============================================================================= 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 -13.697 -1.460 -12.841 -99.200 -91.000 PHE 16 1.000 -10.980 -7.797 1.546 -99.200 -91.000 TYR 27 0.840 -15.517 15.123 5.943 -99.200 -91.000 TRP 33 1.040 -3.522 1.464 14.691 -99.200 -91.000 TRP6 33 1.020 -2.406 -0.023 13.239 -99.200 -91.000 HIS 63 0.900 -10.172 10.138 -2.858 -99.200 -91.000 HIS 67 0.900 -5.851 13.266 6.511 -99.200 -91.000 PHE 87 1.000 -1.403 -7.655 0.896 -99.200 -91.000 HIS 88 0.900 4.397 -11.725 2.894 -99.200 -91.000 PHE 96 1.000 2.184 -2.788 -4.773 -99.200 -91.000 HIS 109 0.900 0.888 15.410 0.380 -99.200 -91.000 TRP 123 1.040 6.937 -4.430 2.259 -99.200 -91.000 TRP6 123 1.020 5.540 -3.584 0.556 -99.200 -91.000 PHE 127 1.000 7.791 -9.378 4.173 -99.200 -91.000 PHE 133 1.000 7.878 -10.482 -0.063 -99.200 -91.000 PHE 150 1.000 13.246 3.480 -3.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5bA13 GLY 1 HA2 -0.00 -0.04 0.15 -0.51 4.01 3.61 1x5bA13 GLY 1 HA3 -0.00 -0.05 0.19 -0.51 4.01 3.64 1x5bA13 SER 2 H -0.00 0.21 0.15 -0.55 8.46 8.27 1x5bA13 SER 2 HA -0.00 0.13 0.57 -0.75 4.49 4.43 1x5bA13 SER 2 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.91 1x5bA13 SER 2 HB3 -0.00 0.15 -0.13 -0.04 3.93 3.91 1x5bA13 SER 3 H -0.00 0.27 0.15 -0.55 8.46 8.33 1x5bA13 SER 3 HA -0.00 0.08 0.66 -0.75 4.49 4.48 1x5bA13 SER 3 HB2 -0.00 -0.02 0.05 -0.04 3.95 3.93 1x5bA13 SER 3 HB3 -0.00 0.07 -0.23 -0.04 3.93 3.73 1x5bA13 GLY 4 H -0.00 0.13 -0.01 -0.55 8.43 8.00 1x5bA13 GLY 4 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 1x5bA13 GLY 4 HA3 -0.00 0.14 0.59 -0.51 4.01 4.23 1x5bA13 SER 5 H -0.00 0.18 0.10 -0.55 8.46 8.19 1x5bA13 SER 5 HA -0.00 0.15 1.00 -0.75 4.49 4.88 1x5bA13 SER 5 HB2 -0.00 -0.09 0.05 -0.04 3.95 3.87 1x5bA13 SER 5 HB3 -0.01 0.06 0.17 -0.04 3.93 4.11 1x5bA13 SER 6 H -0.00 0.13 0.09 -0.55 8.46 8.14 1x5bA13 SER 6 HA -0.00 0.02 0.28 -0.75 4.49 4.04 1x5bA13 SER 6 HB2 0.00 0.02 0.02 -0.04 3.95 3.94 1x5bA13 SER 6 HB3 0.00 0.03 0.09 -0.04 3.93 4.01 1x5bA13 GLY 7 H -0.00 0.10 0.11 -0.55 8.43 8.09 1x5bA13 GLY 7 HA2 -0.01 0.18 0.72 -0.51 4.01 4.40 1x5bA13 GLY 7 HA3 -0.00 -0.00 0.39 -0.51 4.01 3.89 1x5bA13 MET 8 H -0.00 0.39 0.09 -0.55 8.47 8.40 1x5bA13 MET 8 HA 0.01 0.21 0.81 -0.75 4.52 4.80 1x5bA13 MET 8 HB2 0.01 -0.03 -0.27 -0.04 2.15 1.82 1x5bA13 MET 8 HB3 0.01 -0.02 -0.11 -0.04 2.03 1.87 1x5bA13 MET 8 HG2 0.03 0.07 -0.26 -0.04 2.63 2.43 1x5bA13 MET 8 HG3 0.02 0.02 0.00 -0.04 2.56 2.56 1x5bA13 MET 8 HE3 0.02 0.00 -0.03 -0.04 2.10 2.05 1x5bA13 PRO 9 HA -0.03 0.05 0.41 -0.51 4.44 4.36 1x5bA13 PRO 9 HB2 0.13 0.01 0.10 -0.04 2.28 2.48 1x5bA13 PRO 9 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1x5bA13 PRO 9 HG2 0.07 0.02 0.14 -0.04 2.03 2.23 1x5bA13 PRO 9 HG3 0.05 0.05 0.09 -0.04 2.03 2.18 1x5bA13 PRO 9 HD2 0.03 0.10 0.17 -0.04 3.68 3.94 1x5bA13 PRO 9 HD3 0.02 0.16 0.13 -0.04 3.65 3.92 1x5bA13 LEU 10 H -0.04 0.29 0.25 -0.55 8.37 8.33 1x5bA13 LEU 10 HA 0.09 0.15 0.88 -0.75 4.35 4.72 1x5bA13 LEU 10 HB2 -0.00 -0.00 0.15 -0.04 1.64 1.75 1x5bA13 LEU 10 HB3 0.03 -0.00 -0.06 -0.04 1.64 1.57 1x5bA13 LEU 10 HG 0.02 0.07 -0.34 -0.04 1.64 1.35 1x5bA13 LEU 10 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1x5bA13 LEU 10 HD23 0.04 0.01 -0.12 -0.04 0.89 0.78 1x5bA13 PHE 11 H 0.32 0.21 0.05 -0.55 8.34 8.36 1x5bA13 PHE 11 HA 0.01 0.05 0.54 -0.75 4.62 4.47 1x5bA13 PHE 11 HB2 0.01 -0.00 0.14 -0.04 3.15 3.26 1x5bA13 PHE 11 HB3 0.02 0.03 -0.05 -0.04 3.06 3.01 1x5bA13 PHE 11 HD2 0.01 0.03 -0.06 -0.04 7.28 7.22 1x5bA13 PHE 11 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 1x5bA13 PHE 11 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1x5bA13 THR 12 H 0.00 0.16 0.20 -0.55 8.28 8.10 1x5bA13 THR 12 HA 0.06 0.07 0.52 -0.75 4.39 4.29 1x5bA13 THR 12 HB 0.03 0.04 -0.02 -0.04 4.32 4.32 1x5bA13 THR 12 HG23 -0.00 0.04 0.02 -0.04 1.22 1.24 1x5bA13 ALA 13 H 0.05 0.14 0.13 -0.55 8.40 8.18 1x5bA13 ALA 13 HA 0.08 0.04 0.46 -0.75 4.34 4.16 1x5bA13 ALA 13 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 1x5bA13 ASN 14 H 0.09 0.14 0.20 -0.55 8.53 8.42 1x5bA13 ASN 14 HA 0.10 0.23 0.67 -0.75 4.76 5.01 1x5bA13 ASN 14 HB2 0.13 0.00 0.17 -0.04 2.88 3.14 1x5bA13 ASN 14 HB3 0.24 -0.21 0.02 -0.04 2.79 2.80 1x5bA13 ASN 14 HD21 0.08 0.33 0.15 -0.04 7.03 7.54 1x5bA13 ASN 14 HD22 0.04 0.01 0.07 -0.04 7.74 7.82 1x5bA13 PRO 15 HA -0.04 0.15 0.35 -0.51 4.44 4.40 1x5bA13 PRO 15 HB2 -0.26 0.04 0.06 -0.04 2.28 2.08 1x5bA13 PRO 15 HB3 -0.07 0.09 0.10 -0.04 2.02 2.11 1x5bA13 PRO 15 HG2 -0.09 -0.02 -0.03 -0.04 2.03 1.85 1x5bA13 PRO 15 HG3 0.00 0.09 0.05 -0.04 2.03 2.14 1x5bA13 PRO 15 HD2 0.23 0.03 0.19 -0.04 3.68 4.08 1x5bA13 PRO 15 HD3 0.07 0.29 0.21 -0.04 3.65 4.17 1x5bA13 PHE 16 H 0.26 0.01 -0.73 -0.55 8.34 7.32 1x5bA13 PHE 16 HA 0.01 0.23 0.79 -0.75 4.62 4.90 1x5bA13 PHE 16 HB2 0.03 0.05 -0.07 -0.04 3.15 3.12 1x5bA13 PHE 16 HB3 0.02 0.04 -0.04 -0.04 3.06 3.04 1x5bA13 PHE 16 HD2 0.02 -0.01 -0.10 -0.04 7.28 7.15 1x5bA13 PHE 16 HE2 0.02 0.03 -0.07 -0.04 7.38 7.32 1x5bA13 PHE 16 HZ 0.02 0.00 -0.12 -0.04 7.32 7.18 1x5bA13 GLU 17 H 0.19 0.11 -0.04 -0.55 8.60 8.31 1x5bA13 GLU 17 HA 0.09 0.05 0.26 -0.75 4.29 3.93 1x5bA13 GLU 17 HB2 0.06 0.06 0.07 -0.04 2.09 2.24 1x5bA13 GLU 17 HB3 0.10 -0.01 0.13 -0.04 1.99 2.16 1x5bA13 GLU 17 HG2 0.08 0.09 0.12 -0.04 2.34 2.59 1x5bA13 GLU 17 HG3 0.05 0.06 -0.34 -0.04 2.34 2.07 1x5bA13 GLN 18 H 0.05 0.02 -1.08 -0.55 8.47 6.91 1x5bA13 GLN 18 HA 0.01 0.10 0.39 -0.75 4.36 4.11 1x5bA13 GLN 18 HB2 -0.02 0.07 -0.05 -0.04 2.15 2.10 1x5bA13 GLN 18 HB3 -0.01 0.02 -0.05 -0.04 2.02 1.94 1x5bA13 GLN 18 HG2 0.01 0.00 -0.07 -0.04 2.40 2.30 1x5bA13 GLN 18 HG3 0.01 0.07 -0.08 -0.04 2.39 2.35 1x5bA13 GLN 18 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 1x5bA13 GLN 18 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 1x5bA13 ASP 19 H 0.01 0.28 -0.04 -0.55 8.40 8.10 1x5bA13 ASP 19 HA -0.00 0.12 0.65 -0.75 4.63 4.65 1x5bA13 ASP 19 HB2 -0.00 0.04 0.14 -0.04 2.71 2.84 1x5bA13 ASP 19 HB3 0.00 -0.01 -0.09 -0.04 2.70 2.56 1x5bA13 VAL 20 H 0.06 0.68 0.03 -0.55 8.24 8.46 1x5bA13 VAL 20 HA 0.03 0.02 0.19 -0.75 4.13 3.61 1x5bA13 VAL 20 HB 0.06 0.03 -0.16 -0.04 2.12 2.00 1x5bA13 VAL 20 HG13 0.03 0.01 -0.18 -0.04 0.97 0.78 1x5bA13 VAL 20 HG23 0.14 -0.06 -0.30 -0.04 0.95 0.69 1x5bA13 GLU 21 H 0.01 0.19 -0.98 -0.55 8.60 7.28 1x5bA13 GLU 21 HA -0.03 0.08 0.33 -0.75 4.29 3.93 1x5bA13 GLU 21 HB2 -0.00 0.11 0.04 -0.04 2.09 2.20 1x5bA13 GLU 21 HB3 -0.01 -0.04 -0.08 -0.04 1.99 1.82 1x5bA13 GLU 21 HG2 0.01 0.01 -0.02 -0.04 2.34 2.29 1x5bA13 GLU 21 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 1x5bA13 LYS 22 H -0.01 0.26 -0.01 -0.55 8.42 8.11 1x5bA13 LYS 22 HA -0.01 0.00 0.32 -0.75 4.32 3.88 1x5bA13 LYS 22 HB2 -0.01 0.08 0.17 -0.04 1.87 2.07 1x5bA13 LYS 22 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.70 1x5bA13 LYS 22 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.46 1x5bA13 LYS 22 HG3 -0.01 0.00 0.08 -0.04 1.46 1.50 1x5bA13 LYS 22 HD2 -0.01 0.00 0.02 -0.04 1.69 1.67 1x5bA13 LYS 22 HD3 -0.01 0.01 0.04 -0.04 1.68 1.69 1x5bA13 LYS 22 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1x5bA13 LYS 22 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1x5bA13 ALA 23 H -0.02 0.42 -0.71 -0.55 8.40 7.54 1x5bA13 ALA 23 HA -0.05 0.05 0.57 -0.75 4.34 4.15 1x5bA13 ALA 23 HB3 -0.05 -0.00 -0.12 -0.04 1.41 1.19 1x5bA13 THR 24 H -0.04 0.38 -0.25 -0.55 8.28 7.82 1x5bA13 THR 24 HA -0.09 0.10 0.82 -0.75 4.39 4.47 1x5bA13 THR 24 HB -0.08 -0.07 0.15 -0.04 4.32 4.28 1x5bA13 THR 24 HG23 -0.05 -0.08 -0.29 -0.04 1.22 0.75 1x5bA13 ASN 25 H -0.03 0.23 -0.50 -0.55 8.53 7.68 1x5bA13 ASN 25 HA -0.00 0.06 0.65 -0.75 4.76 4.72 1x5bA13 ASN 25 HB2 0.01 0.17 -0.01 -0.04 2.88 3.00 1x5bA13 ASN 25 HB3 0.05 -0.02 -0.03 -0.04 2.79 2.75 1x5bA13 ASN 25 HD21 0.01 0.04 -0.22 -0.04 7.03 6.81 1x5bA13 ASN 25 HD22 0.02 -0.00 -0.07 -0.04 7.74 7.65 1x5bA13 GLU 26 H 0.03 0.26 0.16 -0.55 8.60 8.50 1x5bA13 GLU 26 HA 0.12 0.03 0.22 -0.75 4.29 3.91 1x5bA13 GLU 26 HB2 -0.03 0.02 0.07 -0.04 2.09 2.11 1x5bA13 GLU 26 HB3 0.04 -0.01 0.12 -0.04 1.99 2.09 1x5bA13 GLU 26 HG2 0.12 0.01 0.08 -0.04 2.34 2.51 1x5bA13 GLU 26 HG3 0.02 0.06 -0.18 -0.04 2.34 2.20 1x5bA13 TYR 27 H 0.22 -0.01 -0.84 -0.55 8.29 7.10 1x5bA13 TYR 27 HA 0.03 0.15 0.56 -0.75 4.56 4.55 1x5bA13 TYR 27 HB2 0.01 -0.04 -0.00 -0.04 3.06 2.98 1x5bA13 TYR 27 HB3 0.01 0.05 0.16 -0.04 2.98 3.15 1x5bA13 TYR 27 HD2 0.01 -0.02 -0.03 -0.04 7.15 7.07 1x5bA13 TYR 27 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 1x5bA13 ASN 28 H 0.08 0.23 -0.63 -0.55 8.53 7.67 1x5bA13 ASN 28 HA 0.06 0.18 0.88 -0.75 4.76 5.13 1x5bA13 ASN 28 HB2 -0.01 -0.00 0.14 -0.04 2.88 2.97 1x5bA13 ASN 28 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.79 1x5bA13 ASN 28 HD21 -0.04 0.03 -0.16 -0.04 7.03 6.82 1x5bA13 ASN 28 HD22 -0.01 0.36 0.01 -0.04 7.74 8.06 1x5bA13 THR 29 H 0.06 0.14 0.05 -0.55 8.28 7.98 1x5bA13 THR 29 HA 0.19 -0.01 0.28 -0.75 4.39 4.10 1x5bA13 THR 29 HB 0.06 0.13 0.08 -0.04 4.32 4.56 1x5bA13 THR 29 HG23 0.09 -0.02 0.08 -0.04 1.22 1.34 1x5bA13 THR 30 H -0.01 0.09 -0.42 -0.55 8.28 7.40 1x5bA13 THR 30 HA 0.02 0.09 0.63 -0.75 4.39 4.37 1x5bA13 THR 30 HB 0.03 -0.05 -0.13 -0.04 4.32 4.13 1x5bA13 THR 30 HG23 0.03 0.05 -0.06 -0.04 1.22 1.20 1x5bA13 GLU 31 H 0.02 0.19 0.07 -0.55 8.60 8.33 1x5bA13 GLU 31 HA -0.22 0.08 0.41 -0.75 4.29 3.81 1x5bA13 GLU 31 HB2 0.15 0.03 0.22 -0.04 2.09 2.45 1x5bA13 GLU 31 HB3 -0.12 -0.06 0.10 -0.04 1.99 1.88 1x5bA13 GLU 31 HG2 0.18 0.04 0.03 -0.04 2.34 2.55 1x5bA13 GLU 31 HG3 -0.15 0.03 0.01 -0.04 2.34 2.19 1x5bA13 ASP 32 H -0.17 0.35 0.33 -0.55 8.40 8.35 1x5bA13 ASP 32 HA 0.01 0.13 0.52 -0.75 4.63 4.53 1x5bA13 ASP 32 HB2 -0.08 -0.04 0.25 -0.04 2.71 2.79 1x5bA13 ASP 32 HB3 -0.02 -0.04 0.17 -0.04 2.70 2.77 1x5bA13 TRP 33 H 0.10 0.70 -0.49 -0.55 7.97 7.72 1x5bA13 TRP 33 HA 0.01 0.03 0.31 -0.75 4.62 4.22 1x5bA13 TRP 33 HB2 0.01 0.07 0.10 -0.04 3.23 3.36 1x5bA13 TRP 33 HB3 0.01 0.03 -0.02 -0.04 3.23 3.20 1x5bA13 TRP 33 HD1 0.01 0.08 0.05 -0.04 7.22 7.32 1x5bA13 TRP 33 HE1 0.01 0.02 0.00 -0.04 10.20 10.20 1x5bA13 TRP 33 HE3 0.01 -0.09 0.02 -0.04 7.59 7.48 1x5bA13 TRP 33 HZ2 0.02 0.03 -0.02 -0.04 7.44 7.42 1x5bA13 TRP 33 HZ3 0.01 -0.00 -0.02 -0.04 7.13 7.08 1x5bA13 TRP 33 HH2 0.02 0.06 -0.01 -0.04 7.19 7.22 1x5bA13 SER 34 H 0.17 0.15 -0.34 -0.55 8.46 7.89 1x5bA13 SER 34 HA 0.11 0.08 0.34 -0.75 4.49 4.27 1x5bA13 SER 34 HB2 0.08 0.03 0.07 -0.04 3.95 4.09 1x5bA13 SER 34 HB3 0.06 0.01 -0.01 -0.04 3.93 3.94 1x5bA13 LEU 35 H 0.05 0.39 -0.33 -0.55 8.37 7.94 1x5bA13 LEU 35 HA 0.03 0.14 0.72 -0.75 4.35 4.48 1x5bA13 LEU 35 HB2 0.01 -0.01 0.01 -0.04 1.64 1.60 1x5bA13 LEU 35 HB3 -0.01 0.07 -0.01 -0.04 1.64 1.65 1x5bA13 LEU 35 HG 0.01 -0.00 0.00 -0.04 1.64 1.60 1x5bA13 LEU 35 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.82 1x5bA13 LEU 35 HD23 -0.00 -0.01 -0.24 -0.04 0.89 0.59 1x5bA13 ILE 36 H 0.01 0.53 0.04 -0.55 8.25 8.28 1x5bA13 ILE 36 HA -0.03 0.02 0.30 -0.75 4.18 3.72 1x5bA13 ILE 36 HB 0.12 0.05 0.14 -0.04 1.89 2.16 1x5bA13 ILE 36 HG12 -0.28 0.02 -0.05 -0.04 1.49 1.14 1x5bA13 ILE 36 HG13 -0.22 0.14 -0.19 -0.04 1.21 0.89 1x5bA13 ILE 36 HG23 -0.03 -0.00 -0.09 -0.04 0.93 0.77 1x5bA13 ILE 36 HD13 -1.20 -0.02 -0.21 -0.04 0.88 -0.59 1x5bA13 MET 37 H 0.15 0.49 -0.28 -0.55 8.47 8.28 1x5bA13 MET 37 HA 0.11 0.02 0.44 -0.75 4.52 4.33 1x5bA13 MET 37 HB2 0.09 0.09 0.04 -0.04 2.15 2.33 1x5bA13 MET 37 HB3 0.07 -0.00 -0.04 -0.04 2.03 2.02 1x5bA13 MET 37 HG2 0.27 -0.01 0.03 -0.04 2.63 2.88 1x5bA13 MET 37 HG3 0.12 0.03 -0.01 -0.04 2.56 2.66 1x5bA13 MET 37 HE3 0.20 -0.02 -0.08 -0.04 2.10 2.16 1x5bA13 ASP 38 H 0.06 0.23 -0.23 -0.55 8.40 7.91 1x5bA13 ASP 38 HA 0.02 0.00 0.31 -0.75 4.63 4.21 1x5bA13 ASP 38 HB2 0.02 0.15 0.19 -0.04 2.71 3.04 1x5bA13 ASP 38 HB3 0.00 -0.05 0.04 -0.04 2.70 2.65 1x5bA13 ILE 39 H 0.04 0.25 -1.10 -0.55 8.25 6.89 1x5bA13 ILE 39 HA 0.03 0.09 0.75 -0.75 4.18 4.29 1x5bA13 ILE 39 HB 0.07 0.19 0.13 -0.04 1.89 2.24 1x5bA13 ILE 39 HG12 0.04 -0.08 -0.07 -0.04 1.49 1.35 1x5bA13 ILE 39 HG13 0.02 0.08 -0.19 -0.04 1.21 1.08 1x5bA13 ILE 39 HG23 0.25 -0.04 -0.11 -0.04 0.93 0.99 1x5bA13 ILE 39 HD13 0.03 -0.02 -0.24 -0.04 0.88 0.61 1x5bA13 CYS 40 H 0.06 0.49 0.20 -0.55 8.50 8.71 1x5bA13 CYS 40 HA 0.03 -0.06 0.33 -0.75 4.58 4.13 1x5bA13 CYS 40 HB2 0.01 -0.07 0.05 -0.04 2.97 2.92 1x5bA13 CYS 40 HB3 0.05 0.08 0.15 -0.04 2.97 3.22 1x5bA13 ASP 41 H 0.05 0.50 -0.50 -0.55 8.40 7.90 1x5bA13 ASP 41 HA 0.03 0.06 0.37 -0.75 4.63 4.33 1x5bA13 ASP 41 HB2 0.02 -0.02 -0.04 -0.04 2.71 2.62 1x5bA13 ASP 41 HB3 0.03 0.01 -0.02 -0.04 2.70 2.67 1x5bA13 LYS 42 H 0.03 0.32 -0.10 -0.55 8.42 8.12 1x5bA13 LYS 42 HA -0.01 0.00 0.36 -0.75 4.32 3.92 1x5bA13 LYS 42 HB2 0.09 0.03 0.15 -0.04 1.87 2.09 1x5bA13 LYS 42 HB3 -0.23 -0.10 0.04 -0.04 1.79 1.46 1x5bA13 LYS 42 HG2 -0.04 0.18 0.30 -0.04 1.46 1.85 1x5bA13 LYS 42 HG3 -0.17 -0.09 0.20 -0.04 1.46 1.36 1x5bA13 LYS 42 HD2 -0.16 0.00 0.08 -0.04 1.69 1.57 1x5bA13 LYS 42 HD3 -0.23 -0.08 0.06 -0.04 1.68 1.38 1x5bA13 LYS 42 HE2 -0.07 -0.04 0.04 -0.04 2.99 2.88 1x5bA13 LYS 42 HE3 -0.05 -0.06 0.06 -0.04 2.99 2.90 1x5bA13 VAL 43 H 0.22 0.34 -0.33 -0.55 8.24 7.92 1x5bA13 VAL 43 HA 0.23 -0.15 0.40 -0.75 4.13 3.85 1x5bA13 VAL 43 HB 0.07 0.24 0.02 -0.04 2.12 2.42 1x5bA13 VAL 43 HG13 0.07 -0.03 -0.23 -0.04 0.97 0.75 1x5bA13 VAL 43 HG23 0.13 -0.03 -0.12 -0.04 0.95 0.89 1x5bA13 GLY 44 H 0.06 0.40 -0.20 -0.55 8.43 8.15 1x5bA13 GLY 44 HA2 0.02 0.01 0.39 -0.51 4.01 3.92 1x5bA13 GLY 44 HA3 0.02 0.01 0.36 -0.51 4.01 3.90 1x5bA13 SER 45 H 0.04 0.36 -0.26 -0.55 8.46 8.06 1x5bA13 SER 45 HA 0.02 0.13 0.77 -0.75 4.49 4.65 1x5bA13 SER 45 HB2 0.01 -0.03 0.01 -0.04 3.95 3.90 1x5bA13 SER 45 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1x5bA13 THR 46 H 0.07 0.46 0.06 -0.55 8.28 8.32 1x5bA13 THR 46 HA 0.05 0.12 0.67 -0.75 4.39 4.48 1x5bA13 THR 46 HB 0.21 -0.15 0.14 -0.04 4.32 4.47 1x5bA13 THR 46 HG23 0.15 -0.06 -0.00 -0.04 1.22 1.27 1x5bA13 PRO 47 HA 0.01 0.19 0.45 -0.51 4.44 4.58 1x5bA13 PRO 47 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 1x5bA13 PRO 47 HB3 0.00 0.10 0.14 -0.04 2.02 2.22 1x5bA13 PRO 47 HG2 0.02 -0.08 0.14 -0.04 2.03 2.07 1x5bA13 PRO 47 HG3 0.01 0.10 0.13 -0.04 2.03 2.23 1x5bA13 PRO 47 HD2 0.04 -0.01 0.30 -0.04 3.68 3.97 1x5bA13 PRO 47 HD3 0.02 0.39 0.33 -0.04 3.65 4.35 1x5bA13 ASN 48 H 0.04 0.16 -0.05 -0.55 8.53 8.14 1x5bA13 ASN 48 HA -0.02 0.28 0.85 -0.75 4.76 5.11 1x5bA13 ASN 48 HB2 0.03 0.03 0.05 -0.04 2.88 2.95 1x5bA13 ASN 48 HB3 -0.01 -0.05 0.15 -0.04 2.79 2.84 1x5bA13 ASN 48 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.96 1x5bA13 ASN 48 HD22 -0.02 0.06 -0.03 -0.04 7.74 7.71 1x5bA13 GLY 49 H 0.07 0.27 -0.50 -0.55 8.43 7.72 1x5bA13 GLY 49 HA2 0.09 -0.05 0.32 -0.51 4.01 3.86 1x5bA13 GLY 49 HA3 0.16 0.21 0.26 -0.51 4.01 4.14 1x5bA13 ALA 50 H -0.03 0.29 -0.46 -0.55 8.40 7.65 1x5bA13 ALA 50 HA 0.10 0.02 0.32 -0.75 4.34 4.02 1x5bA13 ALA 50 HB3 -0.15 0.02 -0.01 -0.04 1.41 1.22 1x5bA13 LYS 51 H -0.12 0.40 -0.41 -0.55 8.42 7.73 1x5bA13 LYS 51 HA -0.16 0.15 0.75 -0.75 4.32 4.30 1x5bA13 LYS 51 HB2 -0.07 0.07 0.19 -0.04 1.87 2.01 1x5bA13 LYS 51 HB3 -0.08 -0.00 -0.01 -0.04 1.79 1.66 1x5bA13 LYS 51 HG2 -0.13 0.02 -0.02 -0.04 1.46 1.29 1x5bA13 LYS 51 HG3 -0.12 -0.01 -0.06 -0.04 1.46 1.22 1x5bA13 LYS 51 HD2 -0.06 -0.01 0.03 -0.04 1.69 1.61 1x5bA13 LYS 51 HD3 -0.07 0.00 -0.00 -0.04 1.68 1.57 1x5bA13 LYS 51 HE2 -0.09 0.00 -0.02 -0.04 2.99 2.84 1x5bA13 LYS 51 HE3 -0.08 0.03 -0.00 -0.04 2.99 2.89 1x5bA13 ASP 52 H -0.10 0.68 0.13 -0.55 8.40 8.57 1x5bA13 ASP 52 HA -0.02 0.09 0.37 -0.75 4.63 4.32 1x5bA13 ASP 52 HB2 0.05 0.01 0.02 -0.04 2.71 2.75 1x5bA13 ASP 52 HB3 0.27 -0.09 -0.05 -0.04 2.70 2.78 1x5bA13 CYS 53 H -0.79 0.56 -0.05 -0.55 8.50 7.67 1x5bA13 CYS 53 HA -0.55 -0.07 0.36 -0.75 4.58 3.56 1x5bA13 CYS 53 HB2 -1.92 0.01 0.09 -0.04 2.97 1.12 1x5bA13 CYS 53 HB3 -0.36 0.06 0.05 -0.04 2.97 2.68 1x5bA13 LEU 54 H -0.15 0.31 -0.31 -0.55 8.37 7.67 1x5bA13 LEU 54 HA 0.05 -0.02 0.36 -0.75 4.35 4.00 1x5bA13 LEU 54 HB2 -0.15 0.13 0.17 -0.04 1.64 1.75 1x5bA13 LEU 54 HB3 -0.14 0.10 0.14 -0.04 1.64 1.70 1x5bA13 LEU 54 HG -0.01 -0.03 -0.14 -0.04 1.64 1.42 1x5bA13 LEU 54 HD13 0.07 -0.03 0.02 -0.04 0.93 0.95 1x5bA13 LEU 54 HD23 -0.44 0.01 -0.05 -0.04 0.89 0.37 1x5bA13 LYS 55 H -0.07 0.62 -0.37 -0.55 8.42 8.05 1x5bA13 LYS 55 HA 0.03 0.01 0.35 -0.75 4.32 3.95 1x5bA13 LYS 55 HB2 -0.02 0.23 0.15 -0.04 1.87 2.19 1x5bA13 LYS 55 HB3 0.03 0.04 0.06 -0.04 1.79 1.87 1x5bA13 LYS 55 HG2 0.04 -0.02 0.08 -0.04 1.46 1.52 1x5bA13 LYS 55 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1x5bA13 LYS 55 HD2 0.10 -0.01 -0.13 -0.04 1.69 1.61 1x5bA13 LYS 55 HD3 0.14 -0.01 0.01 -0.04 1.68 1.79 1x5bA13 LYS 55 HE2 0.07 -0.01 -0.01 -0.04 2.99 3.00 1x5bA13 LYS 55 HE3 0.15 -0.02 -0.03 -0.04 2.99 3.05 1x5bA13 ALA 56 H 0.01 0.43 -0.48 -0.55 8.40 7.82 1x5bA13 ALA 56 HA 0.07 0.12 0.75 -0.75 4.34 4.53 1x5bA13 ALA 56 HB3 0.08 -0.01 0.04 -0.04 1.41 1.49 1x5bA13 ILE 57 H 0.04 0.58 0.11 -0.55 8.25 8.43 1x5bA13 ILE 57 HA 0.05 0.01 0.36 -0.75 4.18 3.85 1x5bA13 ILE 57 HB 0.09 0.04 0.15 -0.04 1.89 2.13 1x5bA13 ILE 57 HG12 0.04 -0.02 -0.02 -0.04 1.49 1.46 1x5bA13 ILE 57 HG13 0.03 0.16 -0.13 -0.04 1.21 1.22 1x5bA13 ILE 57 HG23 0.11 -0.01 -0.05 -0.04 0.93 0.94 1x5bA13 ILE 57 HD13 0.07 -0.02 -0.11 -0.04 0.88 0.78 1x5bA13 MET 58 H 0.09 0.60 -0.20 -0.55 8.47 8.41 1x5bA13 MET 58 HA 0.12 0.06 0.44 -0.75 4.52 4.38 1x5bA13 MET 58 HB2 0.10 0.08 0.02 -0.04 2.15 2.31 1x5bA13 MET 58 HB3 0.10 0.00 -0.06 -0.04 2.03 2.04 1x5bA13 MET 58 HG2 0.26 -0.04 -0.04 -0.04 2.63 2.78 1x5bA13 MET 58 HG3 0.16 0.12 -0.01 -0.04 2.56 2.79 1x5bA13 MET 58 HE3 0.04 -0.00 -0.05 -0.04 2.10 2.04 1x5bA13 LYS 59 H 0.07 0.22 -0.32 -0.55 8.42 7.84 1x5bA13 LYS 59 HA 0.07 0.03 0.29 -0.75 4.32 3.96 1x5bA13 LYS 59 HB2 0.06 0.14 0.20 -0.04 1.87 2.23 1x5bA13 LYS 59 HB3 0.06 -0.04 -0.04 -0.04 1.79 1.73 1x5bA13 LYS 59 HG2 0.07 -0.04 0.07 -0.04 1.46 1.51 1x5bA13 LYS 59 HG3 0.08 0.31 0.20 -0.04 1.46 2.01 1x5bA13 LYS 59 HD2 0.10 -0.01 0.03 -0.04 1.69 1.77 1x5bA13 LYS 59 HD3 0.07 -0.06 0.05 -0.04 1.68 1.70 1x5bA13 LYS 59 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1x5bA13 LYS 59 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1x5bA13 ARG 60 H 0.05 0.38 -0.47 -0.55 8.46 7.87 1x5bA13 ARG 60 HA 0.06 0.02 0.42 -0.75 4.34 4.08 1x5bA13 ARG 60 HB2 0.02 0.11 0.02 -0.04 1.90 2.01 1x5bA13 ARG 60 HB3 -0.04 -0.06 -0.07 -0.04 1.80 1.60 1x5bA13 ARG 60 HG2 0.03 0.25 0.00 -0.04 1.67 1.91 1x5bA13 ARG 60 HG3 -0.01 -0.02 -0.10 -0.04 1.67 1.50 1x5bA13 ARG 60 HD2 -0.01 -0.02 -0.14 -0.04 3.22 3.01 1x5bA13 ARG 60 HD3 -0.01 -0.04 -0.12 -0.04 3.22 3.01 1x5bA13 VAL 61 H 0.06 0.30 -0.18 -0.55 8.24 7.87 1x5bA13 VAL 61 HA 0.05 -0.07 0.45 -0.75 4.13 3.81 1x5bA13 VAL 61 HB 0.07 0.15 0.17 -0.04 2.12 2.48 1x5bA13 VAL 61 HG13 0.05 -0.02 -0.04 -0.04 0.97 0.92 1x5bA13 VAL 61 HG23 0.09 0.01 0.05 -0.04 0.95 1.06 1x5bA13 ASN 62 H 0.07 0.42 -0.40 -0.55 8.53 8.07 1x5bA13 ASN 62 HA 0.04 0.14 0.67 -0.75 4.76 4.85 1x5bA13 ASN 62 HB2 0.04 0.04 0.02 -0.04 2.88 2.95 1x5bA13 ASN 62 HB3 0.02 -0.04 0.14 -0.04 2.79 2.87 1x5bA13 ASN 62 HD21 0.05 0.06 -0.13 -0.04 7.03 6.97 1x5bA13 ASN 62 HD22 0.03 -0.05 -0.09 -0.04 7.74 7.59 1x5bA13 HIS 63 H 0.13 0.42 -0.68 -0.55 8.41 7.74 1x5bA13 HIS 63 HA 0.01 0.01 0.53 -0.75 4.63 4.43 1x5bA13 HIS 63 HB2 0.01 0.00 0.21 -0.04 3.26 3.45 1x5bA13 HIS 63 HB3 0.01 0.06 0.11 -0.04 3.20 3.34 1x5bA13 HIS 63 HD2 0.01 0.06 0.05 -0.04 6.97 7.05 1x5bA13 HIS 63 HE1 0.02 -0.03 0.08 -0.04 7.75 7.78 1x5bA13 LYS 64 H -0.76 0.07 0.17 -0.55 8.42 7.33 1x5bA13 LYS 64 HA -0.12 0.12 0.36 -0.75 4.32 3.93 1x5bA13 LYS 64 HB2 -0.45 -0.11 0.21 -0.04 1.87 1.48 1x5bA13 LYS 64 HB3 -0.13 0.01 0.02 -0.04 1.79 1.65 1x5bA13 LYS 64 HG2 -0.11 0.07 0.08 -0.04 1.46 1.45 1x5bA13 LYS 64 HG3 -0.21 0.01 0.11 -0.04 1.46 1.33 1x5bA13 LYS 64 HD2 -0.08 0.01 0.04 -0.04 1.69 1.63 1x5bA13 LYS 64 HD3 -0.10 -0.04 0.05 -0.04 1.68 1.54 1x5bA13 LYS 64 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.91 1x5bA13 LYS 64 HE3 -0.05 0.01 0.01 -0.04 2.99 2.91 1x5bA13 VAL 65 H -0.06 -0.00 -0.04 -0.55 8.24 7.59 1x5bA13 VAL 65 HA 0.05 0.15 0.50 -0.75 4.13 4.07 1x5bA13 VAL 65 HB 0.31 -0.03 0.13 -0.04 2.12 2.49 1x5bA13 VAL 65 HG13 0.07 -0.06 -0.05 -0.04 0.97 0.89 1x5bA13 VAL 65 HG23 0.11 0.02 0.07 -0.04 0.95 1.11 1x5bA13 PRO 66 HA -0.04 0.22 0.43 -0.51 4.44 4.55 1x5bA13 PRO 66 HB2 -0.49 -0.05 -0.01 -0.04 2.28 1.69 1x5bA13 PRO 66 HB3 -0.17 0.17 0.12 -0.04 2.02 2.09 1x5bA13 PRO 66 HG2 -0.09 -0.08 0.15 -0.04 2.03 1.98 1x5bA13 PRO 66 HG3 -0.04 0.12 0.14 -0.04 2.03 2.21 1x5bA13 PRO 66 HD2 0.01 -0.00 0.29 -0.04 3.68 3.94 1x5bA13 PRO 66 HD3 0.01 0.36 0.31 -0.04 3.65 4.29 1x5bA13 HIS 67 H 0.05 0.17 -0.04 -0.55 8.41 8.05 1x5bA13 HIS 67 HA -0.09 0.07 0.34 -0.75 4.63 4.18 1x5bA13 HIS 67 HB2 -0.07 0.03 0.13 -0.04 3.26 3.31 1x5bA13 HIS 67 HB3 -0.06 -0.02 0.00 -0.04 3.20 3.07 1x5bA13 HIS 67 HD2 -0.07 0.11 0.08 -0.04 6.97 7.04 1x5bA13 HIS 67 HE1 -0.04 0.03 0.01 -0.04 7.75 7.70 1x5bA13 VAL 68 H 0.05 0.08 -0.46 -0.55 8.24 7.36 1x5bA13 VAL 68 HA -0.10 0.06 0.33 -0.75 4.13 3.67 1x5bA13 VAL 68 HB -0.02 0.18 0.10 -0.04 2.12 2.35 1x5bA13 VAL 68 HG13 -0.21 0.05 -0.09 -0.04 0.97 0.68 1x5bA13 VAL 68 HG23 -0.14 0.01 0.09 -0.04 0.95 0.87 1x5bA13 ALA 69 H 0.02 0.36 -0.09 -0.55 8.40 8.15 1x5bA13 ALA 69 HA 0.02 0.01 0.08 -0.75 4.34 3.69 1x5bA13 ALA 69 HB3 0.02 0.09 0.17 -0.04 1.41 1.65 1x5bA13 LEU 70 H -0.06 0.49 -0.36 -0.55 8.37 7.89 1x5bA13 LEU 70 HA -0.03 -0.01 0.37 -0.75 4.35 3.93 1x5bA13 LEU 70 HB2 -0.13 0.22 0.11 -0.04 1.64 1.79 1x5bA13 LEU 70 HB3 -0.10 -0.05 -0.06 -0.04 1.64 1.39 1x5bA13 LEU 70 HG -0.05 -0.01 -0.05 -0.04 1.64 1.49 1x5bA13 LEU 70 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1x5bA13 LEU 70 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1x5bA13 GLN 71 H -0.14 0.47 -0.16 -0.55 8.47 8.11 1x5bA13 GLN 71 HA -0.15 -0.06 0.38 -0.75 4.36 3.79 1x5bA13 GLN 71 HB2 -0.13 0.24 0.25 -0.04 2.15 2.47 1x5bA13 GLN 71 HB3 -0.11 0.00 -0.01 -0.04 2.02 1.85 1x5bA13 GLN 71 HG2 -0.15 0.11 0.11 -0.04 2.40 2.44 1x5bA13 GLN 71 HG3 -0.19 -0.11 0.05 -0.04 2.39 2.11 1x5bA13 GLN 71 HE21 -0.15 -0.06 -0.49 -0.04 6.97 6.24 1x5bA13 GLN 71 HE22 -0.39 -0.14 -0.42 -0.04 7.69 6.70 1x5bA13 ALA 72 H -0.05 0.52 -0.23 -0.55 8.40 8.10 1x5bA13 ALA 72 HA -0.02 -0.03 0.40 -0.75 4.34 3.93 1x5bA13 ALA 72 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1x5bA13 LEU 73 H 0.00 0.53 -0.19 -0.55 8.37 8.17 1x5bA13 LEU 73 HA 0.09 0.01 0.46 -0.75 4.35 4.15 1x5bA13 LEU 73 HB2 0.01 0.09 0.18 -0.04 1.64 1.88 1x5bA13 LEU 73 HB3 0.05 -0.04 -0.04 -0.04 1.64 1.57 1x5bA13 LEU 73 HG 0.03 0.29 0.06 -0.04 1.64 1.98 1x5bA13 LEU 73 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1x5bA13 LEU 73 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 1x5bA13 THR 74 H -0.03 0.72 0.05 -0.55 8.28 8.46 1x5bA13 THR 74 HA 0.01 0.01 0.32 -0.75 4.39 3.97 1x5bA13 THR 74 HB -0.16 0.09 0.07 -0.04 4.32 4.29 1x5bA13 THR 74 HG23 -0.17 -0.03 -0.07 -0.04 1.22 0.92 1x5bA13 LEU 75 H -0.07 0.43 -0.50 -0.55 8.37 7.68 1x5bA13 LEU 75 HA -0.15 0.01 0.47 -0.75 4.35 3.93 1x5bA13 LEU 75 HB2 -0.14 -0.02 0.04 -0.04 1.64 1.48 1x5bA13 LEU 75 HB3 -0.05 0.18 0.13 -0.04 1.64 1.86 1x5bA13 LEU 75 HG -0.03 -0.02 -0.38 -0.04 1.64 1.17 1x5bA13 LEU 75 HD13 -0.04 -0.04 0.02 -0.04 0.93 0.83 1x5bA13 LEU 75 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 1x5bA13 LEU 76 H 0.03 0.63 -0.02 -0.55 8.37 8.47 1x5bA13 LEU 76 HA -0.01 -0.08 0.39 -0.75 4.35 3.90 1x5bA13 LEU 76 HB2 0.15 -0.01 0.13 -0.04 1.64 1.87 1x5bA13 LEU 76 HB3 0.16 0.17 0.29 -0.04 1.64 2.22 1x5bA13 LEU 76 HG 0.36 -0.00 -0.39 -0.04 1.64 1.57 1x5bA13 LEU 76 HD13 0.28 -0.03 -0.02 -0.04 0.93 1.11 1x5bA13 LEU 76 HD23 0.45 0.01 -0.03 -0.04 0.89 1.28 1x5bA13 GLY 77 H 0.16 0.63 -0.10 -0.55 8.43 8.57 1x5bA13 GLY 77 HA2 0.42 -0.00 0.31 -0.51 4.01 4.23 1x5bA13 GLY 77 HA3 0.24 0.08 0.24 -0.51 4.01 4.06 1x5bA13 ALA 78 H 0.09 0.32 -0.79 -0.55 8.40 7.47 1x5bA13 ALA 78 HA 0.19 0.04 0.48 -0.75 4.34 4.30 1x5bA13 ALA 78 HB3 0.18 0.03 0.14 -0.04 1.41 1.72 1x5bA13 CYS 79 H -0.07 0.55 0.10 -0.55 8.50 8.53 1x5bA13 CYS 79 HA -0.12 -0.05 0.53 -0.75 4.58 4.18 1x5bA13 CYS 79 HB2 -0.47 0.16 0.19 -0.04 2.97 2.81 1x5bA13 CYS 79 HB3 -0.73 -0.04 -0.02 -0.04 2.97 2.14 1x5bA13 VAL 80 H -0.27 0.64 -0.05 -0.55 8.24 8.01 1x5bA13 VAL 80 HA -0.16 -0.06 0.25 -0.75 4.13 3.41 1x5bA13 VAL 80 HB 0.21 0.18 -0.01 -0.04 2.12 2.46 1x5bA13 VAL 80 HG13 -0.28 -0.01 -0.10 -0.04 0.97 0.54 1x5bA13 VAL 80 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.87 1x5bA13 ALA 81 H 0.07 0.16 -1.02 -0.55 8.40 7.05 1x5bA13 ALA 81 HA 0.29 0.11 0.81 -0.75 4.34 4.80 1x5bA13 ALA 81 HB3 0.16 0.01 0.04 -0.04 1.41 1.58 1x5bA13 ASN 82 H 0.04 0.46 0.24 -0.55 8.53 8.72 1x5bA13 ASN 82 HA 0.03 0.04 0.43 -0.75 4.76 4.50 1x5bA13 ASN 82 HB2 0.01 -0.02 0.18 -0.04 2.88 3.01 1x5bA13 ASN 82 HB3 0.02 -0.03 -0.05 -0.04 2.79 2.69 1x5bA13 ASN 82 HD21 0.09 0.43 0.11 -0.04 7.03 7.62 1x5bA13 ASN 82 HD22 0.08 -0.06 0.02 -0.04 7.74 7.74 1x5bA13 CYS 83 H -0.10 0.30 0.16 -0.55 8.50 8.31 1x5bA13 CYS 83 HA -0.04 0.04 0.31 -0.75 4.58 4.14 1x5bA13 CYS 83 HB2 -0.27 0.17 -0.13 -0.04 2.97 2.70 1x5bA13 CYS 83 HB3 -0.03 -0.12 -0.20 -0.04 2.97 2.58 1x5bA13 GLY 84 H -0.13 0.26 -0.43 -0.55 8.43 7.59 1x5bA13 GLY 84 HA2 -0.15 0.19 0.22 -0.51 4.01 3.76 1x5bA13 GLY 84 HA3 -0.13 0.16 0.90 -0.51 4.01 4.43 1x5bA13 LYS 85 H -0.19 0.24 0.19 -0.55 8.42 8.10 1x5bA13 LYS 85 HA -0.54 0.10 0.55 -0.75 4.32 3.67 1x5bA13 LYS 85 HB2 -0.00 0.07 0.16 -0.04 1.87 2.05 1x5bA13 LYS 85 HB3 -0.06 0.04 0.13 -0.04 1.79 1.86 1x5bA13 LYS 85 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.27 1x5bA13 LYS 85 HG3 0.13 -0.03 0.08 -0.04 1.46 1.60 1x5bA13 LYS 85 HD2 0.06 0.03 0.04 -0.04 1.69 1.79 1x5bA13 LYS 85 HD3 0.02 0.04 0.00 -0.04 1.68 1.69 1x5bA13 LYS 85 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 1x5bA13 LYS 85 HE3 0.11 -0.04 0.03 -0.04 2.99 3.05 1x5bA13 ILE 86 H -0.11 0.19 -0.08 -0.55 8.25 7.70 1x5bA13 ILE 86 HA -0.07 0.06 0.30 -0.75 4.18 3.71 1x5bA13 ILE 86 HB -0.03 0.05 0.01 -0.04 1.89 1.87 1x5bA13 ILE 86 HG12 -0.06 0.05 -0.17 -0.04 1.49 1.28 1x5bA13 ILE 86 HG13 -0.00 -0.09 -0.40 -0.04 1.21 0.68 1x5bA13 ILE 86 HG23 -0.03 0.02 0.06 -0.04 0.93 0.94 1x5bA13 ILE 86 HD13 0.00 0.04 -0.14 -0.04 0.88 0.75 1x5bA13 PHE 87 H -0.09 0.14 -0.99 -0.55 8.34 6.85 1x5bA13 PHE 87 HA -0.17 0.07 0.68 -0.75 4.62 4.45 1x5bA13 PHE 87 HB2 -0.15 -0.04 -0.15 -0.04 3.15 2.78 1x5bA13 PHE 87 HB3 -0.21 0.20 -0.10 -0.04 3.06 2.91 1x5bA13 PHE 87 HD2 -0.18 0.03 -0.19 -0.04 7.28 6.90 1x5bA13 PHE 87 HE2 -0.24 -0.02 -0.03 -0.04 7.38 7.05 1x5bA13 PHE 87 HZ -0.15 0.00 -0.02 -0.04 7.32 7.11 1x5bA13 HIS 88 H -0.20 0.31 0.03 -0.55 8.41 8.00 1x5bA13 HIS 88 HA -0.38 0.02 0.37 -0.75 4.63 3.89 1x5bA13 HIS 88 HB2 -0.12 0.03 0.25 -0.04 3.26 3.38 1x5bA13 HIS 88 HB3 -0.35 -0.04 0.03 -0.04 3.20 2.79 1x5bA13 HIS 88 HD2 -0.22 -0.15 0.11 -0.04 6.97 6.66 1x5bA13 HIS 88 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.63 1x5bA13 LEU 89 H -0.15 0.46 -0.24 -0.55 8.37 7.89 1x5bA13 LEU 89 HA -0.24 -0.00 0.23 -0.75 4.35 3.58 1x5bA13 LEU 89 HB2 -0.17 0.11 -0.06 -0.04 1.64 1.49 1x5bA13 LEU 89 HB3 -0.16 0.00 -0.12 -0.04 1.64 1.31 1x5bA13 LEU 89 HG -0.11 -0.04 0.01 -0.04 1.64 1.46 1x5bA13 LEU 89 HD13 -0.07 0.03 -0.07 -0.04 0.93 0.78 1x5bA13 LEU 89 HD23 -0.08 0.00 -0.02 -0.04 0.89 0.75 1x5bA13 GLU 90 H -0.41 0.29 -0.43 -0.55 8.60 7.50 1x5bA13 GLU 90 HA -0.30 -0.03 0.35 -0.75 4.29 3.56 1x5bA13 GLU 90 HB2 -0.87 0.24 0.18 -0.04 2.09 1.59 1x5bA13 GLU 90 HB3 -0.63 -0.05 -0.02 -0.04 1.99 1.25 1x5bA13 GLU 90 HG2 -0.33 -0.02 -0.11 -0.04 2.34 1.84 1x5bA13 GLU 90 HG3 -0.37 0.22 -0.23 -0.04 2.34 1.92 1x5bA13 VAL 91 H -0.71 0.36 -0.02 -0.55 8.24 7.32 1x5bA13 VAL 91 HA -0.95 -0.04 0.37 -0.75 4.13 2.76 1x5bA13 VAL 91 HB -0.72 0.09 0.12 -0.04 2.12 1.57 1x5bA13 VAL 91 HG13 -0.88 -0.01 -0.06 -0.04 0.97 -0.02 1x5bA13 VAL 91 HG23 -0.52 -0.03 -0.01 -0.04 0.95 0.35 1x5bA13 CYS 92 H -0.50 0.59 -0.35 -0.55 8.50 7.70 1x5bA13 CYS 92 HA -0.13 0.05 0.56 -0.75 4.58 4.30 1x5bA13 CYS 92 HB2 -0.25 0.11 0.12 -0.04 2.97 2.91 1x5bA13 CYS 92 HB3 -0.77 -0.08 -0.08 -0.04 2.97 2.01 1x5bA13 SER 93 H -0.10 0.43 -0.78 -0.55 8.46 7.47 1x5bA13 SER 93 HA -0.07 0.11 0.85 -0.75 4.49 4.64 1x5bA13 SER 93 HB2 -0.14 0.16 0.19 -0.04 3.95 4.12 1x5bA13 SER 93 HB3 -0.02 -0.10 0.24 -0.04 3.93 4.00 1x5bA13 ARG 94 H -0.01 0.25 0.17 -0.55 8.46 8.31 1x5bA13 ARG 94 HA 0.02 0.08 0.30 -0.75 4.34 3.99 1x5bA13 ARG 94 HB2 -0.00 0.07 0.15 -0.04 1.90 2.07 1x5bA13 ARG 94 HB3 -0.00 -0.05 0.09 -0.04 1.80 1.80 1x5bA13 ARG 94 HG2 0.00 0.03 -0.01 -0.04 1.67 1.65 1x5bA13 ARG 94 HG3 0.01 0.00 -0.19 -0.04 1.67 1.45 1x5bA13 ARG 94 HD2 0.02 -0.05 0.09 -0.04 3.22 3.24 1x5bA13 ARG 94 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1x5bA13 ASP 95 H 0.01 0.05 -0.38 -0.55 8.40 7.53 1x5bA13 ASP 95 HA 0.02 0.07 0.37 -0.75 4.63 4.33 1x5bA13 ASP 95 HB2 0.03 -0.03 0.06 -0.04 2.71 2.72 1x5bA13 ASP 95 HB3 0.03 0.05 -0.04 -0.04 2.70 2.70 1x5bA13 PHE 96 H 0.15 0.16 -0.07 -0.55 8.34 8.02 1x5bA13 PHE 96 HA 0.01 -0.01 0.37 -0.75 4.62 4.24 1x5bA13 PHE 96 HB2 -0.05 -0.02 0.14 -0.04 3.15 3.18 1x5bA13 PHE 96 HB3 -0.02 0.19 0.22 -0.04 3.06 3.41 1x5bA13 PHE 96 HD2 0.06 0.08 0.01 -0.04 7.28 7.39 1x5bA13 PHE 96 HE2 0.31 -0.01 -0.04 -0.04 7.38 7.61 1x5bA13 PHE 96 HZ 0.33 -0.00 -0.04 -0.04 7.32 7.57 1x5bA13 ALA 97 H 0.15 0.50 -0.17 -0.55 8.40 8.34 1x5bA13 ALA 97 HA -0.04 -0.00 0.36 -0.75 4.34 3.91 1x5bA13 ALA 97 HB3 0.06 0.03 0.01 -0.04 1.41 1.46 1x5bA13 THR 98 H -0.00 0.52 -0.25 -0.55 8.28 7.99 1x5bA13 THR 98 HA -0.02 -0.00 0.38 -0.75 4.39 4.00 1x5bA13 THR 98 HB -0.01 0.15 0.14 -0.04 4.32 4.56 1x5bA13 THR 98 HG23 -0.01 -0.03 -0.01 -0.04 1.22 1.14 1x5bA13 GLU 99 H -0.09 0.47 -0.22 -0.55 8.60 8.21 1x5bA13 GLU 99 HA -0.05 0.04 0.52 -0.75 4.29 4.05 1x5bA13 GLU 99 HB2 -0.13 0.13 0.19 -0.04 2.09 2.24 1x5bA13 GLU 99 HB3 -0.09 -0.05 -0.03 -0.04 1.99 1.78 1x5bA13 GLU 99 HG2 0.01 -0.05 -0.03 -0.04 2.34 2.23 1x5bA13 GLU 99 HG3 -0.01 -0.01 -0.00 -0.04 2.34 2.27 1x5bA13 VAL 100 H -0.31 0.67 0.00 -0.55 8.24 8.06 1x5bA13 VAL 100 HA -0.20 -0.01 0.36 -0.75 4.13 3.53 1x5bA13 VAL 100 HB -0.14 0.09 0.21 -0.04 2.12 2.24 1x5bA13 VAL 100 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 1x5bA13 VAL 100 HG23 -0.74 0.03 -0.04 -0.04 0.95 0.16 1x5bA13 ARG 101 H -0.05 0.50 -0.01 -0.55 8.46 8.35 1x5bA13 ARG 101 HA 0.00 -0.01 0.32 -0.75 4.34 3.90 1x5bA13 ARG 101 HB2 0.01 -0.02 0.02 -0.04 1.90 1.87 1x5bA13 ARG 101 HB3 0.01 0.03 0.10 -0.04 1.80 1.90 1x5bA13 ARG 101 HG2 -0.03 0.13 0.03 -0.04 1.67 1.77 1x5bA13 ARG 101 HG3 -0.01 0.01 -0.11 -0.04 1.67 1.52 1x5bA13 ARG 101 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 1x5bA13 ARG 101 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 1x5bA13 ALA 102 H -0.04 0.26 -0.64 -0.55 8.40 7.43 1x5bA13 ALA 102 HA -0.02 -0.01 0.39 -0.75 4.34 3.95 1x5bA13 ALA 102 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1x5bA13 VAL 103 H -0.04 0.65 0.02 -0.55 8.24 8.32 1x5bA13 VAL 103 HA -0.01 -0.01 0.36 -0.75 4.13 3.71 1x5bA13 VAL 103 HB -0.04 0.15 0.18 -0.04 2.12 2.37 1x5bA13 VAL 103 HG13 0.00 -0.04 -0.11 -0.04 0.97 0.78 1x5bA13 VAL 103 HG23 -0.02 -0.02 -0.01 -0.04 0.95 0.85 1x5bA13 ILE 104 H -0.03 0.46 -0.26 -0.55 8.25 7.87 1x5bA13 ILE 104 HA -0.04 -0.05 0.43 -0.75 4.18 3.77 1x5bA13 ILE 104 HB -0.03 0.12 0.14 -0.04 1.89 2.08 1x5bA13 ILE 104 HG12 -0.07 -0.08 -0.02 -0.04 1.49 1.28 1x5bA13 ILE 104 HG13 -0.03 0.09 -0.03 -0.04 1.21 1.19 1x5bA13 ILE 104 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.67 1x5bA13 ILE 104 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 1x5bA13 LYS 105 H -0.02 0.59 0.06 -0.55 8.42 8.49 1x5bA13 LYS 105 HA -0.02 -0.01 0.32 -0.75 4.32 3.86 1x5bA13 LYS 105 HB2 -0.01 0.11 0.18 -0.04 1.87 2.11 1x5bA13 LYS 105 HB3 -0.01 -0.03 -0.04 -0.04 1.79 1.66 1x5bA13 LYS 105 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.42 1x5bA13 LYS 105 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.36 1x5bA13 LYS 105 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1x5bA13 LYS 105 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1x5bA13 LYS 105 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1x5bA13 LYS 105 HE3 -0.02 0.02 0.04 -0.04 2.99 3.00 1x5bA13 ASN 106 H -0.01 0.56 -0.37 -0.55 8.53 8.16 1x5bA13 ASN 106 HA -0.01 -0.02 0.36 -0.75 4.76 4.34 1x5bA13 ASN 106 HB2 -0.01 0.16 0.12 -0.04 2.88 3.11 1x5bA13 ASN 106 HB3 -0.00 -0.09 -0.03 -0.04 2.79 2.63 1x5bA13 ASN 106 HD21 -0.01 0.27 -0.25 -0.04 7.03 6.99 1x5bA13 ASN 106 HD22 -0.01 -0.12 -0.06 -0.04 7.74 7.51 1x5bA13 LYS 107 H -0.02 0.46 -0.29 -0.55 8.42 8.02 1x5bA13 LYS 107 HA -0.02 -0.06 0.33 -0.75 4.32 3.82 1x5bA13 LYS 107 HB2 -0.03 0.16 -0.24 -0.04 1.87 1.72 1x5bA13 LYS 107 HB3 -0.02 0.06 0.21 -0.04 1.79 2.00 1x5bA13 LYS 107 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.36 1x5bA13 LYS 107 HG3 -0.04 -0.14 -0.02 -0.04 1.46 1.21 1x5bA13 LYS 107 HD2 -0.04 0.12 -0.01 -0.04 1.69 1.72 1x5bA13 LYS 107 HD3 -0.05 -0.08 -0.00 -0.04 1.68 1.51 1x5bA13 LYS 107 HE2 -0.04 0.17 0.08 -0.04 2.99 3.15 1x5bA13 LYS 107 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.85 1x5bA13 ALA 108 H 0.01 0.23 -0.07 -0.55 8.40 8.02 1x5bA13 ALA 108 HA 0.03 0.11 0.34 -0.75 4.34 4.06 1x5bA13 ALA 108 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1x5bA13 HIS 109 H 0.07 0.14 -0.18 -0.55 8.41 7.89 1x5bA13 HIS 109 HA -0.01 0.25 0.58 -0.75 4.63 4.70 1x5bA13 HIS 109 HB2 0.01 0.17 -0.29 -0.04 3.26 3.11 1x5bA13 HIS 109 HB3 0.00 -0.28 0.00 -0.04 3.20 2.89 1x5bA13 HIS 109 HD2 0.01 0.17 0.15 -0.04 6.97 7.25 1x5bA13 HIS 109 HE1 0.01 0.02 0.04 -0.04 7.75 7.78 1x5bA13 PRO 110 HA -0.05 0.16 0.49 -0.51 4.44 4.52 1x5bA13 PRO 110 HB2 -0.07 0.04 0.00 -0.04 2.28 2.22 1x5bA13 PRO 110 HB3 -0.10 0.12 0.12 -0.04 2.02 2.12 1x5bA13 PRO 110 HG2 -0.26 -0.05 0.14 -0.04 2.03 1.82 1x5bA13 PRO 110 HG3 -0.23 0.13 0.11 -0.04 2.03 1.99 1x5bA13 PRO 110 HD2 -1.41 0.09 0.27 -0.04 3.68 2.60 1x5bA13 PRO 110 HD3 -0.33 0.30 0.17 -0.04 3.65 3.74 1x5bA13 LYS 111 H 0.17 0.19 -0.02 -0.55 8.42 8.20 1x5bA13 LYS 111 HA 0.06 0.14 0.49 -0.75 4.32 4.27 1x5bA13 LYS 111 HB2 0.33 -0.01 0.03 -0.04 1.87 2.18 1x5bA13 LYS 111 HB3 0.10 0.04 0.02 -0.04 1.79 1.92 1x5bA13 LYS 111 HG2 0.07 0.03 0.00 -0.04 1.46 1.52 1x5bA13 LYS 111 HG3 0.17 0.01 0.06 -0.04 1.46 1.65 1x5bA13 LYS 111 HD2 0.08 0.01 0.01 -0.04 1.69 1.74 1x5bA13 LYS 111 HD3 0.07 0.03 0.01 -0.04 1.68 1.75 1x5bA13 LYS 111 HE2 0.18 0.02 0.01 -0.04 2.99 3.16 1x5bA13 LYS 111 HE3 0.19 -0.03 -0.01 -0.04 2.99 3.10 1x5bA13 VAL 112 H 0.24 0.03 -0.43 -0.55 8.24 7.53 1x5bA13 VAL 112 HA 0.03 0.11 0.50 -0.75 4.13 4.01 1x5bA13 VAL 112 HB 0.10 0.06 0.03 -0.04 2.12 2.27 1x5bA13 VAL 112 HG13 0.03 0.00 -0.08 -0.04 0.97 0.88 1x5bA13 VAL 112 HG23 -0.04 -0.01 -0.05 -0.04 0.95 0.81 1x5bA13 CYS 113 H 0.04 0.37 -0.19 -0.55 8.50 8.17 1x5bA13 CYS 113 HA -0.01 0.06 0.38 -0.75 4.58 4.26 1x5bA13 CYS 113 HB2 -0.01 0.21 0.20 -0.04 2.97 3.33 1x5bA13 CYS 113 HB3 -0.04 0.01 0.14 -0.04 2.97 3.04 1x5bA13 GLU 114 H -0.01 0.42 -0.09 -0.55 8.60 8.36 1x5bA13 GLU 114 HA -0.05 0.03 0.33 -0.75 4.29 3.85 1x5bA13 GLU 114 HB2 0.00 0.06 0.06 -0.04 2.09 2.18 1x5bA13 GLU 114 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.93 1x5bA13 GLU 114 HG2 -0.03 -0.02 0.05 -0.04 2.34 2.30 1x5bA13 GLU 114 HG3 -0.03 0.11 0.15 -0.04 2.34 2.52 1x5bA13 LYS 115 H 0.01 0.21 -0.62 -0.55 8.42 7.47 1x5bA13 LYS 115 HA 0.00 0.00 0.37 -0.75 4.32 3.94 1x5bA13 LYS 115 HB2 0.01 -0.03 0.07 -0.04 1.87 1.89 1x5bA13 LYS 115 HB3 0.01 0.16 0.14 -0.04 1.79 2.07 1x5bA13 LYS 115 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.38 1x5bA13 LYS 115 HG3 0.03 0.08 -0.38 -0.04 1.46 1.14 1x5bA13 LYS 115 HD2 0.05 -0.04 -0.28 -0.04 1.69 1.38 1x5bA13 LYS 115 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 1x5bA13 LYS 115 HE2 0.04 -0.00 -0.10 -0.04 2.99 2.88 1x5bA13 LYS 115 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1x5bA13 LEU 116 H 0.00 0.51 -0.03 -0.55 8.37 8.30 1x5bA13 LEU 116 HA 0.02 -0.03 0.38 -0.75 4.35 3.96 1x5bA13 LEU 116 HB2 0.03 -0.01 0.10 -0.04 1.64 1.71 1x5bA13 LEU 116 HB3 -0.01 0.10 0.18 -0.04 1.64 1.88 1x5bA13 LEU 116 HG 0.01 0.01 -0.30 -0.04 1.64 1.31 1x5bA13 LEU 116 HD13 0.06 -0.02 0.01 -0.04 0.93 0.94 1x5bA13 LEU 116 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.79 1x5bA13 LYS 117 H -0.03 0.74 -0.14 -0.55 8.42 8.43 1x5bA13 LYS 117 HA 0.13 0.02 0.36 -0.75 4.32 4.08 1x5bA13 LYS 117 HB2 -0.06 0.01 0.15 -0.04 1.87 1.93 1x5bA13 LYS 117 HB3 -0.11 0.01 0.03 -0.04 1.79 1.68 1x5bA13 LYS 117 HG2 -0.18 -0.05 -0.03 -0.04 1.46 1.16 1x5bA13 LYS 117 HG3 -0.12 0.12 -0.19 -0.04 1.46 1.23 1x5bA13 LYS 117 HD2 -0.87 0.17 0.05 -0.04 1.69 1.00 1x5bA13 LYS 117 HD3 -0.34 -0.04 -0.04 -0.04 1.68 1.22 1x5bA13 LYS 117 HE2 -0.18 -0.03 -0.02 -0.04 2.99 2.71 1x5bA13 LYS 117 HE3 -0.25 0.05 -0.07 -0.04 2.99 2.68 1x5bA13 SER 118 H -0.01 0.64 0.05 -0.55 8.46 8.60 1x5bA13 SER 118 HA 0.00 -0.01 0.36 -0.75 4.49 4.09 1x5bA13 SER 118 HB2 -0.03 -0.06 0.02 -0.04 3.95 3.84 1x5bA13 SER 118 HB3 -0.01 0.02 0.15 -0.04 3.93 4.05 1x5bA13 LEU 119 H -0.15 0.53 -0.28 -0.55 8.37 7.92 1x5bA13 LEU 119 HA -0.44 -0.06 0.34 -0.75 4.35 3.44 1x5bA13 LEU 119 HB2 -0.36 0.27 0.13 -0.04 1.64 1.64 1x5bA13 LEU 119 HB3 -0.88 -0.08 -0.02 -0.04 1.64 0.61 1x5bA13 LEU 119 HG -0.05 0.22 0.07 -0.04 1.64 1.84 1x5bA13 LEU 119 HD13 0.15 -0.04 -0.04 -0.04 0.93 0.95 1x5bA13 LEU 119 HD23 0.15 -0.03 0.02 -0.04 0.89 0.99 1x5bA13 MET 120 H -0.41 0.53 -0.19 -0.55 8.47 7.86 1x5bA13 MET 120 HA -0.49 -0.04 0.39 -0.75 4.52 3.62 1x5bA13 MET 120 HB2 0.02 0.19 0.17 -0.04 2.15 2.49 1x5bA13 MET 120 HB3 -0.01 -0.08 -0.03 -0.04 2.03 1.87 1x5bA13 MET 120 HG2 -0.15 0.06 0.07 -0.04 2.63 2.56 1x5bA13 MET 120 HG3 0.08 -0.03 -0.01 -0.04 2.56 2.55 1x5bA13 MET 120 HE3 0.13 -0.00 -0.06 -0.04 2.10 2.13 1x5bA13 VAL 121 H -0.14 0.53 -0.13 -0.55 8.24 7.95 1x5bA13 VAL 121 HA -0.12 0.01 0.35 -0.75 4.13 3.61 1x5bA13 VAL 121 HB -0.04 0.10 0.17 -0.04 2.12 2.32 1x5bA13 VAL 121 HG13 -0.03 0.00 -0.29 -0.04 0.97 0.62 1x5bA13 VAL 121 HG23 0.06 0.02 -0.11 -0.04 0.95 0.88 1x5bA13 GLU 122 H -0.16 0.72 0.02 -0.55 8.60 8.64 1x5bA13 GLU 122 HA -0.03 -0.03 0.35 -0.75 4.29 3.83 1x5bA13 GLU 122 HB2 -0.10 0.13 0.08 -0.04 2.09 2.16 1x5bA13 GLU 122 HB3 0.04 -0.06 0.02 -0.04 1.99 1.95 1x5bA13 GLU 122 HG2 -0.08 0.16 0.01 -0.04 2.34 2.39 1x5bA13 GLU 122 HG3 -0.02 -0.03 -0.06 -0.04 2.34 2.18 1x5bA13 TRP 123 H -0.12 0.51 -0.38 -0.55 7.97 7.44 1x5bA13 TRP 123 HA 0.13 -0.09 0.37 -0.75 4.62 4.27 1x5bA13 TRP 123 HB2 0.25 0.19 0.04 -0.04 3.23 3.67 1x5bA13 TRP 123 HB3 0.54 -0.10 0.05 -0.04 3.23 3.68 1x5bA13 TRP 123 HD1 0.31 -0.12 -0.12 -0.04 7.22 7.26 1x5bA13 TRP 123 HE1 0.24 -0.05 -0.01 -0.04 10.20 10.33 1x5bA13 TRP 123 HE3 0.23 -0.00 -0.05 -0.04 7.59 7.73 1x5bA13 TRP 123 HZ2 0.17 -0.07 -0.09 -0.04 7.44 7.41 1x5bA13 TRP 123 HZ3 0.39 0.01 -0.06 -0.04 7.13 7.43 1x5bA13 TRP 123 HH2 0.23 -0.04 -0.07 -0.04 7.19 7.27 1x5bA13 SER 124 H 0.13 0.47 -0.48 -0.55 8.46 8.04 1x5bA13 SER 124 HA 0.14 -0.05 0.28 -0.75 4.49 4.11 1x5bA13 SER 124 HB2 -0.01 0.04 0.14 -0.04 3.95 4.08 1x5bA13 SER 124 HB3 0.00 -0.10 -0.01 -0.04 3.93 3.78 1x5bA13 GLU 125 H -0.00 0.29 -0.09 -0.55 8.60 8.24 1x5bA13 GLU 125 HA -0.03 0.07 0.62 -0.75 4.29 4.20 1x5bA13 GLU 125 HB2 -0.04 0.13 0.18 -0.04 2.09 2.32 1x5bA13 GLU 125 HB3 -0.03 -0.09 -0.01 -0.04 1.99 1.83 1x5bA13 GLU 125 HG2 -0.08 0.03 -0.26 -0.04 2.34 1.99 1x5bA13 GLU 125 HG3 -0.04 -0.08 0.05 -0.04 2.34 2.23 1x5bA13 GLU 126 H -0.09 0.60 0.06 -0.55 8.60 8.61 1x5bA13 GLU 126 HA -0.27 -0.02 0.38 -0.75 4.29 3.63 1x5bA13 GLU 126 HB2 -0.23 0.05 0.10 -0.04 2.09 1.97 1x5bA13 GLU 126 HB3 -0.59 -0.10 0.06 -0.04 1.99 1.32 1x5bA13 GLU 126 HG2 -0.95 -0.02 -0.09 -0.04 2.34 1.23 1x5bA13 GLU 126 HG3 -1.14 -0.03 -0.16 -0.04 2.34 0.97 1x5bA13 PHE 127 H -0.30 0.40 -0.18 -0.55 8.34 7.71 1x5bA13 PHE 127 HA -0.38 0.07 0.87 -0.75 4.62 4.43 1x5bA13 PHE 127 HB2 -1.68 0.13 0.24 -0.04 3.15 1.80 1x5bA13 PHE 127 HB3 -1.93 -0.15 0.18 -0.04 3.06 1.12 1x5bA13 PHE 127 HD2 -0.38 -0.00 0.04 -0.04 7.28 6.90 1x5bA13 PHE 127 HE2 -0.10 -0.00 -0.04 -0.04 7.38 7.19 1x5bA13 PHE 127 HZ -0.01 0.05 -0.11 -0.04 7.32 7.21 1x5bA13 GLN 128 H -0.10 0.43 -0.41 -0.55 8.47 7.84 1x5bA13 GLN 128 HA 0.04 0.17 0.71 -0.75 4.36 4.53 1x5bA13 GLN 128 HB2 0.01 -0.11 0.21 -0.04 2.15 2.22 1x5bA13 GLN 128 HB3 -0.02 0.24 0.22 -0.04 2.02 2.42 1x5bA13 GLN 128 HG2 -0.04 0.23 0.05 -0.04 2.40 2.59 1x5bA13 GLN 128 HG3 -0.01 -0.07 -0.24 -0.04 2.39 2.03 1x5bA13 GLN 128 HE21 -0.04 0.21 0.12 -0.04 6.97 7.23 1x5bA13 GLN 128 HE22 -0.02 -0.11 0.02 -0.04 7.69 7.54 1x5bA13 LYS 129 H -0.02 -0.02 -0.32 -0.55 8.42 7.50 1x5bA13 LYS 129 HA 0.02 0.20 0.77 -0.75 4.32 4.56 1x5bA13 LYS 129 HB2 0.02 -0.11 0.14 -0.04 1.87 1.88 1x5bA13 LYS 129 HB3 0.02 -0.00 0.02 -0.04 1.79 1.79 1x5bA13 LYS 129 HG2 -0.01 0.06 -0.07 -0.04 1.46 1.40 1x5bA13 LYS 129 HG3 -0.03 0.05 0.04 -0.04 1.46 1.49 1x5bA13 LYS 129 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1x5bA13 LYS 129 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 1x5bA13 LYS 129 HE2 -0.02 0.07 0.06 -0.04 2.99 3.06 1x5bA13 LYS 129 HE3 0.01 -0.05 0.06 -0.04 2.99 2.98 1x5bA13 ASP 130 H 0.05 0.02 0.03 -0.55 8.40 7.95 1x5bA13 ASP 130 HA 0.08 0.13 0.44 -0.75 4.63 4.53 1x5bA13 ASP 130 HB2 0.34 0.00 0.11 -0.04 2.71 3.13 1x5bA13 ASP 130 HB3 0.18 -0.07 0.10 -0.04 2.70 2.87 1x5bA13 PRO 131 HA 0.06 0.19 0.43 -0.51 4.44 4.61 1x5bA13 PRO 131 HB2 0.03 0.03 0.01 -0.04 2.28 2.31 1x5bA13 PRO 131 HB3 0.03 0.09 0.14 -0.04 2.02 2.24 1x5bA13 PRO 131 HG2 0.03 -0.01 0.09 -0.04 2.03 2.10 1x5bA13 PRO 131 HG3 0.03 0.08 0.10 -0.04 2.03 2.20 1x5bA13 PRO 131 HD2 0.07 0.02 0.26 -0.04 3.68 3.98 1x5bA13 PRO 131 HD3 0.05 0.26 0.24 -0.04 3.65 4.16 1x5bA13 GLN 132 H 0.08 0.10 -0.19 -0.55 8.47 7.90 1x5bA13 GLN 132 HA -0.01 0.14 0.46 -0.75 4.36 4.19 1x5bA13 GLN 132 HB2 -0.12 0.09 0.03 -0.04 2.15 2.11 1x5bA13 GLN 132 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 1x5bA13 GLN 132 HG2 0.11 -0.07 0.02 -0.04 2.40 2.42 1x5bA13 GLN 132 HG3 -0.04 0.06 -0.12 -0.04 2.39 2.25 1x5bA13 GLN 132 HE21 -0.45 0.05 -0.15 -0.04 6.97 6.38 1x5bA13 GLN 132 HE22 -0.08 -0.09 -0.15 -0.04 7.69 7.33 1x5bA13 PHE 133 H 0.25 0.14 -0.31 -0.55 8.34 7.87 1x5bA13 PHE 133 HA -0.01 0.03 0.44 -0.75 4.62 4.32 1x5bA13 PHE 133 HB2 0.04 0.12 0.11 -0.04 3.15 3.37 1x5bA13 PHE 133 HB3 0.08 0.14 0.08 -0.04 3.06 3.32 1x5bA13 PHE 133 HD2 0.01 -0.05 0.03 -0.04 7.28 7.22 1x5bA13 PHE 133 HE2 -0.57 -0.03 0.02 -0.04 7.38 6.75 1x5bA13 PHE 133 HZ -2.12 0.02 0.04 -0.04 7.32 5.22 1x5bA13 SER 134 H 0.13 0.20 -0.69 -0.55 8.46 7.54 1x5bA13 SER 134 HA 0.10 0.05 0.28 -0.75 4.49 4.16 1x5bA13 SER 134 HB2 0.05 0.19 0.08 -0.04 3.95 4.23 1x5bA13 SER 134 HB3 0.05 -0.07 0.04 -0.04 3.93 3.91 1x5bA13 LEU 135 H 0.04 0.31 -0.77 -0.55 8.37 7.41 1x5bA13 LEU 135 HA 0.03 0.03 0.41 -0.75 4.35 4.07 1x5bA13 LEU 135 HB2 0.00 0.02 0.09 -0.04 1.64 1.71 1x5bA13 LEU 135 HB3 -0.01 0.09 0.12 -0.04 1.64 1.80 1x5bA13 LEU 135 HG 0.03 -0.06 -0.05 -0.04 1.64 1.52 1x5bA13 LEU 135 HD13 0.00 0.04 -0.15 -0.04 0.93 0.78 1x5bA13 LEU 135 HD23 0.07 -0.01 -0.30 -0.04 0.89 0.61 1x5bA13 ILE 136 H 0.10 0.39 -0.02 -0.55 8.25 8.18 1x5bA13 ILE 136 HA 0.15 0.00 0.38 -0.75 4.18 3.97 1x5bA13 ILE 136 HB 0.32 0.12 0.09 -0.04 1.89 2.38 1x5bA13 ILE 136 HG12 0.09 -0.03 0.09 -0.04 1.49 1.59 1x5bA13 ILE 136 HG13 0.37 -0.00 -0.03 -0.04 1.21 1.51 1x5bA13 ILE 136 HG23 0.35 -0.01 -0.14 -0.04 0.93 1.09 1x5bA13 ILE 136 HD13 0.32 0.03 -0.08 -0.04 0.88 1.11 1x5bA13 SER 137 H 0.14 0.38 -0.14 -0.55 8.46 8.29 1x5bA13 SER 137 HA 0.02 0.03 0.32 -0.75 4.49 4.10 1x5bA13 SER 137 HB2 0.06 0.09 0.05 -0.04 3.95 4.12 1x5bA13 SER 137 HB3 0.03 -0.03 0.01 -0.04 3.93 3.90 1x5bA13 ALA 138 H 0.05 0.39 -0.50 -0.55 8.40 7.79 1x5bA13 ALA 138 HA 0.01 0.04 0.52 -0.75 4.34 4.16 1x5bA13 ALA 138 HB3 0.03 0.03 0.10 -0.04 1.41 1.52 1x5bA13 THR 139 H 0.04 0.76 0.07 -0.55 8.28 8.61 1x5bA13 THR 139 HA 0.03 -0.01 0.41 -0.75 4.39 4.07 1x5bA13 THR 139 HB 0.07 0.10 0.14 -0.04 4.32 4.59 1x5bA13 THR 139 HG23 0.05 -0.03 -0.02 -0.04 1.22 1.19 1x5bA13 ILE 140 H -0.02 0.52 -0.43 -0.55 8.25 7.78 1x5bA13 ILE 140 HA -0.13 0.05 0.50 -0.75 4.18 3.85 1x5bA13 ILE 140 HB -0.17 0.14 0.02 -0.04 1.89 1.83 1x5bA13 ILE 140 HG12 -0.33 -0.07 -0.12 -0.04 1.49 0.93 1x5bA13 ILE 140 HG13 -0.06 0.16 -0.06 -0.04 1.21 1.22 1x5bA13 ILE 140 HG23 -0.85 -0.02 -0.10 -0.04 0.93 -0.08 1x5bA13 ILE 140 HD13 -0.10 -0.01 -0.28 -0.04 0.88 0.44 1x5bA13 LYS 141 H -0.03 0.35 -0.20 -0.55 8.42 7.98 1x5bA13 LYS 141 HA -0.02 0.09 0.61 -0.75 4.32 4.25 1x5bA13 LYS 141 HB2 -0.01 -0.05 0.08 -0.04 1.87 1.86 1x5bA13 LYS 141 HB3 -0.02 0.16 0.16 -0.04 1.79 2.05 1x5bA13 LYS 141 HG2 0.00 0.17 0.21 -0.04 1.46 1.81 1x5bA13 LYS 141 HG3 0.01 -0.03 -0.38 -0.04 1.46 1.01 1x5bA13 LYS 141 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.57 1x5bA13 LYS 141 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1x5bA13 LYS 141 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1x5bA13 LYS 141 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 1x5bA13 SER 142 H 0.01 0.61 -0.05 -0.55 8.46 8.48 1x5bA13 SER 142 HA 0.02 0.07 0.46 -0.75 4.49 4.29 1x5bA13 SER 142 HB2 0.02 0.13 0.07 -0.04 3.95 4.13 1x5bA13 SER 142 HB3 0.03 0.01 0.01 -0.04 3.93 3.94 1x5bA13 MET 143 H 0.05 0.31 -0.32 -0.55 8.47 7.96 1x5bA13 MET 143 HA 0.05 0.11 0.56 -0.75 4.52 4.49 1x5bA13 MET 143 HB2 0.10 -0.05 0.02 -0.04 2.15 2.17 1x5bA13 MET 143 HB3 0.08 0.03 0.10 -0.04 2.03 2.19 1x5bA13 MET 143 HG2 0.12 -0.02 0.16 -0.04 2.63 2.85 1x5bA13 MET 143 HG3 0.37 -0.00 -0.07 -0.04 2.56 2.81 1x5bA13 MET 143 HE3 0.17 -0.03 -0.05 -0.04 2.10 2.14 1x5bA13 LYS 144 H 0.11 0.35 -0.23 -0.55 8.42 8.09 1x5bA13 LYS 144 HA 0.15 0.17 0.52 -0.75 4.32 4.41 1x5bA13 LYS 144 HB2 0.06 0.04 0.23 -0.04 1.87 2.16 1x5bA13 LYS 144 HB3 0.09 -0.06 0.03 -0.04 1.79 1.81 1x5bA13 LYS 144 HG2 0.35 0.04 0.07 -0.04 1.46 1.89 1x5bA13 LYS 144 HG3 0.41 -0.04 0.07 -0.04 1.46 1.86 1x5bA13 LYS 144 HD2 -0.31 -0.10 -0.08 -0.04 1.69 1.16 1x5bA13 LYS 144 HD3 -0.05 -0.01 -0.09 -0.04 1.68 1.49 1x5bA13 LYS 144 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.83 1x5bA13 LYS 144 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 1x5bA13 GLU 145 H 0.05 0.29 -0.59 -0.55 8.60 7.80 1x5bA13 GLU 145 HA 0.03 0.06 0.43 -0.75 4.29 4.06 1x5bA13 GLU 145 HB2 0.02 -0.07 0.11 -0.04 2.09 2.10 1x5bA13 GLU 145 HB3 0.02 0.06 0.09 -0.04 1.99 2.12 1x5bA13 GLU 145 HG2 0.02 0.07 0.08 -0.04 2.34 2.48 1x5bA13 GLU 145 HG3 0.02 0.06 -0.29 -0.04 2.34 2.09 1x5bA13 GLU 146 H 0.04 0.40 -0.69 -0.55 8.60 7.80 1x5bA13 GLU 146 HA 0.02 0.10 0.70 -0.75 4.29 4.35 1x5bA13 GLU 146 HB2 0.03 0.10 0.09 -0.04 2.09 2.26 1x5bA13 GLU 146 HB3 0.01 -0.08 0.08 -0.04 1.99 1.97 1x5bA13 GLU 146 HG2 0.03 0.10 0.05 -0.04 2.34 2.48 1x5bA13 GLU 146 HG3 0.03 -0.10 0.10 -0.04 2.34 2.33 1x5bA13 GLY 147 H 0.03 0.12 -0.07 -0.55 8.43 7.97 1x5bA13 GLY 147 HA2 0.01 0.02 0.20 -0.51 4.01 3.73 1x5bA13 GLY 147 HA3 0.00 0.16 0.87 -0.51 4.01 4.53 1x5bA13 ILE 148 H 0.04 0.11 0.21 -0.55 8.25 8.05 1x5bA13 ILE 148 HA -0.06 0.15 0.93 -0.75 4.18 4.44 1x5bA13 ILE 148 HB 0.10 -0.05 -0.20 -0.04 1.89 1.69 1x5bA13 ILE 148 HG12 -0.01 -0.04 -0.10 -0.04 1.49 1.30 1x5bA13 ILE 148 HG13 -0.04 0.08 -0.20 -0.04 1.21 1.01 1x5bA13 ILE 148 HG23 -0.29 -0.00 -0.10 -0.04 0.93 0.49 1x5bA13 ILE 148 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 1x5bA13 THR 149 H -0.14 0.12 0.14 -0.55 8.28 7.86 1x5bA13 THR 149 HA 0.04 0.19 0.79 -0.75 4.39 4.66 1x5bA13 THR 149 HB -0.03 0.02 0.00 -0.04 4.32 4.28 1x5bA13 THR 149 HG23 -0.10 -0.01 -0.05 -0.04 1.22 1.02 1x5bA13 PHE 150 H 0.12 0.22 0.17 -0.55 8.34 8.30 1x5bA13 PHE 150 HA -0.02 0.12 0.73 -0.75 4.62 4.70 1x5bA13 PHE 150 HB2 -0.01 -0.02 -0.05 -0.04 3.15 3.03 1x5bA13 PHE 150 HB3 -0.02 0.08 -0.02 -0.04 3.06 3.06 1x5bA13 PHE 150 HD2 -0.02 -0.01 -0.22 -0.04 7.28 6.98 1x5bA13 PHE 150 HE2 -0.02 -0.03 -0.07 -0.04 7.38 7.22 1x5bA13 PHE 150 HZ -0.01 -0.04 -0.07 -0.04 7.32 7.15 1x5bA13 PRO 151 HA 0.03 0.06 0.42 -0.51 4.44 4.45 1x5bA13 PRO 151 HB2 0.03 0.15 0.06 -0.04 2.28 2.48 1x5bA13 PRO 151 HB3 0.02 -0.03 0.12 -0.04 2.02 2.09 1x5bA13 PRO 151 HG2 0.08 0.06 -0.02 -0.04 2.03 2.10 1x5bA13 PRO 151 HG3 0.05 -0.02 0.08 -0.04 2.03 2.09 1x5bA13 PRO 151 HD2 0.38 0.10 0.11 -0.04 3.68 4.22 1x5bA13 PRO 151 HD3 0.05 0.11 0.12 -0.04 3.65 3.89 1x5bA13 PRO 152 HA 0.02 0.09 0.45 -0.51 4.44 4.49 1x5bA13 PRO 152 HB2 0.01 0.03 -0.02 -0.04 2.28 2.25 1x5bA13 PRO 152 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1x5bA13 PRO 152 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1x5bA13 PRO 152 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 1x5bA13 PRO 152 HD2 0.02 0.06 0.22 -0.04 3.68 3.93 1x5bA13 PRO 152 HD3 0.02 0.14 0.19 -0.04 3.65 3.96 1x5bA13 ALA 153 H 0.01 0.27 0.22 -0.55 8.40 8.34 1x5bA13 ALA 153 HA -0.01 0.07 0.39 -0.75 4.34 4.04 1x5bA13 ALA 153 HB3 -0.01 0.04 -0.13 -0.04 1.41 1.26 1x5bA13 GLY 154 H -0.02 0.16 0.05 -0.55 8.43 8.08 1x5bA13 GLY 154 HA2 -0.01 0.20 0.96 -0.51 4.01 4.65 1x5bA13 GLY 154 HA3 -0.02 0.01 0.33 -0.51 4.01 3.82 1x5bA13 SER 155 H -0.01 0.24 0.06 -0.55 8.46 8.20 1x5bA13 SER 155 HA -0.01 0.19 0.87 -0.75 4.49 4.79 1x5bA13 SER 155 HB2 -0.02 -0.04 -0.15 -0.04 3.95 3.71 1x5bA13 SER 155 HB3 -0.01 0.10 -0.03 -0.04 3.93 3.95 1x5bA13 GLN 156 H -0.01 0.12 0.11 -0.55 8.47 8.15 1x5bA13 GLN 156 HA -0.00 0.04 0.33 -0.75 4.36 3.97 1x5bA13 GLN 156 HB2 -0.00 0.08 0.16 -0.04 2.15 2.35 1x5bA13 GLN 156 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.95 1x5bA13 GLN 156 HG2 0.00 0.04 0.04 -0.04 2.40 2.44 1x5bA13 GLN 156 HG3 -0.00 -0.16 0.10 -0.04 2.39 2.29 1x5bA13 GLN 156 HE21 0.01 0.02 0.05 -0.04 6.97 7.00 1x5bA13 GLN 156 HE22 0.00 0.04 0.04 -0.04 7.69 7.74 1x5bA13 THR 157 H -0.00 0.12 0.09 -0.55 8.28 7.94 1x5bA13 THR 157 HA -0.00 0.24 0.86 -0.75 4.39 4.74 1x5bA13 THR 157 HB -0.00 -0.02 0.17 -0.04 4.32 4.43 1x5bA13 THR 157 HG23 -0.00 0.00 0.08 -0.04 1.22 1.26 1x5bA13 SER 158 H 0.00 0.05 -0.22 -0.55 8.46 7.74 1x5bA13 SER 158 HA 0.00 0.21 0.90 -0.75 4.49 4.85 1x5bA13 SER 158 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 1x5bA13 SER 158 HB3 0.00 0.09 -0.10 -0.04 3.93 3.89 1x5bA13 GLY 159 H 0.00 -0.00 0.05 -0.55 8.43 7.93 1x5bA13 GLY 159 HA2 0.00 0.02 0.24 -0.51 4.01 3.75 1x5bA13 GLY 159 HA3 0.00 0.25 0.78 -0.51 4.01 4.54 1x5bA13 PRO 160 HA 0.00 0.05 0.42 -0.51 4.44 4.40 1x5bA13 PRO 160 HB2 0.00 0.01 0.14 -0.04 2.28 2.39 1x5bA13 PRO 160 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1x5bA13 PRO 160 HG2 0.00 0.04 0.14 -0.04 2.03 2.17 1x5bA13 PRO 160 HG3 0.00 0.03 0.09 -0.04 2.03 2.12 1x5bA13 PRO 160 HD2 0.00 0.18 0.20 -0.04 3.68 4.02 1x5bA13 PRO 160 HD3 0.00 0.10 0.15 -0.04 3.65 3.86 1x5bA13 SER 161 H 0.00 0.42 0.29 -0.55 8.46 8.63 1x5bA13 SER 161 HA 0.00 0.01 0.44 -0.75 4.49 4.19 1x5bA13 SER 161 HB2 0.00 -0.09 0.06 -0.04 3.95 3.88 1x5bA13 SER 161 HB3 0.00 0.14 -0.40 -0.04 3.93 3.63 1x5bA13 SER 162 H 0.00 0.08 0.10 -0.55 8.46 8.10 1x5bA13 SER 162 HA 0.01 0.02 0.35 -0.75 4.49 4.11 1x5bA13 SER 162 HB2 0.00 0.01 0.13 -0.04 3.95 4.05 1x5bA13 SER 162 HB3 0.00 0.01 0.05 -0.04 3.93 3.96 1x5bA13 GLY 163 H 0.01 0.09 0.10 -0.55 8.43 8.08 1x5bA13 GLY 163 HA2 0.01 0.16 0.45 -0.51 4.01 4.12 1x5bA13 GLY 163 HA3 0.01 0.11 0.19 -0.51 4.01 3.81