============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 4 1.000 6.206 -9.708 3.264 -99.200 -91.000 PHE 45 1.000 5.007 1.063 8.028 -99.200 -91.000 TYR 59 0.840 4.524 8.608 3.696 -99.200 -91.000 HIS 68 0.900 -1.491 -3.142 8.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nr2A103 MET 1 HA -0.06 -0.09 0.24 -0.75 4.52 3.86 2nr2A103 MET 1 HB2 -0.07 -0.12 0.14 -0.04 2.15 2.05 2nr2A103 MET 1 HB3 -0.05 -0.05 0.06 -0.04 2.03 1.96 2nr2A103 MET 1 HG2 -0.06 0.03 -0.24 -0.04 2.63 2.32 2nr2A103 MET 1 HG3 -0.10 0.12 -0.31 -0.04 2.56 2.23 2nr2A103 MET 1 HE3 -0.06 0.06 -0.26 -0.04 2.10 1.80 2nr2A103 GLN 2 H -0.12 0.05 0.20 -0.55 8.47 8.06 2nr2A103 GLN 2 HA -0.16 0.25 0.70 -0.75 4.36 4.40 2nr2A103 GLN 2 HB2 -0.13 -0.04 0.11 -0.04 2.15 2.05 2nr2A103 GLN 2 HB3 -0.26 -0.11 0.08 -0.04 2.02 1.69 2nr2A103 GLN 2 HG2 -0.35 0.06 -0.05 -0.04 2.40 2.02 2nr2A103 GLN 2 HG3 -0.13 0.03 -0.06 -0.04 2.39 2.19 2nr2A103 GLN 2 HE21 -0.36 0.02 -0.09 -0.04 6.97 6.49 2nr2A103 GLN 2 HE22 0.07 -0.00 -0.04 -0.04 7.69 7.67 2nr2A103 ILE 3 H -0.22 0.87 0.41 -0.55 8.25 8.76 2nr2A103 ILE 3 HA -0.38 -0.04 0.52 -0.75 4.18 3.52 2nr2A103 ILE 3 HB -0.16 0.07 0.10 -0.04 1.89 1.86 2nr2A103 ILE 3 HG12 -0.10 0.01 -0.18 -0.04 1.49 1.17 2nr2A103 ILE 3 HG13 -0.10 -0.05 -0.23 -0.04 1.21 0.79 2nr2A103 ILE 3 HG23 -0.15 -0.00 -0.11 -0.04 0.93 0.63 2nr2A103 ILE 3 HD13 -0.08 -0.02 -0.18 -0.04 0.88 0.56 2nr2A103 PHE 4 H -0.07 0.80 0.28 -0.55 8.34 8.79 2nr2A103 PHE 4 HA -0.05 0.29 0.86 -0.75 4.62 4.97 2nr2A103 PHE 4 HB2 -0.07 0.01 -0.17 -0.04 3.15 2.87 2nr2A103 PHE 4 HB3 -0.05 -0.03 -0.13 -0.04 3.06 2.81 2nr2A103 PHE 4 HD2 -0.04 0.12 -0.28 -0.04 7.28 7.03 2nr2A103 PHE 4 HE2 -0.02 0.04 -0.06 -0.04 7.38 7.31 2nr2A103 PHE 4 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.18 2nr2A103 VAL 5 H 0.10 0.69 0.34 -0.55 8.24 8.82 2nr2A103 VAL 5 HA -0.02 0.30 0.88 -0.75 4.13 4.54 2nr2A103 VAL 5 HB 0.02 -0.06 0.10 -0.04 2.12 2.13 2nr2A103 VAL 5 HG13 0.00 0.00 -0.19 -0.04 0.97 0.75 2nr2A103 VAL 5 HG23 -0.01 0.03 -0.26 -0.04 0.95 0.66 2nr2A103 LYS 6 H -0.08 0.75 0.39 -0.55 8.42 8.92 2nr2A103 LYS 6 HA -0.00 0.23 0.99 -0.75 4.32 4.79 2nr2A103 LYS 6 HB2 -0.08 -0.03 0.04 -0.04 1.87 1.77 2nr2A103 LYS 6 HB3 -0.02 -0.04 0.13 -0.04 1.79 1.82 2nr2A103 LYS 6 HG2 0.12 -0.04 -0.08 -0.04 1.46 1.41 2nr2A103 LYS 6 HG3 0.12 0.03 -0.27 -0.04 1.46 1.30 2nr2A103 LYS 6 HD2 0.02 0.07 0.02 -0.04 1.69 1.75 2nr2A103 LYS 6 HD3 -0.01 -0.07 -0.13 -0.04 1.68 1.43 2nr2A103 LYS 6 HE2 0.04 0.10 -0.09 -0.04 2.99 2.99 2nr2A103 LYS 6 HE3 0.01 -0.01 -0.17 -0.04 2.99 2.78 2nr2A103 THR 7 H 0.02 0.69 0.40 -0.55 8.28 8.84 2nr2A103 THR 7 HA 0.04 0.21 1.01 -0.75 4.39 4.89 2nr2A103 THR 7 HB 0.02 -0.02 0.18 -0.04 4.32 4.46 2nr2A103 THR 7 HG23 0.02 0.05 -0.05 -0.04 1.22 1.19 2nr2A103 LEU 8 H 0.03 0.26 0.20 -0.55 8.37 8.32 2nr2A103 LEU 8 HA 0.03 0.12 0.45 -0.75 4.35 4.20 2nr2A103 LEU 8 HB2 0.02 -0.06 0.11 -0.04 1.64 1.66 2nr2A103 LEU 8 HB3 0.01 0.03 0.09 -0.04 1.64 1.73 2nr2A103 LEU 8 HG 0.03 0.19 0.21 -0.04 1.64 2.03 2nr2A103 LEU 8 HD13 0.01 -0.02 0.09 -0.04 0.93 0.97 2nr2A103 LEU 8 HD23 0.01 0.00 0.05 -0.04 0.89 0.90 2nr2A103 THR 9 H 0.02 -0.05 -0.24 -0.55 8.28 7.46 2nr2A103 THR 9 HA 0.01 0.15 0.45 -0.75 4.39 4.25 2nr2A103 THR 9 HB 0.01 0.07 0.05 -0.04 4.32 4.40 2nr2A103 THR 9 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 2nr2A103 GLY 10 H 0.01 -0.16 -0.02 -0.55 8.43 7.71 2nr2A103 GLY 10 HA2 0.01 0.13 0.19 -0.51 4.01 3.83 2nr2A103 GLY 10 HA3 0.00 0.11 0.50 -0.51 4.01 4.11 2nr2A103 LYS 11 H 0.01 -0.14 0.20 -0.55 8.42 7.94 2nr2A103 LYS 11 HA -0.01 0.29 1.06 -0.75 4.32 4.90 2nr2A103 LYS 11 HB2 0.00 -0.01 0.01 -0.04 1.87 1.83 2nr2A103 LYS 11 HB3 0.01 -0.07 0.07 -0.04 1.79 1.76 2nr2A103 LYS 11 HG2 0.00 0.04 -0.12 -0.04 1.46 1.35 2nr2A103 LYS 11 HG3 -0.00 0.04 0.07 -0.04 1.46 1.53 2nr2A103 LYS 11 HD2 0.01 0.04 -0.03 -0.04 1.69 1.66 2nr2A103 LYS 11 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 2nr2A103 LYS 11 HE2 0.01 -0.07 -0.05 -0.04 2.99 2.84 2nr2A103 LYS 11 HE3 0.01 -0.01 -0.11 -0.04 2.99 2.84 2nr2A103 THR 12 H -0.02 0.28 0.15 -0.55 8.28 8.15 2nr2A103 THR 12 HA -0.01 0.26 0.85 -0.75 4.39 4.74 2nr2A103 THR 12 HB -0.11 -0.02 0.08 -0.04 4.32 4.24 2nr2A103 THR 12 HG23 -0.10 0.00 -0.24 -0.04 1.22 0.84 2nr2A103 ILE 13 H 0.04 0.82 0.29 -0.55 8.25 8.84 2nr2A103 ILE 13 HA 0.04 0.08 0.70 -0.75 4.18 4.25 2nr2A103 ILE 13 HB 0.03 -0.06 0.12 -0.04 1.89 1.93 2nr2A103 ILE 13 HG12 0.02 -0.02 -0.13 -0.04 1.49 1.32 2nr2A103 ILE 13 HG13 0.02 0.14 0.02 -0.04 1.21 1.35 2nr2A103 ILE 13 HG23 0.02 0.02 -0.11 -0.04 0.93 0.82 2nr2A103 ILE 13 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.81 2nr2A103 THR 14 H 0.08 0.20 0.14 -0.55 8.28 8.15 2nr2A103 THR 14 HA 0.12 0.24 0.98 -0.75 4.39 4.98 2nr2A103 THR 14 HB 0.10 -0.02 0.16 -0.04 4.32 4.51 2nr2A103 THR 14 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 2nr2A103 LEU 15 H -0.05 0.65 0.28 -0.55 8.37 8.70 2nr2A103 LEU 15 HA -0.02 0.08 0.86 -0.75 4.35 4.52 2nr2A103 LEU 15 HB2 -0.05 -0.01 -0.02 -0.04 1.64 1.51 2nr2A103 LEU 15 HB3 -0.03 0.05 -0.09 -0.04 1.64 1.52 2nr2A103 LEU 15 HG -0.00 -0.05 -0.24 -0.04 1.64 1.31 2nr2A103 LEU 15 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2nr2A103 LEU 15 HD23 -0.00 0.02 -0.15 -0.04 0.89 0.71 2nr2A103 GLU 16 H -0.03 0.15 0.18 -0.55 8.60 8.35 2nr2A103 GLU 16 HA -0.07 0.34 1.04 -0.75 4.29 4.84 2nr2A103 GLU 16 HB2 -0.03 -0.07 0.17 -0.04 2.09 2.13 2nr2A103 GLU 16 HB3 -0.04 0.09 0.03 -0.04 1.99 2.03 2nr2A103 GLU 16 HG2 -0.06 0.07 -0.06 -0.04 2.34 2.25 2nr2A103 GLU 16 HG3 -0.04 -0.02 -0.15 -0.04 2.34 2.09 2nr2A103 VAL 17 H -0.06 0.86 0.27 -0.55 8.24 8.76 2nr2A103 VAL 17 HA -0.03 0.05 0.72 -0.75 4.13 4.12 2nr2A103 VAL 17 HB -0.04 -0.04 -0.01 -0.04 2.12 2.00 2nr2A103 VAL 17 HG13 -0.04 -0.02 -0.29 -0.04 0.97 0.57 2nr2A103 VAL 17 HG23 -0.07 0.00 -0.32 -0.04 0.95 0.52 2nr2A103 GLU 18 H -0.03 0.13 0.21 -0.55 8.60 8.37 2nr2A103 GLU 18 HA -0.03 0.40 0.90 -0.75 4.29 4.80 2nr2A103 GLU 18 HB2 -0.02 -0.15 0.06 -0.04 2.09 1.95 2nr2A103 GLU 18 HB3 -0.02 0.01 0.11 -0.04 1.99 2.05 2nr2A103 GLU 18 HG2 -0.02 0.22 -0.10 -0.04 2.34 2.41 2nr2A103 GLU 18 HG3 -0.02 -0.04 -0.12 -0.04 2.34 2.11 2nr2A103 PRO 19 HA -0.02 0.13 0.29 -0.51 4.44 4.33 2nr2A103 PRO 19 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.29 2nr2A103 PRO 19 HB3 -0.02 0.20 0.07 -0.04 2.02 2.22 2nr2A103 PRO 19 HG2 -0.01 0.02 0.05 -0.04 2.03 2.04 2nr2A103 PRO 19 HG3 -0.02 0.11 0.05 -0.04 2.03 2.13 2nr2A103 PRO 19 HD2 -0.02 0.09 0.23 -0.04 3.68 3.94 2nr2A103 PRO 19 HD3 -0.03 0.31 0.16 -0.04 3.65 4.05 2nr2A103 SER 20 H -0.01 0.13 -0.42 -0.55 8.46 7.61 2nr2A103 SER 20 HA -0.01 0.12 0.91 -0.75 4.49 4.77 2nr2A103 SER 20 HB2 -0.01 0.03 -0.03 -0.04 3.95 3.90 2nr2A103 SER 20 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 2nr2A103 ASP 21 H -0.01 0.38 -0.17 -0.55 8.40 8.06 2nr2A103 ASP 21 HA -0.00 0.05 0.65 -0.75 4.63 4.57 2nr2A103 ASP 21 HB2 -0.01 0.09 0.15 -0.04 2.71 2.90 2nr2A103 ASP 21 HB3 -0.00 0.01 0.07 -0.04 2.70 2.74 2nr2A103 THR 22 H 0.01 0.08 0.19 -0.55 8.28 8.01 2nr2A103 THR 22 HA 0.03 0.31 0.60 -0.75 4.39 4.57 2nr2A103 THR 22 HB 0.03 0.15 0.26 -0.04 4.32 4.71 2nr2A103 THR 22 HG23 0.01 0.03 -0.19 -0.04 1.22 1.03 2nr2A103 ILE 23 H 0.06 0.53 0.33 -0.55 8.25 8.62 2nr2A103 ILE 23 HA 0.03 0.01 0.47 -0.75 4.18 3.94 2nr2A103 ILE 23 HB 0.07 0.12 -0.00 -0.04 1.89 2.03 2nr2A103 ILE 23 HG12 0.17 0.23 0.03 -0.04 1.49 1.89 2nr2A103 ILE 23 HG13 0.17 -0.03 -0.18 -0.04 1.21 1.14 2nr2A103 ILE 23 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.78 2nr2A103 ILE 23 HD13 0.14 -0.02 -0.17 -0.04 0.88 0.79 2nr2A103 GLU 24 H 0.03 0.39 0.01 -0.55 8.60 8.48 2nr2A103 GLU 24 HA 0.02 0.10 0.61 -0.75 4.29 4.26 2nr2A103 GLU 24 HB2 0.02 -0.02 -0.05 -0.04 2.09 2.00 2nr2A103 GLU 24 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 2nr2A103 GLU 24 HG2 0.01 0.01 -0.24 -0.04 2.34 2.08 2nr2A103 GLU 24 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 2nr2A103 ASN 25 H 0.01 0.03 -0.23 -0.55 8.53 7.80 2nr2A103 ASN 25 HA 0.00 0.05 0.45 -0.75 4.76 4.51 2nr2A103 ASN 25 HB2 0.00 0.12 0.13 -0.04 2.88 3.09 2nr2A103 ASN 25 HB3 -0.00 0.04 0.07 -0.04 2.79 2.85 2nr2A103 ASN 25 HD21 0.00 0.05 0.02 -0.04 7.03 7.06 2nr2A103 ASN 25 HD22 0.00 0.03 0.01 -0.04 7.74 7.73 2nr2A103 VAL 26 H 0.01 0.39 -0.16 -0.55 8.24 7.93 2nr2A103 VAL 26 HA -0.01 0.04 0.48 -0.75 4.13 3.88 2nr2A103 VAL 26 HB -0.00 0.06 0.02 -0.04 2.12 2.16 2nr2A103 VAL 26 HG13 -0.02 -0.00 -0.11 -0.04 0.97 0.79 2nr2A103 VAL 26 HG23 -0.01 0.06 -0.08 -0.04 0.95 0.87 2nr2A103 LYS 27 H 0.01 0.59 -0.16 -0.55 8.42 8.30 2nr2A103 LYS 27 HA 0.01 0.03 0.57 -0.75 4.32 4.17 2nr2A103 LYS 27 HB2 0.01 0.07 0.16 -0.04 1.87 2.07 2nr2A103 LYS 27 HB3 0.01 -0.05 0.09 -0.04 1.79 1.80 2nr2A103 LYS 27 HG2 0.01 -0.06 -0.12 -0.04 1.46 1.25 2nr2A103 LYS 27 HG3 0.01 0.00 -0.06 -0.04 1.46 1.37 2nr2A103 LYS 27 HD2 0.01 0.06 -0.27 -0.04 1.69 1.45 2nr2A103 LYS 27 HD3 0.01 -0.10 -0.16 -0.04 1.68 1.39 2nr2A103 LYS 27 HE2 0.02 -0.12 -0.24 -0.04 2.99 2.61 2nr2A103 LYS 27 HE3 0.02 -0.08 -0.01 -0.04 2.99 2.87 2nr2A103 ALA 28 H 0.00 0.45 -0.32 -0.55 8.40 7.98 2nr2A103 ALA 28 HA 0.00 0.03 0.69 -0.75 4.34 4.30 2nr2A103 ALA 28 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 2nr2A103 LYS 29 H -0.00 0.35 -0.21 -0.55 8.42 8.00 2nr2A103 LYS 29 HA -0.00 0.06 0.51 -0.75 4.32 4.13 2nr2A103 LYS 29 HB2 -0.01 0.22 0.13 -0.04 1.87 2.17 2nr2A103 LYS 29 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.74 2nr2A103 LYS 29 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.43 2nr2A103 LYS 29 HG3 -0.01 0.16 0.05 -0.04 1.46 1.63 2nr2A103 LYS 29 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.56 2nr2A103 LYS 29 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 2nr2A103 LYS 29 HE2 -0.01 -0.09 -0.12 -0.04 2.99 2.72 2nr2A103 LYS 29 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 2nr2A103 ILE 30 H 0.00 0.29 -0.39 -0.55 8.25 7.59 2nr2A103 ILE 30 HA 0.00 0.04 0.65 -0.75 4.18 4.11 2nr2A103 ILE 30 HB 0.01 0.11 0.09 -0.04 1.89 2.05 2nr2A103 ILE 30 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.38 2nr2A103 ILE 30 HG13 0.00 0.17 0.00 -0.04 1.21 1.34 2nr2A103 ILE 30 HG23 0.01 -0.03 0.00 -0.04 0.93 0.87 2nr2A103 ILE 30 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.74 2nr2A103 GLN 31 H 0.00 0.41 -0.23 -0.55 8.47 8.10 2nr2A103 GLN 31 HA 0.00 -0.26 0.46 -0.75 4.36 3.81 2nr2A103 GLN 31 HB2 0.00 0.10 0.22 -0.04 2.15 2.43 2nr2A103 GLN 31 HB3 0.00 0.03 0.19 -0.04 2.02 2.21 2nr2A103 GLN 31 HG2 0.00 0.02 -0.13 -0.04 2.40 2.26 2nr2A103 GLN 31 HG3 0.00 0.00 -0.33 -0.04 2.39 2.03 2nr2A103 GLN 31 HE21 0.00 0.07 -0.03 -0.04 6.97 6.98 2nr2A103 GLN 31 HE22 0.00 -0.06 -0.00 -0.04 7.69 7.59 2nr2A103 ASP 32 H 0.00 0.40 -0.24 -0.55 8.40 8.01 2nr2A103 ASP 32 HA 0.00 0.02 0.34 -0.75 4.63 4.24 2nr2A103 ASP 32 HB2 0.00 0.01 0.11 -0.04 2.71 2.79 2nr2A103 ASP 32 HB3 0.00 0.10 0.05 -0.04 2.70 2.81 2nr2A103 LYS 33 H 0.00 0.29 -0.26 -0.55 8.42 7.90 2nr2A103 LYS 33 HA 0.00 0.01 0.38 -0.75 4.32 3.95 2nr2A103 LYS 33 HB2 0.01 -0.09 0.21 -0.04 1.87 1.96 2nr2A103 LYS 33 HB3 0.01 -0.05 -0.03 -0.04 1.79 1.67 2nr2A103 LYS 33 HG2 0.00 0.14 0.06 -0.04 1.46 1.62 2nr2A103 LYS 33 HG3 0.01 -0.09 -0.01 -0.04 1.46 1.32 2nr2A103 LYS 33 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 2nr2A103 LYS 33 HD3 0.00 0.03 -0.00 -0.04 1.68 1.67 2nr2A103 LYS 33 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2nr2A103 LYS 33 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.92 2nr2A103 GLU 34 H 0.01 0.43 0.14 -0.55 8.60 8.62 2nr2A103 GLU 34 HA 0.01 0.12 0.61 -0.75 4.29 4.28 2nr2A103 GLU 34 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 2nr2A103 GLU 34 HB3 0.01 -0.03 -0.00 -0.04 1.99 1.92 2nr2A103 GLU 34 HG2 0.01 -0.03 0.03 -0.04 2.34 2.30 2nr2A103 GLU 34 HG3 0.01 -0.06 -0.01 -0.04 2.34 2.24 2nr2A103 GLY 35 H 0.01 0.21 0.12 -0.55 8.43 8.21 2nr2A103 GLY 35 HA2 0.00 0.23 0.32 -0.51 4.01 4.05 2nr2A103 GLY 35 HA3 0.00 0.09 0.77 -0.51 4.01 4.36 2nr2A103 ILE 36 H 0.01 0.18 0.08 -0.55 8.25 7.97 2nr2A103 ILE 36 HA 0.01 0.19 0.77 -0.75 4.18 4.39 2nr2A103 ILE 36 HB 0.01 -0.05 -0.04 -0.04 1.89 1.76 2nr2A103 ILE 36 HG12 0.01 0.03 -0.11 -0.04 1.49 1.38 2nr2A103 ILE 36 HG13 0.01 -0.02 -0.31 -0.04 1.21 0.84 2nr2A103 ILE 36 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 2nr2A103 ILE 36 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 2nr2A103 PRO 37 HA 0.01 0.20 0.55 -0.51 4.44 4.69 2nr2A103 PRO 37 HB2 0.01 -0.13 0.03 -0.04 2.28 2.15 2nr2A103 PRO 37 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2nr2A103 PRO 37 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 2nr2A103 PRO 37 HG3 0.00 0.11 0.01 -0.04 2.03 2.11 2nr2A103 PRO 37 HD2 0.01 0.07 0.21 -0.04 3.68 3.92 2nr2A103 PRO 37 HD3 0.00 0.33 0.16 -0.04 3.65 4.11 2nr2A103 PRO 38 HA 0.01 0.14 0.19 -0.51 4.44 4.27 2nr2A103 PRO 38 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 2nr2A103 PRO 38 HB3 0.01 0.03 -0.14 -0.04 2.02 1.88 2nr2A103 PRO 38 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2nr2A103 PRO 38 HG3 0.01 0.07 0.03 -0.04 2.03 2.09 2nr2A103 PRO 38 HD2 0.01 0.09 0.20 -0.04 3.68 3.93 2nr2A103 PRO 38 HD3 0.01 0.23 0.24 -0.04 3.65 4.08 2nr2A103 ASP 39 H 0.01 0.10 -0.17 -0.55 8.40 7.79 2nr2A103 ASP 39 HA 0.01 0.14 0.65 -0.75 4.63 4.67 2nr2A103 ASP 39 HB2 0.01 0.03 0.05 -0.04 2.71 2.76 2nr2A103 ASP 39 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 2nr2A103 GLN 40 H 0.01 0.20 -0.44 -0.55 8.47 7.69 2nr2A103 GLN 40 HA 0.01 0.01 0.53 -0.75 4.36 4.15 2nr2A103 GLN 40 HB2 0.01 -0.07 0.07 -0.04 2.15 2.12 2nr2A103 GLN 40 HB3 0.01 0.09 0.02 -0.04 2.02 2.09 2nr2A103 GLN 40 HG2 0.01 -0.09 0.15 -0.04 2.40 2.43 2nr2A103 GLN 40 HG3 0.01 -0.01 0.08 -0.04 2.39 2.43 2nr2A103 GLN 40 HE21 0.01 -0.03 0.04 -0.04 6.97 6.94 2nr2A103 GLN 40 HE22 0.01 0.03 0.04 -0.04 7.69 7.72 2nr2A103 GLN 41 H 0.01 0.18 -0.32 -0.55 8.47 7.80 2nr2A103 GLN 41 HA 0.01 0.05 0.48 -0.75 4.36 4.15 2nr2A103 GLN 41 HB2 0.01 0.09 0.07 -0.04 2.15 2.27 2nr2A103 GLN 41 HB3 0.01 -0.03 -0.10 -0.04 2.02 1.87 2nr2A103 GLN 41 HG2 0.01 -0.04 -0.14 -0.04 2.40 2.19 2nr2A103 GLN 41 HG3 0.01 0.20 -0.21 -0.04 2.39 2.35 2nr2A103 GLN 41 HE21 0.01 0.22 -0.43 -0.04 6.97 6.73 2nr2A103 GLN 41 HE22 0.01 0.40 0.08 -0.04 7.69 8.14 2nr2A103 ARG 42 H 0.02 0.67 0.34 -0.55 8.46 8.93 2nr2A103 ARG 42 HA 0.01 0.12 0.72 -0.75 4.34 4.44 2nr2A103 ARG 42 HB2 0.01 0.04 -0.10 -0.04 1.90 1.82 2nr2A103 ARG 42 HB3 0.01 -0.01 -0.08 -0.04 1.80 1.68 2nr2A103 ARG 42 HG2 0.01 0.06 -0.11 -0.04 1.67 1.59 2nr2A103 ARG 42 HG3 0.01 -0.01 -0.51 -0.04 1.67 1.12 2nr2A103 ARG 42 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.09 2nr2A103 ARG 42 HD3 0.01 -0.05 -0.07 -0.04 3.22 3.06 2nr2A103 LEU 43 H 0.01 0.24 0.14 -0.55 8.37 8.22 2nr2A103 LEU 43 HA 0.04 0.27 1.06 -0.75 4.35 4.97 2nr2A103 LEU 43 HB2 -0.01 -0.04 0.08 -0.04 1.64 1.63 2nr2A103 LEU 43 HB3 0.01 0.02 -0.01 -0.04 1.64 1.62 2nr2A103 LEU 43 HG 0.01 -0.01 -0.17 -0.04 1.64 1.43 2nr2A103 LEU 43 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.74 2nr2A103 LEU 43 HD23 0.02 0.02 -0.18 -0.04 0.89 0.71 2nr2A103 ILE 44 H 0.08 0.87 0.33 -0.55 8.25 8.99 2nr2A103 ILE 44 HA 0.03 0.31 0.98 -0.75 4.18 4.74 2nr2A103 ILE 44 HB 0.07 -0.07 0.01 -0.04 1.89 1.87 2nr2A103 ILE 44 HG12 0.04 0.03 -0.18 -0.04 1.49 1.34 2nr2A103 ILE 44 HG13 -0.00 -0.01 -0.14 -0.04 1.21 1.02 2nr2A103 ILE 44 HG23 -0.01 -0.03 -0.38 -0.04 0.93 0.47 2nr2A103 ILE 44 HD13 0.00 0.03 -0.25 -0.04 0.88 0.63 2nr2A103 PHE 45 H 0.07 0.83 0.21 -0.55 8.34 8.90 2nr2A103 PHE 45 HA 0.12 0.11 0.79 -0.75 4.62 4.88 2nr2A103 PHE 45 HB2 -0.02 -0.03 0.00 -0.04 3.15 3.06 2nr2A103 PHE 45 HB3 -0.08 0.03 0.03 -0.04 3.06 3.00 2nr2A103 PHE 45 HD2 -0.00 0.09 0.04 -0.04 7.28 7.36 2nr2A103 PHE 45 HE2 0.03 0.05 -0.01 -0.04 7.38 7.40 2nr2A103 PHE 45 HZ 0.02 0.00 -0.00 -0.04 7.32 7.30 2nr2A103 ALA 46 H -0.33 0.22 0.13 -0.55 8.40 7.88 2nr2A103 ALA 46 HA -0.34 0.06 0.33 -0.75 4.34 3.63 2nr2A103 ALA 46 HB3 -0.87 0.05 -0.01 -0.04 1.41 0.55 2nr2A103 GLY 47 H -0.11 0.05 -0.42 -0.55 8.43 7.41 2nr2A103 GLY 47 HA2 -0.07 -0.02 0.24 -0.51 4.01 3.65 2nr2A103 GLY 47 HA3 -0.08 0.15 0.70 -0.51 4.01 4.27 2nr2A103 LYS 48 H -0.11 0.35 -0.45 -0.55 8.42 7.65 2nr2A103 LYS 48 HA -0.03 0.04 0.58 -0.75 4.32 4.15 2nr2A103 LYS 48 HB2 -0.09 0.01 -0.04 -0.04 1.87 1.71 2nr2A103 LYS 48 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 2nr2A103 LYS 48 HG2 -0.02 -0.03 -0.03 -0.04 1.46 1.34 2nr2A103 LYS 48 HG3 -0.10 0.12 0.01 -0.04 1.46 1.45 2nr2A103 LYS 48 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 2nr2A103 LYS 48 HD3 0.05 -0.03 -0.00 -0.04 1.68 1.65 2nr2A103 LYS 48 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.94 2nr2A103 LYS 48 HE3 -0.07 0.01 0.03 -0.04 2.99 2.92 2nr2A103 GLN 49 H -0.02 0.16 0.18 -0.55 8.47 8.25 2nr2A103 GLN 49 HA -0.03 0.26 0.98 -0.75 4.36 4.81 2nr2A103 GLN 49 HB2 -0.01 0.00 0.09 -0.04 2.15 2.19 2nr2A103 GLN 49 HB3 0.00 -0.06 0.14 -0.04 2.02 2.07 2nr2A103 GLN 49 HG2 0.01 0.07 -0.28 -0.04 2.40 2.15 2nr2A103 GLN 49 HG3 -0.00 0.05 -0.01 -0.04 2.39 2.39 2nr2A103 GLN 49 HE21 0.02 -0.04 -0.09 -0.04 6.97 6.83 2nr2A103 GLN 49 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2nr2A103 LEU 50 H -0.09 0.59 0.25 -0.55 8.37 8.58 2nr2A103 LEU 50 HA -0.55 0.09 0.34 -0.75 4.35 3.48 2nr2A103 LEU 50 HB2 -0.08 -0.07 0.08 -0.04 1.64 1.53 2nr2A103 LEU 50 HB3 -0.22 0.02 -0.01 -0.04 1.64 1.38 2nr2A103 LEU 50 HG -0.09 0.13 -0.11 -0.04 1.64 1.53 2nr2A103 LEU 50 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.70 2nr2A103 LEU 50 HD23 -0.40 -0.01 -0.18 -0.04 0.89 0.26 2nr2A103 GLU 51 H 0.35 0.15 0.17 -0.55 8.60 8.72 2nr2A103 GLU 51 HA 0.08 0.19 0.89 -0.75 4.29 4.69 2nr2A103 GLU 51 HB2 0.14 0.09 0.07 -0.04 2.09 2.35 2nr2A103 GLU 51 HB3 0.17 -0.02 0.06 -0.04 1.99 2.16 2nr2A103 GLU 51 HG2 0.06 -0.16 -0.15 -0.04 2.34 2.05 2nr2A103 GLU 51 HG3 0.06 0.05 0.03 -0.04 2.34 2.44 2nr2A103 ASP 52 H 0.05 0.19 0.12 -0.55 8.40 8.22 2nr2A103 ASP 52 HA 0.04 0.05 0.23 -0.75 4.63 4.20 2nr2A103 ASP 52 HB2 0.03 -0.07 0.16 -0.04 2.71 2.79 2nr2A103 ASP 52 HB3 0.03 -0.01 0.01 -0.04 2.70 2.68 2nr2A103 GLY 53 H 0.03 0.17 -0.02 -0.55 8.43 8.06 2nr2A103 GLY 53 HA2 0.02 0.05 0.72 -0.51 4.01 4.30 2nr2A103 GLY 53 HA3 0.02 0.05 0.43 -0.51 4.01 3.99 2nr2A103 ARG 54 H 0.06 0.45 -0.12 -0.55 8.46 8.29 2nr2A103 ARG 54 HA -0.02 0.09 0.69 -0.75 4.34 4.34 2nr2A103 ARG 54 HB2 0.07 0.11 -0.03 -0.04 1.90 2.00 2nr2A103 ARG 54 HB3 -0.15 -0.01 0.06 -0.04 1.80 1.65 2nr2A103 ARG 54 HG2 0.03 -0.16 -0.40 -0.04 1.67 1.10 2nr2A103 ARG 54 HG3 -0.04 0.00 -0.05 -0.04 1.67 1.54 2nr2A103 ARG 54 HD2 -0.09 0.01 -0.01 -0.04 3.22 3.10 2nr2A103 ARG 54 HD3 -0.03 0.13 -0.05 -0.04 3.22 3.23 2nr2A103 THR 55 H -0.03 0.10 0.10 -0.55 8.28 7.90 2nr2A103 THR 55 HA 0.03 0.19 0.75 -0.75 4.39 4.60 2nr2A103 THR 55 HB 0.00 0.10 0.03 -0.04 4.32 4.41 2nr2A103 THR 55 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.04 2nr2A103 LEU 56 H 0.03 0.62 0.20 -0.55 8.37 8.67 2nr2A103 LEU 56 HA 0.12 0.09 0.71 -0.75 4.35 4.52 2nr2A103 LEU 56 HB2 0.00 0.03 0.23 -0.04 1.64 1.87 2nr2A103 LEU 56 HB3 -0.01 0.04 0.02 -0.04 1.64 1.65 2nr2A103 LEU 56 HG 0.03 0.03 -0.06 -0.04 1.64 1.59 2nr2A103 LEU 56 HD13 -0.02 -0.00 -0.06 -0.04 0.93 0.81 2nr2A103 LEU 56 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.71 2nr2A103 SER 57 H 0.01 0.67 0.23 -0.55 8.46 8.82 2nr2A103 SER 57 HA 0.01 0.05 0.38 -0.75 4.49 4.18 2nr2A103 SER 57 HB2 -0.00 0.02 0.06 -0.04 3.95 3.98 2nr2A103 SER 57 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.88 2nr2A103 ASP 58 H -0.02 -0.01 -0.37 -0.55 8.40 7.44 2nr2A103 ASP 58 HA -0.08 0.06 0.50 -0.75 4.63 4.35 2nr2A103 ASP 58 HB2 -0.09 -0.23 0.11 -0.04 2.71 2.46 2nr2A103 ASP 58 HB3 -0.26 0.20 -0.05 -0.04 2.70 2.55 2nr2A103 TYR 59 H 0.11 0.43 -0.36 -0.55 8.29 7.92 2nr2A103 TYR 59 HA 0.05 0.17 0.84 -0.75 4.56 4.87 2nr2A103 TYR 59 HB2 0.04 0.04 0.05 -0.04 3.06 3.15 2nr2A103 TYR 59 HB3 0.11 -0.03 0.07 -0.04 2.98 3.09 2nr2A103 TYR 59 HD2 0.04 0.08 -0.00 -0.04 7.15 7.24 2nr2A103 TYR 59 HE2 0.03 0.06 -0.01 -0.04 6.85 6.89 2nr2A103 ASN 60 H 0.07 0.38 -0.51 -0.55 8.53 7.91 2nr2A103 ASN 60 HA 0.05 0.03 0.32 -0.75 4.76 4.40 2nr2A103 ASN 60 HB2 0.09 0.07 0.17 -0.04 2.88 3.16 2nr2A103 ASN 60 HB3 0.05 -0.07 0.10 -0.04 2.79 2.83 2nr2A103 ASN 60 HD21 0.03 -0.07 0.01 -0.04 7.03 6.96 2nr2A103 ASN 60 HD22 0.02 -0.05 0.00 -0.04 7.74 7.67 2nr2A103 ILE 61 H 0.04 0.28 -0.15 -0.55 8.25 7.87 2nr2A103 ILE 61 HA -0.06 0.12 0.76 -0.75 4.18 4.25 2nr2A103 ILE 61 HB -0.03 -0.08 0.01 -0.04 1.89 1.74 2nr2A103 ILE 61 HG12 -0.36 -0.00 -0.15 -0.04 1.49 0.94 2nr2A103 ILE 61 HG13 0.09 0.08 -0.45 -0.04 1.21 0.90 2nr2A103 ILE 61 HG23 -0.23 -0.00 -0.17 -0.04 0.93 0.48 2nr2A103 ILE 61 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2nr2A103 GLN 62 H -0.09 0.11 0.09 -0.55 8.47 8.04 2nr2A103 GLN 62 HA -0.04 0.17 0.48 -0.75 4.36 4.22 2nr2A103 GLN 62 HB2 -0.03 0.06 0.06 -0.04 2.15 2.20 2nr2A103 GLN 62 HB3 -0.02 -0.10 0.16 -0.04 2.02 2.02 2nr2A103 GLN 62 HG2 0.01 -0.00 -0.17 -0.04 2.40 2.19 2nr2A103 GLN 62 HG3 0.02 0.11 0.00 -0.04 2.39 2.48 2nr2A103 GLN 62 HE21 0.04 -0.00 0.02 -0.04 6.97 6.98 2nr2A103 GLN 62 HE22 0.04 -0.01 0.01 -0.04 7.69 7.68 2nr2A103 LYS 63 H -0.04 0.08 0.14 -0.55 8.42 8.04 2nr2A103 LYS 63 HA -0.11 0.29 0.96 -0.75 4.32 4.72 2nr2A103 LYS 63 HB2 -0.07 -0.05 0.17 -0.04 1.87 1.89 2nr2A103 LYS 63 HB3 -0.05 -0.01 0.15 -0.04 1.79 1.84 2nr2A103 LYS 63 HG2 -0.03 -0.05 0.14 -0.04 1.46 1.48 2nr2A103 LYS 63 HG3 -0.04 0.04 -0.10 -0.04 1.46 1.33 2nr2A103 LYS 63 HD2 -0.03 0.00 0.03 -0.04 1.69 1.65 2nr2A103 LYS 63 HD3 -0.02 0.00 0.05 -0.04 1.68 1.66 2nr2A103 LYS 63 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2nr2A103 LYS 63 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2nr2A103 GLU 64 H -0.23 0.94 0.30 -0.55 8.60 9.06 2nr2A103 GLU 64 HA -0.59 -0.02 0.14 -0.75 4.29 3.07 2nr2A103 GLU 64 HB2 0.00 0.13 0.01 -0.04 2.09 2.20 2nr2A103 GLU 64 HB3 0.14 -0.02 0.16 -0.04 1.99 2.22 2nr2A103 GLU 64 HG2 -0.24 -0.01 -0.02 -0.04 2.34 2.02 2nr2A103 GLU 64 HG3 -0.10 -0.07 -0.15 -0.04 2.34 1.98 2nr2A103 SER 65 H -0.16 0.17 -0.24 -0.55 8.46 7.69 2nr2A103 SER 65 HA 0.04 0.14 0.49 -0.75 4.49 4.40 2nr2A103 SER 65 HB2 -0.12 -0.00 -0.16 -0.04 3.95 3.63 2nr2A103 SER 65 HB3 -0.25 0.01 -0.09 -0.04 3.93 3.56 2nr2A103 THR 66 H 0.06 0.15 0.16 -0.55 8.28 8.10 2nr2A103 THR 66 HA 0.04 0.37 1.11 -0.75 4.39 5.16 2nr2A103 THR 66 HB -0.01 -0.04 0.08 -0.04 4.32 4.30 2nr2A103 THR 66 HG23 -0.15 -0.01 -0.18 -0.04 1.22 0.84 2nr2A103 LEU 67 H -0.08 0.73 0.46 -0.55 8.37 8.93 2nr2A103 LEU 67 HA 0.09 0.12 0.95 -0.75 4.35 4.77 2nr2A103 LEU 67 HB2 -0.03 -0.06 -0.11 -0.04 1.64 1.41 2nr2A103 LEU 67 HB3 0.02 -0.01 -0.00 -0.04 1.64 1.61 2nr2A103 LEU 67 HG -0.12 0.17 0.02 -0.04 1.64 1.67 2nr2A103 LEU 67 HD13 -0.08 -0.02 -0.13 -0.04 0.93 0.66 2nr2A103 LEU 67 HD23 -0.40 0.00 -0.25 -0.04 0.89 0.20 2nr2A103 HIS 68 H 0.16 0.81 0.41 -0.55 8.41 9.24 2nr2A103 HIS 68 HA 0.04 0.13 0.95 -0.75 4.63 4.99 2nr2A103 HIS 68 HB2 0.04 0.07 0.19 -0.04 3.26 3.53 2nr2A103 HIS 68 HB3 0.02 0.02 -0.05 -0.04 3.20 3.15 2nr2A103 HIS 68 HD2 0.02 0.03 -0.09 -0.04 6.97 6.88 2nr2A103 HIS 68 HE1 0.07 -0.03 -0.02 -0.04 7.75 7.71 2nr2A103 LEU 69 H 0.09 0.65 0.35 -0.55 8.37 8.91 2nr2A103 LEU 69 HA 0.05 0.26 0.99 -0.75 4.35 4.89 2nr2A103 LEU 69 HB2 0.03 -0.04 0.00 -0.04 1.64 1.58 2nr2A103 LEU 69 HB3 0.04 -0.02 0.16 -0.04 1.64 1.78 2nr2A103 LEU 69 HG 0.02 -0.04 -0.25 -0.04 1.64 1.33 2nr2A103 LEU 69 HD13 0.02 0.04 0.01 -0.04 0.93 0.96 2nr2A103 LEU 69 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.77 2nr2A103 VAL 70 H 0.03 0.71 0.43 -0.55 8.24 8.87 2nr2A103 VAL 70 HA 0.02 0.07 0.77 -0.75 4.13 4.24 2nr2A103 VAL 70 HB 0.01 -0.00 0.11 -0.04 2.12 2.20 2nr2A103 VAL 70 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 2nr2A103 VAL 70 HG23 0.02 0.03 -0.15 -0.04 0.95 0.80 2nr2A103 LEU 71 H 0.01 0.10 0.15 -0.55 8.37 8.08 2nr2A103 LEU 71 HA 0.01 0.24 0.96 -0.75 4.35 4.80 2nr2A103 LEU 71 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 2nr2A103 LEU 71 HB3 0.01 0.09 0.16 -0.04 1.64 1.86 2nr2A103 LEU 71 HG 0.01 -0.10 -0.06 -0.04 1.64 1.45 2nr2A103 LEU 71 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 2nr2A103 LEU 71 HD23 0.01 0.01 -0.14 -0.04 0.89 0.72 2nr2A103 ARG 72 H 0.01 0.60 0.31 -0.55 8.46 8.83 2nr2A103 ARG 72 HA 0.01 0.03 0.51 -0.75 4.34 4.14 2nr2A103 ARG 72 HB2 0.01 0.22 0.14 -0.04 1.90 2.22 2nr2A103 ARG 72 HB3 0.01 -0.10 0.12 -0.04 1.80 1.79 2nr2A103 ARG 72 HG2 0.01 -0.11 -0.35 -0.04 1.67 1.18 2nr2A103 ARG 72 HG3 0.01 0.00 -0.09 -0.04 1.67 1.55 2nr2A103 ARG 72 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.07 2nr2A103 ARG 72 HD3 0.01 0.41 0.06 -0.04 3.22 3.66 2nr2A103 LEU 73 H 0.01 0.20 0.08 -0.55 8.37 8.10 2nr2A103 LEU 73 HA 0.00 0.13 0.67 -0.75 4.35 4.41 2nr2A103 LEU 73 HB2 0.00 -0.01 0.18 -0.04 1.64 1.78 2nr2A103 LEU 73 HB3 0.00 0.02 0.08 -0.04 1.64 1.70 2nr2A103 LEU 73 HG 0.00 0.04 -0.18 -0.04 1.64 1.46 2nr2A103 LEU 73 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 2nr2A103 LEU 73 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 2nr2A103 ARG 74 H 0.00 0.31 -0.17 -0.55 8.46 8.05 2nr2A103 ARG 74 HA 0.00 0.16 0.73 -0.75 4.34 4.49 2nr2A103 ARG 74 HB2 0.00 0.02 -0.04 -0.04 1.90 1.84 2nr2A103 ARG 74 HB3 0.00 0.00 0.06 -0.04 1.80 1.82 2nr2A103 ARG 74 HG2 0.00 -0.02 -0.06 -0.04 1.67 1.56 2nr2A103 ARG 74 HG3 0.00 -0.03 -0.30 -0.04 1.67 1.30 2nr2A103 ARG 74 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2nr2A103 ARG 74 HD3 0.00 0.03 0.01 -0.04 3.22 3.23 2nr2A103 GLY 75 H 0.00 0.13 -0.01 -0.55 8.43 8.01 2nr2A103 GLY 75 HA2 0.00 0.08 0.33 -0.51 4.01 3.91 2nr2A103 GLY 75 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 2nr2A103 GLY 76 H 0.00 0.10 0.02 -0.55 8.43 8.01 2nr2A103 GLY 76 HA2 0.00 0.13 0.30 -0.51 4.01 3.93 2nr2A103 GLY 76 HA3 0.00 0.06 0.19 -0.51 4.01 3.75