 -0.35 -0.55 8.40 7.58 1x52A12 ALA 71 HA -0.04 0.12 0.36 -0.75 4.34 4.03 1x52A12 ALA 71 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 1x52A12 THR 72 H -0.05 0.23 -0.17 -0.55 8.28 7.74 1x52A12 THR 72 HA -0.27 0.11 0.69 -0.75 4.39 4.16 1x52A12 THR 72 HB -0.47 0.00 0.18 -0.04 4.32 3.99 1x52A12 THR 72 HG23 -0.52 0.01 -0.01 -0.04 1.22 0.67 1x52A12 ARG 73 H 0.04 0.58 -0.05 -0.55 8.46 8.48 1x52A12 ARG 73 HA 0.25 0.14 0.40 -0.75 4.34 4.38 1x52A12 ARG 73 HB2 0.15 0.15 -0.05 -0.04 1.90 2.10 1x52A12 ARG 73 HB3 0.04 0.05 0.03 -0.04 1.80 1.88 1x52A12 ARG 73 HG2 -0.01 -0.08 -0.18 -0.04 1.67 1.36 1x52A12 ARG 73 HG3 0.07 -0.05 -0.21 -0.04 1.67 1.44 1x52A12 ARG 73 HD2 0.00 0.11 -0.21 -0.04 3.22 3.09 1x52A12 ARG 73 HD3 -0.03 -0.06 -0.08 -0.04 3.22 3.02 1x52A12 SER 74 H -0.03 0.57 -0.20 -0.55 8.46 8.26 1x52A12 SER 74 HA -0.02 0.01 0.19 -0.75 4.49 3.92 1x52A12 SER 74 HB2 -0.03 -0.03 0.05 -0.04 3.95 3.89 1x52A12 SER 74 HB3 -0.03 0.17 0.14 -0.04 3.93 4.17 1x52A12 ARG 75 H -0.15 0.32 -0.37 -0.55 8.46 7.71 1x52A12 ARG 75 HA -0.10 0.01 0.31 -0.75 4.34 3.80 1x52A12 ARG 75 HB2 -0.50 0.20 0.17 -0.04 1.90 1.73 1x52A12 ARG 75 HB3 -0.36 -0.06 -0.00 -0.04 1.80 1.34 1x52A12 ARG 75 HG2 -0.14 -0.03 0.04 -0.04 1.67 1.49 1x52A12 ARG 75 HG3 -0.14 0.02 0.10 -0.04 1.67 1.60 1x52A12 ARG 75 HD2 -0.20 0.19 0.12 -0.04 3.22 3.28 1x52A12 ARG 75 HD3 -0.28 -0.07 0.06 -0.04 3.22 2.89 1x52A12 TYR 76 H -0.33 0.38 -0.11 -0.55 8.29 7.68 1x52A12 TYR 76 HA 0.03 -0.01 0.45 -0.75 4.56 4.28 1x52A12 TYR 76 HB2 0.06 0.21 0.09 -0.04 3.06 3.38 1x52A12 TYR 76 HB3 0.11 -0.08 -0.07 -0.04 2.98 2.90 1x52A12 TYR 76 HD2 0.01 0.08 -0.06 -0.04 7.15 7.13 1x52A12 TYR 76 HE2 -0.08 -0.09 -0.02 -0.04 6.85 6.62 1x52A12 VAL 77 H 0.14 0.67 -0.01 -0.55 8.24 8.49 1x52A12 VAL 77 HA 0.22 -0.04 0.25 -0.75 4.13 3.81 1x52A12 VAL 77 HB -0.07 -0.04 0.06 -0.04 2.12 2.03 1x52A12 VAL 77 HG13 -0.18 0.04 0.06 -0.04 0.97 0.85 1x52A12 VAL 77 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 1x52A12 ARG 78 H 0.03 0.68 -0.21 -0.55 8.46 8.41 1x52A12 ARG 78 HA 0.03 0.00 0.48 -0.75 4.34 4.09 1x52A12 ARG 78 HB2 -0.01 0.16 0.17 -0.04 1.90 2.18 1x52A12 ARG 78 HB3 0.00 -0.04 -0.01 -0.04 1.80 1.72 1x52A12 ARG 78 HG2 -0.00 -0.07 0.02 -0.04 1.67 1.58 1x52A12 ARG 78 HG3 -0.02 -0.01 -0.06 -0.04 1.67 1.54 1x52A12 ARG 78 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1x52A12 ARG 78 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 1x52A12 LEU 79 H 0.04 0.63 0.02 -0.55 8.37 8.51 1x52A12 LEU 79 HA 0.04 0.02 0.33 -0.75 4.35 3.97 1x52A12 LEU 79 HB2 0.02 0.05 0.13 -0.04 1.64 1.80 1x52A12 LEU 79 HB3 0.09 0.03 0.12 -0.04 1.64 1.84 1x52A12 LEU 79 HG 0.05 -0.01 -0.16 -0.04 1.64 1.47 1x52A12 LEU 79 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 1x52A12 LEU 79 HD23 0.06 -0.03 -0.21 -0.04 0.89 0.67 1x52A12 VAL 80 H 0.12 0.78 -0.13 -0.55 8.24 8.46 1x52A12 VAL 80 HA 0.06 0.00 0.46 -0.75 4.13 3.89 1x52A12 VAL 80 HB 0.23 0.12 0.07 -0.04 2.12 2.50 1x52A12 VAL 80 HG13 0.11 -0.03 -0.16 -0.04 0.97 0.85 1x52A12 VAL 80 HG23 0.16 -0.03 -0.09 -0.04 0.95 0.95 1x52A12 ASP 81 H 0.09 0.56 -0.15 -0.55 8.40 8.36 1x52A12 ASP 81 HA 0.07 -0.02 0.40 -0.75 4.63 4.32 1x52A12 ASP 81 HB2 0.07 0.17 0.22 -0.04 2.71 3.13 1x52A12 ASP 81 HB3 0.04 0.07 0.15 -0.04 2.70 2.92 1x52A12 SER 82 H 0.04 0.51 -0.23 -0.55 8.46 8.24 1x52A12 SER 82 HA 0.02 -0.00 0.34 -0.75 4.49 4.10 1x52A12 SER 82 HB2 0.03 0.06 0.06 -0.04 3.95 4.06 1x52A12 SER 82 HB3 0.03 0.13 0.04 -0.04 3.93 4.09 1x52A12 VAL 83 H 0.03 0.41 -0.29 -0.55 8.24 7.85 1x52A12 VAL 83 HA 0.01 0.06 0.38 -0.75 4.13 3.83 1x52A12 VAL 83 HB 0.02 0.14 0.09 -0.04 2.12 2.33 1x52A12 VAL 83 HG13 0.00 0.03 -0.29 -0.04 0.97 0.67 1x52A12 VAL 83 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 1x52A12 LYS 84 H 0.02 0.31 -0.32 -0.55 8.42 7.88 1x52A12 LYS 84 HA 0.01 0.20 0.46 -0.75 4.32 4.24 1x52A12 LYS 84 HB2 0.03 0.14 0.11 -0.04 1.87 2.10 1x52A12 LYS 84 HB3 0.02 -0.06 0.07 -0.04 1.79 1.78 1x52A12 LYS 84 HG2 0.02 0.00 0.01 -0.04 1.46 1.45 1x52A12 LYS 84 HG3 0.03 0.14 0.06 -0.04 1.46 1.65 1x52A12 LYS 84 HD2 0.04 0.02 0.04 -0.04 1.69 1.75 1x52A12 LYS 84 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 1x52A12 LYS 84 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 1x52A12 LYS 84 HE3 0.04 0.05 -0.11 -0.04 2.99 2.93 1x52A12 GLU 85 H 0.02 0.28 -0.24 -0.55 8.60 8.12 1x52A12 GLU 85 HA 0.02 -0.01 0.42 -0.75 4.29 3.96 1x52A12 GLU 85 HB2 0.02 0.22 0.08 -0.04 2.09 2.37 1x52A12 GLU 85 HB3 0.02 -0.06 0.09 -0.04 1.99 2.00 1x52A12 GLU 85 HG2 0.02 0.12 0.10 -0.04 2.34 2.53 1x52A12 GLU 85 HG3 0.02 -0.05 0.03 -0.04 2.34 2.30 1x52A12 ASN 86 H 0.02 0.27 -0.56 -0.55 8.53 7.71 1x52A12 ASN 86 HA 0.02 0.07 0.63 -0.75 4.76 4.72 1x52A12 ASN 86 HB2 0.01 0.09 0.15 -0.04 2.88 3.09 1x52A12 ASN 86 HB3 0.02 0.03 0.22 -0.04 2.79 3.02 1x52A12 ASN 86 HD21 0.01 -0.12 0.11 -0.04 7.03 6.99 1x52A12 ASN 86 HD22 0.02 0.07 0.05 -0.04 7.74 7.84 1x52A12 ALA 87 H 0.02 0.30 -0.46 -0.55 8.40 7.72 1x52A12 ALA 87 HA 0.01 0.01 0.32 -0.75 4.34 3.93 1x52A12 ALA 87 HB3 0.02 -0.00 0.07 -0.04 1.41 1.45 1x52A12 GLY 88 H 0.01 0.42 -0.10 -0.55 8.43 8.22 1x52A12 GLY 88 HA2 -0.00 0.20 0.86 -0.51 4.01 4.56 1x52A12 GLY 88 HA3 -0.01 0.02 0.19 -0.51 4.01 3.70 1x52A12 THR 89 H -0.00 0.76 0.24 -0.55 8.28 8.73 1x52A12 THR 89 HA 0.00 0.04 0.57 -0.75 4.39 4.25 1x52A12 THR 89 HB 0.00 -0.15 0.15 -0.04 4.32 4.28 1x52A12 THR 89 HG23 0.00 -0.00 0.01 -0.04 1.22 1.19 1x52A12 VAL 90 H -0.01 0.20 0.20 -0.55 8.24 8.08 1x52A12 VAL 90 HA -0.02 0.11 0.85 -0.75 4.13 4.32 1x52A12 VAL 90 HB -0.02 -0.02 0.05 -0.04 2.12 2.09 1x52A12 VAL 90 HG13 -0.08 -0.03 -0.16 -0.04 0.97 0.66 1x52A12 VAL 90 HG23 0.00 0.07 -0.21 -0.04 0.95 0.77 1x52A12 ARG 91 H -0.03 0.33 0.11 -0.55 8.46 8.32 1x52A12 ARG 91 HA -0.01 0.08 0.81 -0.75 4.34 4.46 1x52A12 ARG 91 HB2 0.17 -0.03 0.22 -0.04 1.90 2.22 1x52A12 ARG 91 HB3 0.13 -0.10 -0.04 -0.04 1.80 1.74 1x52A12 ARG 91 HG2 0.03 -0.02 -0.46 -0.04 1.67 1.18 1x52A12 ARG 91 HG3 0.09 -0.04 -0.15 -0.04 1.67 1.52 1x52A12 ARG 91 HD2 0.02 -0.07 -0.25 -0.04 3.22 2.87 1x52A12 ARG 91 HD3 0.00 0.05 -0.06 -0.04 3.22 3.17 1x52A12 ILE 92 H -0.05 0.20 0.10 -0.55 8.25 7.95 1x52A12 ILE 92 HA -0.12 0.20 0.79 -0.75 4.18 4.30 1x52A12 ILE 92 HB -0.11 -0.04 0.10 -0.04 1.89 1.80 1x52A12 ILE 92 HG12 -0.20 -0.02 -0.08 -0.04 1.49 1.15 1x52A12 ILE 92 HG13 -0.26 0.03 -0.02 -0.04 1.21 0.91 1x52A12 ILE 92 HG23 -0.19 0.03 -0.02 -0.04 0.93 0.71 1x52A12 ILE 92 HD13 -0.97 0.03 -0.12 -0.04 0.88 -0.21 1x52A12 PHE 93 H 0.17 0.58 0.29 -0.55 8.34 8.83 1x52A12 PHE 93 HA -0.05 0.14 0.59 -0.75 4.62 4.54 1x52A12 PHE 93 HB2 -0.07 0.07 -0.09 -0.04 3.15 3.01 1x52A12 PHE 93 HB3 -0.03 -0.08 -0.15 -0.04 3.06 2.76 1x52A12 PHE 93 HD2 -0.06 0.00 -0.46 -0.04 7.28 6.72 1x52A12 PHE 93 HE2 -0.07 0.09 -0.10 -0.04 7.38 7.26 1x52A12 PHE 93 HZ -0.09 0.09 -0.08 -0.04 7.32 7.20 1x52A12 SER 94 H -0.00 0.20 0.07 -0.55 8.46 8.18 1x52A12 SER 94 HA 0.04 0.18 0.80 -0.75 4.49 4.76 1x52A12 SER 94 HB2 -0.00 -0.07 0.20 -0.04 3.95 4.04 1x52A12 SER 94 HB3 0.02 0.01 0.09 -0.04 3.93 4.00 1x52A12 SER 95 H 0.06 0.18 0.02 -0.55 8.46 8.17 1x52A12 SER 95 HA 0.07 0.05 0.36 -0.75 4.49 4.22 1x52A12 SER 95 HB2 0.04 -0.15 0.13 -0.04 3.95 3.93 1x52A12 SER 95 HB3 0.04 0.03 0.08 -0.04 3.93 4.04 1x52A12 LEU 96 H 0.05 -0.00 -0.36 -0.55 8.37 7.51 1x52A12 LEU 96 HA 0.04 0.12 0.30 -0.75 4.35 4.04 1x52A12 LEU 96 HB2 0.05 -0.06 -0.03 -0.04 1.64 1.55 1x52A12 LEU 96 HB3 0.04 0.07 -0.01 -0.04 1.64 1.69 1x52A12 LEU 96 HG 0.02 0.06 -0.00 -0.04 1.64 1.68 1x52A12 LEU 96 HD13 0.02 0.03 -0.04 -0.04 0.93 0.90 1x52A12 LEU 96 HD23 0.03 -0.03 0.01 -0.04 0.89 0.86 1x52A12 HIS 97 H 0.14 0.28 -0.17 -0.55 8.41 8.11 1x52A12 HIS 97 HA -0.01 0.12 0.42 -0.75 4.63 4.41 1x52A12 HIS 97 HB2 -0.04 0.01 0.11 -0.04 3.26 3.31 1x52A12 HIS 97 HB3 -0.03 0.02 0.05 -0.04 3.20 3.19 1x52A12 HIS 97 HD2 -0.02 0.12 0.08 -0.04 6.97 7.09 1x52A12 HIS 97 HE1 -0.06 0.10 -0.06 -0.04 7.75 7.68 1x52A12 VAL 98 H -0.59 0.20 0.15 -0.55 8.24 7.45 1x52A12 VAL 98 HA -0.13 0.16 0.41 -0.75 4.13 3.82 1x52A12 VAL 98 HB -0.30 0.02 0.14 -0.04 2.12 1.94 1x52A12 VAL 98 HG13 -0.20 -0.01 -0.16 -0.04 0.97 0.57 1x52A12 VAL 98 HG23 -0.07 0.04 0.02 -0.04 0.95 0.89 1x52A12 SER 99 H -0.68 0.07 -0.24 -0.55 8.46 7.05 1x52A12 SER 99 HA 0.08 0.13 0.34 -0.75 4.49 4.28 1x52A12 SER 99 HB2 0.10 -0.04 -0.08 -0.04 3.95 3.89 1x52A12 SER 99 HB3 0.17 0.08 -0.03 -0.04 3.93 4.11 1x52A12 GLY 100 H 0.06 0.47 -0.61 -0.55 8.43 7.81 1x52A12 GLY 100 HA2 0.20 -0.01 0.57 -0.51 4.01 4.26 1x52A12 GLY 100 HA3 0.11 0.19 0.25 -0.51 4.01 4.05 1x52A12 GLU 101 H 0.02 0.36 -0.04 -0.55 8.60 8.39 1x52A12 GLU 101 HA 0.02 0.04 0.31 -0.75 4.29 3.90 1x52A12 GLU 101 HB2 -0.01 0.10 0.14 -0.04 2.09 2.28 1x52A12 GLU 101 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 1x52A12 GLU 101 HG2 0.00 0.08 0.01 -0.04 2.34 2.40 1x52A12 GLU 101 HG3 -0.02 -0.03 -0.00 -0.04 2.34 2.25 1x52A12 GLN 102 H 0.05 0.41 -0.36 -0.55 8.47 8.02 1x52A12 GLN 102 HA 0.12 0.07 0.47 -0.75 4.36 4.27 1x52A12 GLN 102 HB2 0.13 0.02 0.08 -0.04 2.15 2.34 1x52A12 GLN 102 HB3 0.22 0.02 -0.06 -0.04 2.02 2.17 1x52A12 GLN 102 HG2 0.06 0.11 -0.12 -0.04 2.40 2.42 1x52A12 GLN 102 HG3 0.22 -0.02 -0.08 -0.04 2.39 2.46 1x52A12 GLN 102 HE21 0.03 -0.01 -0.13 -0.04 6.97 6.82 1x52A12 GLN 102 HE22 0.03 0.03 -0.09 -0.04 7.69 7.62 1x52A12 LEU 103 H 0.04 0.54 -0.11 -0.55 8.37 8.30 1x52A12 LEU 103 HA -0.21 0.06 0.20 -0.75 4.35 3.65 1x52A12 LEU 103 HB2 -0.26 0.14 0.08 -0.04 1.64 1.56 1x52A12 LEU 103 HB3 -0.18 -0.03 -0.03 -0.04 1.64 1.36 1x52A12 LEU 103 HG -0.34 -0.20 -0.32 -0.04 1.64 0.75 1x52A12 LEU 103 HD13 -0.62 0.03 -0.16 -0.04 0.93 0.14 1x52A12 LEU 103 HD23 -0.95 0.02 -0.45 -0.04 0.89 -0.52 1x52A12 SER 104 H -0.01 0.69 -0.37 -0.55 8.46 8.22 1x52A12 SER 104 HA -0.02 -0.05 0.13 -0.75 4.49 3.80 1x52A12 SER 104 HB2 0.01 0.13 -0.00 -0.04 3.95 4.05 1x52A12 SER 104 HB3 0.01 0.13 -0.08 -0.04 3.93 3.95 1x52A12 GLN 105 H 0.01 0.54 -0.33 -0.55 8.47 8.14 1x52A12 GLN 105 HA 0.02 0.03 0.49 -0.75 4.36 4.15 1x52A12 GLN 105 HB2 0.06 0.25 0.15 -0.04 2.15 2.57 1x52A12 GLN 105 HB3 0.03 -0.03 0.04 -0.04 2.02 2.02 1x52A12 GLN 105 HG2 0.02 -0.05 0.07 -0.04 2.40 2.40 1x52A12 GLN 105 HG3 0.03 0.06 0.09 -0.04 2.39 2.53 1x52A12 GLN 105 HE21 0.05 0.34 0.03 -0.04 6.97 7.34 1x52A12 GLN 105 HE22 0.05 -0.11 -0.04 -0.04 7.69 7.54 1x52A12 LEU 106 H -0.03 0.38 -0.43 -0.55 8.37 7.75 1x52A12 LEU 106 HA 0.00 0.18 0.66 -0.75 4.35 4.43 1x52A12 LEU 106 HB2 -0.12 0.01 0.11 -0.04 1.64 1.59 1x52A12 LEU 106 HB3 -0.00 -0.01 0.16 -0.04 1.64 1.74 1x52A12 LEU 106 HG -0.06 -0.01 -0.14 -0.04 1.64 1.39 1x52A12 LEU 106 HD13 -0.14 -0.01 -0.10 -0.04 0.93 0.64 1x52A12 LEU 106 HD23 -0.41 0.04 -0.11 -0.04 0.89 0.36 1x52A12 THR 107 H 0.06 0.46 -0.53 -0.55 8.28 7.72 1x52A12 THR 107 HA 0.04 0.12 0.32 -0.75 4.39 4.11 1x52A12 THR 107 HB 0.05 -0.06 0.19 -0.04 4.32 4.45 1x52A12 THR 107 HG23 0.11 0.02 -0.10 -0.04 1.22 1.21 1x52A12 GLY 108 H -0.05 0.51 -0.67 -0.55 8.43 7.68 1x52A12 GLY 108 HA2 -0.15 -0.09 -0.19 -0.51 4.01 3.07 1x52A12 GLY 108 HA3 -0.11 -0.04 0.40 -0.51 4.01 3.75 1x52A12 VAL 109 H -0.10 0.49 -0.07 -0.55 8.24 8.02 1x52A12 VAL 109 HA -0.22 0.18 0.89 -0.75 4.13 4.22 1x52A12 VAL 109 HB -0.23 0.03 -0.15 -0.04 2.12 1.73 1x52A12 VAL 109 HG13 0.04 -0.03 -0.03 -0.04 0.97 0.91 1x52A12 VAL 109 HG23 0.04 0.01 -0.12 -0.04 0.95 0.83 1x52A12 ALA 110 H -0.24 0.82 0.41 -0.55 8.40 8.84 1x52A12 ALA 110 HA -0.01 0.11 0.70 -0.75 4.34 4.39 1x52A12 ALA 110 HB3 -0.61 0.02 0.04 -0.04 1.41 0.82 1x52A12 ALA 111 H 0.15 0.67 0.34 -0.55 8.40 9.01 1x52A12 ALA 111 HA -0.01 0.02 0.56 -0.75 4.34 4.15 1x52A12 ALA 111 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 1x52A12 ILE 112 H 0.09 0.71 0.37 -0.55 8.25 8.88 1x52A12 ILE 112 HA 0.14 0.27 0.89 -0.75 4.18 4.73 1x52A12 ILE 112 HB 0.06 -0.13 0.16 -0.04 1.89 1.93 1x52A12 ILE 112 HG12 0.23 0.05 -0.00 -0.04 1.49 1.73 1x52A12 ILE 112 HG13 0.27 -0.10 -0.02 -0.04 1.21 1.31 1x52A12 ILE 112 HG23 0.01 0.04 -0.07 -0.04 0.93 0.87 1x52A12 ILE 112 HD13 0.11 0.03 -0.02 -0.04 0.88 0.97 1x52A12 LEU 113 H -0.07 0.59 0.31 -0.55 8.37 8.66 1x52A12 LEU 113 HA -0.25 0.21 0.98 -0.75 4.35 4.54 1x52A12 LEU 113 HB2 -0.26 -0.01 0.11 -0.04 1.64 1.44 1x52A12 LEU 113 HB3 -0.50 0.11 0.08 -0.04 1.64 1.29 1x52A12 LEU 113 HG -0.21 -0.01 -0.39 -0.04 1.64 0.99 1x52A12 LEU 113 HD13 -1.01 -0.03 -0.11 -0.04 0.93 -0.25 1x52A12 LEU 113 HD23 -0.40 -0.01 -0.32 -0.04 0.89 0.12 1x52A12 ARG 114 H -0.35 0.77 0.34 -0.55 8.46 8.68 1x52A12 ARG 114 HA -0.04 -0.02 0.43 -0.75 4.34 3.96 1x52A12 ARG 114 HB2 -0.06 0.02 0.09 -0.04 1.90 1.91 1x52A12 ARG 114 HB3 0.11 -0.05 0.05 -0.04 1.80 1.87 1x52A12 ARG 114 HG2 -0.03 -0.11 0.04 -0.04 1.67 1.52 1x52A12 ARG 114 HG3 -0.13 0.21 -0.07 -0.04 1.67 1.63 1x52A12 ARG 114 HD2 0.03 0.17 -0.11 -0.04 3.22 3.27 1x52A12 ARG 114 HD3 0.15 -0.02 -0.03 -0.04 3.22 3.28 1x52A12 PHE 115 H -0.60 0.20 -0.11 -0.55 8.34 7.28 1x52A12 PHE 115 HA -0.02 0.13 0.66 -0.75 4.62 4.63 1x52A12 PHE 115 HB2 -0.02 0.08 -0.00 -0.04 3.15 3.16 1x52A12 PHE 115 HB3 -0.02 -0.01 -0.07 -0.04 3.06 2.91 1x52A12 PHE 115 HD2 -0.03 0.09 -0.26 -0.04 7.28 7.03 1x52A12 PHE 115 HE2 -0.03 0.02 -0.04 -0.04 7.38 7.29 1x52A12 PHE 115 HZ -0.03 0.30 -0.02 -0.04 7.32 7.54 1x52A12 PRO 116 HA -0.02 0.22 0.25 -0.51 4.44 4.39 1x52A12 PRO 116 HB2 0.07 0.04 -0.12 -0.04 2.28 2.22 1x52A12 PRO 116 HB3 0.05 -0.05 -0.08 -0.04 2.02 1.90 1x52A12 PRO 116 HG2 0.08 0.01 0.06 -0.04 2.03 2.14 1x52A12 PRO 116 HG3 0.06 0.01 0.03 -0.04 2.03 2.09 1x52A12 PRO 116 HD2 0.17 0.07 0.16 -0.04 3.68 4.05 1x52A12 PRO 116 HD3 0.09 0.13 0.13 -0.04 3.65 3.96 1x52A12 VAL 117 H -0.13 0.46 0.26 -0.55 8.24 8.29 1x52A12 VAL 117 HA 0.09 0.12 0.71 -0.75 4.13 4.29 1x52A12 VAL 117 HB -0.43 -0.01 0.13 -0.04 2.12 1.77 1x52A12 VAL 117 HG13 0.12 0.01 -0.15 -0.04 0.97 0.90 1x52A12 VAL 117 HG23 -0.49 -0.01 0.03 -0.04 0.95 0.44 1x52A12 PRO 118 HA 0.09 0.04 0.49 -0.51 4.44 4.55 1x52A12 PRO 118 HB2 0.06 -0.02 -0.04 -0.04 2.28 2.24 1x52A12 PRO 118 HB3 0.06 0.01 0.08 -0.04 2.02 2.13 1x52A12 PRO 118 HG2 0.07 -0.01 0.08 -0.04 2.03 2.13 1x52A12 PRO 118 HG3 0.05 0.02 0.07 -0.04 2.03 2.13 1x52A12 PRO 118 HD2 0.12 0.05 0.25 -0.04 3.68 4.06 1x52A12 PRO 118 HD3 0.12 0.28 0.21 -0.04 3.65 4.22 1x52A12 SER 119 H 0.08 0.30 0.23 -0.55 8.46 8.52 1x52A12 SER 119 HA 0.06 0.03 0.27 -0.75 4.49 4.10 1x52A12 SER 119 HB2 0.04 0.05 0.11 -0.04 3.95 4.11 1x52A12 SER 119 HB3 0.13 0.13 0.08 -0.04 3.93 4.22 1x52A12 GLY 120 H 0.03 0.16 0.15 -0.55 8.43 8.22 1x52A12 GLY 120 HA2 0.02 0.15 0.85 -0.51 4.01 4.52 1x52A12 GLY 120 HA3 0.02 0.02 0.36 -0.51 4.01 3.89 1x52A12 PRO 121 HA 0.00 0.11 0.29 -0.51 4.44 4.33 1x52A12 PRO 121 HB2 0.00 -0.17 0.02 -0.04 2.28 2.09 1x52A12 PRO 121 HB3 0.01 0.08 0.10 -0.04 2.02 2.16 1x52A12 PRO 121 HG2 0.00 0.07 0.03 -0.04 2.03 2.10 1x52A12 PRO 121 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1x52A12 PRO 121 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 1x52A12 PRO 121 HD3 0.02 0.18 0.16 -0.04 3.65 3.95 1x52A12 SER 122 H -0.01 0.11 0.03 -0.55 8.46 8.04 1x52A12 SER 122 HA -0.02 0.18 0.56 -0.75 4.49 4.46 1x52A12 SER 122 HB2 -0.05 -0.01 0.11 -0.04 3.95 3.96 1x52A12 SER 122 HB3 -0.05 -0.01 0.17 -0.04 3.93 4.00 1x52A12 SER 123 H -0.00 0.10 -0.22 -0.55 8.46 7.79 1x52A12 SER 123 HA -0.00 0.22 0.76 -0.75 4.49 4.71 1x52A12 SER 123 HB2 0.01 0.07 -0.06 -0.04 3.95 3.93 1x52A12 SER 123 HB3 0.00 -0.15 0.16 -0.04 3.93 3.90 1x52A12 GLY 124 H 0.00 0.08 0.04 -0.55 8.43 8.00 1x52A12 GLY 124 HA2 -0.00 0.24 0.45 -0.51 4.01 4.18 1x52A12 GLY 124 HA3 0.00 0.07 0.20 -0.51 4.01 3.77