============================================================================= 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 3.903 -2.481 5.020 -99.200 -91.000 HIS 27 0.900 3.855 -17.075 -0.370 -99.200 -91.000 TRP 39 1.040 -8.824 -0.657 7.073 -99.200 -91.000 TRP6 39 1.020 -6.525 -1.019 7.457 -99.200 -91.000 TYR 44 0.840 -13.433 3.719 7.687 -99.200 -91.000 HIS 45 0.900 -7.745 10.389 4.192 -99.200 -91.000 PHE 67 1.000 5.157 3.895 -0.174 -99.200 -91.000 PHE 80 1.000 1.041 6.172 -4.875 -99.200 -91.000 PHE 97 1.000 -1.507 3.518 -1.006 -99.200 -91.000 HIS 99 0.900 -13.497 5.688 -4.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2crqA16 GLY 1 HA2 -0.00 -0.05 0.21 -0.51 4.01 3.66 2crqA16 GLY 1 HA3 -0.00 -0.07 0.19 -0.51 4.01 3.62 2crqA16 SER 2 H 0.00 0.13 0.11 -0.55 8.46 8.16 2crqA16 SER 2 HA 0.00 0.15 0.89 -0.75 4.49 4.77 2crqA16 SER 2 HB2 0.00 -0.01 -0.00 -0.04 3.95 3.89 2crqA16 SER 2 HB3 0.00 0.06 0.01 -0.04 3.93 3.96 2crqA16 SER 3 H 0.00 -0.04 0.17 -0.55 8.46 8.04 2crqA16 SER 3 HA 0.00 0.24 0.93 -0.75 4.49 4.92 2crqA16 SER 3 HB2 0.00 -0.10 0.11 -0.04 3.95 3.92 2crqA16 SER 3 HB3 0.00 -0.00 -0.02 -0.04 3.93 3.87 2crqA16 GLY 4 H 0.00 -0.05 0.17 -0.55 8.43 8.00 2crqA16 GLY 4 HA2 0.00 0.04 0.33 -0.51 4.01 3.87 2crqA16 GLY 4 HA3 0.00 0.00 0.31 -0.51 4.01 3.82 2crqA16 SER 5 H 0.00 0.11 0.08 -0.55 8.46 8.10 2crqA16 SER 5 HA 0.00 0.20 0.96 -0.75 4.49 4.89 2crqA16 SER 5 HB2 0.00 0.04 -0.01 -0.04 3.95 3.94 2crqA16 SER 5 HB3 0.00 -0.06 0.18 -0.04 3.93 4.01 2crqA16 SER 6 H 0.00 0.15 -0.01 -0.55 8.46 8.05 2crqA16 SER 6 HA 0.00 -0.01 0.35 -0.75 4.49 4.08 2crqA16 SER 6 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 2crqA16 SER 6 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.91 2crqA16 GLY 7 H 0.00 0.15 0.24 -0.55 8.43 8.28 2crqA16 GLY 7 HA2 -0.00 0.25 0.97 -0.51 4.01 4.72 2crqA16 GLY 7 HA3 0.00 -0.02 0.36 -0.51 4.01 3.84 2crqA16 PRO 8 HA -0.02 0.14 0.37 -0.51 4.44 4.42 2crqA16 PRO 8 HB2 -0.01 0.02 0.06 -0.04 2.28 2.31 2crqA16 PRO 8 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2crqA16 PRO 8 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.98 2crqA16 PRO 8 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 2crqA16 PRO 8 HD2 -0.00 0.07 0.23 -0.04 3.68 3.94 2crqA16 PRO 8 HD3 -0.00 0.18 0.17 -0.04 3.65 3.95 2crqA16 LYS 9 H -0.00 -0.09 -0.84 -0.55 8.42 6.93 2crqA16 LYS 9 HA 0.00 -0.06 0.32 -0.75 4.32 3.83 2crqA16 LYS 9 HB2 0.01 -0.07 0.05 -0.04 1.87 1.82 2crqA16 LYS 9 HB3 0.01 0.05 0.04 -0.04 1.79 1.85 2crqA16 LYS 9 HG2 0.02 -0.03 -0.05 -0.04 1.46 1.35 2crqA16 LYS 9 HG3 0.01 0.07 -0.09 -0.04 1.46 1.41 2crqA16 LYS 9 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 2crqA16 LYS 9 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 2crqA16 LYS 9 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2crqA16 LYS 9 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 2crqA16 THR 10 H 0.00 0.09 0.24 -0.55 8.28 8.07 2crqA16 THR 10 HA 0.00 0.14 0.89 -0.75 4.39 4.67 2crqA16 THR 10 HB -0.04 0.15 -0.01 -0.04 4.32 4.39 2crqA16 THR 10 HG23 -0.01 -0.05 0.05 -0.04 1.22 1.17 2crqA16 GLY 11 H 0.06 0.16 0.13 -0.55 8.43 8.22 2crqA16 GLY 11 HA2 0.05 0.11 0.74 -0.51 4.01 4.39 2crqA16 GLY 11 HA3 0.10 0.02 0.38 -0.51 4.01 4.00 2crqA16 PRO 12 HA 0.05 0.06 0.44 -0.51 4.44 4.48 2crqA16 PRO 12 HB2 0.04 0.06 -0.08 -0.04 2.28 2.26 2crqA16 PRO 12 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 2crqA16 PRO 12 HG2 0.05 0.02 0.01 -0.04 2.03 2.07 2crqA16 PRO 12 HG3 0.03 0.02 0.06 -0.04 2.03 2.09 2crqA16 PRO 12 HD2 0.08 0.08 0.22 -0.04 3.68 4.02 2crqA16 PRO 12 HD3 0.04 0.12 0.19 -0.04 3.65 3.96 2crqA16 THR 13 H 0.05 0.08 0.14 -0.55 8.28 8.00 2crqA16 THR 13 HA 0.15 0.19 0.59 -0.75 4.39 4.56 2crqA16 THR 13 HB 0.04 -0.08 0.24 -0.04 4.32 4.49 2crqA16 THR 13 HG23 0.08 0.03 -0.00 -0.04 1.22 1.29 2crqA16 MET 14 H 0.35 0.31 0.29 -0.55 8.47 8.87 2crqA16 MET 14 HA -0.00 0.15 0.86 -0.75 4.52 4.77 2crqA16 MET 14 HB2 -0.30 0.06 0.03 -0.04 2.15 1.90 2crqA16 MET 14 HB3 -0.18 -0.08 0.06 -0.04 2.03 1.79 2crqA16 MET 14 HG2 -0.04 -0.02 -0.09 -0.04 2.63 2.43 2crqA16 MET 14 HG3 0.02 0.05 -0.36 -0.04 2.56 2.23 2crqA16 MET 14 HE3 -0.22 0.03 -0.01 -0.04 2.10 1.87 2crqA16 THR 15 H -0.11 0.16 0.12 -0.55 8.28 7.90 2crqA16 THR 15 HA -0.03 0.21 0.95 -0.75 4.39 4.76 2crqA16 THR 15 HB -0.06 -0.07 0.09 -0.04 4.32 4.24 2crqA16 THR 15 HG23 -0.03 0.08 -0.05 -0.04 1.22 1.18 2crqA16 LYS 16 H -0.28 0.42 0.12 -0.55 8.42 8.13 2crqA16 LYS 16 HA -0.46 0.10 0.75 -0.75 4.32 3.96 2crqA16 LYS 16 HB2 -1.12 0.02 -0.02 -0.04 1.87 0.71 2crqA16 LYS 16 HB3 -1.79 -0.02 0.01 -0.04 1.79 -0.06 2crqA16 LYS 16 HG2 -0.85 -0.02 -0.13 -0.04 1.46 0.42 2crqA16 LYS 16 HG3 -2.59 0.04 -0.06 -0.04 1.46 -1.19 2crqA16 LYS 16 HD2 -0.86 -0.01 -0.03 -0.04 1.69 0.75 2crqA16 LYS 16 HD3 -0.59 0.01 -0.10 -0.04 1.68 0.96 2crqA16 LYS 16 HE2 -0.34 -0.02 -0.06 -0.04 2.99 2.53 2crqA16 LYS 16 HE3 -0.70 -0.02 -0.15 -0.04 2.99 2.08 2crqA16 GLU 17 H -0.28 0.20 0.18 -0.55 8.60 8.16 2crqA16 GLU 17 HA -0.04 0.13 1.03 -0.75 4.29 4.65 2crqA16 GLU 17 HB2 -0.06 -0.04 0.11 -0.04 2.09 2.06 2crqA16 GLU 17 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.95 2crqA16 GLU 17 HG2 -0.03 0.02 -0.01 -0.04 2.34 2.28 2crqA16 GLU 17 HG3 -0.08 0.04 -0.49 -0.04 2.34 1.76 2crqA16 LEU 18 H 0.09 0.63 0.12 -0.55 8.37 8.65 2crqA16 LEU 18 HA 0.21 0.17 0.98 -0.75 4.35 4.95 2crqA16 LEU 18 HB2 0.36 0.00 -0.15 -0.04 1.64 1.81 2crqA16 LEU 18 HB3 0.31 -0.09 -0.01 -0.04 1.64 1.82 2crqA16 LEU 18 HG 0.44 -0.01 -0.09 -0.04 1.64 1.94 2crqA16 LEU 18 HD13 0.37 0.03 -0.04 -0.04 0.93 1.25 2crqA16 LEU 18 HD23 0.22 -0.00 -0.09 -0.04 0.89 0.97 2crqA16 VAL 19 H 0.19 0.25 0.17 -0.55 8.24 8.29 2crqA16 VAL 19 HA -0.14 0.23 1.01 -0.75 4.13 4.48 2crqA16 VAL 19 HB 0.04 -0.02 0.07 -0.04 2.12 2.17 2crqA16 VAL 19 HG13 -0.03 -0.00 -0.02 -0.04 0.97 0.88 2crqA16 VAL 19 HG23 0.01 -0.01 -0.37 -0.04 0.95 0.54 2crqA16 PHE 20 H -0.45 0.54 0.31 -0.55 8.34 8.19 2crqA16 PHE 20 HA 0.01 0.10 0.55 -0.75 4.62 4.53 2crqA16 PHE 20 HB2 -0.00 -0.04 0.12 -0.04 3.15 3.18 2crqA16 PHE 20 HB3 0.01 0.14 -0.04 -0.04 3.06 3.13 2crqA16 PHE 20 HD2 -0.00 0.15 -0.38 -0.04 7.28 7.01 2crqA16 PHE 20 HE2 -0.04 0.01 -0.18 -0.04 7.38 7.12 2crqA16 PHE 20 HZ -0.08 0.02 -0.17 -0.04 7.32 7.05 2crqA16 SER 21 H 0.20 0.12 0.16 -0.55 8.46 8.40 2crqA16 SER 21 HA 0.02 0.36 0.87 -0.75 4.49 4.98 2crqA16 SER 21 HB2 0.05 0.05 0.10 -0.04 3.95 4.11 2crqA16 SER 21 HB3 0.07 -0.03 0.01 -0.04 3.93 3.94 2crqA16 SER 22 H 0.03 0.44 0.17 -0.55 8.46 8.56 2crqA16 SER 22 HA 0.08 0.15 0.48 -0.75 4.49 4.44 2crqA16 SER 22 HB2 0.01 0.03 0.08 -0.04 3.95 4.04 2crqA16 SER 22 HB3 0.00 0.03 -0.02 -0.04 3.93 3.90 2crqA16 ASN 23 H 0.05 0.04 -0.31 -0.55 8.53 7.76 2crqA16 ASN 23 HA 0.03 0.19 0.56 -0.75 4.76 4.79 2crqA16 ASN 23 HB2 0.03 -0.04 0.08 -0.04 2.88 2.91 2crqA16 ASN 23 HB3 0.02 0.03 0.19 -0.04 2.79 2.98 2crqA16 ASN 23 HD21 0.02 0.02 0.03 -0.04 7.03 7.05 2crqA16 ASN 23 HD22 0.01 -0.01 0.00 -0.04 7.74 7.71 2crqA16 ILE 24 H 0.05 0.30 -0.87 -0.55 8.25 7.18 2crqA16 ILE 24 HA 0.01 0.05 0.68 -0.75 4.18 4.17 2crqA16 ILE 24 HB 0.04 0.07 0.01 -0.04 1.89 1.97 2crqA16 ILE 24 HG12 -0.08 0.10 -0.14 -0.04 1.49 1.32 2crqA16 ILE 24 HG13 -0.04 -0.09 0.06 -0.04 1.21 1.09 2crqA16 ILE 24 HG23 -0.03 0.01 -0.04 -0.04 0.93 0.83 2crqA16 ILE 24 HD13 -0.26 -0.00 -0.18 -0.04 0.88 0.40 2crqA16 GLY 25 H 0.00 0.11 0.18 -0.55 8.43 8.17 2crqA16 GLY 25 HA2 0.02 0.20 0.50 -0.51 4.01 4.23 2crqA16 GLY 25 HA3 0.04 0.02 0.37 -0.51 4.01 3.93 2crqA16 GLN 26 H 0.03 0.22 0.18 -0.55 8.47 8.35 2crqA16 GLN 26 HA -0.06 0.15 0.40 -0.75 4.36 4.10 2crqA16 GLN 26 HB2 -0.05 0.05 0.13 -0.04 2.15 2.25 2crqA16 GLN 26 HB3 -0.14 -0.00 0.07 -0.04 2.02 1.90 2crqA16 GLN 26 HG2 -0.10 0.05 -0.01 -0.04 2.40 2.29 2crqA16 GLN 26 HG3 -0.14 0.00 -0.08 -0.04 2.39 2.13 2crqA16 GLN 26 HE21 -0.04 -0.02 0.01 -0.04 6.97 6.89 2crqA16 GLN 26 HE22 -0.03 0.05 -0.02 -0.04 7.69 7.64 2crqA16 HIS 27 H 0.13 0.05 -0.16 -0.55 8.41 7.88 2crqA16 HIS 27 HA -0.04 0.15 0.39 -0.75 4.63 4.38 2crqA16 HIS 27 HB2 -0.03 -0.07 0.04 -0.04 3.26 3.17 2crqA16 HIS 27 HB3 -0.03 0.08 0.01 -0.04 3.20 3.22 2crqA16 HIS 27 HD2 -0.02 -0.10 0.06 -0.04 6.97 6.86 2crqA16 HIS 27 HE1 -0.02 0.04 0.00 -0.04 7.75 7.74 2crqA16 ASP 28 H 0.04 0.03 -0.37 -0.55 8.40 7.55 2crqA16 ASP 28 HA -0.03 0.17 0.61 -0.75 4.63 4.63 2crqA16 ASP 28 HB2 -0.01 -0.06 0.08 -0.04 2.71 2.69 2crqA16 ASP 28 HB3 -0.06 0.03 0.05 -0.04 2.70 2.69 2crqA16 LEU 29 H -0.08 0.68 0.00 -0.55 8.37 8.43 2crqA16 LEU 29 HA -0.25 -0.00 0.31 -0.75 4.35 3.66 2crqA16 LEU 29 HB2 -0.12 0.07 -0.04 -0.04 1.64 1.51 2crqA16 LEU 29 HB3 -0.09 0.03 -0.01 -0.04 1.64 1.53 2crqA16 LEU 29 HG -0.14 -0.03 -0.11 -0.04 1.64 1.31 2crqA16 LEU 29 HD13 -0.23 -0.01 -0.07 -0.04 0.93 0.58 2crqA16 LEU 29 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.68 2crqA16 ASP 30 H -0.09 0.31 -0.67 -0.55 8.40 7.40 2crqA16 ASP 30 HA -0.09 0.04 0.33 -0.75 4.63 4.16 2crqA16 ASP 30 HB2 -0.09 0.17 0.11 -0.04 2.71 2.86 2crqA16 ASP 30 HB3 -0.07 0.10 0.02 -0.04 2.70 2.71 2crqA16 THR 31 H -0.10 0.40 -0.27 -0.55 8.28 7.77 2crqA16 THR 31 HA -0.11 0.05 0.43 -0.75 4.39 4.01 2crqA16 THR 31 HB -0.10 0.08 0.09 -0.04 4.32 4.35 2crqA16 THR 31 HG23 -0.10 -0.02 -0.01 -0.04 1.22 1.05 2crqA16 LYS 32 H -0.18 0.28 -0.25 -0.55 8.42 7.72 2crqA16 LYS 32 HA -0.19 0.01 0.34 -0.75 4.32 3.72 2crqA16 LYS 32 HB2 -0.28 0.20 0.11 -0.04 1.87 1.87 2crqA16 LYS 32 HB3 -0.30 -0.04 -0.03 -0.04 1.79 1.38 2crqA16 LYS 32 HG2 -0.27 0.04 0.00 -0.04 1.46 1.18 2crqA16 LYS 32 HG3 -0.58 -0.05 -0.03 -0.04 1.46 0.76 2crqA16 LYS 32 HD2 -0.79 -0.01 -0.09 -0.04 1.69 0.75 2crqA16 LYS 32 HD3 -0.20 0.00 -0.05 -0.04 1.68 1.39 2crqA16 LYS 32 HE2 -0.25 -0.00 -0.09 -0.04 2.99 2.61 2crqA16 LYS 32 HE3 -0.70 -0.04 -0.09 -0.04 2.99 2.12 2crqA16 SER 33 H -0.16 0.47 -0.21 -0.55 8.46 8.02 2crqA16 SER 33 HA -0.15 0.02 0.38 -0.75 4.49 3.98 2crqA16 SER 33 HB2 -0.10 0.15 0.15 -0.04 3.95 4.11 2crqA16 SER 33 HB3 -0.09 0.02 0.02 -0.04 3.93 3.84 2crqA16 LYS 34 H -0.14 0.37 -0.17 -0.55 8.42 7.93 2crqA16 LYS 34 HA -0.12 0.04 0.40 -0.75 4.32 3.88 2crqA16 LYS 34 HB2 -0.14 0.07 0.16 -0.04 1.87 1.92 2crqA16 LYS 34 HB3 -0.12 -0.03 0.01 -0.04 1.79 1.61 2crqA16 LYS 34 HG2 -0.08 -0.02 0.02 -0.04 1.46 1.34 2crqA16 LYS 34 HG3 -0.09 0.03 0.08 -0.04 1.46 1.43 2crqA16 LYS 34 HD2 -0.07 -0.02 -0.06 -0.04 1.69 1.49 2crqA16 LYS 34 HD3 -0.09 -0.03 -0.03 -0.04 1.68 1.48 2crqA16 LYS 34 HE2 -0.06 -0.04 -0.03 -0.04 2.99 2.82 2crqA16 LYS 34 HE3 -0.08 0.01 -0.01 -0.04 2.99 2.86 2crqA16 GLN 35 H -0.25 0.69 -0.11 -0.55 8.47 8.25 2crqA16 GLN 35 HA -0.54 0.01 0.37 -0.75 4.36 3.44 2crqA16 GLN 35 HB2 -0.36 0.10 0.17 -0.04 2.15 2.02 2crqA16 GLN 35 HB3 -0.91 -0.04 -0.05 -0.04 2.02 0.98 2crqA16 GLN 35 HG2 -0.24 0.06 0.01 -0.04 2.40 2.19 2crqA16 GLN 35 HG3 -0.22 -0.06 -0.04 -0.04 2.39 2.03 2crqA16 GLN 35 HE21 -0.19 -0.01 -0.03 -0.04 6.97 6.70 2crqA16 GLN 35 HE22 -0.17 -0.00 -0.02 -0.04 7.69 7.46 2crqA16 ILE 36 H -0.33 0.62 -0.11 -0.55 8.25 7.88 2crqA16 ILE 36 HA 0.05 0.01 0.41 -0.75 4.18 3.89 2crqA16 ILE 36 HB -0.15 0.10 0.10 -0.04 1.89 1.90 2crqA16 ILE 36 HG12 0.24 -0.08 -0.05 -0.04 1.49 1.56 2crqA16 ILE 36 HG13 -0.10 0.20 0.09 -0.04 1.21 1.36 2crqA16 ILE 36 HG23 0.02 -0.03 -0.07 -0.04 0.93 0.81 2crqA16 ILE 36 HD13 -0.13 -0.03 -0.14 -0.04 0.88 0.54 2crqA16 GLN 37 H -0.15 0.68 -0.08 -0.55 8.47 8.38 2crqA16 GLN 37 HA -0.01 -0.03 0.32 -0.75 4.36 3.89 2crqA16 GLN 37 HB2 -0.09 0.24 0.14 -0.04 2.15 2.41 2crqA16 GLN 37 HB3 -0.08 0.05 0.05 -0.04 2.02 1.99 2crqA16 GLN 37 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.31 2crqA16 GLN 37 HG3 -0.01 -0.06 0.01 -0.04 2.39 2.29 2crqA16 GLN 37 HE21 -0.00 -0.05 0.01 -0.04 6.97 6.89 2crqA16 GLN 37 HE22 -0.02 0.01 0.00 -0.04 7.69 7.65 2crqA16 GLN 38 H -0.20 0.50 -0.38 -0.55 8.47 7.84 2crqA16 GLN 38 HA -0.02 0.06 0.40 -0.75 4.36 4.05 2crqA16 GLN 38 HB2 -0.36 0.18 0.15 -0.04 2.15 2.09 2crqA16 GLN 38 HB3 -0.10 -0.05 -0.01 -0.04 2.02 1.82 2crqA16 GLN 38 HG2 -0.11 -0.01 0.02 -0.04 2.40 2.26 2crqA16 GLN 38 HG3 -0.16 -0.08 -0.01 -0.04 2.39 2.11 2crqA16 GLN 38 HE21 -0.05 -0.02 -0.00 -0.04 6.97 6.86 2crqA16 GLN 38 HE22 -0.01 -0.05 0.03 -0.04 7.69 7.63 2crqA16 TRP 39 H -0.09 0.35 -0.19 -0.55 7.97 7.49 2crqA16 TRP 39 HA 0.23 0.01 0.42 -0.75 4.62 4.52 2crqA16 TRP 39 HB2 0.06 0.11 0.22 -0.04 3.23 3.58 2crqA16 TRP 39 HB3 0.15 0.02 -0.02 -0.04 3.23 3.34 2crqA16 TRP 39 HD1 0.05 0.02 -0.05 -0.04 7.22 7.20 2crqA16 TRP 39 HE1 -0.04 -0.04 -0.04 -0.04 10.20 10.04 2crqA16 TRP 39 HE3 0.02 0.01 -0.07 -0.04 7.59 7.51 2crqA16 TRP 39 HZ2 -0.02 -0.02 -0.04 -0.04 7.44 7.32 2crqA16 TRP 39 HZ3 0.02 -0.07 -0.20 -0.04 7.13 6.84 2crqA16 TRP 39 HH2 0.01 -0.02 -0.11 -0.04 7.19 7.03 2crqA16 ILE 40 H 0.24 0.63 -0.05 -0.55 8.25 8.52 2crqA16 ILE 40 HA 0.16 -0.03 0.31 -0.75 4.18 3.86 2crqA16 ILE 40 HB 0.12 0.13 0.08 -0.04 1.89 2.18 2crqA16 ILE 40 HG12 0.18 0.10 -0.04 -0.04 1.49 1.69 2crqA16 ILE 40 HG13 0.11 -0.08 -0.14 -0.04 1.21 1.06 2crqA16 ILE 40 HG23 0.17 -0.03 -0.17 -0.04 0.93 0.87 2crqA16 ILE 40 HD13 0.17 -0.03 -0.23 -0.04 0.88 0.76 2crqA16 GLU 41 H 0.10 0.48 -0.21 -0.55 8.60 8.43 2crqA16 GLU 41 HA 0.05 -0.02 0.37 -0.75 4.29 3.93 2crqA16 GLU 41 HB2 0.06 0.24 0.14 -0.04 2.09 2.48 2crqA16 GLU 41 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.94 2crqA16 GLU 41 HG2 0.06 0.02 0.10 -0.04 2.34 2.47 2crqA16 GLU 41 HG3 0.03 0.04 0.04 -0.04 2.34 2.41 2crqA16 LYS 42 H 0.07 0.35 -0.59 -0.55 8.42 7.70 2crqA16 LYS 42 HA -0.17 0.12 0.74 -0.75 4.32 4.26 2crqA16 LYS 42 HB2 0.12 0.09 0.15 -0.04 1.87 2.19 2crqA16 LYS 42 HB3 -0.69 -0.09 0.21 -0.04 1.79 1.17 2crqA16 LYS 42 HG2 -0.02 0.03 0.03 -0.04 1.46 1.45 2crqA16 LYS 42 HG3 0.07 0.05 -0.04 -0.04 1.46 1.50 2crqA16 LYS 42 HD2 0.37 -0.01 0.02 -0.04 1.69 2.03 2crqA16 LYS 42 HD3 0.29 -0.09 0.05 -0.04 1.68 1.89 2crqA16 LYS 42 HE2 0.08 0.03 0.02 -0.04 2.99 3.08 2crqA16 LYS 42 HE3 0.09 0.08 -0.00 -0.04 2.99 3.12 2crqA16 LYS 43 H -0.12 0.54 -0.44 -0.55 8.42 7.84 2crqA16 LYS 43 HA -0.08 -0.03 0.35 -0.75 4.32 3.81 2crqA16 LYS 43 HB2 -0.20 0.07 -0.05 -0.04 1.87 1.66 2crqA16 LYS 43 HB3 -0.10 -0.12 0.19 -0.04 1.79 1.72 2crqA16 LYS 43 HG2 -0.21 0.14 -0.01 -0.04 1.46 1.35 2crqA16 LYS 43 HG3 -0.15 -0.05 -0.01 -0.04 1.46 1.22 2crqA16 LYS 43 HD2 -0.08 -0.09 0.06 -0.04 1.69 1.55 2crqA16 LYS 43 HD3 -0.18 0.07 0.07 -0.04 1.68 1.59 2crqA16 LYS 43 HE2 -0.12 -0.04 0.02 -0.04 2.99 2.80 2crqA16 LYS 43 HE3 -0.08 -0.03 0.01 -0.04 2.99 2.85 2crqA16 TYR 44 H 0.06 0.33 -0.31 -0.55 8.29 7.82 2crqA16 TYR 44 HA 0.01 0.19 0.95 -0.75 4.56 4.96 2crqA16 TYR 44 HB2 0.13 0.10 -0.00 -0.04 3.06 3.25 2crqA16 TYR 44 HB3 -0.10 -0.15 -0.10 -0.04 2.98 2.59 2crqA16 TYR 44 HD2 0.09 0.07 0.10 -0.04 7.15 7.37 2crqA16 TYR 44 HE2 0.05 -0.05 0.11 -0.04 6.85 6.91 2crqA16 HIS 45 H 0.23 0.27 0.17 -0.55 8.41 8.54 2crqA16 HIS 45 HA 0.09 0.08 0.41 -0.75 4.63 4.46 2crqA16 HIS 45 HB2 0.03 0.04 0.20 -0.04 3.26 3.49 2crqA16 HIS 45 HB3 0.02 -0.04 -0.05 -0.04 3.20 3.09 2crqA16 HIS 45 HD2 0.04 0.10 0.05 -0.04 6.97 7.11 2crqA16 HIS 45 HE1 0.02 -0.03 -0.07 -0.04 7.75 7.63 2crqA16 VAL 46 H 0.17 0.25 0.31 -0.55 8.24 8.42 2crqA16 VAL 46 HA -0.00 0.31 0.95 -0.75 4.13 4.63 2crqA16 VAL 46 HB 0.27 -0.09 0.22 -0.04 2.12 2.47 2crqA16 VAL 46 HG13 0.30 -0.03 -0.21 -0.04 0.97 0.99 2crqA16 VAL 46 HG23 0.33 0.08 -0.01 -0.04 0.95 1.31 2crqA16 GLN 47 H 0.02 0.70 0.29 -0.55 8.47 8.94 2crqA16 GLN 47 HA 0.11 0.19 0.92 -0.75 4.36 4.83 2crqA16 GLN 47 HB2 0.03 -0.00 0.00 -0.04 2.15 2.14 2crqA16 GLN 47 HB3 0.01 0.01 0.23 -0.04 2.02 2.24 2crqA16 GLN 47 HG2 0.03 -0.01 -0.25 -0.04 2.40 2.13 2crqA16 GLN 47 HG3 0.03 0.01 -0.08 -0.04 2.39 2.31 2crqA16 GLN 47 HE21 -0.00 0.01 -0.07 -0.04 6.97 6.86 2crqA16 GLN 47 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.56 2crqA16 VAL 48 H 0.21 0.57 0.36 -0.55 8.24 8.83 2crqA16 VAL 48 HA 0.13 0.24 0.83 -0.75 4.13 4.57 2crqA16 VAL 48 HB 0.42 0.00 0.10 -0.04 2.12 2.60 2crqA16 VAL 48 HG13 0.11 -0.04 -0.13 -0.04 0.97 0.87 2crqA16 VAL 48 HG23 0.27 -0.02 -0.12 -0.04 0.95 1.03 2crqA16 THR 49 H -0.13 0.44 0.28 -0.55 8.28 8.32 2crqA16 THR 49 HA 0.01 0.28 1.01 -0.75 4.39 4.94 2crqA16 THR 49 HB -0.06 -0.04 0.18 -0.04 4.32 4.36 2crqA16 THR 49 HG23 -0.03 -0.01 -0.19 -0.04 1.22 0.95 2crqA16 ILE 50 H -0.09 0.62 0.27 -0.55 8.25 8.50 2crqA16 ILE 50 HA -0.52 0.23 0.71 -0.75 4.18 3.84 2crqA16 ILE 50 HB -0.13 -0.05 0.17 -0.04 1.89 1.84 2crqA16 ILE 50 HG12 -0.32 0.02 -0.12 -0.04 1.49 1.03 2crqA16 ILE 50 HG13 -0.49 -0.03 -0.10 -0.04 1.21 0.55 2crqA16 ILE 50 HG23 -0.09 -0.00 -0.17 -0.04 0.93 0.63 2crqA16 ILE 50 HD13 -0.79 -0.01 -0.07 -0.04 0.88 -0.03 2crqA16 LYS 51 H -0.15 0.78 0.46 -0.55 8.42 8.95 2crqA16 LYS 51 HA -0.04 0.10 0.90 -0.75 4.32 4.53 2crqA16 LYS 51 HB2 -0.02 -0.08 0.06 -0.04 1.87 1.78 2crqA16 LYS 51 HB3 -0.02 0.05 0.02 -0.04 1.79 1.81 2crqA16 LYS 51 HG2 -0.05 -0.00 -0.19 -0.04 1.46 1.18 2crqA16 LYS 51 HG3 -0.08 0.11 -0.03 -0.04 1.46 1.42 2crqA16 LYS 51 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 2crqA16 LYS 51 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.57 2crqA16 LYS 51 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 2crqA16 LYS 51 HE3 -0.01 -0.00 -0.12 -0.04 2.99 2.82 2crqA16 ARG 52 H -0.01 0.21 0.10 -0.55 8.46 8.21 2crqA16 ARG 52 HA 0.01 -0.03 0.63 -0.75 4.34 4.19 2crqA16 ARG 52 HB2 0.01 0.19 0.10 -0.04 1.90 2.15 2crqA16 ARG 52 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 2crqA16 ARG 52 HG2 0.01 -0.15 0.01 -0.04 1.67 1.49 2crqA16 ARG 52 HG3 0.01 0.14 0.07 -0.04 1.67 1.85 2crqA16 ARG 52 HD2 0.02 -0.07 -0.10 -0.04 3.22 3.03 2crqA16 ARG 52 HD3 0.02 -0.06 -0.12 -0.04 3.22 3.03 2crqA16 ARG 53 H 0.01 0.19 0.14 -0.55 8.46 8.24 2crqA16 ARG 53 HA 0.01 0.21 0.96 -0.75 4.34 4.76 2crqA16 ARG 53 HB2 0.01 -0.08 0.02 -0.04 1.90 1.81 2crqA16 ARG 53 HB3 0.01 0.11 0.02 -0.04 1.80 1.90 2crqA16 ARG 53 HG2 0.01 -0.09 0.11 -0.04 1.67 1.66 2crqA16 ARG 53 HG3 0.01 -0.03 0.09 -0.04 1.67 1.71 2crqA16 ARG 53 HD2 0.02 0.06 -0.01 -0.04 3.22 3.25 2crqA16 ARG 53 HD3 0.02 -0.08 0.02 -0.04 3.22 3.14 2crqA16 LYS 54 H 0.01 0.20 0.13 -0.55 8.42 8.21 2crqA16 LYS 54 HA 0.01 0.15 0.40 -0.75 4.32 4.12 2crqA16 LYS 54 HB2 0.01 0.01 0.12 -0.04 1.87 1.96 2crqA16 LYS 54 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 2crqA16 LYS 54 HG2 0.01 0.03 -0.13 -0.04 1.46 1.32 2crqA16 LYS 54 HG3 0.01 0.05 0.08 -0.04 1.46 1.56 2crqA16 LYS 54 HD2 0.01 0.02 0.00 -0.04 1.69 1.67 2crqA16 LYS 54 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 2crqA16 LYS 54 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 2crqA16 LYS 54 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 2crqA16 ASP 55 H 0.01 -0.04 -0.23 -0.55 8.40 7.60 2crqA16 ASP 55 HA 0.01 0.07 0.34 -0.75 4.63 4.29 2crqA16 ASP 55 HB2 0.01 -0.09 0.03 -0.04 2.71 2.62 2crqA16 ASP 55 HB3 0.01 0.03 -0.02 -0.04 2.70 2.68 2crqA16 ALA 56 H 0.01 0.15 -0.50 -0.55 8.40 7.51 2crqA16 ALA 56 HA 0.01 0.11 0.61 -0.75 4.34 4.31 2crqA16 ALA 56 HB3 0.01 -0.05 0.11 -0.04 1.41 1.44 2crqA16 GLU 57 H 0.01 0.06 0.12 -0.55 8.60 8.25 2crqA16 GLU 57 HA 0.01 0.30 0.88 -0.75 4.29 4.73 2crqA16 GLU 57 HB2 0.01 -0.01 0.21 -0.04 2.09 2.25 2crqA16 GLU 57 HB3 0.01 0.10 -0.01 -0.04 1.99 2.04 2crqA16 GLU 57 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 2crqA16 GLU 57 HG3 0.01 -0.09 0.07 -0.04 2.34 2.29 2crqA16 GLN 58 H 0.01 0.04 -0.07 -0.55 8.47 7.90 2crqA16 GLN 58 HA 0.01 0.12 0.62 -0.75 4.36 4.36 2crqA16 GLN 58 HB2 0.02 -0.00 0.05 -0.04 2.15 2.18 2crqA16 GLN 58 HB3 0.02 0.01 0.12 -0.04 2.02 2.12 2crqA16 GLN 58 HG2 0.02 0.04 0.02 -0.04 2.40 2.43 2crqA16 GLN 58 HG3 0.01 0.04 -0.00 -0.04 2.39 2.40 2crqA16 GLN 58 HE21 0.01 -0.01 0.03 -0.04 6.97 6.97 2crqA16 GLN 58 HE22 0.02 0.04 -0.01 -0.04 7.69 7.69 2crqA16 SER 59 H 0.02 0.05 0.16 -0.55 8.46 8.14 2crqA16 SER 59 HA 0.02 0.33 0.85 -0.75 4.49 4.94 2crqA16 SER 59 HB2 0.02 0.12 0.06 -0.04 3.95 4.11 2crqA16 SER 59 HB3 0.02 -0.16 0.08 -0.04 3.93 3.83 2crqA16 GLU 60 H 0.03 0.22 0.17 -0.55 8.60 8.47 2crqA16 GLU 60 HA 0.05 0.17 0.58 -0.75 4.29 4.33 2crqA16 GLU 60 HB2 0.06 0.04 -0.00 -0.04 2.09 2.15 2crqA16 GLU 60 HB3 0.04 0.18 0.08 -0.04 1.99 2.25 2crqA16 GLU 60 HG2 0.03 -0.16 0.17 -0.04 2.34 2.34 2crqA16 GLU 60 HG3 0.04 0.03 -0.09 -0.04 2.34 2.28 2crqA16 GLU 61 H 0.03 0.09 0.01 -0.55 8.60 8.20 2crqA16 GLU 61 HA 0.05 0.12 0.33 -0.75 4.29 4.03 2crqA16 GLU 61 HB2 0.03 -0.05 0.04 -0.04 2.09 2.06 2crqA16 GLU 61 HB3 0.03 0.09 0.02 -0.04 1.99 2.08 2crqA16 GLU 61 HG2 0.02 0.06 0.07 -0.04 2.34 2.45 2crqA16 GLU 61 HG3 0.02 -0.09 0.11 -0.04 2.34 2.35 2crqA16 GLU 62 H 0.04 0.05 -0.52 -0.55 8.60 7.62 2crqA16 GLU 62 HA 0.04 0.11 0.49 -0.75 4.29 4.18 2crqA16 GLU 62 HB2 0.03 0.04 0.03 -0.04 2.09 2.15 2crqA16 GLU 62 HB3 0.03 -0.03 0.04 -0.04 1.99 1.98 2crqA16 GLU 62 HG2 0.03 0.09 0.02 -0.04 2.34 2.45 2crqA16 GLU 62 HG3 0.03 0.09 -0.18 -0.04 2.34 2.23 2crqA16 THR 63 H 0.05 0.13 -0.21 -0.55 8.28 7.71 2crqA16 THR 63 HA 0.02 0.01 0.37 -0.75 4.39 4.04 2crqA16 THR 63 HB 0.09 0.09 0.11 -0.04 4.32 4.56 2crqA16 THR 63 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.11 2crqA16 GLU 64 H 0.12 0.57 -0.22 -0.55 8.60 8.53 2crqA16 GLU 64 HA 0.50 0.02 0.29 -0.75 4.29 4.35 2crqA16 GLU 64 HB2 0.12 0.15 0.07 -0.04 2.09 2.39 2crqA16 GLU 64 HB3 0.16 -0.01 -0.08 -0.04 1.99 2.03 2crqA16 GLU 64 HG2 0.09 0.02 -0.02 -0.04 2.34 2.38 2crqA16 GLU 64 HG3 0.20 0.00 -0.03 -0.04 2.34 2.48 2crqA16 GLU 65 H 0.11 0.28 -0.33 -0.55 8.60 8.11 2crqA16 GLU 65 HA 0.12 -0.01 0.32 -0.75 4.29 3.98 2crqA16 GLU 65 HB2 0.06 0.27 0.16 -0.04 2.09 2.54 2crqA16 GLU 65 HB3 0.06 -0.06 0.01 -0.04 1.99 1.96 2crqA16 GLU 65 HG2 0.06 -0.04 0.07 -0.04 2.34 2.39 2crqA16 GLU 65 HG3 0.06 0.15 0.17 -0.04 2.34 2.67 2crqA16 ILE 66 H 0.05 0.36 -0.27 -0.55 8.25 7.84 2crqA16 ILE 66 HA 0.03 -0.03 0.30 -0.75 4.18 3.73 2crqA16 ILE 66 HB -0.23 0.19 0.13 -0.04 1.89 1.93 2crqA16 ILE 66 HG12 0.01 0.02 0.12 -0.04 1.49 1.60 2crqA16 ILE 66 HG13 -0.03 -0.05 0.09 -0.04 1.21 1.19 2crqA16 ILE 66 HG23 -0.03 -0.03 -0.16 -0.04 0.93 0.68 2crqA16 ILE 66 HD13 0.03 -0.01 0.03 -0.04 0.88 0.89 2crqA16 PHE 67 H -0.07 0.32 -0.19 -0.55 8.34 7.86 2crqA16 PHE 67 HA 0.30 -0.03 0.28 -0.75 4.62 4.42 2crqA16 PHE 67 HB2 0.35 0.19 0.10 -0.04 3.15 3.74 2crqA16 PHE 67 HB3 0.37 -0.05 -0.03 -0.04 3.06 3.31 2crqA16 PHE 67 HD2 0.23 0.06 0.02 -0.04 7.28 7.56 2crqA16 PHE 67 HE2 0.09 -0.02 -0.18 -0.04 7.38 7.23 2crqA16 PHE 67 HZ 0.03 -0.03 -0.47 -0.04 7.32 6.80 2crqA16 ASN 68 H 0.37 0.44 -0.24 -0.55 8.53 8.56 2crqA16 ASN 68 HA 0.39 0.00 0.48 -0.75 4.76 4.87 2crqA16 ASN 68 HB2 0.16 0.17 0.22 -0.04 2.88 3.39 2crqA16 ASN 68 HB3 0.13 -0.04 -0.02 -0.04 2.79 2.82 2crqA16 ASN 68 HD21 0.21 0.13 -0.04 -0.04 7.03 7.29 2crqA16 ASN 68 HD22 0.04 -0.03 -0.06 -0.04 7.74 7.65 2crqA16 GLN 69 H 0.13 0.58 0.03 -0.55 8.47 8.66 2crqA16 GLN 69 HA 0.05 -0.02 0.30 -0.75 4.36 3.95 2crqA16 GLN 69 HB2 0.03 0.11 0.02 -0.04 2.15 2.26 2crqA16 GLN 69 HB3 0.01 -0.06 0.04 -0.04 2.02 1.97 2crqA16 GLN 69 HG2 0.05 -0.04 -0.04 -0.04 2.40 2.33 2crqA16 GLN 69 HG3 0.06 0.05 -0.39 -0.04 2.39 2.08 2crqA16 GLN 69 HE21 0.03 0.00 -0.05 -0.04 6.97 6.92 2crqA16 GLN 69 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.61 2crqA16 ILE 70 H 0.12 0.38 -0.84 -0.55 8.25 7.36 2crqA16 ILE 70 HA -0.03 0.07 0.62 -0.75 4.18 4.08 2crqA16 ILE 70 HB -0.02 0.20 0.03 -0.04 1.89 2.06 2crqA16 ILE 70 HG12 -0.10 -0.06 -0.12 -0.04 1.49 1.17 2crqA16 ILE 70 HG13 -0.01 0.03 -0.17 -0.04 1.21 1.02 2crqA16 ILE 70 HG23 -0.26 -0.03 -0.08 -0.04 0.93 0.52 2crqA16 ILE 70 HD13 0.04 -0.03 -0.19 -0.04 0.88 0.66 2crqA16 LEU 71 H 0.22 0.42 0.12 -0.55 8.37 8.58 2crqA16 LEU 71 HA 0.16 0.05 0.45 -0.75 4.35 4.25 2crqA16 LEU 71 HB2 0.61 0.04 0.09 -0.04 1.64 2.35 2crqA16 LEU 71 HB3 0.36 0.02 0.09 -0.04 1.64 2.07 2crqA16 LEU 71 HG 0.22 -0.01 -0.05 -0.04 1.64 1.76 2crqA16 LEU 71 HD13 0.39 0.00 -0.22 -0.04 0.93 1.06 2crqA16 LEU 71 HD23 0.35 -0.03 -0.02 -0.04 0.89 1.15 2crqA16 GLN 72 H 0.10 0.56 -0.34 -0.55 8.47 8.24 2crqA16 GLN 72 HA 0.06 0.04 0.36 -0.75 4.36 4.06 2crqA16 GLN 72 HB2 0.04 0.16 -0.03 -0.04 2.15 2.28 2crqA16 GLN 72 HB3 0.03 -0.04 0.03 -0.04 2.02 2.01 2crqA16 GLN 72 HG2 0.08 0.02 -0.14 -0.04 2.40 2.32 2crqA16 GLN 72 HG3 0.05 -0.07 -0.14 -0.04 2.39 2.19 2crqA16 GLN 72 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.91 2crqA16 GLN 72 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.64 2crqA16 THR 73 H 0.03 0.20 -0.80 -0.55 8.28 7.16 2crqA16 THR 73 HA 0.00 0.14 0.79 -0.75 4.39 4.57 2crqA16 THR 73 HB -0.03 -0.05 0.06 -0.04 4.32 4.27 2crqA16 THR 73 HG23 -0.02 -0.04 -0.07 -0.04 1.22 1.05 2crqA16 MET 74 H 0.04 0.15 -0.18 -0.55 8.47 7.93 2crqA16 MET 74 HA 0.02 0.17 0.88 -0.75 4.52 4.84 2crqA16 MET 74 HB2 0.04 -0.10 0.18 -0.04 2.15 2.22 2crqA16 MET 74 HB3 0.01 0.07 -0.01 -0.04 2.03 2.06 2crqA16 MET 74 HG2 -0.01 0.09 0.03 -0.04 2.63 2.70 2crqA16 MET 74 HG3 0.07 -0.01 0.03 -0.04 2.56 2.60 2crqA16 MET 74 HE3 -0.14 -0.01 0.01 -0.04 2.10 1.92 2crqA16 PRO 75 HA 0.08 0.13 0.53 -0.51 4.44 4.67 2crqA16 PRO 75 HB2 0.03 -0.02 0.00 -0.04 2.28 2.26 2crqA16 PRO 75 HB3 0.06 0.02 0.09 -0.04 2.02 2.14 2crqA16 PRO 75 HG2 0.02 -0.02 -0.05 -0.04 2.03 1.94 2crqA16 PRO 75 HG3 0.03 0.10 -0.03 -0.04 2.03 2.08 2crqA16 PRO 75 HD2 0.02 0.18 -0.53 -0.04 3.68 3.32 2crqA16 PRO 75 HD3 0.04 0.03 -0.61 -0.04 3.65 3.08 2crqA16 ASP 76 H 0.02 0.08 -0.29 -0.55 8.40 7.66 2crqA16 ASP 76 HA -0.01 0.24 0.90 -0.75 4.63 5.01 2crqA16 ASP 76 HB2 -0.00 0.08 0.17 -0.04 2.71 2.92 2crqA16 ASP 76 HB3 0.00 -0.04 0.00 -0.04 2.70 2.63 2crqA16 ILE 77 H -0.00 0.04 -0.27 -0.55 8.25 7.47 2crqA16 ILE 77 HA -0.11 0.23 0.93 -0.75 4.18 4.47 2crqA16 ILE 77 HB 0.03 0.03 0.04 -0.04 1.89 1.95 2crqA16 ILE 77 HG12 0.06 0.01 -0.34 -0.04 1.49 1.18 2crqA16 ILE 77 HG13 0.14 0.00 0.08 -0.04 1.21 1.39 2crqA16 ILE 77 HG23 0.02 -0.00 0.07 -0.04 0.93 0.97 2crqA16 ILE 77 HD13 0.05 -0.00 0.02 -0.04 0.88 0.91 2crqA16 ALA 78 H 0.01 0.37 0.21 -0.55 8.40 8.45 2crqA16 ALA 78 HA 0.02 0.26 0.99 -0.75 4.34 4.85 2crqA16 ALA 78 HB3 0.16 -0.02 0.01 -0.04 1.41 1.51 2crqA16 THR 79 H 0.08 0.69 0.26 -0.55 8.28 8.77 2crqA16 THR 79 HA 0.15 0.12 0.73 -0.75 4.39 4.63 2crqA16 THR 79 HB 0.02 0.09 -0.25 -0.04 4.32 4.15 2crqA16 THR 79 HG23 0.02 -0.02 -0.40 -0.04 1.22 0.77 2crqA16 PHE 80 H 0.31 0.15 0.09 -0.55 8.34 8.34 2crqA16 PHE 80 HA -0.36 0.04 0.44 -0.75 4.62 3.99 2crqA16 PHE 80 HB2 -0.10 0.01 0.14 -0.04 3.15 3.16 2crqA16 PHE 80 HB3 -0.16 -0.01 -0.11 -0.04 3.06 2.74 2crqA16 PHE 80 HD2 -0.14 -0.02 -0.04 -0.04 7.28 7.03 2crqA16 PHE 80 HE2 -0.06 0.02 -0.07 -0.04 7.38 7.23 2crqA16 PHE 80 HZ 0.16 -0.06 -0.20 -0.04 7.32 7.18 2crqA16 SER 81 H -0.27 0.47 0.40 -0.55 8.46 8.51 2crqA16 SER 81 HA 0.00 0.16 0.67 -0.75 4.49 4.57 2crqA16 SER 81 HB2 -0.00 -0.08 -0.02 -0.04 3.95 3.81 2crqA16 SER 81 HB3 0.06 0.01 -0.03 -0.04 3.93 3.93 2crqA16 SER 82 H -0.14 0.19 0.16 -0.55 8.46 8.12 2crqA16 SER 82 HA -0.03 0.20 0.95 -0.75 4.49 4.87 2crqA16 SER 82 HB2 -0.03 -0.02 -0.04 -0.04 3.95 3.83 2crqA16 SER 82 HB3 -0.06 -0.09 0.19 -0.04 3.93 3.93 2crqA16 ARG 83 H -0.01 0.17 -0.02 -0.55 8.46 8.05 2crqA16 ARG 83 HA 0.08 0.02 0.30 -0.75 4.34 3.99 2crqA16 ARG 83 HB2 -0.02 -0.04 0.06 -0.04 1.90 1.85 2crqA16 ARG 83 HB3 -0.03 0.07 -0.09 -0.04 1.80 1.71 2crqA16 ARG 83 HG2 0.00 0.00 0.01 -0.04 1.67 1.65 2crqA16 ARG 83 HG3 -0.03 -0.00 0.01 -0.04 1.67 1.61 2crqA16 ARG 83 HD2 -0.05 0.02 0.00 -0.04 3.22 3.15 2crqA16 ARG 83 HD3 -0.07 -0.01 0.02 -0.04 3.22 3.12 2crqA16 PRO 84 HA -0.27 0.42 0.62 -0.51 4.44 4.70 2crqA16 PRO 84 HB2 -0.37 -0.03 -0.03 -0.04 2.28 1.81 2crqA16 PRO 84 HB3 -1.41 -0.01 -0.01 -0.04 2.02 0.55 2crqA16 PRO 84 HG2 -0.09 -0.00 0.13 -0.04 2.03 2.03 2crqA16 PRO 84 HG3 -0.17 0.02 0.06 -0.04 2.03 1.90 2crqA16 PRO 84 HD2 0.00 0.05 0.18 -0.04 3.68 3.88 2crqA16 PRO 84 HD3 0.12 0.10 0.13 -0.04 3.65 3.96 2crqA16 LYS 85 H -0.07 0.34 0.36 -0.55 8.42 8.51 2crqA16 LYS 85 HA -0.01 0.17 0.88 -0.75 4.32 4.60 2crqA16 LYS 85 HB2 -0.01 -0.06 0.12 -0.04 1.87 1.88 2crqA16 LYS 85 HB3 -0.02 0.08 -0.02 -0.04 1.79 1.78 2crqA16 LYS 85 HG2 -0.01 -0.10 -0.25 -0.04 1.46 1.06 2crqA16 LYS 85 HG3 -0.01 -0.01 -0.07 -0.04 1.46 1.33 2crqA16 LYS 85 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.60 2crqA16 LYS 85 HD3 -0.04 0.21 0.19 -0.04 1.68 1.99 2crqA16 LYS 85 HE2 -0.03 0.06 -0.04 -0.04 2.99 2.94 2crqA16 LYS 85 HE3 -0.01 -0.14 0.05 -0.04 2.99 2.85 2crqA16 ALA 86 H 0.01 0.13 0.16 -0.55 8.40 8.14 2crqA16 ALA 86 HA 0.04 0.26 0.70 -0.75 4.34 4.58 2crqA16 ALA 86 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 2crqA16 ILE 87 H 0.03 0.86 0.30 -0.55 8.25 8.89 2crqA16 ILE 87 HA 0.01 0.21 0.89 -0.75 4.18 4.54 2crqA16 ILE 87 HB 0.01 -0.09 0.06 -0.04 1.89 1.82 2crqA16 ILE 87 HG12 0.04 0.02 -0.27 -0.04 1.49 1.24 2crqA16 ILE 87 HG13 0.02 -0.10 -0.49 -0.04 1.21 0.61 2crqA16 ILE 87 HG23 0.01 0.05 -0.23 -0.04 0.93 0.72 2crqA16 ILE 87 HD13 0.02 0.03 -0.27 -0.04 0.88 0.62 2crqA16 ARG 88 H 0.01 0.25 0.13 -0.55 8.46 8.29 2crqA16 ARG 88 HA 0.00 0.11 0.34 -0.75 4.34 4.04 2crqA16 ARG 88 HB2 0.01 0.00 0.10 -0.04 1.90 1.97 2crqA16 ARG 88 HB3 0.00 0.06 0.17 -0.04 1.80 2.00 2crqA16 ARG 88 HG2 0.00 -0.12 -0.32 -0.04 1.67 1.19 2crqA16 ARG 88 HG3 -0.00 0.05 -0.13 -0.04 1.67 1.55 2crqA16 ARG 88 HD2 -0.00 0.03 -0.00 -0.04 3.22 3.21 2crqA16 ARG 88 HD3 0.00 -0.01 0.04 -0.04 3.22 3.21 2crqA16 GLY 89 H 0.01 0.10 -0.33 -0.55 8.43 7.66 2crqA16 GLY 89 HA2 0.01 0.06 0.26 -0.51 4.01 3.82 2crqA16 GLY 89 HA3 0.01 0.20 0.69 -0.51 4.01 4.40 2crqA16 GLY 90 H 0.01 0.43 -0.59 -0.55 8.43 7.74 2crqA16 GLY 90 HA2 0.02 -0.07 0.21 -0.51 4.01 3.66 2crqA16 GLY 90 HA3 0.01 0.22 0.80 -0.51 4.01 4.54 2crqA16 THR 91 H 0.01 0.17 -0.20 -0.55 8.28 7.71 2crqA16 THR 91 HA 0.02 0.12 0.56 -0.75 4.39 4.33 2crqA16 THR 91 HB 0.01 -0.08 0.01 -0.04 4.32 4.22 2crqA16 THR 91 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 2crqA16 ALA 92 H 0.02 0.30 0.01 -0.55 8.40 8.18 2crqA16 ALA 92 HA 0.01 0.22 0.97 -0.75 4.34 4.79 2crqA16 ALA 92 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.33 2crqA16 SER 93 H 0.05 0.44 0.26 -0.55 8.46 8.66 2crqA16 SER 93 HA 0.11 0.34 0.99 -0.75 4.49 5.17 2crqA16 SER 93 HB2 0.28 -0.08 -0.02 -0.04 3.95 4.10 2crqA16 SER 93 HB3 0.52 0.04 -0.12 -0.04 3.93 4.33 2crqA16 MET 94 H 0.07 0.39 0.26 -0.55 8.47 8.64 2crqA16 MET 94 HA 0.16 0.37 1.15 -0.75 4.52 5.45 2crqA16 MET 94 HB2 0.04 -0.11 -0.09 -0.04 2.15 1.94 2crqA16 MET 94 HB3 0.01 -0.03 0.04 -0.04 2.03 2.02 2crqA16 MET 94 HG2 0.05 0.28 0.06 -0.04 2.63 2.98 2crqA16 MET 94 HG3 0.02 -0.08 -0.07 -0.04 2.56 2.38 2crqA16 MET 94 HE3 -0.01 -0.02 -0.13 -0.04 2.10 1.89 2crqA16 CYS 95 H 0.13 0.58 0.35 -0.55 8.50 9.02 2crqA16 CYS 95 HA -0.14 0.25 0.65 -0.75 4.58 4.59 2crqA16 CYS 95 HB2 -0.58 0.07 -0.02 -0.04 2.97 2.40 2crqA16 CYS 95 HB3 -0.44 -0.09 -0.11 -0.04 2.97 2.30 2crqA16 VAL 96 H -0.19 0.21 0.27 -0.55 8.24 7.98 2crqA16 VAL 96 HA 0.12 0.46 1.17 -0.75 4.13 5.13 2crqA16 VAL 96 HB 0.01 -0.13 0.06 -0.04 2.12 2.03 2crqA16 VAL 96 HG13 0.22 0.05 -0.14 -0.04 0.97 1.06 2crqA16 VAL 96 HG23 0.02 0.00 -0.15 -0.04 0.95 0.79 2crqA16 PHE 97 H 0.28 0.42 0.30 -0.55 8.34 8.79 2crqA16 PHE 97 HA -0.08 0.13 1.03 -0.75 4.62 4.94 2crqA16 PHE 97 HB2 0.05 0.00 0.17 -0.04 3.15 3.33 2crqA16 PHE 97 HB3 0.01 0.08 -0.02 -0.04 3.06 3.09 2crqA16 PHE 97 HD2 -0.02 0.05 -0.15 -0.04 7.28 7.13 2crqA16 PHE 97 HE2 0.05 -0.01 -0.12 -0.04 7.38 7.26 2crqA16 PHE 97 HZ 0.05 0.02 -0.03 -0.04 7.32 7.32 2crqA16 ARG 98 H 0.02 0.49 0.26 -0.55 8.46 8.67 2crqA16 ARG 98 HA -0.05 0.22 0.88 -0.75 4.34 4.62 2crqA16 ARG 98 HB2 -0.06 0.01 0.08 -0.04 1.90 1.89 2crqA16 ARG 98 HB3 -0.03 -0.08 -0.09 -0.04 1.80 1.56 2crqA16 ARG 98 HG2 0.01 0.14 -0.14 -0.04 1.67 1.64 2crqA16 ARG 98 HG3 0.02 0.08 -0.46 -0.04 1.67 1.27 2crqA16 ARG 98 HD2 0.04 -0.08 -0.06 -0.04 3.22 3.09 2crqA16 ARG 98 HD3 0.03 0.02 -0.15 -0.04 3.22 3.08 2crqA16 HIS 99 H 0.06 0.13 0.11 -0.55 8.41 8.17 2crqA16 HIS 99 HA 0.03 0.26 0.84 -0.75 4.63 5.00 2crqA16 HIS 99 HB2 -0.01 0.07 0.07 -0.04 3.26 3.35 2crqA16 HIS 99 HB3 -0.02 -0.07 0.11 -0.04 3.20 3.18 2crqA16 HIS 99 HD2 0.01 0.01 0.02 -0.04 6.97 6.97 2crqA16 HIS 99 HE1 0.00 -0.11 -0.03 -0.04 7.75 7.57 2crqA16 LEU 100 H -0.44 0.24 -0.15 -0.55 8.37 7.47 2crqA16 LEU 100 HA -0.05 -0.06 0.16 -0.75 4.35 3.65 2crqA16 LEU 100 HB2 -0.35 0.07 -0.07 -0.04 1.64 1.24 2crqA16 LEU 100 HB3 -0.08 0.01 -0.21 -0.04 1.64 1.32 2crqA16 LEU 100 HG -0.09 -0.04 -0.33 -0.04 1.64 1.13 2crqA16 LEU 100 HD13 -0.07 0.02 -0.23 -0.04 0.93 0.60 2crqA16 LEU 100 HD23 -0.02 -0.05 -0.14 -0.04 0.89 0.64 2crqA16 SER 101 H 0.02 0.08 0.06 -0.55 8.46 8.07 2crqA16 SER 101 HA 0.08 0.11 0.46 -0.75 4.49 4.39 2crqA16 SER 101 HB2 0.03 0.02 0.11 -0.04 3.95 4.07 2crqA16 SER 101 HB3 0.02 -0.03 0.16 -0.04 3.93 4.04 2crqA16 LYS 102 H 0.11 0.34 0.26 -0.55 8.42 8.59 2crqA16 LYS 102 HA 0.08 0.05 0.26 -0.75 4.32 3.95 2crqA16 LYS 102 HB2 0.03 -0.00 -0.25 -0.04 1.87 1.61 2crqA16 LYS 102 HB3 0.03 -0.02 0.21 -0.04 1.79 1.96 2crqA16 LYS 102 HG2 0.04 0.04 0.06 -0.04 1.46 1.56 2crqA16 LYS 102 HG3 0.03 -0.01 0.01 -0.04 1.46 1.45 2crqA16 LYS 102 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 2crqA16 LYS 102 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 2crqA16 LYS 102 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2crqA16 LYS 102 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 2crqA16 LYS 103 H 0.03 0.18 -0.79 -0.55 8.42 7.29 2crqA16 LYS 103 HA 0.01 0.12 0.76 -0.75 4.32 4.46 2crqA16 LYS 103 HB2 0.01 0.16 -0.14 -0.04 1.87 1.86 2crqA16 LYS 103 HB3 0.00 -0.09 -0.19 -0.04 1.79 1.47 2crqA16 LYS 103 HG2 -0.00 0.04 -0.15 -0.04 1.46 1.30 2crqA16 LYS 103 HG3 0.00 -0.07 0.10 -0.04 1.46 1.45 2crqA16 LYS 103 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2crqA16 LYS 103 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 2crqA16 LYS 103 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2crqA16 LYS 103 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2crqA16 GLU 104 H 0.00 0.13 0.09 -0.55 8.60 8.27 2crqA16 GLU 104 HA 0.00 -0.01 0.31 -0.75 4.29 3.83 2crqA16 GLU 104 HB2 -0.02 0.01 -0.29 -0.04 2.09 1.75 2crqA16 GLU 104 HB3 -0.01 0.06 0.25 -0.04 1.99 2.24 2crqA16 GLU 104 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.36 2crqA16 GLU 104 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.28 2crqA16 GLU 105 H 0.01 0.06 -0.39 -0.55 8.60 7.73 2crqA16 GLU 105 HA 0.02 0.23 0.82 -0.75 4.29 4.60 2crqA16 GLU 105 HB2 0.02 0.21 -0.17 -0.04 2.09 2.10 2crqA16 GLU 105 HB3 0.08 -0.12 -0.20 -0.04 1.99 1.70 2crqA16 GLU 105 HG2 0.28 0.02 -0.06 -0.04 2.34 2.53 2crqA16 GLU 105 HG3 0.09 -0.08 -0.33 -0.04 2.34 1.98 2crqA16 LYS 106 H 0.04 0.26 0.11 -0.55 8.42 8.27 2crqA16 LYS 106 HA 0.02 0.15 0.93 -0.75 4.32 4.66 2crqA16 LYS 106 HB2 0.01 0.01 -0.11 -0.04 1.87 1.74 2crqA16 LYS 106 HB3 0.02 0.01 0.06 -0.04 1.79 1.83 2crqA16 LYS 106 HG2 0.01 0.03 -0.39 -0.04 1.46 1.08 2crqA16 LYS 106 HG3 0.01 -0.00 -0.03 -0.04 1.46 1.39 2crqA16 LYS 106 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.58 2crqA16 LYS 106 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 2crqA16 LYS 106 HE2 0.01 0.00 -0.09 -0.04 2.99 2.87 2crqA16 LYS 106 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 2crqA16 SER 107 H 0.02 0.15 0.05 -0.55 8.46 8.13 2crqA16 SER 107 HA 0.02 0.12 0.44 -0.75 4.49 4.31 2crqA16 SER 107 HB2 0.01 -0.04 0.21 -0.04 3.95 4.09 2crqA16 SER 107 HB3 0.01 0.05 0.10 -0.04 3.93 4.04 2crqA16 GLY 108 H 0.02 0.45 0.26 -0.55 8.43 8.61 2crqA16 GLY 108 HA2 0.01 0.16 0.84 -0.51 4.01 4.51 2crqA16 GLY 108 HA3 0.01 0.01 0.28 -0.51 4.01 3.81 2crqA16 PRO 109 HA 0.00 0.03 0.43 -0.51 4.44 4.40 2crqA16 PRO 109 HB2 0.00 0.01 -0.10 -0.04 2.28 2.15 2crqA16 PRO 109 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2crqA16 PRO 109 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 2crqA16 PRO 109 HG3 0.00 0.03 0.06 -0.04 2.03 2.09 2crqA16 PRO 109 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 2crqA16 PRO 109 HD3 0.00 0.13 0.16 -0.04 3.65 3.90 2crqA16 SER 110 H 0.00 0.11 0.11 -0.55 8.46 8.13 2crqA16 SER 110 HA 0.01 0.12 0.60 -0.75 4.49 4.46 2crqA16 SER 110 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 2crqA16 SER 110 HB3 0.00 -0.06 0.18 -0.04 3.93 4.01 2crqA16 SER 111 H 0.01 0.28 0.14 -0.55 8.46 8.34 2crqA16 SER 111 HA -0.00 -0.12 0.28 -0.75 4.49 3.90 2crqA16 SER 111 HB2 -0.00 0.03 0.12 -0.04 3.95 4.06 2crqA16 SER 111 HB3 -0.00 0.04 0.09 -0.04 3.93 4.02 2crqA16 GLY 112 H -0.00 -0.01 0.10 -0.55 8.43 7.96 2crqA16 GLY 112 HA2 -0.01 -0.03 0.20 -0.51 4.01 3.67 2crqA16 GLY 112 HA3 -0.00 0.20 0.54 -0.51 4.01 4.24