============================================================================= 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 2.592 3.494 -3.649 -99.200 -91.000 TYR 29 0.840 1.298 9.449 -4.639 -99.200 -91.000 HIS 34 0.900 13.461 8.493 -7.315 -99.200 -91.000 PHE 40 1.000 3.872 -5.241 -7.192 -99.200 -91.000 TYR 41 0.840 -1.658 1.246 -9.981 -99.200 -91.000 PHE 65 1.000 -10.194 -2.464 7.362 -99.200 -91.000 HIS 67 0.900 -16.575 -2.354 -2.452 -99.200 -91.000 TYR 76 0.840 -10.630 -3.900 -1.769 -99.200 -91.000 PHE 93 1.000 -3.559 6.277 2.904 -99.200 -91.000 HIS 97 0.900 -6.000 13.470 5.668 -99.200 -91.000 PHE 115 1.000 11.357 -9.206 -1.810 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x52A5 GLY 1 HA2 0.00 -0.02 0.14 -0.51 4.01 3.62 1x52A5 GLY 1 HA3 0.00 -0.11 0.22 -0.51 4.01 3.62 1x52A5 SER 2 H 0.00 0.06 0.10 -0.55 8.46 8.07 1x52A5 SER 2 HA 0.00 0.21 0.72 -0.75 4.49 4.67 1x52A5 SER 2 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 1x52A5 SER 2 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 1x52A5 SER 3 H 0.00 0.03 -0.06 -0.55 8.46 7.89 1x52A5 SER 3 HA 0.00 -0.00 0.41 -0.75 4.49 4.14 1x52A5 SER 3 HB2 0.00 0.08 -0.04 -0.04 3.95 3.95 1x52A5 SER 3 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 1x52A5 GLY 4 H 0.00 0.09 0.14 -0.55 8.43 8.11 1x52A5 GLY 4 HA2 -0.00 0.02 0.29 -0.51 4.01 3.80 1x52A5 GLY 4 HA3 -0.00 0.06 0.18 -0.51 4.01 3.73 1x52A5 SER 5 H 0.00 0.01 -0.28 -0.55 8.46 7.65 1x52A5 SER 5 HA -0.00 0.16 0.59 -0.75 4.49 4.48 1x52A5 SER 5 HB2 0.00 0.17 -0.09 -0.04 3.95 4.00 1x52A5 SER 5 HB3 0.00 -0.11 0.16 -0.04 3.93 3.94 1x52A5 SER 6 H 0.00 0.05 0.11 -0.55 8.46 8.07 1x52A5 SER 6 HA 0.00 0.04 0.30 -0.75 4.49 4.08 1x52A5 SER 6 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 1x52A5 SER 6 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 1x52A5 GLY 7 H 0.00 0.22 0.22 -0.55 8.43 8.33 1x52A5 GLY 7 HA2 0.01 0.07 0.54 -0.51 4.01 4.11 1x52A5 GLY 7 HA3 0.00 0.13 0.19 -0.51 4.01 3.82 1x52A5 THR 8 H 0.01 0.25 0.12 -0.55 8.28 8.11 1x52A5 THR 8 HA 0.01 0.13 0.89 -0.75 4.39 4.66 1x52A5 THR 8 HB 0.01 0.05 -0.07 -0.04 4.32 4.27 1x52A5 THR 8 HG23 0.02 0.01 0.07 -0.04 1.22 1.28 1x52A5 VAL 9 H 0.01 0.21 -0.05 -0.55 8.24 7.86 1x52A5 VAL 9 HA 0.02 0.19 0.63 -0.75 4.13 4.20 1x52A5 VAL 9 HB 0.01 0.03 0.11 -0.04 2.12 2.22 1x52A5 VAL 9 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 1x52A5 VAL 9 HG23 0.01 -0.00 0.01 -0.04 0.95 0.93 1x52A5 ALA 10 H 0.02 0.15 -0.27 -0.55 8.40 7.75 1x52A5 ALA 10 HA 0.01 0.03 0.44 -0.75 4.34 4.07 1x52A5 ALA 10 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 1x52A5 SER 11 H 0.01 0.19 0.20 -0.55 8.46 8.31 1x52A5 SER 11 HA 0.02 0.13 0.78 -0.75 4.49 4.66 1x52A5 SER 11 HB2 0.01 -0.03 -0.05 -0.04 3.95 3.84 1x52A5 SER 11 HB3 0.01 0.15 -0.17 -0.04 3.93 3.88 1x52A5 ARG 12 H 0.01 0.24 0.04 -0.55 8.46 8.20 1x52A5 ARG 12 HA 0.01 0.15 0.79 -0.75 4.34 4.53 1x52A5 ARG 12 HB2 0.01 0.01 0.06 -0.04 1.90 1.94 1x52A5 ARG 12 HB3 0.01 -0.05 -0.03 -0.04 1.80 1.68 1x52A5 ARG 12 HG2 0.01 0.04 -0.08 -0.04 1.67 1.60 1x52A5 ARG 12 HG3 0.01 0.01 -0.47 -0.04 1.67 1.18 1x52A5 ARG 12 HD2 0.02 0.04 -0.11 -0.04 3.22 3.13 1x52A5 ARG 12 HD3 0.03 0.02 -0.12 -0.04 3.22 3.10 1x52A5 LEU 13 H 0.00 0.30 0.01 -0.55 8.37 8.13 1x52A5 LEU 13 HA -0.01 0.09 0.86 -0.75 4.35 4.54 1x52A5 LEU 13 HB2 -0.00 0.04 0.09 -0.04 1.64 1.73 1x52A5 LEU 13 HB3 -0.01 0.01 0.05 -0.04 1.64 1.66 1x52A5 LEU 13 HG -0.00 0.04 -0.04 -0.04 1.64 1.60 1x52A5 LEU 13 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 1x52A5 LEU 13 HD23 -0.00 0.04 -0.25 -0.04 0.89 0.64 1x52A5 SER 14 H -0.01 0.14 0.02 -0.55 8.46 8.06 1x52A5 SER 14 HA -0.00 0.26 0.83 -0.75 4.49 4.82 1x52A5 SER 14 HB2 0.01 -0.05 -0.08 -0.04 3.95 3.79 1x52A5 SER 14 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 1x52A5 ASP 15 H -0.02 0.20 0.13 -0.55 8.40 8.16 1x52A5 ASP 15 HA -0.03 0.21 0.68 -0.75 4.63 4.74 1x52A5 ASP 15 HB2 -0.03 0.22 -0.26 -0.04 2.71 2.60 1x52A5 ASP 15 HB3 -0.08 -0.24 0.02 -0.04 2.70 2.36 1x52A5 THR 16 H -0.03 0.24 0.13 -0.55 8.28 8.08 1x52A5 THR 16 HA -0.03 0.16 0.33 -0.75 4.39 4.10 1x52A5 THR 16 HB -0.02 0.06 0.11 -0.04 4.32 4.43 1x52A5 THR 16 HG23 -0.03 0.00 0.07 -0.04 1.22 1.23 1x52A5 LYS 17 H -0.07 -0.01 -0.11 -0.55 8.42 7.67 1x52A5 LYS 17 HA -0.06 0.26 0.60 -0.75 4.32 4.36 1x52A5 LYS 17 HB2 -0.06 0.06 0.12 -0.04 1.87 1.95 1x52A5 LYS 17 HB3 -0.10 -0.11 0.20 -0.04 1.79 1.74 1x52A5 LYS 17 HG2 -0.07 0.00 0.06 -0.04 1.46 1.42 1x52A5 LYS 17 HG3 -0.09 -0.02 0.05 -0.04 1.46 1.35 1x52A5 LYS 17 HD2 -0.04 0.02 0.04 -0.04 1.69 1.67 1x52A5 LYS 17 HD3 -0.04 0.04 0.05 -0.04 1.68 1.68 1x52A5 LYS 17 HE2 -0.05 -0.02 0.15 -0.04 2.99 3.03 1x52A5 LYS 17 HE3 -0.04 0.08 0.06 -0.04 2.99 3.06 1x52A5 ALA 18 H -0.14 0.05 -0.00 -0.55 8.40 7.75 1x52A5 ALA 18 HA -0.29 0.04 0.14 -0.75 4.34 3.47 1x52A5 ALA 18 HB3 -0.39 0.03 0.08 -0.04 1.41 1.08 1x52A5 ALA 19 H -0.08 0.43 -0.19 -0.55 8.40 8.01 1x52A5 ALA 19 HA -0.05 0.06 0.56 -0.75 4.34 4.16 1x52A5 ALA 19 HB3 -0.03 -0.04 0.24 -0.04 1.41 1.54 1x52A5 GLY 20 H -0.08 0.34 -0.50 -0.55 8.43 7.64 1x52A5 GLY 20 HA2 -0.03 0.13 0.73 -0.51 4.01 4.33 1x52A5 GLY 20 HA3 -0.05 0.12 0.39 -0.51 4.01 3.97 1x52A5 GLU 21 H -0.13 0.34 0.07 -0.55 8.60 8.33 1x52A5 GLU 21 HA -0.04 0.08 0.24 -0.75 4.29 3.82 1x52A5 GLU 21 HB2 -0.42 -0.03 0.13 -0.04 2.09 1.73 1x52A5 GLU 21 HB3 -1.18 -0.04 -0.07 -0.04 1.99 0.66 1x52A5 GLU 21 HG2 -0.13 -0.01 -0.15 -0.04 2.34 2.01 1x52A5 GLU 21 HG3 0.11 0.00 -0.12 -0.04 2.34 2.29 1x52A5 VAL 22 H -0.18 0.75 0.05 -0.55 8.24 8.32 1x52A5 VAL 22 HA -0.08 -0.02 0.39 -0.75 4.13 3.67 1x52A5 VAL 22 HB -0.04 0.09 0.12 -0.04 2.12 2.25 1x52A5 VAL 22 HG13 0.02 0.00 -0.09 -0.04 0.97 0.87 1x52A5 VAL 22 HG23 -0.02 -0.03 0.00 -0.04 0.95 0.86 1x52A5 LYS 23 H -0.03 0.29 -0.47 -0.55 8.42 7.66 1x52A5 LYS 23 HA 0.03 0.01 0.46 -0.75 4.32 4.07 1x52A5 LYS 23 HB2 -0.00 0.25 0.21 -0.04 1.87 2.29 1x52A5 LYS 23 HB3 0.01 0.07 0.07 -0.04 1.79 1.90 1x52A5 LYS 23 HG2 0.02 -0.08 0.08 -0.04 1.46 1.44 1x52A5 LYS 23 HG3 0.01 0.02 0.04 -0.04 1.46 1.50 1x52A5 LYS 23 HD2 0.04 -0.09 0.05 -0.04 1.69 1.64 1x52A5 LYS 23 HD3 0.02 0.03 -0.00 -0.04 1.68 1.69 1x52A5 LYS 23 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1x52A5 LYS 23 HE3 0.03 -0.00 -0.29 -0.04 2.99 2.69 1x52A5 ALA 24 H 0.02 0.46 -0.14 -0.55 8.40 8.20 1x52A5 ALA 24 HA 0.08 0.06 0.40 -0.75 4.34 4.12 1x52A5 ALA 24 HB3 0.10 0.02 -0.00 -0.04 1.41 1.48 1x52A5 LEU 25 H 0.09 0.65 -0.14 -0.55 8.37 8.42 1x52A5 LEU 25 HA 0.04 0.01 0.29 -0.75 4.35 3.94 1x52A5 LEU 25 HB2 0.16 -0.02 0.01 -0.04 1.64 1.75 1x52A5 LEU 25 HB3 0.08 0.09 0.10 -0.04 1.64 1.87 1x52A5 LEU 25 HG -0.17 0.01 -0.12 -0.04 1.64 1.31 1x52A5 LEU 25 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 1x52A5 LEU 25 HD23 0.24 -0.02 -0.10 -0.04 0.89 0.98 1x52A5 ASP 26 H 0.11 0.66 -0.10 -0.55 8.40 8.52 1x52A5 ASP 26 HA 0.22 -0.02 0.39 -0.75 4.63 4.46 1x52A5 ASP 26 HB2 0.09 0.03 0.13 -0.04 2.71 2.91 1x52A5 ASP 26 HB3 0.08 0.12 0.17 -0.04 2.70 3.03 1x52A5 ASP 27 H 0.11 0.66 -0.11 -0.55 8.40 8.51 1x52A5 ASP 27 HA 0.08 0.03 0.25 -0.75 4.63 4.23 1x52A5 ASP 27 HB2 0.07 0.17 0.13 -0.04 2.71 3.04 1x52A5 ASP 27 HB3 0.09 0.02 0.04 -0.04 2.70 2.81 1x52A5 PHE 28 H 0.22 0.54 -0.19 -0.55 8.34 8.36 1x52A5 PHE 28 HA 0.03 0.05 0.45 -0.75 4.62 4.40 1x52A5 PHE 28 HB2 -0.02 0.01 0.03 -0.04 3.15 3.14 1x52A5 PHE 28 HB3 -0.09 0.05 0.14 -0.04 3.06 3.11 1x52A5 PHE 28 HD2 -0.20 0.02 -0.29 -0.04 7.28 6.78 1x52A5 PHE 28 HE2 -0.00 0.08 -0.12 -0.04 7.38 7.30 1x52A5 PHE 28 HZ 0.09 0.05 -0.34 -0.04 7.32 7.08 1x52A5 TYR 29 H 0.29 0.73 -0.07 -0.55 8.29 8.69 1x52A5 TYR 29 HA 0.00 -0.01 0.31 -0.75 4.56 4.10 1x52A5 TYR 29 HB2 0.11 0.14 0.14 -0.04 3.06 3.42 1x52A5 TYR 29 HB3 0.06 -0.03 -0.08 -0.04 2.98 2.89 1x52A5 TYR 29 HD2 0.12 0.00 -0.08 -0.04 7.15 7.15 1x52A5 TYR 29 HE2 0.09 -0.04 -0.08 -0.04 6.85 6.78 1x52A5 LYS 30 H 0.17 0.51 -0.33 -0.55 8.42 8.21 1x52A5 LYS 30 HA 0.13 -0.01 0.54 -0.75 4.32 4.22 1x52A5 LYS 30 HB2 0.10 0.16 0.16 -0.04 1.87 2.26 1x52A5 LYS 30 HB3 0.09 0.06 0.10 -0.04 1.79 1.99 1x52A5 LYS 30 HG2 0.22 -0.04 0.06 -0.04 1.46 1.66 1x52A5 LYS 30 HG3 0.11 -0.05 0.06 -0.04 1.46 1.54 1x52A5 LYS 30 HD2 0.06 -0.01 0.01 -0.04 1.69 1.71 1x52A5 LYS 30 HD3 0.03 0.02 0.02 -0.04 1.68 1.70 1x52A5 LYS 30 HE2 0.10 -0.03 0.04 -0.04 2.99 3.06 1x52A5 LYS 30 HE3 0.07 -0.06 0.04 -0.04 2.99 3.00 1x52A5 MET 31 H -0.01 0.49 -0.07 -0.55 8.47 8.34 1x52A5 MET 31 HA 0.05 -0.07 0.38 -0.75 4.52 4.13 1x52A5 MET 31 HB2 -0.21 0.14 0.07 -0.04 2.15 2.11 1x52A5 MET 31 HB3 -0.07 0.04 -0.14 -0.04 2.03 1.82 1x52A5 MET 31 HG2 -0.00 -0.02 0.09 -0.04 2.63 2.65 1x52A5 MET 31 HG3 -0.03 0.01 0.04 -0.04 2.56 2.53 1x52A5 MET 31 HE3 0.00 0.05 0.06 -0.04 2.10 2.17 1x52A5 LEU 32 H -0.24 0.58 -0.22 -0.55 8.37 7.95 1x52A5 LEU 32 HA -0.18 0.02 0.22 -0.75 4.35 3.66 1x52A5 LEU 32 HB2 -0.45 -0.01 -0.03 -0.04 1.64 1.11 1x52A5 LEU 32 HB3 0.06 0.09 0.06 -0.04 1.64 1.81 1x52A5 LEU 32 HG -0.02 0.02 0.01 -0.04 1.64 1.60 1x52A5 LEU 32 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 1x52A5 LEU 32 HD23 0.23 -0.03 -0.07 -0.04 0.89 0.99 1x52A5 GLN 33 H -0.03 0.34 -0.49 -0.55 8.47 7.74 1x52A5 GLN 33 HA -0.07 0.09 0.81 -0.75 4.36 4.43 1x52A5 GLN 33 HB2 -0.16 0.08 0.17 -0.04 2.15 2.20 1x52A5 GLN 33 HB3 -0.17 -0.06 0.03 -0.04 2.02 1.78 1x52A5 GLN 33 HG2 -0.05 0.12 -0.01 -0.04 2.40 2.41 1x52A5 GLN 33 HG3 -0.09 -0.07 0.01 -0.04 2.39 2.19 1x52A5 GLN 33 HE21 -0.07 -0.02 -0.09 -0.04 6.97 6.76 1x52A5 GLN 33 HE22 -0.06 -0.05 -0.05 -0.04 7.69 7.49 1x52A5 HIS 34 H -0.01 0.52 0.14 -0.55 8.41 8.51 1x52A5 HIS 34 HA -0.01 -0.02 0.33 -0.75 4.63 4.18 1x52A5 HIS 34 HB2 -0.01 0.02 0.08 -0.04 3.26 3.31 1x52A5 HIS 34 HB3 -0.00 -0.03 -0.06 -0.04 3.20 3.07 1x52A5 HIS 34 HD2 -0.00 0.10 0.01 -0.04 6.97 7.03 1x52A5 HIS 34 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.67 1x52A5 GLU 35 H 0.06 0.53 -0.05 -0.55 8.60 8.60 1x52A5 GLU 35 HA 0.05 0.14 0.70 -0.75 4.29 4.43 1x52A5 GLU 35 HB2 0.05 -0.08 0.09 -0.04 2.09 2.10 1x52A5 GLU 35 HB3 0.06 0.11 -0.09 -0.04 1.99 2.02 1x52A5 GLU 35 HG2 0.06 -0.04 -0.01 -0.04 2.34 2.31 1x52A5 GLU 35 HG3 0.03 -0.05 0.09 -0.04 2.34 2.36 1x52A5 PRO 36 HA -0.02 0.07 0.34 -0.51 4.44 4.32 1x52A5 PRO 36 HB2 0.03 -0.04 0.06 -0.04 2.28 2.29 1x52A5 PRO 36 HB3 -0.01 0.19 0.17 -0.04 2.02 2.33 1x52A5 PRO 36 HG2 0.02 -0.06 0.02 -0.04 2.03 1.97 1x52A5 PRO 36 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 1x52A5 PRO 36 HD2 0.02 0.10 -0.02 -0.04 3.68 3.74 1x52A5 PRO 36 HD3 -0.00 0.31 -0.35 -0.04 3.65 3.56 1x52A5 ASP 37 H 0.07 0.10 -0.50 -0.55 8.40 7.52 1x52A5 ASP 37 HA 0.22 0.09 0.46 -0.75 4.63 4.64 1x52A5 ASP 37 HB2 0.09 0.01 -0.03 -0.04 2.71 2.74 1x52A5 ASP 37 HB3 0.13 -0.06 0.02 -0.04 2.70 2.74 1x52A5 ARG 38 H 0.07 0.57 -0.36 -0.55 8.46 8.19 1x52A5 ARG 38 HA 0.02 0.17 0.68 -0.75 4.34 4.45 1x52A5 ARG 38 HB2 0.02 0.06 0.04 -0.04 1.90 1.97 1x52A5 ARG 38 HB3 -0.00 0.08 0.12 -0.04 1.80 1.95 1x52A5 ARG 38 HG2 0.03 0.04 -0.75 -0.04 1.67 0.95 1x52A5 ARG 38 HG3 0.05 -0.08 -0.24 -0.04 1.67 1.35 1x52A5 ARG 38 HD2 0.01 0.26 -0.41 -0.04 3.22 3.04 1x52A5 ARG 38 HD3 0.06 -0.09 -0.18 -0.04 3.22 2.98 1x52A5 ALA 39 H 0.13 0.38 -0.37 -0.55 8.40 7.99 1x52A5 ALA 39 HA 0.09 0.19 0.90 -0.75 4.34 4.78 1x52A5 ALA 39 HB3 -0.67 -0.01 -0.10 -0.04 1.41 0.59 1x52A5 PHE 40 H 0.49 0.57 0.17 -0.55 8.34 9.02 1x52A5 PHE 40 HA 0.15 0.14 0.57 -0.75 4.62 4.73 1x52A5 PHE 40 HB2 0.08 0.08 0.00 -0.04 3.15 3.27 1x52A5 PHE 40 HB3 0.06 -0.13 -0.22 -0.04 3.06 2.73 1x52A5 PHE 40 HD2 0.02 -0.04 -0.49 -0.04 7.28 6.73 1x52A5 PHE 40 HE2 0.01 0.05 -0.03 -0.04 7.38 7.38 1x52A5 PHE 40 HZ 0.02 0.02 -0.09 -0.04 7.32 7.23 1x52A5 TYR 41 H 0.01 0.25 0.25 -0.55 8.29 8.24 1x52A5 TYR 41 HA 0.06 0.11 0.93 -0.75 4.56 4.90 1x52A5 TYR 41 HB2 0.04 0.08 0.23 -0.04 3.06 3.37 1x52A5 TYR 41 HB3 0.28 0.04 -0.19 -0.04 2.98 3.07 1x52A5 TYR 41 HD2 0.03 0.10 0.02 -0.04 7.15 7.26 1x52A5 TYR 41 HE2 0.00 0.01 -0.00 -0.04 6.85 6.82 1x52A5 GLY 42 H 0.04 0.73 0.30 -0.55 8.43 8.95 1x52A5 GLY 42 HA2 -0.04 0.02 0.47 -0.51 4.01 3.94 1x52A5 GLY 42 HA3 -0.34 0.11 0.72 -0.51 4.01 3.99 1x52A5 LEU 43 H 0.03 0.19 0.12 -0.55 8.37 8.17 1x52A5 LEU 43 HA 0.06 0.07 0.21 -0.75 4.35 3.94 1x52A5 LEU 43 HB2 0.14 0.03 0.12 -0.04 1.64 1.90 1x52A5 LEU 43 HB3 -0.02 -0.02 0.14 -0.04 1.64 1.71 1x52A5 LEU 43 HG -0.10 0.04 -0.21 -0.04 1.64 1.34 1x52A5 LEU 43 HD13 -0.11 -0.00 -0.05 -0.04 0.93 0.73 1x52A5 LEU 43 HD23 -0.37 0.01 0.00 -0.04 0.89 0.49 1x52A5 LYS 44 H -0.06 0.07 -0.25 -0.55 8.42 7.62 1x52A5 LYS 44 HA -0.03 0.07 0.28 -0.75 4.32 3.89 1x52A5 LYS 44 HB2 -0.05 0.02 0.06 -0.04 1.87 1.86 1x52A5 LYS 44 HB3 -0.07 -0.05 0.08 -0.04 1.79 1.71 1x52A5 LYS 44 HG2 -0.07 0.06 -0.27 -0.04 1.46 1.14 1x52A5 LYS 44 HG3 -0.03 0.04 -0.08 -0.04 1.46 1.34 1x52A5 LYS 44 HD2 -0.04 0.06 -0.04 -0.04 1.69 1.63 1x52A5 LYS 44 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1x52A5 LYS 44 HE2 -0.09 -0.05 0.02 -0.04 2.99 2.83 1x52A5 LYS 44 HE3 -0.10 0.01 0.01 -0.04 2.99 2.87 1x52A5 GLN 45 H -0.11 0.18 -0.19 -0.55 8.47 7.80 1x52A5 GLN 45 HA 0.00 0.07 0.44 -0.75 4.36 4.12 1x52A5 GLN 45 HB2 -0.17 0.10 0.02 -0.04 2.15 2.07 1x52A5 GLN 45 HB3 -0.56 -0.00 0.03 -0.04 2.02 1.44 1x52A5 GLN 45 HG2 -0.30 -0.04 0.08 -0.04 2.40 2.10 1x52A5 GLN 45 HG3 -0.33 -0.05 0.17 -0.04 2.39 2.13 1x52A5 GLN 45 HE21 -0.24 -0.15 0.09 -0.04 6.97 6.62 1x52A5 GLN 45 HE22 -0.17 0.06 0.07 -0.04 7.69 7.61 1x52A5 VAL 46 H 0.06 0.50 -0.30 -0.55 8.24 7.95 1x52A5 VAL 46 HA 0.21 0.03 0.14 -0.75 4.13 3.76 1x52A5 VAL 46 HB 0.06 0.05 -0.12 -0.04 2.12 2.06 1x52A5 VAL 46 HG13 0.04 0.00 -0.24 -0.04 0.97 0.73 1x52A5 VAL 46 HG23 0.08 0.04 -0.42 -0.04 0.95 0.61 1x52A5 GLU 47 H 0.04 0.62 -0.26 -0.55 8.60 8.46 1x52A5 GLU 47 HA 0.01 -0.01 0.37 -0.75 4.29 3.90 1x52A5 GLU 47 HB2 0.00 0.17 0.13 -0.04 2.09 2.35 1x52A5 GLU 47 HB3 -0.00 -0.02 0.00 -0.04 1.99 1.93 1x52A5 GLU 47 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.24 1x52A5 GLU 47 HG3 -0.01 0.08 -0.02 -0.04 2.34 2.34 1x52A5 LYS 48 H 0.10 0.47 -0.29 -0.55 8.42 8.15 1x52A5 LYS 48 HA 0.04 0.01 0.43 -0.75 4.32 4.06 1x52A5 LYS 48 HB2 0.09 -0.05 0.11 -0.04 1.87 1.98 1x52A5 LYS 48 HB3 0.23 0.20 0.23 -0.04 1.79 2.42 1x52A5 LYS 48 HG2 0.23 -0.02 -0.03 -0.04 1.46 1.60 1x52A5 LYS 48 HG3 0.16 0.02 -0.28 -0.04 1.46 1.32 1x52A5 LYS 48 HD2 0.07 -0.05 0.01 -0.04 1.69 1.68 1x52A5 LYS 48 HD3 0.09 0.04 -0.03 -0.04 1.68 1.74 1x52A5 LYS 48 HE2 0.05 0.04 -0.09 -0.04 2.99 2.94 1x52A5 LYS 48 HE3 0.04 -0.07 0.10 -0.04 2.99 3.02 1x52A5 ALA 49 H 0.10 0.49 -0.12 -0.55 8.40 8.32 1x52A5 ALA 49 HA -0.30 0.05 0.45 -0.75 4.34 3.79 1x52A5 ALA 49 HB3 -0.49 -0.00 -0.05 -0.04 1.41 0.82 1x52A5 ASN 50 H -0.02 0.55 -0.27 -0.55 8.53 8.24 1x52A5 ASN 50 HA -0.05 0.03 0.55 -0.75 4.76 4.54 1x52A5 ASN 50 HB2 -0.01 -0.04 0.01 -0.04 2.88 2.80 1x52A5 ASN 50 HB3 -0.00 0.15 0.16 -0.04 2.79 3.06 1x52A5 ASN 50 HD21 -0.01 -0.00 -0.28 -0.04 7.03 6.70 1x52A5 ASN 50 HD22 -0.00 -0.03 -0.27 -0.04 7.74 7.40 1x52A5 GLU 51 H -0.01 0.45 -0.11 -0.55 8.60 8.39 1x52A5 GLU 51 HA 0.00 0.01 0.37 -0.75 4.29 3.92 1x52A5 GLU 51 HB2 0.01 0.20 0.16 -0.04 2.09 2.42 1x52A5 GLU 51 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 1x52A5 GLU 51 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 1x52A5 GLU 51 HG3 0.00 0.20 0.12 -0.04 2.34 2.62 1x52A5 ALA 52 H -0.05 0.18 -0.67 -0.55 8.40 7.31 1x52A5 ALA 52 HA 0.06 0.09 0.57 -0.75 4.34 4.30 1x52A5 ALA 52 HB3 -0.07 0.00 0.08 -0.04 1.41 1.39 1x52A5 MET 53 H -0.03 0.44 -0.44 -0.55 8.47 7.89 1x52A5 MET 53 HA -0.02 0.09 0.38 -0.75 4.52 4.21 1x52A5 MET 53 HB2 0.09 0.09 0.01 -0.04 2.15 2.30 1x52A5 MET 53 HB3 0.03 0.00 0.19 -0.04 2.03 2.22 1x52A5 MET 53 HG2 0.03 0.11 -0.30 -0.04 2.63 2.43 1x52A5 MET 53 HG3 0.04 -0.07 -0.07 -0.04 2.56 2.41 1x52A5 MET 53 HE3 0.01 -0.02 0.01 -0.04 2.10 2.06 1x52A5 ALA 54 H -0.20 0.24 -0.33 -0.55 8.40 7.56 1x52A5 ALA 54 HA -0.36 0.16 0.51 -0.75 4.34 3.90 1x52A5 ALA 54 HB3 -1.05 -0.01 -0.01 -0.04 1.41 0.31 1x52A5 ILE 55 H -0.15 0.17 -0.18 -0.55 8.25 7.55 1x52A5 ILE 55 HA -0.12 0.16 0.62 -0.75 4.18 4.08 1x52A5 ILE 55 HB -0.07 0.05 -0.02 -0.04 1.89 1.81 1x52A5 ILE 55 HG12 -0.10 0.03 -0.20 -0.04 1.49 1.17 1x52A5 ILE 55 HG13 -0.15 0.05 -0.33 -0.04 1.21 0.74 1x52A5 ILE 55 HG23 -0.03 0.00 -0.37 -0.04 0.93 0.48 1x52A5 ILE 55 HD13 -0.03 -0.02 -0.20 -0.04 0.88 0.59 1x52A5 ASP 56 H -0.07 0.51 0.41 -0.55 8.40 8.70 1x52A5 ASP 56 HA -0.03 0.19 0.67 -0.75 4.63 4.71 1x52A5 ASP 56 HB2 -0.03 0.04 0.00 -0.04 2.71 2.68 1x52A5 ASP 56 HB3 -0.02 -0.01 -0.05 -0.04 2.70 2.59 1x52A5 THR 57 H -0.01 0.35 0.16 -0.55 8.28 8.24 1x52A5 THR 57 HA -0.01 0.28 0.75 -0.75 4.39 4.66 1x52A5 THR 57 HB 0.03 -0.06 0.00 -0.04 4.32 4.25 1x52A5 THR 57 HG23 0.02 -0.02 -0.26 -0.04 1.22 0.91 1x52A5 LEU 58 H -0.03 0.71 0.23 -0.55 8.37 8.73 1x52A5 LEU 58 HA -0.06 0.15 0.99 -0.75 4.35 4.67 1x52A5 LEU 58 HB2 -0.03 0.03 -0.04 -0.04 1.64 1.56 1x52A5 LEU 58 HB3 -0.04 0.05 0.17 -0.04 1.64 1.77 1x52A5 LEU 58 HG -0.09 -0.05 -0.44 -0.04 1.64 1.02 1x52A5 LEU 58 HD13 -0.02 0.04 -0.12 -0.04 0.93 0.79 1x52A5 LEU 58 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 1x52A5 LEU 59 H -0.19 0.82 0.32 -0.55 8.37 8.77 1x52A5 LEU 59 HA -0.27 0.16 0.83 -0.75 4.35 4.31 1x52A5 LEU 59 HB2 -0.70 -0.07 -0.13 -0.04 1.64 0.70 1x52A5 LEU 59 HB3 -0.60 -0.05 -0.09 -0.04 1.64 0.85 1x52A5 LEU 59 HG -0.43 0.05 -0.27 -0.04 1.64 0.95 1x52A5 LEU 59 HD13 -0.42 -0.00 -0.22 -0.04 0.93 0.24 1x52A5 LEU 59 HD23 -0.03 0.02 -0.33 -0.04 0.89 0.50 1x52A5 ILE 60 H -0.38 0.58 0.29 -0.55 8.25 8.19 1x52A5 ILE 60 HA -0.31 0.25 0.84 -0.75 4.18 4.20 1x52A5 ILE 60 HB -0.14 0.06 -0.15 -0.04 1.89 1.62 1x52A5 ILE 60 HG12 -0.18 0.06 0.01 -0.04 1.49 1.34 1x52A5 ILE 60 HG13 -0.21 0.07 0.20 -0.04 1.21 1.23 1x52A5 ILE 60 HG23 -0.18 0.03 -0.07 -0.04 0.93 0.67 1x52A5 ILE 60 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.68 1x52A5 SER 61 H -0.24 0.78 0.31 -0.55 8.46 8.77 1x52A5 SER 61 HA -0.03 0.05 0.77 -0.75 4.49 4.52 1x52A5 SER 61 HB2 -0.11 0.15 0.23 -0.04 3.95 4.18 1x52A5 SER 61 HB3 -0.08 -0.08 0.15 -0.04 3.93 3.89 1x52A5 ASP 62 H 0.04 0.64 0.35 -0.55 8.40 8.87 1x52A5 ASP 62 HA 0.10 0.10 0.37 -0.75 4.63 4.45 1x52A5 ASP 62 HB2 0.14 0.08 0.06 -0.04 2.71 2.96 1x52A5 ASP 62 HB3 0.05 0.10 0.05 -0.04 2.70 2.85 1x52A5 GLU 63 H 0.02 0.03 -0.18 -0.55 8.60 7.92 1x52A5 GLU 63 HA -0.00 0.11 0.23 -0.75 4.29 3.87 1x52A5 GLU 63 HB2 -0.05 0.08 -0.00 -0.04 2.09 2.08 1x52A5 GLU 63 HB3 -0.01 -0.02 0.07 -0.04 1.99 1.99 1x52A5 GLU 63 HG2 -0.02 -0.22 -0.02 -0.04 2.34 2.04 1x52A5 GLU 63 HG3 -0.05 0.12 -0.06 -0.04 2.34 2.30 1x52A5 LEU 64 H -0.08 0.34 -0.41 -0.55 8.37 7.67 1x52A5 LEU 64 HA -0.04 0.05 0.57 -0.75 4.35 4.18 1x52A5 LEU 64 HB2 -0.46 0.11 0.12 -0.04 1.64 1.37 1x52A5 LEU 64 HB3 -1.67 -0.02 0.03 -0.04 1.64 -0.05 1x52A5 LEU 64 HG -0.19 -0.10 0.06 -0.04 1.64 1.38 1x52A5 LEU 64 HD13 -0.32 0.06 -0.13 -0.04 0.93 0.50 1x52A5 LEU 64 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 1x52A5 PHE 65 H 0.07 0.30 -0.01 -0.55 8.34 8.15 1x52A5 PHE 65 HA 0.02 0.01 0.44 -0.75 4.62 4.34 1x52A5 PHE 65 HB2 -0.05 -0.03 0.04 -0.04 3.15 3.07 1x52A5 PHE 65 HB3 -0.02 0.07 0.14 -0.04 3.06 3.20 1x52A5 PHE 65 HD2 0.01 -0.03 -0.07 -0.04 7.28 7.15 1x52A5 PHE 65 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 1x52A5 PHE 65 HZ 0.01 0.03 -0.04 -0.04 7.32 7.28 1x52A5 ARG 66 H 0.09 0.44 -0.45 -0.55 8.46 7.98 1x52A5 ARG 66 HA -0.08 0.13 0.59 -0.75 4.34 4.23 1x52A5 ARG 66 HB2 0.02 -0.04 -0.09 -0.04 1.90 1.74 1x52A5 ARG 66 HB3 0.00 -0.02 0.06 -0.04 1.80 1.80 1x52A5 ARG 66 HG2 0.11 -0.00 -0.24 -0.04 1.67 1.50 1x52A5 ARG 66 HG3 0.11 -0.07 -0.25 -0.04 1.67 1.41 1x52A5 ARG 66 HD2 0.04 -0.05 -0.08 -0.04 3.22 3.09 1x52A5 ARG 66 HD3 0.03 0.05 -0.06 -0.04 3.22 3.21 1x52A5 HIS 67 H 0.14 0.37 -0.40 -0.55 8.41 7.98 1x52A5 HIS 67 HA 0.02 0.11 0.24 -0.75 4.63 4.25 1x52A5 HIS 67 HB2 0.13 0.18 0.25 -0.04 3.26 3.78 1x52A5 HIS 67 HB3 0.13 -0.06 0.09 -0.04 3.20 3.32 1x52A5 HIS 67 HD2 0.12 0.02 0.04 -0.04 6.97 7.10 1x52A5 HIS 67 HE1 0.05 0.03 0.05 -0.04 7.75 7.83 1x52A5 GLN 68 H -0.31 0.08 0.17 -0.55 8.47 7.86 1x52A5 GLN 68 HA 0.01 0.16 0.41 -0.75 4.36 4.19 1x52A5 GLN 68 HB2 -0.01 0.02 0.10 -0.04 2.15 2.21 1x52A5 GLN 68 HB3 -0.09 0.04 0.15 -0.04 2.02 2.08 1x52A5 GLN 68 HG2 -0.12 0.03 0.06 -0.04 2.40 2.33 1x52A5 GLN 68 HG3 -0.38 -0.09 0.15 -0.04 2.39 2.03 1x52A5 GLN 68 HE21 0.01 0.03 -0.07 -0.04 6.97 6.91 1x52A5 GLN 68 HE22 0.05 -0.02 -0.08 -0.04 7.69 7.60 1x52A5 ASP 69 H 0.66 0.02 -0.20 -0.55 8.40 8.33 1x52A5 ASP 69 HA 0.09 0.11 0.63 -0.75 4.63 4.70 1x52A5 ASP 69 HB2 0.16 0.10 0.11 -0.04 2.71 3.04 1x52A5 ASP 69 HB3 0.07 -0.05 0.13 -0.04 2.70 2.81 1x52A5 VAL 70 H 0.03 0.19 0.18 -0.55 8.24 8.09 1x52A5 VAL 70 HA 0.02 0.19 0.41 -0.75 4.13 3.99 1x52A5 VAL 70 HB 0.00 -0.05 0.14 -0.04 2.12 2.17 1x52A5 VAL 70 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.86 1x52A5 VAL 70 HG23 0.01 0.04 0.06 -0.04 0.95 1.02 1x52A5 ALA 71 H -0.01 0.03 -0.19 -0.55 8.40 7.68 1x52A5 ALA 71 HA -0.04 0.15 0.29 -0.75 4.34 3.99 1x52A5 ALA 71 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 1x52A5 THR 72 H -0.09 0.02 -0.12 -0.55 8.28 7.55 1x52A5 THR 72 HA -0.23 0.07 0.43 -0.75 4.39 3.90 1x52A5 THR 72 HB -0.36 -0.03 0.12 -0.04 4.32 4.00 1x52A5 THR 72 HG23 -0.56 0.01 -0.02 -0.04 1.22 0.61 1x52A5 ARG 73 H -0.01 0.60 -0.18 -0.55 8.46 8.32 1x52A5 ARG 73 HA 0.25 0.05 0.52 -0.75 4.34 4.40 1x52A5 ARG 73 HB2 0.13 0.19 0.04 -0.04 1.90 2.21 1x52A5 ARG 73 HB3 0.03 0.04 0.08 -0.04 1.80 1.91 1x52A5 ARG 73 HG2 -0.04 -0.10 -0.16 -0.04 1.67 1.33 1x52A5 ARG 73 HG3 0.05 -0.04 -0.12 -0.04 1.67 1.52 1x52A5 ARG 73 HD2 0.00 0.13 -0.42 -0.04 3.22 2.89 1x52A5 ARG 73 HD3 -0.02 -0.06 -0.10 -0.04 3.22 3.00 1x52A5 SER 74 H -0.03 0.66 -0.20 -0.55 8.46 8.35 1x52A5 SER 74 HA -0.03 -0.04 0.35 -0.75 4.49 4.02 1x52A5 SER 74 HB2 -0.04 0.16 0.23 -0.04 3.95 4.25 1x52A5 SER 74 HB3 -0.04 -0.05 0.05 -0.04 3.93 3.84 1x52A5 ARG 75 H -0.13 0.38 -0.58 -0.55 8.46 7.57 1x52A5 ARG 75 HA -0.10 0.08 0.75 -0.75 4.34 4.31 1x52A5 ARG 75 HB2 -0.49 0.10 0.23 -0.04 1.90 1.69 1x52A5 ARG 75 HB3 -0.28 -0.06 0.03 -0.04 1.80 1.45 1x52A5 ARG 75 HG2 -0.14 0.00 0.02 -0.04 1.67 1.51 1x52A5 ARG 75 HG3 -0.16 0.10 -0.00 -0.04 1.67 1.57 1x52A5 ARG 75 HD2 -0.28 -0.05 0.05 -0.04 3.22 2.90 1x52A5 ARG 75 HD3 -0.24 -0.03 0.00 -0.04 3.22 2.91 1x52A5 TYR 76 H -0.29 0.40 0.13 -0.55 8.29 7.97 1x52A5 TYR 76 HA 0.02 -0.04 0.25 -0.75 4.56 4.05 1x52A5 TYR 76 HB2 0.04 0.22 0.18 -0.04 3.06 3.46 1x52A5 TYR 76 HB3 0.11 -0.08 -0.10 -0.04 2.98 2.87 1x52A5 TYR 76 HD2 0.01 0.06 -0.02 -0.04 7.15 7.16 1x52A5 TYR 76 HE2 -0.07 -0.07 -0.02 -0.04 6.85 6.65 1x52A5 VAL 77 H 0.11 0.70 0.01 -0.55 8.24 8.50 1x52A5 VAL 77 HA 0.22 -0.02 0.35 -0.75 4.13 3.93 1x52A5 VAL 77 HB -0.04 -0.04 0.05 -0.04 2.12 2.05 1x52A5 VAL 77 HG13 -0.25 0.04 0.07 -0.04 0.97 0.78 1x52A5 VAL 77 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.82 1x52A5 ARG 78 H 0.03 0.32 -0.47 -0.55 8.46 7.78 1x52A5 ARG 78 HA 0.02 0.00 0.46 -0.75 4.34 4.08 1x52A5 ARG 78 HB2 -0.01 0.20 0.23 -0.04 1.90 2.28 1x52A5 ARG 78 HB3 -0.00 -0.06 0.01 -0.04 1.80 1.70 1x52A5 ARG 78 HG2 0.00 -0.08 0.06 -0.04 1.67 1.61 1x52A5 ARG 78 HG3 -0.01 0.15 0.13 -0.04 1.67 1.90 1x52A5 ARG 78 HD2 -0.02 0.04 0.07 -0.04 3.22 3.27 1x52A5 ARG 78 HD3 -0.01 -0.04 0.03 -0.04 3.22 3.15 1x52A5 LEU 79 H 0.03 0.63 -0.05 -0.55 8.37 8.43 1x52A5 LEU 79 HA 0.02 0.04 0.43 -0.75 4.35 4.09 1x52A5 LEU 79 HB2 0.01 -0.01 0.01 -0.04 1.64 1.61 1x52A5 LEU 79 HB3 0.07 0.10 0.08 -0.04 1.64 1.85 1x52A5 LEU 79 HG 0.05 0.01 -0.31 -0.04 1.64 1.34 1x52A5 LEU 79 HD13 0.01 0.01 -0.12 -0.04 0.93 0.78 1x52A5 LEU 79 HD23 0.06 -0.03 -0.15 -0.04 0.89 0.73 1x52A5 VAL 80 H 0.11 0.70 -0.10 -0.55 8.24 8.40 1x52A5 VAL 80 HA 0.04 0.01 0.30 -0.75 4.13 3.72 1x52A5 VAL 80 HB 0.24 0.10 0.10 -0.04 2.12 2.51 1x52A5 VAL 80 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 1x52A5 VAL 80 HG23 0.16 -0.02 -0.07 -0.04 0.95 0.97 1x52A5 ASP 81 H 0.08 0.54 -0.22 -0.55 8.40 8.26 1x52A5 ASP 81 HA 0.05 0.03 0.63 -0.75 4.63 4.59 1x52A5 ASP 81 HB2 0.05 0.18 0.22 -0.04 2.71 3.11 1x52A5 ASP 81 HB3 0.03 -0.03 0.03 -0.04 2.70 2.69 1x52A5 SER 82 H 0.03 0.66 -0.03 -0.55 8.46 8.57 1x52A5 SER 82 HA 0.01 -0.02 0.37 -0.75 4.49 4.10 1x52A5 SER 82 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 1x52A5 SER 82 HB3 0.01 0.06 0.16 -0.04 3.93 4.11 1x52A5 VAL 83 H 0.01 0.51 -0.35 -0.55 8.24 7.86 1x52A5 VAL 83 HA -0.01 0.08 0.51 -0.75 4.13 3.95 1x52A5 VAL 83 HB -0.00 0.09 -0.00 -0.04 2.12 2.16 1x52A5 VAL 83 HG13 -0.02 0.01 -0.35 -0.04 0.97 0.57 1x52A5 VAL 83 HG23 -0.01 -0.00 -0.09 -0.04 0.95 0.81 1x52A5 LYS 84 H 0.01 0.30 -0.36 -0.55 8.42 7.82 1x52A5 LYS 84 HA 0.00 0.26 0.54 -0.75 4.32 4.37 1x52A5 LYS 84 HB2 0.01 0.10 0.19 -0.04 1.87 2.13 1x52A5 LYS 84 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 1x52A5 LYS 84 HG2 0.00 0.02 0.06 -0.04 1.46 1.50 1x52A5 LYS 84 HG3 0.01 0.13 0.11 -0.04 1.46 1.67 1x52A5 LYS 84 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 1x52A5 LYS 84 HD3 0.01 -0.02 0.03 -0.04 1.68 1.67 1x52A5 LYS 84 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 1x52A5 LYS 84 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1x52A5 GLU 85 H 0.01 0.46 -0.05 -0.55 8.60 8.47 1x52A5 GLU 85 HA 0.01 -0.02 0.41 -0.75 4.29 3.94 1x52A5 GLU 85 HB2 0.01 0.14 0.16 -0.04 2.09 2.35 1x52A5 GLU 85 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1x52A5 GLU 85 HG2 0.01 0.10 0.00 -0.04 2.34 2.41 1x52A5 GLU 85 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.22 1x52A5 ASN 86 H -0.00 0.45 -0.37 -0.55 8.53 8.07 1x52A5 ASN 86 HA 0.00 0.05 0.53 -0.75 4.76 4.59 1x52A5 ASN 86 HB2 -0.01 -0.01 0.16 -0.04 2.88 2.97 1x52A5 ASN 86 HB3 -0.01 -0.06 0.22 -0.04 2.79 2.90 1x52A5 ASN 86 HD21 -0.01 0.23 0.11 -0.04 7.03 7.31 1x52A5 ASN 86 HD22 -0.00 -0.12 -0.08 -0.04 7.74 7.50 1x52A5 ALA 87 H 0.00 0.32 -0.69 -0.55 8.40 7.48 1x52A5 ALA 87 HA 0.00 0.02 0.30 -0.75 4.34 3.91 1x52A5 ALA 87 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 1x52A5 GLY 88 H -0.01 0.52 -0.16 -0.55 8.43 8.24 1x52A5 GLY 88 HA2 -0.02 0.17 0.83 -0.51 4.01 4.48 1x52A5 GLY 88 HA3 -0.02 -0.03 0.09 -0.51 4.01 3.53 1x52A5 THR 89 H -0.01 0.74 0.22 -0.55 8.28 8.68 1x52A5 THR 89 HA -0.01 0.08 0.71 -0.75 4.39 4.41 1x52A5 THR 89 HB -0.00 -0.03 0.17 -0.04 4.32 4.41 1x52A5 THR 89 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.06 1x52A5 VAL 90 H -0.02 0.17 0.16 -0.55 8.24 8.00 1x52A5 VAL 90 HA -0.05 0.17 0.87 -0.75 4.13 4.37 1x52A5 VAL 90 HB -0.05 -0.03 0.10 -0.04 2.12 2.10 1x52A5 VAL 90 HG13 -0.14 -0.03 -0.18 -0.04 0.97 0.57 1x52A5 VAL 90 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.83 1x52A5 ARG 91 H -0.07 0.69 0.29 -0.55 8.46 8.82 1x52A5 ARG 91 HA -0.00 0.07 0.74 -0.75 4.34 4.40 1x52A5 ARG 91 HB2 0.03 0.10 0.10 -0.04 1.90 2.09 1x52A5 ARG 91 HB3 0.26 -0.13 -0.07 -0.04 1.80 1.82 1x52A5 ARG 91 HG2 0.01 0.04 -0.53 -0.04 1.67 1.16 1x52A5 ARG 91 HG3 0.07 -0.03 -0.21 -0.04 1.67 1.46 1x52A5 ARG 91 HD2 0.06 -0.13 -0.22 -0.04 3.22 2.89 1x52A5 ARG 91 HD3 0.02 0.04 0.02 -0.04 3.22 3.25 1x52A5 ILE 92 H -0.02 0.26 0.09 -0.55 8.25 8.03 1x52A5 ILE 92 HA -0.12 0.32 0.95 -0.75 4.18 4.58 1x52A5 ILE 92 HB -0.19 -0.00 0.09 -0.04 1.89 1.74 1x52A5 ILE 92 HG12 -0.63 0.04 -0.10 -0.04 1.49 0.76 1x52A5 ILE 92 HG13 -0.33 -0.05 -0.44 -0.04 1.21 0.35 1x52A5 ILE 92 HG23 -0.20 -0.02 -0.11 -0.04 0.93 0.56 1x52A5 ILE 92 HD13 -0.94 0.02 -0.08 -0.04 0.88 -0.16 1x52A5 PHE 93 H 0.11 0.71 0.31 -0.55 8.34 8.92 1x52A5 PHE 93 HA -0.08 0.08 0.72 -0.75 4.62 4.59 1x52A5 PHE 93 HB2 -0.06 -0.04 0.02 -0.04 3.15 3.04 1x52A5 PHE 93 HB3 -0.02 -0.02 -0.23 -0.04 3.06 2.75 1x52A5 PHE 93 HD2 -0.06 -0.04 -0.61 -0.04 7.28 6.53 1x52A5 PHE 93 HE2 -0.08 0.08 -0.14 -0.04 7.38 7.19 1x52A5 PHE 93 HZ -0.11 0.07 -0.14 -0.04 7.32 7.10 1x52A5 SER 94 H -0.02 0.18 0.13 -0.55 8.46 8.20 1x52A5 SER 94 HA 0.04 0.09 0.69 -0.75 4.49 4.56 1x52A5 SER 94 HB2 -0.01 -0.05 0.19 -0.04 3.95 4.04 1x52A5 SER 94 HB3 0.02 0.03 0.09 -0.04 3.93 4.03 1x52A5 SER 95 H 0.06 0.19 0.27 -0.55 8.46 8.43 1x52A5 SER 95 HA 0.08 0.04 0.36 -0.75 4.49 4.22 1x52A5 SER 95 HB2 0.03 0.07 0.07 -0.04 3.95 4.09 1x52A5 SER 95 HB3 0.03 0.11 0.09 -0.04 3.93 4.12 1x52A5 LEU 96 H 0.05 0.01 -0.29 -0.55 8.37 7.60 1x52A5 LEU 96 HA 0.03 0.13 0.40 -0.75 4.35 4.15 1x52A5 LEU 96 HB2 0.05 -0.07 -0.03 -0.04 1.64 1.55 1x52A5 LEU 96 HB3 0.04 0.06 -0.01 -0.04 1.64 1.69 1x52A5 LEU 96 HG 0.03 0.04 0.00 -0.04 1.64 1.67 1x52A5 LEU 96 HD13 0.02 0.03 -0.00 -0.04 0.93 0.94 1x52A5 LEU 96 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.84 1x52A5 HIS 97 H 0.14 0.34 -0.30 -0.55 8.41 8.05 1x52A5 HIS 97 HA -0.01 0.14 0.65 -0.75 4.63 4.66 1x52A5 HIS 97 HB2 -0.03 -0.01 0.12 -0.04 3.26 3.30 1x52A5 HIS 97 HB3 -0.04 0.00 0.08 -0.04 3.20 3.19 1x52A5 HIS 97 HD2 -0.03 0.07 0.04 -0.04 6.97 7.00 1x52A5 HIS 97 HE1 -0.08 0.07 -0.02 -0.04 7.75 7.67 1x52A5 VAL 98 H -0.42 0.23 0.14 -0.55 8.24 7.64 1x52A5 VAL 98 HA -0.04 0.11 0.23 -0.75 4.13 3.68 1x52A5 VAL 98 HB -0.16 0.07 0.13 -0.04 2.12 2.12 1x52A5 VAL 98 HG13 -0.20 -0.00 -0.09 -0.04 0.97 0.64 1x52A5 VAL 98 HG23 -0.03 0.03 0.03 -0.04 0.95 0.93 1x52A5 SER 99 H 0.07 0.03 -0.59 -0.55 8.46 7.42 1x52A5 SER 99 HA 0.11 0.12 0.51 -0.75 4.49 4.47 1x52A5 SER 99 HB2 -0.57 0.05 -0.09 -0.04 3.95 3.30 1x52A5 SER 99 HB3 -0.05 0.03 -0.00 -0.04 3.93 3.87 1x52A5 GLY 100 H 0.15 0.65 -0.15 -0.55 8.43 8.53 1x52A5 GLY 100 HA2 0.21 -0.00 0.38 -0.51 4.01 4.08 1x52A5 GLY 100 HA3 0.12 0.12 0.28 -0.51 4.01 4.02 1x52A5 GLU 101 H 0.07 0.16 -0.28 -0.55 8.60 8.00 1x52A5 GLU 101 HA 0.04 0.06 0.33 -0.75 4.29 3.97 1x52A5 GLU 101 HB2 0.03 0.10 0.08 -0.04 2.09 2.26 1x52A5 GLU 101 HB3 0.03 0.03 0.01 -0.04 1.99 2.02 1x52A5 GLU 101 HG2 0.03 -0.00 -0.06 -0.04 2.34 2.26 1x52A5 GLU 101 HG3 0.02 -0.01 -0.06 -0.04 2.34 2.24 1x52A5 GLN 102 H 0.10 0.53 -0.10 -0.55 8.47 8.46 1x52A5 GLN 102 HA 0.16 0.08 0.54 -0.75 4.36 4.37 1x52A5 GLN 102 HB2 0.18 0.02 0.18 -0.04 2.15 2.49 1x52A5 GLN 102 HB3 0.32 0.02 -0.03 -0.04 2.02 2.28 1x52A5 GLN 102 HG2 0.20 0.03 0.00 -0.04 2.40 2.59 1x52A5 GLN 102 HG3 0.10 -0.00 0.01 -0.04 2.39 2.46 1x52A5 GLN 102 HE21 0.10 -0.04 -0.08 -0.04 6.97 6.91 1x52A5 GLN 102 HE22 0.17 0.05 -0.06 -0.04 7.69 7.81 1x52A5 LEU 103 H 0.14 0.56 -0.22 -0.55 8.37 8.30 1x52A5 LEU 103 HA -0.07 0.09 0.24 -0.75 4.35 3.86 1x52A5 LEU 103 HB2 -0.03 0.13 -0.00 -0.04 1.64 1.69 1x52A5 LEU 103 HB3 -0.08 0.03 -0.05 -0.04 1.64 1.50 1x52A5 LEU 103 HG -0.23 -0.20 -0.35 -0.04 1.64 0.83 1x52A5 LEU 103 HD13 -0.43 0.03 -0.19 -0.04 0.93 0.30 1x52A5 LEU 103 HD23 -0.79 0.02 -0.44 -0.04 0.89 -0.35 1x52A5 SER 104 H 0.04 0.49 -0.33 -0.55 8.46 8.11 1x52A5 SER 104 HA 0.02 -0.02 0.08 -0.75 4.49 3.81 1x52A5 SER 104 HB2 0.03 0.05 0.05 -0.04 3.95 4.04 1x52A5 SER 104 HB3 0.04 0.23 0.11 -0.04 3.93 4.28 1x52A5 GLN 105 H 0.06 0.42 -0.33 -0.55 8.47 8.06 1x52A5 GLN 105 HA 0.04 0.02 0.43 -0.75 4.36 4.09 1x52A5 GLN 105 HB2 0.09 0.21 0.08 -0.04 2.15 2.49 1x52A5 GLN 105 HB3 0.04 -0.02 0.03 -0.04 2.02 2.02 1x52A5 GLN 105 HG2 0.03 -0.06 0.06 -0.04 2.40 2.39 1x52A5 GLN 105 HG3 0.06 0.13 0.12 -0.04 2.39 2.65 1x52A5 GLN 105 HE21 0.19 0.42 0.22 -0.04 6.97 7.75 1x52A5 GLN 105 HE22 0.10 -0.09 0.04 -0.04 7.69 7.70 1x52A5 LEU 106 H 0.04 0.38 -0.59 -0.55 8.37 7.66 1x52A5 LEU 106 HA 0.08 0.14 0.59 -0.75 4.35 4.41 1x52A5 LEU 106 HB2 -0.01 0.02 0.11 -0.04 1.64 1.72 1x52A5 LEU 106 HB3 0.15 -0.04 0.16 -0.04 1.64 1.87 1x52A5 LEU 106 HG 0.06 0.01 -0.12 -0.04 1.64 1.55 1x52A5 LEU 106 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 1x52A5 LEU 106 HD23 -0.26 0.03 -0.11 -0.04 0.89 0.51 1x52A5 THR 107 H 0.10 0.50 -0.44 -0.55 8.28 7.90 1x52A5 THR 107 HA 0.07 0.10 0.36 -0.75 4.39 4.17 1x52A5 THR 107 HB 0.08 -0.05 0.20 -0.04 4.32 4.51 1x52A5 THR 107 HG23 0.12 -0.00 -0.12 -0.04 1.22 1.18 1x52A5 GLY 108 H 0.01 0.47 -0.75 -0.55 8.43 7.61 1x52A5 GLY 108 HA2 -0.09 -0.06 -0.14 -0.51 4.01 3.20 1x52A5 GLY 108 HA3 -0.07 0.00 0.52 -0.51 4.01 3.94 1x52A5 VAL 109 H -0.04 0.46 0.04 -0.55 8.24 8.15 1x52A5 VAL 109 HA -0.20 0.26 0.71 -0.75 4.13 4.14 1x52A5 VAL 109 HB -0.09 -0.01 -0.07 -0.04 2.12 1.90 1x52A5 VAL 109 HG13 0.11 -0.03 -0.07 -0.04 0.97 0.95 1x52A5 VAL 109 HG23 0.02 0.03 -0.02 -0.04 0.95 0.93 1x52A5 ALA 110 H -0.23 0.81 0.38 -0.55 8.40 8.81 1x52A5 ALA 110 HA -0.01 0.09 0.65 -0.75 4.34 4.32 1x52A5 ALA 110 HB3 -0.58 0.03 0.01 -0.04 1.41 0.84 1x52A5 ALA 111 H 0.19 0.68 0.33 -0.55 8.40 9.05 1x52A5 ALA 111 HA -0.02 0.06 0.78 -0.75 4.34 4.40 1x52A5 ALA 111 HB3 0.03 0.01 -0.03 -0.04 1.41 1.37 1x52A5 ILE 112 H 0.10 0.63 0.40 -0.55 8.25 8.83 1x52A5 ILE 112 HA 0.18 0.26 0.91 -0.75 4.18 4.77 1x52A5 ILE 112 HB 0.07 -0.13 0.17 -0.04 1.89 1.96 1x52A5 ILE 112 HG12 0.24 0.05 0.03 -0.04 1.49 1.77 1x52A5 ILE 112 HG13 0.29 -0.11 0.02 -0.04 1.21 1.37 1x52A5 ILE 112 HG23 0.04 0.04 -0.04 -0.04 0.93 0.93 1x52A5 ILE 112 HD13 0.12 0.03 -0.01 -0.04 0.88 0.97 1x52A5 LEU 113 H -0.00 0.67 0.36 -0.55 8.37 8.85 1x52A5 LEU 113 HA -0.17 0.23 0.99 -0.75 4.35 4.64 1x52A5 LEU 113 HB2 -0.13 -0.00 0.02 -0.04 1.64 1.48 1x52A5 LEU 113 HB3 -0.38 0.02 0.03 -0.04 1.64 1.27 1x52A5 LEU 113 HG -0.11 -0.06 -0.41 -0.04 1.64 1.02 1x52A5 LEU 113 HD13 -0.50 -0.01 -0.13 -0.04 0.93 0.25 1x52A5 LEU 113 HD23 -0.44 -0.02 -0.27 -0.04 0.89 0.12 1x52A5 ARG 114 H -0.28 0.69 0.33 -0.55 8.46 8.66 1x52A5 ARG 114 HA -0.02 0.01 0.54 -0.75 4.34 4.13 1x52A5 ARG 114 HB2 -0.19 -0.02 0.19 -0.04 1.90 1.85 1x52A5 ARG 114 HB3 0.13 -0.04 0.06 -0.04 1.80 1.91 1x52A5 ARG 114 HG2 -0.04 -0.10 0.04 -0.04 1.67 1.53 1x52A5 ARG 114 HG3 -0.12 0.17 0.05 -0.04 1.67 1.73 1x52A5 ARG 114 HD2 0.01 0.11 -0.01 -0.04 3.22 3.29 1x52A5 ARG 114 HD3 0.10 -0.00 0.03 -0.04 3.22 3.31 1x52A5 PHE 115 H -0.52 0.12 0.03 -0.55 8.34 7.42 1x52A5 PHE 115 HA -0.01 0.19 0.75 -0.75 4.62 4.79 1x52A5 PHE 115 HB2 -0.01 0.07 -0.05 -0.04 3.15 3.12 1x52A5 PHE 115 HB3 -0.01 0.00 -0.12 -0.04 3.06 2.89 1x52A5 PHE 115 HD2 -0.03 0.00 -0.23 -0.04 7.28 6.99 1x52A5 PHE 115 HE2 -0.03 0.02 -0.02 -0.04 7.38 7.30 1x52A5 PHE 115 HZ -0.03 0.26 0.02 -0.04 7.32 7.52 1x52A5 PRO 116 HA 0.09 0.22 0.19 -0.51 4.44 4.43 1x52A5 PRO 116 HB2 0.09 0.04 -0.00 -0.04 2.28 2.37 1x52A5 PRO 116 HB3 0.08 -0.04 -0.04 -0.04 2.02 1.98 1x52A5 PRO 116 HG2 0.09 0.02 0.10 -0.04 2.03 2.20 1x52A5 PRO 116 HG3 0.07 0.02 0.05 -0.04 2.03 2.13 1x52A5 PRO 116 HD2 0.18 0.08 0.12 -0.04 3.68 4.01 1x52A5 PRO 116 HD3 0.12 0.15 0.16 -0.04 3.65 4.05 1x52A5 VAL 117 H 0.07 0.40 0.24 -0.55 8.24 8.40 1x52A5 VAL 117 HA 0.20 0.07 0.07 -0.75 4.13 3.72 1x52A5 VAL 117 HB 0.06 -0.04 0.06 -0.04 2.12 2.16 1x52A5 VAL 117 HG13 0.06 0.01 -0.23 -0.04 0.97 0.76 1x52A5 VAL 117 HG23 -0.47 0.04 0.04 -0.04 0.95 0.52 1x52A5 PRO 118 HA 0.08 0.09 0.57 -0.51 4.44 4.67 1x52A5 PRO 118 HB2 0.05 -0.02 0.13 -0.04 2.28 2.40 1x52A5 PRO 118 HB3 0.04 0.02 0.14 -0.04 2.02 2.18 1x52A5 PRO 118 HG2 0.07 0.00 0.16 -0.04 2.03 2.22 1x52A5 PRO 118 HG3 0.05 0.02 0.09 -0.04 2.03 2.15 1x52A5 PRO 118 HD2 0.17 0.06 0.13 -0.04 3.68 4.00 1x52A5 PRO 118 HD3 0.15 0.19 0.14 -0.04 3.65 4.08 1x52A5 SER 119 H 0.10 0.38 0.26 -0.55 8.46 8.65 1x52A5 SER 119 HA 0.07 0.07 0.45 -0.75 4.49 4.32 1x52A5 SER 119 HB2 0.20 0.05 -0.11 -0.04 3.95 4.05 1x52A5 SER 119 HB3 0.11 -0.06 0.14 -0.04 3.93 4.08 1x52A5 GLY 120 H 0.04 0.16 0.15 -0.55 8.43 8.24 1x52A5 GLY 120 HA2 0.03 0.14 0.56 -0.51 4.01 4.23 1x52A5 GLY 120 HA3 0.02 0.03 0.39 -0.51 4.01 3.94 1x52A5 PRO 121 HA -0.03 0.05 0.51 -0.51 4.44 4.46 1x52A5 PRO 121 HB2 -0.01 0.15 -0.04 -0.04 2.28 2.34 1x52A5 PRO 121 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1x52A5 PRO 121 HG2 0.00 0.03 0.01 -0.04 2.03 2.04 1x52A5 PRO 121 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1x52A5 PRO 121 HD2 0.01 0.08 0.23 -0.04 3.68 3.95 1x52A5 PRO 121 HD3 0.01 0.14 0.17 -0.04 3.65 3.93 1x52A5 SER 122 H -0.04 0.05 0.14 -0.55 8.46 8.06 1x52A5 SER 122 HA -0.02 0.16 0.53 -0.75 4.49 4.41 1x52A5 SER 122 HB2 -0.03 -0.03 0.06 -0.04 3.95 3.91 1x52A5 SER 122 HB3 -0.03 0.12 -0.01 -0.04 3.93 3.97 1x52A5 SER 123 H -0.06 0.02 0.17 -0.55 8.46 8.05 1x52A5 SER 123 HA -0.01 0.06 0.44 -0.75 4.49 4.23 1x52A5 SER 123 HB2 -0.02 0.06 0.04 -0.04 3.95 3.99 1x52A5 SER 123 HB3 -0.00 -0.04 0.15 -0.04 3.93 4.00 1x52A5 GLY 124 H 0.02 0.06 0.08 -0.55 8.43 8.04 1x52A5 GLY 124 HA2 0.03 0.04 0.17 -0.51 4.01 3.73 1x52A5 GLY 124 HA3 0.02 0.20 0.33 -0.51 4.01 4.05