============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 11 1.000 -15.135 -1.891 -10.335 -99.200 -91.000 PHE 16 1.000 -11.318 -8.255 1.389 -99.200 -91.000 TYR 27 0.840 -15.975 13.861 5.560 -99.200 -91.000 TRP 33 1.040 -3.471 1.321 14.268 -99.200 -91.000 TRP6 33 1.020 -2.397 -0.293 12.924 -99.200 -91.000 HIS 63 0.900 -9.925 10.027 -2.339 -99.200 -91.000 HIS 67 0.900 -6.676 12.367 6.945 -99.200 -91.000 PHE 87 1.000 -1.375 -7.742 0.828 -99.200 -91.000 HIS 88 0.900 4.414 -11.636 2.882 -99.200 -91.000 PHE 96 1.000 2.488 -2.916 -4.557 -99.200 -91.000 HIS 109 0.900 0.429 14.569 0.512 -99.200 -91.000 TRP 123 1.040 7.186 -4.935 2.319 -99.200 -91.000 TRP6 123 1.020 5.894 -3.926 0.622 -99.200 -91.000 PHE 127 1.000 8.394 -9.973 4.345 -99.200 -91.000 PHE 133 1.000 7.902 -10.506 -0.054 -99.200 -91.000 PHE 150 1.000 12.903 3.760 -3.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5bA12 GLY 1 HA2 0.00 -0.09 0.21 -0.51 4.01 3.62 1x5bA12 GLY 1 HA3 0.00 0.03 0.14 -0.51 4.01 3.67 1x5bA12 SER 2 H 0.00 0.11 0.07 -0.55 8.46 8.09 1x5bA12 SER 2 HA 0.00 -0.03 0.28 -0.75 4.49 3.99 1x5bA12 SER 2 HB2 0.00 0.00 0.16 -0.04 3.95 4.07 1x5bA12 SER 2 HB3 0.00 -0.04 0.02 -0.04 3.93 3.87 1x5bA12 SER 3 H 0.00 -0.01 -0.46 -0.55 8.46 7.44 1x5bA12 SER 3 HA 0.00 0.20 0.64 -0.75 4.49 4.58 1x5bA12 SER 3 HB2 0.00 -0.10 -0.03 -0.04 3.95 3.78 1x5bA12 SER 3 HB3 0.00 -0.05 -0.15 -0.04 3.93 3.70 1x5bA12 GLY 4 H 0.00 0.08 -0.05 -0.55 8.43 7.92 1x5bA12 GLY 4 HA2 0.00 0.02 0.26 -0.51 4.01 3.78 1x5bA12 GLY 4 HA3 0.00 0.23 0.91 -0.51 4.01 4.65 1x5bA12 SER 5 H 0.01 0.29 -0.04 -0.55 8.46 8.17 1x5bA12 SER 5 HA 0.01 0.15 0.93 -0.75 4.49 4.83 1x5bA12 SER 5 HB2 0.01 0.01 0.04 -0.04 3.95 3.96 1x5bA12 SER 5 HB3 0.01 0.04 0.23 -0.04 3.93 4.17 1x5bA12 SER 6 H 0.01 0.26 -0.15 -0.55 8.46 8.03 1x5bA12 SER 6 HA 0.01 0.24 0.78 -0.75 4.49 4.77 1x5bA12 SER 6 HB2 0.01 -0.01 -0.05 -0.04 3.95 3.86 1x5bA12 SER 6 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 1x5bA12 GLY 7 H 0.01 0.08 -0.11 -0.55 8.43 7.87 1x5bA12 GLY 7 HA2 0.01 0.12 0.50 -0.51 4.01 4.13 1x5bA12 GLY 7 HA3 0.01 0.00 0.30 -0.51 4.01 3.81 1x5bA12 MET 8 H 0.01 0.07 -0.03 -0.55 8.47 7.97 1x5bA12 MET 8 HA 0.02 0.27 0.85 -0.75 4.52 4.90 1x5bA12 MET 8 HB2 0.02 0.07 0.01 -0.04 2.15 2.21 1x5bA12 MET 8 HB3 0.01 -0.02 -0.15 -0.04 2.03 1.84 1x5bA12 MET 8 HG2 0.02 -0.09 -0.04 -0.04 2.63 2.47 1x5bA12 MET 8 HG3 0.02 0.01 -0.41 -0.04 2.56 2.14 1x5bA12 MET 8 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.00 1x5bA12 PRO 9 HA 0.05 0.06 0.42 -0.51 4.44 4.46 1x5bA12 PRO 9 HB2 0.08 -0.04 0.10 -0.04 2.28 2.38 1x5bA12 PRO 9 HB3 0.03 0.07 0.09 -0.04 2.02 2.16 1x5bA12 PRO 9 HG2 0.05 0.03 0.15 -0.04 2.03 2.22 1x5bA12 PRO 9 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 1x5bA12 PRO 9 HD2 0.03 0.09 0.18 -0.04 3.68 3.94 1x5bA12 PRO 9 HD3 0.02 0.20 0.15 -0.04 3.65 3.97 1x5bA12 LEU 10 H 0.06 0.23 0.20 -0.55 8.37 8.31 1x5bA12 LEU 10 HA 0.05 0.16 0.56 -0.75 4.35 4.36 1x5bA12 LEU 10 HB2 0.04 0.01 0.16 -0.04 1.64 1.82 1x5bA12 LEU 10 HB3 0.03 -0.02 0.22 -0.04 1.64 1.84 1x5bA12 LEU 10 HG 0.02 0.01 -0.03 -0.04 1.64 1.60 1x5bA12 LEU 10 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1x5bA12 LEU 10 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1x5bA12 PHE 11 H 0.19 0.15 -0.88 -0.55 8.34 7.25 1x5bA12 PHE 11 HA 0.01 0.06 0.43 -0.75 4.62 4.36 1x5bA12 PHE 11 HB2 0.01 -0.03 -0.00 -0.04 3.15 3.09 1x5bA12 PHE 11 HB3 0.01 0.03 -0.07 -0.04 3.06 2.99 1x5bA12 PHE 11 HD2 0.01 -0.02 -0.06 -0.04 7.28 7.17 1x5bA12 PHE 11 HE2 0.02 -0.06 0.02 -0.04 7.38 7.32 1x5bA12 PHE 11 HZ 0.02 -0.04 0.03 -0.04 7.32 7.29 1x5bA12 THR 12 H -1.05 0.10 0.14 -0.55 8.28 6.92 1x5bA12 THR 12 HA -0.25 0.17 0.76 -0.75 4.39 4.31 1x5bA12 THR 12 HB -0.23 0.01 -0.06 -0.04 4.32 4.00 1x5bA12 THR 12 HG23 -0.12 0.02 -0.03 -0.04 1.22 1.05 1x5bA12 ALA 13 H -0.16 0.20 0.13 -0.55 8.40 8.02 1x5bA12 ALA 13 HA -0.11 0.14 0.85 -0.75 4.34 4.46 1x5bA12 ALA 13 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.37 1x5bA12 ASN 14 H 0.01 0.16 0.15 -0.55 8.53 8.31 1x5bA12 ASN 14 HA 0.05 0.27 0.80 -0.75 4.76 5.13 1x5bA12 ASN 14 HB2 0.11 -0.05 0.13 -0.04 2.88 3.03 1x5bA12 ASN 14 HB3 0.25 -0.12 0.03 -0.04 2.79 2.91 1x5bA12 ASN 14 HD21 0.03 0.38 0.15 -0.04 7.03 7.55 1x5bA12 ASN 14 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 1x5bA12 PRO 15 HA -0.05 0.14 0.36 -0.51 4.44 4.38 1x5bA12 PRO 15 HB2 -0.31 0.06 0.04 -0.04 2.28 2.02 1x5bA12 PRO 15 HB3 -0.10 0.09 0.10 -0.04 2.02 2.07 1x5bA12 PRO 15 HG2 -0.23 -0.01 -0.03 -0.04 2.03 1.72 1x5bA12 PRO 15 HG3 -0.02 0.10 0.05 -0.04 2.03 2.12 1x5bA12 PRO 15 HD2 0.26 0.02 0.19 -0.04 3.68 4.12 1x5bA12 PRO 15 HD3 0.05 0.28 0.21 -0.04 3.65 4.15 1x5bA12 PHE 16 H 0.31 -0.00 -0.63 -0.55 8.34 7.47 1x5bA12 PHE 16 HA 0.00 0.22 0.72 -0.75 4.62 4.81 1x5bA12 PHE 16 HB2 0.02 0.05 -0.09 -0.04 3.15 3.09 1x5bA12 PHE 16 HB3 0.02 0.02 -0.03 -0.04 3.06 3.02 1x5bA12 PHE 16 HD2 0.01 -0.01 -0.09 -0.04 7.28 7.14 1x5bA12 PHE 16 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.28 1x5bA12 PHE 16 HZ 0.01 0.02 -0.11 -0.04 7.32 7.20 1x5bA12 GLU 17 H 0.19 0.08 -0.09 -0.55 8.60 8.23 1x5bA12 GLU 17 HA 0.09 0.05 0.24 -0.75 4.29 3.91 1x5bA12 GLU 17 HB2 0.11 -0.03 0.13 -0.04 2.09 2.25 1x5bA12 GLU 17 HB3 0.08 0.08 0.03 -0.04 1.99 2.14 1x5bA12 GLU 17 HG2 0.06 0.01 -0.12 -0.04 2.34 2.25 1x5bA12 GLU 17 HG3 0.08 0.02 0.00 -0.04 2.34 2.40 1x5bA12 GLN 18 H 0.04 0.18 -0.53 -0.55 8.47 7.61 1x5bA12 GLN 18 HA 0.01 0.06 0.27 -0.75 4.36 3.95 1x5bA12 GLN 18 HB2 -0.00 0.03 -0.00 -0.04 2.15 2.14 1x5bA12 GLN 18 HB3 -0.02 0.01 -0.01 -0.04 2.02 1.96 1x5bA12 GLN 18 HG2 -0.02 0.03 -0.05 -0.04 2.40 2.32 1x5bA12 GLN 18 HG3 -0.01 -0.01 -0.18 -0.04 2.39 2.15 1x5bA12 GLN 18 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1x5bA12 GLN 18 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 1x5bA12 ASP 19 H 0.01 0.25 -0.15 -0.55 8.40 7.95 1x5bA12 ASP 19 HA -0.00 0.09 0.60 -0.75 4.63 4.56 1x5bA12 ASP 19 HB2 0.01 0.04 0.14 -0.04 2.71 2.86 1x5bA12 ASP 19 HB3 0.00 -0.02 -0.05 -0.04 2.70 2.58 1x5bA12 VAL 20 H 0.06 0.64 0.03 -0.55 8.24 8.42 1x5bA12 VAL 20 HA 0.02 -0.02 0.24 -0.75 4.13 3.63 1x5bA12 VAL 20 HB 0.07 0.01 -0.18 -0.04 2.12 1.98 1x5bA12 VAL 20 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.74 1x5bA12 VAL 20 HG23 0.15 -0.06 -0.18 -0.04 0.95 0.81 1x5bA12 GLU 21 H 0.01 0.42 -0.92 -0.55 8.60 7.57 1x5bA12 GLU 21 HA -0.03 0.08 0.60 -0.75 4.29 4.18 1x5bA12 GLU 21 HB2 -0.01 -0.06 -0.02 -0.04 2.09 1.97 1x5bA12 GLU 21 HB3 0.00 0.31 0.06 -0.04 1.99 2.32 1x5bA12 GLU 21 HG2 -0.02 0.05 -0.21 -0.04 2.34 2.12 1x5bA12 GLU 21 HG3 -0.04 -0.10 -0.16 -0.04 2.34 2.00 1x5bA12 LYS 22 H -0.01 0.32 0.07 -0.55 8.42 8.25 1x5bA12 LYS 22 HA -0.02 0.02 0.47 -0.75 4.32 4.03 1x5bA12 LYS 22 HB2 -0.01 0.14 0.24 -0.04 1.87 2.19 1x5bA12 LYS 22 HB3 -0.01 -0.03 0.15 -0.04 1.79 1.85 1x5bA12 LYS 22 HG2 -0.01 -0.04 -0.03 -0.04 1.46 1.34 1x5bA12 LYS 22 HG3 -0.02 -0.02 0.11 -0.04 1.46 1.49 1x5bA12 LYS 22 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.62 1x5bA12 LYS 22 HD3 -0.02 0.04 0.02 -0.04 1.68 1.69 1x5bA12 LYS 22 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.91 1x5bA12 LYS 22 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1x5bA12 ALA 23 H -0.02 0.60 -0.26 -0.55 8.40 8.17 1x5bA12 ALA 23 HA -0.03 0.05 0.55 -0.75 4.34 4.15 1x5bA12 ALA 23 HB3 -0.06 0.01 -0.08 -0.04 1.41 1.24 1x5bA12 THR 24 H -0.04 0.24 -0.31 -0.55 8.28 7.62 1x5bA12 THR 24 HA -0.09 0.07 0.51 -0.75 4.39 4.12 1x5bA12 THR 24 HB -0.08 0.07 0.11 -0.04 4.32 4.37 1x5bA12 THR 24 HG23 -0.06 -0.06 -0.18 -0.04 1.22 0.89 1x5bA12 ASN 25 H -0.02 0.08 -0.73 -0.55 8.53 7.31 1x5bA12 ASN 25 HA 0.01 -0.00 0.33 -0.75 4.76 4.34 1x5bA12 ASN 25 HB2 0.00 0.25 0.13 -0.04 2.88 3.23 1x5bA12 ASN 25 HB3 0.07 -0.20 0.00 -0.04 2.79 2.63 1x5bA12 ASN 25 HD21 -0.04 0.05 0.05 -0.04 7.03 7.05 1x5bA12 ASN 25 HD22 -0.12 -0.02 -0.00 -0.04 7.74 7.56 1x5bA12 GLU 26 H 0.17 0.13 0.12 -0.55 8.60 8.47 1x5bA12 GLU 26 HA 0.23 0.19 0.57 -0.75 4.29 4.51 1x5bA12 GLU 26 HB2 0.09 -0.02 0.20 -0.04 2.09 2.32 1x5bA12 GLU 26 HB3 0.15 -0.02 0.13 -0.04 1.99 2.20 1x5bA12 GLU 26 HG2 0.26 -0.01 0.06 -0.04 2.34 2.61 1x5bA12 GLU 26 HG3 0.18 0.05 -0.10 -0.04 2.34 2.43 1x5bA12 TYR 27 H 0.27 0.02 -0.89 -0.55 8.29 7.14 1x5bA12 TYR 27 HA 0.02 0.22 0.88 -0.75 4.56 4.92 1x5bA12 TYR 27 HB2 0.02 -0.05 -0.05 -0.04 3.06 2.94 1x5bA12 TYR 27 HB3 0.01 0.00 -0.04 -0.04 2.98 2.92 1x5bA12 TYR 27 HD2 0.02 -0.13 -0.24 -0.04 7.15 6.76 1x5bA12 TYR 27 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 1x5bA12 ASN 28 H 0.18 -0.02 -0.07 -0.55 8.53 8.07 1x5bA12 ASN 28 HA 0.09 -0.01 0.35 -0.75 4.76 4.45 1x5bA12 ASN 28 HB2 0.08 0.14 -0.07 -0.04 2.88 2.98 1x5bA12 ASN 28 HB3 0.05 -0.08 0.12 -0.04 2.79 2.84 1x5bA12 ASN 28 HD21 -0.00 0.26 -0.04 -0.04 7.03 7.21 1x5bA12 ASN 28 HD22 0.01 0.23 0.06 -0.04 7.74 8.00 1x5bA12 THR 29 H 0.07 0.01 0.16 -0.55 8.28 7.98 1x5bA12 THR 29 HA 0.07 0.22 0.72 -0.75 4.39 4.66 1x5bA12 THR 29 HB 0.05 -0.11 0.15 -0.04 4.32 4.37 1x5bA12 THR 29 HG23 0.04 0.00 -0.06 -0.04 1.22 1.16 1x5bA12 THR 30 H 0.06 0.04 0.13 -0.55 8.28 7.96 1x5bA12 THR 30 HA 0.06 0.26 0.79 -0.75 4.39 4.75 1x5bA12 THR 30 HB 0.07 -0.05 0.10 -0.04 4.32 4.39 1x5bA12 THR 30 HG23 0.07 0.01 -0.19 -0.04 1.22 1.06 1x5bA12 GLU 31 H -0.01 0.16 0.08 -0.55 8.60 8.29 1x5bA12 GLU 31 HA -0.18 0.12 0.37 -0.75 4.29 3.85 1x5bA12 GLU 31 HB2 -0.08 -0.00 0.18 -0.04 2.09 2.14 1x5bA12 GLU 31 HB3 -0.68 -0.04 -0.01 -0.04 1.99 1.22 1x5bA12 GLU 31 HG2 -0.25 0.01 -0.01 -0.04 2.34 2.05 1x5bA12 GLU 31 HG3 -0.28 0.07 0.01 -0.04 2.34 2.10 1x5bA12 ASP 32 H -0.11 0.31 0.27 -0.55 8.40 8.32 1x5bA12 ASP 32 HA 0.04 0.08 0.53 -0.75 4.63 4.52 1x5bA12 ASP 32 HB2 -0.04 0.04 0.28 -0.04 2.71 2.95 1x5bA12 ASP 32 HB3 0.01 -0.10 0.15 -0.04 2.70 2.73 1x5bA12 TRP 33 H 0.19 0.59 0.26 -0.55 7.97 8.46 1x5bA12 TRP 33 HA 0.01 0.03 0.34 -0.75 4.62 4.25 1x5bA12 TRP 33 HB2 0.01 0.02 0.15 -0.04 3.23 3.37 1x5bA12 TRP 33 HB3 0.01 0.02 -0.02 -0.04 3.23 3.20 1x5bA12 TRP 33 HD1 0.01 0.08 0.10 -0.04 7.22 7.37 1x5bA12 TRP 33 HE1 0.01 0.01 0.01 -0.04 10.20 10.20 1x5bA12 TRP 33 HE3 0.01 -0.09 -0.00 -0.04 7.59 7.47 1x5bA12 TRP 33 HZ2 0.02 0.03 -0.03 -0.04 7.44 7.42 1x5bA12 TRP 33 HZ3 0.01 0.01 -0.03 -0.04 7.13 7.08 1x5bA12 TRP 33 HH2 0.02 0.06 -0.03 -0.04 7.19 7.20 1x5bA12 SER 34 H 0.20 0.13 -0.18 -0.55 8.46 8.06 1x5bA12 SER 34 HA 0.11 0.08 0.30 -0.75 4.49 4.24 1x5bA12 SER 34 HB2 0.07 -0.02 -0.01 -0.04 3.95 3.95 1x5bA12 SER 34 HB3 0.06 0.06 0.01 -0.04 3.93 4.02 1x5bA12 LEU 35 H 0.05 0.24 -0.57 -0.55 8.37 7.54 1x5bA12 LEU 35 HA 0.03 0.14 0.70 -0.75 4.35 4.47 1x5bA12 LEU 35 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 1x5bA12 LEU 35 HB3 -0.01 0.08 0.08 -0.04 1.64 1.75 1x5bA12 LEU 35 HG 0.00 0.00 -0.00 -0.04 1.64 1.60 1x5bA12 LEU 35 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.80 1x5bA12 LEU 35 HD23 -0.01 -0.03 -0.24 -0.04 0.89 0.58 1x5bA12 ILE 36 H -0.01 0.53 0.11 -0.55 8.25 8.33 1x5bA12 ILE 36 HA -0.04 -0.00 0.32 -0.75 4.18 3.70 1x5bA12 ILE 36 HB -0.04 0.01 0.16 -0.04 1.89 1.98 1x5bA12 ILE 36 HG12 -0.24 0.01 -0.03 -0.04 1.49 1.19 1x5bA12 ILE 36 HG13 -0.21 0.11 -0.07 -0.04 1.21 1.00 1x5bA12 ILE 36 HG23 -0.10 -0.01 -0.11 -0.04 0.93 0.66 1x5bA12 ILE 36 HD13 -0.90 -0.01 -0.23 -0.04 0.88 -0.29 1x5bA12 MET 37 H 0.15 0.59 -0.20 -0.55 8.47 8.47 1x5bA12 MET 37 HA 0.12 -0.02 0.35 -0.75 4.52 4.21 1x5bA12 MET 37 HB2 0.13 0.14 0.01 -0.04 2.15 2.38 1x5bA12 MET 37 HB3 0.08 0.02 -0.10 -0.04 2.03 1.99 1x5bA12 MET 37 HG2 0.29 -0.03 0.00 -0.04 2.63 2.84 1x5bA12 MET 37 HG3 0.12 0.02 -0.03 -0.04 2.56 2.62 1x5bA12 MET 37 HE3 0.19 -0.01 -0.04 -0.04 2.10 2.20 1x5bA12 ASP 38 H 0.06 0.25 -0.34 -0.55 8.40 7.82 1x5bA12 ASP 38 HA 0.03 -0.00 0.32 -0.75 4.63 4.22 1x5bA12 ASP 38 HB2 0.02 0.06 0.20 -0.04 2.71 2.95 1x5bA12 ASP 38 HB3 0.01 0.10 0.10 -0.04 2.70 2.88 1x5bA12 ILE 39 H 0.04 0.42 -0.50 -0.55 8.25 7.66 1x5bA12 ILE 39 HA 0.03 0.05 0.55 -0.75 4.18 4.05 1x5bA12 ILE 39 HB 0.05 0.12 0.18 -0.04 1.89 2.20 1x5bA12 ILE 39 HG12 0.03 -0.09 -0.04 -0.04 1.49 1.35 1x5bA12 ILE 39 HG13 0.02 0.12 -0.08 -0.04 1.21 1.23 1x5bA12 ILE 39 HG23 0.20 -0.04 -0.07 -0.04 0.93 0.97 1x5bA12 ILE 39 HD13 0.01 -0.03 -0.24 -0.04 0.88 0.58 1x5bA12 CYS 40 H 0.06 0.50 0.11 -0.55 8.50 8.63 1x5bA12 CYS 40 HA 0.05 -0.07 0.31 -0.75 4.58 4.13 1x5bA12 CYS 40 HB2 0.05 0.03 0.07 -0.04 2.97 3.08 1x5bA12 CYS 40 HB3 0.06 0.06 0.11 -0.04 2.97 3.16 1x5bA12 ASP 41 H 0.05 0.53 -0.24 -0.55 8.40 8.19 1x5bA12 ASP 41 HA 0.04 -0.02 0.28 -0.75 4.63 4.17 1x5bA12 ASP 41 HB2 0.03 0.09 0.03 -0.04 2.71 2.82 1x5bA12 ASP 41 HB3 0.02 0.09 -0.05 -0.04 2.70 2.72 1x5bA12 LYS 42 H 0.05 0.49 -0.39 -0.55 8.42 8.02 1x5bA12 LYS 42 HA -0.00 -0.01 0.31 -0.75 4.32 3.87 1x5bA12 LYS 42 HB2 0.22 -0.02 0.15 -0.04 1.87 2.18 1x5bA12 LYS 42 HB3 -0.26 -0.12 -0.02 -0.04 1.79 1.35 1x5bA12 LYS 42 HG2 -0.14 -0.05 0.10 -0.04 1.46 1.32 1x5bA12 LYS 42 HG3 -0.03 0.30 0.34 -0.04 1.46 2.02 1x5bA12 LYS 42 HD2 -0.15 -0.12 0.08 -0.04 1.69 1.46 1x5bA12 LYS 42 HD3 -0.67 -0.07 -0.03 -0.04 1.68 0.86 1x5bA12 LYS 42 HE2 -0.15 0.01 0.03 -0.04 2.99 2.84 1x5bA12 LYS 42 HE3 -0.07 0.02 -0.05 -0.04 2.99 2.85 1x5bA12 VAL 43 H 0.31 0.27 -0.07 -0.55 8.24 8.20 1x5bA12 VAL 43 HA 0.24 -0.19 0.30 -0.75 4.13 3.72 1x5bA12 VAL 43 HB 0.08 0.16 0.03 -0.04 2.12 2.35 1x5bA12 VAL 43 HG13 0.07 -0.04 -0.27 -0.04 0.97 0.69 1x5bA12 VAL 43 HG23 0.09 -0.02 -0.10 -0.04 0.95 0.88 1x5bA12 GLY 44 H 0.07 0.30 -0.41 -0.55 8.43 7.84 1x5bA12 GLY 44 HA2 0.03 -0.03 0.38 -0.51 4.01 3.88 1x5bA12 GLY 44 HA3 0.03 0.05 0.32 -0.51 4.01 3.90 1x5bA12 SER 45 H 0.04 0.60 -0.11 -0.55 8.46 8.45 1x5bA12 SER 45 HA 0.02 0.11 0.80 -0.75 4.49 4.66 1x5bA12 SER 45 HB2 0.01 -0.04 0.06 -0.04 3.95 3.94 1x5bA12 SER 45 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 1x5bA12 THR 46 H 0.06 0.69 -0.44 -0.55 8.28 8.03 1x5bA12 THR 46 HA 0.05 0.16 0.83 -0.75 4.39 4.68 1x5bA12 THR 46 HB 0.20 -0.18 0.06 -0.04 4.32 4.35 1x5bA12 THR 46 HG23 0.17 -0.09 0.00 -0.04 1.22 1.26 1x5bA12 PRO 47 HA 0.01 0.18 0.50 -0.51 4.44 4.61 1x5bA12 PRO 47 HB2 -0.00 0.04 0.01 -0.04 2.28 2.29 1x5bA12 PRO 47 HB3 0.00 0.09 0.12 -0.04 2.02 2.19 1x5bA12 PRO 47 HG2 0.02 -0.09 0.15 -0.04 2.03 2.07 1x5bA12 PRO 47 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 1x5bA12 PRO 47 HD2 0.04 0.07 0.26 -0.04 3.68 4.02 1x5bA12 PRO 47 HD3 0.02 0.25 0.15 -0.04 3.65 4.04 1x5bA12 ASN 48 H 0.03 0.19 0.01 -0.55 8.53 8.22 1x5bA12 ASN 48 HA -0.03 0.28 0.83 -0.75 4.76 5.09 1x5bA12 ASN 48 HB2 0.02 0.04 0.06 -0.04 2.88 2.95 1x5bA12 ASN 48 HB3 -0.02 -0.05 0.16 -0.04 2.79 2.84 1x5bA12 ASN 48 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.96 1x5bA12 ASN 48 HD22 -0.02 0.06 -0.05 -0.04 7.74 7.68 1x5bA12 GLY 49 H 0.05 0.26 -0.57 -0.55 8.43 7.63 1x5bA12 GLY 49 HA2 -0.05 -0.02 0.32 -0.51 4.01 3.74 1x5bA12 GLY 49 HA3 0.12 0.23 0.25 -0.51 4.01 4.10 1x5bA12 ALA 50 H -0.04 0.28 -0.44 -0.55 8.40 7.66 1x5bA12 ALA 50 HA 0.11 0.02 0.33 -0.75 4.34 4.04 1x5bA12 ALA 50 HB3 -0.11 0.01 -0.04 -0.04 1.41 1.24 1x5bA12 LYS 51 H -0.13 0.39 -0.44 -0.55 8.42 7.68 1x5bA12 LYS 51 HA -0.16 0.15 0.74 -0.75 4.32 4.29 1x5bA12 LYS 51 HB2 -0.08 0.07 0.18 -0.04 1.87 2.00 1x5bA12 LYS 51 HB3 -0.08 0.00 -0.02 -0.04 1.79 1.65 1x5bA12 LYS 51 HG2 -0.14 -0.03 -0.12 -0.04 1.46 1.13 1x5bA12 LYS 51 HG3 -0.08 0.02 0.01 -0.04 1.46 1.37 1x5bA12 LYS 51 HD2 -0.12 -0.01 0.02 -0.04 1.69 1.54 1x5bA12 LYS 51 HD3 -0.12 0.02 -0.04 -0.04 1.68 1.50 1x5bA12 LYS 51 HE2 -0.06 0.02 -0.01 -0.04 2.99 2.89 1x5bA12 LYS 51 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1x5bA12 ASP 52 H -0.16 0.68 0.12 -0.55 8.40 8.50 1x5bA12 ASP 52 HA -0.07 0.09 0.37 -0.75 4.63 4.27 1x5bA12 ASP 52 HB2 -0.12 0.02 0.04 -0.04 2.71 2.61 1x5bA12 ASP 52 HB3 0.10 -0.10 -0.05 -0.04 2.70 2.61 1x5bA12 CYS 53 H -0.83 0.59 -0.05 -0.55 8.50 7.65 1x5bA12 CYS 53 HA -0.40 -0.06 0.35 -0.75 4.58 3.72 1x5bA12 CYS 53 HB2 -1.13 0.02 0.09 -0.04 2.97 1.91 1x5bA12 CYS 53 HB3 -0.22 0.05 0.07 -0.04 2.97 2.83 1x5bA12 LEU 54 H -0.10 0.30 -0.30 -0.55 8.37 7.72 1x5bA12 LEU 54 HA 0.09 -0.01 0.36 -0.75 4.35 4.03 1x5bA12 LEU 54 HB2 -0.11 0.09 0.15 -0.04 1.64 1.73 1x5bA12 LEU 54 HB3 -0.13 0.12 0.12 -0.04 1.64 1.71 1x5bA12 LEU 54 HG 0.00 -0.03 -0.18 -0.04 1.64 1.39 1x5bA12 LEU 54 HD13 0.07 -0.02 0.00 -0.04 0.93 0.94 1x5bA12 LEU 54 HD23 -0.34 0.02 -0.06 -0.04 0.89 0.47 1x5bA12 LYS 55 H -0.06 0.54 -0.43 -0.55 8.42 7.92 1x5bA12 LYS 55 HA 0.03 0.00 0.33 -0.75 4.32 3.94 1x5bA12 LYS 55 HB2 -0.02 0.25 0.16 -0.04 1.87 2.21 1x5bA12 LYS 55 HB3 0.02 0.02 0.03 -0.04 1.79 1.83 1x5bA12 LYS 55 HG2 0.05 -0.02 0.07 -0.04 1.46 1.53 1x5bA12 LYS 55 HG3 0.03 -0.03 -0.00 -0.04 1.46 1.42 1x5bA12 LYS 55 HD2 0.12 -0.01 -0.10 -0.04 1.69 1.67 1x5bA12 LYS 55 HD3 0.17 0.00 0.03 -0.04 1.68 1.84 1x5bA12 LYS 55 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 1x5bA12 LYS 55 HE3 0.21 0.00 -0.02 -0.04 2.99 3.15 1x5bA12 ALA 56 H 0.02 0.46 -0.51 -0.55 8.40 7.82 1x5bA12 ALA 56 HA 0.08 0.12 0.73 -0.75 4.34 4.51 1x5bA12 ALA 56 HB3 0.08 0.01 0.01 -0.04 1.41 1.46 1x5bA12 ILE 57 H 0.05 0.44 0.08 -0.55 8.25 8.27 1x5bA12 ILE 57 HA 0.05 0.04 0.35 -0.75 4.18 3.87 1x5bA12 ILE 57 HB 0.12 0.05 0.15 -0.04 1.89 2.17 1x5bA12 ILE 57 HG12 0.05 -0.01 -0.03 -0.04 1.49 1.46 1x5bA12 ILE 57 HG13 0.05 0.20 -0.18 -0.04 1.21 1.25 1x5bA12 ILE 57 HG23 0.12 -0.00 -0.06 -0.04 0.93 0.95 1x5bA12 ILE 57 HD13 0.10 -0.02 -0.11 -0.04 0.88 0.81 1x5bA12 MET 58 H 0.09 0.58 -0.19 -0.55 8.47 8.40 1x5bA12 MET 58 HA 0.12 0.07 0.45 -0.75 4.52 4.40 1x5bA12 MET 58 HB2 0.09 0.07 0.03 -0.04 2.15 2.30 1x5bA12 MET 58 HB3 0.09 0.01 -0.07 -0.04 2.03 2.03 1x5bA12 MET 58 HG2 0.18 0.03 -0.01 -0.04 2.63 2.79 1x5bA12 MET 58 HG3 0.20 -0.00 -0.05 -0.04 2.56 2.66 1x5bA12 MET 58 HE3 0.03 0.01 -0.08 -0.04 2.10 2.01 1x5bA12 LYS 59 H 0.07 0.24 -0.25 -0.55 8.42 7.93 1x5bA12 LYS 59 HA 0.05 0.03 0.28 -0.75 4.32 3.94 1x5bA12 LYS 59 HB2 0.07 0.06 0.17 -0.04 1.87 2.13 1x5bA12 LYS 59 HB3 0.06 -0.04 -0.01 -0.04 1.79 1.76 1x5bA12 LYS 59 HG2 0.08 0.12 0.19 -0.04 1.46 1.81 1x5bA12 LYS 59 HG3 0.11 -0.05 0.11 -0.04 1.46 1.58 1x5bA12 LYS 59 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 1x5bA12 LYS 59 HD3 0.03 -0.00 0.05 -0.04 1.68 1.71 1x5bA12 LYS 59 HE2 0.05 -0.02 0.00 -0.04 2.99 2.98 1x5bA12 LYS 59 HE3 0.09 0.01 0.04 -0.04 2.99 3.09 1x5bA12 ARG 60 H 0.05 0.41 -0.55 -0.55 8.46 7.82 1x5bA12 ARG 60 HA 0.04 0.03 0.43 -0.75 4.34 4.09 1x5bA12 ARG 60 HB2 0.02 0.11 0.02 -0.04 1.90 2.01 1x5bA12 ARG 60 HB3 -0.03 -0.04 -0.09 -0.04 1.80 1.60 1x5bA12 ARG 60 HG2 0.02 0.22 -0.04 -0.04 1.67 1.83 1x5bA12 ARG 60 HG3 -0.01 0.01 -0.15 -0.04 1.67 1.48 1x5bA12 ARG 60 HD2 -0.04 0.00 -0.14 -0.04 3.22 3.00 1x5bA12 ARG 60 HD3 -0.02 -0.06 -0.12 -0.04 3.22 2.98 1x5bA12 VAL 61 H 0.06 0.31 -0.16 -0.55 8.24 7.90 1x5bA12 VAL 61 HA 0.05 -0.06 0.43 -0.75 4.13 3.80 1x5bA12 VAL 61 HB 0.07 0.14 0.19 -0.04 2.12 2.49 1x5bA12 VAL 61 HG13 0.05 -0.03 -0.07 -0.04 0.97 0.88 1x5bA12 VAL 61 HG23 0.10 -0.03 0.01 -0.04 0.95 0.99 1x5bA12 ASN 62 H 0.06 0.43 -0.38 -0.55 8.53 8.10 1x5bA12 ASN 62 HA 0.03 0.12 0.60 -0.75 4.76 4.76 1x5bA12 ASN 62 HB2 0.04 0.04 0.01 -0.04 2.88 2.93 1x5bA12 ASN 62 HB3 0.02 -0.03 0.13 -0.04 2.79 2.87 1x5bA12 ASN 62 HD21 0.04 0.13 -0.11 -0.04 7.03 7.05 1x5bA12 ASN 62 HD22 0.02 -0.05 -0.09 -0.04 7.74 7.58 1x5bA12 HIS 63 H 0.13 0.42 -0.80 -0.55 8.41 7.62 1x5bA12 HIS 63 HA 0.00 -0.01 0.47 -0.75 4.63 4.34 1x5bA12 HIS 63 HB2 0.01 0.02 0.19 -0.04 3.26 3.44 1x5bA12 HIS 63 HB3 -0.00 0.05 0.07 -0.04 3.20 3.28 1x5bA12 HIS 63 HD2 0.01 0.07 0.06 -0.04 6.97 7.07 1x5bA12 HIS 63 HE1 0.03 -0.01 0.06 -0.04 7.75 7.79 1x5bA12 LYS 64 H -0.68 0.05 0.17 -0.55 8.42 7.41 1x5bA12 LYS 64 HA -0.16 0.12 0.38 -0.75 4.32 3.91 1x5bA12 LYS 64 HB2 -0.48 -0.10 0.20 -0.04 1.87 1.45 1x5bA12 LYS 64 HB3 -0.19 0.01 0.01 -0.04 1.79 1.57 1x5bA12 LYS 64 HG2 -0.11 -0.02 0.06 -0.04 1.46 1.35 1x5bA12 LYS 64 HG3 -0.11 0.07 0.08 -0.04 1.46 1.45 1x5bA12 LYS 64 HD2 -0.17 0.01 0.13 -0.04 1.69 1.62 1x5bA12 LYS 64 HD3 -0.14 -0.04 0.08 -0.04 1.68 1.55 1x5bA12 LYS 64 HE2 -0.04 -0.02 0.03 -0.04 2.99 2.92 1x5bA12 LYS 64 HE3 -0.05 -0.02 0.03 -0.04 2.99 2.91 1x5bA12 VAL 65 H -0.64 -0.02 -0.06 -0.55 8.24 6.97 1x5bA12 VAL 65 HA -0.04 0.15 0.53 -0.75 4.13 4.02 1x5bA12 VAL 65 HB 0.35 -0.06 0.08 -0.04 2.12 2.45 1x5bA12 VAL 65 HG13 0.07 -0.04 0.01 -0.04 0.97 0.98 1x5bA12 VAL 65 HG23 0.06 0.02 0.07 -0.04 0.95 1.06 1x5bA12 PRO 66 HA -0.19 0.19 0.44 -0.51 4.44 4.37 1x5bA12 PRO 66 HB2 -0.59 -0.02 0.01 -0.04 2.28 1.63 1x5bA12 PRO 66 HB3 -0.76 0.13 0.15 -0.04 2.02 1.49 1x5bA12 PRO 66 HG2 -0.08 -0.09 0.18 -0.04 2.03 2.00 1x5bA12 PRO 66 HG3 -0.13 0.11 0.15 -0.04 2.03 2.12 1x5bA12 PRO 66 HD2 -0.03 0.04 0.28 -0.04 3.68 3.93 1x5bA12 PRO 66 HD3 -0.08 0.31 0.29 -0.04 3.65 4.14 1x5bA12 HIS 67 H 0.05 0.18 0.01 -0.55 8.41 8.10 1x5bA12 HIS 67 HA -0.04 0.03 0.31 -0.75 4.63 4.18 1x5bA12 HIS 67 HB2 -0.03 0.00 0.12 -0.04 3.26 3.31 1x5bA12 HIS 67 HB3 -0.01 -0.01 0.02 -0.04 3.20 3.16 1x5bA12 HIS 67 HD2 -0.01 -0.08 0.01 -0.04 6.97 6.84 1x5bA12 HIS 67 HE1 -0.00 0.19 -0.29 -0.04 7.75 7.61 1x5bA12 VAL 68 H 0.12 0.01 -0.38 -0.55 8.24 7.44 1x5bA12 VAL 68 HA -0.07 0.39 0.34 -0.75 4.13 4.03 1x5bA12 VAL 68 HB 0.16 0.09 0.01 -0.04 2.12 2.34 1x5bA12 VAL 68 HG13 -0.26 -0.00 -0.21 -0.04 0.97 0.46 1x5bA12 VAL 68 HG23 -0.04 -0.05 -0.06 -0.04 0.95 0.76 1x5bA12 ALA 69 H 0.05 0.32 -0.22 -0.55 8.40 8.00 1x5bA12 ALA 69 HA 0.02 0.04 0.24 -0.75 4.34 3.89 1x5bA12 ALA 69 HB3 0.02 0.09 0.19 -0.04 1.41 1.66 1x5bA12 LEU 70 H -0.04 0.61 -0.05 -0.55 8.37 8.35 1x5bA12 LEU 70 HA -0.00 -0.06 0.36 -0.75 4.35 3.90 1x5bA12 LEU 70 HB2 -0.07 0.21 0.11 -0.04 1.64 1.86 1x5bA12 LEU 70 HB3 -0.05 -0.05 -0.06 -0.04 1.64 1.45 1x5bA12 LEU 70 HG 0.05 -0.04 -0.03 -0.04 1.64 1.58 1x5bA12 LEU 70 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.88 1x5bA12 LEU 70 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1x5bA12 GLN 71 H -0.14 0.62 -0.28 -0.55 8.47 8.13 1x5bA12 GLN 71 HA -0.15 -0.10 0.35 -0.75 4.36 3.71 1x5bA12 GLN 71 HB2 -0.13 0.31 0.19 -0.04 2.15 2.48 1x5bA12 GLN 71 HB3 -0.14 -0.12 -0.03 -0.04 2.02 1.69 1x5bA12 GLN 71 HG2 -0.25 -0.18 -0.07 -0.04 2.40 1.86 1x5bA12 GLN 71 HG3 -0.39 0.15 -0.00 -0.04 2.39 2.11 1x5bA12 GLN 71 HE21 -0.49 -0.11 -0.64 -0.04 6.97 5.69 1x5bA12 GLN 71 HE22 -0.00 0.43 -0.23 -0.04 7.69 7.85 1x5bA12 ALA 72 H -0.05 0.62 -0.26 -0.55 8.40 8.17 1x5bA12 ALA 72 HA -0.03 -0.04 0.53 -0.75 4.34 4.05 1x5bA12 ALA 72 HB3 0.02 0.06 0.08 -0.04 1.41 1.53 1x5bA12 LEU 73 H 0.01 0.63 0.02 -0.55 8.37 8.48 1x5bA12 LEU 73 HA 0.09 0.00 0.37 -0.75 4.35 4.06 1x5bA12 LEU 73 HB2 0.03 0.05 0.14 -0.04 1.64 1.82 1x5bA12 LEU 73 HB3 0.06 -0.05 -0.03 -0.04 1.64 1.58 1x5bA12 LEU 73 HG 0.04 0.23 -0.02 -0.04 1.64 1.85 1x5bA12 LEU 73 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.87 1x5bA12 LEU 73 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.87 1x5bA12 THR 74 H -0.02 0.62 -0.06 -0.55 8.28 8.27 1x5bA12 THR 74 HA 0.03 0.02 0.32 -0.75 4.39 4.00 1x5bA12 THR 74 HB -0.13 0.09 0.07 -0.04 4.32 4.31 1x5bA12 THR 74 HG23 -0.12 -0.02 -0.13 -0.04 1.22 0.91 1x5bA12 LEU 75 H -0.09 0.41 -0.37 -0.55 8.37 7.77 1x5bA12 LEU 75 HA -0.18 -0.04 0.35 -0.75 4.35 3.73 1x5bA12 LEU 75 HB2 -0.15 0.02 0.11 -0.04 1.64 1.57 1x5bA12 LEU 75 HB3 -0.06 0.21 0.21 -0.04 1.64 1.96 1x5bA12 LEU 75 HG -0.04 -0.02 -0.32 -0.04 1.64 1.21 1x5bA12 LEU 75 HD13 -0.08 -0.04 -0.01 -0.04 0.93 0.77 1x5bA12 LEU 75 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1x5bA12 LEU 76 H 0.03 0.71 -0.07 -0.55 8.37 8.49 1x5bA12 LEU 76 HA 0.01 -0.09 0.35 -0.75 4.35 3.87 1x5bA12 LEU 76 HB2 0.17 -0.02 0.10 -0.04 1.64 1.84 1x5bA12 LEU 76 HB3 0.17 0.28 0.21 -0.04 1.64 2.26 1x5bA12 LEU 76 HG 0.37 0.00 -0.39 -0.04 1.64 1.58 1x5bA12 LEU 76 HD13 0.30 -0.03 -0.03 -0.04 0.93 1.12 1x5bA12 LEU 76 HD23 0.49 0.01 -0.03 -0.04 0.89 1.32 1x5bA12 GLY 77 H 0.16 0.51 -0.16 -0.55 8.43 8.39 1x5bA12 GLY 77 HA2 0.40 -0.02 0.34 -0.51 4.01 4.21 1x5bA12 GLY 77 HA3 0.23 0.08 0.27 -0.51 4.01 4.08 1x5bA12 ALA 78 H 0.08 0.44 -0.50 -0.55 8.40 7.88 1x5bA12 ALA 78 HA 0.22 0.01 0.44 -0.75 4.34 4.27 1x5bA12 ALA 78 HB3 0.16 0.01 0.11 -0.04 1.41 1.65 1x5bA12 CYS 79 H -0.06 0.58 -0.01 -0.55 8.50 8.46 1x5bA12 CYS 79 HA -0.09 -0.04 0.49 -0.75 4.58 4.19 1x5bA12 CYS 79 HB2 -0.51 0.22 0.21 -0.04 2.97 2.85 1x5bA12 CYS 79 HB3 -0.75 -0.06 -0.02 -0.04 2.97 2.10 1x5bA12 VAL 80 H -0.28 0.50 0.00 -0.55 8.24 7.91 1x5bA12 VAL 80 HA 0.03 -0.06 0.25 -0.75 4.13 3.59 1x5bA12 VAL 80 HB 0.25 0.16 0.00 -0.04 2.12 2.49 1x5bA12 VAL 80 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.88 1x5bA12 VAL 80 HG23 0.04 0.02 -0.02 -0.04 0.95 0.95 1x5bA12 ALA 81 H 0.10 0.14 -1.17 -0.55 8.40 6.92 1x5bA12 ALA 81 HA 0.22 0.04 0.53 -0.75 4.34 4.38 1x5bA12 ALA 81 HB3 0.13 0.03 0.07 -0.04 1.41 1.60 1x5bA12 ASN 82 H 0.05 0.32 0.20 -0.55 8.53 8.56 1x5bA12 ASN 82 HA 0.04 0.08 0.55 -0.75 4.76 4.67 1x5bA12 ASN 82 HB2 0.03 -0.06 0.18 -0.04 2.88 2.99 1x5bA12 ASN 82 HB3 0.03 -0.02 -0.02 -0.04 2.79 2.73 1x5bA12 ASN 82 HD21 0.09 0.25 0.13 -0.04 7.03 7.47 1x5bA12 ASN 82 HD22 0.08 -0.05 0.02 -0.04 7.74 7.76 1x5bA12 CYS 83 H -0.05 0.34 0.13 -0.55 8.50 8.38 1x5bA12 CYS 83 HA -0.02 -0.01 0.24 -0.75 4.58 4.03 1x5bA12 CYS 83 HB2 -0.20 0.13 -0.39 -0.04 2.97 2.47 1x5bA12 CYS 83 HB3 0.01 -0.13 -0.23 -0.04 2.97 2.57 1x5bA12 GLY 84 H -0.07 0.27 -0.53 -0.55 8.43 7.55 1x5bA12 GLY 84 HA2 -0.16 0.20 0.22 -0.51 4.01 3.75 1x5bA12 GLY 84 HA3 -0.14 0.13 0.82 -0.51 4.01 4.31 1x5bA12 LYS 85 H -0.24 0.24 0.20 -0.55 8.42 8.07 1x5bA12 LYS 85 HA -0.60 0.11 0.57 -0.75 4.32 3.64 1x5bA12 LYS 85 HB2 -0.08 0.07 0.14 -0.04 1.87 1.96 1x5bA12 LYS 85 HB3 -0.09 0.04 0.11 -0.04 1.79 1.81 1x5bA12 LYS 85 HG2 -0.05 -0.07 -0.04 -0.04 1.46 1.27 1x5bA12 LYS 85 HG3 0.06 0.01 0.05 -0.04 1.46 1.54 1x5bA12 LYS 85 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1x5bA12 LYS 85 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.62 1x5bA12 LYS 85 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.98 1x5bA12 LYS 85 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1x5bA12 ILE 86 H -0.13 0.20 -0.06 -0.55 8.25 7.71 1x5bA12 ILE 86 HA -0.07 0.07 0.31 -0.75 4.18 3.73 1x5bA12 ILE 86 HB -0.03 0.04 0.03 -0.04 1.89 1.88 1x5bA12 ILE 86 HG12 -0.05 0.21 -0.08 -0.04 1.49 1.53 1x5bA12 ILE 86 HG13 0.01 -0.12 -0.35 -0.04 1.21 0.72 1x5bA12 ILE 86 HG23 -0.04 0.03 0.08 -0.04 0.93 0.96 1x5bA12 ILE 86 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 1x5bA12 PHE 87 H -0.05 0.14 -0.90 -0.55 8.34 6.99 1x5bA12 PHE 87 HA -0.14 0.10 0.68 -0.75 4.62 4.50 1x5bA12 PHE 87 HB2 -0.11 -0.03 -0.14 -0.04 3.15 2.84 1x5bA12 PHE 87 HB3 -0.12 0.14 -0.14 -0.04 3.06 2.89 1x5bA12 PHE 87 HD2 -0.11 0.02 -0.19 -0.04 7.28 6.96 1x5bA12 PHE 87 HE2 -0.19 -0.02 -0.02 -0.04 7.38 7.11 1x5bA12 PHE 87 HZ -0.12 0.01 -0.01 -0.04 7.32 7.16 1x5bA12 HIS 88 H -0.10 0.24 -0.09 -0.55 8.41 7.92 1x5bA12 HIS 88 HA -0.33 0.02 0.36 -0.75 4.63 3.93 1x5bA12 HIS 88 HB2 -0.13 0.03 0.24 -0.04 3.26 3.36 1x5bA12 HIS 88 HB3 -0.38 -0.03 -0.01 -0.04 3.20 2.74 1x5bA12 HIS 88 HD2 -0.00 -0.20 0.05 -0.04 6.97 6.77 1x5bA12 HIS 88 HE1 -0.28 -0.01 -0.07 -0.04 7.75 7.34 1x5bA12 LEU 89 H -0.15 0.51 -0.23 -0.55 8.37 7.95 1x5bA12 LEU 89 HA -0.24 -0.00 0.23 -0.75 4.35 3.58 1x5bA12 LEU 89 HB2 -0.17 0.11 -0.05 -0.04 1.64 1.49 1x5bA12 LEU 89 HB3 -0.16 0.01 -0.13 -0.04 1.64 1.31 1x5bA12 LEU 89 HG -0.11 -0.03 0.01 -0.04 1.64 1.46 1x5bA12 LEU 89 HD13 -0.08 0.04 -0.05 -0.04 0.93 0.80 1x5bA12 LEU 89 HD23 -0.08 -0.00 -0.02 -0.04 0.89 0.74 1x5bA12 GLU 90 H -0.40 0.27 -0.54 -0.55 8.60 7.38 1x5bA12 GLU 90 HA -0.29 -0.01 0.37 -0.75 4.29 3.60 1x5bA12 GLU 90 HB2 -0.95 0.10 0.11 -0.04 2.09 1.32 1x5bA12 GLU 90 HB3 -0.46 -0.07 0.02 -0.04 1.99 1.44 1x5bA12 GLU 90 HG2 -0.45 0.08 0.04 -0.04 2.34 1.97 1x5bA12 GLU 90 HG3 -0.42 0.13 -0.24 -0.04 2.34 1.77 1x5bA12 VAL 91 H -0.68 0.35 -0.01 -0.55 8.24 7.35 1x5bA12 VAL 91 HA -1.02 -0.03 0.38 -0.75 4.13 2.70 1x5bA12 VAL 91 HB -0.78 0.09 0.12 -0.04 2.12 1.51 1x5bA12 VAL 91 HG13 -1.03 -0.01 -0.07 -0.04 0.97 -0.18 1x5bA12 VAL 91 HG23 -0.47 -0.04 -0.00 -0.04 0.95 0.39 1x5bA12 CYS 92 H -0.51 0.53 -0.39 -0.55 8.50 7.59 1x5bA12 CYS 92 HA -0.14 0.06 0.58 -0.75 4.58 4.32 1x5bA12 CYS 92 HB2 -0.24 0.16 0.15 -0.04 2.97 3.00 1x5bA12 CYS 92 HB3 -0.72 -0.10 -0.11 -0.04 2.97 1.99 1x5bA12 SER 93 H -0.09 0.41 -0.75 -0.55 8.46 7.49 1x5bA12 SER 93 HA -0.06 0.14 0.93 -0.75 4.49 4.75 1x5bA12 SER 93 HB2 -0.05 -0.14 0.10 -0.04 3.95 3.82 1x5bA12 SER 93 HB3 -0.14 0.17 0.15 -0.04 3.93 4.07 1x5bA12 ARG 94 H -0.01 0.24 0.16 -0.55 8.46 8.30 1x5bA12 ARG 94 HA 0.03 0.08 0.33 -0.75 4.34 4.02 1x5bA12 ARG 94 HB2 0.00 0.06 0.16 -0.04 1.90 2.08 1x5bA12 ARG 94 HB3 0.00 -0.03 0.08 -0.04 1.80 1.81 1x5bA12 ARG 94 HG2 0.00 0.03 -0.02 -0.04 1.67 1.64 1x5bA12 ARG 94 HG3 0.01 -0.02 -0.03 -0.04 1.67 1.59 1x5bA12 ARG 94 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 1x5bA12 ARG 94 HD3 0.00 0.02 0.02 -0.04 3.22 3.23 1x5bA12 ASP 95 H 0.02 0.08 -0.25 -0.55 8.40 7.70 1x5bA12 ASP 95 HA 0.02 0.06 0.34 -0.75 4.63 4.30 1x5bA12 ASP 95 HB2 0.03 -0.00 0.02 -0.04 2.71 2.72 1x5bA12 ASP 95 HB3 0.03 0.04 -0.00 -0.04 2.70 2.73 1x5bA12 PHE 96 H 0.15 0.22 -0.28 -0.55 8.34 7.87 1x5bA12 PHE 96 HA 0.01 -0.01 0.41 -0.75 4.62 4.28 1x5bA12 PHE 96 HB2 -0.05 -0.02 0.13 -0.04 3.15 3.17 1x5bA12 PHE 96 HB3 -0.02 0.18 0.26 -0.04 3.06 3.43 1x5bA12 PHE 96 HD2 0.06 0.07 0.04 -0.04 7.28 7.41 1x5bA12 PHE 96 HE2 0.33 -0.01 -0.04 -0.04 7.38 7.61 1x5bA12 PHE 96 HZ 0.37 -0.01 -0.05 -0.04 7.32 7.60 1x5bA12 ALA 97 H 0.16 0.44 0.01 -0.55 8.40 8.47 1x5bA12 ALA 97 HA -0.09 -0.00 0.34 -0.75 4.34 3.83 1x5bA12 ALA 97 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 1x5bA12 THR 98 H -0.01 0.52 -0.41 -0.55 8.28 7.83 1x5bA12 THR 98 HA -0.02 0.00 0.34 -0.75 4.39 3.96 1x5bA12 THR 98 HB -0.01 0.07 0.16 -0.04 4.32 4.50 1x5bA12 THR 98 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.11 1x5bA12 GLU 99 H -0.05 0.46 0.05 -0.55 8.60 8.51 1x5bA12 GLU 99 HA -0.04 0.01 0.40 -0.75 4.29 3.91 1x5bA12 GLU 99 HB2 -0.02 0.06 0.17 -0.04 2.09 2.26 1x5bA12 GLU 99 HB3 -0.09 0.02 0.03 -0.04 1.99 1.91 1x5bA12 GLU 99 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.26 1x5bA12 GLU 99 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 1x5bA12 VAL 100 H -0.28 0.72 -0.22 -0.55 8.24 7.91 1x5bA12 VAL 100 HA -0.19 -0.03 0.36 -0.75 4.13 3.51 1x5bA12 VAL 100 HB -0.26 0.12 0.17 -0.04 2.12 2.10 1x5bA12 VAL 100 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.72 1x5bA12 VAL 100 HG23 -1.17 -0.01 -0.17 -0.04 0.95 -0.44 1x5bA12 ARG 101 H -0.07 0.75 0.07 -0.55 8.46 8.67 1x5bA12 ARG 101 HA 0.01 -0.00 0.38 -0.75 4.34 3.97 1x5bA12 ARG 101 HB2 0.02 -0.04 0.10 -0.04 1.90 1.94 1x5bA12 ARG 101 HB3 0.01 0.01 0.14 -0.04 1.80 1.92 1x5bA12 ARG 101 HG2 -0.02 0.30 0.19 -0.04 1.67 2.10 1x5bA12 ARG 101 HG3 -0.01 -0.03 -0.25 -0.04 1.67 1.34 1x5bA12 ARG 101 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1x5bA12 ARG 101 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.08 1x5bA12 ALA 102 H -0.04 0.32 -0.69 -0.55 8.40 7.44 1x5bA12 ALA 102 HA -0.01 0.01 0.46 -0.75 4.34 4.05 1x5bA12 ALA 102 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1x5bA12 VAL 103 H -0.04 0.66 0.01 -0.55 8.24 8.32 1x5bA12 VAL 103 HA -0.01 -0.00 0.36 -0.75 4.13 3.72 1x5bA12 VAL 103 HB -0.03 0.20 0.20 -0.04 2.12 2.46 1x5bA12 VAL 103 HG13 0.00 -0.05 -0.16 -0.04 0.97 0.73 1x5bA12 VAL 103 HG23 -0.01 0.05 0.00 -0.04 0.95 0.95 1x5bA12 ILE 104 H -0.03 0.37 -0.19 -0.55 8.25 7.85 1x5bA12 ILE 104 HA -0.05 -0.05 0.37 -0.75 4.18 3.70 1x5bA12 ILE 104 HB -0.04 0.12 0.11 -0.04 1.89 2.04 1x5bA12 ILE 104 HG12 -0.12 -0.04 0.03 -0.04 1.49 1.32 1x5bA12 ILE 104 HG13 -0.05 0.01 0.06 -0.04 1.21 1.19 1x5bA12 ILE 104 HG23 -0.10 0.00 -0.10 -0.04 0.93 0.69 1x5bA12 ILE 104 HD13 -0.07 0.01 -0.02 -0.04 0.88 0.76 1x5bA12 LYS 105 H -0.02 0.39 -0.12 -0.55 8.42 8.11 1x5bA12 LYS 105 HA -0.02 0.02 0.35 -0.75 4.32 3.91 1x5bA12 LYS 105 HB2 -0.01 0.08 0.13 -0.04 1.87 2.03 1x5bA12 LYS 105 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 1x5bA12 LYS 105 HG2 -0.01 0.10 0.17 -0.04 1.46 1.68 1x5bA12 LYS 105 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 1x5bA12 LYS 105 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 1x5bA12 LYS 105 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1x5bA12 LYS 105 HE2 -0.02 -0.06 -0.08 -0.04 2.99 2.79 1x5bA12 LYS 105 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.86 1x5bA12 ASN 106 H -0.01 0.57 -0.30 -0.55 8.53 8.24 1x5bA12 ASN 106 HA -0.01 0.00 0.40 -0.75 4.76 4.40 1x5bA12 ASN 106 HB2 -0.01 0.10 0.16 -0.04 2.88 3.09 1x5bA12 ASN 106 HB3 -0.00 -0.08 0.06 -0.04 2.79 2.72 1x5bA12 ASN 106 HD21 -0.01 -0.06 -0.19 -0.04 7.03 6.73 1x5bA12 ASN 106 HD22 -0.01 -0.10 -0.11 -0.04 7.74 7.48 1x5bA12 LYS 107 H -0.02 0.46 -0.40 -0.55 8.42 7.91 1x5bA12 LYS 107 HA -0.02 -0.04 0.29 -0.75 4.32 3.80 1x5bA12 LYS 107 HB2 -0.02 0.14 -0.19 -0.04 1.87 1.77 1x5bA12 LYS 107 HB3 -0.01 0.08 0.07 -0.04 1.79 1.88 1x5bA12 LYS 107 HG2 -0.03 -0.11 0.04 -0.04 1.46 1.32 1x5bA12 LYS 107 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.39 1x5bA12 LYS 107 HD2 -0.02 0.03 0.00 -0.04 1.69 1.67 1x5bA12 LYS 107 HD3 -0.03 -0.09 0.01 -0.04 1.68 1.53 1x5bA12 LYS 107 HE2 -0.03 0.13 -0.00 -0.04 2.99 3.04 1x5bA12 LYS 107 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.90 1x5bA12 ALA 108 H 0.01 0.19 -0.36 -0.55 8.40 7.70 1x5bA12 ALA 108 HA 0.03 0.10 0.30 -0.75 4.34 4.01 1x5bA12 ALA 108 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1x5bA12 HIS 109 H 0.07 0.10 -0.33 -0.55 8.41 7.70 1x5bA12 HIS 109 HA -0.01 0.28 0.69 -0.75 4.63 4.84 1x5bA12 HIS 109 HB2 0.00 0.19 -0.23 -0.04 3.26 3.19 1x5bA12 HIS 109 HB3 0.00 -0.31 0.07 -0.04 3.20 2.92 1x5bA12 HIS 109 HD2 0.00 0.20 0.20 -0.04 6.97 7.33 1x5bA12 HIS 109 HE1 0.02 0.03 0.01 -0.04 7.75 7.77 1x5bA12 PRO 110 HA -0.10 0.16 0.45 -0.51 4.44 4.43 1x5bA12 PRO 110 HB2 -0.14 0.03 0.01 -0.04 2.28 2.14 1x5bA12 PRO 110 HB3 -0.12 0.11 0.12 -0.04 2.02 2.09 1x5bA12 PRO 110 HG2 -0.42 -0.02 0.08 -0.04 2.03 1.63 1x5bA12 PRO 110 HG3 -0.20 0.11 0.10 -0.04 2.03 2.00 1x5bA12 PRO 110 HD2 -1.00 0.07 0.28 -0.04 3.68 2.99 1x5bA12 PRO 110 HD3 -0.17 0.31 0.17 -0.04 3.65 3.92 1x5bA12 LYS 111 H -0.48 0.11 -0.20 -0.55 8.42 7.29 1x5bA12 LYS 111 HA -0.04 0.20 0.68 -0.75 4.32 4.40 1x5bA12 LYS 111 HB2 -0.03 0.06 0.04 -0.04 1.87 1.90 1x5bA12 LYS 111 HB3 0.18 -0.01 0.06 -0.04 1.79 1.98 1x5bA12 LYS 111 HG2 0.14 -0.00 -0.20 -0.04 1.46 1.36 1x5bA12 LYS 111 HG3 0.05 -0.02 0.04 -0.04 1.46 1.50 1x5bA12 LYS 111 HD2 0.14 0.01 -0.02 -0.04 1.69 1.79 1x5bA12 LYS 111 HD3 0.08 0.00 -0.02 -0.04 1.68 1.70 1x5bA12 LYS 111 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 1x5bA12 LYS 111 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1x5bA12 VAL 112 H 0.17 0.05 -0.21 -0.55 8.24 7.70 1x5bA12 VAL 112 HA 0.07 0.07 0.47 -0.75 4.13 3.99 1x5bA12 VAL 112 HB 0.11 0.06 0.08 -0.04 2.12 2.33 1x5bA12 VAL 112 HG13 0.04 0.00 -0.12 -0.04 0.97 0.86 1x5bA12 VAL 112 HG23 0.13 0.01 0.01 -0.04 0.95 1.05 1x5bA12 CYS 113 H 0.01 0.49 -0.09 -0.55 8.50 8.36 1x5bA12 CYS 113 HA -0.03 0.03 0.28 -0.75 4.58 4.11 1x5bA12 CYS 113 HB2 -0.08 0.02 0.03 -0.04 2.97 2.90 1x5bA12 CYS 113 HB3 -0.04 0.13 0.11 -0.04 2.97 3.13 1x5bA12 GLU 114 H -0.04 0.17 -0.58 -0.55 8.60 7.60 1x5bA12 GLU 114 HA -0.08 0.07 0.35 -0.75 4.29 3.88 1x5bA12 GLU 114 HB2 -0.03 0.12 0.11 -0.04 2.09 2.25 1x5bA12 GLU 114 HB3 -0.03 -0.02 -0.02 -0.04 1.99 1.88 1x5bA12 GLU 114 HG2 -0.06 -0.02 0.02 -0.04 2.34 2.24 1x5bA12 GLU 114 HG3 -0.06 0.16 0.08 -0.04 2.34 2.48 1x5bA12 LYS 115 H -0.00 0.36 -0.09 -0.55 8.42 8.14 1x5bA12 LYS 115 HA -0.00 0.00 0.34 -0.75 4.32 3.91 1x5bA12 LYS 115 HB2 0.02 0.10 0.18 -0.04 1.87 2.13 1x5bA12 LYS 115 HB3 0.02 0.03 0.07 -0.04 1.79 1.87 1x5bA12 LYS 115 HG2 0.02 -0.01 0.02 -0.04 1.46 1.46 1x5bA12 LYS 115 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 1x5bA12 LYS 115 HD2 0.04 -0.04 -0.30 -0.04 1.69 1.35 1x5bA12 LYS 115 HD3 0.01 -0.02 -0.16 -0.04 1.68 1.47 1x5bA12 LYS 115 HE2 0.04 -0.04 -0.12 -0.04 2.99 2.83 1x5bA12 LYS 115 HE3 0.07 0.06 -0.17 -0.04 2.99 2.90 1x5bA12 LEU 116 H 0.00 0.59 -0.20 -0.55 8.37 8.22 1x5bA12 LEU 116 HA 0.03 -0.03 0.36 -0.75 4.35 3.96 1x5bA12 LEU 116 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 1x5bA12 LEU 116 HB3 -0.01 0.12 0.08 -0.04 1.64 1.78 1x5bA12 LEU 116 HG 0.02 0.02 -0.20 -0.04 1.64 1.44 1x5bA12 LEU 116 HD13 0.10 -0.03 -0.00 -0.04 0.93 0.96 1x5bA12 LEU 116 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 1x5bA12 LYS 117 H -0.05 0.68 -0.10 -0.55 8.42 8.39 1x5bA12 LYS 117 HA 0.20 -0.01 0.40 -0.75 4.32 4.15 1x5bA12 LYS 117 HB2 -0.15 0.12 0.28 -0.04 1.87 2.08 1x5bA12 LYS 117 HB3 -0.21 -0.05 0.05 -0.04 1.79 1.53 1x5bA12 LYS 117 HG2 -1.54 0.08 0.06 -0.04 1.46 0.02 1x5bA12 LYS 117 HG3 -0.31 -0.08 0.06 -0.04 1.46 1.09 1x5bA12 LYS 117 HD2 -0.37 -0.05 -0.07 -0.04 1.69 1.16 1x5bA12 LYS 117 HD3 -0.24 -0.02 -0.29 -0.04 1.68 1.09 1x5bA12 LYS 117 HE2 -0.29 -0.09 -0.09 -0.04 2.99 2.48 1x5bA12 LYS 117 HE3 -0.80 0.33 -0.05 -0.04 2.99 2.43 1x5bA12 SER 118 H -0.01 0.80 -0.02 -0.55 8.46 8.68 1x5bA12 SER 118 HA 0.02 0.03 0.38 -0.75 4.49 4.17 1x5bA12 SER 118 HB2 -0.03 -0.06 0.02 -0.04 3.95 3.84 1x5bA12 SER 118 HB3 -0.01 0.00 0.08 -0.04 3.93 3.96 1x5bA12 LEU 119 H -0.12 0.61 -0.23 -0.55 8.37 8.09 1x5bA12 LEU 119 HA -0.43 -0.05 0.36 -0.75 4.35 3.47 1x5bA12 LEU 119 HB2 -0.20 0.30 0.23 -0.04 1.64 1.93 1x5bA12 LEU 119 HB3 -0.74 -0.09 -0.03 -0.04 1.64 0.75 1x5bA12 LEU 119 HG -0.04 0.15 0.01 -0.04 1.64 1.72 1x5bA12 LEU 119 HD13 0.15 -0.03 -0.06 -0.04 0.93 0.96 1x5bA12 LEU 119 HD23 0.06 -0.04 0.03 -0.04 0.89 0.90 1x5bA12 MET 120 H -0.27 0.53 -0.17 -0.55 8.47 8.00 1x5bA12 MET 120 HA -0.40 -0.04 0.39 -0.75 4.52 3.71 1x5bA12 MET 120 HB2 0.02 0.16 0.10 -0.04 2.15 2.38 1x5bA12 MET 120 HB3 0.05 -0.05 -0.01 -0.04 2.03 1.98 1x5bA12 MET 120 HG2 0.18 -0.10 -0.01 -0.04 2.63 2.66 1x5bA12 MET 120 HG3 0.00 0.30 0.10 -0.04 2.56 2.92 1x5bA12 MET 120 HE3 0.14 -0.01 -0.06 -0.04 2.10 2.12 1x5bA12 VAL 121 H -0.10 0.55 -0.10 -0.55 8.24 8.05 1x5bA12 VAL 121 HA -0.13 0.00 0.30 -0.75 4.13 3.55 1x5bA12 VAL 121 HB -0.03 0.10 0.13 -0.04 2.12 2.28 1x5bA12 VAL 121 HG13 -0.03 -0.00 -0.24 -0.04 0.97 0.65 1x5bA12 VAL 121 HG23 0.07 0.03 -0.02 -0.04 0.95 0.99 1x5bA12 GLU 122 H -0.24 0.67 -0.27 -0.55 8.60 8.21 1x5bA12 GLU 122 HA -0.08 -0.05 0.39 -0.75 4.29 3.79 1x5bA12 GLU 122 HB2 -0.41 0.21 0.19 -0.04 2.09 2.03 1x5bA12 GLU 122 HB3 -0.07 -0.09 0.00 -0.04 1.99 1.79 1x5bA12 GLU 122 HG2 -0.14 0.27 0.02 -0.04 2.34 2.45 1x5bA12 GLU 122 HG3 -0.09 -0.05 -0.03 -0.04 2.34 2.13 1x5bA12 TRP 123 H -0.41 0.49 -0.02 -0.55 7.97 7.49 1x5bA12 TRP 123 HA -0.00 -0.08 0.27 -0.75 4.62 4.06 1x5bA12 TRP 123 HB2 0.26 0.12 0.03 -0.04 3.23 3.60 1x5bA12 TRP 123 HB3 0.48 -0.06 0.02 -0.04 3.23 3.63 1x5bA12 TRP 123 HD1 0.20 -0.08 -0.04 -0.04 7.22 7.26 1x5bA12 TRP 123 HE1 0.20 -0.03 -0.01 -0.04 10.20 10.32 1x5bA12 TRP 123 HE3 0.25 0.01 -0.04 -0.04 7.59 7.76 1x5bA12 TRP 123 HZ2 0.18 -0.06 -0.08 -0.04 7.44 7.43 1x5bA12 TRP 123 HZ3 0.43 0.01 -0.07 -0.04 7.13 7.45 1x5bA12 TRP 123 HH2 0.27 -0.04 -0.08 -0.04 7.19 7.30 1x5bA12 SER 124 H 0.14 0.53 -0.56 -0.55 8.46 8.02 1x5bA12 SER 124 HA 0.15 -0.04 0.19 -0.75 4.49 4.04 1x5bA12 SER 124 HB2 0.01 0.06 -0.01 -0.04 3.95 3.96 1x5bA12 SER 124 HB3 -0.01 0.21 0.07 -0.04 3.93 4.16 1x5bA12 GLU 125 H 0.01 0.48 -0.28 -0.55 8.60 8.26 1x5bA12 GLU 125 HA -0.01 0.13 0.72 -0.75 4.29 4.37 1x5bA12 GLU 125 HB2 -0.04 0.10 0.19 -0.04 2.09 2.30 1x5bA12 GLU 125 HB3 -0.04 -0.07 -0.00 -0.04 1.99 1.84 1x5bA12 GLU 125 HG2 -0.01 0.07 -0.13 -0.04 2.34 2.22 1x5bA12 GLU 125 HG3 -0.02 -0.06 -0.05 -0.04 2.34 2.17 1x5bA12 GLU 126 H -0.10 0.43 0.14 -0.55 8.60 8.54 1x5bA12 GLU 126 HA -0.21 -0.01 0.36 -0.75 4.29 3.67 1x5bA12 GLU 126 HB2 -0.49 -0.03 0.05 -0.04 2.09 1.57 1x5bA12 GLU 126 HB3 -0.21 -0.03 0.07 -0.04 1.99 1.79 1x5bA12 GLU 126 HG2 -0.10 0.06 -0.71 -0.04 2.34 1.55 1x5bA12 GLU 126 HG3 -0.89 0.10 -0.27 -0.04 2.34 1.23 1x5bA12 PHE 127 H -0.08 0.48 -0.67 -0.55 8.34 7.53 1x5bA12 PHE 127 HA -0.29 0.01 0.90 -0.75 4.62 4.49 1x5bA12 PHE 127 HB2 -0.46 0.09 0.15 -0.04 3.15 2.89 1x5bA12 PHE 127 HB3 -1.72 -0.14 0.10 -0.04 3.06 1.26 1x5bA12 PHE 127 HD2 -0.35 -0.03 0.03 -0.04 7.28 6.89 1x5bA12 PHE 127 HE2 -0.12 -0.01 -0.05 -0.04 7.38 7.16 1x5bA12 PHE 127 HZ 0.03 0.08 -0.04 -0.04 7.32 7.35 1x5bA12 GLN 128 H 0.01 0.16 -0.08 -0.55 8.47 8.01 1x5bA12 GLN 128 HA 0.09 0.21 0.85 -0.75 4.36 4.75 1x5bA12 GLN 128 HB2 0.04 -0.07 0.16 -0.04 2.15 2.24 1x5bA12 GLN 128 HB3 0.03 0.28 0.19 -0.04 2.02 2.48 1x5bA12 GLN 128 HG2 0.02 -0.04 -0.34 -0.04 2.40 2.00 1x5bA12 GLN 128 HG3 0.01 -0.08 0.00 -0.04 2.39 2.29 1x5bA12 GLN 128 HE21 -0.01 -0.13 0.04 -0.04 6.97 6.83 1x5bA12 GLN 128 HE22 -0.03 -0.10 -0.04 -0.04 7.69 7.48 1x5bA12 LYS 129 H 0.03 -0.02 0.05 -0.55 8.42 7.93 1x5bA12 LYS 129 HA 0.04 0.12 0.49 -0.75 4.32 4.22 1x5bA12 LYS 129 HB2 0.04 -0.04 0.19 -0.04 1.87 2.02 1x5bA12 LYS 129 HB3 0.04 -0.00 -0.00 -0.04 1.79 1.78 1x5bA12 LYS 129 HG2 0.02 0.03 0.04 -0.04 1.46 1.51 1x5bA12 LYS 129 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 1x5bA12 LYS 129 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 1x5bA12 LYS 129 HD3 0.02 0.01 0.02 -0.04 1.68 1.68 1x5bA12 LYS 129 HE2 0.02 -0.01 0.03 -0.04 2.99 2.98 1x5bA12 LYS 129 HE3 0.01 0.03 0.04 -0.04 2.99 3.03 1x5bA12 ASP 130 H 0.06 0.02 -0.03 -0.55 8.40 7.90 1x5bA12 ASP 130 HA 0.07 0.08 0.36 -0.75 4.63 4.40 1x5bA12 ASP 130 HB2 0.15 0.03 0.01 -0.04 2.71 2.86 1x5bA12 ASP 130 HB3 0.19 -0.12 -0.01 -0.04 2.70 2.73 1x5bA12 PRO 131 HA 0.06 0.22 0.47 -0.51 4.44 4.68 1x5bA12 PRO 131 HB2 0.03 0.04 0.00 -0.04 2.28 2.31 1x5bA12 PRO 131 HB3 0.03 0.10 0.13 -0.04 2.02 2.25 1x5bA12 PRO 131 HG2 0.03 -0.08 0.16 -0.04 2.03 2.10 1x5bA12 PRO 131 HG3 0.03 0.09 0.11 -0.04 2.03 2.22 1x5bA12 PRO 131 HD2 0.06 0.02 0.24 -0.04 3.68 3.97 1x5bA12 PRO 131 HD3 0.05 0.24 0.21 -0.04 3.65 4.11 1x5bA12 GLN 132 H 0.05 0.14 -0.00 -0.55 8.47 8.11 1x5bA12 GLN 132 HA -0.03 0.10 0.36 -0.75 4.36 4.04 1x5bA12 GLN 132 HB2 -0.13 0.09 0.03 -0.04 2.15 2.10 1x5bA12 GLN 132 HB3 -0.03 0.00 0.11 -0.04 2.02 2.06 1x5bA12 GLN 132 HG2 0.11 -0.08 -0.03 -0.04 2.40 2.35 1x5bA12 GLN 132 HG3 -0.18 0.10 -0.26 -0.04 2.39 2.01 1x5bA12 GLN 132 HE21 0.29 0.01 -0.06 -0.04 6.97 7.17 1x5bA12 GLN 132 HE22 0.05 -0.03 -0.03 -0.04 7.69 7.64 1x5bA12 PHE 133 H 0.23 0.06 -0.60 -0.55 8.34 7.48 1x5bA12 PHE 133 HA -0.03 0.02 0.41 -0.75 4.62 4.26 1x5bA12 PHE 133 HB2 0.01 0.05 -0.12 -0.04 3.15 3.05 1x5bA12 PHE 133 HB3 0.08 0.27 -0.04 -0.04 3.06 3.32 1x5bA12 PHE 133 HD2 -0.04 -0.04 -0.06 -0.04 7.28 7.10 1x5bA12 PHE 133 HE2 -0.60 -0.03 -0.03 -0.04 7.38 6.68 1x5bA12 PHE 133 HZ -1.96 -0.00 -0.00 -0.04 7.32 5.31 1x5bA12 SER 134 H 0.13 0.34 -0.46 -0.55 8.46 7.92 1x5bA12 SER 134 HA 0.10 0.06 0.32 -0.75 4.49 4.21 1x5bA12 SER 134 HB2 0.06 0.04 0.24 -0.04 3.95 4.26 1x5bA12 SER 134 HB3 0.04 -0.03 0.04 -0.04 3.93 3.94 1x5bA12 LEU 135 H 0.04 0.28 -0.80 -0.55 8.37 7.35 1x5bA12 LEU 135 HA 0.04 0.01 0.43 -0.75 4.35 4.07 1x5bA12 LEU 135 HB2 0.00 0.01 0.09 -0.04 1.64 1.70 1x5bA12 LEU 135 HB3 -0.01 0.10 0.13 -0.04 1.64 1.83 1x5bA12 LEU 135 HG 0.04 -0.08 -0.03 -0.04 1.64 1.52 1x5bA12 LEU 135 HD13 0.01 0.04 -0.13 -0.04 0.93 0.80 1x5bA12 LEU 135 HD23 0.07 -0.02 -0.26 -0.04 0.89 0.65 1x5bA12 ILE 136 H 0.11 0.41 0.04 -0.55 8.25 8.26 1x5bA12 ILE 136 HA 0.18 -0.02 0.37 -0.75 4.18 3.95 1x5bA12 ILE 136 HB 0.36 0.16 0.07 -0.04 1.89 2.44 1x5bA12 ILE 136 HG12 0.07 -0.01 0.07 -0.04 1.49 1.57 1x5bA12 ILE 136 HG13 0.40 -0.03 -0.05 -0.04 1.21 1.49 1x5bA12 ILE 136 HG23 0.44 -0.02 -0.16 -0.04 0.93 1.15 1x5bA12 ILE 136 HD13 0.32 0.02 -0.06 -0.04 0.88 1.13 1x5bA12 SER 137 H 0.15 0.37 -0.23 -0.55 8.46 8.20 1x5bA12 SER 137 HA 0.05 0.03 0.33 -0.75 4.49 4.14 1x5bA12 SER 137 HB2 0.10 0.10 0.09 -0.04 3.95 4.20 1x5bA12 SER 137 HB3 0.06 0.11 0.06 -0.04 3.93 4.12 1x5bA12 ALA 138 H 0.06 0.34 -0.58 -0.55 8.40 7.67 1x5bA12 ALA 138 HA 0.01 0.05 0.63 -0.75 4.34 4.28 1x5bA12 ALA 138 HB3 0.03 0.03 0.15 -0.04 1.41 1.58 1x5bA12 THR 139 H 0.04 0.78 0.20 -0.55 8.28 8.75 1x5bA12 THR 139 HA 0.03 -0.04 0.34 -0.75 4.39 3.97 1x5bA12 THR 139 HB 0.08 0.13 0.11 -0.04 4.32 4.59 1x5bA12 THR 139 HG23 0.05 -0.02 -0.01 -0.04 1.22 1.20 1x5bA12 ILE 140 H -0.02 0.31 -0.88 -0.55 8.25 7.10 1x5bA12 ILE 140 HA -0.17 0.06 0.53 -0.75 4.18 3.85 1x5bA12 ILE 140 HB -0.15 0.14 0.03 -0.04 1.89 1.87 1x5bA12 ILE 140 HG12 -0.37 -0.06 -0.10 -0.04 1.49 0.92 1x5bA12 ILE 140 HG13 -0.06 0.12 -0.05 -0.04 1.21 1.18 1x5bA12 ILE 140 HG23 -0.72 -0.01 -0.11 -0.04 0.93 0.05 1x5bA12 ILE 140 HD13 -0.08 -0.02 -0.32 -0.04 0.88 0.41 1x5bA12 LYS 141 H -0.04 0.38 0.06 -0.55 8.42 8.27 1x5bA12 LYS 141 HA -0.03 0.05 0.49 -0.75 4.32 4.08 1x5bA12 LYS 141 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.88 1x5bA12 LYS 141 HB3 -0.02 0.16 0.25 -0.04 1.79 2.15 1x5bA12 LYS 141 HG2 0.00 0.10 0.24 -0.04 1.46 1.77 1x5bA12 LYS 141 HG3 0.00 -0.02 -0.32 -0.04 1.46 1.09 1x5bA12 LYS 141 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1x5bA12 LYS 141 HD3 0.01 0.01 0.04 -0.04 1.68 1.69 1x5bA12 LYS 141 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.88 1x5bA12 LYS 141 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1x5bA12 SER 142 H 0.00 0.71 -0.05 -0.55 8.46 8.58 1x5bA12 SER 142 HA 0.01 0.04 0.38 -0.75 4.49 4.17 1x5bA12 SER 142 HB2 0.02 0.05 -0.01 -0.04 3.95 3.96 1x5bA12 SER 142 HB3 0.02 0.01 -0.09 -0.04 3.93 3.83 1x5bA12 MET 143 H 0.03 0.37 -0.30 -0.55 8.47 8.03 1x5bA12 MET 143 HA 0.05 0.05 0.54 -0.75 4.52 4.40 1x5bA12 MET 143 HB2 0.12 -0.06 0.08 -0.04 2.15 2.25 1x5bA12 MET 143 HB3 0.08 -0.00 0.16 -0.04 2.03 2.22 1x5bA12 MET 143 HG2 0.06 0.02 0.34 -0.04 2.63 3.00 1x5bA12 MET 143 HG3 0.34 0.08 0.02 -0.04 2.56 2.96 1x5bA12 MET 143 HE3 0.22 -0.03 -0.00 -0.04 2.10 2.25 1x5bA12 LYS 144 H 0.06 0.58 -0.12 -0.55 8.42 8.38 1x5bA12 LYS 144 HA 0.16 0.27 0.45 -0.75 4.32 4.44 1x5bA12 LYS 144 HB2 0.01 0.07 0.28 -0.04 1.87 2.19 1x5bA12 LYS 144 HB3 0.05 -0.10 -0.02 -0.04 1.79 1.67 1x5bA12 LYS 144 HG2 0.23 0.05 0.07 -0.04 1.46 1.77 1x5bA12 LYS 144 HG3 -0.06 0.12 0.11 -0.04 1.46 1.59 1x5bA12 LYS 144 HD2 -0.12 -0.05 -0.16 -0.04 1.69 1.33 1x5bA12 LYS 144 HD3 0.00 -0.06 -0.04 -0.04 1.68 1.54 1x5bA12 LYS 144 HE2 -0.17 0.04 -0.09 -0.04 2.99 2.73 1x5bA12 LYS 144 HE3 -0.12 -0.04 -0.07 -0.04 2.99 2.72 1x5bA12 GLU 145 H 0.03 0.39 -0.49 -0.55 8.60 7.99 1x5bA12 GLU 145 HA 0.02 0.06 0.51 -0.75 4.29 4.13 1x5bA12 GLU 145 HB2 0.02 -0.08 0.08 -0.04 2.09 2.06 1x5bA12 GLU 145 HB3 0.02 0.02 0.08 -0.04 1.99 2.07 1x5bA12 GLU 145 HG2 0.02 0.10 0.18 -0.04 2.34 2.59 1x5bA12 GLU 145 HG3 0.02 0.08 -0.15 -0.04 2.34 2.25 1x5bA12 GLU 146 H 0.04 0.27 -0.44 -0.55 8.60 7.93 1x5bA12 GLU 146 HA 0.02 0.04 0.55 -0.75 4.29 4.14 1x5bA12 GLU 146 HB2 0.03 0.15 0.22 -0.04 2.09 2.46 1x5bA12 GLU 146 HB3 0.02 -0.06 0.06 -0.04 1.99 1.96 1x5bA12 GLU 146 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 1x5bA12 GLU 146 HG3 0.02 0.29 0.12 -0.04 2.34 2.73 1x5bA12 GLY 147 H 0.04 0.19 -0.28 -0.55 8.43 7.83 1x5bA12 GLY 147 HA2 0.02 0.01 0.18 -0.51 4.01 3.71 1x5bA12 GLY 147 HA3 0.01 0.17 0.90 -0.51 4.01 4.57 1x5bA12 ILE 148 H 0.06 0.22 0.09 -0.55 8.25 8.07 1x5bA12 ILE 148 HA -0.03 0.12 0.94 -0.75 4.18 4.45 1x5bA12 ILE 148 HB 0.15 -0.04 -0.08 -0.04 1.89 1.88 1x5bA12 ILE 148 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.37 1x5bA12 ILE 148 HG13 -0.01 0.07 -0.24 -0.04 1.21 0.99 1x5bA12 ILE 148 HG23 -0.14 -0.01 -0.06 -0.04 0.93 0.69 1x5bA12 ILE 148 HD13 0.04 -0.05 -0.15 -0.04 0.88 0.68 1x5bA12 THR 149 H -0.04 0.13 0.02 -0.55 8.28 7.85 1x5bA12 THR 149 HA 0.12 0.10 0.39 -0.75 4.39 4.25 1x5bA12 THR 149 HB 0.02 -0.04 0.13 -0.04 4.32 4.39 1x5bA12 THR 149 HG23 0.01 0.00 -0.01 -0.04 1.22 1.18 1x5bA12 PHE 150 H 0.12 0.21 0.17 -0.55 8.34 8.29 1x5bA12 PHE 150 HA -0.02 0.08 0.54 -0.75 4.62 4.47 1x5bA12 PHE 150 HB2 -0.01 -0.06 -0.09 -0.04 3.15 2.95 1x5bA12 PHE 150 HB3 -0.02 0.08 -0.01 -0.04 3.06 3.06 1x5bA12 PHE 150 HD2 -0.03 -0.01 -0.23 -0.04 7.28 6.97 1x5bA12 PHE 150 HE2 -0.02 -0.02 0.05 -0.04 7.38 7.35 1x5bA12 PHE 150 HZ -0.01 -0.08 -0.02 -0.04 7.32 7.17 1x5bA12 PRO 151 HA 0.02 0.05 0.43 -0.51 4.44 4.43 1x5bA12 PRO 151 HB2 0.02 0.14 0.05 -0.04 2.28 2.45 1x5bA12 PRO 151 HB3 0.00 -0.04 0.10 -0.04 2.02 2.04 1x5bA12 PRO 151 HG2 0.07 0.07 -0.04 -0.04 2.03 2.09 1x5bA12 PRO 151 HG3 0.02 -0.01 0.03 -0.04 2.03 2.03 1x5bA12 PRO 151 HD2 0.33 0.13 0.07 -0.04 3.68 4.17 1x5bA12 PRO 151 HD3 -0.03 0.11 0.10 -0.04 3.65 3.78 1x5bA12 PRO 152 HA 0.02 0.10 0.44 -0.51 4.44 4.49 1x5bA12 PRO 152 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 1x5bA12 PRO 152 HB3 0.01 0.03 0.12 -0.04 2.02 2.13 1x5bA12 PRO 152 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 1x5bA12 PRO 152 HG3 0.00 0.02 0.07 -0.04 2.03 2.09 1x5bA12 PRO 152 HD2 0.01 0.05 0.21 -0.04 3.68 3.92 1x5bA12 PRO 152 HD3 0.01 0.14 0.19 -0.04 3.65 3.95 1x5bA12 ALA 153 H 0.00 0.27 0.21 -0.55 8.40 8.33 1x5bA12 ALA 153 HA -0.01 0.03 0.35 -0.75 4.34 3.95 1x5bA12 ALA 153 HB3 -0.02 0.03 -0.15 -0.04 1.41 1.23 1x5bA12 GLY 154 H -0.02 0.10 0.02 -0.55 8.43 7.98 1x5bA12 GLY 154 HA2 -0.02 -0.01 0.35 -0.51 4.01 3.82 1x5bA12 GLY 154 HA3 -0.01 0.24 0.90 -0.51 4.01 4.62 1x5bA12 SER 155 H -0.02 0.18 0.07 -0.55 8.46 8.14 1x5bA12 SER 155 HA -0.01 0.16 0.89 -0.75 4.49 4.78 1x5bA12 SER 155 HB2 -0.02 -0.01 0.01 -0.04 3.95 3.89 1x5bA12 SER 155 HB3 -0.03 0.02 0.15 -0.04 3.93 4.03 1x5bA12 GLN 156 H -0.01 0.20 0.10 -0.55 8.47 8.22 1x5bA12 GLN 156 HA -0.01 0.05 0.31 -0.75 4.36 3.95 1x5bA12 GLN 156 HB2 -0.01 -0.09 -0.23 -0.04 2.15 1.79 1x5bA12 GLN 156 HB3 -0.01 0.13 0.21 -0.04 2.02 2.31 1x5bA12 GLN 156 HG2 -0.01 0.08 0.07 -0.04 2.40 2.50 1x5bA12 GLN 156 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.34 1x5bA12 GLN 156 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 1x5bA12 GLN 156 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1x5bA12 THR 157 H -0.01 0.02 -0.28 -0.55 8.28 7.47 1x5bA12 THR 157 HA -0.01 -0.01 0.20 -0.75 4.39 3.82 1x5bA12 THR 157 HB -0.01 -0.03 -0.05 -0.04 4.32 4.19 1x5bA12 THR 157 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.09 1x5bA12 SER 158 H -0.01 -0.01 0.13 -0.55 8.46 8.02 1x5bA12 SER 158 HA -0.00 0.23 0.89 -0.75 4.49 4.86 1x5bA12 SER 158 HB2 -0.00 0.04 0.06 -0.04 3.95 4.01 1x5bA12 SER 158 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 1x5bA12 GLY 159 H -0.00 -0.04 -0.01 -0.55 8.43 7.83 1x5bA12 GLY 159 HA2 -0.00 0.11 0.36 -0.51 4.01 3.98 1x5bA12 GLY 159 HA3 -0.00 0.06 0.38 -0.51 4.01 3.94 1x5bA12 PRO 160 HA -0.00 0.03 0.46 -0.51 4.44 4.41 1x5bA12 PRO 160 HB2 -0.00 0.14 -0.09 -0.04 2.28 2.29 1x5bA12 PRO 160 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.04 1x5bA12 PRO 160 HG2 -0.00 0.06 -0.01 -0.04 2.03 2.04 1x5bA12 PRO 160 HG3 -0.00 0.04 0.01 -0.04 2.03 2.04 1x5bA12 PRO 160 HD2 -0.00 0.16 0.08 -0.04 3.68 3.87 1x5bA12 PRO 160 HD3 -0.00 0.01 0.03 -0.04 3.65 3.64 1x5bA12 SER 161 H 0.00 0.09 0.16 -0.55 8.46 8.16 1x5bA12 SER 161 HA 0.00 0.05 0.44 -0.75 4.49 4.22 1x5bA12 SER 161 HB2 0.00 0.00 0.14 -0.04 3.95 4.06 1x5bA12 SER 161 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 1x5bA12 SER 162 H 0.00 0.23 0.20 -0.55 8.46 8.35 1x5bA12 SER 162 HA 0.00 0.06 0.55 -0.75 4.49 4.35 1x5bA12 SER 162 HB2 0.00 0.12 -0.24 -0.04 3.95 3.79 1x5bA12 SER 162 HB3 0.00 0.02 -0.06 -0.04 3.93 3.85 1x5bA12 GLY 163 H 0.00 0.17 0.03 -0.55 8.43 8.09 1x5bA12 GLY 163 HA2 0.00 0.14 0.34 -0.51 4.01 3.98 1x5bA12 GLY 163 HA3 0.00 0.05 0.19 -0.51 4.01 3.74