============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 9 0.900 -5.177 20.839 -7.569 -99.200 -91.000 PHE 27 1.000 0.998 -10.150 6.509 -99.200 -91.000 TYR 34 0.840 -1.253 -11.126 -4.809 -99.200 -91.000 TRP 58 1.040 6.301 -7.646 -2.728 -99.200 -91.000 TRP6 58 1.020 5.391 -7.839 -0.572 -99.200 -91.000 PHE 62 1.000 2.891 -1.098 -7.088 -99.200 -91.000 PHE 64 1.000 -2.001 3.541 -7.491 -99.200 -91.000 PHE 78 1.000 -5.516 -9.839 -1.806 -99.200 -91.000 PHE 100 1.000 -2.955 13.489 -1.654 -99.200 -91.000 TYR 110 0.840 1.949 3.749 5.611 -99.200 -91.000 TYR 118 0.840 -0.565 -4.425 14.374 -99.200 -91.000 TRP 123 1.040 8.396 -1.213 7.617 -99.200 -91.000 TRP6 123 1.020 9.813 0.485 8.405 -99.200 -91.000 PHE 128 1.000 -0.068 15.169 -4.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfjA9 GLY 1 HA2 0.00 -0.14 0.22 -0.51 4.01 3.58 1wfjA9 GLY 1 HA3 0.00 -0.06 0.18 -0.51 4.01 3.62 1wfjA9 SER 2 H 0.00 0.01 0.05 -0.55 8.46 7.97 1wfjA9 SER 2 HA 0.01 -0.03 0.36 -0.75 4.49 4.07 1wfjA9 SER 2 HB2 0.00 0.07 -0.46 -0.04 3.95 3.53 1wfjA9 SER 2 HB3 0.00 0.01 -0.03 -0.04 3.93 3.87 1wfjA9 SER 3 H 0.01 0.16 -0.00 -0.55 8.46 8.08 1wfjA9 SER 3 HA 0.01 0.06 0.44 -0.75 4.49 4.24 1wfjA9 SER 3 HB2 0.01 0.28 -0.07 -0.04 3.95 4.12 1wfjA9 SER 3 HB3 0.01 -0.07 -0.07 -0.04 3.93 3.76 1wfjA9 GLY 4 H 0.01 0.21 0.14 -0.55 8.43 8.25 1wfjA9 GLY 4 HA2 0.01 0.00 0.30 -0.51 4.01 3.82 1wfjA9 GLY 4 HA3 0.02 0.19 0.96 -0.51 4.01 4.67 1wfjA9 SER 5 H 0.04 0.14 0.16 -0.55 8.46 8.25 1wfjA9 SER 5 HA 0.02 0.11 0.65 -0.75 4.49 4.51 1wfjA9 SER 5 HB2 0.05 0.04 -0.00 -0.04 3.95 4.00 1wfjA9 SER 5 HB3 0.06 -0.04 0.06 -0.04 3.93 3.97 1wfjA9 SER 6 H 0.01 0.14 0.06 -0.55 8.46 8.11 1wfjA9 SER 6 HA -0.01 0.21 0.97 -0.75 4.49 4.91 1wfjA9 SER 6 HB2 0.00 0.04 -0.11 -0.04 3.95 3.84 1wfjA9 SER 6 HB3 -0.00 -0.05 0.20 -0.04 3.93 4.03 1wfjA9 GLY 7 H -0.06 0.30 0.07 -0.55 8.43 8.19 1wfjA9 GLY 7 HA2 -0.08 -0.02 0.28 -0.51 4.01 3.67 1wfjA9 GLY 7 HA3 -0.09 0.14 0.75 -0.51 4.01 4.31 1wfjA9 PRO 8 HA -0.52 0.14 0.48 -0.51 4.44 4.03 1wfjA9 PRO 8 HB2 -0.63 -0.06 0.00 -0.04 2.28 1.55 1wfjA9 PRO 8 HB3 -0.35 0.11 0.07 -0.04 2.02 1.81 1wfjA9 PRO 8 HG2 -1.32 0.00 -0.09 -0.04 2.03 0.59 1wfjA9 PRO 8 HG3 -0.38 0.03 -0.00 -0.04 2.03 1.64 1wfjA9 PRO 8 HD2 -0.20 0.12 0.10 -0.04 3.68 3.66 1wfjA9 PRO 8 HD3 -0.12 0.08 0.16 -0.04 3.65 3.72 1wfjA9 HIS 9 H 0.07 0.14 -0.01 -0.55 8.41 8.07 1wfjA9 HIS 9 HA 0.02 0.09 0.32 -0.75 4.63 4.30 1wfjA9 HIS 9 HB2 0.00 -0.02 0.07 -0.04 3.26 3.27 1wfjA9 HIS 9 HB3 -0.00 0.13 0.21 -0.04 3.20 3.49 1wfjA9 HIS 9 HD2 0.03 -0.07 0.15 -0.04 6.97 7.03 1wfjA9 HIS 9 HE1 -0.00 -0.02 -0.00 -0.04 7.75 7.68 1wfjA9 GLY 10 H 0.16 0.31 0.11 -0.55 8.43 8.47 1wfjA9 GLY 10 HA2 -0.07 0.04 0.49 -0.51 4.01 3.96 1wfjA9 GLY 10 HA3 -0.41 0.08 0.51 -0.51 4.01 3.68 1wfjA9 THR 11 H -0.48 0.53 0.29 -0.55 8.28 8.07 1wfjA9 THR 11 HA 0.07 0.22 1.13 -0.75 4.39 5.05 1wfjA9 THR 11 HB -0.09 0.03 0.12 -0.04 4.32 4.34 1wfjA9 THR 11 HG23 0.02 0.03 -0.01 -0.04 1.22 1.22 1wfjA9 LEU 12 H 0.21 0.69 0.40 -0.55 8.37 9.12 1wfjA9 LEU 12 HA 0.40 0.18 0.91 -0.75 4.35 5.08 1wfjA9 LEU 12 HB2 0.50 -0.01 -0.17 -0.04 1.64 1.92 1wfjA9 LEU 12 HB3 0.38 0.01 -0.03 -0.04 1.64 1.96 1wfjA9 LEU 12 HG 0.23 -0.02 -0.23 -0.04 1.64 1.57 1wfjA9 LEU 12 HD13 0.40 -0.05 -0.45 -0.04 0.93 0.78 1wfjA9 LEU 12 HD23 0.23 0.03 -0.18 -0.04 0.89 0.93 1wfjA9 GLU 13 H 0.23 0.06 0.01 -0.55 8.60 8.36 1wfjA9 GLU 13 HA 0.14 0.32 1.11 -0.75 4.29 5.11 1wfjA9 GLU 13 HB2 0.10 0.17 -0.04 -0.04 2.09 2.28 1wfjA9 GLU 13 HB3 0.12 -0.15 0.21 -0.04 1.99 2.12 1wfjA9 GLU 13 HG2 0.08 0.01 -0.12 -0.04 2.34 2.26 1wfjA9 GLU 13 HG3 0.05 -0.01 -0.08 -0.04 2.34 2.25 1wfjA9 VAL 14 H 0.23 0.89 0.26 -0.55 8.24 9.07 1wfjA9 VAL 14 HA 0.19 0.39 1.04 -0.75 4.13 4.99 1wfjA9 VAL 14 HB 0.40 -0.02 0.08 -0.04 2.12 2.54 1wfjA9 VAL 14 HG13 0.21 -0.01 -0.22 -0.04 0.97 0.91 1wfjA9 VAL 14 HG23 0.19 -0.02 -0.25 -0.04 0.95 0.83 1wfjA9 VAL 15 H 0.18 0.89 0.24 -0.55 8.24 9.00 1wfjA9 VAL 15 HA 0.15 0.29 0.96 -0.75 4.13 4.77 1wfjA9 VAL 15 HB 0.14 -0.13 0.20 -0.04 2.12 2.28 1wfjA9 VAL 15 HG13 0.11 0.07 -0.14 -0.04 0.97 0.97 1wfjA9 VAL 15 HG23 0.10 0.00 -0.17 -0.04 0.95 0.83 1wfjA9 LEU 16 H 0.29 0.21 -0.20 -0.55 8.37 8.13 1wfjA9 LEU 16 HA 0.26 0.05 0.44 -0.75 4.35 4.35 1wfjA9 LEU 16 HB2 0.35 0.01 -0.06 -0.04 1.64 1.91 1wfjA9 LEU 16 HB3 0.38 -0.11 0.07 -0.04 1.64 1.94 1wfjA9 LEU 16 HG 0.01 -0.01 -0.12 -0.04 1.64 1.47 1wfjA9 LEU 16 HD13 -0.17 -0.01 -0.06 -0.04 0.93 0.65 1wfjA9 LEU 16 HD23 0.48 0.02 -0.43 -0.04 0.89 0.92 1wfjA9 VAL 17 H 0.29 0.36 0.37 -0.55 8.24 8.71 1wfjA9 VAL 17 HA 0.19 0.08 0.66 -0.75 4.13 4.31 1wfjA9 VAL 17 HB 0.33 0.04 -0.05 -0.04 2.12 2.40 1wfjA9 VAL 17 HG13 0.10 -0.02 -0.09 -0.04 0.97 0.91 1wfjA9 VAL 17 HG23 0.19 0.05 -0.03 -0.04 0.95 1.12 1wfjA9 SER 18 H 0.35 0.25 0.26 -0.55 8.46 8.78 1wfjA9 SER 18 HA 0.35 0.17 0.77 -0.75 4.49 5.02 1wfjA9 SER 18 HB2 -0.05 0.24 -0.08 -0.04 3.95 4.02 1wfjA9 SER 18 HB3 -0.01 -0.04 -0.26 -0.04 3.93 3.58 1wfjA9 ALA 19 H 0.14 0.49 0.14 -0.55 8.40 8.62 1wfjA9 ALA 19 HA 0.41 -0.04 0.83 -0.75 4.34 4.79 1wfjA9 ALA 19 HB3 0.42 -0.00 -0.12 -0.04 1.41 1.67 1wfjA9 LYS 20 H 0.31 0.55 0.37 -0.55 8.42 9.09 1wfjA9 LYS 20 HA 0.09 0.43 1.06 -0.75 4.32 5.15 1wfjA9 LYS 20 HB2 0.24 -0.07 0.09 -0.04 1.87 2.09 1wfjA9 LYS 20 HB3 0.12 -0.03 0.07 -0.04 1.79 1.91 1wfjA9 LYS 20 HG2 0.03 0.03 -0.05 -0.04 1.46 1.43 1wfjA9 LYS 20 HG3 0.04 0.06 -0.33 -0.04 1.46 1.19 1wfjA9 LYS 20 HD2 0.20 -0.06 -0.14 -0.04 1.69 1.65 1wfjA9 LYS 20 HD3 0.21 -0.02 -0.07 -0.04 1.68 1.77 1wfjA9 LYS 20 HE2 -0.24 0.03 -0.13 -0.04 2.99 2.61 1wfjA9 LYS 20 HE3 -0.46 -0.01 -0.10 -0.04 2.99 2.38 1wfjA9 GLY 21 H 0.11 0.29 0.13 -0.55 8.43 8.41 1wfjA9 GLY 21 HA2 0.25 0.09 0.81 -0.51 4.01 4.64 1wfjA9 GLY 21 HA3 0.31 0.09 0.40 -0.51 4.01 4.29 1wfjA9 LEU 22 H 0.08 0.00 -0.11 -0.55 8.37 7.79 1wfjA9 LEU 22 HA 0.07 0.01 0.32 -0.75 4.35 4.01 1wfjA9 LEU 22 HB2 0.03 0.12 -0.11 -0.04 1.64 1.64 1wfjA9 LEU 22 HB3 0.07 -0.15 0.19 -0.04 1.64 1.70 1wfjA9 LEU 22 HG -0.09 0.04 0.03 -0.04 1.64 1.57 1wfjA9 LEU 22 HD13 0.10 0.07 -0.08 -0.04 0.93 0.98 1wfjA9 LEU 22 HD23 0.17 -0.02 -0.00 -0.04 0.89 1.00 1wfjA9 GLU 23 H 0.05 0.12 0.18 -0.55 8.60 8.40 1wfjA9 GLU 23 HA 0.03 0.28 0.96 -0.75 4.29 4.81 1wfjA9 GLU 23 HB2 0.02 0.03 0.17 -0.04 2.09 2.27 1wfjA9 GLU 23 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 1wfjA9 GLU 23 HG2 0.04 -0.05 -0.00 -0.04 2.34 2.29 1wfjA9 GLU 23 HG3 0.03 0.03 -0.10 -0.04 2.34 2.25 1wfjA9 ASP 24 H 0.04 0.11 -0.07 -0.55 8.40 7.93 1wfjA9 ASP 24 HA 0.03 0.21 0.79 -0.75 4.63 4.90 1wfjA9 ASP 24 HB2 0.04 -0.06 0.06 -0.04 2.71 2.70 1wfjA9 ASP 24 HB3 0.03 0.01 0.25 -0.04 2.70 2.95 1wfjA9 ALA 25 H 0.04 0.35 -0.06 -0.55 8.40 8.19 1wfjA9 ALA 25 HA 0.03 0.08 0.77 -0.75 4.34 4.47 1wfjA9 ALA 25 HB3 0.03 0.06 -0.01 -0.04 1.41 1.45 1wfjA9 ASP 26 H 0.05 0.18 0.04 -0.55 8.40 8.12 1wfjA9 ASP 26 HA 0.04 0.15 0.53 -0.75 4.63 4.60 1wfjA9 ASP 26 HB2 0.03 -0.02 0.14 -0.04 2.71 2.82 1wfjA9 ASP 26 HB3 0.03 0.02 0.09 -0.04 2.70 2.80 1wfjA9 PHE 27 H 0.16 0.63 -0.56 -0.55 8.34 8.02 1wfjA9 PHE 27 HA -0.01 0.11 0.84 -0.75 4.62 4.80 1wfjA9 PHE 27 HB2 -0.03 -0.01 -0.12 -0.04 3.15 2.95 1wfjA9 PHE 27 HB3 -0.02 0.08 0.04 -0.04 3.06 3.12 1wfjA9 PHE 27 HD2 -0.02 0.01 -0.20 -0.04 7.28 7.02 1wfjA9 PHE 27 HE2 -0.01 -0.04 -0.32 -0.04 7.38 6.98 1wfjA9 PHE 27 HZ 0.01 -0.04 -0.26 -0.04 7.32 6.99 1wfjA9 LEU 28 H -0.22 0.12 0.06 -0.55 8.37 7.79 1wfjA9 LEU 28 HA -0.24 -0.04 0.26 -0.75 4.35 3.56 1wfjA9 LEU 28 HB2 -0.55 0.25 -0.30 -0.04 1.64 1.00 1wfjA9 LEU 28 HB3 -0.28 0.16 0.19 -0.04 1.64 1.67 1wfjA9 LEU 28 HG -0.19 -0.00 -0.04 -0.04 1.64 1.37 1wfjA9 LEU 28 HD13 -1.05 -0.07 -0.13 -0.04 0.93 -0.35 1wfjA9 LEU 28 HD23 -0.33 0.02 -0.23 -0.04 0.89 0.31 1wfjA9 ASN 29 H -0.05 -0.01 -0.65 -0.55 8.53 7.28 1wfjA9 ASN 29 HA -0.04 0.09 0.11 -0.75 4.76 4.17 1wfjA9 ASN 29 HB2 0.01 0.04 -0.17 -0.04 2.88 2.72 1wfjA9 ASN 29 HB3 -0.00 0.02 -0.05 -0.04 2.79 2.72 1wfjA9 ASN 29 HD21 0.02 -0.02 -0.00 -0.04 7.03 6.98 1wfjA9 ASN 29 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1wfjA9 ASN 30 H -0.01 0.12 0.01 -0.55 8.53 8.11 1wfjA9 ASN 30 HA -0.02 0.08 0.41 -0.75 4.76 4.47 1wfjA9 ASN 30 HB2 -0.00 -0.01 0.20 -0.04 2.88 3.02 1wfjA9 ASN 30 HB3 -0.00 0.03 0.14 -0.04 2.79 2.91 1wfjA9 ASN 30 HD21 -0.01 0.02 0.03 -0.04 7.03 7.02 1wfjA9 ASN 30 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1wfjA9 MET 31 H -0.02 0.75 0.35 -0.55 8.47 9.00 1wfjA9 MET 31 HA 0.02 0.12 0.63 -0.75 4.52 4.53 1wfjA9 MET 31 HB2 0.04 -0.17 0.04 -0.04 2.15 2.02 1wfjA9 MET 31 HB3 0.03 0.06 -0.14 -0.04 2.03 1.94 1wfjA9 MET 31 HG2 -0.02 -0.13 -1.00 -0.04 2.63 1.43 1wfjA9 MET 31 HG3 -0.03 0.16 -0.31 -0.04 2.56 2.33 1wfjA9 MET 31 HE3 0.04 -0.00 -0.07 -0.04 2.10 2.03 1wfjA9 ASP 32 H 0.07 0.03 0.04 -0.55 8.40 8.00 1wfjA9 ASP 32 HA 0.06 0.61 1.03 -0.75 4.63 5.58 1wfjA9 ASP 32 HB2 0.08 -0.10 0.13 -0.04 2.71 2.78 1wfjA9 ASP 32 HB3 0.11 -0.04 0.11 -0.04 2.70 2.85 1wfjA9 PRO 33 HA 0.25 0.10 0.72 -0.51 4.44 5.01 1wfjA9 PRO 33 HB2 0.16 -0.03 0.03 -0.04 2.28 2.39 1wfjA9 PRO 33 HB3 0.07 0.11 0.19 -0.04 2.02 2.34 1wfjA9 PRO 33 HG2 0.04 0.11 0.02 -0.04 2.03 2.16 1wfjA9 PRO 33 HG3 -0.04 -0.08 0.01 -0.04 2.03 1.87 1wfjA9 PRO 33 HD2 0.05 0.28 0.05 -0.04 3.68 4.01 1wfjA9 PRO 33 HD3 0.04 -0.08 -0.46 -0.04 3.65 3.10 1wfjA9 TYR 34 H -0.09 0.12 0.18 -0.55 8.29 7.95 1wfjA9 TYR 34 HA 0.24 0.20 0.77 -0.75 4.56 5.02 1wfjA9 TYR 34 HB2 0.03 0.16 0.01 -0.04 3.06 3.22 1wfjA9 TYR 34 HB3 0.19 0.03 -0.22 -0.04 2.98 2.93 1wfjA9 TYR 34 HD2 0.07 0.05 -0.32 -0.04 7.15 6.90 1wfjA9 TYR 34 HE2 -0.05 0.11 -0.33 -0.04 6.85 6.54 1wfjA9 VAL 35 H -0.96 0.19 0.13 -0.55 8.24 7.05 1wfjA9 VAL 35 HA -0.30 0.23 0.73 -0.75 4.13 4.04 1wfjA9 VAL 35 HB -0.81 -0.02 0.02 -0.04 2.12 1.28 1wfjA9 VAL 35 HG13 -0.22 -0.01 -0.21 -0.04 0.97 0.49 1wfjA9 VAL 35 HG23 -1.04 -0.00 -0.21 -0.04 0.95 -0.34 1wfjA9 GLN 36 H -0.10 0.33 0.20 -0.55 8.47 8.35 1wfjA9 GLN 36 HA -0.14 0.30 0.88 -0.75 4.36 4.65 1wfjA9 GLN 36 HB2 0.12 -0.01 -0.13 -0.04 2.15 2.09 1wfjA9 GLN 36 HB3 0.13 0.08 0.09 -0.04 2.02 2.28 1wfjA9 GLN 36 HG2 -0.01 0.05 -0.27 -0.04 2.40 2.13 1wfjA9 GLN 36 HG3 -0.01 -0.07 -0.19 -0.04 2.39 2.07 1wfjA9 GLN 36 HE21 0.08 -0.01 -0.06 -0.04 6.97 6.95 1wfjA9 GLN 36 HE22 -0.10 -0.04 -0.07 -0.04 7.69 7.43 1wfjA9 LEU 37 H -0.39 0.38 0.19 -0.55 8.37 8.01 1wfjA9 LEU 37 HA -0.16 0.29 0.71 -0.75 4.35 4.43 1wfjA9 LEU 37 HB2 -0.12 0.01 0.05 -0.04 1.64 1.55 1wfjA9 LEU 37 HB3 -0.12 -0.03 0.03 -0.04 1.64 1.48 1wfjA9 LEU 37 HG -0.03 -0.00 -0.10 -0.04 1.64 1.46 1wfjA9 LEU 37 HD13 -0.16 -0.04 -0.25 -0.04 0.93 0.44 1wfjA9 LEU 37 HD23 -1.00 0.01 -0.08 -0.04 0.89 -0.22 1wfjA9 THR 38 H -0.29 0.15 0.28 -0.55 8.28 7.87 1wfjA9 THR 38 HA -0.17 0.33 0.80 -0.75 4.39 4.60 1wfjA9 THR 38 HB -0.13 -0.13 0.06 -0.04 4.32 4.09 1wfjA9 THR 38 HG23 -0.05 -0.02 -0.17 -0.04 1.22 0.95 1wfjA9 CYS 39 H -0.27 1.10 0.18 -0.55 8.50 8.97 1wfjA9 CYS 39 HA -0.28 0.10 0.87 -0.75 4.58 4.52 1wfjA9 CYS 39 HB2 -1.78 -0.05 -0.21 -0.04 2.97 0.89 1wfjA9 CYS 39 HB3 -0.23 0.03 0.17 -0.04 2.97 2.90 1wfjA9 ARG 40 H -0.09 0.11 0.03 -0.55 8.46 7.96 1wfjA9 ARG 40 HA -0.02 -0.03 0.41 -0.75 4.34 3.94 1wfjA9 ARG 40 HB2 0.01 -0.00 -0.30 -0.04 1.90 1.57 1wfjA9 ARG 40 HB3 0.03 0.11 0.24 -0.04 1.80 2.14 1wfjA9 ARG 40 HG2 0.01 0.03 0.01 -0.04 1.67 1.68 1wfjA9 ARG 40 HG3 -0.00 -0.06 0.08 -0.04 1.67 1.65 1wfjA9 ARG 40 HD2 0.01 -0.06 0.08 -0.04 3.22 3.21 1wfjA9 ARG 40 HD3 0.03 0.06 0.03 -0.04 3.22 3.30 1wfjA9 THR 41 H -0.02 0.08 0.07 -0.55 8.28 7.86 1wfjA9 THR 41 HA -0.00 -0.01 0.26 -0.75 4.39 3.88 1wfjA9 THR 41 HB 0.01 0.02 0.17 -0.04 4.32 4.48 1wfjA9 THR 41 HG23 0.00 -0.00 0.01 -0.04 1.22 1.19 1wfjA9 GLN 42 H -0.00 -0.14 -0.94 -0.55 8.47 6.84 1wfjA9 GLN 42 HA 0.08 0.11 0.78 -0.75 4.36 4.57 1wfjA9 GLN 42 HB2 0.12 0.00 0.12 -0.04 2.15 2.35 1wfjA9 GLN 42 HB3 0.11 0.54 0.07 -0.04 2.02 2.70 1wfjA9 GLN 42 HG2 0.50 -0.17 0.02 -0.04 2.40 2.71 1wfjA9 GLN 42 HG3 0.41 0.03 -0.36 -0.04 2.39 2.42 1wfjA9 GLN 42 HE21 0.19 0.24 0.15 -0.04 6.97 7.51 1wfjA9 GLN 42 HE22 0.17 -0.10 0.11 -0.04 7.69 7.82 1wfjA9 ASP 43 H 0.08 0.22 0.13 -0.55 8.40 8.29 1wfjA9 ASP 43 HA 0.09 0.23 0.97 -0.75 4.63 5.17 1wfjA9 ASP 43 HB2 -0.00 0.04 0.05 -0.04 2.71 2.76 1wfjA9 ASP 43 HB3 -0.01 -0.10 -0.01 -0.04 2.70 2.54 1wfjA9 GLN 44 H -0.01 0.34 0.13 -0.55 8.47 8.39 1wfjA9 GLN 44 HA 0.08 0.10 0.73 -0.75 4.36 4.52 1wfjA9 GLN 44 HB2 0.08 -0.10 0.02 -0.04 2.15 2.12 1wfjA9 GLN 44 HB3 0.37 0.09 0.03 -0.04 2.02 2.47 1wfjA9 GLN 44 HG2 0.11 0.12 0.05 -0.04 2.40 2.63 1wfjA9 GLN 44 HG3 0.19 -0.12 -0.85 -0.04 2.39 1.57 1wfjA9 GLN 44 HE21 -0.44 -0.04 -0.15 -0.04 6.97 6.30 1wfjA9 GLN 44 HE22 -0.50 0.17 0.08 -0.04 7.69 7.40 1wfjA9 LYS 45 H 0.07 0.12 0.15 -0.55 8.42 8.21 1wfjA9 LYS 45 HA 0.04 0.31 0.90 -0.75 4.32 4.81 1wfjA9 LYS 45 HB2 -0.00 -0.04 0.09 -0.04 1.87 1.87 1wfjA9 LYS 45 HB3 0.02 0.12 0.04 -0.04 1.79 1.92 1wfjA9 LYS 45 HG2 0.33 0.06 -0.11 -0.04 1.46 1.70 1wfjA9 LYS 45 HG3 0.06 -0.11 -0.11 -0.04 1.46 1.26 1wfjA9 LYS 45 HD2 -0.22 0.05 -0.03 -0.04 1.69 1.45 1wfjA9 LYS 45 HD3 0.00 -0.06 -0.05 -0.04 1.68 1.53 1wfjA9 LYS 45 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1wfjA9 LYS 45 HE3 -0.03 0.03 0.02 -0.04 2.99 2.96 1wfjA9 SER 46 H 0.07 0.32 0.27 -0.55 8.46 8.58 1wfjA9 SER 46 HA 0.24 0.20 0.95 -0.75 4.49 5.13 1wfjA9 SER 46 HB2 0.27 -0.04 0.11 -0.04 3.95 4.26 1wfjA9 SER 46 HB3 0.15 -0.01 0.06 -0.04 3.93 4.09 1wfjA9 ASN 47 H 0.22 0.09 0.15 -0.55 8.53 8.44 1wfjA9 ASN 47 HA 0.14 0.01 0.34 -0.75 4.76 4.49 1wfjA9 ASN 47 HB2 0.29 0.04 0.03 -0.04 2.88 3.20 1wfjA9 ASN 47 HB3 0.15 0.05 0.09 -0.04 2.79 3.03 1wfjA9 ASN 47 HD21 0.07 -0.01 0.08 -0.04 7.03 7.13 1wfjA9 ASN 47 HD22 0.05 0.01 0.05 -0.04 7.74 7.81 1wfjA9 VAL 48 H 0.15 0.06 0.18 -0.55 8.24 8.07 1wfjA9 VAL 48 HA 0.38 0.16 0.54 -0.75 4.13 4.46 1wfjA9 VAL 48 HB 0.09 -0.05 0.15 -0.04 2.12 2.27 1wfjA9 VAL 48 HG13 0.12 -0.01 -0.17 -0.04 0.97 0.86 1wfjA9 VAL 48 HG23 0.07 0.00 0.01 -0.04 0.95 0.99 1wfjA9 ALA 49 H 0.37 0.48 0.08 -0.55 8.40 8.79 1wfjA9 ALA 49 HA -0.16 0.13 0.48 -0.75 4.34 4.03 1wfjA9 ALA 49 HB3 -0.34 0.04 0.11 -0.04 1.41 1.18 1wfjA9 GLU 50 H -0.02 0.41 0.19 -0.55 8.60 8.64 1wfjA9 GLU 50 HA 0.00 -0.01 0.50 -0.75 4.29 4.03 1wfjA9 GLU 50 HB2 -0.01 0.04 0.15 -0.04 2.09 2.23 1wfjA9 GLU 50 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 1wfjA9 GLU 50 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.26 1wfjA9 GLU 50 HG3 0.04 0.03 -0.10 -0.04 2.34 2.27 1wfjA9 GLY 51 H -0.02 0.14 0.19 -0.55 8.43 8.20 1wfjA9 GLY 51 HA2 -0.04 -0.02 0.37 -0.51 4.01 3.81 1wfjA9 GLY 51 HA3 -0.03 -0.00 0.35 -0.51 4.01 3.81 1wfjA9 MET 52 H -0.10 0.17 -0.09 -0.55 8.47 7.90 1wfjA9 MET 52 HA -0.12 0.23 0.88 -0.75 4.52 4.76 1wfjA9 MET 52 HB2 -0.22 -0.02 -0.15 -0.04 2.15 1.73 1wfjA9 MET 52 HB3 -0.26 0.06 -0.10 -0.04 2.03 1.69 1wfjA9 MET 52 HG2 -0.38 -0.15 0.12 -0.04 2.63 2.17 1wfjA9 MET 52 HG3 -0.21 0.04 0.15 -0.04 2.56 2.49 1wfjA9 MET 52 HE3 -0.20 -0.04 0.04 -0.04 2.10 1.86 1wfjA9 GLY 53 H -0.10 0.06 0.11 -0.55 8.43 7.95 1wfjA9 GLY 53 HA2 -0.07 -0.03 0.24 -0.51 4.01 3.64 1wfjA9 GLY 53 HA3 -0.08 0.15 0.77 -0.51 4.01 4.33 1wfjA9 THR 54 H -0.06 0.06 0.11 -0.55 8.28 7.84 1wfjA9 THR 54 HA -0.10 0.26 0.19 -0.75 4.39 3.99 1wfjA9 THR 54 HB -0.01 0.02 0.12 -0.04 4.32 4.41 1wfjA9 THR 54 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.10 1wfjA9 THR 55 H -0.10 -0.01 -0.77 -0.55 8.28 6.85 1wfjA9 THR 55 HA -0.08 0.49 0.96 -0.75 4.39 5.00 1wfjA9 THR 55 HB -0.10 -0.04 0.02 -0.04 4.32 4.16 1wfjA9 THR 55 HG23 -0.03 -0.03 -0.16 -0.04 1.22 0.96 1wfjA9 PRO 56 HA -0.39 0.06 0.50 -0.51 4.44 4.10 1wfjA9 PRO 56 HB2 -1.41 -0.03 -0.08 -0.04 2.28 0.72 1wfjA9 PRO 56 HB3 -0.46 0.02 0.06 -0.04 2.02 1.60 1wfjA9 PRO 56 HG2 -0.31 -0.11 0.01 -0.04 2.03 1.58 1wfjA9 PRO 56 HG3 -0.25 0.08 0.06 -0.04 2.03 1.88 1wfjA9 PRO 56 HD2 -0.15 0.34 0.15 -0.04 3.68 3.98 1wfjA9 PRO 56 HD3 -0.20 0.24 -0.51 -0.04 3.65 3.14 1wfjA9 GLU 57 H -0.40 0.21 0.19 -0.55 8.60 8.06 1wfjA9 GLU 57 HA -0.15 0.12 1.10 -0.75 4.29 4.60 1wfjA9 GLU 57 HB2 -0.15 0.01 0.12 -0.04 2.09 2.03 1wfjA9 GLU 57 HB3 -0.07 0.02 -0.04 -0.04 1.99 1.86 1wfjA9 GLU 57 HG2 -0.12 -0.04 -0.07 -0.04 2.34 2.07 1wfjA9 GLU 57 HG3 -0.13 -0.06 -0.21 -0.04 2.34 1.90 1wfjA9 TRP 58 H 0.29 0.55 0.32 -0.55 7.97 8.59 1wfjA9 TRP 58 HA 0.05 0.17 0.85 -0.75 4.62 4.93 1wfjA9 TRP 58 HB2 0.13 0.01 0.01 -0.04 3.23 3.33 1wfjA9 TRP 58 HB3 0.13 -0.11 0.02 -0.04 3.23 3.23 1wfjA9 TRP 58 HD1 0.10 -0.04 -0.09 -0.04 7.22 7.16 1wfjA9 TRP 58 HE1 0.12 0.14 0.12 -0.04 10.20 10.54 1wfjA9 TRP 58 HE3 0.10 0.02 -0.22 -0.04 7.59 7.46 1wfjA9 TRP 58 HZ2 0.05 0.21 -0.37 -0.04 7.44 7.29 1wfjA9 TRP 58 HZ3 0.06 -0.01 -0.22 -0.04 7.13 6.93 1wfjA9 TRP 58 HH2 -0.04 -0.02 -0.21 -0.04 7.19 6.88 1wfjA9 ASN 59 H 0.30 0.43 0.46 -0.55 8.53 9.18 1wfjA9 ASN 59 HA 0.16 -0.06 0.44 -0.75 4.76 4.54 1wfjA9 ASN 59 HB2 0.07 0.07 0.18 -0.04 2.88 3.16 1wfjA9 ASN 59 HB3 0.07 -0.08 0.13 -0.04 2.79 2.87 1wfjA9 ASN 59 HD21 -0.02 -0.03 -0.35 -0.04 7.03 6.59 1wfjA9 ASN 59 HD22 0.03 0.17 -0.41 -0.04 7.74 7.49 1wfjA9 GLU 60 H 0.26 0.13 -0.13 -0.55 8.60 8.32 1wfjA9 GLU 60 HA 0.00 0.20 0.60 -0.75 4.29 4.33 1wfjA9 GLU 60 HB2 0.23 -0.06 0.05 -0.04 2.09 2.26 1wfjA9 GLU 60 HB3 -0.38 -0.05 0.06 -0.04 1.99 1.59 1wfjA9 GLU 60 HG2 0.07 0.18 -0.01 -0.04 2.34 2.53 1wfjA9 GLU 60 HG3 0.18 -0.12 0.06 -0.04 2.34 2.42 1wfjA9 THR 61 H -0.42 0.22 0.14 -0.55 8.28 7.67 1wfjA9 THR 61 HA 0.03 0.26 0.83 -0.75 4.39 4.75 1wfjA9 THR 61 HB -0.09 -0.02 -0.01 -0.04 4.32 4.15 1wfjA9 THR 61 HG23 -0.01 -0.02 -0.22 -0.04 1.22 0.93 1wfjA9 PHE 62 H 0.23 0.77 0.33 -0.55 8.34 9.12 1wfjA9 PHE 62 HA -0.12 0.21 1.01 -0.75 4.62 4.96 1wfjA9 PHE 62 HB2 0.10 -0.07 0.06 -0.04 3.15 3.21 1wfjA9 PHE 62 HB3 -0.33 0.05 -0.02 -0.04 3.06 2.72 1wfjA9 PHE 62 HD2 0.00 0.07 -0.06 -0.04 7.28 7.25 1wfjA9 PHE 62 HE2 0.01 0.03 -0.26 -0.04 7.38 7.12 1wfjA9 PHE 62 HZ -0.02 -0.05 -0.30 -0.04 7.32 6.91 1wfjA9 ILE 63 H -0.24 0.21 0.19 -0.55 8.25 7.87 1wfjA9 ILE 63 HA -0.01 0.45 1.14 -0.75 4.18 5.01 1wfjA9 ILE 63 HB -0.09 -0.04 0.05 -0.04 1.89 1.77 1wfjA9 ILE 63 HG12 -0.08 -0.10 -0.21 -0.04 1.49 1.06 1wfjA9 ILE 63 HG13 -0.04 0.01 -0.07 -0.04 1.21 1.07 1wfjA9 ILE 63 HG23 0.01 0.01 0.04 -0.04 0.93 0.95 1wfjA9 ILE 63 HD13 0.01 0.06 -0.14 -0.04 0.88 0.76 1wfjA9 PHE 64 H 0.17 0.44 0.31 -0.55 8.34 8.70 1wfjA9 PHE 64 HA 0.07 0.19 0.81 -0.75 4.62 4.94 1wfjA9 PHE 64 HB2 0.11 -0.09 -0.11 -0.04 3.15 3.02 1wfjA9 PHE 64 HB3 0.08 0.09 -0.04 -0.04 3.06 3.15 1wfjA9 PHE 64 HD2 0.07 0.02 -0.16 -0.04 7.28 7.17 1wfjA9 PHE 64 HE2 0.01 -0.01 -0.30 -0.04 7.38 7.04 1wfjA9 PHE 64 HZ -0.11 -0.08 -0.26 -0.04 7.32 6.83 1wfjA9 THR 65 H 0.23 0.21 0.18 -0.55 8.28 8.35 1wfjA9 THR 65 HA 0.12 0.20 0.96 -0.75 4.39 4.92 1wfjA9 THR 65 HB 0.10 -0.00 0.18 -0.04 4.32 4.55 1wfjA9 THR 65 HG23 0.06 0.03 -0.06 -0.04 1.22 1.21 1wfjA9 VAL 66 H 0.15 0.49 0.27 -0.55 8.24 8.60 1wfjA9 VAL 66 HA 0.11 0.15 0.87 -0.75 4.13 4.51 1wfjA9 VAL 66 HB 0.21 -0.09 -0.16 -0.04 2.12 2.04 1wfjA9 VAL 66 HG13 -0.19 0.04 -0.17 -0.04 0.97 0.61 1wfjA9 VAL 66 HG23 0.38 0.02 -0.40 -0.04 0.95 0.91 1wfjA9 SER 67 H 0.03 0.10 -0.04 -0.55 8.46 8.01 1wfjA9 SER 67 HA 0.06 0.18 0.66 -0.75 4.49 4.63 1wfjA9 SER 67 HB2 0.05 0.10 0.02 -0.04 3.95 4.08 1wfjA9 SER 67 HB3 0.04 -0.05 -0.04 -0.04 3.93 3.84 1wfjA9 GLU 68 H 0.02 0.23 0.19 -0.55 8.60 8.50 1wfjA9 GLU 68 HA -0.00 0.26 0.72 -0.75 4.29 4.51 1wfjA9 GLU 68 HB2 0.01 0.03 0.09 -0.04 2.09 2.17 1wfjA9 GLU 68 HB3 0.02 0.03 -0.21 -0.04 1.99 1.79 1wfjA9 GLU 68 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 1wfjA9 GLU 68 HG3 0.01 0.01 -0.30 -0.04 2.34 2.01 1wfjA9 GLY 69 H 0.01 0.27 0.03 -0.55 8.43 8.19 1wfjA9 GLY 69 HA2 0.00 0.05 0.38 -0.51 4.01 3.94 1wfjA9 GLY 69 HA3 0.01 0.13 0.59 -0.51 4.01 4.23 1wfjA9 THR 70 H 0.02 0.41 -0.39 -0.55 8.28 7.78 1wfjA9 THR 70 HA 0.00 0.01 0.54 -0.75 4.39 4.20 1wfjA9 THR 70 HB 0.05 -0.02 0.12 -0.04 4.32 4.43 1wfjA9 THR 70 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 1wfjA9 THR 71 H -0.01 0.19 0.27 -0.55 8.28 8.19 1wfjA9 THR 71 HA 0.20 0.20 0.68 -0.75 4.39 4.72 1wfjA9 THR 71 HB -0.01 -0.08 0.10 -0.04 4.32 4.29 1wfjA9 THR 71 HG23 0.10 0.07 -0.39 -0.04 1.22 0.95 1wfjA9 GLU 72 H -0.06 0.23 0.15 -0.55 8.60 8.37 1wfjA9 GLU 72 HA -0.19 -0.06 0.84 -0.75 4.29 4.13 1wfjA9 GLU 72 HB2 -0.15 0.03 -0.11 -0.04 2.09 1.83 1wfjA9 GLU 72 HB3 -0.11 -0.00 -0.26 -0.04 1.99 1.58 1wfjA9 GLU 72 HG2 -0.10 -0.06 -0.14 -0.04 2.34 2.01 1wfjA9 GLU 72 HG3 -0.11 0.06 -0.35 -0.04 2.34 1.90 1wfjA9 LEU 73 H -0.19 1.42 0.39 -0.55 8.37 9.44 1wfjA9 LEU 73 HA -0.21 0.31 1.09 -0.75 4.35 4.78 1wfjA9 LEU 73 HB2 -0.17 -0.03 -0.10 -0.04 1.64 1.30 1wfjA9 LEU 73 HB3 -0.17 0.04 0.07 -0.04 1.64 1.53 1wfjA9 LEU 73 HG -0.22 0.02 -0.11 -0.04 1.64 1.29 1wfjA9 LEU 73 HD13 -0.49 -0.04 -0.16 -0.04 0.93 0.19 1wfjA9 LEU 73 HD23 -0.05 -0.00 -0.18 -0.04 0.89 0.62 1wfjA9 LYS 74 H -0.20 0.42 0.34 -0.55 8.42 8.44 1wfjA9 LYS 74 HA -0.13 0.22 1.06 -0.75 4.32 4.72 1wfjA9 LYS 74 HB2 -0.11 -0.01 0.13 -0.04 1.87 1.83 1wfjA9 LYS 74 HB3 -0.08 0.03 -0.04 -0.04 1.79 1.66 1wfjA9 LYS 74 HG2 -0.07 -0.01 -0.06 -0.04 1.46 1.29 1wfjA9 LYS 74 HG3 -0.08 0.05 0.00 -0.04 1.46 1.39 1wfjA9 LYS 74 HD2 -0.10 0.02 -0.20 -0.04 1.69 1.37 1wfjA9 LYS 74 HD3 -0.12 -0.11 -0.52 -0.04 1.68 0.89 1wfjA9 LYS 74 HE2 -0.06 0.02 -0.09 -0.04 2.99 2.82 1wfjA9 LYS 74 HE3 -0.08 -0.01 -0.13 -0.04 2.99 2.73 1wfjA9 ALA 75 H -0.10 0.60 0.32 -0.55 8.40 8.67 1wfjA9 ALA 75 HA -0.10 0.31 0.93 -0.75 4.34 4.73 1wfjA9 ALA 75 HB3 -0.08 -0.01 -0.08 -0.04 1.41 1.20 1wfjA9 LYS 76 H -0.02 0.57 0.27 -0.55 8.42 8.69 1wfjA9 LYS 76 HA -0.16 0.23 1.23 -0.75 4.32 4.87 1wfjA9 LYS 76 HB2 0.19 0.04 0.08 -0.04 1.87 2.14 1wfjA9 LYS 76 HB3 -0.10 0.04 0.01 -0.04 1.79 1.70 1wfjA9 LYS 76 HG2 -0.13 0.03 0.03 -0.04 1.46 1.35 1wfjA9 LYS 76 HG3 -0.03 -0.07 -0.22 -0.04 1.46 1.11 1wfjA9 LYS 76 HD2 0.10 -0.00 -0.06 -0.04 1.69 1.68 1wfjA9 LYS 76 HD3 0.07 0.03 -0.02 -0.04 1.68 1.72 1wfjA9 LYS 76 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.86 1wfjA9 LYS 76 HE3 -0.08 -0.02 -0.07 -0.04 2.99 2.78 1wfjA9 ILE 77 H -0.40 0.93 0.48 -0.55 8.25 8.71 1wfjA9 ILE 77 HA -0.20 0.48 1.13 -0.75 4.18 4.83 1wfjA9 ILE 77 HB 0.06 -0.09 0.03 -0.04 1.89 1.86 1wfjA9 ILE 77 HG12 0.06 0.03 -0.27 -0.04 1.49 1.27 1wfjA9 ILE 77 HG13 -0.14 -0.02 -0.46 -0.04 1.21 0.55 1wfjA9 ILE 77 HG23 0.01 0.02 -0.11 -0.04 0.93 0.80 1wfjA9 ILE 77 HD13 0.04 -0.02 -0.38 -0.04 0.88 0.47 1wfjA9 PHE 78 H -0.37 0.28 0.27 -0.55 8.34 7.96 1wfjA9 PHE 78 HA -0.09 -0.01 0.83 -0.75 4.62 4.60 1wfjA9 PHE 78 HB2 -0.63 0.08 -0.10 -0.04 3.15 2.46 1wfjA9 PHE 78 HB3 -0.03 0.02 0.06 -0.04 3.06 3.08 1wfjA9 PHE 78 HD2 -0.35 0.08 -0.44 -0.04 7.28 6.52 1wfjA9 PHE 78 HE2 -0.07 0.06 -0.17 -0.04 7.38 7.16 1wfjA9 PHE 78 HZ -0.05 -0.01 -0.04 -0.04 7.32 7.18 1wfjA9 ASP 79 H 0.31 0.29 0.10 -0.55 8.40 8.54 1wfjA9 ASP 79 HA 0.21 0.19 0.95 -0.75 4.63 5.23 1wfjA9 ASP 79 HB2 0.12 0.06 -0.11 -0.04 2.71 2.75 1wfjA9 ASP 79 HB3 0.16 0.06 -0.13 -0.04 2.70 2.74 1wfjA9 LYS 80 H 0.25 0.41 0.11 -0.55 8.42 8.64 1wfjA9 LYS 80 HA 0.08 0.07 0.36 -0.75 4.32 4.08 1wfjA9 LYS 80 HB2 0.05 -0.01 0.11 -0.04 1.87 1.98 1wfjA9 LYS 80 HB3 0.15 0.29 0.22 -0.04 1.79 2.41 1wfjA9 LYS 80 HG2 0.09 -0.05 0.07 -0.04 1.46 1.53 1wfjA9 LYS 80 HG3 0.08 -0.02 -0.14 -0.04 1.46 1.33 1wfjA9 LYS 80 HD2 0.04 -0.01 -0.09 -0.04 1.69 1.60 1wfjA9 LYS 80 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 1wfjA9 LYS 80 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1wfjA9 LYS 80 HE3 0.06 0.01 0.00 -0.04 2.99 3.03 1wfjA9 ASP 81 H 0.12 -0.05 -0.67 -0.55 8.40 7.26 1wfjA9 ASP 81 HA 0.05 0.20 0.74 -0.75 4.63 4.86 1wfjA9 ASP 81 HB2 0.06 -0.06 0.01 -0.04 2.71 2.69 1wfjA9 ASP 81 HB3 0.07 -0.00 0.11 -0.04 2.70 2.83 1wfjA9 VAL 82 H 0.14 0.54 -0.40 -0.55 8.24 7.97 1wfjA9 VAL 82 HA 0.08 0.08 0.61 -0.75 4.13 4.14 1wfjA9 VAL 82 HB 0.24 -0.17 0.07 -0.04 2.12 2.21 1wfjA9 VAL 82 HG13 0.19 0.11 -0.08 -0.04 0.97 1.15 1wfjA9 VAL 82 HG23 0.11 -0.01 -0.25 -0.04 0.95 0.76 1wfjA9 GLY 83 H 0.05 0.15 0.05 -0.55 8.43 8.14 1wfjA9 GLY 83 HA2 -0.03 0.17 0.66 -0.51 4.01 4.30 1wfjA9 GLY 83 HA3 -0.02 0.06 0.20 -0.51 4.01 3.75 1wfjA9 THR 84 H -0.16 0.21 0.08 -0.55 8.28 7.86 1wfjA9 THR 84 HA -1.35 0.06 0.21 -0.75 4.39 2.56 1wfjA9 THR 84 HB -0.25 0.03 -0.05 -0.04 4.32 4.02 1wfjA9 THR 84 HG23 -0.15 0.02 0.00 -0.04 1.22 1.06 1wfjA9 GLU 85 H -0.08 0.01 -0.73 -0.55 8.60 7.25 1wfjA9 GLU 85 HA 0.05 0.19 0.87 -0.75 4.29 4.65 1wfjA9 GLU 85 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1wfjA9 GLU 85 HB3 0.00 0.01 -0.04 -0.04 1.99 1.93 1wfjA9 GLU 85 HG2 -0.04 -0.06 -0.07 -0.04 2.34 2.13 1wfjA9 GLU 85 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 1wfjA9 ASP 86 H 0.13 0.14 -0.23 -0.55 8.40 7.89 1wfjA9 ASP 86 HA 0.05 0.19 0.87 -0.75 4.63 4.99 1wfjA9 ASP 86 HB2 0.04 -0.06 -0.03 -0.04 2.71 2.63 1wfjA9 ASP 86 HB3 0.10 0.06 0.12 -0.04 2.70 2.94 1wfjA9 ASP 87 H 0.27 0.19 -0.06 -0.55 8.40 8.26 1wfjA9 ASP 87 HA 0.09 0.05 0.41 -0.75 4.63 4.43 1wfjA9 ASP 87 HB2 0.08 0.08 -0.38 -0.04 2.71 2.45 1wfjA9 ASP 87 HB3 0.09 -0.06 0.00 -0.04 2.70 2.69 1wfjA9 ALA 88 H -0.02 0.13 0.10 -0.55 8.40 8.06 1wfjA9 ALA 88 HA -0.95 0.12 0.86 -0.75 4.34 3.62 1wfjA9 ALA 88 HB3 -0.94 -0.02 0.06 -0.04 1.41 0.47 1wfjA9 VAL 89 H -0.34 0.40 0.27 -0.55 8.24 8.02 1wfjA9 VAL 89 HA -0.02 0.09 0.43 -0.75 4.13 3.88 1wfjA9 VAL 89 HB 0.31 -0.04 -0.05 -0.04 2.12 2.30 1wfjA9 VAL 89 HG13 0.06 -0.00 -0.11 -0.04 0.97 0.88 1wfjA9 VAL 89 HG23 0.04 -0.02 -0.25 -0.04 0.95 0.68 1wfjA9 GLY 90 H -0.24 0.29 0.09 -0.55 8.43 8.03 1wfjA9 GLY 90 HA2 -0.26 0.16 0.43 -0.51 4.01 3.83 1wfjA9 GLY 90 HA3 -0.41 0.02 0.22 -0.51 4.01 3.33 1wfjA9 GLU 91 H -0.19 0.70 0.38 -0.55 8.60 8.94 1wfjA9 GLU 91 HA -0.12 0.28 1.03 -0.75 4.29 4.72 1wfjA9 GLU 91 HB2 -0.10 0.03 0.13 -0.04 2.09 2.11 1wfjA9 GLU 91 HB3 -0.15 -0.07 -0.14 -0.04 1.99 1.59 1wfjA9 GLU 91 HG2 -0.09 -0.09 -0.10 -0.04 2.34 2.02 1wfjA9 GLU 91 HG3 -0.10 -0.01 -0.14 -0.04 2.34 2.05 1wfjA9 ALA 92 H -0.08 0.53 0.41 -0.55 8.40 8.71 1wfjA9 ALA 92 HA -0.05 0.15 0.76 -0.75 4.34 4.45 1wfjA9 ALA 92 HB3 0.00 0.06 -0.16 -0.04 1.41 1.26 1wfjA9 THR 93 H -0.07 0.26 0.16 -0.55 8.28 8.09 1wfjA9 THR 93 HA -0.14 0.20 1.05 -0.75 4.39 4.75 1wfjA9 THR 93 HB -0.08 0.01 0.18 -0.04 4.32 4.39 1wfjA9 THR 93 HG23 -0.11 -0.00 -0.13 -0.04 1.22 0.94 1wfjA9 ILE 94 H -0.24 0.83 0.28 -0.55 8.25 8.57 1wfjA9 ILE 94 HA -0.69 0.25 0.97 -0.75 4.18 3.96 1wfjA9 ILE 94 HB -0.30 -0.05 0.08 -0.04 1.89 1.58 1wfjA9 ILE 94 HG12 -1.02 0.07 -0.11 -0.04 1.49 0.38 1wfjA9 ILE 94 HG13 -0.76 -0.02 -0.44 -0.04 1.21 -0.05 1wfjA9 ILE 94 HG23 -0.37 0.04 -0.18 -0.04 0.93 0.37 1wfjA9 ILE 94 HD13 -0.14 -0.01 -0.22 -0.04 0.88 0.46 1wfjA9 PRO 95 HA -0.20 0.02 0.79 -0.51 4.44 4.53 1wfjA9 PRO 95 HB2 -0.16 -0.07 0.10 -0.04 2.28 2.11 1wfjA9 PRO 95 HB3 -0.13 0.06 0.14 -0.04 2.02 2.04 1wfjA9 PRO 95 HG2 -0.09 0.02 0.14 -0.04 2.03 2.07 1wfjA9 PRO 95 HG3 -0.09 0.07 0.10 -0.04 2.03 2.07 1wfjA9 PRO 95 HD2 -0.26 0.10 0.29 -0.04 3.68 3.77 1wfjA9 PRO 95 HD3 -0.23 0.47 0.19 -0.04 3.65 4.04 1wfjA9 LEU 96 H -0.35 0.72 0.23 -0.55 8.37 8.41 1wfjA9 LEU 96 HA -0.47 0.14 0.70 -0.75 4.35 3.96 1wfjA9 LEU 96 HB2 -1.09 0.05 -0.24 -0.04 1.64 0.31 1wfjA9 LEU 96 HB3 -0.76 -0.01 -0.09 -0.04 1.64 0.74 1wfjA9 LEU 96 HG -0.23 -0.10 -0.33 -0.04 1.64 0.94 1wfjA9 LEU 96 HD13 0.06 0.03 -0.38 -0.04 0.93 0.60 1wfjA9 LEU 96 HD23 -0.10 0.03 -0.28 -0.04 0.89 0.50 1wfjA9 GLU 97 H -0.37 0.13 -0.08 -0.55 8.60 7.74 1wfjA9 GLU 97 HA -0.27 0.11 0.42 -0.75 4.29 3.80 1wfjA9 GLU 97 HB2 -0.16 0.02 0.16 -0.04 2.09 2.07 1wfjA9 GLU 97 HB3 -0.11 0.04 -0.03 -0.04 1.99 1.85 1wfjA9 GLU 97 HG2 -0.02 0.00 0.05 -0.04 2.34 2.34 1wfjA9 GLU 97 HG3 -0.03 0.01 0.06 -0.04 2.34 2.34 1wfjA9 PRO 98 HA -0.05 0.14 0.54 -0.51 4.44 4.56 1wfjA9 PRO 98 HB2 -0.03 0.08 -0.05 -0.04 2.28 2.25 1wfjA9 PRO 98 HB3 -0.04 0.06 0.06 -0.04 2.02 2.06 1wfjA9 PRO 98 HG2 -0.07 0.17 0.02 -0.04 2.03 2.11 1wfjA9 PRO 98 HG3 -0.06 0.05 0.03 -0.04 2.03 2.01 1wfjA9 PRO 98 HD2 -0.28 0.07 -0.59 -0.04 3.68 2.84 1wfjA9 PRO 98 HD3 -0.17 0.04 -0.01 -0.04 3.65 3.47 1wfjA9 VAL 99 H -0.25 0.20 -0.39 -0.55 8.24 7.25 1wfjA9 VAL 99 HA 0.04 0.08 0.33 -0.75 4.13 3.82 1wfjA9 VAL 99 HB -0.07 0.06 -0.01 -0.04 2.12 2.05 1wfjA9 VAL 99 HG13 -0.21 0.07 -0.19 -0.04 0.97 0.61 1wfjA9 VAL 99 HG23 0.15 -0.00 -0.29 -0.04 0.95 0.77 1wfjA9 PHE 100 H -0.15 0.13 -0.78 -0.55 8.34 6.98 1wfjA9 PHE 100 HA -0.57 0.12 0.64 -0.75 4.62 4.06 1wfjA9 PHE 100 HB2 -0.22 0.16 0.14 -0.04 3.15 3.19 1wfjA9 PHE 100 HB3 -0.33 -0.04 -0.01 -0.04 3.06 2.63 1wfjA9 PHE 100 HD2 -0.69 -0.02 -0.28 -0.04 7.28 6.24 1wfjA9 PHE 100 HE2 -0.18 -0.01 -0.15 -0.04 7.38 7.01 1wfjA9 PHE 100 HZ -0.09 -0.02 -0.22 -0.04 7.32 6.95 1wfjA9 VAL 101 H 0.03 0.12 -0.12 -0.55 8.24 7.72 1wfjA9 VAL 101 HA 0.05 0.17 0.71 -0.75 4.13 4.31 1wfjA9 VAL 101 HB 0.02 -0.01 0.07 -0.04 2.12 2.16 1wfjA9 VAL 101 HG13 0.02 -0.04 0.00 -0.04 0.97 0.91 1wfjA9 VAL 101 HG23 0.01 -0.01 0.04 -0.04 0.95 0.94 1wfjA9 GLU 102 H 0.04 0.48 0.06 -0.55 8.60 8.64 1wfjA9 GLU 102 HA 0.05 0.13 0.66 -0.75 4.29 4.37 1wfjA9 GLU 102 HB2 0.05 -0.03 0.08 -0.04 2.09 2.14 1wfjA9 GLU 102 HB3 0.05 0.08 0.12 -0.04 1.99 2.20 1wfjA9 GLU 102 HG2 0.02 -0.12 0.03 -0.04 2.34 2.23 1wfjA9 GLU 102 HG3 0.01 -0.07 0.06 -0.04 2.34 2.29 1wfjA9 GLY 103 H 0.14 0.01 -0.50 -0.55 8.43 7.53 1wfjA9 GLY 103 HA2 0.31 0.08 0.26 -0.51 4.01 4.16 1wfjA9 GLY 103 HA3 0.16 0.13 0.48 -0.51 4.01 4.27 1wfjA9 SER 104 H 0.10 0.07 -0.53 -0.55 8.46 7.55 1wfjA9 SER 104 HA 0.13 -0.03 0.61 -0.75 4.49 4.45 1wfjA9 SER 104 HB2 0.08 -0.01 0.04 -0.04 3.95 4.02 1wfjA9 SER 104 HB3 0.09 0.22 0.03 -0.04 3.93 4.24 1wfjA9 ILE 105 H 0.10 1.19 0.47 -0.55 8.25 9.46 1wfjA9 ILE 105 HA 0.05 0.20 1.01 -0.75 4.18 4.69 1wfjA9 ILE 105 HB 0.08 -0.11 0.17 -0.04 1.89 1.99 1wfjA9 ILE 105 HG12 0.06 -0.15 -0.45 -0.04 1.49 0.90 1wfjA9 ILE 105 HG13 0.01 -0.10 -0.21 -0.04 1.21 0.87 1wfjA9 ILE 105 HG23 0.05 0.05 0.06 -0.04 0.93 1.05 1wfjA9 ILE 105 HD13 0.02 0.12 -0.25 -0.04 0.88 0.73 1wfjA9 PRO 106 HA 0.08 0.14 0.53 -0.51 4.44 4.67 1wfjA9 PRO 106 HB2 0.06 0.08 -0.02 -0.04 2.28 2.35 1wfjA9 PRO 106 HB3 0.06 0.03 0.08 -0.04 2.02 2.15 1wfjA9 PRO 106 HG2 0.01 0.01 -0.00 -0.04 2.03 2.00 1wfjA9 PRO 106 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 1wfjA9 PRO 106 HD2 0.02 0.05 0.21 -0.04 3.68 3.92 1wfjA9 PRO 106 HD3 0.04 0.22 0.23 -0.04 3.65 4.09 1wfjA9 PRO 107 HA 0.13 0.18 0.15 -0.51 4.44 4.39 1wfjA9 PRO 107 HB2 0.42 -0.02 -0.03 -0.04 2.28 2.61 1wfjA9 PRO 107 HB3 0.22 0.02 -0.03 -0.04 2.02 2.19 1wfjA9 PRO 107 HG2 0.21 0.03 0.10 -0.04 2.03 2.32 1wfjA9 PRO 107 HG3 0.15 0.07 0.06 -0.04 2.03 2.26 1wfjA9 PRO 107 HD2 0.12 0.10 0.16 -0.04 3.68 4.02 1wfjA9 PRO 107 HD3 0.11 0.14 0.20 -0.04 3.65 4.06 1wfjA9 THR 108 H -0.25 0.50 0.33 -0.55 8.28 8.32 1wfjA9 THR 108 HA -0.84 0.16 0.90 -0.75 4.39 3.86 1wfjA9 THR 108 HB -0.56 0.08 0.08 -0.04 4.32 3.87 1wfjA9 THR 108 HG23 -0.58 -0.04 -0.10 -0.04 1.22 0.46 1wfjA9 ALA 109 H -1.53 0.16 0.06 -0.55 8.40 6.55 1wfjA9 ALA 109 HA -0.83 0.15 0.09 -0.75 4.34 2.99 1wfjA9 ALA 109 HB3 -1.02 -0.00 -0.06 -0.04 1.41 0.28 1wfjA9 TYR 110 H -0.16 1.02 0.38 -0.55 8.29 8.98 1wfjA9 TYR 110 HA -0.10 0.06 0.64 -0.75 4.56 4.40 1wfjA9 TYR 110 HB2 -0.04 -0.02 0.17 -0.04 3.06 3.13 1wfjA9 TYR 110 HB3 -0.05 0.02 0.02 -0.04 2.98 2.93 1wfjA9 TYR 110 HD2 -0.05 0.01 0.08 -0.04 7.15 7.15 1wfjA9 TYR 110 HE2 -0.04 0.02 0.06 -0.04 6.85 6.86 1wfjA9 ASN 111 H 0.10 0.12 0.23 -0.55 8.53 8.43 1wfjA9 ASN 111 HA 0.28 0.16 0.48 -0.75 4.76 4.92 1wfjA9 ASN 111 HB2 0.10 -0.06 0.12 -0.04 2.88 3.00 1wfjA9 ASN 111 HB3 0.28 0.03 0.06 -0.04 2.79 3.11 1wfjA9 ASN 111 HD21 -0.02 -0.01 0.04 -0.04 7.03 7.00 1wfjA9 ASN 111 HD22 -0.04 0.01 0.06 -0.04 7.74 7.73 1wfjA9 VAL 112 H -0.11 0.76 0.25 -0.55 8.24 8.60 1wfjA9 VAL 112 HA -0.07 0.42 1.16 -0.75 4.13 4.89 1wfjA9 VAL 112 HB -0.22 -0.20 -0.32 -0.04 2.12 1.33 1wfjA9 VAL 112 HG13 -0.41 0.01 -0.19 -0.04 0.97 0.35 1wfjA9 VAL 112 HG23 0.06 0.04 -0.40 -0.04 0.95 0.61 1wfjA9 VAL 113 H -0.09 0.44 0.28 -0.55 8.24 8.32 1wfjA9 VAL 113 HA -0.11 0.17 1.16 -0.75 4.13 4.59 1wfjA9 VAL 113 HB -0.04 -0.16 -0.15 -0.04 2.12 1.73 1wfjA9 VAL 113 HG13 0.09 -0.00 -0.53 -0.04 0.97 0.49 1wfjA9 VAL 113 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 1wfjA9 LYS 114 H -0.09 0.34 0.13 -0.55 8.42 8.25 1wfjA9 LYS 114 HA -0.12 0.08 0.65 -0.75 4.32 4.17 1wfjA9 LYS 114 HB2 -0.21 0.08 -0.05 -0.04 1.87 1.64 1wfjA9 LYS 114 HB3 -0.15 -0.01 0.12 -0.04 1.79 1.71 1wfjA9 LYS 114 HG2 -0.11 0.24 -0.06 -0.04 1.46 1.49 1wfjA9 LYS 114 HG3 -0.08 -0.08 -0.03 -0.04 1.46 1.23 1wfjA9 LYS 114 HD2 -0.09 0.06 -0.08 -0.04 1.69 1.54 1wfjA9 LYS 114 HD3 -0.09 -0.09 -0.21 -0.04 1.68 1.26 1wfjA9 LYS 114 HE2 -0.18 -0.02 0.01 -0.04 2.99 2.76 1wfjA9 LYS 114 HE3 -0.20 0.12 -0.62 -0.04 2.99 2.25 1wfjA9 ASP 115 H -0.06 0.20 -0.01 -0.55 8.40 7.98 1wfjA9 ASP 115 HA -0.04 0.06 0.35 -0.75 4.63 4.25 1wfjA9 ASP 115 HB2 -0.04 0.05 -0.27 -0.04 2.71 2.41 1wfjA9 ASP 115 HB3 -0.03 0.03 0.35 -0.04 2.70 3.01 1wfjA9 GLU 116 H -0.04 -0.09 -0.69 -0.55 8.60 7.23 1wfjA9 GLU 116 HA -0.02 0.02 0.20 -0.75 4.29 3.73 1wfjA9 GLU 116 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 1wfjA9 GLU 116 HB3 -0.02 0.16 0.45 -0.04 1.99 2.54 1wfjA9 GLU 116 HG2 -0.02 0.16 -0.25 -0.04 2.34 2.19 1wfjA9 GLU 116 HG3 -0.02 -0.19 -0.67 -0.04 2.34 1.42 1wfjA9 GLU 117 H -0.03 0.20 -0.02 -0.55 8.60 8.21 1wfjA9 GLU 117 HA 0.02 0.17 0.68 -0.75 4.29 4.41 1wfjA9 GLU 117 HB2 -0.03 0.08 0.14 -0.04 2.09 2.24 1wfjA9 GLU 117 HB3 -0.02 0.09 -0.07 -0.04 1.99 1.95 1wfjA9 GLU 117 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 1wfjA9 GLU 117 HG3 -0.00 -0.01 -0.09 -0.04 2.34 2.20 1wfjA9 TYR 118 H 0.13 0.18 0.15 -0.55 8.29 8.19 1wfjA9 TYR 118 HA -0.08 0.05 0.57 -0.75 4.56 4.35 1wfjA9 TYR 118 HB2 -0.04 -0.00 0.11 -0.04 3.06 3.09 1wfjA9 TYR 118 HB3 -0.03 -0.00 0.21 -0.04 2.98 3.11 1wfjA9 TYR 118 HD2 -0.03 -0.04 -0.07 -0.04 7.15 6.97 1wfjA9 TYR 118 HE2 -0.01 -0.11 0.04 -0.04 6.85 6.72 1wfjA9 LYS 119 H -0.30 0.34 0.54 -0.55 8.42 8.44 1wfjA9 LYS 119 HA -0.26 0.01 0.41 -0.75 4.32 3.73 1wfjA9 LYS 119 HB2 -0.71 -0.04 -0.02 -0.04 1.87 1.06 1wfjA9 LYS 119 HB3 -0.86 -0.04 -0.05 -0.04 1.79 0.80 1wfjA9 LYS 119 HG2 -0.28 -0.04 -0.08 -0.04 1.46 1.01 1wfjA9 LYS 119 HG3 -0.45 0.09 -0.08 -0.04 1.46 0.98 1wfjA9 LYS 119 HD2 -0.17 0.09 0.01 -0.04 1.69 1.57 1wfjA9 LYS 119 HD3 -0.21 -0.04 -0.04 -0.04 1.68 1.35 1wfjA9 LYS 119 HE2 -0.13 -0.08 -0.69 -0.04 2.99 2.04 1wfjA9 LYS 119 HE3 -0.09 -0.01 -0.04 -0.04 2.99 2.80 1wfjA9 GLY 120 H -0.61 0.38 0.13 -0.55 8.43 7.79 1wfjA9 GLY 120 HA2 -0.54 0.03 0.34 -0.51 4.01 3.33 1wfjA9 GLY 120 HA3 -0.14 0.15 0.51 -0.51 4.01 4.02 1wfjA9 GLU 121 H 0.08 0.68 0.29 -0.55 8.60 9.11 1wfjA9 GLU 121 HA 0.03 0.28 0.67 -0.75 4.29 4.50 1wfjA9 GLU 121 HB2 -0.05 -0.05 -0.37 -0.04 2.09 1.57 1wfjA9 GLU 121 HB3 0.09 0.07 -0.29 -0.04 1.99 1.82 1wfjA9 GLU 121 HG2 0.16 -0.08 -0.03 -0.04 2.34 2.35 1wfjA9 GLU 121 HG3 0.31 -0.06 -0.12 -0.04 2.34 2.43 1wfjA9 ILE 122 H 0.10 0.78 0.19 -0.55 8.25 8.77 1wfjA9 ILE 122 HA 0.32 0.13 1.17 -0.75 4.18 5.04 1wfjA9 ILE 122 HB 0.18 -0.02 -0.16 -0.04 1.89 1.85 1wfjA9 ILE 122 HG12 0.25 0.11 -0.25 -0.04 1.49 1.56 1wfjA9 ILE 122 HG13 0.30 0.03 -0.08 -0.04 1.21 1.42 1wfjA9 ILE 122 HG23 0.18 0.04 -0.05 -0.04 0.93 1.06 1wfjA9 ILE 122 HD13 0.06 -0.03 -0.23 -0.04 0.88 0.64 1wfjA9 TRP 123 H 0.54 0.65 0.30 -0.55 7.97 8.92 1wfjA9 TRP 123 HA 0.00 0.28 0.38 -0.75 4.62 4.52 1wfjA9 TRP 123 HB2 0.10 -0.13 0.07 -0.04 3.23 3.23 1wfjA9 TRP 123 HB3 0.05 0.02 -0.14 -0.04 3.23 3.12 1wfjA9 TRP 123 HD1 0.07 -0.01 -0.25 -0.04 7.22 6.99 1wfjA9 TRP 123 HE1 0.03 0.00 -0.12 -0.04 10.20 10.07 1wfjA9 TRP 123 HE3 -0.00 0.02 -0.28 -0.04 7.59 7.28 1wfjA9 TRP 123 HZ2 0.00 -0.00 -0.04 -0.04 7.44 7.36 1wfjA9 TRP 123 HZ3 -0.01 0.13 0.05 -0.04 7.13 7.25 1wfjA9 TRP 123 HH2 -0.01 0.01 -0.00 -0.04 7.19 7.15 1wfjA9 VAL 124 H 0.09 0.55 0.31 -0.55 8.24 8.64 1wfjA9 VAL 124 HA 0.27 0.10 0.76 -0.75 4.13 4.50 1wfjA9 VAL 124 HB 0.43 0.02 -0.08 -0.04 2.12 2.45 1wfjA9 VAL 124 HG13 0.19 0.00 -0.33 -0.04 0.97 0.80 1wfjA9 VAL 124 HG23 0.24 -0.01 -0.50 -0.04 0.95 0.64 1wfjA9 ALA 125 H 0.21 0.53 0.25 -0.55 8.40 8.84 1wfjA9 ALA 125 HA 0.16 0.30 0.67 -0.75 4.34 4.71 1wfjA9 ALA 125 HB3 0.14 0.02 -0.00 -0.04 1.41 1.53 1wfjA9 LEU 126 H 0.13 0.41 0.18 -0.55 8.37 8.54 1wfjA9 LEU 126 HA 0.14 0.40 1.13 -0.75 4.35 5.27 1wfjA9 LEU 126 HB2 0.08 -0.05 0.10 -0.04 1.64 1.73 1wfjA9 LEU 126 HB3 0.07 -0.07 -0.03 -0.04 1.64 1.57 1wfjA9 LEU 126 HG 0.16 -0.01 -0.41 -0.04 1.64 1.34 1wfjA9 LEU 126 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 1wfjA9 LEU 126 HD23 0.04 0.00 -0.21 -0.04 0.89 0.69 1wfjA9 SER 127 H 0.16 0.46 0.28 -0.55 8.46 8.82 1wfjA9 SER 127 HA 0.15 0.09 1.00 -0.75 4.49 4.98 1wfjA9 SER 127 HB2 0.11 -0.03 -0.04 -0.04 3.95 3.95 1wfjA9 SER 127 HB3 0.10 0.01 0.07 -0.04 3.93 4.07 1wfjA9 PHE 128 H 0.30 0.19 -0.03 -0.55 8.34 8.25 1wfjA9 PHE 128 HA 0.15 0.14 0.83 -0.75 4.62 4.99 1wfjA9 PHE 128 HB2 0.28 -0.17 -0.08 -0.04 3.15 3.14 1wfjA9 PHE 128 HB3 0.17 0.13 0.11 -0.04 3.06 3.43 1wfjA9 PHE 128 HD2 0.19 0.03 -0.13 -0.04 7.28 7.33 1wfjA9 PHE 128 HE2 -0.13 -0.03 -0.23 -0.04 7.38 6.96 1wfjA9 PHE 128 HZ -0.28 -0.20 -0.36 -0.04 7.32 6.43 1wfjA9 LYS 129 H -0.81 0.56 0.29 -0.55 8.42 7.91 1wfjA9 LYS 129 HA -0.20 0.27 0.90 -0.75 4.32 4.54 1wfjA9 LYS 129 HB2 -0.14 -0.06 0.09 -0.04 1.87 1.71 1wfjA9 LYS 129 HB3 -0.14 -0.04 0.07 -0.04 1.79 1.65 1wfjA9 LYS 129 HG2 -0.05 0.03 0.03 -0.04 1.46 1.44 1wfjA9 LYS 129 HG3 -0.02 0.16 -0.48 -0.04 1.46 1.07 1wfjA9 LYS 129 HD2 -0.02 -0.03 -0.13 -0.04 1.69 1.46 1wfjA9 LYS 129 HD3 -0.03 -0.05 -0.06 -0.04 1.68 1.50 1wfjA9 LYS 129 HE2 0.00 -0.05 -0.07 -0.04 2.99 2.83 1wfjA9 LYS 129 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 1wfjA9 PRO 130 HA -0.31 0.09 0.65 -0.51 4.44 4.36 1wfjA9 PRO 130 HB2 0.07 0.06 -0.08 -0.04 2.28 2.29 1wfjA9 PRO 130 HB3 0.23 -0.03 0.05 -0.04 2.02 2.23 1wfjA9 PRO 130 HG2 0.04 0.03 0.05 -0.04 2.03 2.11 1wfjA9 PRO 130 HG3 0.21 0.09 0.02 -0.04 2.03 2.31 1wfjA9 PRO 130 HD2 -0.08 0.13 0.19 -0.04 3.68 3.88 1wfjA9 PRO 130 HD3 -0.14 0.19 -0.15 -0.04 3.65 3.51 1wfjA9 SER 131 H -0.02 0.40 0.34 -0.55 8.46 8.64 1wfjA9 SER 131 HA -0.05 0.01 0.42 -0.75 4.49 4.11 1wfjA9 SER 131 HB2 -0.05 -0.03 0.17 -0.04 3.95 4.00 1wfjA9 SER 131 HB3 -0.06 0.02 0.27 -0.04 3.93 4.12 1wfjA9 GLY 132 H -0.03 0.36 0.26 -0.55 8.43 8.48 1wfjA9 GLY 132 HA2 0.01 0.05 0.39 -0.51 4.01 3.95 1wfjA9 GLY 132 HA3 -0.00 0.07 0.35 -0.51 4.01 3.92 1wfjA9 PRO 133 HA -0.01 0.04 0.55 -0.51 4.44 4.51 1wfjA9 PRO 133 HB2 -0.00 0.02 0.18 -0.04 2.28 2.43 1wfjA9 PRO 133 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 1wfjA9 PRO 133 HG2 0.00 0.05 0.14 -0.04 2.03 2.19 1wfjA9 PRO 133 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1wfjA9 PRO 133 HD2 0.00 0.14 0.16 -0.04 3.68 3.93 1wfjA9 PRO 133 HD3 0.01 0.09 0.19 -0.04 3.65 3.89 1wfjA9 SER 134 H -0.01 0.31 0.15 -0.55 8.46 8.36 1wfjA9 SER 134 HA -0.02 -0.03 0.34 -0.75 4.49 4.03 1wfjA9 SER 134 HB2 -0.01 -0.05 -0.43 -0.04 3.95 3.43 1wfjA9 SER 134 HB3 -0.01 0.08 0.00 -0.04 3.93 3.97 1wfjA9 SER 135 H -0.02 0.10 0.06 -0.55 8.46 8.06 1wfjA9 SER 135 HA -0.02 0.12 0.52 -0.75 4.49 4.36 1wfjA9 SER 135 HB2 -0.02 0.03 0.00 -0.04 3.95 3.92 1wfjA9 SER 135 HB3 -0.02 -0.00 0.06 -0.04 3.93 3.93 1wfjA9 GLY 136 H -0.01 0.25 0.07 -0.55 8.43 8.19 1wfjA9 GLY 136 HA2 -0.01 0.04 0.16 -0.51 4.01 3.70 1wfjA9 GLY 136 HA3 -0.01 0.13 0.40 -0.51 4.01 4.02