============================================================================= 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 -9.459 -6.759 -7.509 -99.200 -91.000 TYR 49 0.840 3.661 0.852 -11.095 -99.200 -91.000 TRP 58 1.040 0.479 -3.209 -1.615 -99.200 -91.000 TRP6 58 1.020 -0.683 -3.730 -3.588 -99.200 -91.000 PHE 59 1.000 8.418 0.667 -2.527 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oyiA1 ARG 13 H -0.01 0.09 -0.03 -0.55 8.46 7.96 1oyiA1 ARG 13 HA -0.01 -0.06 0.16 -0.75 4.34 3.68 1oyiA1 ARG 13 HB2 -0.00 0.01 0.13 -0.04 1.90 1.99 1oyiA1 ARG 13 HB3 -0.00 0.04 0.10 -0.04 1.80 1.89 1oyiA1 ARG 13 HG2 -0.00 -0.01 0.04 -0.04 1.67 1.65 1oyiA1 ARG 13 HG3 -0.00 0.04 0.03 -0.04 1.67 1.70 1oyiA1 ARG 13 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.15 1oyiA1 ARG 13 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 1oyiA1 SER 14 H -0.01 -0.15 -0.03 -0.55 8.46 7.73 1oyiA1 SER 14 HA -0.01 0.21 0.44 -0.75 4.49 4.38 1oyiA1 SER 14 HB2 -0.01 0.32 0.02 -0.04 3.95 4.24 1oyiA1 SER 14 HB3 -0.01 -0.26 0.05 -0.04 3.93 3.67 1oyiA1 ASN 15 H -0.02 0.06 0.20 -0.55 8.53 8.22 1oyiA1 ASN 15 HA -0.02 0.34 1.01 -0.75 4.76 5.34 1oyiA1 ASN 15 HB2 -0.04 0.05 -0.05 -0.04 2.88 2.80 1oyiA1 ASN 15 HB3 -0.03 0.11 0.02 -0.04 2.79 2.85 1oyiA1 ASN 15 HD21 -0.05 0.05 -0.08 -0.04 7.03 6.91 1oyiA1 ASN 15 HD22 -0.03 0.08 0.01 -0.04 7.74 7.76 1oyiA1 ALA 16 H -0.02 0.01 0.17 -0.55 8.40 8.02 1oyiA1 ALA 16 HA -0.03 0.18 0.43 -0.75 4.34 4.17 1oyiA1 ALA 16 HB3 -0.02 0.06 0.07 -0.04 1.41 1.48 1oyiA1 GLU 17 H -0.01 -0.10 -0.17 -0.55 8.60 7.77 1oyiA1 GLU 17 HA -0.01 0.19 0.40 -0.75 4.29 4.12 1oyiA1 GLU 17 HB2 -0.01 0.13 -0.02 -0.04 2.09 2.15 1oyiA1 GLU 17 HB3 -0.01 0.07 0.06 -0.04 1.99 2.08 1oyiA1 GLU 17 HG2 -0.01 -0.08 -0.03 -0.04 2.34 2.18 1oyiA1 GLU 17 HG3 -0.01 -0.31 -0.23 -0.04 2.34 1.75 1oyiA1 ILE 18 H -0.01 0.00 -0.48 -0.55 8.25 7.22 1oyiA1 ILE 18 HA -0.00 0.14 0.49 -0.75 4.18 4.05 1oyiA1 ILE 18 HB -0.01 0.03 0.11 -0.04 1.89 1.98 1oyiA1 ILE 18 HG12 -0.01 0.00 -0.05 -0.04 1.49 1.39 1oyiA1 ILE 18 HG13 -0.01 -0.06 -0.02 -0.04 1.21 1.08 1oyiA1 ILE 18 HG23 -0.00 0.01 -0.02 -0.04 0.93 0.88 1oyiA1 ILE 18 HD13 -0.01 0.03 0.06 -0.04 0.88 0.92 1oyiA1 VAL 19 H -0.01 0.58 -0.17 -0.55 8.24 8.09 1oyiA1 VAL 19 HA -0.00 0.05 0.46 -0.75 4.13 3.88 1oyiA1 VAL 19 HB -0.02 -0.01 0.19 -0.04 2.12 2.24 1oyiA1 VAL 19 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1oyiA1 VAL 19 HG23 -0.05 -0.09 -0.07 -0.04 0.95 0.70 1oyiA1 CYS 20 H -0.00 0.45 -0.26 -0.55 8.50 8.15 1oyiA1 CYS 20 HA 0.01 0.08 0.49 -0.75 4.58 4.41 1oyiA1 CYS 20 HB2 0.00 0.17 0.16 -0.04 2.97 3.26 1oyiA1 CYS 20 HB3 -0.00 0.03 -0.01 -0.04 2.97 2.94 1oyiA1 GLU 21 H -0.00 0.37 -0.25 -0.55 8.60 8.18 1oyiA1 GLU 21 HA -0.00 0.06 0.41 -0.75 4.29 4.00 1oyiA1 GLU 21 HB2 -0.00 0.24 0.20 -0.04 2.09 2.48 1oyiA1 GLU 21 HB3 -0.00 0.03 0.02 -0.04 1.99 1.99 1oyiA1 GLU 21 HG2 -0.00 -0.01 0.10 -0.04 2.34 2.38 1oyiA1 GLU 21 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.30 1oyiA1 ALA 22 H 0.01 0.32 -0.50 -0.55 8.40 7.68 1oyiA1 ALA 22 HA 0.01 0.08 0.46 -0.75 4.34 4.13 1oyiA1 ALA 22 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 1oyiA1 ILE 23 H 0.02 0.57 -0.06 -0.55 8.25 8.23 1oyiA1 ILE 23 HA 0.02 -0.03 0.20 -0.75 4.18 3.63 1oyiA1 ILE 23 HB 0.07 0.03 0.07 -0.04 1.89 2.02 1oyiA1 ILE 23 HG12 -0.03 -0.12 0.02 -0.04 1.49 1.32 1oyiA1 ILE 23 HG13 0.07 -0.02 -0.04 -0.04 1.21 1.17 1oyiA1 ILE 23 HG23 0.02 0.00 0.11 -0.04 0.93 1.02 1oyiA1 ILE 23 HD13 -0.05 0.04 -0.24 -0.04 0.88 0.59 1oyiA1 LYS 24 H -0.00 0.47 -0.41 -0.55 8.42 7.92 1oyiA1 LYS 24 HA -0.03 0.03 0.35 -0.75 4.32 3.91 1oyiA1 LYS 24 HB2 -0.01 0.29 0.13 -0.04 1.87 2.23 1oyiA1 LYS 24 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.73 1oyiA1 LYS 24 HG2 -0.03 0.00 0.02 -0.04 1.46 1.42 1oyiA1 LYS 24 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.37 1oyiA1 LYS 24 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 1oyiA1 LYS 24 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 1oyiA1 LYS 24 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1oyiA1 LYS 24 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1oyiA1 THR 25 H -0.01 0.47 -0.21 -0.55 8.28 7.99 1oyiA1 THR 25 HA -0.01 -0.05 0.35 -0.75 4.39 3.92 1oyiA1 THR 25 HB 0.00 0.07 0.29 -0.04 4.32 4.64 1oyiA1 THR 25 HG23 0.00 -0.05 0.00 -0.04 1.22 1.13 1oyiA1 ILE 26 H -0.01 0.29 -0.94 -0.55 8.25 7.04 1oyiA1 ILE 26 HA -0.00 0.05 0.65 -0.75 4.18 4.12 1oyiA1 ILE 26 HB -0.01 0.11 0.12 -0.04 1.89 2.07 1oyiA1 ILE 26 HG12 0.02 -0.07 -0.10 -0.04 1.49 1.30 1oyiA1 ILE 26 HG13 0.01 0.21 -0.16 -0.04 1.21 1.23 1oyiA1 ILE 26 HG23 0.00 -0.06 -0.05 -0.04 0.93 0.79 1oyiA1 ILE 26 HD13 0.04 -0.05 -0.22 -0.04 0.88 0.61 1oyiA1 GLY 27 H -0.06 0.10 0.03 -0.55 8.43 7.96 1oyiA1 GLY 27 HA2 -0.08 0.13 0.39 -0.51 4.01 3.94 1oyiA1 GLY 27 HA3 -0.06 0.09 0.66 -0.51 4.01 4.19 1oyiA1 ILE 28 H -0.06 0.10 0.13 -0.55 8.25 7.86 1oyiA1 ILE 28 HA -0.38 0.27 0.96 -0.75 4.18 4.28 1oyiA1 ILE 28 HB -0.03 0.05 0.09 -0.04 1.89 1.96 1oyiA1 ILE 28 HG12 0.02 0.02 -0.04 -0.04 1.49 1.45 1oyiA1 ILE 28 HG13 0.02 -0.03 -0.19 -0.04 1.21 0.97 1oyiA1 ILE 28 HG23 -0.05 0.02 -0.12 -0.04 0.93 0.74 1oyiA1 ILE 28 HD13 0.12 0.00 -0.14 -0.04 0.88 0.82 1oyiA1 GLU 29 H -0.02 -0.00 0.08 -0.55 8.60 8.12 1oyiA1 GLU 29 HA 0.12 0.09 0.36 -0.75 4.29 4.11 1oyiA1 GLU 29 HB2 0.03 -0.05 0.10 -0.04 2.09 2.14 1oyiA1 GLU 29 HB3 0.05 0.13 -0.01 -0.04 1.99 2.12 1oyiA1 GLU 29 HG2 0.05 -0.01 0.03 -0.04 2.34 2.37 1oyiA1 GLU 29 HG3 0.07 0.00 0.07 -0.04 2.34 2.45 1oyiA1 GLY 30 H -0.08 -0.08 -0.85 -0.55 8.43 6.88 1oyiA1 GLY 30 HA2 0.05 0.04 0.19 -0.51 4.01 3.79 1oyiA1 GLY 30 HA3 0.51 0.07 0.09 -0.51 4.01 4.17 1oyiA1 ALA 31 H 0.35 0.72 0.21 -0.55 8.40 9.13 1oyiA1 ALA 31 HA 0.14 0.16 1.01 -0.75 4.34 4.90 1oyiA1 ALA 31 HB3 0.13 0.00 0.15 -0.04 1.41 1.66 1oyiA1 THR 32 H 0.16 0.25 0.05 -0.55 8.28 8.19 1oyiA1 THR 32 HA 0.24 0.16 0.76 -0.75 4.39 4.79 1oyiA1 THR 32 HB 0.11 0.16 0.06 -0.04 4.32 4.60 1oyiA1 THR 32 HG23 0.08 -0.04 -0.08 -0.04 1.22 1.14 1oyiA1 ALA 33 H 0.12 0.28 0.20 -0.55 8.40 8.46 1oyiA1 ALA 33 HA 0.15 0.11 0.44 -0.75 4.34 4.28 1oyiA1 ALA 33 HB3 0.09 0.04 0.14 -0.04 1.41 1.64 1oyiA1 ALA 34 H 0.06 0.16 0.05 -0.55 8.40 8.12 1oyiA1 ALA 34 HA 0.04 0.06 0.26 -0.75 4.34 3.94 1oyiA1 ALA 34 HB3 0.04 0.03 0.03 -0.04 1.41 1.47 1oyiA1 GLN 35 H 0.07 -0.03 -0.65 -0.55 8.47 7.32 1oyiA1 GLN 35 HA 0.04 0.08 0.24 -0.75 4.36 3.97 1oyiA1 GLN 35 HB2 0.10 0.03 -0.03 -0.04 2.15 2.21 1oyiA1 GLN 35 HB3 0.07 0.03 0.06 -0.04 2.02 2.14 1oyiA1 GLN 35 HG2 0.07 -0.05 0.02 -0.04 2.40 2.40 1oyiA1 GLN 35 HG3 0.09 0.18 0.10 -0.04 2.39 2.72 1oyiA1 GLN 35 HE21 0.05 0.05 -0.02 -0.04 6.97 7.02 1oyiA1 GLN 35 HE22 0.03 0.01 -0.07 -0.04 7.69 7.63 1oyiA1 LEU 36 H 0.05 0.42 -0.00 -0.55 8.37 8.30 1oyiA1 LEU 36 HA 0.01 0.02 0.38 -0.75 4.35 4.01 1oyiA1 LEU 36 HB2 0.01 0.14 0.15 -0.04 1.64 1.90 1oyiA1 LEU 36 HB3 -0.02 -0.11 -0.03 -0.04 1.64 1.44 1oyiA1 LEU 36 HG -0.02 -0.03 0.04 -0.04 1.64 1.59 1oyiA1 LEU 36 HD13 0.03 0.10 0.03 -0.04 0.93 1.05 1oyiA1 LEU 36 HD23 -0.12 -0.01 0.00 -0.04 0.89 0.72 1oyiA1 THR 37 H 0.03 0.63 -0.27 -0.55 8.28 8.12 1oyiA1 THR 37 HA 0.01 -0.30 0.19 -0.75 4.39 3.54 1oyiA1 THR 37 HB 0.03 0.16 -0.03 -0.04 4.32 4.43 1oyiA1 THR 37 HG23 0.02 0.00 -0.03 -0.04 1.22 1.17 1oyiA1 ARG 38 H 0.02 0.73 -0.65 -0.55 8.46 8.01 1oyiA1 ARG 38 HA 0.01 0.10 0.69 -0.75 4.34 4.38 1oyiA1 ARG 38 HB2 0.02 0.17 0.12 -0.04 1.90 2.17 1oyiA1 ARG 38 HB3 0.02 -0.06 -0.06 -0.04 1.80 1.65 1oyiA1 ARG 38 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.57 1oyiA1 ARG 38 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 1oyiA1 ARG 38 HD2 0.02 -0.02 -0.08 -0.04 3.22 3.09 1oyiA1 ARG 38 HD3 0.02 0.01 -0.15 -0.04 3.22 3.06 1oyiA1 GLN 39 H 0.01 0.34 0.18 -0.55 8.47 8.46 1oyiA1 GLN 39 HA 0.01 0.04 0.36 -0.75 4.36 4.01 1oyiA1 GLN 39 HB2 0.01 -0.06 0.17 -0.04 2.15 2.22 1oyiA1 GLN 39 HB3 0.00 -0.06 -0.02 -0.04 2.02 1.89 1oyiA1 GLN 39 HG2 0.01 -0.05 -0.03 -0.04 2.40 2.28 1oyiA1 GLN 39 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 1oyiA1 GLN 39 HE21 0.02 -0.11 -0.29 -0.04 6.97 6.56 1oyiA1 GLN 39 HE22 0.03 -0.04 -0.16 -0.04 7.69 7.48 1oyiA1 LEU 40 H 0.00 0.37 -0.45 -0.55 8.37 7.74 1oyiA1 LEU 40 HA -0.00 0.21 0.90 -0.75 4.35 4.71 1oyiA1 LEU 40 HB2 -0.00 -0.13 0.03 -0.04 1.64 1.50 1oyiA1 LEU 40 HB3 -0.01 0.03 -0.01 -0.04 1.64 1.61 1oyiA1 LEU 40 HG 0.00 0.14 -0.04 -0.04 1.64 1.70 1oyiA1 LEU 40 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.78 1oyiA1 LEU 40 HD23 -0.01 -0.08 -0.12 -0.04 0.89 0.63 1oyiA1 ASN 41 H 0.00 -0.08 0.02 -0.55 8.53 7.92 1oyiA1 ASN 41 HA 0.01 0.18 0.44 -0.75 4.76 4.63 1oyiA1 ASN 41 HB2 0.00 -0.09 -0.42 -0.04 2.88 2.34 1oyiA1 ASN 41 HB3 0.00 -0.07 -0.09 -0.04 2.79 2.58 1oyiA1 ASN 41 HD21 0.00 0.52 0.45 -0.04 7.03 7.96 1oyiA1 ASN 41 HD22 0.00 -0.10 0.11 -0.04 7.74 7.71 1oyiA1 MET 42 H 0.00 -0.14 0.18 -0.55 8.47 7.96 1oyiA1 MET 42 HA 0.01 0.03 0.37 -0.75 4.52 4.18 1oyiA1 MET 42 HB2 0.01 0.11 -0.43 -0.04 2.15 1.80 1oyiA1 MET 42 HB3 0.01 -0.09 0.25 -0.04 2.03 2.15 1oyiA1 MET 42 HG2 0.01 -0.16 0.17 -0.04 2.63 2.61 1oyiA1 MET 42 HG3 0.01 0.33 0.34 -0.04 2.56 3.20 1oyiA1 MET 42 HE3 0.01 0.02 0.06 -0.04 2.10 2.15 1oyiA1 GLU 43 H -0.00 0.09 0.11 -0.55 8.60 8.26 1oyiA1 GLU 43 HA -0.00 0.27 0.78 -0.75 4.29 4.59 1oyiA1 GLU 43 HB2 -0.01 0.02 0.21 -0.04 2.09 2.26 1oyiA1 GLU 43 HB3 -0.01 -0.02 0.20 -0.04 1.99 2.12 1oyiA1 GLU 43 HG2 -0.00 0.04 -0.10 -0.04 2.34 2.24 1oyiA1 GLU 43 HG3 -0.00 0.01 0.03 -0.04 2.34 2.33 1oyiA1 LYS 44 H 0.01 0.54 -0.43 -0.55 8.42 7.98 1oyiA1 LYS 44 HA 0.01 0.03 0.26 -0.75 4.32 3.87 1oyiA1 LYS 44 HB2 0.01 0.09 0.04 -0.04 1.87 1.97 1oyiA1 LYS 44 HB3 0.02 0.05 0.02 -0.04 1.79 1.83 1oyiA1 LYS 44 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.38 1oyiA1 LYS 44 HG3 0.02 -0.01 -0.07 -0.04 1.46 1.36 1oyiA1 LYS 44 HD2 0.02 0.04 -0.00 -0.04 1.69 1.71 1oyiA1 LYS 44 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.65 1oyiA1 LYS 44 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 1oyiA1 LYS 44 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1oyiA1 ARG 45 H -0.00 0.07 -0.56 -0.55 8.46 7.42 1oyiA1 ARG 45 HA -0.01 0.14 0.38 -0.75 4.34 4.09 1oyiA1 ARG 45 HB2 -0.01 -0.00 0.09 -0.04 1.90 1.94 1oyiA1 ARG 45 HB3 -0.01 0.03 -0.00 -0.04 1.80 1.78 1oyiA1 ARG 45 HG2 -0.01 0.04 -0.00 -0.04 1.67 1.65 1oyiA1 ARG 45 HG3 -0.01 0.01 0.06 -0.04 1.67 1.69 1oyiA1 ARG 45 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 1oyiA1 ARG 45 HD3 -0.01 0.05 0.01 -0.04 3.22 3.23 1oyiA1 GLU 46 H -0.01 0.20 -0.00 -0.55 8.60 8.24 1oyiA1 GLU 46 HA -0.02 0.13 0.60 -0.75 4.29 4.25 1oyiA1 GLU 46 HB2 -0.02 0.04 0.01 -0.04 2.09 2.08 1oyiA1 GLU 46 HB3 -0.02 0.04 0.08 -0.04 1.99 2.05 1oyiA1 GLU 46 HG2 -0.01 -0.08 0.03 -0.04 2.34 2.24 1oyiA1 GLU 46 HG3 -0.01 -0.01 0.12 -0.04 2.34 2.40 1oyiA1 VAL 47 H -0.02 0.67 -0.01 -0.55 8.24 8.32 1oyiA1 VAL 47 HA -0.08 0.05 0.38 -0.75 4.13 3.72 1oyiA1 VAL 47 HB -0.02 0.09 -0.11 -0.04 2.12 2.04 1oyiA1 VAL 47 HG13 -0.01 0.04 -0.18 -0.04 0.97 0.78 1oyiA1 VAL 47 HG23 -0.06 0.00 -0.05 -0.04 0.95 0.80 1oyiA1 ASN 48 H -0.01 0.32 -0.64 -0.55 8.53 7.65 1oyiA1 ASN 48 HA 0.02 0.08 0.57 -0.75 4.76 4.69 1oyiA1 ASN 48 HB2 0.00 0.15 0.27 -0.04 2.88 3.26 1oyiA1 ASN 48 HB3 0.02 -0.04 -0.02 -0.04 2.79 2.71 1oyiA1 ASN 48 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.96 1oyiA1 ASN 48 HD22 0.03 -0.06 -0.04 -0.04 7.74 7.63 1oyiA1 LYS 49 H -0.01 0.53 0.07 -0.55 8.42 8.45 1oyiA1 LYS 49 HA -0.00 0.05 0.42 -0.75 4.32 4.03 1oyiA1 LYS 49 HB2 -0.03 0.13 0.22 -0.04 1.87 2.15 1oyiA1 LYS 49 HB3 -0.01 0.00 0.12 -0.04 1.79 1.86 1oyiA1 LYS 49 HG2 -0.01 0.00 0.03 -0.04 1.46 1.43 1oyiA1 LYS 49 HG3 0.01 -0.04 0.12 -0.04 1.46 1.51 1oyiA1 LYS 49 HD2 -0.21 -0.01 0.05 -0.04 1.69 1.48 1oyiA1 LYS 49 HD3 -0.08 0.02 0.05 -0.04 1.68 1.62 1oyiA1 LYS 49 HE2 -0.07 0.01 0.01 -0.04 2.99 2.90 1oyiA1 LYS 49 HE3 -0.08 -0.01 0.02 -0.04 2.99 2.89 1oyiA1 ALA 50 H -0.03 0.55 -0.40 -0.55 8.40 7.97 1oyiA1 ALA 50 HA -0.01 0.04 0.52 -0.75 4.34 4.13 1oyiA1 ALA 50 HB3 -0.08 -0.01 0.05 -0.04 1.41 1.33 1oyiA1 LEU 51 H -0.18 0.45 -0.21 -0.55 8.37 7.88 1oyiA1 LEU 51 HA -0.72 -0.02 0.36 -0.75 4.35 3.23 1oyiA1 LEU 51 HB2 -0.23 0.18 0.34 -0.04 1.64 1.89 1oyiA1 LEU 51 HB3 -0.58 -0.04 0.01 -0.04 1.64 1.00 1oyiA1 LEU 51 HG -2.75 -0.03 0.06 -0.04 1.64 -1.12 1oyiA1 LEU 51 HD13 -0.50 -0.08 0.05 -0.04 0.93 0.37 1oyiA1 LEU 51 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 1oyiA1 TYR 52 H 0.11 0.58 -0.41 -0.55 8.29 8.02 1oyiA1 TYR 52 HA 0.11 0.06 0.43 -0.75 4.56 4.40 1oyiA1 TYR 52 HB2 0.04 -0.02 0.05 -0.04 3.06 3.09 1oyiA1 TYR 52 HB3 -0.00 0.09 0.17 -0.04 2.98 3.19 1oyiA1 TYR 52 HD2 0.02 0.06 0.03 -0.04 7.15 7.22 1oyiA1 TYR 52 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 1oyiA1 ASP 53 H 0.19 0.55 -0.01 -0.55 8.40 8.58 1oyiA1 ASP 53 HA -0.35 0.05 0.39 -0.75 4.63 3.96 1oyiA1 ASP 53 HB2 0.10 0.22 0.29 -0.04 2.71 3.27 1oyiA1 ASP 53 HB3 -0.02 -0.03 0.05 -0.04 2.70 2.66 1oyiA1 LEU 54 H -0.09 0.80 -0.11 -0.55 8.37 8.43 1oyiA1 LEU 54 HA -0.03 -0.01 0.47 -0.75 4.35 4.02 1oyiA1 LEU 54 HB2 -0.20 0.15 0.08 -0.04 1.64 1.63 1oyiA1 LEU 54 HB3 -0.05 -0.07 0.02 -0.04 1.64 1.50 1oyiA1 LEU 54 HG -0.09 0.07 0.01 -0.04 1.64 1.59 1oyiA1 LEU 54 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.70 1oyiA1 LEU 54 HD23 -0.03 -0.03 -0.00 -0.04 0.89 0.79 1oyiA1 GLN 55 H -0.03 0.34 -0.51 -0.55 8.47 7.71 1oyiA1 GLN 55 HA 0.23 0.05 0.49 -0.75 4.36 4.38 1oyiA1 GLN 55 HB2 0.49 0.11 0.18 -0.04 2.15 2.89 1oyiA1 GLN 55 HB3 0.07 0.13 0.26 -0.04 2.02 2.44 1oyiA1 GLN 55 HG2 0.16 -0.07 -0.01 -0.04 2.40 2.44 1oyiA1 GLN 55 HG3 0.05 0.00 -0.13 -0.04 2.39 2.27 1oyiA1 GLN 55 HE21 -0.07 -0.03 -0.04 -0.04 6.97 6.79 1oyiA1 GLN 55 HE22 -0.20 -0.06 -0.07 -0.04 7.69 7.32 1oyiA1 ARG 56 H -0.18 0.44 -0.14 -0.55 8.46 8.02 1oyiA1 ARG 56 HA -0.08 0.11 0.65 -0.75 4.34 4.28 1oyiA1 ARG 56 HB2 -0.37 0.05 0.15 -0.04 1.90 1.69 1oyiA1 ARG 56 HB3 -0.14 -0.04 0.04 -0.04 1.80 1.61 1oyiA1 ARG 56 HG2 -0.27 -0.06 0.00 -0.04 1.67 1.31 1oyiA1 ARG 56 HG3 -0.11 -0.01 0.05 -0.04 1.67 1.56 1oyiA1 ARG 56 HD2 -0.12 0.01 -0.31 -0.04 3.22 2.76 1oyiA1 ARG 56 HD3 -0.48 0.17 -0.01 -0.04 3.22 2.85 1oyiA1 SER 57 H -0.05 0.19 -0.26 -0.55 8.46 7.80 1oyiA1 SER 57 HA -0.01 0.09 0.58 -0.75 4.49 4.40 1oyiA1 SER 57 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.95 1oyiA1 SER 57 HB3 -0.03 0.12 0.11 -0.04 3.93 4.10 1oyiA1 ALA 58 H 0.06 0.39 -0.12 -0.55 8.40 8.18 1oyiA1 ALA 58 HA 0.15 0.11 0.29 -0.75 4.34 4.15 1oyiA1 ALA 58 HB3 0.09 0.00 -0.01 -0.04 1.41 1.45 1oyiA1 MET 59 H 0.07 0.14 0.01 -0.55 8.47 8.14 1oyiA1 MET 59 HA 0.05 0.14 0.52 -0.75 4.52 4.47 1oyiA1 MET 59 HB2 0.04 -0.04 0.09 -0.04 2.15 2.19 1oyiA1 MET 59 HB3 0.03 -0.04 0.04 -0.04 2.03 2.01 1oyiA1 MET 59 HG2 0.03 0.07 -0.20 -0.04 2.63 2.49 1oyiA1 MET 59 HG3 0.01 -0.06 0.01 -0.04 2.56 2.48 1oyiA1 MET 59 HE3 0.01 0.03 -0.08 -0.04 2.10 2.03 1oyiA1 VAL 60 H 0.19 0.22 0.03 -0.55 8.24 8.12 1oyiA1 VAL 60 HA 0.21 0.21 0.98 -0.75 4.13 4.78 1oyiA1 VAL 60 HB 0.33 0.13 0.11 -0.04 2.12 2.65 1oyiA1 VAL 60 HG13 0.06 0.01 -0.26 -0.04 0.97 0.74 1oyiA1 VAL 60 HG23 0.30 -0.02 -0.18 -0.04 0.95 1.01 1oyiA1 TYR 61 H 0.40 0.80 0.20 -0.55 8.29 9.14 1oyiA1 TYR 61 HA 0.09 0.25 0.86 -0.75 4.56 5.00 1oyiA1 TYR 61 HB2 0.13 -0.13 -0.30 -0.04 3.06 2.72 1oyiA1 TYR 61 HB3 0.06 0.16 -0.06 -0.04 2.98 3.09 1oyiA1 TYR 61 HD2 0.06 0.21 -0.51 -0.04 7.15 6.86 1oyiA1 TYR 61 HE2 0.03 0.09 0.01 -0.04 6.85 6.94 1oyiA1 SER 62 H -0.03 0.27 0.13 -0.55 8.46 8.28 1oyiA1 SER 62 HA -0.34 0.30 1.11 -0.75 4.49 4.80 1oyiA1 SER 62 HB2 -0.42 0.03 -0.08 -0.04 3.95 3.44 1oyiA1 SER 62 HB3 -0.30 0.01 -0.02 -0.04 3.93 3.58 1oyiA1 SER 63 H -0.51 0.16 0.31 -0.55 8.46 7.87 1oyiA1 SER 63 HA -0.57 0.17 0.56 -0.75 4.49 3.89 1oyiA1 SER 63 HB2 -0.56 -0.13 0.27 -0.04 3.95 3.49 1oyiA1 SER 63 HB3 -0.33 0.04 -0.05 -0.04 3.93 3.55 1oyiA1 ASP 64 H -0.26 -0.05 0.02 -0.55 8.40 7.56 1oyiA1 ASP 64 HA -0.15 -0.03 0.25 -0.75 4.63 3.94 1oyiA1 ASP 64 HB2 -0.09 0.08 -0.46 -0.04 2.71 2.20 1oyiA1 ASP 64 HB3 -0.07 0.11 0.37 -0.04 2.70 3.06 1oyiA1 ASP 65 H -0.18 0.11 0.02 -0.55 8.40 7.81 1oyiA1 ASP 65 HA -0.08 0.08 0.44 -0.75 4.63 4.31 1oyiA1 ASP 65 HB2 -0.07 0.08 -0.50 -0.04 2.71 2.18 1oyiA1 ASP 65 HB3 -0.07 0.07 -0.23 -0.04 2.70 2.43 1oyiA1 ILE 66 H -0.05 0.15 0.10 -0.55 8.25 7.89 1oyiA1 ILE 66 HA -0.07 -0.06 0.51 -0.75 4.18 3.80 1oyiA1 ILE 66 HB -0.03 0.03 0.10 -0.04 1.89 1.94 1oyiA1 ILE 66 HG12 -0.05 -0.00 -0.04 -0.04 1.49 1.36 1oyiA1 ILE 66 HG13 -0.06 -0.07 -0.21 -0.04 1.21 0.83 1oyiA1 ILE 66 HG23 -0.02 0.02 -0.06 -0.04 0.93 0.83 1oyiA1 ILE 66 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.81 1oyiA1 PRO 67 HA -0.04 0.03 0.40 -0.51 4.44 4.32 1oyiA1 PRO 67 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 1oyiA1 PRO 67 HB3 -0.01 0.00 0.12 -0.04 2.02 2.10 1oyiA1 PRO 67 HG2 0.01 0.02 -0.00 -0.04 2.03 2.02 1oyiA1 PRO 67 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1oyiA1 PRO 67 HD2 -0.01 0.11 0.15 -0.04 3.68 3.89 1oyiA1 PRO 67 HD3 -0.01 0.12 0.26 -0.04 3.65 3.99 1oyiA1 PRO 68 HA -0.21 0.14 0.67 -0.51 4.44 4.53 1oyiA1 PRO 68 HB2 -0.20 0.02 0.04 -0.04 2.28 2.10 1oyiA1 PRO 68 HB3 -0.18 0.05 0.09 -0.04 2.02 1.94 1oyiA1 PRO 68 HG2 -0.01 -0.04 0.16 -0.04 2.03 2.10 1oyiA1 PRO 68 HG3 -0.05 0.07 0.10 -0.04 2.03 2.11 1oyiA1 PRO 68 HD2 -0.02 0.04 0.24 -0.04 3.68 3.90 1oyiA1 PRO 68 HD3 -0.04 0.11 0.22 -0.04 3.65 3.90 1oyiA1 ARG 69 H -0.33 0.15 0.29 -0.55 8.46 8.02 1oyiA1 ARG 69 HA 0.02 0.10 0.90 -0.75 4.34 4.60 1oyiA1 ARG 69 HB2 -0.42 -0.00 -0.03 -0.04 1.90 1.40 1oyiA1 ARG 69 HB3 0.16 0.06 -0.28 -0.04 1.80 1.70 1oyiA1 ARG 69 HG2 0.02 -0.07 -0.40 -0.04 1.67 1.18 1oyiA1 ARG 69 HG3 -0.06 0.20 -0.31 -0.04 1.67 1.46 1oyiA1 ARG 69 HD2 0.23 0.21 -0.25 -0.04 3.22 3.37 1oyiA1 ARG 69 HD3 0.10 -0.09 -0.09 -0.04 3.22 3.09 1oyiA1 TRP 70 H 0.39 0.47 -0.07 -0.55 7.97 8.21 1oyiA1 TRP 70 HA 0.03 0.28 0.82 -0.75 4.62 5.00 1oyiA1 TRP 70 HB2 0.08 0.06 0.30 -0.04 3.23 3.63 1oyiA1 TRP 70 HB3 0.08 0.03 0.11 -0.04 3.23 3.42 1oyiA1 TRP 70 HD1 0.03 0.21 0.15 -0.04 7.22 7.57 1oyiA1 TRP 70 HE1 0.01 -0.07 -0.06 -0.04 10.20 10.04 1oyiA1 TRP 70 HE3 0.05 0.09 -0.08 -0.04 7.59 7.61 1oyiA1 TRP 70 HZ2 0.02 -0.05 -0.06 -0.04 7.44 7.31 1oyiA1 TRP 70 HZ3 0.00 0.04 -0.08 -0.04 7.13 7.05 1oyiA1 TRP 70 HH2 0.01 0.02 -0.11 -0.04 7.19 7.07 1oyiA1 PHE 71 H 0.30 0.34 -0.20 -0.55 8.34 8.23 1oyiA1 PHE 71 HA 0.11 0.16 0.82 -0.75 4.62 4.96 1oyiA1 PHE 71 HB2 0.10 0.02 -0.34 -0.04 3.15 2.89 1oyiA1 PHE 71 HB3 0.07 0.02 -0.02 -0.04 3.06 3.09 1oyiA1 PHE 71 HD2 0.06 0.05 -0.50 -0.04 7.28 6.85 1oyiA1 PHE 71 HE2 0.03 -0.02 -0.23 -0.04 7.38 7.12 1oyiA1 PHE 71 HZ 0.02 0.13 0.01 -0.04 7.32 7.43 1oyiA1 MET 72 H 0.12 0.26 0.07 -0.55 8.47 8.37 1oyiA1 MET 72 HA 0.09 0.14 1.06 -0.75 4.52 5.05 1oyiA1 MET 72 HB2 -0.02 0.04 0.07 -0.04 2.15 2.19 1oyiA1 MET 72 HB3 0.03 -0.01 0.02 -0.04 2.03 2.02 1oyiA1 MET 72 HG2 -0.05 -0.03 0.08 -0.04 2.63 2.59 1oyiA1 MET 72 HG3 -0.04 0.07 0.26 -0.04 2.56 2.81 1oyiA1 MET 72 HE3 -0.08 0.01 0.01 -0.04 2.10 2.00 1oyiA1 THR 73 H -0.18 0.09 -0.10 -0.55 8.28 7.54 1oyiA1 THR 73 HA -2.23 0.03 0.26 -0.75 4.39 1.70 1oyiA1 THR 73 HB -0.34 0.04 -0.16 -0.04 4.32 3.83 1oyiA1 THR 73 HG23 -0.14 -0.01 -0.12 -0.04 1.22 0.91 1oyiA1 THR 74 H -0.46 0.12 0.02 -0.55 8.28 7.42 1oyiA1 THR 74 HA 0.20 0.03 0.19 -0.75 4.39 4.05 1oyiA1 THR 74 HB -0.01 -0.03 -0.08 -0.04 4.32 4.15 1oyiA1 THR 74 HG23 0.01 0.04 -0.04 -0.04 1.22 1.20