============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 10 0.900 1.326 15.898 -18.801 -99.200 -91.000 TYR 18 0.840 -1.697 16.778 7.348 -99.200 -91.000 TYR 40 0.840 -11.451 -8.255 3.123 -99.200 -91.000 TYR 46 0.840 1.839 -9.990 -6.457 -99.200 -91.000 HIS 56 0.900 -15.554 -6.255 -10.745 -99.200 -91.000 PHE 57 1.000 -14.458 -3.365 -5.656 -99.200 -91.000 PHE 73 1.000 3.501 -14.279 7.144 -99.200 -91.000 HIS 76 0.900 1.514 -21.002 -3.099 -99.200 -91.000 TYR 80 0.840 -4.800 -8.755 3.455 -99.200 -91.000 TYR 82 0.840 -8.328 -3.761 3.738 -99.200 -91.000 PHE 85 1.000 -16.106 2.193 -3.756 -99.200 -91.000 PHE 102 1.000 -11.411 -8.692 -10.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jwnA12 ALA 1 HA 0.00 -0.07 0.18 -0.75 4.34 3.70 2jwnA12 ALA 1 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.34 2jwnA12 ILE 2 H 0.00 0.15 0.08 -0.55 8.25 7.93 2jwnA12 ILE 2 HA 0.00 0.20 0.99 -0.75 4.18 4.62 2jwnA12 ILE 2 HB 0.00 0.01 -0.07 -0.04 1.89 1.79 2jwnA12 ILE 2 HG12 0.00 -0.03 0.07 -0.04 1.49 1.49 2jwnA12 ILE 2 HG13 0.00 -0.00 0.02 -0.04 1.21 1.19 2jwnA12 ILE 2 HG23 0.00 0.01 -0.12 -0.04 0.93 0.77 2jwnA12 ILE 2 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 2jwnA12 ALA 3 H 0.00 0.21 0.07 -0.55 8.40 8.13 2jwnA12 ALA 3 HA 0.00 0.24 0.97 -0.75 4.34 4.80 2jwnA12 ALA 3 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 2jwnA12 PRO 4 HA 0.00 0.00 0.40 -0.51 4.44 4.34 2jwnA12 PRO 4 HB2 0.00 0.01 -0.03 -0.04 2.28 2.22 2jwnA12 PRO 4 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2jwnA12 PRO 4 HG2 0.00 0.01 0.11 -0.04 2.03 2.11 2jwnA12 PRO 4 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2jwnA12 PRO 4 HD2 0.00 0.08 0.25 -0.04 3.68 3.97 2jwnA12 PRO 4 HD3 0.00 0.21 0.12 -0.04 3.65 3.94 2jwnA12 CYS 5 H 0.00 0.14 0.19 -0.55 8.50 8.29 2jwnA12 CYS 5 HA 0.01 0.16 0.85 -0.75 4.58 4.84 2jwnA12 CYS 5 HB2 0.01 -0.04 0.16 -0.04 2.97 3.06 2jwnA12 CYS 5 HB3 0.01 0.00 -0.02 -0.04 2.97 2.92 2jwnA12 MET 6 H 0.01 0.23 0.11 -0.55 8.47 8.27 2jwnA12 MET 6 HA 0.01 0.14 0.81 -0.75 4.52 4.72 2jwnA12 MET 6 HB2 0.01 -0.00 0.10 -0.04 2.15 2.21 2jwnA12 MET 6 HB3 0.01 0.02 -0.10 -0.04 2.03 1.91 2jwnA12 MET 6 HG2 0.01 0.00 -0.05 -0.04 2.63 2.55 2jwnA12 MET 6 HG3 0.01 0.02 -0.10 -0.04 2.56 2.44 2jwnA12 MET 6 HE3 0.01 -0.00 0.04 -0.04 2.10 2.10 2jwnA12 GLN 7 H 0.01 0.19 0.08 -0.55 8.47 8.20 2jwnA12 GLN 7 HA 0.03 0.12 0.78 -0.75 4.36 4.53 2jwnA12 GLN 7 HB2 0.02 0.05 0.01 -0.04 2.15 2.19 2jwnA12 GLN 7 HB3 0.01 0.02 0.03 -0.04 2.02 2.04 2jwnA12 GLN 7 HG2 0.01 -0.01 0.13 -0.04 2.40 2.48 2jwnA12 GLN 7 HG3 0.00 -0.01 0.09 -0.04 2.39 2.43 2jwnA12 GLN 7 HE21 0.00 0.02 0.03 -0.04 6.97 6.98 2jwnA12 GLN 7 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 2jwnA12 THR 8 H 0.04 0.22 0.17 -0.55 8.28 8.17 2jwnA12 THR 8 HA 0.04 -0.01 0.33 -0.75 4.39 4.00 2jwnA12 THR 8 HB 0.07 0.05 -0.05 -0.04 4.32 4.36 2jwnA12 THR 8 HG23 0.03 0.04 0.04 -0.04 1.22 1.28 2jwnA12 THR 9 H 0.03 0.11 0.20 -0.55 8.28 8.07 2jwnA12 THR 9 HA -0.06 0.15 0.81 -0.75 4.39 4.54 2jwnA12 THR 9 HB -0.02 0.08 0.07 -0.04 4.32 4.41 2jwnA12 THR 9 HG23 0.00 -0.01 0.08 -0.04 1.22 1.25 2jwnA12 HIS 10 H -0.30 0.21 0.04 -0.55 8.41 7.82 2jwnA12 HIS 10 HA 0.00 0.14 0.89 -0.75 4.63 4.91 2jwnA12 HIS 10 HB2 0.00 0.02 0.02 -0.04 3.26 3.27 2jwnA12 HIS 10 HB3 0.00 0.04 -0.12 -0.04 3.20 3.09 2jwnA12 HIS 10 HD2 0.00 0.21 -0.12 -0.04 6.97 7.02 2jwnA12 HIS 10 HE1 0.00 -0.02 0.02 -0.04 7.75 7.70 2jwnA12 SER 11 H 0.03 0.16 -0.01 -0.55 8.46 8.10 2jwnA12 SER 11 HA -0.03 0.09 0.54 -0.75 4.49 4.34 2jwnA12 SER 11 HB2 -0.01 0.01 0.01 -0.04 3.95 3.92 2jwnA12 SER 11 HB3 0.01 0.01 0.01 -0.04 3.93 3.91 2jwnA12 LYS 12 H -0.00 0.15 0.10 -0.55 8.42 8.11 2jwnA12 LYS 12 HA 0.03 0.17 0.73 -0.75 4.32 4.48 2jwnA12 LYS 12 HB2 0.00 -0.03 0.18 -0.04 1.87 1.99 2jwnA12 LYS 12 HB3 0.01 0.02 -0.03 -0.04 1.79 1.75 2jwnA12 LYS 12 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 2jwnA12 LYS 12 HG3 0.03 0.04 -0.02 -0.04 1.46 1.48 2jwnA12 LYS 12 HD2 0.03 0.06 -0.05 -0.04 1.69 1.69 2jwnA12 LYS 12 HD3 0.00 -0.04 0.07 -0.04 1.68 1.68 2jwnA12 LYS 12 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 2jwnA12 LYS 12 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 2jwnA12 MET 13 H 0.02 0.31 0.05 -0.55 8.47 8.30 2jwnA12 MET 13 HA 0.00 0.06 0.78 -0.75 4.52 4.61 2jwnA12 MET 13 HB2 0.00 0.03 0.02 -0.04 2.15 2.17 2jwnA12 MET 13 HB3 0.01 0.00 0.05 -0.04 2.03 2.05 2jwnA12 MET 13 HG2 0.01 0.01 0.14 -0.04 2.63 2.75 2jwnA12 MET 13 HG3 0.01 0.00 0.05 -0.04 2.56 2.57 2jwnA12 MET 13 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 2jwnA12 THR 14 H -0.01 0.14 0.17 -0.55 8.28 8.04 2jwnA12 THR 14 HA -0.01 0.05 0.26 -0.75 4.39 3.94 2jwnA12 THR 14 HB -0.01 0.08 0.03 -0.04 4.32 4.38 2jwnA12 THR 14 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.18 2jwnA12 ALA 15 H -0.01 0.18 0.12 -0.55 8.40 8.14 2jwnA12 ALA 15 HA -0.02 0.15 0.82 -0.75 4.34 4.55 2jwnA12 ALA 15 HB3 -0.01 0.02 0.15 -0.04 1.41 1.53 2jwnA12 GLY 16 H -0.04 0.35 -0.08 -0.55 8.43 8.12 2jwnA12 GLY 16 HA2 -0.09 0.15 0.72 -0.51 4.01 4.28 2jwnA12 GLY 16 HA3 -0.10 0.02 0.33 -0.51 4.01 3.75 2jwnA12 ALA 17 H -0.07 0.43 -0.13 -0.55 8.40 8.07 2jwnA12 ALA 17 HA -0.04 0.12 0.69 -0.75 4.34 4.36 2jwnA12 ALA 17 HB3 -0.00 0.02 -0.07 -0.04 1.41 1.31 2jwnA12 TYR 18 H 0.14 0.15 0.05 -0.55 8.29 8.07 2jwnA12 TYR 18 HA -0.00 0.02 0.53 -0.75 4.56 4.35 2jwnA12 TYR 18 HB2 -0.00 -0.14 0.18 -0.04 3.06 3.05 2jwnA12 TYR 18 HB3 -0.00 0.49 -0.01 -0.04 2.98 3.41 2jwnA12 TYR 18 HD2 -0.00 -0.08 0.04 -0.04 7.15 7.07 2jwnA12 TYR 18 HE2 -0.00 -0.00 0.00 -0.04 6.85 6.81 2jwnA12 THR 19 H 0.03 0.34 -0.13 -0.55 8.28 7.97 2jwnA12 THR 19 HA 0.05 0.17 1.04 -0.75 4.39 4.90 2jwnA12 THR 19 HB 0.01 -0.00 0.11 -0.04 4.32 4.40 2jwnA12 THR 19 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 2jwnA12 GLU 20 H 0.02 0.22 0.13 -0.55 8.60 8.42 2jwnA12 GLU 20 HA 0.02 0.21 0.81 -0.75 4.29 4.57 2jwnA12 GLU 20 HB2 0.01 -0.06 -0.34 -0.04 2.09 1.66 2jwnA12 GLU 20 HB3 0.01 -0.02 -0.07 -0.04 1.99 1.87 2jwnA12 GLU 20 HG2 0.01 0.07 -0.02 -0.04 2.34 2.35 2jwnA12 GLU 20 HG3 0.01 -0.04 -0.07 -0.04 2.34 2.20 2jwnA12 GLY 21 H 0.01 0.11 0.12 -0.55 8.43 8.13 2jwnA12 GLY 21 HA2 0.01 -0.03 0.31 -0.51 4.01 3.80 2jwnA12 GLY 21 HA3 0.01 0.09 0.67 -0.51 4.01 4.27 2jwnA12 PRO 22 HA 0.01 0.02 0.42 -0.51 4.44 4.39 2jwnA12 PRO 22 HB2 -0.00 0.05 0.05 -0.04 2.28 2.34 2jwnA12 PRO 22 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 2jwnA12 PRO 22 HG2 -0.00 0.01 0.11 -0.04 2.03 2.11 2jwnA12 PRO 22 HG3 0.00 -0.00 0.09 -0.04 2.03 2.08 2jwnA12 PRO 22 HD2 0.00 0.18 0.30 -0.04 3.68 4.13 2jwnA12 PRO 22 HD3 0.01 0.03 0.20 -0.04 3.65 3.84 2jwnA12 PRO 23 HA 0.04 -0.03 0.43 -0.51 4.44 4.37 2jwnA12 PRO 23 HB2 0.05 -0.12 -0.11 -0.04 2.28 2.05 2jwnA12 PRO 23 HB3 -0.04 0.15 0.17 -0.04 2.02 2.26 2jwnA12 PRO 23 HG2 0.01 0.09 0.04 -0.04 2.03 2.13 2jwnA12 PRO 23 HG3 -0.02 0.06 0.15 -0.04 2.03 2.17 2jwnA12 PRO 23 HD2 0.00 0.13 0.09 -0.04 3.68 3.86 2jwnA12 PRO 23 HD3 -0.01 0.06 0.06 -0.04 3.65 3.72 2jwnA12 GLN 24 H 0.23 -0.01 0.06 -0.55 8.47 8.21 2jwnA12 GLN 24 HA 0.06 0.20 0.36 -0.75 4.36 4.23 2jwnA12 GLN 24 HB2 0.12 -0.09 0.03 -0.04 2.15 2.18 2jwnA12 GLN 24 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 2jwnA12 GLN 24 HG2 0.08 0.04 0.02 -0.04 2.40 2.50 2jwnA12 GLN 24 HG3 0.05 -0.06 0.01 -0.04 2.39 2.35 2jwnA12 GLN 24 HE21 0.02 -0.04 0.01 -0.04 6.97 6.91 2jwnA12 GLN 24 HE22 0.01 -0.03 0.00 -0.04 7.69 7.64 2jwnA12 PRO 25 HA 0.02 0.10 0.40 -0.51 4.44 4.45 2jwnA12 PRO 25 HB2 -0.02 -0.02 0.07 -0.04 2.28 2.27 2jwnA12 PRO 25 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2jwnA12 PRO 25 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.05 2jwnA12 PRO 25 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2jwnA12 PRO 25 HD2 0.01 0.04 0.16 -0.04 3.68 3.84 2jwnA12 PRO 25 HD3 0.02 0.17 0.15 -0.04 3.65 3.95 2jwnA12 LEU 26 H 0.03 0.20 0.24 -0.55 8.37 8.29 2jwnA12 LEU 26 HA -0.08 0.06 0.60 -0.75 4.35 4.18 2jwnA12 LEU 26 HB2 0.02 -0.21 0.16 -0.04 1.64 1.58 2jwnA12 LEU 26 HB3 0.10 0.20 0.22 -0.04 1.64 2.11 2jwnA12 LEU 26 HG 0.04 -0.06 -0.02 -0.04 1.64 1.56 2jwnA12 LEU 26 HD13 0.03 0.08 0.18 -0.04 0.93 1.18 2jwnA12 LEU 26 HD23 0.00 -0.04 -0.21 -0.04 0.89 0.60 2jwnA12 SER 27 H -0.05 0.07 0.17 -0.55 8.46 8.10 2jwnA12 SER 27 HA -0.05 0.20 0.32 -0.75 4.49 4.20 2jwnA12 SER 27 HB2 -0.07 0.13 0.15 -0.04 3.95 4.11 2jwnA12 SER 27 HB3 -0.03 -0.08 0.14 -0.04 3.93 3.92 2jwnA12 ALA 28 H -0.03 0.19 0.19 -0.55 8.40 8.21 2jwnA12 ALA 28 HA -0.01 0.16 0.43 -0.75 4.34 4.17 2jwnA12 ALA 28 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 2jwnA12 GLU 29 H -0.01 0.12 -0.06 -0.55 8.60 8.10 2jwnA12 GLU 29 HA -0.00 0.10 0.43 -0.75 4.29 4.06 2jwnA12 GLU 29 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 2jwnA12 GLU 29 HB3 -0.00 0.07 0.00 -0.04 1.99 2.02 2jwnA12 GLU 29 HG2 -0.01 -0.08 0.08 -0.04 2.34 2.29 2jwnA12 GLU 29 HG3 -0.01 0.05 0.04 -0.04 2.34 2.38 2jwnA12 GLU 30 H -0.01 0.06 -0.30 -0.55 8.60 7.80 2jwnA12 GLU 30 HA 0.01 0.06 0.41 -0.75 4.29 4.01 2jwnA12 GLU 30 HB2 0.00 0.13 0.08 -0.04 2.09 2.26 2jwnA12 GLU 30 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 2jwnA12 GLU 30 HG2 0.03 0.01 0.05 -0.04 2.34 2.40 2jwnA12 GLU 30 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 2jwnA12 LYS 31 H -0.00 0.33 -0.38 -0.55 8.42 7.81 2jwnA12 LYS 31 HA -0.00 0.03 0.39 -0.75 4.32 3.99 2jwnA12 LYS 31 HB2 -0.01 0.16 0.21 -0.04 1.87 2.19 2jwnA12 LYS 31 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 2jwnA12 LYS 31 HG2 -0.01 -0.03 -0.04 -0.04 1.46 1.34 2jwnA12 LYS 31 HG3 -0.01 0.16 -0.10 -0.04 1.46 1.48 2jwnA12 LYS 31 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 2jwnA12 LYS 31 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 2jwnA12 LYS 31 HE2 -0.01 0.19 -0.11 -0.04 2.99 3.02 2jwnA12 LYS 31 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2jwnA12 LYS 32 H -0.00 0.49 0.04 -0.55 8.42 8.39 2jwnA12 LYS 32 HA 0.00 0.02 0.33 -0.75 4.32 3.91 2jwnA12 LYS 32 HB2 0.00 0.09 0.18 -0.04 1.87 2.10 2jwnA12 LYS 32 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 2jwnA12 LYS 32 HG2 -0.00 0.01 0.07 -0.04 1.46 1.50 2jwnA12 LYS 32 HG3 -0.00 0.04 0.10 -0.04 1.46 1.56 2jwnA12 LYS 32 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 2jwnA12 LYS 32 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.59 2jwnA12 LYS 32 HE2 -0.00 0.16 -0.23 -0.04 2.99 2.87 2jwnA12 LYS 32 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2jwnA12 GLU 33 H 0.01 0.39 -0.40 -0.55 8.60 8.06 2jwnA12 GLU 33 HA 0.01 0.05 0.61 -0.75 4.29 4.21 2jwnA12 GLU 33 HB2 0.01 0.08 0.16 -0.04 2.09 2.30 2jwnA12 GLU 33 HB3 0.02 -0.00 0.01 -0.04 1.99 1.97 2jwnA12 GLU 33 HG2 0.01 0.06 0.01 -0.04 2.34 2.37 2jwnA12 GLU 33 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.25 2jwnA12 ILE 34 H 0.01 0.55 0.01 -0.55 8.25 8.27 2jwnA12 ILE 34 HA 0.02 0.07 0.37 -0.75 4.18 3.89 2jwnA12 ILE 34 HB 0.00 -0.05 0.00 -0.04 1.89 1.81 2jwnA12 ILE 34 HG12 0.00 0.28 0.32 -0.04 1.49 2.05 2jwnA12 ILE 34 HG13 -0.00 -0.02 0.00 -0.04 1.21 1.16 2jwnA12 ILE 34 HG23 0.01 -0.03 -0.01 -0.04 0.93 0.86 2jwnA12 ILE 34 HD13 0.00 -0.04 -0.10 -0.04 0.88 0.70 2jwnA12 ASP 35 H 0.01 0.76 -0.03 -0.55 8.40 8.59 2jwnA12 ASP 35 HA 0.00 0.07 0.38 -0.75 4.63 4.32 2jwnA12 ASP 35 HB2 0.00 0.15 0.08 -0.04 2.71 2.90 2jwnA12 ASP 35 HB3 0.00 -0.19 0.02 -0.04 2.70 2.50 2jwnA12 LYS 36 H 0.02 0.27 -0.45 -0.55 8.42 7.71 2jwnA12 LYS 36 HA 0.02 -0.03 0.30 -0.75 4.32 3.85 2jwnA12 LYS 36 HB2 0.02 0.26 0.12 -0.04 1.87 2.23 2jwnA12 LYS 36 HB3 0.02 -0.13 0.04 -0.04 1.79 1.67 2jwnA12 LYS 36 HG2 0.01 -0.11 0.08 -0.04 1.46 1.40 2jwnA12 LYS 36 HG3 0.01 0.40 0.22 -0.04 1.46 2.05 2jwnA12 LYS 36 HD2 0.01 0.04 0.14 -0.04 1.69 1.85 2jwnA12 LYS 36 HD3 0.01 -0.11 0.05 -0.04 1.68 1.59 2jwnA12 LYS 36 HE2 0.01 -0.07 0.02 -0.04 2.99 2.91 2jwnA12 LYS 36 HE3 0.01 0.13 -0.05 -0.04 2.99 3.04 2jwnA12 ARG 37 H 0.04 0.39 -0.42 -0.55 8.46 7.91 2jwnA12 ARG 37 HA 0.08 0.10 0.51 -0.75 4.34 4.27 2jwnA12 ARG 37 HB2 0.13 -0.07 -0.21 -0.04 1.90 1.70 2jwnA12 ARG 37 HB3 0.06 -0.16 -0.40 -0.04 1.80 1.26 2jwnA12 ARG 37 HG2 0.04 0.10 0.07 -0.04 1.67 1.84 2jwnA12 ARG 37 HG3 0.06 0.01 -0.04 -0.04 1.67 1.66 2jwnA12 ARG 37 HD2 0.04 -0.12 -0.05 -0.04 3.22 3.04 2jwnA12 ARG 37 HD3 0.06 -0.02 -0.19 -0.04 3.22 3.03 2jwnA12 SER 38 H 0.05 0.39 -0.08 -0.55 8.46 8.28 2jwnA12 SER 38 HA 0.05 0.10 1.29 -0.75 4.49 5.18 2jwnA12 SER 38 HB2 0.02 -0.06 0.06 -0.04 3.95 3.93 2jwnA12 SER 38 HB3 0.01 -0.05 0.03 -0.04 3.93 3.87 2jwnA12 VAL 39 H 0.02 0.55 0.38 -0.55 8.24 8.64 2jwnA12 VAL 39 HA 0.12 0.01 1.04 -0.75 4.13 4.56 2jwnA12 VAL 39 HB 0.06 0.08 0.11 -0.04 2.12 2.33 2jwnA12 VAL 39 HG13 0.16 -0.02 -0.20 -0.04 0.97 0.86 2jwnA12 VAL 39 HG23 -0.04 0.05 -0.03 -0.04 0.95 0.89 2jwnA12 TYR 40 H 0.18 0.91 0.40 -0.55 8.29 9.23 2jwnA12 TYR 40 HA -0.08 0.13 0.97 -0.75 4.56 4.82 2jwnA12 TYR 40 HB2 0.30 -0.00 -0.07 -0.04 3.06 3.25 2jwnA12 TYR 40 HB3 0.07 -0.02 0.08 -0.04 2.98 3.06 2jwnA12 TYR 40 HD2 -0.29 -0.03 -0.12 -0.04 7.15 6.67 2jwnA12 TYR 40 HE2 -0.16 -0.02 -0.11 -0.04 6.85 6.52 2jwnA12 VAL 41 H -0.60 0.95 0.47 -0.55 8.24 8.51 2jwnA12 VAL 41 HA -0.40 0.31 1.06 -0.75 4.13 4.35 2jwnA12 VAL 41 HB -0.34 -0.05 0.20 -0.04 2.12 1.88 2jwnA12 VAL 41 HG13 -0.10 0.02 -0.14 -0.04 0.97 0.71 2jwnA12 VAL 41 HG23 -0.43 -0.02 -0.21 -0.04 0.95 0.26 2jwnA12 GLY 42 H -0.55 0.82 0.39 -0.55 8.43 8.54 2jwnA12 GLY 42 HA2 -0.28 0.12 1.17 -0.51 4.01 4.51 2jwnA12 GLY 42 HA3 -0.25 0.04 0.39 -0.51 4.01 3.68 2jwnA12 ASN 43 H 0.03 0.13 0.28 -0.55 8.53 8.43 2jwnA12 ASN 43 HA 0.03 0.04 0.49 -0.75 4.76 4.56 2jwnA12 ASN 43 HB2 0.02 -0.06 0.08 -0.04 2.88 2.88 2jwnA12 ASN 43 HB3 0.00 0.19 0.27 -0.04 2.79 3.21 2jwnA12 ASN 43 HD21 0.02 0.09 -0.05 -0.04 7.03 7.04 2jwnA12 ASN 43 HD22 0.02 -0.10 -0.04 -0.04 7.74 7.57 2jwnA12 VAL 44 H -0.01 0.47 0.14 -0.55 8.24 8.29 2jwnA12 VAL 44 HA 0.02 0.19 0.64 -0.75 4.13 4.22 2jwnA12 VAL 44 HB -0.03 0.07 -0.19 -0.04 2.12 1.93 2jwnA12 VAL 44 HG13 -0.11 -0.01 -0.35 -0.04 0.97 0.46 2jwnA12 VAL 44 HG23 0.01 0.03 -0.09 -0.04 0.95 0.85 2jwnA12 ASP 45 H 0.01 0.18 0.08 -0.55 8.40 8.12 2jwnA12 ASP 45 HA -0.01 0.24 0.85 -0.75 4.63 4.96 2jwnA12 ASP 45 HB2 0.03 0.00 -0.05 -0.04 2.71 2.65 2jwnA12 ASP 45 HB3 0.08 0.02 0.09 -0.04 2.70 2.84 2jwnA12 TYR 46 H 0.23 0.20 0.09 -0.55 8.29 8.26 2jwnA12 TYR 46 HA 0.00 0.03 0.51 -0.75 4.56 4.35 2jwnA12 TYR 46 HB2 -0.00 0.02 0.19 -0.04 3.06 3.22 2jwnA12 TYR 46 HB3 -0.00 0.02 0.01 -0.04 2.98 2.97 2jwnA12 TYR 46 HD2 -0.01 0.03 -0.00 -0.04 7.15 7.13 2jwnA12 TYR 46 HE2 -0.02 -0.02 -0.08 -0.04 6.85 6.69 2jwnA12 GLY 47 H 0.01 0.25 0.27 -0.55 8.43 8.42 2jwnA12 GLY 47 HA2 0.04 0.04 0.41 -0.51 4.01 3.99 2jwnA12 GLY 47 HA3 0.01 0.08 0.29 -0.51 4.01 3.88 2jwnA12 SER 48 H 0.00 0.37 0.24 -0.55 8.46 8.53 2jwnA12 SER 48 HA 0.04 0.16 0.94 -0.75 4.49 4.87 2jwnA12 SER 48 HB2 0.11 0.05 0.06 -0.04 3.95 4.14 2jwnA12 SER 48 HB3 0.20 -0.01 0.02 -0.04 3.93 4.10 2jwnA12 THR 49 H 0.05 0.10 0.18 -0.55 8.28 8.06 2jwnA12 THR 49 HA -0.02 0.31 0.86 -0.75 4.39 4.79 2jwnA12 THR 49 HB 0.02 -0.12 0.15 -0.04 4.32 4.33 2jwnA12 THR 49 HG23 0.03 0.06 -0.21 -0.04 1.22 1.06 2jwnA12 ALA 50 H -0.00 0.23 0.13 -0.55 8.40 8.21 2jwnA12 ALA 50 HA -0.01 0.14 0.30 -0.75 4.34 4.01 2jwnA12 ALA 50 HB3 -0.01 0.06 0.06 -0.04 1.41 1.47 2jwnA12 GLN 51 H 0.02 0.12 -0.06 -0.55 8.47 8.00 2jwnA12 GLN 51 HA 0.03 0.13 0.36 -0.75 4.36 4.12 2jwnA12 GLN 51 HB2 0.02 0.03 0.09 -0.04 2.15 2.25 2jwnA12 GLN 51 HB3 0.03 -0.02 0.01 -0.04 2.02 2.00 2jwnA12 GLN 51 HG2 0.03 0.02 -0.11 -0.04 2.40 2.30 2jwnA12 GLN 51 HG3 0.02 0.04 0.03 -0.04 2.39 2.44 2jwnA12 GLN 51 HE21 0.01 0.01 -0.01 -0.04 6.97 6.95 2jwnA12 GLN 51 HE22 0.01 0.03 -0.02 -0.04 7.69 7.68 2jwnA12 ASP 52 H 0.05 0.01 -0.44 -0.55 8.40 7.47 2jwnA12 ASP 52 HA 0.10 0.11 0.41 -0.75 4.63 4.49 2jwnA12 ASP 52 HB2 0.07 -0.08 0.15 -0.04 2.71 2.81 2jwnA12 ASP 52 HB3 0.14 0.13 0.12 -0.04 2.70 3.05 2jwnA12 LEU 53 H 0.07 0.34 -0.27 -0.55 8.37 7.96 2jwnA12 LEU 53 HA 0.05 0.06 0.34 -0.75 4.35 4.05 2jwnA12 LEU 53 HB2 0.01 0.10 0.15 -0.04 1.64 1.86 2jwnA12 LEU 53 HB3 0.02 -0.02 -0.10 -0.04 1.64 1.50 2jwnA12 LEU 53 HG 0.03 0.01 -0.11 -0.04 1.64 1.52 2jwnA12 LEU 53 HD13 -0.07 -0.03 -0.22 -0.04 0.93 0.58 2jwnA12 LEU 53 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.64 2jwnA12 GLU 54 H 0.06 0.58 -0.04 -0.55 8.60 8.65 2jwnA12 GLU 54 HA 0.10 0.04 0.36 -0.75 4.29 4.04 2jwnA12 GLU 54 HB2 0.05 0.06 0.12 -0.04 2.09 2.28 2jwnA12 GLU 54 HB3 0.05 0.00 -0.04 -0.04 1.99 1.97 2jwnA12 GLU 54 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 2jwnA12 GLU 54 HG3 0.01 0.08 -0.05 -0.04 2.34 2.34 2jwnA12 ALA 55 H 0.09 0.44 -0.24 -0.55 8.40 8.15 2jwnA12 ALA 55 HA 0.07 0.02 0.27 -0.75 4.34 3.94 2jwnA12 ALA 55 HB3 0.08 0.04 0.11 -0.04 1.41 1.59 2jwnA12 HIS 56 H 0.17 0.37 -0.27 -0.55 8.41 8.13 2jwnA12 HIS 56 HA -0.03 0.03 0.29 -0.75 4.63 4.17 2jwnA12 HIS 56 HB2 0.10 -0.01 0.10 -0.04 3.26 3.41 2jwnA12 HIS 56 HB3 -0.33 0.08 0.07 -0.04 3.20 2.98 2jwnA12 HIS 56 HD2 -0.94 0.03 -0.22 -0.04 6.97 5.80 2jwnA12 HIS 56 HE1 0.07 -0.01 -0.01 -0.04 7.75 7.76 2jwnA12 PHE 57 H 0.23 0.45 -0.19 -0.55 8.34 8.28 2jwnA12 PHE 57 HA 0.13 0.14 0.63 -0.75 4.62 4.76 2jwnA12 PHE 57 HB2 0.05 0.08 0.03 -0.04 3.15 3.27 2jwnA12 PHE 57 HB3 0.38 -0.05 -0.07 -0.04 3.06 3.28 2jwnA12 PHE 57 HD2 0.15 0.10 -0.03 -0.04 7.28 7.45 2jwnA12 PHE 57 HE2 -0.09 0.00 -0.11 -0.04 7.38 7.15 2jwnA12 PHE 57 HZ -0.11 0.03 -0.13 -0.04 7.32 7.08 2jwnA12 SER 58 H 0.16 0.44 -0.24 -0.55 8.46 8.27 2jwnA12 SER 58 HA 0.20 0.17 0.42 -0.75 4.49 4.53 2jwnA12 SER 58 HB2 0.10 -0.01 0.02 -0.04 3.95 4.03 2jwnA12 SER 58 HB3 0.07 0.09 0.10 -0.04 3.93 4.14 2jwnA12 SER 59 H 0.01 0.35 -0.28 -0.55 8.46 7.99 2jwnA12 SER 59 HA -0.01 0.02 0.46 -0.75 4.49 4.20 2jwnA12 SER 59 HB2 -0.13 0.15 0.03 -0.04 3.95 3.97 2jwnA12 SER 59 HB3 -0.07 -0.06 0.08 -0.04 3.93 3.84 2jwnA12 CYS 60 H 0.04 0.37 -0.61 -0.55 8.50 7.75 2jwnA12 CYS 60 HA -0.06 0.10 0.65 -0.75 4.58 4.51 2jwnA12 CYS 60 HB2 0.02 0.17 0.04 -0.04 2.97 3.15 2jwnA12 CYS 60 HB3 -0.12 -0.08 0.04 -0.04 2.97 2.77 2jwnA12 GLY 61 H 0.03 0.51 -0.36 -0.55 8.43 8.06 2jwnA12 GLY 61 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.74 2jwnA12 GLY 61 HA3 -0.10 0.02 0.68 -0.51 4.01 4.10 2jwnA12 SER 62 H 0.08 0.05 0.15 -0.55 8.46 8.20 2jwnA12 SER 62 HA 0.12 0.18 0.74 -0.75 4.49 4.77 2jwnA12 SER 62 HB2 0.08 -0.12 0.17 -0.04 3.95 4.04 2jwnA12 SER 62 HB3 0.07 0.11 0.02 -0.04 3.93 4.09 2jwnA12 ILE 63 H 0.13 0.21 0.17 -0.55 8.25 8.21 2jwnA12 ILE 63 HA 0.00 0.06 0.59 -0.75 4.18 4.08 2jwnA12 ILE 63 HB 0.02 -0.02 0.07 -0.04 1.89 1.91 2jwnA12 ILE 63 HG12 -0.25 0.02 -0.22 -0.04 1.49 1.00 2jwnA12 ILE 63 HG13 0.19 0.10 -0.14 -0.04 1.21 1.32 2jwnA12 ILE 63 HG23 -0.15 0.02 -0.22 -0.04 0.93 0.54 2jwnA12 ILE 63 HD13 0.04 -0.00 -0.07 -0.04 0.88 0.81 2jwnA12 ASN 64 H -0.07 0.60 0.50 -0.55 8.53 9.02 2jwnA12 ASN 64 HA 0.01 0.12 0.71 -0.75 4.76 4.84 2jwnA12 ASN 64 HB2 0.04 -0.12 -0.66 -0.04 2.88 2.10 2jwnA12 ASN 64 HB3 -0.01 0.04 -0.20 -0.04 2.79 2.58 2jwnA12 ASN 64 HD21 0.02 0.10 -0.14 -0.04 7.03 6.97 2jwnA12 ASN 64 HD22 0.02 -0.06 -0.06 -0.04 7.74 7.60 2jwnA12 ARG 65 H -0.10 0.63 0.34 -0.55 8.46 8.78 2jwnA12 ARG 65 HA -0.04 0.11 0.63 -0.75 4.34 4.28 2jwnA12 ARG 65 HB2 -0.04 -0.03 -0.09 -0.04 1.90 1.70 2jwnA12 ARG 65 HB3 -0.03 -0.01 0.05 -0.04 1.80 1.77 2jwnA12 ARG 65 HG2 -0.01 0.07 -0.06 -0.04 1.67 1.62 2jwnA12 ARG 65 HG3 -0.01 -0.03 -0.54 -0.04 1.67 1.04 2jwnA12 ARG 65 HD2 -0.00 -0.01 -0.11 -0.04 3.22 3.05 2jwnA12 ARG 65 HD3 -0.01 -0.01 -0.12 -0.04 3.22 3.04 2jwnA12 ILE 66 H -0.05 0.29 0.20 -0.55 8.25 8.15 2jwnA12 ILE 66 HA -0.09 0.26 0.74 -0.75 4.18 4.33 2jwnA12 ILE 66 HB -0.11 0.04 0.01 -0.04 1.89 1.79 2jwnA12 ILE 66 HG12 -0.05 -0.02 -0.05 -0.04 1.49 1.34 2jwnA12 ILE 66 HG13 -0.04 -0.01 -0.22 -0.04 1.21 0.90 2jwnA12 ILE 66 HG23 -0.16 -0.03 -0.15 -0.04 0.93 0.55 2jwnA12 ILE 66 HD13 -0.04 -0.03 -0.09 -0.04 0.88 0.68 2jwnA12 THR 67 H -0.01 0.81 0.36 -0.55 8.28 8.89 2jwnA12 THR 67 HA 0.01 0.14 0.91 -0.75 4.39 4.70 2jwnA12 THR 67 HB 0.17 -0.02 0.16 -0.04 4.32 4.59 2jwnA12 THR 67 HG23 0.07 0.01 -0.10 -0.04 1.22 1.16 2jwnA12 ILE 68 H -0.01 0.28 0.13 -0.55 8.25 8.10 2jwnA12 ILE 68 HA -0.08 0.21 1.09 -0.75 4.18 4.65 2jwnA12 ILE 68 HB -0.07 -0.01 0.06 -0.04 1.89 1.83 2jwnA12 ILE 68 HG12 -0.06 -0.06 -0.18 -0.04 1.49 1.15 2jwnA12 ILE 68 HG13 -0.07 0.07 -0.36 -0.04 1.21 0.81 2jwnA12 ILE 68 HG23 -0.13 0.01 -0.21 -0.04 0.93 0.55 2jwnA12 ILE 68 HD13 -0.03 -0.03 -0.16 -0.04 0.88 0.61 2jwnA12 LEU 69 H -0.18 0.79 0.36 -0.55 8.37 8.78 2jwnA12 LEU 69 HA -0.11 0.19 1.04 -0.75 4.35 4.72 2jwnA12 LEU 69 HB2 -0.13 0.01 0.02 -0.04 1.64 1.51 2jwnA12 LEU 69 HB3 -0.04 0.01 -0.02 -0.04 1.64 1.54 2jwnA12 LEU 69 HG -0.76 -0.02 0.00 -0.04 1.64 0.82 2jwnA12 LEU 69 HD13 0.13 -0.00 -0.07 -0.04 0.93 0.95 2jwnA12 LEU 69 HD23 0.21 0.04 -0.06 -0.04 0.89 1.03 2jwnA12 CYS 70 H -0.09 0.22 0.16 -0.55 8.50 8.24 2jwnA12 CYS 70 HA -0.18 0.41 1.17 -0.75 4.58 5.23 2jwnA12 CYS 70 HB2 0.07 -0.04 0.08 -0.04 2.97 3.04 2jwnA12 CYS 70 HB3 0.08 0.03 -0.10 -0.04 2.97 2.94 2jwnA12 ASP 71 H -0.09 0.82 0.38 -0.55 8.40 8.97 2jwnA12 ASP 71 HA 0.01 0.13 0.96 -0.75 4.63 4.98 2jwnA12 ASP 71 HB2 -0.02 0.05 0.01 -0.04 2.71 2.71 2jwnA12 ASP 71 HB3 -0.07 0.03 0.19 -0.04 2.70 2.80 2jwnA12 LYS 72 H 0.03 0.18 0.15 -0.55 8.42 8.22 2jwnA12 LYS 72 HA -0.01 0.37 0.70 -0.75 4.32 4.63 2jwnA12 LYS 72 HB2 0.05 -0.01 -0.22 -0.04 1.87 1.65 2jwnA12 LYS 72 HB3 0.03 0.03 -0.05 -0.04 1.79 1.77 2jwnA12 LYS 72 HG2 0.00 -0.02 -0.13 -0.04 1.46 1.27 2jwnA12 LYS 72 HG3 0.01 0.00 -0.20 -0.04 1.46 1.24 2jwnA12 LYS 72 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2jwnA12 LYS 72 HD3 -0.05 0.09 0.02 -0.04 1.68 1.69 2jwnA12 LYS 72 HE2 -0.10 0.00 -0.02 -0.04 2.99 2.84 2jwnA12 LYS 72 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.84 2jwnA12 PHE 73 H -0.10 0.09 0.02 -0.55 8.34 7.79 2jwnA12 PHE 73 HA 0.02 0.13 0.19 -0.75 4.62 4.21 2jwnA12 PHE 73 HB2 0.03 0.06 0.11 -0.04 3.15 3.31 2jwnA12 PHE 73 HB3 0.03 -0.03 0.12 -0.04 3.06 3.14 2jwnA12 PHE 73 HD2 0.04 0.02 -0.21 -0.04 7.28 7.09 2jwnA12 PHE 73 HE2 0.05 0.02 -0.04 -0.04 7.38 7.37 2jwnA12 PHE 73 HZ 0.04 0.02 -0.03 -0.04 7.32 7.32 2jwnA12 SER 74 H -0.18 0.05 -0.49 -0.55 8.46 7.29 2jwnA12 SER 74 HA 0.17 0.22 0.78 -0.75 4.49 4.90 2jwnA12 SER 74 HB2 -0.06 0.03 0.02 -0.04 3.95 3.89 2jwnA12 SER 74 HB3 0.06 0.03 0.16 -0.04 3.93 4.14 2jwnA12 GLY 75 H 0.04 0.58 -0.36 -0.55 8.43 8.14 2jwnA12 GLY 75 HA2 -0.00 0.01 0.34 -0.51 4.01 3.84 2jwnA12 GLY 75 HA3 0.04 0.20 0.91 -0.51 4.01 4.65 2jwnA12 HIS 76 H 0.16 0.16 -0.37 -0.55 8.41 7.81 2jwnA12 HIS 76 HA 0.01 0.23 0.86 -0.75 4.63 4.98 2jwnA12 HIS 76 HB2 -0.00 -0.04 0.02 -0.04 3.26 3.19 2jwnA12 HIS 76 HB3 0.01 0.07 -0.03 -0.04 3.20 3.21 2jwnA12 HIS 76 HD2 0.01 0.03 -0.02 -0.04 6.97 6.94 2jwnA12 HIS 76 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2jwnA12 PRO 77 HA 0.07 0.14 0.52 -0.51 4.44 4.66 2jwnA12 PRO 77 HB2 0.41 -0.06 0.03 -0.04 2.28 2.63 2jwnA12 PRO 77 HB3 0.19 -0.01 -0.02 -0.04 2.02 2.14 2jwnA12 PRO 77 HG2 0.09 -0.02 0.13 -0.04 2.03 2.19 2jwnA12 PRO 77 HG3 -0.03 0.08 0.09 -0.04 2.03 2.13 2jwnA12 PRO 77 HD2 0.11 0.06 0.23 -0.04 3.68 4.05 2jwnA12 PRO 77 HD3 -0.02 0.24 0.34 -0.04 3.65 4.17 2jwnA12 LYS 78 H 0.01 0.80 0.51 -0.55 8.42 9.20 2jwnA12 LYS 78 HA 0.04 0.14 0.88 -0.75 4.32 4.62 2jwnA12 LYS 78 HB2 0.01 -0.06 0.23 -0.04 1.87 2.01 2jwnA12 LYS 78 HB3 0.09 -0.00 0.06 -0.04 1.79 1.90 2jwnA12 LYS 78 HG2 0.01 0.17 -0.04 -0.04 1.46 1.56 2jwnA12 LYS 78 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.38 2jwnA12 LYS 78 HD2 0.03 0.06 -0.05 -0.04 1.69 1.69 2jwnA12 LYS 78 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.57 2jwnA12 LYS 78 HE2 0.06 -0.00 0.06 -0.04 2.99 3.06 2jwnA12 LYS 78 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2jwnA12 GLY 79 H 0.00 0.33 0.37 -0.55 8.43 8.58 2jwnA12 GLY 79 HA2 -0.22 0.31 1.34 -0.51 4.01 4.93 2jwnA12 GLY 79 HA3 -0.15 0.05 0.31 -0.51 4.01 3.71 2jwnA12 TYR 80 H -0.36 0.68 0.40 -0.55 8.29 8.46 2jwnA12 TYR 80 HA -0.19 0.12 0.60 -0.75 4.56 4.34 2jwnA12 TYR 80 HB2 -0.11 0.08 0.12 -0.04 3.06 3.11 2jwnA12 TYR 80 HB3 -0.01 -0.06 0.23 -0.04 2.98 3.10 2jwnA12 TYR 80 HD2 0.02 0.01 -0.22 -0.04 7.15 6.91 2jwnA12 TYR 80 HE2 0.13 -0.02 -0.08 -0.04 6.85 6.84 2jwnA12 ALA 81 H -0.31 0.96 0.47 -0.55 8.40 8.97 2jwnA12 ALA 81 HA -0.15 0.19 1.25 -0.75 4.34 4.87 2jwnA12 ALA 81 HB3 -0.17 -0.01 -0.05 -0.04 1.41 1.14 2jwnA12 TYR 82 H 0.01 0.85 0.44 -0.55 8.29 9.04 2jwnA12 TYR 82 HA -0.08 0.23 1.22 -0.75 4.56 5.17 2jwnA12 TYR 82 HB2 -0.01 -0.11 0.19 -0.04 3.06 3.08 2jwnA12 TYR 82 HB3 -0.02 0.11 0.06 -0.04 2.98 3.10 2jwnA12 TYR 82 HD2 0.10 0.08 -0.08 -0.04 7.15 7.21 2jwnA12 TYR 82 HE2 0.27 -0.00 -0.12 -0.04 6.85 6.96 2jwnA12 ILE 83 H -0.22 0.31 0.08 -0.55 8.25 7.87 2jwnA12 ILE 83 HA -0.29 0.08 0.96 -0.75 4.18 4.18 2jwnA12 ILE 83 HB -0.73 0.01 0.03 -0.04 1.89 1.16 2jwnA12 ILE 83 HG12 -0.61 -0.02 -0.19 -0.04 1.49 0.63 2jwnA12 ILE 83 HG13 -1.41 0.06 -0.13 -0.04 1.21 -0.31 2jwnA12 ILE 83 HG23 -0.87 0.00 -0.17 -0.04 0.93 -0.15 2jwnA12 ILE 83 HD13 -0.25 -0.01 -0.24 -0.04 0.88 0.34 2jwnA12 GLU 84 H -0.25 0.79 0.39 -0.55 8.60 8.98 2jwnA12 GLU 84 HA -0.12 0.20 1.23 -0.75 4.29 4.84 2jwnA12 GLU 84 HB2 -0.08 -0.11 0.10 -0.04 2.09 1.96 2jwnA12 GLU 84 HB3 -0.03 0.11 0.00 -0.04 1.99 2.03 2jwnA12 GLU 84 HG2 -0.03 0.03 -0.23 -0.04 2.34 2.07 2jwnA12 GLU 84 HG3 -0.05 -0.02 -0.32 -0.04 2.34 1.91 2jwnA12 PHE 85 H 0.10 0.78 0.30 -0.55 8.34 8.97 2jwnA12 PHE 85 HA 0.00 -0.06 0.92 -0.75 4.62 4.73 2jwnA12 PHE 85 HB2 0.01 0.21 0.14 -0.04 3.15 3.47 2jwnA12 PHE 85 HB3 0.01 -0.16 0.16 -0.04 3.06 3.03 2jwnA12 PHE 85 HD2 0.01 0.08 -0.38 -0.04 7.28 6.95 2jwnA12 PHE 85 HE2 0.03 0.08 -0.30 -0.04 7.38 7.15 2jwnA12 PHE 85 HZ 0.26 -0.00 -0.14 -0.04 7.32 7.39 2jwnA12 ALA 86 H 0.20 0.72 0.31 -0.55 8.40 9.07 2jwnA12 ALA 86 HA 0.07 0.13 0.69 -0.75 4.34 4.47 2jwnA12 ALA 86 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 2jwnA12 GLU 87 H 0.11 0.07 0.09 -0.55 8.60 8.32 2jwnA12 GLU 87 HA 0.03 0.30 0.99 -0.75 4.29 4.86 2jwnA12 GLU 87 HB2 -0.00 -0.07 0.09 -0.04 2.09 2.07 2jwnA12 GLU 87 HB3 0.00 -0.12 0.16 -0.04 1.99 1.99 2jwnA12 GLU 87 HG2 0.02 0.12 -0.04 -0.04 2.34 2.39 2jwnA12 GLU 87 HG3 0.03 -0.04 -0.16 -0.04 2.34 2.14 2jwnA12 ARG 88 H 0.01 0.21 0.16 -0.55 8.46 8.30 2jwnA12 ARG 88 HA 0.02 0.24 0.47 -0.75 4.34 4.31 2jwnA12 ARG 88 HB2 0.00 -0.05 0.15 -0.04 1.90 1.96 2jwnA12 ARG 88 HB3 -0.00 0.04 -0.02 -0.04 1.80 1.78 2jwnA12 ARG 88 HG2 0.02 0.00 -0.01 -0.04 1.67 1.64 2jwnA12 ARG 88 HG3 0.01 0.00 0.03 -0.04 1.67 1.68 2jwnA12 ARG 88 HD2 0.03 0.18 -0.04 -0.04 3.22 3.34 2jwnA12 ARG 88 HD3 0.02 -0.01 0.03 -0.04 3.22 3.21 2jwnA12 ASN 89 H -0.02 0.05 -0.08 -0.55 8.53 7.93 2jwnA12 ASN 89 HA -0.05 0.11 0.43 -0.75 4.76 4.51 2jwnA12 ASN 89 HB2 -0.04 -0.03 0.05 -0.04 2.88 2.82 2jwnA12 ASN 89 HB3 -0.05 0.09 0.05 -0.04 2.79 2.84 2jwnA12 ASN 89 HD21 -0.02 0.05 0.01 -0.04 7.03 7.03 2jwnA12 ASN 89 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 2jwnA12 SER 90 H -0.13 0.08 -0.35 -0.55 8.46 7.52 2jwnA12 SER 90 HA -0.33 0.58 0.56 -0.75 4.49 4.54 2jwnA12 SER 90 HB2 -0.37 0.14 0.09 -0.04 3.95 3.77 2jwnA12 SER 90 HB3 -0.86 0.05 -0.11 -0.04 3.93 2.97 2jwnA12 VAL 91 H -0.17 0.24 -0.16 -0.55 8.24 7.60 2jwnA12 VAL 91 HA -0.09 0.05 0.47 -0.75 4.13 3.82 2jwnA12 VAL 91 HB 0.22 0.07 -0.12 -0.04 2.12 2.25 2jwnA12 VAL 91 HG13 0.04 0.15 0.21 -0.04 0.97 1.34 2jwnA12 VAL 91 HG23 0.07 0.02 -0.19 -0.04 0.95 0.81 2jwnA12 ASP 92 H -0.07 0.53 -0.13 -0.55 8.40 8.18 2jwnA12 ASP 92 HA -0.00 0.03 0.32 -0.75 4.63 4.22 2jwnA12 ASP 92 HB2 -0.02 0.07 0.11 -0.04 2.71 2.83 2jwnA12 ASP 92 HB3 -0.04 0.09 0.12 -0.04 2.70 2.82 2jwnA12 ALA 93 H -0.11 0.40 -0.36 -0.55 8.40 7.78 2jwnA12 ALA 93 HA -0.04 0.03 0.56 -0.75 4.34 4.14 2jwnA12 ALA 93 HB3 -0.10 0.03 0.16 -0.04 1.41 1.46 2jwnA12 ALA 94 H -0.08 0.29 -0.37 -0.55 8.40 7.69 2jwnA12 ALA 94 HA 0.15 0.08 0.42 -0.75 4.34 4.23 2jwnA12 ALA 94 HB3 0.33 0.02 0.04 -0.04 1.41 1.76 2jwnA12 VAL 95 H 0.07 0.76 0.00 -0.55 8.24 8.53 2jwnA12 VAL 95 HA 0.10 0.06 0.33 -0.75 4.13 3.86 2jwnA12 VAL 95 HB 0.05 -0.03 0.06 -0.04 2.12 2.17 2jwnA12 VAL 95 HG13 0.08 -0.02 -0.12 -0.04 0.97 0.87 2jwnA12 VAL 95 HG23 0.03 0.02 -0.01 -0.04 0.95 0.95 2jwnA12 ALA 96 H 0.03 0.26 -0.79 -0.55 8.40 7.36 2jwnA12 ALA 96 HA 0.02 0.03 0.46 -0.75 4.34 4.09 2jwnA12 ALA 96 HB3 0.00 0.06 0.09 -0.04 1.41 1.52 2jwnA12 MET 97 H 0.06 0.43 -0.65 -0.55 8.47 7.77 2jwnA12 MET 97 HA 0.03 0.13 0.70 -0.75 4.52 4.62 2jwnA12 MET 97 HB2 0.06 0.17 0.03 -0.04 2.15 2.36 2jwnA12 MET 97 HB3 0.03 -0.12 0.06 -0.04 2.03 1.95 2jwnA12 MET 97 HG2 -0.00 -0.03 -0.08 -0.04 2.63 2.47 2jwnA12 MET 97 HG3 -0.00 0.14 -0.02 -0.04 2.56 2.64 2jwnA12 MET 97 HE3 -0.34 -0.01 -0.07 -0.04 2.10 1.64 2jwnA12 ASP 98 H 0.05 0.41 -0.39 -0.55 8.40 7.92 2jwnA12 ASP 98 HA 0.06 -0.15 0.51 -0.75 4.63 4.30 2jwnA12 ASP 98 HB2 0.06 -0.05 0.20 -0.04 2.71 2.87 2jwnA12 ASP 98 HB3 0.06 0.30 0.30 -0.04 2.70 3.31 2jwnA12 GLU 99 H 0.03 0.15 -0.23 -0.55 8.60 8.00 2jwnA12 GLU 99 HA 0.02 0.40 1.22 -0.75 4.29 5.18 2jwnA12 GLU 99 HB2 0.03 -0.02 0.01 -0.04 2.09 2.06 2jwnA12 GLU 99 HB3 0.02 -0.03 0.17 -0.04 1.99 2.11 2jwnA12 GLU 99 HG2 0.02 -0.03 -0.11 -0.04 2.34 2.17 2jwnA12 GLU 99 HG3 0.02 0.08 0.05 -0.04 2.34 2.44 2jwnA12 THR 100 H 0.02 0.46 0.14 -0.55 8.28 8.36 2jwnA12 THR 100 HA 0.03 0.13 0.76 -0.75 4.39 4.55 2jwnA12 THR 100 HB 0.05 -0.12 0.01 -0.04 4.32 4.22 2jwnA12 THR 100 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 2jwnA12 VAL 101 H 0.04 0.20 0.09 -0.55 8.24 8.02 2jwnA12 VAL 101 HA 0.04 0.34 1.02 -0.75 4.13 4.77 2jwnA12 VAL 101 HB 0.02 0.03 -0.18 -0.04 2.12 1.95 2jwnA12 VAL 101 HG13 0.02 -0.00 0.07 -0.04 0.97 1.01 2jwnA12 VAL 101 HG23 -0.00 -0.03 -0.38 -0.04 0.95 0.50 2jwnA12 PHE 102 H 0.10 0.82 0.25 -0.55 8.34 8.96 2jwnA12 PHE 102 HA -0.11 0.11 0.96 -0.75 4.62 4.82 2jwnA12 PHE 102 HB2 -0.28 0.02 -0.09 -0.04 3.15 2.76 2jwnA12 PHE 102 HB3 -0.14 0.11 0.11 -0.04 3.06 3.10 2jwnA12 PHE 102 HD2 -0.36 0.05 -0.06 -0.04 7.28 6.87 2jwnA12 PHE 102 HE2 -0.11 -0.03 -0.06 -0.04 7.38 7.14 2jwnA12 PHE 102 HZ -0.05 -0.05 -0.16 -0.04 7.32 7.02 2jwnA12 ARG 103 H -0.46 0.19 0.13 -0.55 8.46 7.77 2jwnA12 ARG 103 HA -0.28 0.04 0.33 -0.75 4.34 3.67 2jwnA12 ARG 103 HB2 -0.77 -0.04 -0.10 -0.04 1.90 0.94 2jwnA12 ARG 103 HB3 -0.23 0.16 0.06 -0.04 1.80 1.75 2jwnA12 ARG 103 HG2 -0.12 0.04 0.08 -0.04 1.67 1.62 2jwnA12 ARG 103 HG3 -0.21 -0.00 0.03 -0.04 1.67 1.45 2jwnA12 ARG 103 HD2 -0.22 -0.03 -0.11 -0.04 3.22 2.81 2jwnA12 ARG 103 HD3 -0.09 -0.01 -0.07 -0.04 3.22 3.01 2jwnA12 GLY 104 H -0.10 0.07 -0.26 -0.55 8.43 7.59 2jwnA12 GLY 104 HA2 -0.03 -0.00 0.18 -0.51 4.01 3.64 2jwnA12 GLY 104 HA3 -0.04 0.06 0.28 -0.51 4.01 3.80 2jwnA12 ARG 105 H -0.02 0.38 -0.74 -0.55 8.46 7.53 2jwnA12 ARG 105 HA 0.00 0.14 0.94 -0.75 4.34 4.67 2jwnA12 ARG 105 HB2 0.01 -0.01 0.04 -0.04 1.90 1.90 2jwnA12 ARG 105 HB3 0.00 0.01 -0.16 -0.04 1.80 1.60 2jwnA12 ARG 105 HG2 0.02 0.35 0.10 -0.04 1.67 2.10 2jwnA12 ARG 105 HG3 0.04 0.12 -0.11 -0.04 1.67 1.68 2jwnA12 ARG 105 HD2 0.03 -0.13 -0.00 -0.04 3.22 3.08 2jwnA12 ARG 105 HD3 0.02 -0.07 -0.08 -0.04 3.22 3.05 2jwnA12 THR 106 H 0.01 0.11 0.15 -0.55 8.28 8.00 2jwnA12 THR 106 HA 0.02 0.28 0.81 -0.75 4.39 4.76 2jwnA12 THR 106 HB 0.01 -0.06 0.18 -0.04 4.32 4.42 2jwnA12 THR 106 HG23 0.02 0.04 -0.04 -0.04 1.22 1.20 2jwnA12 ILE 107 H 0.02 0.42 0.46 -0.55 8.25 8.61 2jwnA12 ILE 107 HA -0.01 0.21 0.99 -0.75 4.18 4.62 2jwnA12 ILE 107 HB -0.07 0.03 0.20 -0.04 1.89 2.00 2jwnA12 ILE 107 HG12 -0.01 -0.03 0.00 -0.04 1.49 1.42 2jwnA12 ILE 107 HG13 -0.03 0.07 -0.25 -0.04 1.21 0.96 2jwnA12 ILE 107 HG23 0.03 0.06 0.02 -0.04 0.93 1.00 2jwnA12 ILE 107 HD13 -0.24 -0.03 -0.11 -0.04 0.88 0.46 2jwnA12 LYS 108 H -0.08 0.28 0.27 -0.55 8.42 8.34 2jwnA12 LYS 108 HA 0.03 0.73 1.15 -0.75 4.32 5.48 2jwnA12 LYS 108 HB2 0.05 0.03 -0.12 -0.04 1.87 1.78 2jwnA12 LYS 108 HB3 0.10 -0.16 0.08 -0.04 1.79 1.77 2jwnA12 LYS 108 HG2 0.10 -0.07 -0.04 -0.04 1.46 1.41 2jwnA12 LYS 108 HG3 0.18 -0.04 -0.20 -0.04 1.46 1.36 2jwnA12 LYS 108 HD2 0.07 0.04 0.16 -0.04 1.69 1.92 2jwnA12 LYS 108 HD3 0.05 0.02 0.03 -0.04 1.68 1.74 2jwnA12 LYS 108 HE2 0.06 -0.07 -0.04 -0.04 2.99 2.90 2jwnA12 LYS 108 HE3 0.07 0.07 -0.03 -0.04 2.99 3.06 2jwnA12 VAL 109 H 0.05 0.34 0.34 -0.55 8.24 8.43 2jwnA12 VAL 109 HA -0.04 0.51 1.31 -0.75 4.13 5.15 2jwnA12 VAL 109 HB 0.12 -0.04 -0.03 -0.04 2.12 2.12 2jwnA12 VAL 109 HG13 0.16 -0.01 -0.21 -0.04 0.97 0.86 2jwnA12 VAL 109 HG23 0.16 0.03 -0.29 -0.04 0.95 0.81 2jwnA12 LEU 110 H 0.19 0.49 0.43 -0.55 8.37 8.93 2jwnA12 LEU 110 HA 0.11 0.20 0.91 -0.75 4.35 4.82 2jwnA12 LEU 110 HB2 0.30 -0.09 0.02 -0.04 1.64 1.82 2jwnA12 LEU 110 HB3 0.10 0.13 0.11 -0.04 1.64 1.94 2jwnA12 LEU 110 HG 0.23 -0.06 -0.36 -0.04 1.64 1.41 2jwnA12 LEU 110 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.79 2jwnA12 LEU 110 HD23 0.07 0.04 0.06 -0.04 0.89 1.01 2jwnA12 PRO 111 HA 0.10 0.18 0.80 -0.51 4.44 5.01 2jwnA12 PRO 111 HB2 0.05 -0.01 -0.04 -0.04 2.28 2.23 2jwnA12 PRO 111 HB3 0.06 0.10 0.08 -0.04 2.02 2.21 2jwnA12 PRO 111 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 2jwnA12 PRO 111 HG3 0.06 0.05 0.05 -0.04 2.03 2.15 2jwnA12 PRO 111 HD2 0.06 0.09 0.26 -0.04 3.68 4.04 2jwnA12 PRO 111 HD3 0.07 0.15 0.27 -0.04 3.65 4.10 2jwnA12 LYS 112 H 0.09 0.82 0.12 -0.55 8.42 8.89 2jwnA12 LYS 112 HA 0.04 0.10 0.81 -0.75 4.32 4.52 2jwnA12 LYS 112 HB2 0.16 -0.03 -0.31 -0.04 1.87 1.65 2jwnA12 LYS 112 HB3 0.05 -0.04 -0.16 -0.04 1.79 1.60 2jwnA12 LYS 112 HG2 -0.05 -0.02 -0.27 -0.04 1.46 1.08 2jwnA12 LYS 112 HG3 -0.06 0.00 -0.09 -0.04 1.46 1.27 2jwnA12 LYS 112 HD2 -0.30 -0.03 -0.12 -0.04 1.69 1.19 2jwnA12 LYS 112 HD3 -0.38 0.01 -0.14 -0.04 1.68 1.13 2jwnA12 LYS 112 HE2 -0.15 -0.03 -0.12 -0.04 2.99 2.65 2jwnA12 LYS 112 HE3 0.02 0.02 -0.14 -0.04 2.99 2.86 2jwnA12 ARG 113 H 0.00 0.22 0.00 -0.55 8.46 8.14 2jwnA12 ARG 113 HA 0.01 0.06 0.71 -0.75 4.34 4.36 2jwnA12 ARG 113 HB2 0.01 -0.09 -0.25 -0.04 1.90 1.53 2jwnA12 ARG 113 HB3 0.03 0.45 -0.23 -0.04 1.80 2.00 2jwnA12 ARG 113 HG2 0.02 0.03 -0.16 -0.04 1.67 1.52 2jwnA12 ARG 113 HG3 0.03 -0.04 -0.38 -0.04 1.67 1.23 2jwnA12 ARG 113 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 2jwnA12 ARG 113 HD3 0.01 -0.06 -0.21 -0.04 3.22 2.92 2jwnA12 THR 114 H -0.00 0.15 0.00 -0.55 8.28 7.88 2jwnA12 THR 114 HA -0.01 0.24 0.95 -0.75 4.39 4.81 2jwnA12 THR 114 HB -0.01 -0.02 0.15 -0.04 4.32 4.40 2jwnA12 THR 114 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 2jwnA12 ASN 115 H -0.00 0.46 -0.12 -0.55 8.53 8.33 2jwnA12 ASN 115 HA 0.00 0.09 0.76 -0.75 4.76 4.85 2jwnA12 ASN 115 HB2 0.01 0.01 -0.17 -0.04 2.88 2.69 2jwnA12 ASN 115 HB3 0.00 0.06 -0.05 -0.04 2.79 2.76 2jwnA12 ASN 115 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 2jwnA12 ASN 115 HD22 0.00 -0.02 -0.00 -0.04 7.74 7.68 2jwnA12 MET 116 H -0.00 0.07 0.01 -0.55 8.47 8.00 2jwnA12 MET 116 HA -0.00 0.03 0.34 -0.75 4.52 4.13 2jwnA12 MET 116 HB2 0.00 -0.05 -0.11 -0.04 2.15 1.94 2jwnA12 MET 116 HB3 -0.00 0.26 0.15 -0.04 2.03 2.40 2jwnA12 MET 116 HG2 -0.00 0.12 -0.21 -0.04 2.63 2.50 2jwnA12 MET 116 HG3 -0.00 -0.05 0.03 -0.04 2.56 2.50 2jwnA12 MET 116 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.01 2jwnA12 PRO 117 HA -0.00 -0.07 0.47 -0.51 4.44 4.32 2jwnA12 PRO 117 HB2 -0.00 0.06 0.17 -0.04 2.28 2.47 2jwnA12 PRO 117 HB3 -0.00 0.00 0.10 -0.04 2.02 2.07 2jwnA12 PRO 117 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 2jwnA12 PRO 117 HG3 -0.00 0.02 0.08 -0.04 2.03 2.08 2jwnA12 PRO 117 HD2 -0.00 0.14 0.18 -0.04 3.68 3.96 2jwnA12 PRO 117 HD3 -0.00 0.07 0.16 -0.04 3.65 3.83 2jwnA12 GLY 118 H -0.01 0.01 0.26 -0.55 8.43 8.15 2jwnA12 GLY 118 HA2 -0.01 0.12 0.42 -0.51 4.01 4.03 2jwnA12 GLY 118 HA3 -0.01 0.11 0.29 -0.51 4.01 3.90 2jwnA12 ILE 119 H -0.01 -0.06 0.16 -0.55 8.25 7.80 2jwnA12 ILE 119 HA -0.01 0.25 0.84 -0.75 4.18 4.51 2jwnA12 ILE 119 HB -0.01 0.07 0.04 -0.04 1.89 1.95 2jwnA12 ILE 119 HG12 -0.01 -0.01 -0.34 -0.04 1.49 1.09 2jwnA12 ILE 119 HG13 -0.01 0.09 -0.01 -0.04 1.21 1.23 2jwnA12 ILE 119 HG23 -0.01 -0.07 0.05 -0.04 0.93 0.86 2jwnA12 ILE 119 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 2jwnA12 SER 120 H -0.01 0.22 0.07 -0.55 8.46 8.19 2jwnA12 SER 120 HA -0.01 0.17 0.80 -0.75 4.49 4.70 2jwnA12 SER 120 HB2 -0.01 0.05 0.01 -0.04 3.95 3.96 2jwnA12 SER 120 HB3 -0.01 0.00 0.20 -0.04 3.93 4.08 2jwnA12 SER 121 H -0.01 0.24 -0.12 -0.55 8.46 8.03 2jwnA12 SER 121 HA -0.01 0.15 0.38 -0.75 4.49 4.26 2jwnA12 SER 121 HB2 -0.01 -0.28 -0.06 -0.04 3.95 3.57 2jwnA12 SER 121 HB3 -0.01 0.09 -0.01 -0.04 3.93 3.97 2jwnA12 THR 122 H -0.01 -0.04 0.10 -0.55 8.28 7.79 2jwnA12 THR 122 HA -0.00 0.05 0.37 -0.75 4.39 4.05 2jwnA12 THR 122 HB -0.00 0.25 0.05 -0.04 4.32 4.57 2jwnA12 THR 122 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.02 2jwnA12 ASP 123 H -0.01 -0.04 0.09 -0.55 8.40 7.90 2jwnA12 ASP 123 HA -0.01 -0.05 0.37 -0.75 4.63 4.19 2jwnA12 ASP 123 HB2 -0.01 -0.01 0.02 -0.04 2.71 2.67 2jwnA12 ASP 123 HB3 -0.01 0.33 0.37 -0.04 2.70 3.35 2jwnA12 ARG 124 H -0.01 0.10 0.02 -0.55 8.46 8.02 2jwnA12 ARG 124 HA -0.01 0.30 0.66 -0.75 4.34 4.54 2jwnA12 ARG 124 HB2 -0.01 0.00 -0.25 -0.04 1.90 1.60 2jwnA12 ARG 124 HB3 -0.01 -0.00 0.01 -0.04 1.80 1.75 2jwnA12 ARG 124 HG2 -0.01 0.02 -0.03 -0.04 1.67 1.61 2jwnA12 ARG 124 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 2jwnA12 ARG 124 HD2 -0.01 0.02 0.05 -0.04 3.22 3.24 2jwnA12 ARG 124 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.15