============================================================================= 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 3.751 -2.654 4.999 -99.200 -91.000 HIS 27 0.900 1.141 -16.956 1.021 -99.200 -91.000 TRP 39 1.040 -9.216 -0.720 7.107 -99.200 -91.000 TRP6 39 1.020 -6.945 -1.096 7.625 -99.200 -91.000 TYR 44 0.840 -13.237 3.790 7.556 -99.200 -91.000 HIS 45 0.900 -7.708 10.573 4.109 -99.200 -91.000 PHE 67 1.000 5.349 3.827 -0.042 -99.200 -91.000 PHE 80 1.000 1.385 5.928 -4.981 -99.200 -91.000 PHE 97 1.000 -1.724 3.291 -0.558 -99.200 -91.000 HIS 99 0.900 -13.589 5.983 -4.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crqA1 GLY 1 HA2 -0.00 -0.08 0.21 -0.51 4.01 3.63 2crqA1 GLY 1 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.58 2crqA1 SER 2 H -0.00 0.15 0.11 -0.55 8.46 8.17 2crqA1 SER 2 HA -0.00 0.20 0.94 -0.75 4.49 4.87 2crqA1 SER 2 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.93 2crqA1 SER 2 HB3 -0.00 -0.01 -0.07 -0.04 3.93 3.82 2crqA1 SER 3 H -0.00 0.25 0.08 -0.55 8.46 8.25 2crqA1 SER 3 HA 0.00 0.08 0.68 -0.75 4.49 4.50 2crqA1 SER 3 HB2 0.00 0.09 -0.14 -0.04 3.95 3.85 2crqA1 SER 3 HB3 -0.00 0.00 0.00 -0.04 3.93 3.89 2crqA1 GLY 4 H 0.00 0.16 -0.03 -0.55 8.43 8.01 2crqA1 GLY 4 HA2 0.00 0.00 0.36 -0.51 4.01 3.86 2crqA1 GLY 4 HA3 0.00 0.13 0.50 -0.51 4.01 4.13 2crqA1 SER 5 H 0.00 0.21 0.01 -0.55 8.46 8.14 2crqA1 SER 5 HA 0.00 0.17 0.88 -0.75 4.49 4.79 2crqA1 SER 5 HB2 0.00 0.03 0.00 -0.04 3.95 3.94 2crqA1 SER 5 HB3 0.00 0.03 -0.09 -0.04 3.93 3.83 2crqA1 SER 6 H 0.00 0.18 0.01 -0.55 8.46 8.10 2crqA1 SER 6 HA 0.01 0.05 0.42 -0.75 4.49 4.21 2crqA1 SER 6 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 2crqA1 SER 6 HB3 0.01 -0.01 0.15 -0.04 3.93 4.04 2crqA1 GLY 7 H 0.00 0.03 -0.07 -0.55 8.43 7.84 2crqA1 GLY 7 HA2 -0.00 0.03 0.25 -0.51 4.01 3.78 2crqA1 GLY 7 HA3 -0.00 0.21 0.72 -0.51 4.01 4.43 2crqA1 PRO 8 HA -0.02 0.07 0.44 -0.51 4.44 4.43 2crqA1 PRO 8 HB2 -0.02 0.02 0.09 -0.04 2.28 2.34 2crqA1 PRO 8 HB3 -0.01 0.03 0.10 -0.04 2.02 2.09 2crqA1 PRO 8 HG2 -0.01 0.03 0.16 -0.04 2.03 2.17 2crqA1 PRO 8 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 2crqA1 PRO 8 HD2 -0.00 0.13 0.17 -0.04 3.68 3.93 2crqA1 PRO 8 HD3 -0.01 0.10 0.13 -0.04 3.65 3.83 2crqA1 LYS 9 H -0.02 0.31 0.22 -0.55 8.42 8.37 2crqA1 LYS 9 HA -0.02 0.08 0.85 -0.75 4.32 4.48 2crqA1 LYS 9 HB2 -0.01 0.09 0.03 -0.04 1.87 1.93 2crqA1 LYS 9 HB3 -0.01 -0.06 -0.03 -0.04 1.79 1.65 2crqA1 LYS 9 HG2 -0.01 0.05 -0.56 -0.04 1.46 0.90 2crqA1 LYS 9 HG3 0.00 -0.01 -0.13 -0.04 1.46 1.28 2crqA1 LYS 9 HD2 -0.01 -0.05 0.12 -0.04 1.69 1.71 2crqA1 LYS 9 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2crqA1 LYS 9 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 2crqA1 LYS 9 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 2crqA1 THR 10 H -0.04 0.13 0.10 -0.55 8.28 7.92 2crqA1 THR 10 HA -0.08 0.11 0.46 -0.75 4.39 4.12 2crqA1 THR 10 HB -0.06 0.08 0.09 -0.04 4.32 4.39 2crqA1 THR 10 HG23 -0.04 -0.01 0.02 -0.04 1.22 1.14 2crqA1 GLY 11 H -0.04 -0.15 -0.23 -0.55 8.43 7.46 2crqA1 GLY 11 HA2 -0.02 -0.07 0.30 -0.51 4.01 3.71 2crqA1 GLY 11 HA3 -0.16 0.32 0.72 -0.51 4.01 4.38 2crqA1 PRO 12 HA 0.02 0.06 0.39 -0.51 4.44 4.39 2crqA1 PRO 12 HB2 0.05 0.00 0.03 -0.04 2.28 2.32 2crqA1 PRO 12 HB3 0.03 0.00 0.10 -0.04 2.02 2.12 2crqA1 PRO 12 HG2 0.13 0.05 -0.09 -0.04 2.03 2.08 2crqA1 PRO 12 HG3 0.07 0.02 0.02 -0.04 2.03 2.10 2crqA1 PRO 12 HD2 0.11 0.17 0.17 -0.04 3.68 4.08 2crqA1 PRO 12 HD3 0.05 0.07 0.14 -0.04 3.65 3.86 2crqA1 THR 13 H 0.03 0.08 0.10 -0.55 8.28 7.93 2crqA1 THR 13 HA 0.04 0.22 0.69 -0.75 4.39 4.59 2crqA1 THR 13 HB 0.01 -0.05 0.24 -0.04 4.32 4.48 2crqA1 THR 13 HG23 0.00 0.00 -0.07 -0.04 1.22 1.11 2crqA1 MET 14 H 0.14 0.48 0.16 -0.55 8.47 8.71 2crqA1 MET 14 HA 0.00 0.12 0.85 -0.75 4.52 4.74 2crqA1 MET 14 HB2 0.18 0.07 -0.11 -0.04 2.15 2.25 2crqA1 MET 14 HB3 -0.12 0.01 -0.08 -0.04 2.03 1.80 2crqA1 MET 14 HG2 -0.03 -0.01 0.01 -0.04 2.63 2.57 2crqA1 MET 14 HG3 0.03 0.01 -0.43 -0.04 2.56 2.13 2crqA1 MET 14 HE3 -0.18 0.01 -0.08 -0.04 2.10 1.81 2crqA1 THR 15 H -0.07 0.18 0.17 -0.55 8.28 8.01 2crqA1 THR 15 HA -0.00 0.18 1.00 -0.75 4.39 4.82 2crqA1 THR 15 HB -0.05 -0.06 0.05 -0.04 4.32 4.22 2crqA1 THR 15 HG23 -0.01 0.04 0.07 -0.04 1.22 1.28 2crqA1 LYS 16 H -0.15 0.52 0.20 -0.55 8.42 8.43 2crqA1 LYS 16 HA -0.40 0.17 0.94 -0.75 4.32 4.28 2crqA1 LYS 16 HB2 -0.64 0.01 -0.10 -0.04 1.87 1.10 2crqA1 LYS 16 HB3 -1.35 -0.02 0.03 -0.04 1.79 0.41 2crqA1 LYS 16 HG2 -0.79 -0.05 -0.37 -0.04 1.46 0.21 2crqA1 LYS 16 HG3 -1.74 0.03 -0.14 -0.04 1.46 -0.43 2crqA1 LYS 16 HD2 -1.56 -0.01 -0.04 -0.04 1.69 0.05 2crqA1 LYS 16 HD3 -0.68 0.03 0.01 -0.04 1.68 0.99 2crqA1 LYS 16 HE2 -0.71 -0.00 -0.17 -0.04 2.99 2.06 2crqA1 LYS 16 HE3 -0.68 0.02 -0.08 -0.04 2.99 2.20 2crqA1 GLU 17 H -0.28 0.24 0.21 -0.55 8.60 8.23 2crqA1 GLU 17 HA 0.01 0.10 0.92 -0.75 4.29 4.56 2crqA1 GLU 17 HB2 -0.03 -0.04 0.02 -0.04 2.09 2.00 2crqA1 GLU 17 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 2crqA1 GLU 17 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.29 2crqA1 GLU 17 HG3 -0.07 -0.05 -0.89 -0.04 2.34 1.30 2crqA1 LEU 18 H 0.11 0.88 0.33 -0.55 8.37 9.15 2crqA1 LEU 18 HA 0.19 0.13 0.91 -0.75 4.35 4.83 2crqA1 LEU 18 HB2 0.35 -0.01 -0.22 -0.04 1.64 1.72 2crqA1 LEU 18 HB3 0.34 -0.07 -0.00 -0.04 1.64 1.87 2crqA1 LEU 18 HG 0.36 -0.02 -0.07 -0.04 1.64 1.88 2crqA1 LEU 18 HD13 0.34 0.03 0.03 -0.04 0.93 1.29 2crqA1 LEU 18 HD23 0.20 -0.01 -0.10 -0.04 0.89 0.93 2crqA1 VAL 19 H 0.17 0.23 0.17 -0.55 8.24 8.25 2crqA1 VAL 19 HA -0.12 0.25 1.06 -0.75 4.13 4.57 2crqA1 VAL 19 HB 0.04 -0.03 0.08 -0.04 2.12 2.17 2crqA1 VAL 19 HG13 -0.04 0.01 -0.01 -0.04 0.97 0.88 2crqA1 VAL 19 HG23 0.02 -0.02 -0.27 -0.04 0.95 0.64 2crqA1 PHE 20 H -0.48 0.52 0.32 -0.55 8.34 8.16 2crqA1 PHE 20 HA 0.01 0.10 0.62 -0.75 4.62 4.60 2crqA1 PHE 20 HB2 -0.00 -0.05 0.14 -0.04 3.15 3.20 2crqA1 PHE 20 HB3 0.01 0.11 -0.06 -0.04 3.06 3.08 2crqA1 PHE 20 HD2 0.01 0.10 -0.37 -0.04 7.28 6.98 2crqA1 PHE 20 HE2 -0.01 0.01 -0.18 -0.04 7.38 7.16 2crqA1 PHE 20 HZ -0.00 0.02 -0.18 -0.04 7.32 7.12 2crqA1 SER 21 H 0.20 0.12 0.20 -0.55 8.46 8.44 2crqA1 SER 21 HA 0.01 0.24 0.97 -0.75 4.49 4.96 2crqA1 SER 21 HB2 0.04 0.07 0.09 -0.04 3.95 4.12 2crqA1 SER 21 HB3 0.07 -0.07 0.11 -0.04 3.93 4.00 2crqA1 SER 22 H 0.02 0.49 0.33 -0.55 8.46 8.75 2crqA1 SER 22 HA 0.08 0.12 0.43 -0.75 4.49 4.37 2crqA1 SER 22 HB2 0.01 -0.06 0.14 -0.04 3.95 4.00 2crqA1 SER 22 HB3 0.01 0.03 0.03 -0.04 3.93 3.97 2crqA1 ASN 23 H 0.04 -0.00 -0.18 -0.55 8.53 7.84 2crqA1 ASN 23 HA 0.02 0.06 0.30 -0.75 4.76 4.39 2crqA1 ASN 23 HB2 0.03 -0.05 0.00 -0.04 2.88 2.83 2crqA1 ASN 23 HB3 0.02 0.03 -0.01 -0.04 2.79 2.79 2crqA1 ASN 23 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 2crqA1 ASN 23 HD22 0.01 0.00 0.02 -0.04 7.74 7.74 2crqA1 ILE 24 H 0.06 0.11 -0.52 -0.55 8.25 7.35 2crqA1 ILE 24 HA 0.00 -0.13 0.33 -0.75 4.18 3.63 2crqA1 ILE 24 HB 0.02 0.01 0.11 -0.04 1.89 1.98 2crqA1 ILE 24 HG12 -0.11 0.09 -0.07 -0.04 1.49 1.36 2crqA1 ILE 24 HG13 -0.07 -0.15 0.08 -0.04 1.21 1.02 2crqA1 ILE 24 HG23 0.03 0.06 -0.04 -0.04 0.93 0.94 2crqA1 ILE 24 HD13 -0.30 0.00 -0.16 -0.04 0.88 0.39 2crqA1 GLY 25 H -0.01 -0.05 0.20 -0.55 8.43 8.03 2crqA1 GLY 25 HA2 0.01 0.34 0.79 -0.51 4.01 4.63 2crqA1 GLY 25 HA3 0.01 -0.04 0.43 -0.51 4.01 3.91 2crqA1 GLN 26 H 0.01 0.20 0.18 -0.55 8.47 8.31 2crqA1 GLN 26 HA -0.01 0.16 0.40 -0.75 4.36 4.16 2crqA1 GLN 26 HB2 0.01 0.04 0.15 -0.04 2.15 2.31 2crqA1 GLN 26 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 2crqA1 GLN 26 HG2 0.01 0.04 0.00 -0.04 2.40 2.41 2crqA1 GLN 26 HG3 0.01 0.02 -0.08 -0.04 2.39 2.30 2crqA1 GLN 26 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 2crqA1 GLN 26 HE22 0.00 0.04 -0.03 -0.04 7.69 7.66 2crqA1 HIS 27 H 0.10 0.07 -0.04 -0.55 8.41 7.99 2crqA1 HIS 27 HA -0.04 0.15 0.37 -0.75 4.63 4.35 2crqA1 HIS 27 HB2 -0.02 0.01 0.12 -0.04 3.26 3.33 2crqA1 HIS 27 HB3 -0.03 -0.06 0.05 -0.04 3.20 3.11 2crqA1 HIS 27 HD2 -0.02 -0.01 -0.04 -0.04 6.97 6.85 2crqA1 HIS 27 HE1 -0.03 0.04 0.00 -0.04 7.75 7.72 2crqA1 ASP 28 H 0.01 -0.02 -0.30 -0.55 8.40 7.54 2crqA1 ASP 28 HA -0.17 0.13 0.47 -0.75 4.63 4.31 2crqA1 ASP 28 HB2 -0.04 -0.15 0.16 -0.04 2.71 2.63 2crqA1 ASP 28 HB3 -0.10 0.06 -0.01 -0.04 2.70 2.61 2crqA1 LEU 29 H -0.09 0.55 -0.02 -0.55 8.37 8.26 2crqA1 LEU 29 HA -0.25 -0.05 0.29 -0.75 4.35 3.59 2crqA1 LEU 29 HB2 -0.10 0.10 -0.02 -0.04 1.64 1.57 2crqA1 LEU 29 HB3 -0.08 0.04 0.01 -0.04 1.64 1.57 2crqA1 LEU 29 HG -0.12 -0.01 -0.19 -0.04 1.64 1.28 2crqA1 LEU 29 HD13 -0.25 -0.01 -0.07 -0.04 0.93 0.55 2crqA1 LEU 29 HD23 -0.03 0.02 -0.14 -0.04 0.89 0.70 2crqA1 ASP 30 H -0.09 0.43 -0.64 -0.55 8.40 7.54 2crqA1 ASP 30 HA -0.09 0.01 0.33 -0.75 4.63 4.14 2crqA1 ASP 30 HB2 -0.04 0.15 0.12 -0.04 2.71 2.90 2crqA1 ASP 30 HB3 -0.11 0.15 0.09 -0.04 2.70 2.79 2crqA1 THR 31 H -0.16 0.55 -0.16 -0.55 8.28 7.96 2crqA1 THR 31 HA -0.15 0.05 0.51 -0.75 4.39 4.05 2crqA1 THR 31 HB -0.16 0.06 0.17 -0.04 4.32 4.34 2crqA1 THR 31 HG23 -0.14 -0.02 -0.05 -0.04 1.22 0.97 2crqA1 LYS 32 H -0.20 0.34 -0.08 -0.55 8.42 7.93 2crqA1 LYS 32 HA -0.20 -0.00 0.31 -0.75 4.32 3.68 2crqA1 LYS 32 HB2 -0.35 0.14 0.11 -0.04 1.87 1.73 2crqA1 LYS 32 HB3 -0.39 -0.02 -0.06 -0.04 1.79 1.28 2crqA1 LYS 32 HG2 -0.24 0.00 -0.04 -0.04 1.46 1.14 2crqA1 LYS 32 HG3 -0.50 -0.05 -0.08 -0.04 1.46 0.79 2crqA1 LYS 32 HD2 -0.35 -0.01 -0.07 -0.04 1.69 1.22 2crqA1 LYS 32 HD3 -0.14 0.01 -0.01 -0.04 1.68 1.50 2crqA1 LYS 32 HE2 -0.18 -0.06 -0.03 -0.04 2.99 2.68 2crqA1 LYS 32 HE3 0.02 0.06 -0.02 -0.04 2.99 3.01 2crqA1 SER 33 H -0.19 0.61 -0.27 -0.55 8.46 8.06 2crqA1 SER 33 HA -0.19 -0.02 0.36 -0.75 4.49 3.89 2crqA1 SER 33 HB2 -0.12 0.13 0.11 -0.04 3.95 4.03 2crqA1 SER 33 HB3 -0.13 0.01 0.02 -0.04 3.93 3.79 2crqA1 LYS 34 H -0.16 0.43 -0.09 -0.55 8.42 8.06 2crqA1 LYS 34 HA -0.14 -0.01 0.35 -0.75 4.32 3.76 2crqA1 LYS 34 HB2 -0.16 0.17 0.24 -0.04 1.87 2.08 2crqA1 LYS 34 HB3 -0.15 -0.05 0.00 -0.04 1.79 1.55 2crqA1 LYS 34 HG2 -0.10 -0.04 0.08 -0.04 1.46 1.36 2crqA1 LYS 34 HG3 -0.11 0.19 0.15 -0.04 1.46 1.66 2crqA1 LYS 34 HD2 -0.08 -0.02 0.00 -0.04 1.69 1.55 2crqA1 LYS 34 HD3 -0.11 -0.03 0.02 -0.04 1.68 1.53 2crqA1 LYS 34 HE2 -0.08 -0.03 -0.00 -0.04 2.99 2.84 2crqA1 LYS 34 HE3 -0.10 0.00 -0.00 -0.04 2.99 2.84 2crqA1 GLN 35 H -0.28 0.49 -0.34 -0.55 8.47 7.79 2crqA1 GLN 35 HA -0.54 -0.00 0.38 -0.75 4.36 3.44 2crqA1 GLN 35 HB2 -0.35 0.02 0.08 -0.04 2.15 1.85 2crqA1 GLN 35 HB3 -0.55 0.09 0.09 -0.04 2.02 1.61 2crqA1 GLN 35 HG2 -0.55 -0.03 -0.03 -0.04 2.40 1.75 2crqA1 GLN 35 HG3 -1.59 -0.02 -0.06 -0.04 2.39 0.67 2crqA1 GLN 35 HE21 -0.52 0.00 0.01 -0.04 6.97 6.41 2crqA1 GLN 35 HE22 -0.18 -0.01 -0.01 -0.04 7.69 7.44 2crqA1 ILE 36 H -0.35 0.45 -0.05 -0.55 8.25 7.75 2crqA1 ILE 36 HA 0.06 -0.03 0.35 -0.75 4.18 3.80 2crqA1 ILE 36 HB -0.19 0.12 0.15 -0.04 1.89 1.92 2crqA1 ILE 36 HG12 0.19 -0.08 -0.07 -0.04 1.49 1.49 2crqA1 ILE 36 HG13 -0.08 0.10 0.06 -0.04 1.21 1.25 2crqA1 ILE 36 HG23 -0.13 -0.03 -0.16 -0.04 0.93 0.58 2crqA1 ILE 36 HD13 -0.12 -0.04 -0.13 -0.04 0.88 0.55 2crqA1 GLN 37 H -0.18 0.72 -0.14 -0.55 8.47 8.31 2crqA1 GLN 37 HA -0.04 -0.02 0.29 -0.75 4.36 3.84 2crqA1 GLN 37 HB2 -0.11 0.04 -0.01 -0.04 2.15 2.03 2crqA1 GLN 37 HB3 -0.10 0.07 0.06 -0.04 2.02 2.01 2crqA1 GLN 37 HG2 -0.03 -0.01 -0.11 -0.04 2.40 2.21 2crqA1 GLN 37 HG3 -0.05 -0.05 -0.06 -0.04 2.39 2.19 2crqA1 GLN 37 HE21 -0.03 -0.07 -0.06 -0.04 6.97 6.76 2crqA1 GLN 37 HE22 -0.04 0.04 -0.01 -0.04 7.69 7.65 2crqA1 GLN 38 H -0.20 0.54 -0.12 -0.55 8.47 8.15 2crqA1 GLN 38 HA -0.03 -0.02 0.34 -0.75 4.36 3.90 2crqA1 GLN 38 HB2 -0.38 0.19 0.15 -0.04 2.15 2.07 2crqA1 GLN 38 HB3 -0.09 -0.06 0.02 -0.04 2.02 1.84 2crqA1 GLN 38 HG2 -0.17 0.20 0.10 -0.04 2.40 2.50 2crqA1 GLN 38 HG3 -0.15 -0.07 0.02 -0.04 2.39 2.14 2crqA1 GLN 38 HE21 -0.08 0.01 0.00 -0.04 6.97 6.87 2crqA1 GLN 38 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.58 2crqA1 TRP 39 H -0.09 0.38 -0.42 -0.55 7.97 7.29 2crqA1 TRP 39 HA 0.23 0.00 0.43 -0.75 4.62 4.53 2crqA1 TRP 39 HB2 0.05 0.21 0.22 -0.04 3.23 3.66 2crqA1 TRP 39 HB3 0.15 -0.05 -0.06 -0.04 3.23 3.22 2crqA1 TRP 39 HD1 0.02 0.01 -0.07 -0.04 7.22 7.13 2crqA1 TRP 39 HE1 -0.07 -0.04 -0.05 -0.04 10.20 10.00 2crqA1 TRP 39 HE3 -0.00 0.00 -0.07 -0.04 7.59 7.48 2crqA1 TRP 39 HZ2 -0.04 -0.02 -0.04 -0.04 7.44 7.30 2crqA1 TRP 39 HZ3 0.01 -0.05 -0.18 -0.04 7.13 6.87 2crqA1 TRP 39 HH2 -0.01 -0.00 -0.05 -0.04 7.19 7.09 2crqA1 ILE 40 H 0.28 0.59 0.10 -0.55 8.25 8.67 2crqA1 ILE 40 HA 0.18 0.04 0.34 -0.75 4.18 3.98 2crqA1 ILE 40 HB 0.09 0.11 0.07 -0.04 1.89 2.12 2crqA1 ILE 40 HG12 0.16 0.12 0.01 -0.04 1.49 1.74 2crqA1 ILE 40 HG13 0.09 -0.10 -0.11 -0.04 1.21 1.05 2crqA1 ILE 40 HG23 0.11 -0.01 -0.18 -0.04 0.93 0.81 2crqA1 ILE 40 HD13 0.18 -0.09 -0.12 -0.04 0.88 0.81 2crqA1 GLU 41 H 0.13 0.44 -0.60 -0.55 8.60 8.02 2crqA1 GLU 41 HA 0.10 -0.02 0.38 -0.75 4.29 3.99 2crqA1 GLU 41 HB2 0.09 0.27 0.17 -0.04 2.09 2.58 2crqA1 GLU 41 HB3 0.05 -0.09 0.04 -0.04 1.99 1.95 2crqA1 GLU 41 HG2 0.05 -0.07 0.00 -0.04 2.34 2.28 2crqA1 GLU 41 HG3 0.04 0.13 0.02 -0.04 2.34 2.49 2crqA1 LYS 42 H 0.10 0.46 -0.07 -0.55 8.42 8.35 2crqA1 LYS 42 HA -0.12 0.10 0.63 -0.75 4.32 4.18 2crqA1 LYS 42 HB2 -0.25 0.02 0.15 -0.04 1.87 1.74 2crqA1 LYS 42 HB3 -0.49 0.02 0.18 -0.04 1.79 1.46 2crqA1 LYS 42 HG2 -0.02 0.01 0.03 -0.04 1.46 1.43 2crqA1 LYS 42 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.41 2crqA1 LYS 42 HD2 0.42 0.04 0.05 -0.04 1.69 2.16 2crqA1 LYS 42 HD3 0.23 -0.07 0.02 -0.04 1.68 1.82 2crqA1 LYS 42 HE2 0.12 0.06 0.03 -0.04 2.99 3.15 2crqA1 LYS 42 HE3 0.18 -0.06 -0.00 -0.04 2.99 3.06 2crqA1 LYS 43 H -0.03 0.54 -0.79 -0.55 8.42 7.59 2crqA1 LYS 43 HA -0.00 -0.02 0.36 -0.75 4.32 3.90 2crqA1 LYS 43 HB2 -0.13 0.28 -0.11 -0.04 1.87 1.87 2crqA1 LYS 43 HB3 -0.04 -0.14 0.27 -0.04 1.79 1.85 2crqA1 LYS 43 HG2 -0.09 -0.09 0.05 -0.04 1.46 1.28 2crqA1 LYS 43 HG3 -0.08 -0.06 0.11 -0.04 1.46 1.39 2crqA1 LYS 43 HD2 -0.14 0.31 0.10 -0.04 1.69 1.91 2crqA1 LYS 43 HD3 -0.14 0.03 -0.07 -0.04 1.68 1.46 2crqA1 LYS 43 HE2 -0.50 -0.03 0.04 -0.04 2.99 2.46 2crqA1 LYS 43 HE3 -0.23 0.00 0.05 -0.04 2.99 2.77 2crqA1 TYR 44 H 0.11 0.22 -0.37 -0.55 8.29 7.70 2crqA1 TYR 44 HA 0.05 0.19 0.69 -0.75 4.56 4.74 2crqA1 TYR 44 HB2 0.15 0.02 -0.25 -0.04 3.06 2.94 2crqA1 TYR 44 HB3 -0.06 -0.12 -0.22 -0.04 2.98 2.54 2crqA1 TYR 44 HD2 0.10 0.06 0.03 -0.04 7.15 7.30 2crqA1 TYR 44 HE2 0.05 -0.05 -0.03 -0.04 6.85 6.77 2crqA1 HIS 45 H 0.31 0.28 0.23 -0.55 8.41 8.68 2crqA1 HIS 45 HA 0.12 0.17 0.57 -0.75 4.63 4.73 2crqA1 HIS 45 HB2 0.05 0.04 0.27 -0.04 3.26 3.58 2crqA1 HIS 45 HB3 0.05 -0.05 0.06 -0.04 3.20 3.22 2crqA1 HIS 45 HD2 0.05 0.16 0.07 -0.04 6.97 7.20 2crqA1 HIS 45 HE1 0.03 -0.03 -0.06 -0.04 7.75 7.65 2crqA1 VAL 46 H 0.16 0.42 0.37 -0.55 8.24 8.64 2crqA1 VAL 46 HA 0.03 0.15 0.71 -0.75 4.13 4.27 2crqA1 VAL 46 HB 0.26 -0.06 0.15 -0.04 2.12 2.43 2crqA1 VAL 46 HG13 0.32 -0.03 -0.24 -0.04 0.97 0.98 2crqA1 VAL 46 HG23 0.32 0.07 -0.08 -0.04 0.95 1.22 2crqA1 GLN 47 H 0.07 0.48 0.22 -0.55 8.47 8.70 2crqA1 GLN 47 HA 0.18 0.27 1.09 -0.75 4.36 5.14 2crqA1 GLN 47 HB2 0.08 0.01 0.05 -0.04 2.15 2.25 2crqA1 GLN 47 HB3 0.05 -0.02 0.30 -0.04 2.02 2.31 2crqA1 GLN 47 HG2 0.07 -0.06 -0.22 -0.04 2.40 2.15 2crqA1 GLN 47 HG3 0.09 0.09 -0.00 -0.04 2.39 2.52 2crqA1 GLN 47 HE21 0.05 0.03 -0.05 -0.04 6.97 6.96 2crqA1 GLN 47 HE22 0.02 -0.03 -0.05 -0.04 7.69 7.59 2crqA1 VAL 48 H 0.29 0.63 0.36 -0.55 8.24 8.97 2crqA1 VAL 48 HA 0.20 0.25 0.92 -0.75 4.13 4.75 2crqA1 VAL 48 HB 0.60 -0.02 0.02 -0.04 2.12 2.68 2crqA1 VAL 48 HG13 0.28 -0.02 -0.19 -0.04 0.97 1.01 2crqA1 VAL 48 HG23 0.32 -0.01 -0.18 -0.04 0.95 1.05 2crqA1 THR 49 H -0.08 0.36 0.27 -0.55 8.28 8.27 2crqA1 THR 49 HA 0.06 0.36 1.07 -0.75 4.39 5.13 2crqA1 THR 49 HB -0.05 -0.05 0.18 -0.04 4.32 4.35 2crqA1 THR 49 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 2crqA1 ILE 50 H -0.08 0.42 0.26 -0.55 8.25 8.31 2crqA1 ILE 50 HA -0.49 0.19 0.79 -0.75 4.18 3.91 2crqA1 ILE 50 HB -0.22 -0.04 0.13 -0.04 1.89 1.71 2crqA1 ILE 50 HG12 -0.42 0.02 -0.13 -0.04 1.49 0.92 2crqA1 ILE 50 HG13 -0.49 -0.01 -0.05 -0.04 1.21 0.61 2crqA1 ILE 50 HG23 -0.13 -0.02 -0.07 -0.04 0.93 0.67 2crqA1 ILE 50 HD13 -0.87 0.00 -0.05 -0.04 0.88 -0.09 2crqA1 LYS 51 H -0.16 0.41 0.42 -0.55 8.42 8.53 2crqA1 LYS 51 HA -0.05 0.19 1.00 -0.75 4.32 4.71 2crqA1 LYS 51 HB2 -0.04 -0.10 0.11 -0.04 1.87 1.80 2crqA1 LYS 51 HB3 -0.02 0.05 0.01 -0.04 1.79 1.78 2crqA1 LYS 51 HG2 -0.04 0.02 -0.09 -0.04 1.46 1.31 2crqA1 LYS 51 HG3 -0.09 0.06 -0.21 -0.04 1.46 1.17 2crqA1 LYS 51 HD2 -0.03 0.01 -0.09 -0.04 1.69 1.54 2crqA1 LYS 51 HD3 -0.02 -0.07 -0.16 -0.04 1.68 1.38 2crqA1 LYS 51 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 2crqA1 LYS 51 HE3 -0.00 0.00 -0.07 -0.04 2.99 2.88 2crqA1 ARG 52 H -0.02 0.40 0.31 -0.55 8.46 8.60 2crqA1 ARG 52 HA -0.01 0.01 1.02 -0.75 4.34 4.61 2crqA1 ARG 52 HB2 -0.01 0.45 0.26 -0.04 1.90 2.56 2crqA1 ARG 52 HB3 -0.00 -0.07 0.12 -0.04 1.80 1.81 2crqA1 ARG 52 HG2 -0.02 -0.05 -0.23 -0.04 1.67 1.32 2crqA1 ARG 52 HG3 -0.01 0.05 -0.05 -0.04 1.67 1.62 2crqA1 ARG 52 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 2crqA1 ARG 52 HD3 -0.00 -0.06 0.10 -0.04 3.22 3.22 2crqA1 ARG 53 H 0.00 0.05 0.17 -0.55 8.46 8.12 2crqA1 ARG 53 HA 0.00 0.12 0.40 -0.75 4.34 4.11 2crqA1 ARG 53 HB2 0.00 -0.03 0.01 -0.04 1.90 1.84 2crqA1 ARG 53 HB3 0.00 -0.00 0.14 -0.04 1.80 1.90 2crqA1 ARG 53 HG2 0.01 0.02 0.05 -0.04 1.67 1.71 2crqA1 ARG 53 HG3 0.01 -0.03 0.11 -0.04 1.67 1.71 2crqA1 ARG 53 HD2 0.01 0.01 0.03 -0.04 3.22 3.22 2crqA1 ARG 53 HD3 0.01 0.02 0.03 -0.04 3.22 3.23 2crqA1 LYS 54 H 0.00 0.12 0.11 -0.55 8.42 8.10 2crqA1 LYS 54 HA 0.00 0.10 0.44 -0.75 4.32 4.11 2crqA1 LYS 54 HB2 0.00 -0.02 0.17 -0.04 1.87 1.98 2crqA1 LYS 54 HB3 0.00 0.02 0.20 -0.04 1.79 1.97 2crqA1 LYS 54 HG2 0.00 0.04 -0.04 -0.04 1.46 1.42 2crqA1 LYS 54 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 2crqA1 LYS 54 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 2crqA1 LYS 54 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 2crqA1 LYS 54 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 2crqA1 LYS 54 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2crqA1 ASP 55 H 0.00 0.36 0.38 -0.55 8.40 8.60 2crqA1 ASP 55 HA 0.00 0.04 0.34 -0.75 4.63 4.27 2crqA1 ASP 55 HB2 0.00 0.09 -0.34 -0.04 2.71 2.42 2crqA1 ASP 55 HB3 0.00 0.01 0.24 -0.04 2.70 2.91 2crqA1 ALA 56 H 0.00 0.17 -0.37 -0.55 8.40 7.66 2crqA1 ALA 56 HA 0.00 0.03 0.16 -0.75 4.34 3.78 2crqA1 ALA 56 HB3 0.00 -0.02 -0.00 -0.04 1.41 1.35 2crqA1 GLU 57 H 0.01 0.07 0.08 -0.55 8.60 8.21 2crqA1 GLU 57 HA 0.01 0.20 0.52 -0.75 4.29 4.26 2crqA1 GLU 57 HB2 0.00 0.01 0.19 -0.04 2.09 2.25 2crqA1 GLU 57 HB3 0.00 0.03 0.14 -0.04 1.99 2.12 2crqA1 GLU 57 HG2 0.01 -0.08 0.09 -0.04 2.34 2.32 2crqA1 GLU 57 HG3 0.01 0.00 0.12 -0.04 2.34 2.43 2crqA1 GLN 58 H 0.01 0.83 -0.39 -0.55 8.47 8.37 2crqA1 GLN 58 HA 0.01 0.09 0.70 -0.75 4.36 4.41 2crqA1 GLN 58 HB2 0.01 -0.03 -0.16 -0.04 2.15 1.92 2crqA1 GLN 58 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 2crqA1 GLN 58 HG2 0.01 0.01 -0.80 -0.04 2.40 1.58 2crqA1 GLN 58 HG3 0.01 -0.04 -0.17 -0.04 2.39 2.15 2crqA1 GLN 58 HE21 0.01 0.52 0.39 -0.04 6.97 7.85 2crqA1 GLN 58 HE22 0.01 -0.06 0.08 -0.04 7.69 7.67 2crqA1 SER 59 H 0.01 0.09 0.11 -0.55 8.46 8.13 2crqA1 SER 59 HA 0.01 0.28 0.67 -0.75 4.49 4.70 2crqA1 SER 59 HB2 0.01 0.10 0.09 -0.04 3.95 4.10 2crqA1 SER 59 HB3 0.01 -0.12 0.05 -0.04 3.93 3.83 2crqA1 GLU 60 H 0.01 0.23 0.16 -0.55 8.60 8.45 2crqA1 GLU 60 HA 0.03 0.15 0.37 -0.75 4.29 4.08 2crqA1 GLU 60 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 2crqA1 GLU 60 HB3 0.03 0.06 -0.02 -0.04 1.99 2.02 2crqA1 GLU 60 HG2 0.02 -0.01 0.10 -0.04 2.34 2.40 2crqA1 GLU 60 HG3 0.01 0.04 0.05 -0.04 2.34 2.41 2crqA1 GLU 61 H 0.02 0.10 -0.17 -0.55 8.60 8.00 2crqA1 GLU 61 HA 0.03 0.10 0.30 -0.75 4.29 3.97 2crqA1 GLU 61 HB2 0.02 -0.06 0.01 -0.04 2.09 2.02 2crqA1 GLU 61 HB3 0.02 0.07 -0.04 -0.04 1.99 2.00 2crqA1 GLU 61 HG2 0.01 0.04 0.03 -0.04 2.34 2.39 2crqA1 GLU 61 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 2crqA1 GLU 62 H 0.02 0.21 -0.61 -0.55 8.60 7.68 2crqA1 GLU 62 HA 0.03 0.08 0.47 -0.75 4.29 4.12 2crqA1 GLU 62 HB2 0.02 0.16 0.01 -0.04 2.09 2.23 2crqA1 GLU 62 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 2crqA1 GLU 62 HG2 0.02 -0.12 0.03 -0.04 2.34 2.23 2crqA1 GLU 62 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 2crqA1 THR 63 H 0.03 0.32 -0.09 -0.55 8.28 7.98 2crqA1 THR 63 HA -0.02 0.01 0.36 -0.75 4.39 3.99 2crqA1 THR 63 HB 0.06 0.07 -0.04 -0.04 4.32 4.37 2crqA1 THR 63 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.08 2crqA1 GLU 64 H 0.08 0.36 -0.55 -0.55 8.60 7.94 2crqA1 GLU 64 HA 0.40 0.05 0.40 -0.75 4.29 4.39 2crqA1 GLU 64 HB2 0.08 0.14 0.06 -0.04 2.09 2.33 2crqA1 GLU 64 HB3 0.11 -0.02 -0.05 -0.04 1.99 1.99 2crqA1 GLU 64 HG2 0.07 0.01 -0.02 -0.04 2.34 2.35 2crqA1 GLU 64 HG3 0.13 -0.01 -0.13 -0.04 2.34 2.28 2crqA1 GLU 65 H 0.07 0.32 -0.34 -0.55 8.60 8.11 2crqA1 GLU 65 HA 0.10 0.02 0.34 -0.75 4.29 4.00 2crqA1 GLU 65 HB2 0.04 0.04 0.18 -0.04 2.09 2.31 2crqA1 GLU 65 HB3 0.05 -0.03 0.02 -0.04 1.99 1.99 2crqA1 GLU 65 HG2 0.05 -0.03 0.08 -0.04 2.34 2.40 2crqA1 GLU 65 HG3 0.04 0.11 0.29 -0.04 2.34 2.75 2crqA1 ILE 66 H 0.02 0.27 -0.13 -0.55 8.25 7.86 2crqA1 ILE 66 HA 0.04 0.02 0.26 -0.75 4.18 3.75 2crqA1 ILE 66 HB -0.20 0.07 0.01 -0.04 1.89 1.73 2crqA1 ILE 66 HG12 -0.01 0.02 0.07 -0.04 1.49 1.53 2crqA1 ILE 66 HG13 -0.01 -0.03 0.01 -0.04 1.21 1.14 2crqA1 ILE 66 HG23 0.10 -0.00 -0.18 -0.04 0.93 0.81 2crqA1 ILE 66 HD13 0.03 0.02 0.01 -0.04 0.88 0.91 2crqA1 PHE 67 H -0.01 0.22 -0.47 -0.55 8.34 7.52 2crqA1 PHE 67 HA 0.30 -0.02 0.28 -0.75 4.62 4.43 2crqA1 PHE 67 HB2 0.24 0.30 0.15 -0.04 3.15 3.79 2crqA1 PHE 67 HB3 0.52 -0.03 -0.03 -0.04 3.06 3.47 2crqA1 PHE 67 HD2 0.24 -0.01 -0.03 -0.04 7.28 7.44 2crqA1 PHE 67 HE2 0.11 -0.02 -0.18 -0.04 7.38 7.25 2crqA1 PHE 67 HZ 0.05 -0.01 -0.41 -0.04 7.32 6.91 2crqA1 ASN 68 H 0.38 0.50 -0.01 -0.55 8.53 8.85 2crqA1 ASN 68 HA 0.28 -0.03 0.38 -0.75 4.76 4.64 2crqA1 ASN 68 HB2 0.15 0.05 0.08 -0.04 2.88 3.12 2crqA1 ASN 68 HB3 0.17 -0.04 0.03 -0.04 2.79 2.91 2crqA1 ASN 68 HD21 0.12 -0.05 -0.02 -0.04 7.03 7.04 2crqA1 ASN 68 HD22 0.13 -0.06 -0.15 -0.04 7.74 7.62 2crqA1 GLN 69 H 0.14 0.66 -0.22 -0.55 8.47 8.51 2crqA1 GLN 69 HA 0.06 -0.02 0.28 -0.75 4.36 3.92 2crqA1 GLN 69 HB2 0.05 0.18 0.02 -0.04 2.15 2.36 2crqA1 GLN 69 HB3 0.03 -0.07 -0.01 -0.04 2.02 1.92 2crqA1 GLN 69 HG2 0.06 -0.04 -0.10 -0.04 2.40 2.27 2crqA1 GLN 69 HG3 0.07 0.04 -0.58 -0.04 2.39 1.87 2crqA1 GLN 69 HE21 0.02 0.02 -0.05 -0.04 6.97 6.93 2crqA1 GLN 69 HE22 0.02 -0.04 -0.05 -0.04 7.69 7.57 2crqA1 ILE 70 H 0.14 0.49 -0.55 -0.55 8.25 7.77 2crqA1 ILE 70 HA -0.03 0.07 0.58 -0.75 4.18 4.04 2crqA1 ILE 70 HB 0.16 0.19 0.13 -0.04 1.89 2.32 2crqA1 ILE 70 HG12 -0.06 -0.06 -0.09 -0.04 1.49 1.23 2crqA1 ILE 70 HG13 0.05 0.07 -0.11 -0.04 1.21 1.18 2crqA1 ILE 70 HG23 -0.31 -0.03 -0.17 -0.04 0.93 0.38 2crqA1 ILE 70 HD13 0.23 -0.03 -0.15 -0.04 0.88 0.88 2crqA1 LEU 71 H 0.14 0.51 0.10 -0.55 8.37 8.57 2crqA1 LEU 71 HA 0.05 0.03 0.32 -0.75 4.35 4.00 2crqA1 LEU 71 HB2 -0.12 0.01 0.02 -0.04 1.64 1.52 2crqA1 LEU 71 HB3 -0.02 0.05 0.00 -0.04 1.64 1.63 2crqA1 LEU 71 HG -0.06 0.05 -0.06 -0.04 1.64 1.53 2crqA1 LEU 71 HD13 -0.18 -0.05 -0.25 -0.04 0.93 0.41 2crqA1 LEU 71 HD23 -0.30 -0.02 -0.03 -0.04 0.89 0.50 2crqA1 GLN 72 H 0.04 0.49 -0.56 -0.55 8.47 7.90 2crqA1 GLN 72 HA 0.02 0.02 0.37 -0.75 4.36 4.02 2crqA1 GLN 72 HB2 0.03 0.15 -0.03 -0.04 2.15 2.27 2crqA1 GLN 72 HB3 0.02 -0.05 0.02 -0.04 2.02 1.96 2crqA1 GLN 72 HG2 0.05 -0.04 -0.03 -0.04 2.40 2.34 2crqA1 GLN 72 HG3 0.07 0.13 -0.17 -0.04 2.39 2.38 2crqA1 GLN 72 HE21 0.07 -0.04 -0.22 -0.04 6.97 6.74 2crqA1 GLN 72 HE22 0.05 -0.04 -0.09 -0.04 7.69 7.56 2crqA1 THR 73 H -0.01 0.33 -0.67 -0.55 8.28 7.38 2crqA1 THR 73 HA -0.02 0.13 0.76 -0.75 4.39 4.51 2crqA1 THR 73 HB -0.05 -0.06 0.07 -0.04 4.32 4.24 2crqA1 THR 73 HG23 -0.04 -0.01 0.00 -0.04 1.22 1.13 2crqA1 MET 74 H -0.02 0.17 -0.20 -0.55 8.47 7.88 2crqA1 MET 74 HA -0.03 0.17 0.87 -0.75 4.52 4.78 2crqA1 MET 74 HB2 -0.02 -0.10 0.16 -0.04 2.15 2.15 2crqA1 MET 74 HB3 -0.03 0.06 -0.04 -0.04 2.03 1.98 2crqA1 MET 74 HG2 -0.06 0.06 -0.03 -0.04 2.63 2.56 2crqA1 MET 74 HG3 -0.00 -0.01 -0.04 -0.04 2.56 2.47 2crqA1 MET 74 HE3 -0.18 0.02 -0.10 -0.04 2.10 1.79 2crqA1 PRO 75 HA -0.01 0.15 0.52 -0.51 4.44 4.58 2crqA1 PRO 75 HB2 0.00 -0.02 -0.00 -0.04 2.28 2.21 2crqA1 PRO 75 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 2crqA1 PRO 75 HG2 -0.01 -0.03 -0.07 -0.04 2.03 1.89 2crqA1 PRO 75 HG3 0.00 0.13 -0.04 -0.04 2.03 2.08 2crqA1 PRO 75 HD2 -0.01 0.21 -0.57 -0.04 3.68 3.26 2crqA1 PRO 75 HD3 -0.01 0.02 -0.75 -0.04 3.65 2.87 2crqA1 ASP 76 H -0.03 0.09 -0.34 -0.55 8.40 7.58 2crqA1 ASP 76 HA -0.04 0.25 0.86 -0.75 4.63 4.95 2crqA1 ASP 76 HB2 -0.02 0.03 -0.01 -0.04 2.71 2.67 2crqA1 ASP 76 HB3 -0.02 -0.18 0.09 -0.04 2.70 2.54 2crqA1 ILE 77 H -0.05 0.08 -0.26 -0.55 8.25 7.47 2crqA1 ILE 77 HA -0.16 0.23 0.96 -0.75 4.18 4.45 2crqA1 ILE 77 HB -0.02 0.01 -0.01 -0.04 1.89 1.83 2crqA1 ILE 77 HG12 0.00 0.02 -0.36 -0.04 1.49 1.11 2crqA1 ILE 77 HG13 0.04 0.03 0.07 -0.04 1.21 1.30 2crqA1 ILE 77 HG23 -0.03 0.00 0.04 -0.04 0.93 0.90 2crqA1 ILE 77 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.80 2crqA1 ALA 78 H -0.06 0.41 0.24 -0.55 8.40 8.44 2crqA1 ALA 78 HA -0.06 0.27 0.93 -0.75 4.34 4.73 2crqA1 ALA 78 HB3 0.07 -0.03 0.01 -0.04 1.41 1.42 2crqA1 THR 79 H -0.01 0.47 0.30 -0.55 8.28 8.50 2crqA1 THR 79 HA -0.07 0.18 0.72 -0.75 4.39 4.47 2crqA1 THR 79 HB -0.03 0.11 -0.22 -0.04 4.32 4.14 2crqA1 THR 79 HG23 -0.01 -0.00 -0.34 -0.04 1.22 0.83 2crqA1 PHE 80 H 0.03 0.18 0.07 -0.55 8.34 8.07 2crqA1 PHE 80 HA -0.37 0.12 0.45 -0.75 4.62 4.06 2crqA1 PHE 80 HB2 -0.10 0.00 0.16 -0.04 3.15 3.17 2crqA1 PHE 80 HB3 -0.17 -0.02 0.05 -0.04 3.06 2.89 2crqA1 PHE 80 HD2 -0.24 0.04 -0.02 -0.04 7.28 7.02 2crqA1 PHE 80 HE2 -0.18 -0.01 -0.05 -0.04 7.38 7.10 2crqA1 PHE 80 HZ 0.09 -0.06 -0.16 -0.04 7.32 7.15 2crqA1 SER 81 H -0.15 0.50 0.54 -0.55 8.46 8.80 2crqA1 SER 81 HA -0.00 0.01 0.26 -0.75 4.49 4.00 2crqA1 SER 81 HB2 -0.04 -0.08 -0.05 -0.04 3.95 3.74 2crqA1 SER 81 HB3 -0.02 -0.01 -0.27 -0.04 3.93 3.58 2crqA1 SER 82 H -0.06 0.27 -0.16 -0.55 8.46 7.96 2crqA1 SER 82 HA -0.02 0.17 0.90 -0.75 4.49 4.78 2crqA1 SER 82 HB2 0.02 -0.03 -0.14 -0.04 3.95 3.76 2crqA1 SER 82 HB3 -0.03 -0.11 0.12 -0.04 3.93 3.88 2crqA1 ARG 83 H -0.07 0.16 0.04 -0.55 8.46 8.03 2crqA1 ARG 83 HA -0.31 0.01 0.36 -0.75 4.34 3.65 2crqA1 ARG 83 HB2 -0.11 -0.05 0.10 -0.04 1.90 1.80 2crqA1 ARG 83 HB3 -0.18 0.08 -0.01 -0.04 1.80 1.65 2crqA1 ARG 83 HG2 -0.14 0.04 0.09 -0.04 1.67 1.61 2crqA1 ARG 83 HG3 -0.12 -0.02 0.05 -0.04 1.67 1.54 2crqA1 ARG 83 HD2 -0.22 -0.01 0.04 -0.04 3.22 2.99 2crqA1 ARG 83 HD3 -0.47 0.03 0.09 -0.04 3.22 2.83 2crqA1 PRO 84 HA -0.27 0.34 0.61 -0.51 4.44 4.61 2crqA1 PRO 84 HB2 -0.28 -0.02 -0.07 -0.04 2.28 1.87 2crqA1 PRO 84 HB3 -1.27 0.00 0.03 -0.04 2.02 0.74 2crqA1 PRO 84 HG2 -0.31 -0.01 0.10 -0.04 2.03 1.77 2crqA1 PRO 84 HG3 -0.58 0.01 0.07 -0.04 2.03 1.49 2crqA1 PRO 84 HD2 -0.54 0.05 0.23 -0.04 3.68 3.38 2crqA1 PRO 84 HD3 -0.64 0.12 0.18 -0.04 3.65 3.26 2crqA1 LYS 85 H -0.05 0.33 0.36 -0.55 8.42 8.50 2crqA1 LYS 85 HA -0.03 0.16 0.84 -0.75 4.32 4.53 2crqA1 LYS 85 HB2 -0.02 -0.06 0.10 -0.04 1.87 1.85 2crqA1 LYS 85 HB3 -0.05 0.12 -0.15 -0.04 1.79 1.67 2crqA1 LYS 85 HG2 -0.00 -0.11 -0.36 -0.04 1.46 0.95 2crqA1 LYS 85 HG3 -0.01 -0.00 -0.09 -0.04 1.46 1.31 2crqA1 LYS 85 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.63 2crqA1 LYS 85 HD3 -0.05 0.09 0.19 -0.04 1.68 1.87 2crqA1 LYS 85 HE2 -0.01 0.06 -0.05 -0.04 2.99 2.95 2crqA1 LYS 85 HE3 0.01 -0.19 0.06 -0.04 2.99 2.83 2crqA1 ALA 86 H 0.00 0.15 0.15 -0.55 8.40 8.15 2crqA1 ALA 86 HA 0.04 0.24 0.75 -0.75 4.34 4.62 2crqA1 ALA 86 HB3 0.01 0.00 0.13 -0.04 1.41 1.51 2crqA1 ILE 87 H 0.03 0.70 0.44 -0.55 8.25 8.87 2crqA1 ILE 87 HA 0.01 0.18 0.90 -0.75 4.18 4.52 2crqA1 ILE 87 HB 0.01 -0.05 0.06 -0.04 1.89 1.87 2crqA1 ILE 87 HG12 0.04 -0.04 -0.35 -0.04 1.49 1.10 2crqA1 ILE 87 HG13 0.02 -0.06 -0.43 -0.04 1.21 0.70 2crqA1 ILE 87 HG23 0.02 0.02 -0.15 -0.04 0.93 0.78 2crqA1 ILE 87 HD13 0.02 0.02 -0.20 -0.04 0.88 0.68 2crqA1 ARG 88 H 0.01 0.23 0.15 -0.55 8.46 8.29 2crqA1 ARG 88 HA 0.00 0.09 0.33 -0.75 4.34 4.02 2crqA1 ARG 88 HB2 0.01 0.13 -0.17 -0.04 1.90 1.83 2crqA1 ARG 88 HB3 0.00 0.03 0.21 -0.04 1.80 2.01 2crqA1 ARG 88 HG2 0.00 0.03 0.02 -0.04 1.67 1.68 2crqA1 ARG 88 HG3 0.01 -0.02 -0.20 -0.04 1.67 1.42 2crqA1 ARG 88 HD2 0.00 0.03 -0.06 -0.04 3.22 3.14 2crqA1 ARG 88 HD3 -0.00 0.00 -0.06 -0.04 3.22 3.12 2crqA1 GLY 89 H 0.01 0.09 -0.36 -0.55 8.43 7.62 2crqA1 GLY 89 HA2 0.00 0.05 0.25 -0.51 4.01 3.81 2crqA1 GLY 89 HA3 0.00 0.18 0.66 -0.51 4.01 4.35 2crqA1 GLY 90 H 0.01 0.33 -0.60 -0.55 8.43 7.62 2crqA1 GLY 90 HA2 0.02 -0.06 0.30 -0.51 4.01 3.76 2crqA1 GLY 90 HA3 0.01 0.19 0.77 -0.51 4.01 4.47 2crqA1 THR 91 H 0.01 0.18 -0.44 -0.55 8.28 7.48 2crqA1 THR 91 HA 0.00 0.01 0.36 -0.75 4.39 4.01 2crqA1 THR 91 HB 0.00 -0.00 0.12 -0.04 4.32 4.40 2crqA1 THR 91 HG23 0.00 -0.01 0.04 -0.04 1.22 1.22 2crqA1 ALA 92 H 0.01 0.23 -0.44 -0.55 8.40 7.65 2crqA1 ALA 92 HA -0.00 0.15 0.76 -0.75 4.34 4.50 2crqA1 ALA 92 HB3 -0.01 -0.03 0.03 -0.04 1.41 1.36 2crqA1 SER 93 H 0.03 0.45 0.31 -0.55 8.46 8.70 2crqA1 SER 93 HA 0.10 0.22 1.11 -0.75 4.49 5.17 2crqA1 SER 93 HB2 0.18 -0.01 -0.19 -0.04 3.95 3.89 2crqA1 SER 93 HB3 0.37 -0.07 0.02 -0.04 3.93 4.21 2crqA1 MET 94 H 0.09 0.34 0.33 -0.55 8.47 8.69 2crqA1 MET 94 HA 0.17 0.38 1.21 -0.75 4.52 5.53 2crqA1 MET 94 HB2 0.05 -0.09 -0.06 -0.04 2.15 2.01 2crqA1 MET 94 HB3 0.04 -0.03 0.07 -0.04 2.03 2.06 2crqA1 MET 94 HG2 0.07 0.10 0.07 -0.04 2.63 2.83 2crqA1 MET 94 HG3 0.06 -0.01 -0.01 -0.04 2.56 2.56 2crqA1 MET 94 HE3 0.03 0.01 -0.17 -0.04 2.10 1.92 2crqA1 CYS 95 H 0.15 0.69 0.41 -0.55 8.50 9.21 2crqA1 CYS 95 HA -0.06 0.23 0.60 -0.75 4.58 4.59 2crqA1 CYS 95 HB2 -0.27 0.17 0.14 -0.04 2.97 2.96 2crqA1 CYS 95 HB3 -0.56 -0.07 -0.28 -0.04 2.97 2.02 2crqA1 VAL 96 H -0.10 0.30 0.26 -0.55 8.24 8.15 2crqA1 VAL 96 HA 0.21 0.41 1.12 -0.75 4.13 5.12 2crqA1 VAL 96 HB 0.06 -0.09 -0.03 -0.04 2.12 2.03 2crqA1 VAL 96 HG13 0.21 0.06 -0.14 -0.04 0.97 1.06 2crqA1 VAL 96 HG23 0.10 0.02 -0.22 -0.04 0.95 0.80 2crqA1 PHE 97 H 0.32 0.48 0.34 -0.55 8.34 8.94 2crqA1 PHE 97 HA -0.03 0.14 1.17 -0.75 4.62 5.14 2crqA1 PHE 97 HB2 0.06 -0.00 0.15 -0.04 3.15 3.31 2crqA1 PHE 97 HB3 -0.02 0.07 0.05 -0.04 3.06 3.11 2crqA1 PHE 97 HD2 -0.02 0.06 -0.14 -0.04 7.28 7.13 2crqA1 PHE 97 HE2 -0.02 -0.04 -0.16 -0.04 7.38 7.12 2crqA1 PHE 97 HZ 0.18 -0.00 -0.09 -0.04 7.32 7.37 2crqA1 ARG 98 H 0.01 0.32 0.37 -0.55 8.46 8.60 2crqA1 ARG 98 HA -0.06 0.27 0.89 -0.75 4.34 4.69 2crqA1 ARG 98 HB2 -0.11 0.02 0.15 -0.04 1.90 1.92 2crqA1 ARG 98 HB3 -0.15 -0.06 -0.11 -0.04 1.80 1.44 2crqA1 ARG 98 HG2 -0.02 -0.10 -0.04 -0.04 1.67 1.47 2crqA1 ARG 98 HG3 0.01 0.30 -0.25 -0.04 1.67 1.69 2crqA1 ARG 98 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 2crqA1 ARG 98 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 2crqA1 HIS 99 H 0.07 0.13 0.17 -0.55 8.41 8.23 2crqA1 HIS 99 HA 0.01 0.33 0.78 -0.75 4.63 4.99 2crqA1 HIS 99 HB2 -0.01 0.10 0.15 -0.04 3.26 3.46 2crqA1 HIS 99 HB3 -0.01 -0.06 0.03 -0.04 3.20 3.12 2crqA1 HIS 99 HD2 0.00 0.05 0.09 -0.04 6.97 7.07 2crqA1 HIS 99 HE1 0.00 0.01 -0.00 -0.04 7.75 7.71 2crqA1 LEU 100 H -0.70 0.31 -0.03 -0.55 8.37 7.41 2crqA1 LEU 100 HA -0.04 -0.05 0.37 -0.75 4.35 3.88 2crqA1 LEU 100 HB2 -0.29 0.15 0.10 -0.04 1.64 1.56 2crqA1 LEU 100 HB3 -0.06 -0.04 0.06 -0.04 1.64 1.56 2crqA1 LEU 100 HG -0.11 -0.02 -0.32 -0.04 1.64 1.15 2crqA1 LEU 100 HD13 -0.08 0.10 -0.11 -0.04 0.93 0.80 2crqA1 LEU 100 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 2crqA1 SER 101 H 0.04 0.18 0.24 -0.55 8.46 8.37 2crqA1 SER 101 HA 0.09 0.08 0.28 -0.75 4.49 4.19 2crqA1 SER 101 HB2 0.04 -0.01 0.09 -0.04 3.95 4.03 2crqA1 SER 101 HB3 0.04 0.04 0.14 -0.04 3.93 4.11 2crqA1 LYS 102 H 0.03 -0.09 -0.69 -0.55 8.42 7.12 2crqA1 LYS 102 HA 0.03 0.10 0.58 -0.75 4.32 4.26 2crqA1 LYS 102 HB2 0.01 -0.04 -0.02 -0.04 1.87 1.78 2crqA1 LYS 102 HB3 0.01 0.03 -0.13 -0.04 1.79 1.66 2crqA1 LYS 102 HG2 0.01 0.02 -0.07 -0.04 1.46 1.37 2crqA1 LYS 102 HG3 0.01 -0.10 0.02 -0.04 1.46 1.35 2crqA1 LYS 102 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 2crqA1 LYS 102 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 2crqA1 LYS 102 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.90 2crqA1 LYS 102 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2crqA1 LYS 103 H 0.02 0.09 0.07 -0.55 8.42 8.05 2crqA1 LYS 103 HA 0.05 0.16 0.42 -0.75 4.32 4.19 2crqA1 LYS 103 HB2 0.02 -0.00 0.14 -0.04 1.87 1.99 2crqA1 LYS 103 HB3 0.02 -0.03 0.22 -0.04 1.79 1.96 2crqA1 LYS 103 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 2crqA1 LYS 103 HG3 0.02 0.03 -0.00 -0.04 1.46 1.47 2crqA1 LYS 103 HD2 0.03 0.07 -0.03 -0.04 1.69 1.72 2crqA1 LYS 103 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 2crqA1 LYS 103 HE2 0.01 0.01 -0.06 -0.04 2.99 2.92 2crqA1 LYS 103 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2crqA1 GLU 104 H 0.03 0.84 0.00 -0.55 8.60 8.93 2crqA1 GLU 104 HA 0.01 0.11 0.86 -0.75 4.29 4.52 2crqA1 GLU 104 HB2 -0.01 -0.02 -0.05 -0.04 2.09 1.98 2crqA1 GLU 104 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 2crqA1 GLU 104 HG2 0.00 0.05 -0.03 -0.04 2.34 2.33 2crqA1 GLU 104 HG3 0.01 -0.07 -0.36 -0.04 2.34 1.87 2crqA1 GLU 105 H 0.02 0.20 0.00 -0.55 8.60 8.27 2crqA1 GLU 105 HA 0.00 0.35 1.02 -0.75 4.29 4.91 2crqA1 GLU 105 HB2 0.04 -0.04 0.15 -0.04 2.09 2.20 2crqA1 GLU 105 HB3 0.05 0.04 0.11 -0.04 1.99 2.14 2crqA1 GLU 105 HG2 0.16 0.08 0.05 -0.04 2.34 2.60 2crqA1 GLU 105 HG3 0.10 -0.07 -0.45 -0.04 2.34 1.88 2crqA1 LYS 106 H -0.01 0.34 0.05 -0.55 8.42 8.25 2crqA1 LYS 106 HA 0.00 0.19 0.73 -0.75 4.32 4.49 2crqA1 LYS 106 HB2 -0.00 -0.01 0.02 -0.04 1.87 1.83 2crqA1 LYS 106 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.82 2crqA1 LYS 106 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.45 2crqA1 LYS 106 HG3 -0.00 0.02 0.17 -0.04 1.46 1.60 2crqA1 LYS 106 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 2crqA1 LYS 106 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2crqA1 LYS 106 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2crqA1 LYS 106 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.96 2crqA1 SER 107 H 0.01 0.18 -0.56 -0.55 8.46 7.55 2crqA1 SER 107 HA 0.00 0.13 0.89 -0.75 4.49 4.75 2crqA1 SER 107 HB2 0.00 -0.03 -0.17 -0.04 3.95 3.72 2crqA1 SER 107 HB3 0.02 0.02 0.04 -0.04 3.93 3.98 2crqA1 GLY 108 H 0.00 0.11 0.09 -0.55 8.43 8.09 2crqA1 GLY 108 HA2 0.00 -0.03 0.29 -0.51 4.01 3.77 2crqA1 GLY 108 HA3 0.01 0.22 0.81 -0.51 4.01 4.53 2crqA1 PRO 109 HA 0.00 0.03 0.41 -0.51 4.44 4.37 2crqA1 PRO 109 HB2 0.00 0.06 -0.13 -0.04 2.28 2.18 2crqA1 PRO 109 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 2crqA1 PRO 109 HG2 0.01 0.04 0.01 -0.04 2.03 2.04 2crqA1 PRO 109 HG3 0.00 0.03 0.04 -0.04 2.03 2.07 2crqA1 PRO 109 HD2 0.01 0.18 0.25 -0.04 3.68 4.07 2crqA1 PRO 109 HD3 0.00 0.09 0.16 -0.04 3.65 3.86 2crqA1 SER 110 H 0.00 0.08 0.08 -0.55 8.46 8.08 2crqA1 SER 110 HA 0.01 0.09 0.32 -0.75 4.49 4.15 2crqA1 SER 110 HB2 0.00 -0.06 0.16 -0.04 3.95 4.02 2crqA1 SER 110 HB3 0.00 0.04 0.03 -0.04 3.93 3.96 2crqA1 SER 111 H 0.01 0.29 0.33 -0.55 8.46 8.54 2crqA1 SER 111 HA 0.01 -0.05 0.33 -0.75 4.49 4.02 2crqA1 SER 111 HB2 0.02 0.11 0.15 -0.04 3.95 4.19 2crqA1 SER 111 HB3 0.02 -0.02 0.15 -0.04 3.93 4.04 2crqA1 GLY 112 H 0.00 0.15 0.12 -0.55 8.43 8.16 2crqA1 GLY 112 HA2 0.01 0.15 0.44 -0.51 4.01 4.10 2crqA1 GLY 112 HA3 0.00 0.08 0.15 -0.51 4.01 3.74