============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 20 1.000 3.695 -3.526 5.037 -99.200 -91.000 HIS 27 0.900 2.009 -16.519 1.631 -99.200 -91.000 TRP 39 1.040 -9.010 -0.528 7.139 -99.200 -91.000 TRP6 39 1.020 -6.724 -0.991 7.496 -99.200 -91.000 TYR 44 0.840 -13.654 4.248 7.474 -99.200 -91.000 HIS 45 0.900 -7.627 10.650 4.367 -99.200 -91.000 PHE 67 1.000 4.977 3.763 -0.010 -99.200 -91.000 PHE 80 1.000 1.236 5.951 -4.945 -99.200 -91.000 PHE 97 1.000 -1.598 3.414 -0.911 -99.200 -91.000 HIS 99 0.900 -13.003 4.737 -4.546 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crqA15 GLY 1 HA2 0.00 -0.07 0.23 -0.51 4.01 3.65 2crqA15 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 2crqA15 SER 2 H 0.00 0.21 0.15 -0.55 8.46 8.27 2crqA15 SER 2 HA 0.00 0.10 0.57 -0.75 4.49 4.41 2crqA15 SER 2 HB2 0.00 0.11 -0.30 -0.04 3.95 3.72 2crqA15 SER 2 HB3 0.00 -0.04 -0.09 -0.04 3.93 3.76 2crqA15 SER 3 H 0.00 0.26 0.19 -0.55 8.46 8.36 2crqA15 SER 3 HA 0.00 0.16 0.81 -0.75 4.49 4.70 2crqA15 SER 3 HB2 0.00 0.05 -0.13 -0.04 3.95 3.83 2crqA15 SER 3 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 2crqA15 GLY 4 H 0.00 0.23 0.15 -0.55 8.43 8.27 2crqA15 GLY 4 HA2 0.00 0.14 0.82 -0.51 4.01 4.47 2crqA15 GLY 4 HA3 0.00 0.05 0.28 -0.51 4.01 3.83 2crqA15 SER 5 H 0.00 0.24 0.16 -0.55 8.46 8.32 2crqA15 SER 5 HA 0.00 0.18 0.93 -0.75 4.49 4.84 2crqA15 SER 5 HB2 0.00 0.04 -0.02 -0.04 3.95 3.93 2crqA15 SER 5 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 2crqA15 SER 6 H 0.00 0.05 0.13 -0.55 8.46 8.10 2crqA15 SER 6 HA 0.00 0.22 0.80 -0.75 4.49 4.76 2crqA15 SER 6 HB2 0.00 -0.12 0.17 -0.04 3.95 3.96 2crqA15 SER 6 HB3 -0.00 0.07 -0.04 -0.04 3.93 3.92 2crqA15 GLY 7 H 0.00 -0.03 0.12 -0.55 8.43 7.98 2crqA15 GLY 7 HA2 0.00 -0.01 0.40 -0.51 4.01 3.90 2crqA15 GLY 7 HA3 0.01 0.09 0.46 -0.51 4.01 4.05 2crqA15 PRO 8 HA 0.00 0.12 0.37 -0.51 4.44 4.43 2crqA15 PRO 8 HB2 0.00 0.06 0.06 -0.04 2.28 2.36 2crqA15 PRO 8 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2crqA15 PRO 8 HG2 0.00 0.05 -0.03 -0.04 2.03 2.01 2crqA15 PRO 8 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 2crqA15 PRO 8 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 2crqA15 PRO 8 HD3 0.00 0.01 0.16 -0.04 3.65 3.78 2crqA15 LYS 9 H 0.01 0.23 0.20 -0.55 8.42 8.30 2crqA15 LYS 9 HA 0.02 0.11 0.65 -0.75 4.32 4.35 2crqA15 LYS 9 HB2 0.03 0.13 -0.21 -0.04 1.87 1.77 2crqA15 LYS 9 HB3 0.03 -0.00 -0.02 -0.04 1.79 1.76 2crqA15 LYS 9 HG2 0.06 -0.01 -0.11 -0.04 1.46 1.36 2crqA15 LYS 9 HG3 0.03 -0.03 0.12 -0.04 1.46 1.54 2crqA15 LYS 9 HD2 0.03 0.05 -0.02 -0.04 1.69 1.71 2crqA15 LYS 9 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.65 2crqA15 LYS 9 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 2crqA15 LYS 9 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.96 2crqA15 THR 10 H 0.03 0.26 0.17 -0.55 8.28 8.19 2crqA15 THR 10 HA 0.04 0.11 0.50 -0.75 4.39 4.29 2crqA15 THR 10 HB 0.01 0.16 0.03 -0.04 4.32 4.48 2crqA15 THR 10 HG23 0.01 -0.04 -0.17 -0.04 1.22 0.99 2crqA15 GLY 11 H 0.05 0.27 0.19 -0.55 8.43 8.39 2crqA15 GLY 11 HA2 0.03 0.07 0.58 -0.51 4.01 4.18 2crqA15 GLY 11 HA3 0.04 0.05 0.34 -0.51 4.01 3.93 2crqA15 PRO 12 HA 0.02 0.05 0.42 -0.51 4.44 4.42 2crqA15 PRO 12 HB2 0.00 -0.01 0.17 -0.04 2.28 2.40 2crqA15 PRO 12 HB3 0.01 -0.01 0.15 -0.04 2.02 2.13 2crqA15 PRO 12 HG2 0.00 0.13 0.01 -0.04 2.03 2.14 2crqA15 PRO 12 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 2crqA15 PRO 12 HD2 0.02 0.12 0.19 -0.04 3.68 3.97 2crqA15 PRO 12 HD3 0.01 0.10 0.19 -0.04 3.65 3.92 2crqA15 THR 13 H 0.01 0.02 0.15 -0.55 8.28 7.91 2crqA15 THR 13 HA 0.03 0.04 0.37 -0.75 4.39 4.08 2crqA15 THR 13 HB -0.00 -0.01 0.15 -0.04 4.32 4.42 2crqA15 THR 13 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 2crqA15 MET 14 H 0.04 0.14 0.12 -0.55 8.47 8.23 2crqA15 MET 14 HA -0.10 0.06 0.68 -0.75 4.52 4.41 2crqA15 MET 14 HB2 0.16 0.04 0.05 -0.04 2.15 2.35 2crqA15 MET 14 HB3 -0.41 -0.03 -0.00 -0.04 2.03 1.55 2crqA15 MET 14 HG2 -0.02 0.33 -0.26 -0.04 2.63 2.63 2crqA15 MET 14 HG3 0.00 -0.04 -0.09 -0.04 2.56 2.39 2crqA15 MET 14 HE3 -0.32 -0.01 -0.05 -0.04 2.10 1.68 2crqA15 THR 15 H -0.14 0.21 0.07 -0.55 8.28 7.87 2crqA15 THR 15 HA -0.08 0.21 0.96 -0.75 4.39 4.72 2crqA15 THR 15 HB -0.07 -0.07 0.08 -0.04 4.32 4.21 2crqA15 THR 15 HG23 -0.04 0.08 -0.04 -0.04 1.22 1.18 2crqA15 LYS 16 H -0.33 0.36 0.15 -0.55 8.42 8.05 2crqA15 LYS 16 HA -0.52 0.11 0.71 -0.75 4.32 3.87 2crqA15 LYS 16 HB2 -1.15 0.02 0.01 -0.04 1.87 0.70 2crqA15 LYS 16 HB3 -2.10 0.00 0.09 -0.04 1.79 -0.26 2crqA15 LYS 16 HG2 -0.92 -0.05 -0.12 -0.04 1.46 0.33 2crqA15 LYS 16 HG3 -2.84 0.04 -0.04 -0.04 1.46 -1.42 2crqA15 LYS 16 HD2 -1.08 0.01 -0.00 -0.04 1.69 0.58 2crqA15 LYS 16 HD3 -0.67 -0.00 -0.02 -0.04 1.68 0.95 2crqA15 LYS 16 HE2 -0.44 -0.02 -0.11 -0.04 2.99 2.37 2crqA15 LYS 16 HE3 -0.54 0.04 -0.07 -0.04 2.99 2.37 2crqA15 GLU 17 H -0.36 0.21 0.23 -0.55 8.60 8.13 2crqA15 GLU 17 HA -0.05 0.18 0.94 -0.75 4.29 4.61 2crqA15 GLU 17 HB2 -0.06 -0.02 0.04 -0.04 2.09 2.00 2crqA15 GLU 17 HB3 -0.00 -0.02 0.00 -0.04 1.99 1.93 2crqA15 GLU 17 HG2 -0.03 -0.04 -0.05 -0.04 2.34 2.18 2crqA15 GLU 17 HG3 -0.04 0.08 -0.00 -0.04 2.34 2.34 2crqA15 LEU 18 H 0.08 0.64 0.26 -0.55 8.37 8.80 2crqA15 LEU 18 HA 0.20 0.06 0.66 -0.75 4.35 4.51 2crqA15 LEU 18 HB2 0.36 0.04 -0.39 -0.04 1.64 1.62 2crqA15 LEU 18 HB3 0.28 -0.05 0.01 -0.04 1.64 1.83 2crqA15 LEU 18 HG 0.40 -0.06 -0.05 -0.04 1.64 1.89 2crqA15 LEU 18 HD13 0.33 0.03 0.02 -0.04 0.93 1.26 2crqA15 LEU 18 HD23 0.29 -0.01 -0.11 -0.04 0.89 1.02 2crqA15 VAL 19 H 0.18 0.23 0.10 -0.55 8.24 8.20 2crqA15 VAL 19 HA -0.12 0.28 0.96 -0.75 4.13 4.50 2crqA15 VAL 19 HB 0.02 0.02 -0.09 -0.04 2.12 2.03 2crqA15 VAL 19 HG13 0.05 -0.01 0.03 -0.04 0.97 1.00 2crqA15 VAL 19 HG23 -0.03 0.05 -0.13 -0.04 0.95 0.80 2crqA15 PHE 20 H -0.64 0.36 0.27 -0.55 8.34 7.77 2crqA15 PHE 20 HA 0.02 0.21 0.84 -0.75 4.62 4.94 2crqA15 PHE 20 HB2 0.01 -0.07 0.14 -0.04 3.15 3.19 2crqA15 PHE 20 HB3 0.02 0.08 -0.03 -0.04 3.06 3.08 2crqA15 PHE 20 HD2 0.01 0.03 -0.28 -0.04 7.28 7.00 2crqA15 PHE 20 HE2 -0.01 0.01 -0.15 -0.04 7.38 7.20 2crqA15 PHE 20 HZ -0.03 0.04 -0.14 -0.04 7.32 7.14 2crqA15 SER 21 H 0.23 0.18 0.15 -0.55 8.46 8.47 2crqA15 SER 21 HA 0.02 0.25 0.91 -0.75 4.49 4.92 2crqA15 SER 21 HB2 0.07 0.06 0.07 -0.04 3.95 4.11 2crqA15 SER 21 HB3 0.07 -0.03 -0.00 -0.04 3.93 3.93 2crqA15 SER 22 H -0.00 0.46 0.24 -0.55 8.46 8.61 2crqA15 SER 22 HA 0.05 0.08 0.34 -0.75 4.49 4.21 2crqA15 SER 22 HB2 -0.04 0.05 0.10 -0.04 3.95 4.02 2crqA15 SER 22 HB3 -0.00 -0.00 0.09 -0.04 3.93 3.97 2crqA15 ASN 23 H 0.05 0.00 -0.82 -0.55 8.53 7.22 2crqA15 ASN 23 HA 0.03 0.12 0.53 -0.75 4.76 4.69 2crqA15 ASN 23 HB2 0.02 -0.05 0.01 -0.04 2.88 2.83 2crqA15 ASN 23 HB3 0.03 0.02 0.02 -0.04 2.79 2.83 2crqA15 ASN 23 HD21 0.02 -0.00 0.04 -0.04 7.03 7.04 2crqA15 ASN 23 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 2crqA15 ILE 24 H 0.09 0.24 -0.77 -0.55 8.25 7.26 2crqA15 ILE 24 HA 0.03 0.09 0.54 -0.75 4.18 4.08 2crqA15 ILE 24 HB 0.07 -0.01 0.07 -0.04 1.89 1.99 2crqA15 ILE 24 HG12 -0.09 0.03 -0.30 -0.04 1.49 1.09 2crqA15 ILE 24 HG13 -0.08 -0.02 -0.03 -0.04 1.21 1.05 2crqA15 ILE 24 HG23 0.13 0.00 0.01 -0.04 0.93 1.04 2crqA15 ILE 24 HD13 -0.48 0.01 -0.23 -0.04 0.88 0.14 2crqA15 GLY 25 H 0.04 0.16 -0.04 -0.55 8.43 8.04 2crqA15 GLY 25 HA2 0.02 0.07 0.32 -0.51 4.01 3.91 2crqA15 GLY 25 HA3 0.02 0.19 0.69 -0.51 4.01 4.40 2crqA15 GLN 26 H 0.02 0.19 0.16 -0.55 8.47 8.30 2crqA15 GLN 26 HA -0.00 0.15 0.49 -0.75 4.36 4.24 2crqA15 GLN 26 HB2 0.01 0.03 0.12 -0.04 2.15 2.27 2crqA15 GLN 26 HB3 0.03 -0.01 0.12 -0.04 2.02 2.11 2crqA15 GLN 26 HG2 0.01 0.05 -0.02 -0.04 2.40 2.39 2crqA15 GLN 26 HG3 -0.01 0.01 -0.12 -0.04 2.39 2.23 2crqA15 GLN 26 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 2crqA15 GLN 26 HE22 0.01 0.03 -0.01 -0.04 7.69 7.69 2crqA15 HIS 27 H 0.10 0.08 0.03 -0.55 8.41 8.08 2crqA15 HIS 27 HA -0.03 0.12 0.36 -0.75 4.63 4.32 2crqA15 HIS 27 HB2 -0.02 0.02 0.11 -0.04 3.26 3.33 2crqA15 HIS 27 HB3 -0.03 -0.02 0.08 -0.04 3.20 3.19 2crqA15 HIS 27 HD2 -0.02 0.01 0.02 -0.04 6.97 6.93 2crqA15 HIS 27 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.65 2crqA15 ASP 28 H 0.07 0.04 -0.48 -0.55 8.40 7.48 2crqA15 ASP 28 HA -0.02 0.13 0.56 -0.75 4.63 4.55 2crqA15 ASP 28 HB2 -0.02 0.20 -0.07 -0.04 2.71 2.78 2crqA15 ASP 28 HB3 -0.06 -0.04 -0.03 -0.04 2.70 2.53 2crqA15 LEU 29 H -0.06 0.55 -0.20 -0.55 8.37 8.11 2crqA15 LEU 29 HA -0.27 -0.04 0.31 -0.75 4.35 3.60 2crqA15 LEU 29 HB2 -0.05 -0.02 0.07 -0.04 1.64 1.60 2crqA15 LEU 29 HB3 -0.04 0.02 0.15 -0.04 1.64 1.73 2crqA15 LEU 29 HG -0.04 0.04 -0.27 -0.04 1.64 1.32 2crqA15 LEU 29 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 2crqA15 LEU 29 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.77 2crqA15 ASP 30 H -0.10 0.48 -0.55 -0.55 8.40 7.68 2crqA15 ASP 30 HA -0.09 0.03 0.31 -0.75 4.63 4.12 2crqA15 ASP 30 HB2 -0.11 0.12 0.08 -0.04 2.71 2.75 2crqA15 ASP 30 HB3 -0.18 0.09 0.01 -0.04 2.70 2.58 2crqA15 THR 31 H -0.16 0.41 -0.31 -0.55 8.28 7.67 2crqA15 THR 31 HA -0.14 0.06 0.46 -0.75 4.39 4.01 2crqA15 THR 31 HB -0.15 0.07 0.14 -0.04 4.32 4.34 2crqA15 THR 31 HG23 -0.12 -0.02 -0.01 -0.04 1.22 1.02 2crqA15 LYS 32 H -0.21 0.30 -0.10 -0.55 8.42 7.86 2crqA15 LYS 32 HA -0.18 -0.00 0.34 -0.75 4.32 3.72 2crqA15 LYS 32 HB2 -0.28 0.15 0.07 -0.04 1.87 1.77 2crqA15 LYS 32 HB3 -0.23 -0.04 -0.03 -0.04 1.79 1.46 2crqA15 LYS 32 HG2 -0.36 0.06 0.03 -0.04 1.46 1.15 2crqA15 LYS 32 HG3 -0.96 -0.05 -0.05 -0.04 1.46 0.36 2crqA15 LYS 32 HD2 -0.71 -0.04 -0.07 -0.04 1.69 0.83 2crqA15 LYS 32 HD3 -0.21 0.01 -0.02 -0.04 1.68 1.42 2crqA15 LYS 32 HE2 -0.43 -0.02 -0.07 -0.04 2.99 2.43 2crqA15 LYS 32 HE3 -0.18 -0.01 -0.05 -0.04 2.99 2.71 2crqA15 SER 33 H -0.14 0.57 -0.34 -0.55 8.46 8.00 2crqA15 SER 33 HA -0.13 -0.02 0.32 -0.75 4.49 3.91 2crqA15 SER 33 HB2 -0.10 0.19 0.06 -0.04 3.95 4.06 2crqA15 SER 33 HB3 -0.09 0.01 0.10 -0.04 3.93 3.92 2crqA15 LYS 34 H -0.16 0.42 -0.44 -0.55 8.42 7.68 2crqA15 LYS 34 HA -0.16 0.06 0.54 -0.75 4.32 4.01 2crqA15 LYS 34 HB2 -0.17 0.20 0.26 -0.04 1.87 2.11 2crqA15 LYS 34 HB3 -0.16 -0.05 0.03 -0.04 1.79 1.56 2crqA15 LYS 34 HG2 -0.11 -0.03 0.04 -0.04 1.46 1.32 2crqA15 LYS 34 HG3 -0.12 0.19 0.11 -0.04 1.46 1.60 2crqA15 LYS 34 HD2 -0.12 -0.03 0.06 -0.04 1.69 1.56 2crqA15 LYS 34 HD3 -0.10 -0.03 0.02 -0.04 1.68 1.52 2crqA15 LYS 34 HE2 -0.09 0.01 -0.02 -0.04 2.99 2.85 2crqA15 LYS 34 HE3 -0.11 0.01 -0.13 -0.04 2.99 2.72 2crqA15 GLN 35 H -0.29 0.46 0.06 -0.55 8.47 8.15 2crqA15 GLN 35 HA -0.72 0.02 0.34 -0.75 4.36 3.24 2crqA15 GLN 35 HB2 -0.34 0.01 0.11 -0.04 2.15 1.89 2crqA15 GLN 35 HB3 -0.52 0.06 -0.01 -0.04 2.02 1.51 2crqA15 GLN 35 HG2 -0.25 -0.01 0.00 -0.04 2.40 2.11 2crqA15 GLN 35 HG3 -1.60 -0.01 0.08 -0.04 2.39 0.83 2crqA15 GLN 35 HE21 0.04 0.01 0.01 -0.04 6.97 6.98 2crqA15 GLN 35 HE22 -0.05 -0.00 0.00 -0.04 7.69 7.59 2crqA15 ILE 36 H -0.32 0.31 -0.73 -0.55 8.25 6.97 2crqA15 ILE 36 HA 0.12 0.06 0.52 -0.75 4.18 4.13 2crqA15 ILE 36 HB -0.18 0.13 0.03 -0.04 1.89 1.83 2crqA15 ILE 36 HG12 0.17 -0.06 -0.14 -0.04 1.49 1.41 2crqA15 ILE 36 HG13 -0.06 0.18 -0.06 -0.04 1.21 1.23 2crqA15 ILE 36 HG23 -0.19 -0.03 -0.15 -0.04 0.93 0.52 2crqA15 ILE 36 HD13 -0.08 -0.04 -0.20 -0.04 0.88 0.52 2crqA15 GLN 37 H -0.18 0.49 -0.02 -0.55 8.47 8.22 2crqA15 GLN 37 HA -0.05 0.00 0.36 -0.75 4.36 3.92 2crqA15 GLN 37 HB2 -0.10 0.16 0.17 -0.04 2.15 2.34 2crqA15 GLN 37 HB3 -0.11 0.01 0.15 -0.04 2.02 2.02 2crqA15 GLN 37 HG2 -0.04 -0.04 -0.07 -0.04 2.40 2.22 2crqA15 GLN 37 HG3 -0.05 -0.04 -0.02 -0.04 2.39 2.24 2crqA15 GLN 37 HE21 -0.04 -0.05 0.03 -0.04 6.97 6.87 2crqA15 GLN 37 HE22 -0.03 -0.01 0.03 -0.04 7.69 7.63 2crqA15 GLN 38 H -0.23 0.67 -0.15 -0.55 8.47 8.22 2crqA15 GLN 38 HA -0.05 0.03 0.34 -0.75 4.36 3.92 2crqA15 GLN 38 HB2 -0.14 -0.02 -0.04 -0.04 2.15 1.91 2crqA15 GLN 38 HB3 -0.20 -0.01 0.03 -0.04 2.02 1.80 2crqA15 GLN 38 HG2 -0.68 0.08 -0.02 -0.04 2.40 1.73 2crqA15 GLN 38 HG3 -0.90 0.02 -0.03 -0.04 2.39 1.43 2crqA15 GLN 38 HE21 -0.28 -0.06 -0.01 -0.04 6.97 6.59 2crqA15 GLN 38 HE22 -0.67 0.03 -0.01 -0.04 7.69 7.00 2crqA15 TRP 39 H -0.21 0.27 -0.36 -0.55 7.97 7.13 2crqA15 TRP 39 HA 0.20 0.01 0.34 -0.75 4.62 4.41 2crqA15 TRP 39 HB2 0.06 0.12 0.13 -0.04 3.23 3.50 2crqA15 TRP 39 HB3 0.14 -0.02 -0.08 -0.04 3.23 3.23 2crqA15 TRP 39 HD1 0.04 -0.01 -0.05 -0.04 7.22 7.16 2crqA15 TRP 39 HE1 -0.03 -0.05 -0.01 -0.04 10.20 10.07 2crqA15 TRP 39 HE3 0.01 -0.05 -0.03 -0.04 7.59 7.48 2crqA15 TRP 39 HZ2 -0.01 -0.05 0.01 -0.04 7.44 7.35 2crqA15 TRP 39 HZ3 0.02 -0.07 -0.25 -0.04 7.13 6.78 2crqA15 TRP 39 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.12 2crqA15 ILE 40 H 0.24 0.54 -0.12 -0.55 8.25 8.36 2crqA15 ILE 40 HA 0.16 0.00 0.32 -0.75 4.18 3.91 2crqA15 ILE 40 HB 0.08 0.13 0.08 -0.04 1.89 2.13 2crqA15 ILE 40 HG12 0.17 0.16 0.05 -0.04 1.49 1.82 2crqA15 ILE 40 HG13 0.07 -0.09 -0.14 -0.04 1.21 1.01 2crqA15 ILE 40 HG23 0.08 -0.04 -0.21 -0.04 0.93 0.73 2crqA15 ILE 40 HD13 0.16 -0.04 -0.25 -0.04 0.88 0.70 2crqA15 GLU 41 H 0.11 0.50 -0.34 -0.55 8.60 8.32 2crqA15 GLU 41 HA 0.17 0.00 0.38 -0.75 4.29 4.08 2crqA15 GLU 41 HB2 0.07 0.30 0.16 -0.04 2.09 2.58 2crqA15 GLU 41 HB3 0.05 -0.08 0.02 -0.04 1.99 1.94 2crqA15 GLU 41 HG2 0.07 -0.06 0.05 -0.04 2.34 2.35 2crqA15 GLU 41 HG3 0.04 0.30 0.08 -0.04 2.34 2.72 2crqA15 LYS 42 H 0.11 0.42 -0.32 -0.55 8.42 8.08 2crqA15 LYS 42 HA -0.12 0.08 0.64 -0.75 4.32 4.16 2crqA15 LYS 42 HB2 0.13 0.08 0.13 -0.04 1.87 2.18 2crqA15 LYS 42 HB3 -0.52 -0.05 0.17 -0.04 1.79 1.35 2crqA15 LYS 42 HG2 -0.00 -0.02 0.00 -0.04 1.46 1.40 2crqA15 LYS 42 HG3 0.07 -0.00 -0.05 -0.04 1.46 1.43 2crqA15 LYS 42 HD2 0.16 -0.03 -0.03 -0.04 1.69 1.75 2crqA15 LYS 42 HD3 0.41 0.00 -0.01 -0.04 1.68 2.04 2crqA15 LYS 42 HE2 0.27 0.01 -0.01 -0.04 2.99 3.22 2crqA15 LYS 42 HE3 0.11 -0.00 -0.02 -0.04 2.99 3.03 2crqA15 LYS 43 H -0.05 0.52 -0.64 -0.55 8.42 7.69 2crqA15 LYS 43 HA -0.03 -0.00 0.36 -0.75 4.32 3.89 2crqA15 LYS 43 HB2 -0.17 0.01 -0.23 -0.04 1.87 1.43 2crqA15 LYS 43 HB3 -0.10 -0.09 0.26 -0.04 1.79 1.81 2crqA15 LYS 43 HG2 -0.08 -0.08 0.05 -0.04 1.46 1.30 2crqA15 LYS 43 HG3 -0.06 -0.03 0.10 -0.04 1.46 1.44 2crqA15 LYS 43 HD2 -0.23 0.01 0.05 -0.04 1.69 1.49 2crqA15 LYS 43 HD3 -0.13 0.18 0.07 -0.04 1.68 1.77 2crqA15 LYS 43 HE2 -0.11 -0.08 0.01 -0.04 2.99 2.77 2crqA15 LYS 43 HE3 -0.15 -0.00 0.04 -0.04 2.99 2.83 2crqA15 TYR 44 H 0.09 0.28 -0.33 -0.55 8.29 7.78 2crqA15 TYR 44 HA 0.03 0.17 0.94 -0.75 4.56 4.94 2crqA15 TYR 44 HB2 0.15 0.09 -0.12 -0.04 3.06 3.14 2crqA15 TYR 44 HB3 -0.03 -0.12 -0.14 -0.04 2.98 2.65 2crqA15 TYR 44 HD2 0.10 0.02 0.08 -0.04 7.15 7.31 2crqA15 TYR 44 HE2 0.05 -0.05 0.00 -0.04 6.85 6.81 2crqA15 HIS 45 H 0.27 0.23 0.20 -0.55 8.41 8.56 2crqA15 HIS 45 HA 0.10 0.13 0.50 -0.75 4.63 4.60 2crqA15 HIS 45 HB2 0.04 0.02 0.24 -0.04 3.26 3.53 2crqA15 HIS 45 HB3 0.03 -0.04 -0.01 -0.04 3.20 3.13 2crqA15 HIS 45 HD2 0.05 0.07 0.07 -0.04 6.97 7.11 2crqA15 HIS 45 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.65 2crqA15 VAL 46 H 0.17 0.31 0.33 -0.55 8.24 8.49 2crqA15 VAL 46 HA 0.00 0.23 0.91 -0.75 4.13 4.52 2crqA15 VAL 46 HB 0.24 -0.09 0.18 -0.04 2.12 2.41 2crqA15 VAL 46 HG13 0.28 -0.02 -0.27 -0.04 0.97 0.92 2crqA15 VAL 46 HG23 0.32 0.11 -0.07 -0.04 0.95 1.26 2crqA15 GLN 47 H 0.02 0.56 0.18 -0.55 8.47 8.69 2crqA15 GLN 47 HA 0.13 0.09 0.79 -0.75 4.36 4.61 2crqA15 GLN 47 HB2 0.04 -0.01 0.00 -0.04 2.15 2.15 2crqA15 GLN 47 HB3 0.02 0.07 0.22 -0.04 2.02 2.29 2crqA15 GLN 47 HG2 0.05 -0.07 -0.25 -0.04 2.40 2.09 2crqA15 GLN 47 HG3 0.06 0.02 -0.16 -0.04 2.39 2.27 2crqA15 GLN 47 HE21 0.02 0.01 -0.07 -0.04 6.97 6.88 2crqA15 GLN 47 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.57 2crqA15 VAL 48 H 0.21 0.65 0.38 -0.55 8.24 8.93 2crqA15 VAL 48 HA 0.15 0.37 1.01 -0.75 4.13 4.92 2crqA15 VAL 48 HB 0.50 0.04 0.15 -0.04 2.12 2.76 2crqA15 VAL 48 HG13 0.18 -0.02 -0.11 -0.04 0.97 0.98 2crqA15 VAL 48 HG23 0.22 -0.03 -0.17 -0.04 0.95 0.93 2crqA15 THR 49 H 0.01 0.54 0.45 -0.55 8.28 8.73 2crqA15 THR 49 HA 0.12 0.33 1.11 -0.75 4.39 5.19 2crqA15 THR 49 HB -0.00 -0.09 0.06 -0.04 4.32 4.25 2crqA15 THR 49 HG23 0.02 0.04 -0.14 -0.04 1.22 1.11 2crqA15 ILE 50 H 0.04 0.75 0.32 -0.55 8.25 8.81 2crqA15 ILE 50 HA -0.31 0.21 1.03 -0.75 4.18 4.36 2crqA15 ILE 50 HB -0.10 -0.12 0.16 -0.04 1.89 1.78 2crqA15 ILE 50 HG12 -0.16 0.04 -0.10 -0.04 1.49 1.23 2crqA15 ILE 50 HG13 -0.72 0.08 -0.04 -0.04 1.21 0.49 2crqA15 ILE 50 HG23 -0.20 0.01 -0.03 -0.04 0.93 0.68 2crqA15 ILE 50 HD13 -0.55 0.02 -0.22 -0.04 0.88 0.08 2crqA15 LYS 51 H -0.12 0.59 0.34 -0.55 8.42 8.67 2crqA15 LYS 51 HA -0.02 0.12 0.79 -0.75 4.32 4.46 2crqA15 LYS 51 HB2 -0.01 -0.09 0.02 -0.04 1.87 1.75 2crqA15 LYS 51 HB3 -0.00 0.09 -0.01 -0.04 1.79 1.83 2crqA15 LYS 51 HG2 -0.04 -0.01 -0.18 -0.04 1.46 1.19 2crqA15 LYS 51 HG3 0.00 -0.00 -0.15 -0.04 1.46 1.27 2crqA15 LYS 51 HD2 0.00 0.04 -0.04 -0.04 1.69 1.65 2crqA15 LYS 51 HD3 -0.00 -0.01 -0.15 -0.04 1.68 1.47 2crqA15 LYS 51 HE2 0.01 -0.00 -0.09 -0.04 2.99 2.87 2crqA15 LYS 51 HE3 0.01 0.01 -0.12 -0.04 2.99 2.84 2crqA15 ARG 52 H -0.00 0.31 0.30 -0.55 8.46 8.52 2crqA15 ARG 52 HA -0.01 -0.00 0.76 -0.75 4.34 4.33 2crqA15 ARG 52 HB2 0.00 0.25 0.21 -0.04 1.90 2.33 2crqA15 ARG 52 HB3 0.00 0.01 0.11 -0.04 1.80 1.89 2crqA15 ARG 52 HG2 0.01 0.02 -0.03 -0.04 1.67 1.62 2crqA15 ARG 52 HG3 -0.00 -0.10 -0.02 -0.04 1.67 1.50 2crqA15 ARG 52 HD2 -0.01 -0.07 -0.26 -0.04 3.22 2.83 2crqA15 ARG 52 HD3 0.00 0.35 0.24 -0.04 3.22 3.77 2crqA15 ARG 53 H 0.00 0.03 0.14 -0.55 8.46 8.08 2crqA15 ARG 53 HA 0.01 0.20 0.60 -0.75 4.34 4.39 2crqA15 ARG 53 HB2 0.01 -0.16 0.11 -0.04 1.90 1.82 2crqA15 ARG 53 HB3 0.01 0.06 0.06 -0.04 1.80 1.89 2crqA15 ARG 53 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.56 2crqA15 ARG 53 HG3 0.01 0.06 -0.19 -0.04 1.67 1.51 2crqA15 ARG 53 HD2 0.01 -0.03 0.08 -0.04 3.22 3.24 2crqA15 ARG 53 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 2crqA15 LYS 54 H 0.01 0.10 0.16 -0.55 8.42 8.13 2crqA15 LYS 54 HA 0.01 0.24 0.70 -0.75 4.32 4.51 2crqA15 LYS 54 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 2crqA15 LYS 54 HB3 0.01 -0.01 0.07 -0.04 1.79 1.81 2crqA15 LYS 54 HG2 0.00 0.02 0.03 -0.04 1.46 1.48 2crqA15 LYS 54 HG3 0.00 0.03 0.06 -0.04 1.46 1.52 2crqA15 LYS 54 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2crqA15 LYS 54 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2crqA15 LYS 54 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2crqA15 LYS 54 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 2crqA15 ASP 55 H 0.01 -0.01 -0.00 -0.55 8.40 7.84 2crqA15 ASP 55 HA 0.00 0.29 0.79 -0.75 4.63 4.96 2crqA15 ASP 55 HB2 0.00 -0.04 0.04 -0.04 2.71 2.68 2crqA15 ASP 55 HB3 0.00 -0.03 0.11 -0.04 2.70 2.75 2crqA15 ALA 56 H 0.01 0.21 -0.72 -0.55 8.40 7.34 2crqA15 ALA 56 HA 0.01 -0.11 0.27 -0.75 4.34 3.75 2crqA15 ALA 56 HB3 0.01 0.03 0.00 -0.04 1.41 1.40 2crqA15 GLU 57 H 0.01 0.04 0.09 -0.55 8.60 8.19 2crqA15 GLU 57 HA 0.00 0.25 0.91 -0.75 4.29 4.71 2crqA15 GLU 57 HB2 0.00 -0.00 0.20 -0.04 2.09 2.25 2crqA15 GLU 57 HB3 0.00 0.13 0.05 -0.04 1.99 2.14 2crqA15 GLU 57 HG2 0.01 -0.09 0.06 -0.04 2.34 2.27 2crqA15 GLU 57 HG3 0.01 -0.01 0.14 -0.04 2.34 2.43 2crqA15 GLN 58 H 0.01 0.30 -0.20 -0.55 8.47 8.03 2crqA15 GLN 58 HA 0.01 0.11 0.39 -0.75 4.36 4.11 2crqA15 GLN 58 HB2 0.01 -0.10 0.19 -0.04 2.15 2.21 2crqA15 GLN 58 HB3 0.01 0.21 -0.18 -0.04 2.02 2.01 2crqA15 GLN 58 HG2 0.01 0.09 -0.39 -0.04 2.40 2.07 2crqA15 GLN 58 HG3 0.01 -0.02 -0.06 -0.04 2.39 2.27 2crqA15 GLN 58 HE21 0.01 -0.03 -0.09 -0.04 6.97 6.81 2crqA15 GLN 58 HE22 0.01 0.06 -0.10 -0.04 7.69 7.61 2crqA15 SER 59 H 0.01 0.12 0.14 -0.55 8.46 8.18 2crqA15 SER 59 HA 0.01 0.29 0.81 -0.75 4.49 4.84 2crqA15 SER 59 HB2 0.01 0.00 0.10 -0.04 3.95 4.03 2crqA15 SER 59 HB3 0.01 -0.11 0.16 -0.04 3.93 3.95 2crqA15 GLU 60 H 0.01 0.25 0.16 -0.55 8.60 8.47 2crqA15 GLU 60 HA 0.02 0.11 0.40 -0.75 4.29 4.06 2crqA15 GLU 60 HB2 0.02 0.01 0.11 -0.04 2.09 2.20 2crqA15 GLU 60 HB3 0.03 0.03 -0.01 -0.04 1.99 2.01 2crqA15 GLU 60 HG2 0.02 0.03 -0.00 -0.04 2.34 2.35 2crqA15 GLU 60 HG3 0.01 0.00 0.08 -0.04 2.34 2.39 2crqA15 GLU 61 H 0.02 0.11 -0.16 -0.55 8.60 8.02 2crqA15 GLU 61 HA 0.03 0.09 0.30 -0.75 4.29 3.95 2crqA15 GLU 61 HB2 0.01 -0.02 0.08 -0.04 2.09 2.12 2crqA15 GLU 61 HB3 0.02 0.04 -0.08 -0.04 1.99 1.93 2crqA15 GLU 61 HG2 0.02 0.00 0.05 -0.04 2.34 2.37 2crqA15 GLU 61 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 2crqA15 GLU 62 H 0.02 0.22 -0.67 -0.55 8.60 7.62 2crqA15 GLU 62 HA 0.02 0.07 0.43 -0.75 4.29 4.05 2crqA15 GLU 62 HB2 0.01 0.20 0.08 -0.04 2.09 2.34 2crqA15 GLU 62 HB3 0.00 0.00 -0.07 -0.04 1.99 1.89 2crqA15 GLU 62 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 2crqA15 GLU 62 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 2crqA15 THR 63 H 0.01 0.31 -0.00 -0.55 8.28 8.04 2crqA15 THR 63 HA -0.06 0.00 0.37 -0.75 4.39 3.95 2crqA15 THR 63 HB 0.03 0.09 0.14 -0.04 4.32 4.54 2crqA15 THR 63 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.02 2crqA15 GLU 64 H 0.06 0.40 -0.27 -0.55 8.60 8.24 2crqA15 GLU 64 HA 0.39 0.04 0.37 -0.75 4.29 4.34 2crqA15 GLU 64 HB2 0.09 0.09 0.06 -0.04 2.09 2.29 2crqA15 GLU 64 HB3 0.15 0.01 -0.05 -0.04 1.99 2.06 2crqA15 GLU 64 HG2 0.07 0.02 -0.04 -0.04 2.34 2.34 2crqA15 GLU 64 HG3 0.20 0.05 -0.02 -0.04 2.34 2.53 2crqA15 GLU 65 H 0.05 0.43 -0.19 -0.55 8.60 8.35 2crqA15 GLU 65 HA 0.10 -0.00 0.32 -0.75 4.29 3.95 2crqA15 GLU 65 HB2 0.02 0.27 0.18 -0.04 2.09 2.53 2crqA15 GLU 65 HB3 0.04 -0.06 0.01 -0.04 1.99 1.94 2crqA15 GLU 65 HG2 0.04 0.30 0.12 -0.04 2.34 2.76 2crqA15 GLU 65 HG3 0.03 -0.06 0.02 -0.04 2.34 2.30 2crqA15 ILE 66 H -0.05 0.35 -0.57 -0.55 8.25 7.43 2crqA15 ILE 66 HA 0.00 -0.02 0.31 -0.75 4.18 3.73 2crqA15 ILE 66 HB -0.46 0.15 0.12 -0.04 1.89 1.65 2crqA15 ILE 66 HG12 -0.09 0.17 0.10 -0.04 1.49 1.63 2crqA15 ILE 66 HG13 -0.13 -0.09 0.05 -0.04 1.21 1.01 2crqA15 ILE 66 HG23 -0.07 -0.02 -0.15 -0.04 0.93 0.64 2crqA15 ILE 66 HD13 0.02 -0.01 0.01 -0.04 0.88 0.86 2crqA15 PHE 67 H -0.31 0.31 -0.08 -0.55 8.34 7.71 2crqA15 PHE 67 HA 0.30 0.00 0.27 -0.75 4.62 4.44 2crqA15 PHE 67 HB2 0.41 0.12 0.06 -0.04 3.15 3.70 2crqA15 PHE 67 HB3 0.43 -0.02 -0.02 -0.04 3.06 3.41 2crqA15 PHE 67 HD2 0.26 0.01 0.02 -0.04 7.28 7.53 2crqA15 PHE 67 HE2 0.09 -0.03 -0.21 -0.04 7.38 7.20 2crqA15 PHE 67 HZ 0.05 -0.06 -0.41 -0.04 7.32 6.86 2crqA15 ASN 68 H 0.32 0.34 -0.49 -0.55 8.53 8.15 2crqA15 ASN 68 HA 0.32 0.02 0.43 -0.75 4.76 4.78 2crqA15 ASN 68 HB2 0.17 0.21 0.19 -0.04 2.88 3.41 2crqA15 ASN 68 HB3 0.15 -0.02 -0.04 -0.04 2.79 2.84 2crqA15 ASN 68 HD21 0.11 -0.02 -0.03 -0.04 7.03 7.05 2crqA15 ASN 68 HD22 0.09 -0.02 -0.06 -0.04 7.74 7.71 2crqA15 GLN 69 H 0.11 0.65 0.10 -0.55 8.47 8.79 2crqA15 GLN 69 HA 0.06 -0.01 0.31 -0.75 4.36 3.96 2crqA15 GLN 69 HB2 0.05 0.09 0.03 -0.04 2.15 2.27 2crqA15 GLN 69 HB3 0.03 -0.07 0.05 -0.04 2.02 1.99 2crqA15 GLN 69 HG2 0.05 -0.04 0.03 -0.04 2.40 2.41 2crqA15 GLN 69 HG3 0.05 0.13 -0.10 -0.04 2.39 2.42 2crqA15 GLN 69 HE21 0.03 -0.00 -0.15 -0.04 6.97 6.80 2crqA15 GLN 69 HE22 0.02 -0.05 -0.06 -0.04 7.69 7.56 2crqA15 ILE 70 H 0.11 0.30 -0.90 -0.55 8.25 7.21 2crqA15 ILE 70 HA -0.02 0.08 0.62 -0.75 4.18 4.11 2crqA15 ILE 70 HB -0.04 0.14 0.03 -0.04 1.89 1.98 2crqA15 ILE 70 HG12 0.02 -0.06 -0.16 -0.04 1.49 1.26 2crqA15 ILE 70 HG13 0.08 0.26 -0.11 -0.04 1.21 1.39 2crqA15 ILE 70 HG23 -0.22 -0.02 -0.07 -0.04 0.93 0.58 2crqA15 ILE 70 HD13 0.11 -0.04 -0.19 -0.04 0.88 0.73 2crqA15 LEU 71 H 0.16 0.50 0.15 -0.55 8.37 8.63 2crqA15 LEU 71 HA 0.08 0.03 0.33 -0.75 4.35 4.04 2crqA15 LEU 71 HB2 0.13 0.05 0.09 -0.04 1.64 1.88 2crqA15 LEU 71 HB3 0.15 0.01 0.04 -0.04 1.64 1.81 2crqA15 LEU 71 HG 0.05 0.05 -0.06 -0.04 1.64 1.64 2crqA15 LEU 71 HD13 -0.09 -0.00 -0.27 -0.04 0.93 0.52 2crqA15 LEU 71 HD23 0.16 -0.03 -0.02 -0.04 0.89 0.96 2crqA15 GLN 72 H 0.07 0.49 -0.56 -0.55 8.47 7.92 2crqA15 GLN 72 HA 0.05 0.03 0.36 -0.75 4.36 4.05 2crqA15 GLN 72 HB2 0.04 0.17 -0.05 -0.04 2.15 2.26 2crqA15 GLN 72 HB3 0.03 -0.04 0.00 -0.04 2.02 1.97 2crqA15 GLN 72 HG2 0.06 -0.03 -0.06 -0.04 2.40 2.34 2crqA15 GLN 72 HG3 0.08 0.08 -0.30 -0.04 2.39 2.21 2crqA15 GLN 72 HE21 0.05 -0.03 -0.16 -0.04 6.97 6.79 2crqA15 GLN 72 HE22 0.04 -0.04 -0.05 -0.04 7.69 7.60 2crqA15 THR 73 H 0.00 0.41 -0.52 -0.55 8.28 7.62 2crqA15 THR 73 HA -0.01 0.11 0.73 -0.75 4.39 4.46 2crqA15 THR 73 HB -0.04 -0.06 0.09 -0.04 4.32 4.27 2crqA15 THR 73 HG23 -0.03 -0.03 -0.00 -0.04 1.22 1.12 2crqA15 MET 74 H -0.00 0.20 -0.29 -0.55 8.47 7.83 2crqA15 MET 74 HA -0.03 0.16 0.88 -0.75 4.52 4.77 2crqA15 MET 74 HB2 -0.05 -0.11 0.19 -0.04 2.15 2.13 2crqA15 MET 74 HB3 -0.05 0.07 -0.01 -0.04 2.03 2.01 2crqA15 MET 74 HG2 -0.05 0.08 -0.06 -0.04 2.63 2.57 2crqA15 MET 74 HG3 0.01 -0.01 -0.02 -0.04 2.56 2.50 2crqA15 MET 74 HE3 -0.17 -0.01 -0.10 -0.04 2.10 1.79 2crqA15 PRO 75 HA 0.02 0.12 0.52 -0.51 4.44 4.59 2crqA15 PRO 75 HB2 0.02 -0.02 0.05 -0.04 2.28 2.29 2crqA15 PRO 75 HB3 0.03 -0.00 0.11 -0.04 2.02 2.12 2crqA15 PRO 75 HG2 0.00 -0.01 -0.05 -0.04 2.03 1.93 2crqA15 PRO 75 HG3 0.01 0.11 0.02 -0.04 2.03 2.13 2crqA15 PRO 75 HD2 -0.01 0.15 -0.47 -0.04 3.68 3.31 2crqA15 PRO 75 HD3 0.01 0.01 -0.72 -0.04 3.65 2.91 2crqA15 ASP 76 H -0.03 -0.07 -0.44 -0.55 8.40 7.30 2crqA15 ASP 76 HA -0.02 0.25 0.91 -0.75 4.63 5.02 2crqA15 ASP 76 HB2 -0.00 0.24 0.18 -0.04 2.71 3.09 2crqA15 ASP 76 HB3 -0.01 -0.10 -0.05 -0.04 2.70 2.50 2crqA15 ILE 77 H -0.09 -0.12 -0.10 -0.55 8.25 7.39 2crqA15 ILE 77 HA -0.45 0.27 0.93 -0.75 4.18 4.17 2crqA15 ILE 77 HB -0.06 0.03 0.04 -0.04 1.89 1.86 2crqA15 ILE 77 HG12 -0.14 -0.01 -0.36 -0.04 1.49 0.94 2crqA15 ILE 77 HG13 -0.18 0.02 0.07 -0.04 1.21 1.08 2crqA15 ILE 77 HG23 -0.06 -0.02 0.10 -0.04 0.93 0.92 2crqA15 ILE 77 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 2crqA15 ALA 78 H -0.12 0.45 0.22 -0.55 8.40 8.40 2crqA15 ALA 78 HA -0.12 0.22 0.88 -0.75 4.34 4.57 2crqA15 ALA 78 HB3 0.04 -0.04 -0.04 -0.04 1.41 1.33 2crqA15 THR 79 H -0.01 0.66 0.36 -0.55 8.28 8.75 2crqA15 THR 79 HA -0.02 0.12 0.69 -0.75 4.39 4.43 2crqA15 THR 79 HB 0.00 0.13 -0.22 -0.04 4.32 4.18 2crqA15 THR 79 HG23 0.01 -0.03 -0.30 -0.04 1.22 0.85 2crqA15 PHE 80 H 0.10 0.15 0.10 -0.55 8.34 8.13 2crqA15 PHE 80 HA -0.40 0.04 0.45 -0.75 4.62 3.95 2crqA15 PHE 80 HB2 -0.11 0.01 0.14 -0.04 3.15 3.15 2crqA15 PHE 80 HB3 -0.17 -0.02 -0.10 -0.04 3.06 2.73 2crqA15 PHE 80 HD2 -0.22 0.03 -0.06 -0.04 7.28 6.99 2crqA15 PHE 80 HE2 -0.17 -0.00 -0.07 -0.04 7.38 7.09 2crqA15 PHE 80 HZ 0.16 -0.08 -0.21 -0.04 7.32 7.15 2crqA15 SER 81 H -0.19 0.36 0.39 -0.55 8.46 8.47 2crqA15 SER 81 HA 0.00 0.13 0.58 -0.75 4.49 4.45 2crqA15 SER 81 HB2 -0.01 0.01 -0.09 -0.04 3.95 3.82 2crqA15 SER 81 HB3 -0.01 0.06 -0.10 -0.04 3.93 3.84 2crqA15 SER 82 H -0.06 0.24 0.10 -0.55 8.46 8.20 2crqA15 SER 82 HA -0.02 0.17 0.87 -0.75 4.49 4.75 2crqA15 SER 82 HB2 0.00 -0.01 -0.10 -0.04 3.95 3.80 2crqA15 SER 82 HB3 -0.03 -0.11 0.17 -0.04 3.93 3.92 2crqA15 ARG 83 H -0.05 0.15 0.00 -0.55 8.46 8.01 2crqA15 ARG 83 HA -0.19 0.04 0.32 -0.75 4.34 3.75 2crqA15 ARG 83 HB2 -0.08 -0.03 0.07 -0.04 1.90 1.81 2crqA15 ARG 83 HB3 -0.12 0.06 -0.09 -0.04 1.80 1.60 2crqA15 ARG 83 HG2 -0.14 0.00 0.01 -0.04 1.67 1.50 2crqA15 ARG 83 HG3 -0.10 -0.00 0.01 -0.04 1.67 1.54 2crqA15 ARG 83 HD2 -0.16 -0.01 -0.01 -0.04 3.22 3.00 2crqA15 ARG 83 HD3 -0.32 0.03 0.03 -0.04 3.22 2.93 2crqA15 PRO 84 HA -0.22 0.41 0.63 -0.51 4.44 4.74 2crqA15 PRO 84 HB2 -0.01 -0.07 -0.02 -0.04 2.28 2.14 2crqA15 PRO 84 HB3 -1.10 0.03 0.01 -0.04 2.02 0.92 2crqA15 PRO 84 HG2 -0.10 -0.02 0.14 -0.04 2.03 2.01 2crqA15 PRO 84 HG3 -0.15 0.02 0.07 -0.04 2.03 1.93 2crqA15 PRO 84 HD2 -0.32 0.05 0.19 -0.04 3.68 3.56 2crqA15 PRO 84 HD3 -0.27 0.13 0.15 -0.04 3.65 3.63 2crqA15 LYS 85 H -0.05 0.36 0.38 -0.55 8.42 8.55 2crqA15 LYS 85 HA -0.01 0.16 0.91 -0.75 4.32 4.63 2crqA15 LYS 85 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.84 2crqA15 LYS 85 HB3 -0.03 0.06 -0.11 -0.04 1.79 1.67 2crqA15 LYS 85 HG2 -0.01 -0.09 -0.17 -0.04 1.46 1.15 2crqA15 LYS 85 HG3 -0.01 -0.01 -0.09 -0.04 1.46 1.30 2crqA15 LYS 85 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.57 2crqA15 LYS 85 HD3 -0.05 0.20 0.21 -0.04 1.68 2.00 2crqA15 LYS 85 HE2 -0.01 -0.07 -0.03 -0.04 2.99 2.83 2crqA15 LYS 85 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2crqA15 ALA 86 H 0.01 0.15 0.11 -0.55 8.40 8.12 2crqA15 ALA 86 HA 0.03 0.09 0.54 -0.75 4.34 4.25 2crqA15 ALA 86 HB3 0.02 0.01 0.02 -0.04 1.41 1.41 2crqA15 ILE 87 H 0.03 0.52 0.42 -0.55 8.25 8.66 2crqA15 ILE 87 HA 0.01 0.16 0.78 -0.75 4.18 4.38 2crqA15 ILE 87 HB 0.01 -0.07 0.11 -0.04 1.89 1.90 2crqA15 ILE 87 HG12 0.03 0.06 0.07 -0.04 1.49 1.62 2crqA15 ILE 87 HG13 0.02 -0.09 -0.02 -0.04 1.21 1.08 2crqA15 ILE 87 HG23 0.01 0.01 -0.08 -0.04 0.93 0.83 2crqA15 ILE 87 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.72 2crqA15 ARG 88 H 0.01 0.21 0.16 -0.55 8.46 8.28 2crqA15 ARG 88 HA 0.00 0.09 0.35 -0.75 4.34 4.03 2crqA15 ARG 88 HB2 0.01 0.06 0.07 -0.04 1.90 2.00 2crqA15 ARG 88 HB3 0.01 0.05 0.23 -0.04 1.80 2.05 2crqA15 ARG 88 HG2 0.01 0.06 0.02 -0.04 1.67 1.71 2crqA15 ARG 88 HG3 0.01 -0.06 -0.10 -0.04 1.67 1.47 2crqA15 ARG 88 HD2 0.01 0.03 -0.10 -0.04 3.22 3.12 2crqA15 ARG 88 HD3 0.01 -0.03 -0.12 -0.04 3.22 3.03 2crqA15 GLY 89 H 0.00 0.09 -0.27 -0.55 8.43 7.71 2crqA15 GLY 89 HA2 0.00 0.02 0.30 -0.51 4.01 3.83 2crqA15 GLY 89 HA3 0.00 0.16 0.52 -0.51 4.01 4.19 2crqA15 GLY 90 H 0.01 0.23 -0.92 -0.55 8.43 7.20 2crqA15 GLY 90 HA2 0.01 -0.08 0.13 -0.51 4.01 3.57 2crqA15 GLY 90 HA3 0.01 0.17 0.75 -0.51 4.01 4.43 2crqA15 THR 91 H 0.01 0.28 0.21 -0.55 8.28 8.24 2crqA15 THR 91 HA 0.01 0.23 0.97 -0.75 4.39 4.85 2crqA15 THR 91 HB 0.01 -0.00 0.11 -0.04 4.32 4.40 2crqA15 THR 91 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.17 2crqA15 ALA 92 H 0.02 0.16 0.26 -0.55 8.40 8.29 2crqA15 ALA 92 HA 0.02 0.14 0.77 -0.75 4.34 4.51 2crqA15 ALA 92 HB3 0.01 0.04 -0.07 -0.04 1.41 1.35 2crqA15 SER 93 H 0.05 0.38 0.29 -0.55 8.46 8.64 2crqA15 SER 93 HA 0.09 0.25 0.94 -0.75 4.49 5.02 2crqA15 SER 93 HB2 0.15 -0.05 -0.08 -0.04 3.95 3.92 2crqA15 SER 93 HB3 0.24 -0.04 0.05 -0.04 3.93 4.14 2crqA15 MET 94 H 0.08 0.39 0.34 -0.55 8.47 8.72 2crqA15 MET 94 HA 0.17 0.36 1.14 -0.75 4.52 5.44 2crqA15 MET 94 HB2 0.05 -0.08 -0.12 -0.04 2.15 1.96 2crqA15 MET 94 HB3 0.02 -0.03 0.05 -0.04 2.03 2.04 2crqA15 MET 94 HG2 0.07 0.20 0.01 -0.04 2.63 2.87 2crqA15 MET 94 HG3 0.04 -0.07 -0.08 -0.04 2.56 2.41 2crqA15 MET 94 HE3 0.01 -0.02 -0.11 -0.04 2.10 1.94 2crqA15 CYS 95 H 0.09 0.73 0.37 -0.55 8.50 9.15 2crqA15 CYS 95 HA -0.11 0.16 0.62 -0.75 4.58 4.50 2crqA15 CYS 95 HB2 -0.55 0.07 0.02 -0.04 2.97 2.46 2crqA15 CYS 95 HB3 -0.91 -0.10 -0.09 -0.04 2.97 1.82 2crqA15 VAL 96 H -0.05 0.19 0.25 -0.55 8.24 8.08 2crqA15 VAL 96 HA 0.21 0.42 1.16 -0.75 4.13 5.17 2crqA15 VAL 96 HB 0.08 -0.07 0.05 -0.04 2.12 2.14 2crqA15 VAL 96 HG13 0.24 0.03 -0.05 -0.04 0.97 1.15 2crqA15 VAL 96 HG23 0.07 -0.01 -0.10 -0.04 0.95 0.88 2crqA15 PHE 97 H 0.34 0.43 0.36 -0.55 8.34 8.92 2crqA15 PHE 97 HA -0.07 0.13 1.04 -0.75 4.62 4.97 2crqA15 PHE 97 HB2 0.03 0.01 0.11 -0.04 3.15 3.27 2crqA15 PHE 97 HB3 -0.05 0.06 -0.01 -0.04 3.06 3.02 2crqA15 PHE 97 HD2 -0.08 0.04 -0.16 -0.04 7.28 7.04 2crqA15 PHE 97 HE2 -0.08 0.00 -0.11 -0.04 7.38 7.15 2crqA15 PHE 97 HZ 0.05 -0.02 -0.01 -0.04 7.32 7.29 2crqA15 ARG 98 H 0.02 0.47 0.32 -0.55 8.46 8.72 2crqA15 ARG 98 HA -0.01 0.19 0.76 -0.75 4.34 4.53 2crqA15 ARG 98 HB2 -0.08 0.04 0.04 -0.04 1.90 1.85 2crqA15 ARG 98 HB3 -0.05 -0.08 -0.25 -0.04 1.80 1.37 2crqA15 ARG 98 HG2 -0.01 0.04 -0.16 -0.04 1.67 1.50 2crqA15 ARG 98 HG3 0.01 0.14 -0.54 -0.04 1.67 1.25 2crqA15 ARG 98 HD2 0.01 0.02 -0.10 -0.04 3.22 3.11 2crqA15 ARG 98 HD3 0.02 -0.08 -0.09 -0.04 3.22 3.04 2crqA15 HIS 99 H 0.08 0.13 0.12 -0.55 8.41 8.19 2crqA15 HIS 99 HA 0.01 0.23 0.74 -0.75 4.63 4.86 2crqA15 HIS 99 HB2 -0.01 0.01 0.13 -0.04 3.26 3.35 2crqA15 HIS 99 HB3 -0.02 -0.06 0.09 -0.04 3.20 3.17 2crqA15 HIS 99 HD2 0.00 -0.08 -0.02 -0.04 6.97 6.82 2crqA15 HIS 99 HE1 0.00 0.02 0.04 -0.04 7.75 7.77 2crqA15 LEU 100 H -0.09 0.15 -0.16 -0.55 8.37 7.73 2crqA15 LEU 100 HA 0.05 -0.16 0.22 -0.75 4.35 3.71 2crqA15 LEU 100 HB2 0.12 0.02 -0.01 -0.04 1.64 1.72 2crqA15 LEU 100 HB3 0.06 0.20 -0.07 -0.04 1.64 1.79 2crqA15 LEU 100 HG -0.04 -0.13 -0.27 -0.04 1.64 1.16 2crqA15 LEU 100 HD13 -0.02 0.02 -0.15 -0.04 0.93 0.74 2crqA15 LEU 100 HD23 0.02 -0.04 -0.03 -0.04 0.89 0.80 2crqA15 SER 101 H 0.05 -0.05 0.10 -0.55 8.46 8.01 2crqA15 SER 101 HA 0.03 0.11 0.37 -0.75 4.49 4.25 2crqA15 SER 101 HB2 0.03 0.03 0.14 -0.04 3.95 4.10 2crqA15 SER 101 HB3 0.02 -0.09 0.05 -0.04 3.93 3.87 2crqA15 LYS 102 H 0.01 0.07 0.15 -0.55 8.42 8.09 2crqA15 LYS 102 HA 0.00 0.12 0.33 -0.75 4.32 4.02 2crqA15 LYS 102 HB2 -0.00 0.00 0.09 -0.04 1.87 1.92 2crqA15 LYS 102 HB3 -0.00 0.01 0.15 -0.04 1.79 1.90 2crqA15 LYS 102 HG2 0.01 0.04 -0.27 -0.04 1.46 1.20 2crqA15 LYS 102 HG3 0.00 -0.01 -0.04 -0.04 1.46 1.38 2crqA15 LYS 102 HD2 0.00 0.04 0.07 -0.04 1.69 1.77 2crqA15 LYS 102 HD3 0.01 -0.12 0.08 -0.04 1.68 1.61 2crqA15 LYS 102 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2crqA15 LYS 102 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2crqA15 LYS 103 H 0.02 -0.08 -0.64 -0.55 8.42 7.17 2crqA15 LYS 103 HA 0.01 0.11 0.74 -0.75 4.32 4.43 2crqA15 LYS 103 HB2 0.01 -0.04 -0.03 -0.04 1.87 1.77 2crqA15 LYS 103 HB3 0.01 0.03 -0.11 -0.04 1.79 1.69 2crqA15 LYS 103 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 2crqA15 LYS 103 HG3 0.01 -0.17 0.10 -0.04 1.46 1.36 2crqA15 LYS 103 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 2crqA15 LYS 103 HD3 0.01 0.06 -0.03 -0.04 1.68 1.68 2crqA15 LYS 103 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2crqA15 LYS 103 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2crqA15 GLU 104 H 0.02 0.06 0.11 -0.55 8.60 8.23 2crqA15 GLU 104 HA 0.02 -0.06 0.31 -0.75 4.29 3.80 2crqA15 GLU 104 HB2 0.02 0.16 -0.37 -0.04 2.09 1.86 2crqA15 GLU 104 HB3 0.02 0.07 0.20 -0.04 1.99 2.24 2crqA15 GLU 104 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 2crqA15 GLU 104 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 2crqA15 GLU 105 H 0.02 -0.04 -0.07 -0.55 8.60 7.97 2crqA15 GLU 105 HA 0.06 0.27 0.27 -0.75 4.29 4.14 2crqA15 GLU 105 HB2 0.02 -0.18 0.12 -0.04 2.09 2.01 2crqA15 GLU 105 HB3 0.03 0.05 -0.03 -0.04 1.99 2.00 2crqA15 GLU 105 HG2 0.02 -0.04 0.01 -0.04 2.34 2.29 2crqA15 GLU 105 HG3 0.03 0.19 -0.11 -0.04 2.34 2.41 2crqA15 LYS 106 H 0.02 -0.05 -0.08 -0.55 8.42 7.75 2crqA15 LYS 106 HA 0.01 -0.08 0.25 -0.75 4.32 3.75 2crqA15 LYS 106 HB2 0.02 -0.02 -0.28 -0.04 1.87 1.54 2crqA15 LYS 106 HB3 0.01 0.24 0.17 -0.04 1.79 2.17 2crqA15 LYS 106 HG2 0.01 -0.02 0.10 -0.04 1.46 1.50 2crqA15 LYS 106 HG3 0.01 -0.09 0.03 -0.04 1.46 1.37 2crqA15 LYS 106 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 2crqA15 LYS 106 HD3 0.01 0.12 0.04 -0.04 1.68 1.81 2crqA15 LYS 106 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2crqA15 LYS 106 HE3 0.01 -0.03 0.00 -0.04 2.99 2.94 2crqA15 SER 107 H 0.02 0.02 -0.27 -0.55 8.46 7.68 2crqA15 SER 107 HA 0.02 0.09 0.69 -0.75 4.49 4.53 2crqA15 SER 107 HB2 0.04 0.28 -0.27 -0.04 3.95 3.95 2crqA15 SER 107 HB3 0.03 -0.08 -0.07 -0.04 3.93 3.77 2crqA15 GLY 108 H 0.01 0.13 0.02 -0.55 8.43 8.05 2crqA15 GLY 108 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 2crqA15 GLY 108 HA3 0.01 -0.00 0.34 -0.51 4.01 3.84 2crqA15 PRO 109 HA 0.01 0.07 0.47 -0.51 4.44 4.48 2crqA15 PRO 109 HB2 0.00 -0.11 0.04 -0.04 2.28 2.18 2crqA15 PRO 109 HB3 0.01 0.07 0.16 -0.04 2.02 2.21 2crqA15 PRO 109 HG2 0.00 -0.00 0.11 -0.04 2.03 2.10 2crqA15 PRO 109 HG3 0.01 0.00 0.10 -0.04 2.03 2.10 2crqA15 PRO 109 HD2 0.01 -0.00 0.21 -0.04 3.68 3.85 2crqA15 PRO 109 HD3 0.01 0.21 0.13 -0.04 3.65 3.97 2crqA15 SER 110 H 0.00 0.15 0.08 -0.55 8.46 8.15 2crqA15 SER 110 HA 0.00 0.24 0.83 -0.75 4.49 4.81 2crqA15 SER 110 HB2 0.00 -0.00 0.10 -0.04 3.95 4.01 2crqA15 SER 110 HB3 0.00 -0.02 0.17 -0.04 3.93 4.04 2crqA15 SER 111 H 0.00 0.14 -0.20 -0.55 8.46 7.85 2crqA15 SER 111 HA -0.00 0.05 0.55 -0.75 4.49 4.34 2crqA15 SER 111 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 2crqA15 SER 111 HB3 -0.00 -0.00 0.08 -0.04 3.93 3.96 2crqA15 GLY 112 H -0.00 0.16 0.13 -0.55 8.43 8.17 2crqA15 GLY 112 HA2 -0.00 0.19 0.54 -0.51 4.01 4.22 2crqA15 GLY 112 HA3 -0.00 0.08 0.11 -0.51 4.01 3.69