============================================================================= 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 -4.417 6.779 -4.511 -99.200 -91.000 TRP 30 1.040 -6.024 1.137 -2.299 -99.200 -91.000 TRP6 30 1.020 -4.343 1.620 -3.882 -99.200 -91.000 TRP 57 1.040 -5.323 -5.315 -1.981 -99.200 -91.000 TRP6 57 1.020 -7.657 -5.366 -1.642 -99.200 -91.000 TRP 61 1.040 -11.159 5.729 -9.501 -99.200 -91.000 TRP6 61 1.020 -11.577 6.841 -7.462 -99.200 -91.000 HIS 67 0.900 4.498 -5.570 -3.991 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r79A19 GLY 1 HA2 0.00 -0.09 0.16 -0.51 4.01 3.57 1r79A19 GLY 1 HA3 0.00 0.02 0.19 -0.51 4.01 3.71 1r79A19 SER 2 H 0.00 0.11 0.09 -0.55 8.46 8.11 1r79A19 SER 2 HA 0.00 0.03 0.35 -0.75 4.49 4.12 1r79A19 SER 2 HB2 0.00 -0.00 0.15 -0.04 3.95 4.06 1r79A19 SER 2 HB3 0.00 -0.07 0.06 -0.04 3.93 3.88 1r79A19 SER 3 H 0.00 -0.07 -0.28 -0.55 8.46 7.56 1r79A19 SER 3 HA 0.00 -0.07 0.30 -0.75 4.49 3.97 1r79A19 SER 3 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 1r79A19 SER 3 HB3 0.00 -0.06 0.07 -0.04 3.93 3.89 1r79A19 GLY 4 H 0.00 -0.01 0.10 -0.55 8.43 7.97 1r79A19 GLY 4 HA2 0.00 0.29 0.91 -0.51 4.01 4.70 1r79A19 GLY 4 HA3 0.00 -0.04 0.42 -0.51 4.01 3.89 1r79A19 SER 5 H 0.00 0.21 0.21 -0.55 8.46 8.34 1r79A19 SER 5 HA 0.00 0.16 0.83 -0.75 4.49 4.72 1r79A19 SER 5 HB2 0.00 0.04 -0.15 -0.04 3.95 3.80 1r79A19 SER 5 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.87 1r79A19 SER 6 H 0.00 0.17 0.19 -0.55 8.46 8.27 1r79A19 SER 6 HA 0.00 0.19 0.97 -0.75 4.49 4.89 1r79A19 SER 6 HB2 0.00 0.02 0.15 -0.04 3.95 4.07 1r79A19 SER 6 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.86 1r79A19 GLY 7 H 0.00 0.12 0.17 -0.55 8.43 8.17 1r79A19 GLY 7 HA2 0.00 0.24 0.93 -0.51 4.01 4.67 1r79A19 GLY 7 HA3 0.00 0.01 0.33 -0.51 4.01 3.85 1r79A19 THR 8 H 0.00 0.27 0.21 -0.55 8.28 8.21 1r79A19 THR 8 HA 0.00 0.06 0.51 -0.75 4.39 4.21 1r79A19 THR 8 HB 0.00 0.16 -0.08 -0.04 4.32 4.36 1r79A19 THR 8 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.01 1r79A19 THR 9 H 0.00 0.21 0.19 -0.55 8.28 8.14 1r79A19 THR 9 HA 0.00 0.20 0.84 -0.75 4.39 4.68 1r79A19 THR 9 HB 0.00 0.00 0.13 -0.04 4.32 4.41 1r79A19 THR 9 HG23 0.00 0.03 -0.12 -0.04 1.22 1.10 1r79A19 LEU 10 H 0.00 0.26 0.20 -0.55 8.37 8.28 1r79A19 LEU 10 HA 0.00 0.16 0.76 -0.75 4.35 4.51 1r79A19 LEU 10 HB2 0.00 0.07 -0.20 -0.04 1.64 1.47 1r79A19 LEU 10 HB3 0.00 -0.00 -0.02 -0.04 1.64 1.59 1r79A19 LEU 10 HG 0.00 -0.06 -0.18 -0.04 1.64 1.36 1r79A19 LEU 10 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 1r79A19 LEU 10 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 1r79A19 ALA 11 H 0.00 0.22 0.06 -0.55 8.40 8.14 1r79A19 ALA 11 HA 0.00 0.18 0.90 -0.75 4.34 4.67 1r79A19 ALA 11 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1r79A19 SER 12 H 0.00 0.25 -0.07 -0.55 8.46 8.10 1r79A19 SER 12 HA 0.00 0.21 0.95 -0.75 4.49 4.91 1r79A19 SER 12 HB2 0.00 0.02 0.12 -0.04 3.95 4.04 1r79A19 SER 12 HB3 0.00 0.01 -0.03 -0.04 3.93 3.87 1r79A19 ILE 13 H 0.00 0.22 -0.17 -0.55 8.25 7.76 1r79A19 ILE 13 HA 0.01 0.02 0.31 -0.75 4.18 3.75 1r79A19 ILE 13 HB 0.01 -0.02 0.08 -0.04 1.89 1.91 1r79A19 ILE 13 HG12 0.01 -0.01 0.03 -0.04 1.49 1.48 1r79A19 ILE 13 HG13 0.01 -0.02 -0.05 -0.04 1.21 1.11 1r79A19 ILE 13 HG23 0.01 0.04 -0.01 -0.04 0.93 0.93 1r79A19 ILE 13 HD13 0.01 0.03 -0.47 -0.04 0.88 0.40 1r79A19 GLY 14 H 0.00 -0.04 -0.52 -0.55 8.43 7.32 1r79A19 GLY 14 HA2 0.00 -0.01 0.23 -0.51 4.01 3.72 1r79A19 GLY 14 HA3 0.00 0.20 0.95 -0.51 4.01 4.65 1r79A19 LYS 15 H 0.00 0.13 0.13 -0.55 8.42 8.12 1r79A19 LYS 15 HA 0.00 0.17 0.76 -0.75 4.32 4.49 1r79A19 LYS 15 HB2 0.00 -0.00 0.04 -0.04 1.87 1.87 1r79A19 LYS 15 HB3 0.00 0.04 0.03 -0.04 1.79 1.82 1r79A19 LYS 15 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 1r79A19 LYS 15 HG3 0.00 0.04 -0.03 -0.04 1.46 1.43 1r79A19 LYS 15 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1r79A19 LYS 15 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 1r79A19 LYS 15 HE2 0.00 0.05 -0.13 -0.04 2.99 2.86 1r79A19 LYS 15 HE3 0.00 -0.26 -0.50 -0.04 2.99 2.19 1r79A19 ASP 16 H 0.00 0.11 0.10 -0.55 8.40 8.06 1r79A19 ASP 16 HA 0.00 0.09 0.55 -0.75 4.63 4.53 1r79A19 ASP 16 HB2 0.00 0.01 0.06 -0.04 2.71 2.74 1r79A19 ASP 16 HB3 0.00 -0.04 0.16 -0.04 2.70 2.78 1r79A19 ILE 17 H 0.00 0.18 0.18 -0.55 8.25 8.07 1r79A19 ILE 17 HA 0.00 0.05 0.56 -0.75 4.18 4.03 1r79A19 ILE 17 HB 0.00 -0.01 0.07 -0.04 1.89 1.90 1r79A19 ILE 17 HG12 0.00 -0.02 -0.01 -0.04 1.49 1.41 1r79A19 ILE 17 HG13 0.00 0.09 -0.03 -0.04 1.21 1.23 1r79A19 ILE 17 HG23 0.00 0.05 -0.05 -0.04 0.93 0.89 1r79A19 ILE 17 HD13 0.00 0.00 0.03 -0.04 0.88 0.87 1r79A19 ILE 18 H -0.00 0.11 0.13 -0.55 8.25 7.94 1r79A19 ILE 18 HA -0.00 0.12 0.64 -0.75 4.18 4.18 1r79A19 ILE 18 HB -0.00 -0.01 -0.03 -0.04 1.89 1.81 1r79A19 ILE 18 HG12 -0.01 0.03 -0.06 -0.04 1.49 1.41 1r79A19 ILE 18 HG13 -0.00 0.04 -0.04 -0.04 1.21 1.16 1r79A19 ILE 18 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.67 1r79A19 ILE 18 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.80 1r79A19 GLU 19 H -0.00 0.12 0.11 -0.55 8.60 8.28 1r79A19 GLU 19 HA 0.00 0.12 0.44 -0.75 4.29 4.10 1r79A19 GLU 19 HB2 -0.00 -0.08 0.17 -0.04 2.09 2.13 1r79A19 GLU 19 HB3 0.00 0.04 0.05 -0.04 1.99 2.05 1r79A19 GLU 19 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 1r79A19 GLU 19 HG3 0.01 0.04 0.02 -0.04 2.34 2.36 1r79A19 ASP 20 H -0.01 0.15 -0.00 -0.55 8.40 7.99 1r79A19 ASP 20 HA -0.00 0.11 0.47 -0.75 4.63 4.45 1r79A19 ASP 20 HB2 -0.01 -0.10 -0.32 -0.04 2.71 2.24 1r79A19 ASP 20 HB3 -0.00 0.01 -0.24 -0.04 2.70 2.43 1r79A19 ALA 21 H -0.01 0.18 0.03 -0.55 8.40 8.05 1r79A19 ALA 21 HA -0.01 0.11 0.51 -0.75 4.34 4.20 1r79A19 ALA 21 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1r79A19 ASP 22 H -0.01 0.10 -0.08 -0.55 8.40 7.86 1r79A19 ASP 22 HA -0.01 0.19 0.91 -0.75 4.63 4.96 1r79A19 ASP 22 HB2 -0.00 -0.02 0.16 -0.04 2.71 2.81 1r79A19 ASP 22 HB3 -0.01 0.04 0.06 -0.04 2.70 2.75 1r79A19 GLY 23 H -0.01 0.19 -0.13 -0.55 8.43 7.93 1r79A19 GLY 23 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 1r79A19 GLY 23 HA3 -0.01 0.19 0.74 -0.51 4.01 4.43 1r79A19 ILE 24 H -0.02 0.11 0.08 -0.55 8.25 7.88 1r79A19 ILE 24 HA -0.01 0.11 0.65 -0.75 4.18 4.18 1r79A19 ILE 24 HB -0.03 0.01 0.08 -0.04 1.89 1.92 1r79A19 ILE 24 HG12 -0.02 -0.06 0.05 -0.04 1.49 1.42 1r79A19 ILE 24 HG13 -0.01 0.04 -0.08 -0.04 1.21 1.11 1r79A19 ILE 24 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.68 1r79A19 ILE 24 HD13 -0.02 -0.00 0.00 -0.04 0.88 0.82 1r79A19 ALA 25 H 0.00 0.17 0.09 -0.55 8.40 8.11 1r79A19 ALA 25 HA 0.00 0.19 0.89 -0.75 4.34 4.67 1r79A19 ALA 25 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 1r79A19 MET 26 H 0.01 0.28 0.09 -0.55 8.47 8.30 1r79A19 MET 26 HA 0.06 0.20 0.95 -0.75 4.52 4.97 1r79A19 MET 26 HB2 0.27 0.03 -0.01 -0.04 2.15 2.39 1r79A19 MET 26 HB3 0.05 -0.03 -0.14 -0.04 2.03 1.87 1r79A19 MET 26 HG2 0.03 0.02 0.03 -0.04 2.63 2.67 1r79A19 MET 26 HG3 0.28 -0.02 -0.13 -0.04 2.56 2.64 1r79A19 MET 26 HE3 -0.67 -0.02 -0.02 -0.04 2.10 1.34 1r79A19 PRO 27 HA -0.06 0.09 0.39 -0.51 4.44 4.35 1r79A19 PRO 27 HB2 -0.10 0.04 0.07 -0.04 2.28 2.25 1r79A19 PRO 27 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 1r79A19 PRO 27 HG2 -0.07 0.01 -0.08 -0.04 2.03 1.85 1r79A19 PRO 27 HG3 -0.01 0.06 0.03 -0.04 2.03 2.08 1r79A19 PRO 27 HD2 0.06 0.08 0.18 -0.04 3.68 3.96 1r79A19 PRO 27 HD3 0.02 0.21 0.12 -0.04 3.65 3.95 1r79A19 HIS 28 H -0.15 0.19 0.12 -0.55 8.41 8.03 1r79A19 HIS 28 HA -0.76 0.04 0.68 -0.75 4.63 3.83 1r79A19 HIS 28 HB2 -1.60 0.06 0.06 -0.04 3.26 1.74 1r79A19 HIS 28 HB3 -1.53 -0.09 -0.05 -0.04 3.20 1.50 1r79A19 HIS 28 HD2 -0.07 0.02 0.04 -0.04 6.97 6.92 1r79A19 HIS 28 HE1 0.00 0.09 -0.46 -0.04 7.75 7.34 1r79A19 GLN 29 H -1.49 0.04 0.15 -0.55 8.47 6.62 1r79A19 GLN 29 HA -0.61 0.17 0.47 -0.75 4.36 3.63 1r79A19 GLN 29 HB2 -1.85 0.08 0.12 -0.04 2.15 0.46 1r79A19 GLN 29 HB3 -1.15 -0.28 0.28 -0.04 2.02 0.83 1r79A19 GLN 29 HG2 -0.11 0.02 -0.00 -0.04 2.40 2.26 1r79A19 GLN 29 HG3 -0.20 0.03 -0.15 -0.04 2.39 2.02 1r79A19 GLN 29 HE21 -0.10 -0.03 -0.04 -0.04 6.97 6.77 1r79A19 GLN 29 HE22 -0.03 0.03 -0.04 -0.04 7.69 7.60 1r79A19 TRP 30 H -0.31 0.34 0.21 -0.55 7.97 7.66 1r79A19 TRP 30 HA 0.06 0.03 0.31 -0.75 4.62 4.27 1r79A19 TRP 30 HB2 -0.08 0.02 0.09 -0.04 3.23 3.22 1r79A19 TRP 30 HB3 0.21 -0.03 -0.11 -0.04 3.23 3.25 1r79A19 TRP 30 HD1 -0.21 0.00 0.02 -0.04 7.22 6.99 1r79A19 TRP 30 HE1 -0.12 0.05 -0.03 -0.04 10.20 10.06 1r79A19 TRP 30 HE3 0.05 -0.03 -0.45 -0.04 7.59 7.12 1r79A19 TRP 30 HZ2 -0.30 0.12 -0.08 -0.04 7.44 7.14 1r79A19 TRP 30 HZ3 -0.03 0.25 0.02 -0.04 7.13 7.32 1r79A19 TRP 30 HH2 -0.24 0.01 -0.12 -0.04 7.19 6.80 1r79A19 LEU 31 H 0.41 0.31 0.13 -0.55 8.37 8.67 1r79A19 LEU 31 HA 0.22 0.11 0.90 -0.75 4.35 4.83 1r79A19 LEU 31 HB2 0.08 0.00 0.02 -0.04 1.64 1.70 1r79A19 LEU 31 HB3 0.06 0.12 0.13 -0.04 1.64 1.91 1r79A19 LEU 31 HG 0.02 0.03 -0.10 -0.04 1.64 1.55 1r79A19 LEU 31 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.86 1r79A19 LEU 31 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 1r79A19 GLU 32 H 0.03 0.14 0.05 -0.55 8.60 8.27 1r79A19 GLU 32 HA -2.21 0.04 0.32 -0.75 4.29 1.68 1r79A19 GLU 32 HB2 -0.77 -0.02 0.12 -0.04 2.09 1.38 1r79A19 GLU 32 HB3 -0.33 -0.03 0.14 -0.04 1.99 1.73 1r79A19 GLU 32 HG2 -0.47 0.02 -0.23 -0.04 2.34 1.62 1r79A19 GLU 32 HG3 -1.03 0.03 0.02 -0.04 2.34 1.32 1r79A19 GLY 33 H -0.76 0.51 0.22 -0.55 8.43 7.85 1r79A19 GLY 33 HA2 -0.25 -0.15 0.18 -0.51 4.01 3.28 1r79A19 GLY 33 HA3 -0.23 -0.03 0.48 -0.51 4.01 3.72 1r79A19 ASN 34 H -0.10 0.03 0.13 -0.55 8.53 8.05 1r79A19 ASN 34 HA -0.04 -0.01 0.28 -0.75 4.76 4.23 1r79A19 ASN 34 HB2 -0.04 0.02 -0.43 -0.04 2.88 2.38 1r79A19 ASN 34 HB3 -0.01 0.14 0.32 -0.04 2.79 3.19 1r79A19 ASN 34 HD21 0.01 0.04 0.07 -0.04 7.03 7.11 1r79A19 ASN 34 HD22 0.01 -0.04 -0.00 -0.04 7.74 7.67 1r79A19 LEU 35 H -0.05 0.01 -0.03 -0.55 8.37 7.76 1r79A19 LEU 35 HA -0.01 0.26 0.84 -0.75 4.35 4.68 1r79A19 LEU 35 HB2 -0.04 -0.17 0.01 -0.04 1.64 1.39 1r79A19 LEU 35 HB3 -0.03 0.16 -0.18 -0.04 1.64 1.55 1r79A19 LEU 35 HG -0.05 -0.17 -0.23 -0.04 1.64 1.15 1r79A19 LEU 35 HD13 -0.01 0.05 -0.16 -0.04 0.93 0.77 1r79A19 LEU 35 HD23 -0.06 -0.01 -0.79 -0.04 0.89 -0.01 1r79A19 PRO 36 HA -0.01 0.07 0.38 -0.51 4.44 4.37 1r79A19 PRO 36 HB2 0.00 -0.08 -0.11 -0.04 2.28 2.06 1r79A19 PRO 36 HB3 0.00 0.06 0.03 -0.04 2.02 2.08 1r79A19 PRO 36 HG2 0.00 -0.01 -0.15 -0.04 2.03 1.83 1r79A19 PRO 36 HG3 0.01 0.09 -0.02 -0.04 2.03 2.07 1r79A19 PRO 36 HD2 -0.00 0.05 0.16 -0.04 3.68 3.84 1r79A19 PRO 36 HD3 0.00 0.27 0.10 -0.04 3.65 3.98 1r79A19 VAL 37 H -0.00 0.11 0.14 -0.55 8.24 7.94 1r79A19 VAL 37 HA -0.00 0.16 0.40 -0.75 4.13 3.93 1r79A19 VAL 37 HB 0.00 0.05 0.04 -0.04 2.12 2.16 1r79A19 VAL 37 HG13 -0.00 0.01 0.09 -0.04 0.97 1.03 1r79A19 VAL 37 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 1r79A19 SER 38 H 0.00 0.02 -0.18 -0.55 8.46 7.76 1r79A19 SER 38 HA 0.00 0.18 0.55 -0.75 4.49 4.47 1r79A19 SER 38 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 1r79A19 SER 38 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 1r79A19 ALA 39 H -0.00 0.53 -0.88 -0.55 8.40 7.50 1r79A19 ALA 39 HA -0.00 0.01 0.54 -0.75 4.34 4.13 1r79A19 ALA 39 HB3 -0.02 0.06 -0.06 -0.04 1.41 1.35 1r79A19 LYS 40 H -0.01 0.12 0.16 -0.55 8.42 8.14 1r79A19 LYS 40 HA -0.01 0.28 0.87 -0.75 4.32 4.71 1r79A19 LYS 40 HB2 0.00 0.04 -0.01 -0.04 1.87 1.85 1r79A19 LYS 40 HB3 -0.00 -0.12 0.03 -0.04 1.79 1.66 1r79A19 LYS 40 HG2 0.01 0.11 -0.39 -0.04 1.46 1.15 1r79A19 LYS 40 HG3 0.01 0.03 -0.14 -0.04 1.46 1.32 1r79A19 LYS 40 HD2 0.02 0.03 -0.37 -0.04 1.69 1.33 1r79A19 LYS 40 HD3 0.02 0.05 -0.55 -0.04 1.68 1.16 1r79A19 LYS 40 HE2 0.02 -0.06 -0.17 -0.04 2.99 2.74 1r79A19 LYS 40 HE3 0.02 0.05 -0.21 -0.04 2.99 2.80 1r79A19 CYS 41 H -0.01 0.12 0.20 -0.55 8.50 8.26 1r79A19 CYS 41 HA -0.13 0.54 1.06 -0.75 4.58 5.30 1r79A19 CYS 41 HB2 -0.25 0.24 -0.03 -0.04 2.97 2.89 1r79A19 CYS 41 HB3 0.03 -0.30 0.29 -0.04 2.97 2.94 1r79A19 THR 42 H -0.02 0.81 0.30 -0.55 8.28 8.81 1r79A19 THR 42 HA 0.01 0.15 0.50 -0.75 4.39 4.30 1r79A19 THR 42 HB 0.04 -0.01 0.10 -0.04 4.32 4.40 1r79A19 THR 42 HG23 0.05 -0.02 -0.21 -0.04 1.22 1.00 1r79A19 VAL 43 H -0.01 -0.24 -0.76 -0.55 8.24 6.68 1r79A19 VAL 43 HA 0.01 0.30 0.91 -0.75 4.13 4.59 1r79A19 VAL 43 HB 0.01 -0.19 0.05 -0.04 2.12 1.94 1r79A19 VAL 43 HG13 -0.00 0.05 -0.04 -0.04 0.97 0.94 1r79A19 VAL 43 HG23 -0.04 0.04 -0.22 -0.04 0.95 0.69 1r79A19 CYS 44 H 0.03 -0.23 0.08 -0.55 8.50 7.84 1r79A19 CYS 44 HA 0.02 0.30 0.87 -0.75 4.58 5.02 1r79A19 CYS 44 HB2 0.03 0.08 0.05 -0.04 2.97 3.10 1r79A19 CYS 44 HB3 0.04 0.00 -0.09 -0.04 2.97 2.88 1r79A19 ASP 45 H 0.03 0.00 0.25 -0.55 8.40 8.12 1r79A19 ASP 45 HA 0.02 0.05 0.49 -0.75 4.63 4.43 1r79A19 ASP 45 HB2 0.02 0.27 0.07 -0.04 2.71 3.02 1r79A19 ASP 45 HB3 0.02 -0.03 0.21 -0.04 2.70 2.86 1r79A19 LYS 46 H 0.07 -0.06 0.14 -0.55 8.42 8.00 1r79A19 LYS 46 HA 0.05 0.28 0.90 -0.75 4.32 4.78 1r79A19 LYS 46 HB2 0.20 -0.10 -0.10 -0.04 1.87 1.83 1r79A19 LYS 46 HB3 0.07 0.05 0.02 -0.04 1.79 1.89 1r79A19 LYS 46 HG2 0.05 0.08 -0.81 -0.04 1.46 0.74 1r79A19 LYS 46 HG3 0.04 -0.06 -0.15 -0.04 1.46 1.25 1r79A19 LYS 46 HD2 0.02 0.05 0.03 -0.04 1.69 1.75 1r79A19 LYS 46 HD3 0.02 0.06 -0.06 -0.04 1.68 1.66 1r79A19 LYS 46 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1r79A19 LYS 46 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1r79A19 THR 47 H 0.05 0.13 0.11 -0.55 8.28 8.02 1r79A19 THR 47 HA 0.03 0.20 0.47 -0.75 4.39 4.34 1r79A19 THR 47 HB 0.03 0.15 0.04 -0.04 4.32 4.50 1r79A19 THR 47 HG23 0.02 -0.00 0.08 -0.04 1.22 1.27 1r79A19 CYS 48 H 0.01 0.62 0.26 -0.55 8.50 8.84 1r79A19 CYS 48 HA 0.16 0.02 0.62 -0.75 4.58 4.62 1r79A19 CYS 48 HB2 -0.20 -0.03 -0.47 -0.04 2.97 2.22 1r79A19 CYS 48 HB3 -0.08 -0.01 -0.34 -0.04 2.97 2.50 1r79A19 GLY 49 H 0.03 -0.07 0.03 -0.55 8.43 7.88 1r79A19 GLY 49 HA2 -0.02 -0.14 0.34 -0.51 4.01 3.68 1r79A19 GLY 49 HA3 -0.00 0.40 0.80 -0.51 4.01 4.71 1r79A19 SER 50 H -0.02 0.08 0.14 -0.55 8.46 8.11 1r79A19 SER 50 HA 0.00 0.14 0.77 -0.75 4.49 4.64 1r79A19 SER 50 HB2 -0.02 -0.14 0.08 -0.04 3.95 3.82 1r79A19 SER 50 HB3 -0.04 0.10 0.18 -0.04 3.93 4.14 1r79A19 VAL 51 H -0.01 0.05 0.12 -0.55 8.24 7.86 1r79A19 VAL 51 HA -0.01 0.12 0.36 -0.75 4.13 3.86 1r79A19 VAL 51 HB -0.01 0.05 0.04 -0.04 2.12 2.16 1r79A19 VAL 51 HG13 -0.01 0.02 0.05 -0.04 0.97 1.00 1r79A19 VAL 51 HG23 -0.01 -0.01 0.15 -0.04 0.95 1.04 1r79A19 LEU 52 H -0.02 -0.08 0.05 -0.55 8.37 7.77 1r79A19 LEU 52 HA -0.02 0.29 0.92 -0.75 4.35 4.79 1r79A19 LEU 52 HB2 -0.02 0.02 -0.03 -0.04 1.64 1.58 1r79A19 LEU 52 HB3 -0.01 0.07 -0.01 -0.04 1.64 1.65 1r79A19 LEU 52 HG -0.01 -0.22 0.18 -0.04 1.64 1.55 1r79A19 LEU 52 HD13 -0.01 0.02 0.01 -0.04 0.93 0.90 1r79A19 LEU 52 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 1r79A19 ARG 53 H -0.02 -0.05 0.11 -0.55 8.46 7.95 1r79A19 ARG 53 HA -0.04 0.10 0.42 -0.75 4.34 4.07 1r79A19 ARG 53 HB2 -0.04 0.09 0.03 -0.04 1.90 1.94 1r79A19 ARG 53 HB3 -0.02 0.02 0.11 -0.04 1.80 1.86 1r79A19 ARG 53 HG2 -0.02 -0.16 0.07 -0.04 1.67 1.51 1r79A19 ARG 53 HG3 -0.03 -0.01 -0.27 -0.04 1.67 1.32 1r79A19 ARG 53 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.12 1r79A19 ARG 53 HD3 -0.02 0.07 -0.02 -0.04 3.22 3.21 1r79A19 LEU 54 H -0.07 0.16 0.16 -0.55 8.37 8.08 1r79A19 LEU 54 HA -0.10 0.06 0.78 -0.75 4.35 4.34 1r79A19 LEU 54 HB2 -0.13 0.07 0.13 -0.04 1.64 1.66 1r79A19 LEU 54 HB3 -0.14 -0.12 0.12 -0.04 1.64 1.45 1r79A19 LEU 54 HG -0.06 -0.02 0.10 -0.04 1.64 1.62 1r79A19 LEU 54 HD13 -0.07 0.03 0.05 -0.04 0.93 0.90 1r79A19 LEU 54 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 1r79A19 GLN 55 H -0.14 0.04 0.17 -0.55 8.47 7.99 1r79A19 GLN 55 HA -0.28 0.24 0.84 -0.75 4.36 4.41 1r79A19 GLN 55 HB2 -0.02 -0.01 -0.02 -0.04 2.15 2.05 1r79A19 GLN 55 HB3 -0.06 0.08 -0.13 -0.04 2.02 1.88 1r79A19 GLN 55 HG2 -0.06 0.03 0.09 -0.04 2.40 2.41 1r79A19 GLN 55 HG3 -0.01 -0.07 0.08 -0.04 2.39 2.34 1r79A19 GLN 55 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1r79A19 GLN 55 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 1r79A19 ASP 56 H -0.09 0.00 0.17 -0.55 8.40 7.93 1r79A19 ASP 56 HA 0.04 -0.08 0.42 -0.75 4.63 4.26 1r79A19 ASP 56 HB2 -0.07 -0.01 0.01 -0.04 2.71 2.60 1r79A19 ASP 56 HB3 -0.05 0.17 0.02 -0.04 2.70 2.81 1r79A19 TRP 57 H 0.18 0.23 0.25 -0.55 7.97 8.08 1r79A19 TRP 57 HA 0.00 0.40 0.94 -0.75 4.62 5.20 1r79A19 TRP 57 HB2 -0.41 -0.04 -0.01 -0.04 3.23 2.73 1r79A19 TRP 57 HB3 0.01 -0.06 -0.12 -0.04 3.23 3.02 1r79A19 TRP 57 HD1 -0.15 -0.21 -0.08 -0.04 7.22 6.74 1r79A19 TRP 57 HE1 -0.07 -0.08 -0.06 -0.04 10.20 9.95 1r79A19 TRP 57 HE3 0.14 -0.09 -0.61 -0.04 7.59 6.98 1r79A19 TRP 57 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 1r79A19 TRP 57 HZ3 0.06 0.05 -0.04 -0.04 7.13 7.17 1r79A19 TRP 57 HH2 0.02 0.01 0.01 -0.04 7.19 7.18 1r79A19 ARG 58 H 0.28 0.42 0.20 -0.55 8.46 8.81 1r79A19 ARG 58 HA 0.33 0.15 0.91 -0.75 4.34 4.97 1r79A19 ARG 58 HB2 0.11 -0.05 -0.14 -0.04 1.90 1.77 1r79A19 ARG 58 HB3 0.07 -0.06 -0.28 -0.04 1.80 1.50 1r79A19 ARG 58 HG2 0.06 0.21 0.04 -0.04 1.67 1.94 1r79A19 ARG 58 HG3 0.09 -0.01 -0.26 -0.04 1.67 1.45 1r79A19 ARG 58 HD2 0.03 -0.08 0.03 -0.04 3.22 3.16 1r79A19 ARG 58 HD3 0.03 0.07 0.08 -0.04 3.22 3.36 1r79A19 CYS 59 H 0.36 0.50 0.11 -0.55 8.50 8.92 1r79A19 CYS 59 HA -0.18 0.44 0.46 -0.75 4.58 4.55 1r79A19 CYS 59 HB2 -0.17 0.22 0.12 -0.04 2.97 3.09 1r79A19 CYS 59 HB3 -0.04 -0.34 0.06 -0.04 2.97 2.60 1r79A19 LEU 60 H -0.34 0.14 0.29 -0.55 8.37 7.91 1r79A19 LEU 60 HA 0.04 0.28 0.83 -0.75 4.35 4.75 1r79A19 LEU 60 HB2 0.01 0.10 0.05 -0.04 1.64 1.76 1r79A19 LEU 60 HB3 -0.04 -0.06 0.12 -0.04 1.64 1.62 1r79A19 LEU 60 HG 0.11 0.03 0.10 -0.04 1.64 1.84 1r79A19 LEU 60 HD13 0.09 0.00 -0.00 -0.04 0.93 0.98 1r79A19 LEU 60 HD23 0.35 -0.00 -0.23 -0.04 0.89 0.97 1r79A19 TRP 61 H -0.20 -0.10 0.14 -0.55 7.97 7.26 1r79A19 TRP 61 HA -0.03 0.20 0.57 -0.75 4.62 4.61 1r79A19 TRP 61 HB2 -0.10 -0.18 0.11 -0.04 3.23 3.03 1r79A19 TRP 61 HB3 -0.07 0.05 -0.63 -0.04 3.23 2.55 1r79A19 TRP 61 HD1 -0.04 0.05 -0.24 -0.04 7.22 6.95 1r79A19 TRP 61 HE1 -0.04 0.07 -0.00 -0.04 10.20 10.18 1r79A19 TRP 61 HE3 -0.18 -0.10 -0.02 -0.04 7.59 7.25 1r79A19 TRP 61 HZ2 -0.06 0.03 -0.01 -0.04 7.44 7.36 1r79A19 TRP 61 HZ3 -0.16 0.18 -0.11 -0.04 7.13 6.99 1r79A19 TRP 61 HH2 -0.09 0.02 -0.06 -0.04 7.19 7.02 1r79A19 CYS 62 H 0.13 -0.05 0.04 -0.55 8.50 8.08 1r79A19 CYS 62 HA 0.10 0.23 0.55 -0.75 4.58 4.71 1r79A19 CYS 62 HB2 0.10 0.12 0.04 -0.04 2.97 3.19 1r79A19 CYS 62 HB3 0.11 -0.11 0.10 -0.04 2.97 3.03 1r79A19 LYS 63 H 0.06 -0.19 -0.60 -0.55 8.42 7.14 1r79A19 LYS 63 HA 0.06 0.41 0.12 -0.75 4.32 4.16 1r79A19 LYS 63 HB2 0.06 0.23 0.16 -0.04 1.87 2.27 1r79A19 LYS 63 HB3 0.05 -0.04 0.12 -0.04 1.79 1.88 1r79A19 LYS 63 HG2 0.06 0.03 -0.11 -0.04 1.46 1.41 1r79A19 LYS 63 HG3 0.08 -0.01 -0.71 -0.04 1.46 0.78 1r79A19 LYS 63 HD2 0.05 -0.05 -0.04 -0.04 1.69 1.60 1r79A19 LYS 63 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 1r79A19 LYS 63 HE2 0.06 0.04 -0.01 -0.04 2.99 3.03 1r79A19 LYS 63 HE3 0.06 0.08 -0.24 -0.04 2.99 2.85 1r79A19 ALA 64 H 0.10 -0.08 -0.08 -0.55 8.40 7.80 1r79A19 ALA 64 HA 0.09 0.24 0.90 -0.75 4.34 4.81 1r79A19 ALA 64 HB3 0.14 0.01 -0.05 -0.04 1.41 1.46 1r79A19 MET 65 H 0.06 0.22 0.14 -0.55 8.47 8.35 1r79A19 MET 65 HA 0.11 0.15 0.88 -0.75 4.52 4.90 1r79A19 MET 65 HB2 -0.02 0.15 0.22 -0.04 2.15 2.46 1r79A19 MET 65 HB3 -0.03 0.00 0.04 -0.04 2.03 2.00 1r79A19 MET 65 HG2 0.04 0.07 -0.06 -0.04 2.63 2.64 1r79A19 MET 65 HG3 0.05 -0.03 -0.09 -0.04 2.56 2.45 1r79A19 MET 65 HE3 0.02 0.02 0.03 -0.04 2.10 2.13 1r79A19 VAL 66 H -0.05 0.80 0.43 -0.55 8.24 8.87 1r79A19 VAL 66 HA -0.19 -0.05 0.87 -0.75 4.13 4.01 1r79A19 VAL 66 HB -0.21 -0.10 -0.06 -0.04 2.12 1.71 1r79A19 VAL 66 HG13 -0.04 0.07 -0.43 -0.04 0.97 0.53 1r79A19 VAL 66 HG23 -0.76 0.03 -0.12 -0.04 0.95 0.06 1r79A19 HIS 67 H -0.11 0.06 0.14 -0.55 8.41 7.95 1r79A19 HIS 67 HA -0.01 0.15 0.68 -0.75 4.63 4.70 1r79A19 HIS 67 HB2 -0.05 -0.09 0.17 -0.04 3.26 3.24 1r79A19 HIS 67 HB3 -0.03 -0.01 0.10 -0.04 3.20 3.22 1r79A19 HIS 67 HD2 -0.01 -0.03 0.02 -0.04 6.97 6.90 1r79A19 HIS 67 HE1 -0.01 0.01 -0.21 -0.04 7.75 7.50 1r79A19 THR 68 H 0.16 0.17 0.16 -0.55 8.28 8.22 1r79A19 THR 68 HA 0.01 0.13 0.31 -0.75 4.39 4.09 1r79A19 THR 68 HB 0.06 0.10 -0.02 -0.04 4.32 4.42 1r79A19 THR 68 HG23 0.35 0.01 -0.03 -0.04 1.22 1.51 1r79A19 SER 69 H 0.02 -0.05 -0.40 -0.55 8.46 7.48 1r79A19 SER 69 HA -0.07 0.21 0.62 -0.75 4.49 4.50 1r79A19 SER 69 HB2 -0.03 -0.10 0.08 -0.04 3.95 3.85 1r79A19 SER 69 HB3 -0.04 0.09 -0.02 -0.04 3.93 3.93 1r79A19 CYS 70 H 0.01 -0.03 -0.03 -0.55 8.50 7.90 1r79A19 CYS 70 HA -0.03 0.11 0.31 -0.75 4.58 4.21 1r79A19 CYS 70 HB2 0.05 -0.22 0.18 -0.04 2.97 2.94 1r79A19 CYS 70 HB3 -0.01 0.03 0.02 -0.04 2.97 2.96 1r79A19 LYS 71 H -0.17 0.56 -0.67 -0.55 8.42 7.58 1r79A19 LYS 71 HA -0.40 -0.04 0.25 -0.75 4.32 3.38 1r79A19 LYS 71 HB2 -0.50 0.05 -0.12 -0.04 1.87 1.25 1r79A19 LYS 71 HB3 -0.42 0.07 0.01 -0.04 1.79 1.41 1r79A19 LYS 71 HG2 -0.78 0.05 -0.16 -0.04 1.46 0.53 1r79A19 LYS 71 HG3 -1.40 -0.04 -0.08 -0.04 1.46 -0.10 1r79A19 LYS 71 HD2 -2.74 -0.05 -0.12 -0.04 1.69 -1.26 1r79A19 LYS 71 HD3 -1.01 -0.04 -0.15 -0.04 1.68 0.43 1r79A19 LYS 71 HE2 -0.95 0.03 -0.06 -0.04 2.99 1.97 1r79A19 LYS 71 HE3 -1.69 -0.04 -0.07 -0.04 2.99 1.15 1r79A19 GLU 72 H -0.18 0.26 -0.09 -0.55 8.60 8.05 1r79A19 GLU 72 HA -0.09 0.05 0.34 -0.75 4.29 3.84 1r79A19 GLU 72 HB2 -0.06 -0.01 0.06 -0.04 2.09 2.04 1r79A19 GLU 72 HB3 -0.11 -0.03 0.15 -0.04 1.99 1.96 1r79A19 GLU 72 HG2 -0.06 -0.08 0.03 -0.04 2.34 2.19 1r79A19 GLU 72 HG3 -0.07 0.05 0.05 -0.04 2.34 2.33 1r79A19 SER 73 H -0.07 0.12 -0.49 -0.55 8.46 7.47 1r79A19 SER 73 HA -0.02 0.00 0.36 -0.75 4.49 4.07 1r79A19 SER 73 HB2 -0.04 0.03 0.17 -0.04 3.95 4.07 1r79A19 SER 73 HB3 -0.02 -0.04 -0.04 -0.04 3.93 3.79 1r79A19 LEU 74 H -0.06 0.48 -0.07 -0.55 8.37 8.17 1r79A19 LEU 74 HA -0.00 -0.15 0.38 -0.75 4.35 3.82 1r79A19 LEU 74 HB2 -0.04 -0.13 0.07 -0.04 1.64 1.49 1r79A19 LEU 74 HB3 -0.00 0.21 0.11 -0.04 1.64 1.92 1r79A19 LEU 74 HG -0.00 0.05 -0.21 -0.04 1.64 1.44 1r79A19 LEU 74 HD13 0.01 -0.05 -0.05 -0.04 0.93 0.81 1r79A19 LEU 74 HD23 -0.02 -0.00 -0.11 -0.04 0.89 0.71 1r79A19 LEU 75 H 0.02 -0.08 0.26 -0.55 8.37 8.02 1r79A19 LEU 75 HA 0.04 0.26 0.91 -0.75 4.35 4.81 1r79A19 LEU 75 HB2 0.03 -0.05 0.04 -0.04 1.64 1.62 1r79A19 LEU 75 HB3 0.02 0.12 0.06 -0.04 1.64 1.81 1r79A19 LEU 75 HG 0.03 -0.16 0.15 -0.04 1.64 1.61 1r79A19 LEU 75 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 1r79A19 LEU 75 HD23 0.01 0.00 0.09 -0.04 0.89 0.96 1r79A19 THR 76 H 0.04 -0.09 0.15 -0.55 8.28 7.84 1r79A19 THR 76 HA 0.07 -0.01 0.38 -0.75 4.39 4.09 1r79A19 THR 76 HB 0.10 0.10 0.04 -0.04 4.32 4.52 1r79A19 THR 76 HG23 0.04 -0.00 0.10 -0.04 1.22 1.32 1r79A19 LYS 77 H 0.11 0.05 0.19 -0.55 8.42 8.21 1r79A19 LYS 77 HA 0.29 0.14 0.70 -0.75 4.32 4.70 1r79A19 LYS 77 HB2 0.07 0.00 0.11 -0.04 1.87 2.01 1r79A19 LYS 77 HB3 0.04 0.04 0.02 -0.04 1.79 1.85 1r79A19 LYS 77 HG2 0.01 -0.02 0.02 -0.04 1.46 1.44 1r79A19 LYS 77 HG3 -0.04 -0.00 0.13 -0.04 1.46 1.51 1r79A19 LYS 77 HD2 0.09 0.01 0.03 -0.04 1.69 1.78 1r79A19 LYS 77 HD3 0.06 0.03 -0.02 -0.04 1.68 1.71 1r79A19 LYS 77 HE2 -0.00 0.07 -0.35 -0.04 2.99 2.67 1r79A19 LYS 77 HE3 0.04 -0.02 -0.12 -0.04 2.99 2.85 1r79A19 CYS 78 H -0.37 0.16 0.12 -0.55 8.50 7.86 1r79A19 CYS 78 HA -0.13 0.10 0.62 -0.75 4.58 4.42 1r79A19 CYS 78 HB2 -1.98 -0.06 -0.07 -0.04 2.97 0.82 1r79A19 CYS 78 HB3 -0.29 0.28 -0.13 -0.04 2.97 2.78 1r79A19 SER 79 H 0.03 -0.04 0.15 -0.55 8.46 8.04 1r79A19 SER 79 HA -0.01 0.24 0.89 -0.75 4.49 4.86 1r79A19 SER 79 HB2 0.03 -0.06 0.12 -0.04 3.95 4.00 1r79A19 SER 79 HB3 -0.01 0.06 -0.03 -0.04 3.93 3.91 1r79A19 GLY 80 H 0.12 -0.11 0.10 -0.55 8.43 7.99 1r79A19 GLY 80 HA2 -0.32 -0.01 0.29 -0.51 4.01 3.46 1r79A19 GLY 80 HA3 -0.27 0.30 0.80 -0.51 4.01 4.34 1r79A19 PRO 81 HA -0.06 0.03 0.52 -0.51 4.44 4.41 1r79A19 PRO 81 HB2 -0.24 0.12 -0.10 -0.04 2.28 2.01 1r79A19 PRO 81 HB3 -0.45 -0.02 0.04 -0.04 2.02 1.56 1r79A19 PRO 81 HG2 -0.51 0.08 0.10 -0.04 2.03 1.65 1r79A19 PRO 81 HG3 -0.97 0.03 0.05 -0.04 2.03 1.10 1r79A19 PRO 81 HD2 -0.91 0.17 0.20 -0.04 3.68 3.09 1r79A19 PRO 81 HD3 -2.85 0.04 0.16 -0.04 3.65 0.96 1r79A19 SER 82 H -0.02 0.18 0.26 -0.55 8.46 8.33 1r79A19 SER 82 HA -0.06 0.13 0.61 -0.75 4.49 4.41 1r79A19 SER 82 HB2 0.00 0.01 0.19 -0.04 3.95 4.11 1r79A19 SER 82 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.88 1r79A19 SER 83 H -0.01 0.17 0.13 -0.55 8.46 8.21 1r79A19 SER 83 HA -0.03 0.09 0.47 -0.75 4.49 4.27 1r79A19 SER 83 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 1r79A19 SER 83 HB3 -0.01 0.12 -0.25 -0.04 3.93 3.74 1r79A19 GLY 84 H -0.01 0.10 0.02 -0.55 8.43 8.00 1r79A19 GLY 84 HA2 0.01 0.05 0.19 -0.51 4.01 3.75 1r79A19 GLY 84 HA3 0.02 0.18 0.39 -0.51 4.01 4.09