============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 40 0.840 -8.855 -5.784 -7.463 -99.200 -91.000 TYR 49 0.840 6.830 0.349 -8.784 -99.200 -91.000 TRP 58 1.040 1.007 -3.388 -1.608 -99.200 -91.000 TRP6 58 1.020 -0.165 -3.799 -3.601 -99.200 -91.000 PHE 59 1.000 8.940 0.942 -1.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oyiA19 ARG 13 H -0.00 0.10 0.04 -0.55 8.46 8.04 1oyiA19 ARG 13 HA -0.00 -0.05 0.15 -0.75 4.34 3.67 1oyiA19 ARG 13 HB2 -0.00 0.02 0.07 -0.04 1.90 1.94 1oyiA19 ARG 13 HB3 -0.00 0.01 0.18 -0.04 1.80 1.95 1oyiA19 ARG 13 HG2 -0.00 0.03 0.02 -0.04 1.67 1.68 1oyiA19 ARG 13 HG3 -0.00 0.01 -0.04 -0.04 1.67 1.59 1oyiA19 ARG 13 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1oyiA19 ARG 13 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.19 1oyiA19 SER 14 H -0.01 -0.13 -0.07 -0.55 8.46 7.70 1oyiA19 SER 14 HA -0.01 0.20 0.45 -0.75 4.49 4.38 1oyiA19 SER 14 HB2 -0.01 0.29 0.11 -0.04 3.95 4.31 1oyiA19 SER 14 HB3 -0.01 -0.17 -0.02 -0.04 3.93 3.69 1oyiA19 ASN 15 H -0.02 0.08 0.19 -0.55 8.53 8.24 1oyiA19 ASN 15 HA -0.01 0.34 1.02 -0.75 4.76 5.36 1oyiA19 ASN 15 HB2 -0.03 0.03 -0.07 -0.04 2.88 2.77 1oyiA19 ASN 15 HB3 -0.02 0.13 0.03 -0.04 2.79 2.89 1oyiA19 ASN 15 HD21 -0.04 0.03 -0.03 -0.04 7.03 6.95 1oyiA19 ASN 15 HD22 -0.03 0.09 0.04 -0.04 7.74 7.81 1oyiA19 ALA 16 H -0.02 0.09 0.17 -0.55 8.40 8.09 1oyiA19 ALA 16 HA -0.04 0.12 0.35 -0.75 4.34 4.01 1oyiA19 ALA 16 HB3 -0.03 0.06 0.08 -0.04 1.41 1.48 1oyiA19 GLU 17 H -0.01 -0.08 -0.43 -0.55 8.60 7.52 1oyiA19 GLU 17 HA -0.01 0.14 0.36 -0.75 4.29 4.03 1oyiA19 GLU 17 HB2 -0.00 0.13 -0.03 -0.04 2.09 2.14 1oyiA19 GLU 17 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1oyiA19 GLU 17 HG2 -0.01 -0.06 -0.10 -0.04 2.34 2.13 1oyiA19 GLU 17 HG3 -0.01 -0.27 -0.36 -0.04 2.34 1.66 1oyiA19 ILE 18 H -0.01 0.11 -0.27 -0.55 8.25 7.53 1oyiA19 ILE 18 HA -0.01 0.10 0.50 -0.75 4.18 4.02 1oyiA19 ILE 18 HB -0.01 0.00 0.20 -0.04 1.89 2.04 1oyiA19 ILE 18 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.39 1oyiA19 ILE 18 HG13 -0.01 0.05 0.04 -0.04 1.21 1.25 1oyiA19 ILE 18 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 1oyiA19 ILE 18 HD13 -0.00 0.01 0.00 -0.04 0.88 0.85 1oyiA19 VAL 19 H -0.02 0.87 0.01 -0.55 8.24 8.56 1oyiA19 VAL 19 HA -0.01 0.04 0.35 -0.75 4.13 3.75 1oyiA19 VAL 19 HB -0.04 0.03 0.04 -0.04 2.12 2.11 1oyiA19 VAL 19 HG13 -0.06 -0.01 -0.02 -0.04 0.97 0.83 1oyiA19 VAL 19 HG23 -0.04 -0.04 -0.18 -0.04 0.95 0.65 1oyiA19 CYS 20 H -0.01 0.52 -0.37 -0.55 8.50 8.09 1oyiA19 CYS 20 HA 0.02 0.05 0.42 -0.75 4.58 4.32 1oyiA19 CYS 20 HB2 -0.00 0.18 0.16 -0.04 2.97 3.27 1oyiA19 CYS 20 HB3 0.00 0.02 0.08 -0.04 2.97 3.03 1oyiA19 GLU 21 H 0.00 0.57 0.04 -0.55 8.60 8.66 1oyiA19 GLU 21 HA 0.00 0.02 0.31 -0.75 4.29 3.87 1oyiA19 GLU 21 HB2 -0.00 0.16 0.21 -0.04 2.09 2.42 1oyiA19 GLU 21 HB3 -0.00 0.03 -0.00 -0.04 1.99 1.97 1oyiA19 GLU 21 HG2 -0.00 -0.00 0.05 -0.04 2.34 2.34 1oyiA19 GLU 21 HG3 -0.00 -0.01 0.08 -0.04 2.34 2.36 1oyiA19 ALA 22 H 0.00 0.31 -0.90 -0.55 8.40 7.27 1oyiA19 ALA 22 HA 0.00 0.04 0.48 -0.75 4.34 4.10 1oyiA19 ALA 22 HB3 0.01 0.07 0.05 -0.04 1.41 1.50 1oyiA19 ILE 23 H 0.02 0.57 0.08 -0.55 8.25 8.37 1oyiA19 ILE 23 HA 0.03 -0.05 0.25 -0.75 4.18 3.66 1oyiA19 ILE 23 HB 0.07 0.08 0.13 -0.04 1.89 2.12 1oyiA19 ILE 23 HG12 0.06 -0.08 -0.06 -0.04 1.49 1.36 1oyiA19 ILE 23 HG13 0.14 -0.05 -0.03 -0.04 1.21 1.23 1oyiA19 ILE 23 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.85 1oyiA19 ILE 23 HD13 0.23 -0.00 -0.48 -0.04 0.88 0.59 1oyiA19 LYS 24 H 0.00 0.37 -0.73 -0.55 8.42 7.51 1oyiA19 LYS 24 HA -0.02 0.05 0.44 -0.75 4.32 4.04 1oyiA19 LYS 24 HB2 -0.00 0.03 0.02 -0.04 1.87 1.88 1oyiA19 LYS 24 HB3 -0.01 -0.01 -0.08 -0.04 1.79 1.66 1oyiA19 LYS 24 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.36 1oyiA19 LYS 24 HG3 0.00 -0.01 -0.15 -0.04 1.46 1.26 1oyiA19 LYS 24 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.60 1oyiA19 LYS 24 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.59 1oyiA19 LYS 24 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.90 1oyiA19 LYS 24 HE3 0.01 0.00 -0.09 -0.04 2.99 2.86 1oyiA19 THR 25 H -0.01 0.46 0.01 -0.55 8.28 8.19 1oyiA19 THR 25 HA -0.01 -0.01 0.38 -0.75 4.39 3.98 1oyiA19 THR 25 HB -0.00 0.08 0.27 -0.04 4.32 4.62 1oyiA19 THR 25 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 1oyiA19 ILE 26 H -0.02 0.37 -0.58 -0.55 8.25 7.48 1oyiA19 ILE 26 HA -0.02 0.01 0.38 -0.75 4.18 3.79 1oyiA19 ILE 26 HB -0.04 0.13 0.07 -0.04 1.89 2.00 1oyiA19 ILE 26 HG12 0.01 -0.07 -0.09 -0.04 1.49 1.30 1oyiA19 ILE 26 HG13 0.00 0.21 -0.09 -0.04 1.21 1.29 1oyiA19 ILE 26 HG23 -0.04 -0.03 -0.13 -0.04 0.93 0.69 1oyiA19 ILE 26 HD13 0.04 -0.06 -0.32 -0.04 0.88 0.50 1oyiA19 GLY 27 H -0.12 0.14 -0.04 -0.55 8.43 7.87 1oyiA19 GLY 27 HA2 -0.11 0.13 0.35 -0.51 4.01 3.87 1oyiA19 GLY 27 HA3 -0.09 0.17 0.80 -0.51 4.01 4.38 1oyiA19 ILE 28 H -0.12 0.06 0.05 -0.55 8.25 7.70 1oyiA19 ILE 28 HA -0.48 0.26 0.96 -0.75 4.18 4.17 1oyiA19 ILE 28 HB -0.04 0.03 0.07 -0.04 1.89 1.91 1oyiA19 ILE 28 HG12 -0.01 0.03 -0.03 -0.04 1.49 1.44 1oyiA19 ILE 28 HG13 -0.02 -0.06 -0.09 -0.04 1.21 0.99 1oyiA19 ILE 28 HG23 -0.07 0.03 -0.18 -0.04 0.93 0.67 1oyiA19 ILE 28 HD13 0.07 -0.00 -0.18 -0.04 0.88 0.73 1oyiA19 GLU 29 H -0.07 0.01 0.07 -0.55 8.60 8.06 1oyiA19 GLU 29 HA 0.09 0.08 0.36 -0.75 4.29 4.06 1oyiA19 GLU 29 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 1oyiA19 GLU 29 HB3 0.03 0.13 -0.01 -0.04 1.99 2.09 1oyiA19 GLU 29 HG2 0.04 0.01 0.03 -0.04 2.34 2.37 1oyiA19 GLU 29 HG3 0.07 -0.02 0.09 -0.04 2.34 2.44 1oyiA19 GLY 30 H -0.25 -0.12 -0.86 -0.55 8.43 6.66 1oyiA19 GLY 30 HA2 -0.01 0.05 0.22 -0.51 4.01 3.75 1oyiA19 GLY 30 HA3 0.46 0.04 0.13 -0.51 4.01 4.13 1oyiA19 ALA 31 H 0.37 0.72 0.23 -0.55 8.40 9.17 1oyiA19 ALA 31 HA 0.15 0.10 0.89 -0.75 4.34 4.72 1oyiA19 ALA 31 HB3 0.12 -0.02 0.06 -0.04 1.41 1.53 1oyiA19 THR 32 H 0.16 0.16 0.06 -0.55 8.28 8.12 1oyiA19 THR 32 HA 0.29 0.26 0.89 -0.75 4.39 5.07 1oyiA19 THR 32 HB 0.11 0.09 0.02 -0.04 4.32 4.50 1oyiA19 THR 32 HG23 0.08 -0.02 -0.06 -0.04 1.22 1.18 1oyiA19 ALA 33 H 0.12 0.18 0.17 -0.55 8.40 8.32 1oyiA19 ALA 33 HA 0.13 0.13 0.52 -0.75 4.34 4.37 1oyiA19 ALA 33 HB3 0.09 0.01 0.16 -0.04 1.41 1.63 1oyiA19 ALA 34 H 0.06 0.15 0.07 -0.55 8.40 8.14 1oyiA19 ALA 34 HA 0.03 0.08 0.27 -0.75 4.34 3.96 1oyiA19 ALA 34 HB3 0.04 0.04 0.03 -0.04 1.41 1.48 1oyiA19 GLN 35 H 0.07 -0.03 -0.55 -0.55 8.47 7.42 1oyiA19 GLN 35 HA 0.04 0.10 0.24 -0.75 4.36 3.99 1oyiA19 GLN 35 HB2 0.10 -0.09 -0.09 -0.04 2.15 2.04 1oyiA19 GLN 35 HB3 0.07 0.07 0.04 -0.04 2.02 2.16 1oyiA19 GLN 35 HG2 0.07 -0.04 0.02 -0.04 2.40 2.41 1oyiA19 GLN 35 HG3 0.10 0.12 0.10 -0.04 2.39 2.67 1oyiA19 GLN 35 HE21 0.06 0.03 0.06 -0.04 6.97 7.08 1oyiA19 GLN 35 HE22 0.04 0.00 -0.05 -0.04 7.69 7.63 1oyiA19 LEU 36 H 0.05 0.38 -0.08 -0.55 8.37 8.17 1oyiA19 LEU 36 HA 0.01 0.02 0.37 -0.75 4.35 3.99 1oyiA19 LEU 36 HB2 -0.00 0.17 0.15 -0.04 1.64 1.92 1oyiA19 LEU 36 HB3 -0.03 -0.13 -0.05 -0.04 1.64 1.39 1oyiA19 LEU 36 HG -0.03 -0.03 0.04 -0.04 1.64 1.57 1oyiA19 LEU 36 HD13 0.02 0.06 0.03 -0.04 0.93 1.00 1oyiA19 LEU 36 HD23 -0.15 -0.01 0.01 -0.04 0.89 0.70 1oyiA19 THR 37 H 0.02 0.65 -0.28 -0.55 8.28 8.12 1oyiA19 THR 37 HA 0.01 -0.32 0.18 -0.75 4.39 3.51 1oyiA19 THR 37 HB 0.03 0.12 -0.01 -0.04 4.32 4.42 1oyiA19 THR 37 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 1oyiA19 ARG 38 H 0.02 0.75 -0.63 -0.55 8.46 8.04 1oyiA19 ARG 38 HA 0.01 0.11 0.66 -0.75 4.34 4.36 1oyiA19 ARG 38 HB2 0.02 0.13 0.10 -0.04 1.90 2.11 1oyiA19 ARG 38 HB3 0.02 -0.05 -0.04 -0.04 1.80 1.68 1oyiA19 ARG 38 HG2 0.01 -0.00 -0.00 -0.04 1.67 1.63 1oyiA19 ARG 38 HG3 0.01 -0.03 -0.04 -0.04 1.67 1.57 1oyiA19 ARG 38 HD2 0.02 -0.06 -0.07 -0.04 3.22 3.07 1oyiA19 ARG 38 HD3 0.02 -0.01 -0.07 -0.04 3.22 3.12 1oyiA19 GLN 39 H 0.01 0.35 0.16 -0.55 8.47 8.44 1oyiA19 GLN 39 HA 0.01 0.04 0.32 -0.75 4.36 3.97 1oyiA19 GLN 39 HB2 0.00 -0.05 0.15 -0.04 2.15 2.22 1oyiA19 GLN 39 HB3 -0.00 -0.06 -0.04 -0.04 2.02 1.88 1oyiA19 GLN 39 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.29 1oyiA19 GLN 39 HG3 0.01 0.03 0.02 -0.04 2.39 2.41 1oyiA19 GLN 39 HE21 0.02 -0.02 -0.08 -0.04 6.97 6.86 1oyiA19 GLN 39 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 1oyiA19 LEU 40 H 0.00 0.31 -0.59 -0.55 8.37 7.55 1oyiA19 LEU 40 HA -0.00 0.21 0.91 -0.75 4.35 4.72 1oyiA19 LEU 40 HB2 -0.01 -0.12 0.02 -0.04 1.64 1.49 1oyiA19 LEU 40 HB3 -0.01 0.02 -0.02 -0.04 1.64 1.58 1oyiA19 LEU 40 HG -0.00 0.14 -0.04 -0.04 1.64 1.70 1oyiA19 LEU 40 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.77 1oyiA19 LEU 40 HD23 -0.02 -0.08 -0.14 -0.04 0.89 0.61 1oyiA19 ASN 41 H 0.00 -0.09 0.00 -0.55 8.53 7.90 1oyiA19 ASN 41 HA 0.00 0.17 0.46 -0.75 4.76 4.64 1oyiA19 ASN 41 HB2 -0.00 -0.08 -0.41 -0.04 2.88 2.34 1oyiA19 ASN 41 HB3 0.00 -0.08 -0.08 -0.04 2.79 2.59 1oyiA19 ASN 41 HD21 0.00 0.57 0.47 -0.04 7.03 8.04 1oyiA19 ASN 41 HD22 0.00 -0.10 0.11 -0.04 7.74 7.71 1oyiA19 MET 42 H -0.00 -0.14 0.18 -0.55 8.47 7.96 1oyiA19 MET 42 HA 0.01 0.03 0.39 -0.75 4.52 4.19 1oyiA19 MET 42 HB2 0.01 -0.09 0.28 -0.04 2.15 2.31 1oyiA19 MET 42 HB3 0.01 0.34 0.45 -0.04 2.03 2.78 1oyiA19 MET 42 HG2 0.00 -0.15 -0.43 -0.04 2.63 2.02 1oyiA19 MET 42 HG3 0.00 -0.04 -0.06 -0.04 2.56 2.43 1oyiA19 MET 42 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 1oyiA19 GLU 43 H -0.00 0.10 0.11 -0.55 8.60 8.26 1oyiA19 GLU 43 HA -0.01 0.30 0.81 -0.75 4.29 4.64 1oyiA19 GLU 43 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 1oyiA19 GLU 43 HB3 -0.02 -0.09 0.27 -0.04 1.99 2.11 1oyiA19 GLU 43 HG2 -0.01 -0.01 0.10 -0.04 2.34 2.38 1oyiA19 GLU 43 HG3 -0.01 0.01 0.12 -0.04 2.34 2.42 1oyiA19 LYS 44 H 0.00 0.53 -0.43 -0.55 8.42 7.97 1oyiA19 LYS 44 HA -0.00 0.03 0.26 -0.75 4.32 3.86 1oyiA19 LYS 44 HB2 0.02 0.05 0.05 -0.04 1.87 1.94 1oyiA19 LYS 44 HB3 0.01 0.09 0.06 -0.04 1.79 1.91 1oyiA19 LYS 44 HG2 0.01 -0.01 -0.18 -0.04 1.46 1.24 1oyiA19 LYS 44 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 1oyiA19 LYS 44 HD2 0.02 0.03 -0.00 -0.04 1.69 1.70 1oyiA19 LYS 44 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 1oyiA19 LYS 44 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.99 1oyiA19 LYS 44 HE3 0.05 -0.03 0.00 -0.04 2.99 2.98 1oyiA19 ARG 45 H -0.01 0.05 -0.70 -0.55 8.46 7.25 1oyiA19 ARG 45 HA -0.02 0.14 0.45 -0.75 4.34 4.15 1oyiA19 ARG 45 HB2 -0.01 -0.04 0.07 -0.04 1.90 1.88 1oyiA19 ARG 45 HB3 -0.02 0.06 -0.04 -0.04 1.80 1.76 1oyiA19 ARG 45 HG2 -0.02 0.05 0.03 -0.04 1.67 1.69 1oyiA19 ARG 45 HG3 -0.01 -0.03 -0.01 -0.04 1.67 1.58 1oyiA19 ARG 45 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 1oyiA19 ARG 45 HD3 -0.01 0.05 0.01 -0.04 3.22 3.22 1oyiA19 GLU 46 H -0.02 0.37 0.06 -0.55 8.60 8.47 1oyiA19 GLU 46 HA -0.03 0.13 0.59 -0.75 4.29 4.22 1oyiA19 GLU 46 HB2 -0.02 0.02 0.09 -0.04 2.09 2.13 1oyiA19 GLU 46 HB3 -0.02 -0.00 0.15 -0.04 1.99 2.08 1oyiA19 GLU 46 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.30 1oyiA19 GLU 46 HG3 -0.03 0.07 0.10 -0.04 2.34 2.44 1oyiA19 VAL 47 H -0.04 0.53 -0.07 -0.55 8.24 8.12 1oyiA19 VAL 47 HA -0.11 0.08 0.46 -0.75 4.13 3.80 1oyiA19 VAL 47 HB -0.10 0.05 0.03 -0.04 2.12 2.06 1oyiA19 VAL 47 HG13 -0.03 -0.00 -0.29 -0.04 0.97 0.60 1oyiA19 VAL 47 HG23 -0.03 0.05 -0.11 -0.04 0.95 0.83 1oyiA19 ASN 48 H -0.04 0.33 -0.45 -0.55 8.53 7.82 1oyiA19 ASN 48 HA -0.03 0.08 0.51 -0.75 4.76 4.56 1oyiA19 ASN 48 HB2 0.01 0.03 0.15 -0.04 2.88 3.03 1oyiA19 ASN 48 HB3 -0.02 0.02 0.29 -0.04 2.79 3.04 1oyiA19 ASN 48 HD21 -0.03 0.01 0.02 -0.04 7.03 6.98 1oyiA19 ASN 48 HD22 -0.05 0.00 -0.06 -0.04 7.74 7.59 1oyiA19 LYS 49 H -0.03 0.55 -0.03 -0.55 8.42 8.36 1oyiA19 LYS 49 HA -0.01 0.07 0.47 -0.75 4.32 4.09 1oyiA19 LYS 49 HB2 -0.04 0.21 0.23 -0.04 1.87 2.23 1oyiA19 LYS 49 HB3 -0.02 -0.00 0.07 -0.04 1.79 1.80 1oyiA19 LYS 49 HG2 -0.04 0.01 0.04 -0.04 1.46 1.43 1oyiA19 LYS 49 HG3 -0.01 -0.05 0.11 -0.04 1.46 1.47 1oyiA19 LYS 49 HD2 -0.22 -0.03 0.03 -0.04 1.69 1.43 1oyiA19 LYS 49 HD3 -0.11 0.02 0.04 -0.04 1.68 1.60 1oyiA19 LYS 49 HE2 -0.18 -0.01 0.03 -0.04 2.99 2.79 1oyiA19 LYS 49 HE3 -0.38 0.01 0.01 -0.04 2.99 2.59 1oyiA19 ALA 50 H -0.06 0.36 -0.44 -0.55 8.40 7.72 1oyiA19 ALA 50 HA -0.03 0.03 0.54 -0.75 4.34 4.13 1oyiA19 ALA 50 HB3 -0.09 -0.03 0.11 -0.04 1.41 1.36 1oyiA19 LEU 51 H -0.23 0.50 -0.27 -0.55 8.37 7.82 1oyiA19 LEU 51 HA -0.70 0.01 0.44 -0.75 4.35 3.34 1oyiA19 LEU 51 HB2 -0.47 0.08 0.29 -0.04 1.64 1.50 1oyiA19 LEU 51 HB3 -2.10 -0.06 0.04 -0.04 1.64 -0.51 1oyiA19 LEU 51 HG -0.59 -0.06 0.14 -0.04 1.64 1.08 1oyiA19 LEU 51 HD13 -0.36 -0.04 -0.07 -0.04 0.93 0.42 1oyiA19 LEU 51 HD23 -1.87 -0.01 0.05 -0.04 0.89 -0.98 1oyiA19 TYR 52 H 0.04 0.55 -0.30 -0.55 8.29 8.02 1oyiA19 TYR 52 HA 0.08 0.05 0.43 -0.75 4.56 4.37 1oyiA19 TYR 52 HB2 0.02 -0.00 0.09 -0.04 3.06 3.13 1oyiA19 TYR 52 HB3 -0.03 0.04 0.24 -0.04 2.98 3.19 1oyiA19 TYR 52 HD2 0.01 0.03 0.04 -0.04 7.15 7.19 1oyiA19 TYR 52 HE2 0.01 0.00 -0.03 -0.04 6.85 6.80 1oyiA19 ASP 53 H 0.21 0.57 -0.04 -0.55 8.40 8.59 1oyiA19 ASP 53 HA -0.37 0.05 0.34 -0.75 4.63 3.89 1oyiA19 ASP 53 HB2 0.11 0.23 0.24 -0.04 2.71 3.26 1oyiA19 ASP 53 HB3 -0.02 -0.03 0.07 -0.04 2.70 2.69 1oyiA19 LEU 54 H -0.09 0.57 -0.22 -0.55 8.37 8.07 1oyiA19 LEU 54 HA -0.03 -0.01 0.38 -0.75 4.35 3.93 1oyiA19 LEU 54 HB2 -0.15 0.15 0.12 -0.04 1.64 1.72 1oyiA19 LEU 54 HB3 -0.01 -0.10 -0.00 -0.04 1.64 1.49 1oyiA19 LEU 54 HG -0.08 0.20 0.10 -0.04 1.64 1.82 1oyiA19 LEU 54 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.73 1oyiA19 LEU 54 HD23 -0.02 -0.04 -0.02 -0.04 0.89 0.76 1oyiA19 GLN 55 H -0.04 0.45 -0.42 -0.55 8.47 7.92 1oyiA19 GLN 55 HA 0.18 -0.03 0.38 -0.75 4.36 4.13 1oyiA19 GLN 55 HB2 0.34 0.23 0.23 -0.04 2.15 2.91 1oyiA19 GLN 55 HB3 0.04 0.07 0.17 -0.04 2.02 2.25 1oyiA19 GLN 55 HG2 0.21 -0.05 0.01 -0.04 2.40 2.53 1oyiA19 GLN 55 HG3 0.26 -0.06 -0.02 -0.04 2.39 2.54 1oyiA19 GLN 55 HE21 -0.00 -0.01 -0.14 -0.04 6.97 6.78 1oyiA19 GLN 55 HE22 0.03 -0.01 0.00 -0.04 7.69 7.67 1oyiA19 ARG 56 H -0.23 0.59 -0.01 -0.55 8.46 8.26 1oyiA19 ARG 56 HA -0.08 0.04 0.43 -0.75 4.34 3.98 1oyiA19 ARG 56 HB2 -0.36 0.05 0.12 -0.04 1.90 1.67 1oyiA19 ARG 56 HB3 -0.14 -0.03 0.05 -0.04 1.80 1.63 1oyiA19 ARG 56 HG2 -0.30 -0.05 0.00 -0.04 1.67 1.28 1oyiA19 ARG 56 HG3 -0.12 -0.00 0.03 -0.04 1.67 1.53 1oyiA19 ARG 56 HD2 -0.19 -0.09 -0.09 -0.04 3.22 2.82 1oyiA19 ARG 56 HD3 -0.88 0.15 -0.04 -0.04 3.22 2.41 1oyiA19 SER 57 H -0.06 0.20 -0.56 -0.55 8.46 7.50 1oyiA19 SER 57 HA -0.02 0.10 0.66 -0.75 4.49 4.47 1oyiA19 SER 57 HB2 -0.03 0.02 0.02 -0.04 3.95 3.91 1oyiA19 SER 57 HB3 -0.01 -0.09 0.19 -0.04 3.93 3.98 1oyiA19 ALA 58 H 0.02 0.55 0.08 -0.55 8.40 8.50 1oyiA19 ALA 58 HA 0.07 0.07 0.38 -0.75 4.34 4.10 1oyiA19 ALA 58 HB3 0.04 -0.01 0.01 -0.04 1.41 1.40 1oyiA19 MET 59 H 0.04 0.19 0.02 -0.55 8.47 8.18 1oyiA19 MET 59 HA 0.05 0.16 0.52 -0.75 4.52 4.49 1oyiA19 MET 59 HB2 0.03 -0.08 0.03 -0.04 2.15 2.08 1oyiA19 MET 59 HB3 0.02 -0.03 0.05 -0.04 2.03 2.03 1oyiA19 MET 59 HG2 0.02 0.10 -0.23 -0.04 2.63 2.47 1oyiA19 MET 59 HG3 0.00 -0.06 0.00 -0.04 2.56 2.47 1oyiA19 MET 59 HE3 0.01 0.04 -0.07 -0.04 2.10 2.04 1oyiA19 VAL 60 H 0.12 0.08 -0.13 -0.55 8.24 7.77 1oyiA19 VAL 60 HA 0.18 0.23 0.96 -0.75 4.13 4.74 1oyiA19 VAL 60 HB 0.31 0.06 0.20 -0.04 2.12 2.65 1oyiA19 VAL 60 HG13 0.06 0.01 -0.22 -0.04 0.97 0.78 1oyiA19 VAL 60 HG23 0.26 -0.02 -0.19 -0.04 0.95 0.96 1oyiA19 TYR 61 H 0.40 0.60 0.30 -0.55 8.29 9.04 1oyiA19 TYR 61 HA 0.09 0.26 0.82 -0.75 4.56 4.99 1oyiA19 TYR 61 HB2 0.14 -0.16 -0.50 -0.04 3.06 2.49 1oyiA19 TYR 61 HB3 0.21 -0.19 -0.37 -0.04 2.98 2.59 1oyiA19 TYR 61 HD2 0.06 0.08 -0.09 -0.04 7.15 7.15 1oyiA19 TYR 61 HE2 -0.00 0.09 0.00 -0.04 6.85 6.90 1oyiA19 SER 62 H -1.03 0.30 0.18 -0.55 8.46 7.36 1oyiA19 SER 62 HA -0.54 0.25 1.07 -0.75 4.49 4.51 1oyiA19 SER 62 HB2 -0.50 0.04 -0.07 -0.04 3.95 3.38 1oyiA19 SER 62 HB3 -0.50 0.03 -0.01 -0.04 3.93 3.40 1oyiA19 SER 63 H -0.48 0.38 0.29 -0.55 8.46 8.11 1oyiA19 SER 63 HA -0.29 0.12 0.53 -0.75 4.49 4.10 1oyiA19 SER 63 HB2 -0.53 0.03 0.07 -0.04 3.95 3.48 1oyiA19 SER 63 HB3 -0.38 -0.11 0.27 -0.04 3.93 3.67 1oyiA19 ASP 64 H -0.37 -0.04 -0.08 -0.55 8.40 7.37 1oyiA19 ASP 64 HA -0.23 -0.03 0.26 -0.75 4.63 3.88 1oyiA19 ASP 64 HB2 -0.15 0.29 0.19 -0.04 2.71 3.00 1oyiA19 ASP 64 HB3 -0.14 -0.03 0.19 -0.04 2.70 2.67 1oyiA19 ASP 65 H -0.20 0.10 -0.03 -0.55 8.40 7.72 1oyiA19 ASP 65 HA -0.09 0.13 0.52 -0.75 4.63 4.43 1oyiA19 ASP 65 HB2 -0.11 0.12 -0.44 -0.04 2.71 2.24 1oyiA19 ASP 65 HB3 -0.10 0.04 -0.22 -0.04 2.70 2.38 1oyiA19 ILE 66 H -0.06 0.20 0.10 -0.55 8.25 7.94 1oyiA19 ILE 66 HA -0.06 -0.06 0.70 -0.75 4.18 4.02 1oyiA19 ILE 66 HB -0.04 -0.01 -0.03 -0.04 1.89 1.77 1oyiA19 ILE 66 HG12 -0.01 0.02 -0.02 -0.04 1.49 1.43 1oyiA19 ILE 66 HG13 -0.02 0.04 -0.04 -0.04 1.21 1.16 1oyiA19 ILE 66 HG23 -0.03 0.01 0.04 -0.04 0.93 0.92 1oyiA19 ILE 66 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.85 1oyiA19 PRO 67 HA -0.02 0.06 0.41 -0.51 4.44 4.38 1oyiA19 PRO 67 HB2 0.02 -0.03 0.04 -0.04 2.28 2.26 1oyiA19 PRO 67 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 1oyiA19 PRO 67 HG2 0.01 -0.00 -0.00 -0.04 2.03 2.00 1oyiA19 PRO 67 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1oyiA19 PRO 67 HD2 -0.02 0.10 0.16 -0.04 3.68 3.88 1oyiA19 PRO 67 HD3 -0.01 0.14 0.27 -0.04 3.65 4.01 1oyiA19 PRO 68 HA -0.21 0.19 0.69 -0.51 4.44 4.60 1oyiA19 PRO 68 HB2 -0.05 0.02 0.08 -0.04 2.28 2.29 1oyiA19 PRO 68 HB3 -0.13 0.07 0.11 -0.04 2.02 2.02 1oyiA19 PRO 68 HG2 0.11 -0.05 0.16 -0.04 2.03 2.21 1oyiA19 PRO 68 HG3 0.03 0.08 0.11 -0.04 2.03 2.21 1oyiA19 PRO 68 HD2 0.03 -0.02 0.24 -0.04 3.68 3.89 1oyiA19 PRO 68 HD3 -0.01 0.13 0.24 -0.04 3.65 3.97 1oyiA19 ARG 69 H -0.27 0.21 0.27 -0.55 8.46 8.12 1oyiA19 ARG 69 HA 0.06 0.09 0.88 -0.75 4.34 4.61 1oyiA19 ARG 69 HB2 -0.38 -0.03 0.05 -0.04 1.90 1.49 1oyiA19 ARG 69 HB3 -0.01 0.07 -0.17 -0.04 1.80 1.64 1oyiA19 ARG 69 HG2 0.03 -0.03 -0.17 -0.04 1.67 1.45 1oyiA19 ARG 69 HG3 -0.07 -0.00 -0.45 -0.04 1.67 1.12 1oyiA19 ARG 69 HD2 -0.14 0.06 -0.10 -0.04 3.22 3.00 1oyiA19 ARG 69 HD3 -0.12 0.01 -0.09 -0.04 3.22 2.98 1oyiA19 TRP 70 H 0.42 0.48 -0.02 -0.55 7.97 8.30 1oyiA19 TRP 70 HA 0.05 0.26 0.94 -0.75 4.62 5.11 1oyiA19 TRP 70 HB2 0.09 0.13 0.31 -0.04 3.23 3.72 1oyiA19 TRP 70 HB3 0.08 0.02 0.17 -0.04 3.23 3.47 1oyiA19 TRP 70 HD1 0.03 0.16 0.13 -0.04 7.22 7.50 1oyiA19 TRP 70 HE1 0.01 -0.06 -0.06 -0.04 10.20 10.05 1oyiA19 TRP 70 HE3 0.02 0.08 -0.00 -0.04 7.59 7.65 1oyiA19 TRP 70 HZ2 0.01 -0.04 -0.06 -0.04 7.44 7.32 1oyiA19 TRP 70 HZ3 -0.02 0.00 -0.05 -0.04 7.13 7.03 1oyiA19 TRP 70 HH2 0.01 -0.00 -0.12 -0.04 7.19 7.04 1oyiA19 PHE 71 H 0.40 0.22 -0.10 -0.55 8.34 8.31 1oyiA19 PHE 71 HA 0.15 0.20 0.85 -0.75 4.62 5.06 1oyiA19 PHE 71 HB2 0.36 -0.06 -0.20 -0.04 3.15 3.20 1oyiA19 PHE 71 HB3 0.10 -0.01 -0.05 -0.04 3.06 3.06 1oyiA19 PHE 71 HD2 0.09 0.01 -0.44 -0.04 7.28 6.90 1oyiA19 PHE 71 HE2 0.05 -0.02 -0.22 -0.04 7.38 7.14 1oyiA19 PHE 71 HZ 0.03 0.09 -0.01 -0.04 7.32 7.40 1oyiA19 MET 72 H 0.10 0.27 -0.02 -0.55 8.47 8.27 1oyiA19 MET 72 HA 0.15 0.15 0.96 -0.75 4.52 5.02 1oyiA19 MET 72 HB2 0.02 -0.01 -0.09 -0.04 2.15 2.03 1oyiA19 MET 72 HB3 -0.02 0.07 0.11 -0.04 2.03 2.15 1oyiA19 MET 72 HG2 0.06 0.11 0.03 -0.04 2.63 2.78 1oyiA19 MET 72 HG3 0.03 -0.04 -0.10 -0.04 2.56 2.41 1oyiA19 MET 72 HE3 -0.03 0.00 -0.03 -0.04 2.10 2.01 1oyiA19 THR 73 H 0.16 0.17 -0.31 -0.55 8.28 7.76 1oyiA19 THR 73 HA -0.04 -0.02 0.25 -0.75 4.39 3.84 1oyiA19 THR 73 HB 0.04 0.10 -0.03 -0.04 4.32 4.39 1oyiA19 THR 73 HG23 -0.03 0.04 -0.18 -0.04 1.22 1.00 1oyiA19 THR 74 H -2.15 0.01 -0.14 -0.55 8.28 5.44 1oyiA19 THR 74 HA -0.33 0.15 0.29 -0.75 4.39 3.75 1oyiA19 THR 74 HB -0.19 0.37 -0.47 -0.04 4.32 3.99 1oyiA19 THR 74 HG23 0.10 -0.04 -0.12 -0.04 1.22 1.12