============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 28 0.900 -4.552 6.944 -4.451 -99.200 -91.000 TRP 30 1.040 -6.083 1.206 -2.291 -99.200 -91.000 TRP6 30 1.020 -4.368 1.697 -3.835 -99.200 -91.000 TRP 57 1.040 -5.157 -5.209 -1.892 -99.200 -91.000 TRP6 57 1.020 -7.456 -5.244 -1.367 -99.200 -91.000 TRP 61 1.040 -11.055 5.625 -9.734 -99.200 -91.000 TRP6 61 1.020 -11.418 6.908 -7.788 -99.200 -91.000 HIS 67 0.900 4.466 -5.735 -4.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r79A2 GLY 1 HA2 0.00 -0.04 0.19 -0.51 4.01 3.65 1r79A2 GLY 1 HA3 0.00 -0.05 0.15 -0.51 4.01 3.60 1r79A2 SER 2 H 0.00 0.20 0.14 -0.55 8.46 8.25 1r79A2 SER 2 HA 0.00 0.06 0.45 -0.75 4.49 4.25 1r79A2 SER 2 HB2 0.00 0.20 -0.32 -0.04 3.95 3.79 1r79A2 SER 2 HB3 0.00 -0.05 -0.11 -0.04 3.93 3.73 1r79A2 SER 3 H 0.00 0.29 0.19 -0.55 8.46 8.39 1r79A2 SER 3 HA 0.00 0.06 0.46 -0.75 4.49 4.25 1r79A2 SER 3 HB2 0.00 -0.06 0.09 -0.04 3.95 3.94 1r79A2 SER 3 HB3 0.00 0.21 -0.00 -0.04 3.93 4.10 1r79A2 GLY 4 H 0.00 0.10 0.09 -0.55 8.43 8.07 1r79A2 GLY 4 HA2 0.00 -0.04 0.39 -0.51 4.01 3.85 1r79A2 GLY 4 HA3 0.00 0.26 0.92 -0.51 4.01 4.67 1r79A2 SER 5 H 0.00 0.13 0.16 -0.55 8.46 8.20 1r79A2 SER 5 HA 0.00 0.24 0.92 -0.75 4.49 4.90 1r79A2 SER 5 HB2 0.00 0.00 0.14 -0.04 3.95 4.05 1r79A2 SER 5 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.85 1r79A2 SER 6 H -0.00 0.18 0.16 -0.55 8.46 8.26 1r79A2 SER 6 HA -0.00 0.19 0.99 -0.75 4.49 4.92 1r79A2 SER 6 HB2 -0.00 0.04 0.03 -0.04 3.95 3.98 1r79A2 SER 6 HB3 -0.00 0.02 -0.05 -0.04 3.93 3.85 1r79A2 GLY 7 H -0.00 0.26 0.19 -0.55 8.43 8.33 1r79A2 GLY 7 HA2 -0.00 0.17 0.82 -0.51 4.01 4.49 1r79A2 GLY 7 HA3 -0.00 0.04 0.23 -0.51 4.01 3.76 1r79A2 THR 8 H -0.00 0.21 0.08 -0.55 8.28 8.02 1r79A2 THR 8 HA -0.00 0.18 0.95 -0.75 4.39 4.76 1r79A2 THR 8 HB -0.00 0.03 -0.08 -0.04 4.32 4.23 1r79A2 THR 8 HG23 -0.00 -0.00 0.12 -0.04 1.22 1.29 1r79A2 THR 9 H -0.00 0.26 -0.03 -0.55 8.28 7.96 1r79A2 THR 9 HA -0.00 0.04 0.56 -0.75 4.39 4.24 1r79A2 THR 9 HB -0.00 0.01 -0.01 -0.04 4.32 4.28 1r79A2 THR 9 HG23 -0.00 -0.00 -0.15 -0.04 1.22 1.03 1r79A2 LEU 10 H -0.00 0.11 0.07 -0.55 8.37 8.00 1r79A2 LEU 10 HA -0.00 0.21 0.89 -0.75 4.35 4.70 1r79A2 LEU 10 HB2 -0.00 -0.03 0.08 -0.04 1.64 1.64 1r79A2 LEU 10 HB3 -0.00 0.00 0.16 -0.04 1.64 1.76 1r79A2 LEU 10 HG -0.00 -0.00 0.01 -0.04 1.64 1.61 1r79A2 LEU 10 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.79 1r79A2 LEU 10 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 1r79A2 ALA 11 H -0.00 0.15 0.16 -0.55 8.40 8.16 1r79A2 ALA 11 HA -0.00 0.10 0.47 -0.75 4.34 4.15 1r79A2 ALA 11 HB3 -0.00 0.01 -0.08 -0.04 1.41 1.30 1r79A2 SER 12 H -0.00 0.28 0.15 -0.55 8.46 8.34 1r79A2 SER 12 HA -0.00 0.08 0.61 -0.75 4.49 4.43 1r79A2 SER 12 HB2 -0.00 -0.03 -0.08 -0.04 3.95 3.81 1r79A2 SER 12 HB3 -0.00 0.09 0.06 -0.04 3.93 4.05 1r79A2 ILE 13 H -0.00 0.12 0.15 -0.55 8.25 7.98 1r79A2 ILE 13 HA -0.00 0.06 0.60 -0.75 4.18 4.08 1r79A2 ILE 13 HB -0.00 -0.01 0.13 -0.04 1.89 1.97 1r79A2 ILE 13 HG12 -0.00 -0.05 -0.01 -0.04 1.49 1.39 1r79A2 ILE 13 HG13 -0.00 0.03 0.02 -0.04 1.21 1.22 1r79A2 ILE 13 HG23 -0.00 0.00 -0.18 -0.04 0.93 0.71 1r79A2 ILE 13 HD13 -0.00 -0.01 0.04 -0.04 0.88 0.87 1r79A2 GLY 14 H -0.00 0.10 0.18 -0.55 8.43 8.16 1r79A2 GLY 14 HA2 -0.00 0.17 0.73 -0.51 4.01 4.39 1r79A2 GLY 14 HA3 -0.00 0.01 0.29 -0.51 4.01 3.80 1r79A2 LYS 15 H -0.00 0.04 0.20 -0.55 8.42 8.10 1r79A2 LYS 15 HA -0.00 0.18 0.66 -0.75 4.32 4.40 1r79A2 LYS 15 HB2 -0.00 -0.00 0.03 -0.04 1.87 1.85 1r79A2 LYS 15 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.82 1r79A2 LYS 15 HG2 -0.00 -0.08 0.08 -0.04 1.46 1.42 1r79A2 LYS 15 HG3 -0.00 0.04 0.03 -0.04 1.46 1.48 1r79A2 LYS 15 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.65 1r79A2 LYS 15 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 1r79A2 LYS 15 HE2 -0.00 -0.18 -0.71 -0.04 2.99 2.06 1r79A2 LYS 15 HE3 -0.00 0.02 -0.11 -0.04 2.99 2.86 1r79A2 ASP 16 H -0.00 0.16 0.02 -0.55 8.40 8.04 1r79A2 ASP 16 HA -0.00 0.02 0.49 -0.75 4.63 4.39 1r79A2 ASP 16 HB2 -0.00 0.13 -0.12 -0.04 2.71 2.68 1r79A2 ASP 16 HB3 -0.00 -0.01 -0.07 -0.04 2.70 2.58 1r79A2 ILE 17 H -0.01 0.11 0.06 -0.55 8.25 7.86 1r79A2 ILE 17 HA -0.01 -0.05 0.38 -0.75 4.18 3.74 1r79A2 ILE 17 HB -0.01 -0.01 0.10 -0.04 1.89 1.93 1r79A2 ILE 17 HG12 -0.01 -0.06 0.09 -0.04 1.49 1.48 1r79A2 ILE 17 HG13 -0.01 0.03 0.04 -0.04 1.21 1.23 1r79A2 ILE 17 HG23 -0.01 0.04 -0.16 -0.04 0.93 0.76 1r79A2 ILE 17 HD13 -0.01 -0.00 0.04 -0.04 0.88 0.87 1r79A2 ILE 18 H -0.01 -0.01 0.23 -0.55 8.25 7.91 1r79A2 ILE 18 HA -0.01 0.08 0.50 -0.75 4.18 4.00 1r79A2 ILE 18 HB -0.00 0.00 0.10 -0.04 1.89 1.95 1r79A2 ILE 18 HG12 -0.01 0.02 -0.35 -0.04 1.49 1.11 1r79A2 ILE 18 HG13 -0.00 0.00 -0.01 -0.04 1.21 1.16 1r79A2 ILE 18 HG23 -0.00 0.02 0.12 -0.04 0.93 1.03 1r79A2 ILE 18 HD13 -0.01 -0.03 0.10 -0.04 0.88 0.91 1r79A2 GLU 19 H -0.01 0.23 0.22 -0.55 8.60 8.50 1r79A2 GLU 19 HA -0.01 -0.01 0.43 -0.75 4.29 3.94 1r79A2 GLU 19 HB2 -0.02 0.14 -0.01 -0.04 2.09 2.17 1r79A2 GLU 19 HB3 -0.01 0.04 -0.20 -0.04 1.99 1.78 1r79A2 GLU 19 HG2 -0.02 0.03 -0.32 -0.04 2.34 1.99 1r79A2 GLU 19 HG3 -0.02 -0.18 0.06 -0.04 2.34 2.16 1r79A2 ASP 20 H -0.02 0.11 0.08 -0.55 8.40 8.03 1r79A2 ASP 20 HA -0.01 0.14 0.78 -0.75 4.63 4.78 1r79A2 ASP 20 HB2 -0.01 -0.03 -0.20 -0.04 2.71 2.43 1r79A2 ASP 20 HB3 -0.01 0.10 -0.06 -0.04 2.70 2.69 1r79A2 ALA 21 H -0.01 0.13 0.11 -0.55 8.40 8.09 1r79A2 ALA 21 HA -0.01 0.06 0.32 -0.75 4.34 3.96 1r79A2 ALA 21 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1r79A2 ASP 22 H -0.01 0.12 -0.06 -0.55 8.40 7.91 1r79A2 ASP 22 HA -0.01 0.18 0.91 -0.75 4.63 4.95 1r79A2 ASP 22 HB2 -0.01 0.02 -0.02 -0.04 2.71 2.66 1r79A2 ASP 22 HB3 -0.01 0.03 -0.05 -0.04 2.70 2.63 1r79A2 GLY 23 H -0.02 0.13 0.08 -0.55 8.43 8.07 1r79A2 GLY 23 HA2 -0.02 0.02 0.42 -0.51 4.01 3.91 1r79A2 GLY 23 HA3 -0.01 0.08 0.40 -0.51 4.01 3.96 1r79A2 ILE 24 H -0.03 0.07 0.08 -0.55 8.25 7.82 1r79A2 ILE 24 HA -0.02 -0.05 0.32 -0.75 4.18 3.67 1r79A2 ILE 24 HB -0.06 0.04 0.07 -0.04 1.89 1.90 1r79A2 ILE 24 HG12 -0.05 -0.04 0.11 -0.04 1.49 1.48 1r79A2 ILE 24 HG13 -0.06 0.04 0.05 -0.04 1.21 1.20 1r79A2 ILE 24 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1r79A2 ILE 24 HD13 -0.03 0.01 0.05 -0.04 0.88 0.87 1r79A2 ALA 25 H -0.01 0.04 0.11 -0.55 8.40 7.99 1r79A2 ALA 25 HA -0.00 0.17 0.46 -0.75 4.34 4.22 1r79A2 ALA 25 HB3 0.00 -0.01 0.18 -0.04 1.41 1.53 1r79A2 MET 26 H 0.00 0.77 -0.01 -0.55 8.47 8.68 1r79A2 MET 26 HA 0.08 0.13 0.72 -0.75 4.52 4.70 1r79A2 MET 26 HB2 0.07 0.04 -0.03 -0.04 2.15 2.18 1r79A2 MET 26 HB3 0.24 -0.01 -0.04 -0.04 2.03 2.18 1r79A2 MET 26 HG2 -0.03 -0.14 -0.36 -0.04 2.63 2.06 1r79A2 MET 26 HG3 -0.14 0.03 -0.06 -0.04 2.56 2.35 1r79A2 MET 26 HE3 -0.30 -0.00 -0.02 -0.04 2.10 1.73 1r79A2 PRO 27 HA -0.16 0.09 0.37 -0.51 4.44 4.23 1r79A2 PRO 27 HB2 -0.15 0.04 0.03 -0.04 2.28 2.17 1r79A2 PRO 27 HB3 -0.04 0.07 0.09 -0.04 2.02 2.10 1r79A2 PRO 27 HG2 -0.03 -0.02 -0.08 -0.04 2.03 1.86 1r79A2 PRO 27 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 1r79A2 PRO 27 HD2 0.15 0.04 0.19 -0.04 3.68 4.02 1r79A2 PRO 27 HD3 0.04 0.32 0.23 -0.04 3.65 4.19 1r79A2 HIS 28 H -0.28 0.21 0.11 -0.55 8.41 7.90 1r79A2 HIS 28 HA -0.81 0.02 0.69 -0.75 4.63 3.77 1r79A2 HIS 28 HB2 -1.17 0.07 0.08 -0.04 3.26 2.20 1r79A2 HIS 28 HB3 -1.73 -0.07 -0.08 -0.04 3.20 1.28 1r79A2 HIS 28 HD2 -0.05 0.07 -0.01 -0.04 6.97 6.93 1r79A2 HIS 28 HE1 -0.01 0.18 -0.52 -0.04 7.75 7.35 1r79A2 GLN 29 H -1.49 0.06 0.13 -0.55 8.47 6.61 1r79A2 GLN 29 HA -0.57 0.18 0.55 -0.75 4.36 3.77 1r79A2 GLN 29 HB2 -1.74 0.07 0.09 -0.04 2.15 0.52 1r79A2 GLN 29 HB3 -1.02 -0.27 0.26 -0.04 2.02 0.94 1r79A2 GLN 29 HG2 -0.10 -0.01 -0.02 -0.04 2.40 2.23 1r79A2 GLN 29 HG3 -0.17 0.14 -0.13 -0.04 2.39 2.18 1r79A2 GLN 29 HE21 -0.10 0.05 -0.01 -0.04 6.97 6.87 1r79A2 GLN 29 HE22 0.02 0.01 -0.04 -0.04 7.69 7.63 1r79A2 TRP 30 H -0.29 0.32 0.16 -0.55 7.97 7.61 1r79A2 TRP 30 HA 0.06 0.04 0.24 -0.75 4.62 4.21 1r79A2 TRP 30 HB2 0.05 0.02 0.05 -0.04 3.23 3.31 1r79A2 TRP 30 HB3 0.36 -0.02 -0.12 -0.04 3.23 3.40 1r79A2 TRP 30 HD1 -0.17 0.00 0.01 -0.04 7.22 7.02 1r79A2 TRP 30 HE1 -0.10 0.07 -0.03 -0.04 10.20 10.09 1r79A2 TRP 30 HE3 0.05 -0.03 -0.52 -0.04 7.59 7.05 1r79A2 TRP 30 HZ2 -0.27 0.12 -0.09 -0.04 7.44 7.17 1r79A2 TRP 30 HZ3 -0.05 0.27 0.02 -0.04 7.13 7.33 1r79A2 TRP 30 HH2 -0.25 -0.02 -0.11 -0.04 7.19 6.77 1r79A2 LEU 31 H 0.42 0.23 0.09 -0.55 8.37 8.56 1r79A2 LEU 31 HA 0.17 0.09 0.94 -0.75 4.35 4.80 1r79A2 LEU 31 HB2 0.07 0.01 -0.06 -0.04 1.64 1.62 1r79A2 LEU 31 HB3 0.05 0.08 0.10 -0.04 1.64 1.83 1r79A2 LEU 31 HG -0.00 0.05 -0.05 -0.04 1.64 1.59 1r79A2 LEU 31 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 1r79A2 LEU 31 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 1r79A2 GLU 32 H -0.17 0.09 0.06 -0.55 8.60 8.02 1r79A2 GLU 32 HA -1.67 0.09 0.35 -0.75 4.29 2.31 1r79A2 GLU 32 HB2 -0.89 -0.02 0.12 -0.04 2.09 1.25 1r79A2 GLU 32 HB3 -0.33 -0.04 0.07 -0.04 1.99 1.65 1r79A2 GLU 32 HG2 -0.42 0.08 -0.26 -0.04 2.34 1.70 1r79A2 GLU 32 HG3 -0.65 -0.01 0.08 -0.04 2.34 1.72 1r79A2 GLY 33 H -0.66 0.32 -0.06 -0.55 8.43 7.48 1r79A2 GLY 33 HA2 -0.21 -0.24 0.04 -0.51 4.01 3.09 1r79A2 GLY 33 HA3 -0.19 -0.04 0.22 -0.51 4.01 3.49 1r79A2 ASN 34 H -0.09 0.03 0.14 -0.55 8.53 8.06 1r79A2 ASN 34 HA -0.04 -0.02 0.30 -0.75 4.76 4.25 1r79A2 ASN 34 HB2 -0.05 0.38 -0.40 -0.04 2.88 2.77 1r79A2 ASN 34 HB3 -0.01 -0.06 0.22 -0.04 2.79 2.90 1r79A2 ASN 34 HD21 0.00 0.00 -0.01 -0.04 7.03 6.99 1r79A2 ASN 34 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.63 1r79A2 LEU 35 H -0.04 0.05 -0.04 -0.55 8.37 7.79 1r79A2 LEU 35 HA -0.01 0.26 0.85 -0.75 4.35 4.70 1r79A2 LEU 35 HB2 -0.03 -0.13 -0.07 -0.04 1.64 1.36 1r79A2 LEU 35 HB3 -0.02 0.12 -0.15 -0.04 1.64 1.56 1r79A2 LEU 35 HG -0.03 -0.24 -0.24 -0.04 1.64 1.10 1r79A2 LEU 35 HD13 -0.00 0.03 -0.14 -0.04 0.93 0.78 1r79A2 LEU 35 HD23 -0.05 -0.01 -0.78 -0.04 0.89 0.00 1r79A2 PRO 36 HA -0.00 0.11 0.39 -0.51 4.44 4.43 1r79A2 PRO 36 HB2 0.00 -0.16 0.02 -0.04 2.28 2.10 1r79A2 PRO 36 HB3 0.00 0.10 0.07 -0.04 2.02 2.15 1r79A2 PRO 36 HG2 0.00 -0.04 -0.11 -0.04 2.03 1.85 1r79A2 PRO 36 HG3 0.01 0.13 -0.01 -0.04 2.03 2.11 1r79A2 PRO 36 HD2 -0.00 0.04 0.15 -0.04 3.68 3.83 1r79A2 PRO 36 HD3 0.00 0.26 0.11 -0.04 3.65 3.97 1r79A2 VAL 37 H -0.00 0.15 0.16 -0.55 8.24 7.99 1r79A2 VAL 37 HA -0.00 0.18 0.51 -0.75 4.13 4.07 1r79A2 VAL 37 HB 0.00 0.04 0.09 -0.04 2.12 2.20 1r79A2 VAL 37 HG13 -0.00 0.01 0.05 -0.04 0.97 0.98 1r79A2 VAL 37 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 1r79A2 SER 38 H 0.00 -0.02 -0.26 -0.55 8.46 7.63 1r79A2 SER 38 HA 0.01 0.26 0.86 -0.75 4.49 4.87 1r79A2 SER 38 HB2 0.01 -0.04 0.06 -0.04 3.95 3.94 1r79A2 SER 38 HB3 0.01 0.03 0.15 -0.04 3.93 4.08 1r79A2 ALA 39 H 0.00 0.30 -0.47 -0.55 8.40 7.68 1r79A2 ALA 39 HA 0.00 0.06 0.42 -0.75 4.34 4.06 1r79A2 ALA 39 HB3 -0.01 0.04 -0.11 -0.04 1.41 1.29 1r79A2 LYS 40 H -0.01 0.22 0.15 -0.55 8.42 8.23 1r79A2 LYS 40 HA -0.01 0.01 0.63 -0.75 4.32 4.20 1r79A2 LYS 40 HB2 0.00 0.12 -0.31 -0.04 1.87 1.65 1r79A2 LYS 40 HB3 -0.00 0.03 -0.04 -0.04 1.79 1.74 1r79A2 LYS 40 HG2 0.01 0.04 -0.14 -0.04 1.46 1.33 1r79A2 LYS 40 HG3 0.00 -0.03 -0.17 -0.04 1.46 1.23 1r79A2 LYS 40 HD2 0.02 -0.04 -0.45 -0.04 1.69 1.18 1r79A2 LYS 40 HD3 0.02 -0.04 -0.33 -0.04 1.68 1.28 1r79A2 LYS 40 HE2 0.02 -0.05 -0.06 -0.04 2.99 2.85 1r79A2 LYS 40 HE3 0.01 0.10 -0.14 -0.04 2.99 2.92 1r79A2 CYS 41 H -0.05 0.45 0.11 -0.55 8.50 8.47 1r79A2 CYS 41 HA -0.17 0.32 0.52 -0.75 4.58 4.50 1r79A2 CYS 41 HB2 -0.44 0.20 0.13 -0.04 2.97 2.81 1r79A2 CYS 41 HB3 -0.04 -0.32 0.18 -0.04 2.97 2.75 1r79A2 THR 42 H -0.07 0.20 0.40 -0.55 8.28 8.27 1r79A2 THR 42 HA -0.00 0.28 0.91 -0.75 4.39 4.83 1r79A2 THR 42 HB 0.02 0.05 0.04 -0.04 4.32 4.39 1r79A2 THR 42 HG23 0.02 -0.03 -0.16 -0.04 1.22 1.02 1r79A2 VAL 43 H -0.04 -0.15 0.21 -0.55 8.24 7.72 1r79A2 VAL 43 HA -0.00 0.26 0.63 -0.75 4.13 4.26 1r79A2 VAL 43 HB -0.01 -0.20 0.13 -0.04 2.12 2.00 1r79A2 VAL 43 HG13 -0.01 0.05 -0.04 -0.04 0.97 0.93 1r79A2 VAL 43 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.80 1r79A2 CYS 44 H 0.02 -0.24 0.01 -0.55 8.50 7.74 1r79A2 CYS 44 HA 0.02 0.33 0.85 -0.75 4.58 5.03 1r79A2 CYS 44 HB2 0.04 0.10 0.01 -0.04 2.97 3.08 1r79A2 CYS 44 HB3 0.05 -0.01 -0.06 -0.04 2.97 2.91 1r79A2 ASP 45 H 0.01 -0.30 -0.27 -0.55 8.40 7.29 1r79A2 ASP 45 HA 0.01 0.39 0.24 -0.75 4.63 4.51 1r79A2 ASP 45 HB2 0.02 0.24 0.22 -0.04 2.71 3.15 1r79A2 ASP 45 HB3 0.01 -0.01 0.13 -0.04 2.70 2.79 1r79A2 LYS 46 H 0.06 -0.10 0.03 -0.55 8.42 7.86 1r79A2 LYS 46 HA 0.04 0.28 0.88 -0.75 4.32 4.76 1r79A2 LYS 46 HB2 0.18 -0.12 -0.06 -0.04 1.87 1.82 1r79A2 LYS 46 HB3 0.06 0.05 0.02 -0.04 1.79 1.87 1r79A2 LYS 46 HG2 0.03 0.16 -0.18 -0.04 1.46 1.44 1r79A2 LYS 46 HG3 0.06 -0.06 -0.59 -0.04 1.46 0.82 1r79A2 LYS 46 HD2 0.02 -0.10 -0.08 -0.04 1.69 1.49 1r79A2 LYS 46 HD3 0.01 0.02 -0.04 -0.04 1.68 1.62 1r79A2 LYS 46 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1r79A2 LYS 46 HE3 0.02 0.10 -0.08 -0.04 2.99 2.99 1r79A2 THR 47 H 0.04 0.16 0.11 -0.55 8.28 8.04 1r79A2 THR 47 HA 0.03 0.16 0.39 -0.75 4.39 4.22 1r79A2 THR 47 HB 0.03 0.11 -0.03 -0.04 4.32 4.39 1r79A2 THR 47 HG23 0.02 0.02 0.08 -0.04 1.22 1.29 1r79A2 CYS 48 H 0.03 0.56 0.06 -0.55 8.50 8.60 1r79A2 CYS 48 HA 0.18 0.07 0.84 -0.75 4.58 4.92 1r79A2 CYS 48 HB2 -0.12 -0.05 -0.24 -0.04 2.97 2.52 1r79A2 CYS 48 HB3 -0.05 0.00 -0.43 -0.04 2.97 2.46 1r79A2 GLY 49 H 0.07 -0.06 0.04 -0.55 8.43 7.93 1r79A2 GLY 49 HA2 -0.00 -0.04 0.22 -0.51 4.01 3.68 1r79A2 GLY 49 HA3 0.01 0.39 0.84 -0.51 4.01 4.74 1r79A2 SER 50 H 0.03 -0.11 0.15 -0.55 8.46 7.98 1r79A2 SER 50 HA 0.01 -0.01 0.35 -0.75 4.49 4.09 1r79A2 SER 50 HB2 -0.01 -0.23 0.27 -0.04 3.95 3.93 1r79A2 SER 50 HB3 -0.01 0.10 0.01 -0.04 3.93 3.99 1r79A2 VAL 51 H -0.00 0.04 0.17 -0.55 8.24 7.89 1r79A2 VAL 51 HA -0.01 0.21 0.52 -0.75 4.13 4.10 1r79A2 VAL 51 HB -0.01 -0.14 0.18 -0.04 2.12 2.11 1r79A2 VAL 51 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 1r79A2 VAL 51 HG23 -0.00 0.02 0.03 -0.04 0.95 0.97 1r79A2 LEU 52 H -0.01 0.03 0.07 -0.55 8.37 7.92 1r79A2 LEU 52 HA -0.01 0.06 0.33 -0.75 4.35 3.97 1r79A2 LEU 52 HB2 -0.01 -0.05 0.03 -0.04 1.64 1.57 1r79A2 LEU 52 HB3 -0.01 0.05 0.02 -0.04 1.64 1.67 1r79A2 LEU 52 HG -0.01 -0.09 0.13 -0.04 1.64 1.63 1r79A2 LEU 52 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1r79A2 LEU 52 HD23 -0.01 0.02 0.04 -0.04 0.89 0.90 1r79A2 ARG 53 H -0.02 -0.02 -0.70 -0.55 8.46 7.17 1r79A2 ARG 53 HA -0.03 0.12 0.41 -0.75 4.34 4.09 1r79A2 ARG 53 HB2 -0.03 0.02 0.02 -0.04 1.90 1.86 1r79A2 ARG 53 HB3 -0.02 0.21 -0.19 -0.04 1.80 1.76 1r79A2 ARG 53 HG2 -0.02 0.03 -0.17 -0.04 1.67 1.47 1r79A2 ARG 53 HG3 -0.02 -0.16 -0.16 -0.04 1.67 1.29 1r79A2 ARG 53 HD2 -0.05 -0.18 -0.76 -0.04 3.22 2.19 1r79A2 ARG 53 HD3 -0.05 0.13 -0.36 -0.04 3.22 2.90 1r79A2 LEU 54 H -0.05 0.18 0.09 -0.55 8.37 8.05 1r79A2 LEU 54 HA -0.07 0.00 0.47 -0.75 4.35 4.00 1r79A2 LEU 54 HB2 -0.09 0.06 0.22 -0.04 1.64 1.78 1r79A2 LEU 54 HB3 -0.10 -0.18 0.15 -0.04 1.64 1.47 1r79A2 LEU 54 HG -0.04 0.05 0.13 -0.04 1.64 1.73 1r79A2 LEU 54 HD13 -0.05 0.01 0.08 -0.04 0.93 0.93 1r79A2 LEU 54 HD23 -0.04 -0.01 0.05 -0.04 0.89 0.84 1r79A2 GLN 55 H -0.09 -0.07 0.39 -0.55 8.47 8.15 1r79A2 GLN 55 HA -0.25 0.24 0.98 -0.75 4.36 4.58 1r79A2 GLN 55 HB2 0.01 -0.04 0.03 -0.04 2.15 2.10 1r79A2 GLN 55 HB3 -0.04 0.09 -0.04 -0.04 2.02 1.98 1r79A2 GLN 55 HG2 -0.03 0.24 0.25 -0.04 2.40 2.82 1r79A2 GLN 55 HG3 0.01 -0.16 0.13 -0.04 2.39 2.33 1r79A2 GLN 55 HE21 0.03 -0.11 0.04 -0.04 6.97 6.89 1r79A2 GLN 55 HE22 0.01 0.04 0.02 -0.04 7.69 7.71 1r79A2 ASP 56 H -0.07 -0.14 0.27 -0.55 8.40 7.91 1r79A2 ASP 56 HA 0.09 -0.09 0.44 -0.75 4.63 4.32 1r79A2 ASP 56 HB2 -0.05 0.03 0.01 -0.04 2.71 2.65 1r79A2 ASP 56 HB3 -0.02 0.13 -0.03 -0.04 2.70 2.73 1r79A2 TRP 57 H 0.17 0.34 0.26 -0.55 7.97 8.18 1r79A2 TRP 57 HA 0.01 0.46 0.85 -0.75 4.62 5.18 1r79A2 TRP 57 HB2 -0.44 -0.03 0.06 -0.04 3.23 2.77 1r79A2 TRP 57 HB3 -0.03 -0.06 -0.11 -0.04 3.23 2.99 1r79A2 TRP 57 HD1 -0.15 -0.25 -0.04 -0.04 7.22 6.74 1r79A2 TRP 57 HE1 -0.07 -0.10 -0.01 -0.04 10.20 9.97 1r79A2 TRP 57 HE3 0.14 -0.08 -0.43 -0.04 7.59 7.18 1r79A2 TRP 57 HZ2 -0.02 -0.02 0.01 -0.04 7.44 7.36 1r79A2 TRP 57 HZ3 0.06 0.05 -0.08 -0.04 7.13 7.13 1r79A2 TRP 57 HH2 0.01 0.01 -0.00 -0.04 7.19 7.16 1r79A2 ARG 58 H 0.20 0.57 0.16 -0.55 8.46 8.84 1r79A2 ARG 58 HA 0.30 0.22 0.98 -0.75 4.34 5.08 1r79A2 ARG 58 HB2 0.10 -0.03 -0.19 -0.04 1.90 1.74 1r79A2 ARG 58 HB3 0.07 -0.10 -0.18 -0.04 1.80 1.54 1r79A2 ARG 58 HG2 0.05 0.26 0.06 -0.04 1.67 1.99 1r79A2 ARG 58 HG3 0.08 -0.04 -0.15 -0.04 1.67 1.53 1r79A2 ARG 58 HD2 0.02 -0.01 0.07 -0.04 3.22 3.26 1r79A2 ARG 58 HD3 0.02 0.02 0.07 -0.04 3.22 3.29 1r79A2 CYS 59 H 0.30 0.43 0.08 -0.55 8.50 8.76 1r79A2 CYS 59 HA -0.20 0.38 0.37 -0.75 4.58 4.38 1r79A2 CYS 59 HB2 -0.11 0.22 0.13 -0.04 2.97 3.16 1r79A2 CYS 59 HB3 -0.04 -0.30 0.04 -0.04 2.97 2.62 1r79A2 LEU 60 H -0.41 0.28 0.29 -0.55 8.37 7.98 1r79A2 LEU 60 HA 0.04 0.24 0.70 -0.75 4.35 4.58 1r79A2 LEU 60 HB2 -0.06 0.12 0.09 -0.04 1.64 1.75 1r79A2 LEU 60 HB3 0.01 -0.06 0.04 -0.04 1.64 1.60 1r79A2 LEU 60 HG 0.13 0.01 0.15 -0.04 1.64 1.89 1r79A2 LEU 60 HD13 0.05 0.02 0.00 -0.04 0.93 0.96 1r79A2 LEU 60 HD23 0.20 -0.01 -0.00 -0.04 0.89 1.03 1r79A2 TRP 61 H -0.15 -0.13 -0.08 -0.55 7.97 7.07 1r79A2 TRP 61 HA -0.02 0.27 0.89 -0.75 4.62 5.00 1r79A2 TRP 61 HB2 -0.07 -0.20 0.10 -0.04 3.23 3.02 1r79A2 TRP 61 HB3 -0.05 0.06 -0.67 -0.04 3.23 2.52 1r79A2 TRP 61 HD1 -0.03 0.19 -0.68 -0.04 7.22 6.66 1r79A2 TRP 61 HE1 -0.04 0.07 -0.04 -0.04 10.20 10.15 1r79A2 TRP 61 HE3 -0.15 -0.13 -0.03 -0.04 7.59 7.25 1r79A2 TRP 61 HZ2 -0.06 0.02 -0.03 -0.04 7.44 7.33 1r79A2 TRP 61 HZ3 -0.16 0.13 -0.20 -0.04 7.13 6.85 1r79A2 TRP 61 HH2 -0.09 0.01 -0.07 -0.04 7.19 6.99 1r79A2 CYS 62 H 0.17 0.01 0.08 -0.55 8.50 8.22 1r79A2 CYS 62 HA 0.11 0.21 0.43 -0.75 4.58 4.58 1r79A2 CYS 62 HB2 0.10 0.12 0.08 -0.04 2.97 3.23 1r79A2 CYS 62 HB3 0.14 -0.10 0.14 -0.04 2.97 3.10 1r79A2 LYS 63 H 0.07 -0.16 -0.77 -0.55 8.42 7.01 1r79A2 LYS 63 HA 0.06 0.36 0.15 -0.75 4.32 4.14 1r79A2 LYS 63 HB2 0.06 0.17 -0.01 -0.04 1.87 2.05 1r79A2 LYS 63 HB3 0.05 -0.04 0.11 -0.04 1.79 1.88 1r79A2 LYS 63 HG2 0.06 0.02 -0.11 -0.04 1.46 1.39 1r79A2 LYS 63 HG3 0.09 0.09 -0.47 -0.04 1.46 1.13 1r79A2 LYS 63 HD2 0.05 -0.05 -0.05 -0.04 1.69 1.60 1r79A2 LYS 63 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.63 1r79A2 LYS 63 HE2 0.05 -0.06 -0.01 -0.04 2.99 2.93 1r79A2 LYS 63 HE3 0.08 0.29 -0.05 -0.04 2.99 3.26 1r79A2 ALA 64 H 0.09 -0.08 -0.13 -0.55 8.40 7.72 1r79A2 ALA 64 HA 0.08 0.26 0.87 -0.75 4.34 4.80 1r79A2 ALA 64 HB3 0.12 0.01 -0.05 -0.04 1.41 1.44 1r79A2 MET 65 H 0.06 0.30 0.15 -0.55 8.47 8.43 1r79A2 MET 65 HA 0.10 0.20 0.80 -0.75 4.52 4.86 1r79A2 MET 65 HB2 -0.02 0.21 0.10 -0.04 2.15 2.39 1r79A2 MET 65 HB3 -0.02 -0.07 -0.12 -0.04 2.03 1.78 1r79A2 MET 65 HG2 0.04 0.08 -0.10 -0.04 2.63 2.60 1r79A2 MET 65 HG3 0.05 0.02 -0.09 -0.04 2.56 2.49 1r79A2 MET 65 HE3 0.01 0.01 0.11 -0.04 2.10 2.20 1r79A2 VAL 66 H -0.05 0.83 0.37 -0.55 8.24 8.84 1r79A2 VAL 66 HA -0.20 -0.11 0.92 -0.75 4.13 3.99 1r79A2 VAL 66 HB -0.21 -0.10 0.01 -0.04 2.12 1.78 1r79A2 VAL 66 HG13 -0.03 0.08 -0.31 -0.04 0.97 0.66 1r79A2 VAL 66 HG23 -0.69 0.06 -0.08 -0.04 0.95 0.20 1r79A2 HIS 67 H -0.17 0.05 0.20 -0.55 8.41 7.94 1r79A2 HIS 67 HA 0.01 0.08 0.59 -0.75 4.63 4.55 1r79A2 HIS 67 HB2 -0.04 -0.08 0.20 -0.04 3.26 3.31 1r79A2 HIS 67 HB3 -0.02 0.02 0.11 -0.04 3.20 3.27 1r79A2 HIS 67 HD2 -0.00 -0.07 0.07 -0.04 6.97 6.92 1r79A2 HIS 67 HE1 -0.01 0.06 -0.08 -0.04 7.75 7.68 1r79A2 THR 68 H 0.19 0.13 0.19 -0.55 8.28 8.24 1r79A2 THR 68 HA -0.06 0.15 0.32 -0.75 4.39 4.05 1r79A2 THR 68 HB 0.06 0.11 0.01 -0.04 4.32 4.46 1r79A2 THR 68 HG23 0.41 0.02 -0.00 -0.04 1.22 1.61 1r79A2 SER 69 H 0.01 -0.04 -0.34 -0.55 8.46 7.55 1r79A2 SER 69 HA -0.07 0.17 0.48 -0.75 4.49 4.31 1r79A2 SER 69 HB2 -0.02 -0.12 0.08 -0.04 3.95 3.84 1r79A2 SER 69 HB3 -0.04 0.09 -0.03 -0.04 3.93 3.91 1r79A2 CYS 70 H 0.01 -0.07 -0.06 -0.55 8.50 7.83 1r79A2 CYS 70 HA -0.03 0.09 0.35 -0.75 4.58 4.23 1r79A2 CYS 70 HB2 0.01 -0.13 0.25 -0.04 2.97 3.06 1r79A2 CYS 70 HB3 -0.04 0.01 0.03 -0.04 2.97 2.93 1r79A2 LYS 71 H -0.20 0.68 -0.34 -0.55 8.42 8.00 1r79A2 LYS 71 HA -0.39 -0.06 0.24 -0.75 4.32 3.35 1r79A2 LYS 71 HB2 -0.59 -0.03 -0.12 -0.04 1.87 1.09 1r79A2 LYS 71 HB3 -0.48 0.13 -0.02 -0.04 1.79 1.38 1r79A2 LYS 71 HG2 -0.76 0.07 -0.14 -0.04 1.46 0.58 1r79A2 LYS 71 HG3 -1.44 -0.05 -0.04 -0.04 1.46 -0.11 1r79A2 LYS 71 HD2 -3.38 -0.04 -0.09 -0.04 1.69 -1.86 1r79A2 LYS 71 HD3 -1.23 -0.04 -0.10 -0.04 1.68 0.28 1r79A2 LYS 71 HE2 -0.90 0.04 -0.06 -0.04 2.99 2.04 1r79A2 LYS 71 HE3 -1.50 -0.04 -0.06 -0.04 2.99 1.35 1r79A2 GLU 72 H -0.18 0.31 -0.33 -0.55 8.60 7.85 1r79A2 GLU 72 HA -0.10 0.02 0.37 -0.75 4.29 3.82 1r79A2 GLU 72 HB2 -0.08 0.06 0.13 -0.04 2.09 2.15 1r79A2 GLU 72 HB3 -0.07 -0.04 0.04 -0.04 1.99 1.88 1r79A2 GLU 72 HG2 -0.16 0.06 0.14 -0.04 2.34 2.34 1r79A2 GLU 72 HG3 -0.09 -0.08 0.08 -0.04 2.34 2.21 1r79A2 SER 73 H -0.07 0.27 -0.09 -0.55 8.46 8.02 1r79A2 SER 73 HA -0.02 -0.01 0.39 -0.75 4.49 4.10 1r79A2 SER 73 HB2 -0.04 0.06 0.22 -0.04 3.95 4.15 1r79A2 SER 73 HB3 -0.02 -0.06 -0.02 -0.04 3.93 3.80 1r79A2 LEU 74 H -0.06 0.29 -0.15 -0.55 8.37 7.91 1r79A2 LEU 74 HA 0.00 -0.16 0.35 -0.75 4.35 3.79 1r79A2 LEU 74 HB2 -0.05 -0.17 0.02 -0.04 1.64 1.40 1r79A2 LEU 74 HB3 0.01 0.21 0.06 -0.04 1.64 1.89 1r79A2 LEU 74 HG -0.00 0.08 -0.17 -0.04 1.64 1.50 1r79A2 LEU 74 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.81 1r79A2 LEU 74 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 1r79A2 LEU 75 H 0.03 -0.15 0.26 -0.55 8.37 7.96 1r79A2 LEU 75 HA 0.05 0.26 0.97 -0.75 4.35 4.88 1r79A2 LEU 75 HB2 0.04 -0.05 0.05 -0.04 1.64 1.63 1r79A2 LEU 75 HB3 0.02 0.15 0.04 -0.04 1.64 1.81 1r79A2 LEU 75 HG 0.03 -0.16 0.13 -0.04 1.64 1.60 1r79A2 LEU 75 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1r79A2 LEU 75 HD23 0.01 0.01 0.08 -0.04 0.89 0.95 1r79A2 THR 76 H 0.05 -0.14 0.18 -0.55 8.28 7.82 1r79A2 THR 76 HA 0.08 0.01 0.36 -0.75 4.39 4.08 1r79A2 THR 76 HB 0.10 0.07 0.11 -0.04 4.32 4.56 1r79A2 THR 76 HG23 0.04 -0.01 0.10 -0.04 1.22 1.31 1r79A2 LYS 77 H 0.11 0.04 0.16 -0.55 8.42 8.17 1r79A2 LYS 77 HA 0.18 0.19 0.77 -0.75 4.32 4.71 1r79A2 LYS 77 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 1r79A2 LYS 77 HB3 -0.03 0.05 0.15 -0.04 1.79 1.92 1r79A2 LYS 77 HG2 0.06 -0.03 -0.05 -0.04 1.46 1.40 1r79A2 LYS 77 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 1r79A2 LYS 77 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 1r79A2 LYS 77 HD3 0.04 0.04 -0.01 -0.04 1.68 1.71 1r79A2 LYS 77 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1r79A2 LYS 77 HE3 0.05 0.11 -0.04 -0.04 2.99 3.07 1r79A2 CYS 78 H -0.33 0.25 0.13 -0.55 8.50 8.00 1r79A2 CYS 78 HA 0.01 0.12 0.79 -0.75 4.58 4.75 1r79A2 CYS 78 HB2 -1.33 -0.08 -0.18 -0.04 2.97 1.34 1r79A2 CYS 78 HB3 -0.12 0.36 -0.13 -0.04 2.97 3.04 1r79A2 SER 79 H 0.09 -0.05 0.15 -0.55 8.46 8.11 1r79A2 SER 79 HA 0.01 0.24 0.91 -0.75 4.49 4.90 1r79A2 SER 79 HB2 0.05 -0.06 0.13 -0.04 3.95 4.03 1r79A2 SER 79 HB3 0.01 0.05 -0.02 -0.04 3.93 3.93 1r79A2 GLY 80 H 0.15 -0.11 0.11 -0.55 8.43 8.03 1r79A2 GLY 80 HA2 -0.40 0.01 0.30 -0.51 4.01 3.42 1r79A2 GLY 80 HA3 -0.25 0.27 0.82 -0.51 4.01 4.34 1r79A2 PRO 81 HA -0.01 0.04 0.52 -0.51 4.44 4.49 1r79A2 PRO 81 HB2 -0.20 0.06 -0.08 -0.04 2.28 2.03 1r79A2 PRO 81 HB3 -0.33 0.03 0.07 -0.04 2.02 1.75 1r79A2 PRO 81 HG2 -0.48 0.06 0.10 -0.04 2.03 1.66 1r79A2 PRO 81 HG3 -0.93 0.04 0.06 -0.04 2.03 1.16 1r79A2 PRO 81 HD2 -0.88 0.16 0.22 -0.04 3.68 3.13 1r79A2 PRO 81 HD3 -2.74 0.06 0.16 -0.04 3.65 1.08 1r79A2 SER 82 H 0.00 0.20 0.19 -0.55 8.46 8.30 1r79A2 SER 82 HA -0.05 0.14 0.78 -0.75 4.49 4.60 1r79A2 SER 82 HB2 0.01 0.01 0.22 -0.04 3.95 4.14 1r79A2 SER 82 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.89 1r79A2 SER 83 H -0.06 0.36 0.15 -0.55 8.46 8.37 1r79A2 SER 83 HA -0.02 0.09 0.57 -0.75 4.49 4.37 1r79A2 SER 83 HB2 -0.03 0.04 -0.42 -0.04 3.95 3.50 1r79A2 SER 83 HB3 -0.05 -0.01 -0.12 -0.04 3.93 3.72 1r79A2 GLY 84 H -0.02 0.16 0.04 -0.55 8.43 8.07 1r79A2 GLY 84 HA2 -0.03 0.11 0.23 -0.51 4.01 3.82 1r79A2 GLY 84 HA3 -0.02 0.04 0.20 -0.51 4.01 3.73