============================================================================= 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 -6.772 -8.491 -4.171 -99.200 -91.000 TYR 49 0.840 4.638 1.803 -10.510 -99.200 -91.000 TRP 58 1.040 0.630 -3.204 -1.706 -99.200 -91.000 TRP6 58 1.020 -0.408 -3.866 -3.705 -99.200 -91.000 PHE 59 1.000 8.547 0.672 -2.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oyiA16 ARG 13 H -0.01 0.08 0.03 -0.55 8.46 8.02 1oyiA16 ARG 13 HA -0.01 -0.09 0.17 -0.75 4.34 3.66 1oyiA16 ARG 13 HB2 -0.00 0.01 0.11 -0.04 1.90 1.98 1oyiA16 ARG 13 HB3 -0.00 0.02 0.06 -0.04 1.80 1.83 1oyiA16 ARG 13 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 1oyiA16 ARG 13 HG3 -0.00 0.03 0.02 -0.04 1.67 1.68 1oyiA16 ARG 13 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1oyiA16 ARG 13 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.17 1oyiA16 SER 14 H -0.01 -0.08 -0.08 -0.55 8.46 7.74 1oyiA16 SER 14 HA -0.01 0.17 0.39 -0.75 4.49 4.29 1oyiA16 SER 14 HB2 -0.01 0.32 0.24 -0.04 3.95 4.46 1oyiA16 SER 14 HB3 -0.01 -0.16 -0.09 -0.04 3.93 3.63 1oyiA16 ASN 15 H -0.02 0.09 0.17 -0.55 8.53 8.22 1oyiA16 ASN 15 HA -0.02 0.33 1.01 -0.75 4.76 5.33 1oyiA16 ASN 15 HB2 -0.04 0.03 -0.06 -0.04 2.88 2.77 1oyiA16 ASN 15 HB3 -0.03 0.12 0.02 -0.04 2.79 2.87 1oyiA16 ASN 15 HD21 -0.03 0.03 -0.03 -0.04 7.03 6.96 1oyiA16 ASN 15 HD22 -0.03 0.06 -0.01 -0.04 7.74 7.72 1oyiA16 ALA 16 H -0.03 0.08 0.14 -0.55 8.40 8.05 1oyiA16 ALA 16 HA -0.05 0.13 0.35 -0.75 4.34 4.02 1oyiA16 ALA 16 HB3 -0.03 0.05 0.06 -0.04 1.41 1.45 1oyiA16 GLU 17 H -0.01 -0.05 -0.34 -0.55 8.60 7.64 1oyiA16 GLU 17 HA -0.01 0.17 0.35 -0.75 4.29 4.05 1oyiA16 GLU 17 HB2 -0.01 0.13 -0.02 -0.04 2.09 2.15 1oyiA16 GLU 17 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 1oyiA16 GLU 17 HG2 -0.01 -0.14 -0.06 -0.04 2.34 2.09 1oyiA16 GLU 17 HG3 -0.01 -0.25 -0.30 -0.04 2.34 1.74 1oyiA16 ILE 18 H -0.01 0.08 -0.40 -0.55 8.25 7.37 1oyiA16 ILE 18 HA -0.01 0.11 0.52 -0.75 4.18 4.05 1oyiA16 ILE 18 HB -0.01 0.04 0.19 -0.04 1.89 2.07 1oyiA16 ILE 18 HG12 -0.01 0.01 -0.01 -0.04 1.49 1.45 1oyiA16 ILE 18 HG13 -0.01 -0.05 0.03 -0.04 1.21 1.14 1oyiA16 ILE 18 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.85 1oyiA16 ILE 18 HD13 -0.01 0.02 0.06 -0.04 0.88 0.92 1oyiA16 VAL 19 H -0.02 0.80 0.02 -0.55 8.24 8.49 1oyiA16 VAL 19 HA -0.01 0.03 0.42 -0.75 4.13 3.82 1oyiA16 VAL 19 HB -0.04 0.09 0.04 -0.04 2.12 2.17 1oyiA16 VAL 19 HG13 -0.04 -0.01 -0.01 -0.04 0.97 0.87 1oyiA16 VAL 19 HG23 -0.05 -0.08 -0.23 -0.04 0.95 0.55 1oyiA16 CYS 20 H -0.01 0.51 -0.31 -0.55 8.50 8.15 1oyiA16 CYS 20 HA 0.02 0.06 0.41 -0.75 4.58 4.31 1oyiA16 CYS 20 HB2 0.00 0.02 0.05 -0.04 2.97 3.01 1oyiA16 CYS 20 HB3 -0.00 0.05 0.11 -0.04 2.97 3.09 1oyiA16 GLU 21 H -0.00 0.41 -0.20 -0.55 8.60 8.26 1oyiA16 GLU 21 HA -0.01 0.05 0.36 -0.75 4.29 3.94 1oyiA16 GLU 21 HB2 -0.01 0.13 0.20 -0.04 2.09 2.38 1oyiA16 GLU 21 HB3 -0.01 0.06 0.09 -0.04 1.99 2.09 1oyiA16 GLU 21 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.28 1oyiA16 GLU 21 HG3 -0.01 -0.01 0.09 -0.04 2.34 2.38 1oyiA16 ALA 22 H -0.00 0.40 -0.41 -0.55 8.40 7.84 1oyiA16 ALA 22 HA -0.00 0.10 0.52 -0.75 4.34 4.20 1oyiA16 ALA 22 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 1oyiA16 ILE 23 H 0.02 0.66 0.07 -0.55 8.25 8.44 1oyiA16 ILE 23 HA 0.03 0.00 0.16 -0.75 4.18 3.61 1oyiA16 ILE 23 HB 0.07 -0.01 0.09 -0.04 1.89 2.00 1oyiA16 ILE 23 HG12 0.11 -0.20 -0.13 -0.04 1.49 1.23 1oyiA16 ILE 23 HG13 0.20 0.15 -0.02 -0.04 1.21 1.50 1oyiA16 ILE 23 HG23 0.04 0.01 -0.07 -0.04 0.93 0.87 1oyiA16 ILE 23 HD13 0.04 -0.04 -0.28 -0.04 0.88 0.56 1oyiA16 LYS 24 H -0.00 0.42 -0.78 -0.55 8.42 7.51 1oyiA16 LYS 24 HA -0.03 -0.01 0.41 -0.75 4.32 3.93 1oyiA16 LYS 24 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.82 1oyiA16 LYS 24 HB3 -0.01 0.02 0.10 -0.04 1.79 1.86 1oyiA16 LYS 24 HG2 -0.02 0.02 -0.25 -0.04 1.46 1.17 1oyiA16 LYS 24 HG3 -0.03 -0.04 -0.03 -0.04 1.46 1.32 1oyiA16 LYS 24 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 1oyiA16 LYS 24 HD3 -0.01 -0.02 -0.09 -0.04 1.68 1.52 1oyiA16 LYS 24 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.84 1oyiA16 LYS 24 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 1oyiA16 THR 25 H -0.01 0.43 -0.10 -0.55 8.28 8.05 1oyiA16 THR 25 HA -0.02 -0.03 0.36 -0.75 4.39 3.95 1oyiA16 THR 25 HB -0.01 0.06 0.25 -0.04 4.32 4.58 1oyiA16 THR 25 HG23 -0.01 -0.04 -0.00 -0.04 1.22 1.13 1oyiA16 ILE 26 H -0.02 0.34 -0.72 -0.55 8.25 7.30 1oyiA16 ILE 26 HA -0.02 -0.01 0.35 -0.75 4.18 3.74 1oyiA16 ILE 26 HB -0.04 0.25 0.09 -0.04 1.89 2.14 1oyiA16 ILE 26 HG12 -0.00 0.26 -0.20 -0.04 1.49 1.50 1oyiA16 ILE 26 HG13 0.02 0.05 -0.20 -0.04 1.21 1.04 1oyiA16 ILE 26 HG23 -0.04 -0.05 -0.09 -0.04 0.93 0.71 1oyiA16 ILE 26 HD13 0.00 -0.04 -0.08 -0.04 0.88 0.72 1oyiA16 GLY 27 H -0.12 0.14 -0.04 -0.55 8.43 7.86 1oyiA16 GLY 27 HA2 -0.11 0.14 0.35 -0.51 4.01 3.88 1oyiA16 GLY 27 HA3 -0.09 0.13 0.72 -0.51 4.01 4.26 1oyiA16 ILE 28 H -0.11 0.06 0.10 -0.55 8.25 7.75 1oyiA16 ILE 28 HA -0.47 0.25 0.97 -0.75 4.18 4.17 1oyiA16 ILE 28 HB -0.04 0.04 0.08 -0.04 1.89 1.93 1oyiA16 ILE 28 HG12 0.02 0.03 -0.38 -0.04 1.49 1.11 1oyiA16 ILE 28 HG13 0.01 0.03 -0.05 -0.04 1.21 1.15 1oyiA16 ILE 28 HG23 -0.06 0.01 -0.11 -0.04 0.93 0.72 1oyiA16 ILE 28 HD13 -0.03 -0.02 0.03 -0.04 0.88 0.82 1oyiA16 GLU 29 H -0.07 -0.00 0.09 -0.55 8.60 8.07 1oyiA16 GLU 29 HA 0.08 0.10 0.37 -0.75 4.29 4.09 1oyiA16 GLU 29 HB2 -0.00 -0.04 0.10 -0.04 2.09 2.11 1oyiA16 GLU 29 HB3 0.03 0.12 0.01 -0.04 1.99 2.11 1oyiA16 GLU 29 HG2 0.03 0.01 0.03 -0.04 2.34 2.36 1oyiA16 GLU 29 HG3 0.05 -0.01 0.08 -0.04 2.34 2.43 1oyiA16 GLY 30 H -0.23 -0.11 -0.84 -0.55 8.43 6.70 1oyiA16 GLY 30 HA2 -0.02 0.08 0.21 -0.51 4.01 3.77 1oyiA16 GLY 30 HA3 0.47 0.03 0.10 -0.51 4.01 4.09 1oyiA16 ALA 31 H 0.34 0.73 0.24 -0.55 8.40 9.16 1oyiA16 ALA 31 HA 0.13 0.17 1.01 -0.75 4.34 4.89 1oyiA16 ALA 31 HB3 0.12 -0.00 0.13 -0.04 1.41 1.62 1oyiA16 THR 32 H 0.13 0.24 0.08 -0.55 8.28 8.18 1oyiA16 THR 32 HA 0.20 0.14 0.76 -0.75 4.39 4.74 1oyiA16 THR 32 HB 0.09 0.14 0.08 -0.04 4.32 4.59 1oyiA16 THR 32 HG23 0.06 -0.10 -0.09 -0.04 1.22 1.04 1oyiA16 ALA 33 H 0.12 0.32 0.20 -0.55 8.40 8.49 1oyiA16 ALA 33 HA 0.11 0.08 0.38 -0.75 4.34 4.16 1oyiA16 ALA 33 HB3 0.08 0.05 0.13 -0.04 1.41 1.62 1oyiA16 ALA 34 H 0.05 0.15 -0.01 -0.55 8.40 8.04 1oyiA16 ALA 34 HA 0.03 0.07 0.27 -0.75 4.34 3.95 1oyiA16 ALA 34 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 1oyiA16 GLN 35 H 0.05 0.01 -0.46 -0.55 8.47 7.52 1oyiA16 GLN 35 HA 0.03 0.07 0.26 -0.75 4.36 3.97 1oyiA16 GLN 35 HB2 0.08 0.04 0.08 -0.04 2.15 2.31 1oyiA16 GLN 35 HB3 0.05 0.02 0.05 -0.04 2.02 2.10 1oyiA16 GLN 35 HG2 0.04 0.02 0.02 -0.04 2.40 2.44 1oyiA16 GLN 35 HG3 0.05 -0.03 0.04 -0.04 2.39 2.41 1oyiA16 GLN 35 HE21 0.08 1.14 0.18 -0.04 6.97 8.33 1oyiA16 GLN 35 HE22 0.08 -0.12 0.05 -0.04 7.69 7.66 1oyiA16 LEU 36 H 0.04 0.45 -0.02 -0.55 8.37 8.30 1oyiA16 LEU 36 HA 0.00 0.01 0.40 -0.75 4.35 4.01 1oyiA16 LEU 36 HB2 0.00 0.15 0.13 -0.04 1.64 1.88 1oyiA16 LEU 36 HB3 -0.02 -0.11 -0.03 -0.04 1.64 1.43 1oyiA16 LEU 36 HG -0.02 -0.03 0.03 -0.04 1.64 1.58 1oyiA16 LEU 36 HD13 0.03 0.03 -0.01 -0.04 0.93 0.93 1oyiA16 LEU 36 HD23 -0.11 -0.01 -0.01 -0.04 0.89 0.71 1oyiA16 THR 37 H 0.02 0.71 -0.22 -0.55 8.28 8.23 1oyiA16 THR 37 HA 0.00 -0.31 0.18 -0.75 4.39 3.51 1oyiA16 THR 37 HB 0.02 0.16 0.05 -0.04 4.32 4.50 1oyiA16 THR 37 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 1oyiA16 ARG 38 H 0.01 0.72 -0.58 -0.55 8.46 8.06 1oyiA16 ARG 38 HA 0.01 0.12 0.73 -0.75 4.34 4.45 1oyiA16 ARG 38 HB2 0.02 -0.03 -0.02 -0.04 1.90 1.83 1oyiA16 ARG 38 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 1oyiA16 ARG 38 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.60 1oyiA16 ARG 38 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 1oyiA16 ARG 38 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1oyiA16 ARG 38 HD3 0.01 -0.05 -0.08 -0.04 3.22 3.07 1oyiA16 GLN 39 H 0.01 0.32 0.17 -0.55 8.47 8.41 1oyiA16 GLN 39 HA 0.00 0.07 0.43 -0.75 4.36 4.11 1oyiA16 GLN 39 HB2 0.00 -0.05 0.18 -0.04 2.15 2.23 1oyiA16 GLN 39 HB3 -0.00 -0.06 -0.02 -0.04 2.02 1.90 1oyiA16 GLN 39 HG2 0.00 -0.02 0.00 -0.04 2.40 2.34 1oyiA16 GLN 39 HG3 0.01 0.04 -0.01 -0.04 2.39 2.39 1oyiA16 GLN 39 HE21 0.01 0.14 -0.15 -0.04 6.97 6.93 1oyiA16 GLN 39 HE22 0.02 -0.11 -0.23 -0.04 7.69 7.33 1oyiA16 LEU 40 H -0.00 0.38 -0.25 -0.55 8.37 7.95 1oyiA16 LEU 40 HA -0.00 0.23 0.92 -0.75 4.35 4.74 1oyiA16 LEU 40 HB2 -0.01 -0.12 0.00 -0.04 1.64 1.47 1oyiA16 LEU 40 HB3 -0.01 0.03 -0.01 -0.04 1.64 1.61 1oyiA16 LEU 40 HG -0.00 0.08 0.01 -0.04 1.64 1.68 1oyiA16 LEU 40 HD13 -0.01 -0.05 -0.06 -0.04 0.93 0.77 1oyiA16 LEU 40 HD23 -0.02 -0.07 -0.08 -0.04 0.89 0.68 1oyiA16 ASN 41 H 0.00 -0.01 -0.06 -0.55 8.53 7.91 1oyiA16 ASN 41 HA 0.00 0.16 0.40 -0.75 4.76 4.56 1oyiA16 ASN 41 HB2 0.00 -0.01 -0.42 -0.04 2.88 2.41 1oyiA16 ASN 41 HB3 0.00 -0.10 -0.05 -0.04 2.79 2.60 1oyiA16 ASN 41 HD21 0.00 0.38 0.19 -0.04 7.03 7.56 1oyiA16 ASN 41 HD22 0.00 -0.09 0.08 -0.04 7.74 7.69 1oyiA16 MET 42 H 0.00 -0.08 0.13 -0.55 8.47 7.97 1oyiA16 MET 42 HA 0.01 0.05 0.38 -0.75 4.52 4.20 1oyiA16 MET 42 HB2 0.01 0.23 -0.40 -0.04 2.15 1.94 1oyiA16 MET 42 HB3 0.01 -0.06 0.14 -0.04 2.03 2.08 1oyiA16 MET 42 HG2 0.01 -0.14 0.18 -0.04 2.63 2.64 1oyiA16 MET 42 HG3 0.01 0.17 0.21 -0.04 2.56 2.91 1oyiA16 MET 42 HE3 0.01 -0.01 0.05 -0.04 2.10 2.11 1oyiA16 GLU 43 H -0.00 0.11 0.10 -0.55 8.60 8.26 1oyiA16 GLU 43 HA 0.00 0.24 0.63 -0.75 4.29 4.40 1oyiA16 GLU 43 HB2 -0.01 0.09 0.13 -0.04 2.09 2.26 1oyiA16 GLU 43 HB3 -0.01 -0.03 0.22 -0.04 1.99 2.12 1oyiA16 GLU 43 HG2 -0.00 -0.20 0.15 -0.04 2.34 2.24 1oyiA16 GLU 43 HG3 -0.00 0.08 0.11 -0.04 2.34 2.49 1oyiA16 LYS 44 H 0.00 0.71 -0.45 -0.55 8.42 8.13 1oyiA16 LYS 44 HA -0.01 0.02 0.24 -0.75 4.32 3.82 1oyiA16 LYS 44 HB2 0.01 0.05 0.04 -0.04 1.87 1.94 1oyiA16 LYS 44 HB3 0.02 0.08 0.06 -0.04 1.79 1.90 1oyiA16 LYS 44 HG2 0.02 -0.02 -0.07 -0.04 1.46 1.35 1oyiA16 LYS 44 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1oyiA16 LYS 44 HD2 0.03 0.03 -0.02 -0.04 1.69 1.68 1oyiA16 LYS 44 HD3 0.03 0.02 -0.02 -0.04 1.68 1.68 1oyiA16 LYS 44 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1oyiA16 LYS 44 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 1oyiA16 ARG 45 H 0.01 0.07 -0.57 -0.55 8.46 7.41 1oyiA16 ARG 45 HA 0.03 0.14 0.42 -0.75 4.34 4.18 1oyiA16 ARG 45 HB2 0.01 -0.02 0.09 -0.04 1.90 1.94 1oyiA16 ARG 45 HB3 0.01 0.05 -0.04 -0.04 1.80 1.79 1oyiA16 ARG 45 HG2 0.03 0.01 0.05 -0.04 1.67 1.71 1oyiA16 ARG 45 HG3 0.02 0.05 0.02 -0.04 1.67 1.72 1oyiA16 ARG 45 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.14 1oyiA16 ARG 45 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1oyiA16 GLU 46 H -0.00 0.19 0.02 -0.55 8.60 8.26 1oyiA16 GLU 46 HA -0.00 0.13 0.57 -0.75 4.29 4.23 1oyiA16 GLU 46 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 1oyiA16 GLU 46 HB3 -0.01 0.01 0.12 -0.04 1.99 2.07 1oyiA16 GLU 46 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.33 1oyiA16 GLU 46 HG3 -0.02 0.12 0.13 -0.04 2.34 2.53 1oyiA16 VAL 47 H -0.03 0.78 -0.04 -0.55 8.24 8.40 1oyiA16 VAL 47 HA -0.10 0.05 0.41 -0.75 4.13 3.74 1oyiA16 VAL 47 HB -0.04 0.04 -0.17 -0.04 2.12 1.91 1oyiA16 VAL 47 HG13 -0.05 0.05 -0.18 -0.04 0.97 0.75 1oyiA16 VAL 47 HG23 -0.08 0.00 -0.06 -0.04 0.95 0.78 1oyiA16 ASN 48 H -0.03 0.33 -0.55 -0.55 8.53 7.74 1oyiA16 ASN 48 HA -0.25 0.06 0.53 -0.75 4.76 4.35 1oyiA16 ASN 48 HB2 0.07 0.13 0.31 -0.04 2.88 3.35 1oyiA16 ASN 48 HB3 0.25 -0.04 -0.00 -0.04 2.79 2.95 1oyiA16 ASN 48 HD21 0.12 -0.02 -0.02 -0.04 7.03 7.07 1oyiA16 ASN 48 HD22 0.06 -0.05 -0.03 -0.04 7.74 7.68 1oyiA16 LYS 49 H 0.07 0.56 0.06 -0.55 8.42 8.56 1oyiA16 LYS 49 HA 0.29 0.04 0.40 -0.75 4.32 4.29 1oyiA16 LYS 49 HB2 0.05 0.19 0.24 -0.04 1.87 2.32 1oyiA16 LYS 49 HB3 0.03 -0.00 0.02 -0.04 1.79 1.80 1oyiA16 LYS 49 HG2 0.08 -0.02 0.09 -0.04 1.46 1.57 1oyiA16 LYS 49 HG3 0.04 0.02 0.06 -0.04 1.46 1.54 1oyiA16 LYS 49 HD2 0.03 -0.01 0.03 -0.04 1.69 1.69 1oyiA16 LYS 49 HD3 0.03 -0.02 0.07 -0.04 1.68 1.72 1oyiA16 LYS 49 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1oyiA16 LYS 49 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 1oyiA16 ALA 50 H -0.05 0.32 -0.63 -0.55 8.40 7.50 1oyiA16 ALA 50 HA -0.06 0.03 0.50 -0.75 4.34 4.06 1oyiA16 ALA 50 HB3 -0.11 0.00 0.08 -0.04 1.41 1.34 1oyiA16 LEU 51 H -0.30 0.59 -0.08 -0.55 8.37 8.04 1oyiA16 LEU 51 HA -0.80 -0.03 0.34 -0.75 4.35 3.11 1oyiA16 LEU 51 HB2 -0.51 0.23 0.33 -0.04 1.64 1.65 1oyiA16 LEU 51 HB3 -0.85 -0.03 0.01 -0.04 1.64 0.73 1oyiA16 LEU 51 HG -0.82 -0.05 0.03 -0.04 1.64 0.76 1oyiA16 LEU 51 HD13 -2.62 -0.01 0.03 -0.04 0.93 -1.72 1oyiA16 LEU 51 HD23 -0.39 -0.06 0.08 -0.04 0.89 0.47 1oyiA16 TYR 52 H -0.20 0.73 -0.31 -0.55 8.29 7.96 1oyiA16 TYR 52 HA 0.04 0.03 0.39 -0.75 4.56 4.27 1oyiA16 TYR 52 HB2 -0.03 0.05 0.14 -0.04 3.06 3.19 1oyiA16 TYR 52 HB3 0.01 -0.01 -0.00 -0.04 2.98 2.93 1oyiA16 TYR 52 HD2 0.04 -0.06 -0.30 -0.04 7.15 6.78 1oyiA16 TYR 52 HE2 0.05 -0.03 -0.06 -0.04 6.85 6.77 1oyiA16 ASP 53 H 0.11 0.55 0.02 -0.55 8.40 8.53 1oyiA16 ASP 53 HA 0.05 0.01 0.35 -0.75 4.63 4.28 1oyiA16 ASP 53 HB2 0.02 0.30 0.29 -0.04 2.71 3.29 1oyiA16 ASP 53 HB3 -0.01 -0.05 0.09 -0.04 2.70 2.69 1oyiA16 LEU 54 H -0.07 0.77 -0.20 -0.55 8.37 8.33 1oyiA16 LEU 54 HA -0.01 -0.04 0.41 -0.75 4.35 3.97 1oyiA16 LEU 54 HB2 -0.22 0.17 0.05 -0.04 1.64 1.60 1oyiA16 LEU 54 HB3 -0.07 -0.07 -0.04 -0.04 1.64 1.42 1oyiA16 LEU 54 HG -0.10 0.06 -0.01 -0.04 1.64 1.56 1oyiA16 LEU 54 HD13 -0.11 -0.04 -0.08 -0.04 0.93 0.66 1oyiA16 LEU 54 HD23 -0.02 -0.04 -0.01 -0.04 0.89 0.78 1oyiA16 GLN 55 H -0.01 0.55 -0.19 -0.55 8.47 8.26 1oyiA16 GLN 55 HA 0.24 -0.04 0.42 -0.75 4.36 4.23 1oyiA16 GLN 55 HB2 0.26 0.14 0.22 -0.04 2.15 2.73 1oyiA16 GLN 55 HB3 0.22 0.04 0.23 -0.04 2.02 2.47 1oyiA16 GLN 55 HG2 0.19 0.00 -0.10 -0.04 2.40 2.45 1oyiA16 GLN 55 HG3 0.39 -0.04 0.04 -0.04 2.39 2.74 1oyiA16 GLN 55 HE21 0.17 -0.01 -0.05 -0.04 6.97 7.04 1oyiA16 GLN 55 HE22 0.16 -0.05 -0.04 -0.04 7.69 7.72 1oyiA16 ARG 56 H 0.09 0.55 -0.05 -0.55 8.46 8.50 1oyiA16 ARG 56 HA 0.07 0.06 0.48 -0.75 4.34 4.19 1oyiA16 ARG 56 HB2 0.05 0.07 0.10 -0.04 1.90 2.08 1oyiA16 ARG 56 HB3 0.04 -0.03 0.05 -0.04 1.80 1.82 1oyiA16 ARG 56 HG2 0.04 -0.05 0.00 -0.04 1.67 1.62 1oyiA16 ARG 56 HG3 0.06 -0.00 0.02 -0.04 1.67 1.70 1oyiA16 ARG 56 HD2 0.13 -0.05 -0.08 -0.04 3.22 3.18 1oyiA16 ARG 56 HD3 0.11 0.18 -0.10 -0.04 3.22 3.37 1oyiA16 SER 57 H 0.06 0.25 -0.42 -0.55 8.46 7.80 1oyiA16 SER 57 HA 0.04 0.07 0.58 -0.75 4.49 4.43 1oyiA16 SER 57 HB2 0.03 -0.05 0.25 -0.04 3.95 4.14 1oyiA16 SER 57 HB3 0.03 -0.07 0.08 -0.04 3.93 3.93 1oyiA16 ALA 58 H 0.10 0.49 -0.08 -0.55 8.40 8.36 1oyiA16 ALA 58 HA 0.16 0.12 0.39 -0.75 4.34 4.25 1oyiA16 ALA 58 HB3 0.10 -0.01 -0.06 -0.04 1.41 1.40 1oyiA16 MET 59 H 0.08 0.16 -0.19 -0.55 8.47 7.97 1oyiA16 MET 59 HA 0.06 0.12 0.40 -0.75 4.52 4.34 1oyiA16 MET 59 HB2 0.03 0.02 0.02 -0.04 2.15 2.18 1oyiA16 MET 59 HB3 0.03 -0.05 0.06 -0.04 2.03 2.04 1oyiA16 MET 59 HG2 0.01 -0.14 -0.06 -0.04 2.63 2.39 1oyiA16 MET 59 HG3 0.03 0.01 -0.25 -0.04 2.56 2.31 1oyiA16 MET 59 HE3 0.02 -0.01 0.03 -0.04 2.10 2.10 1oyiA16 VAL 60 H 0.18 0.17 -0.26 -0.55 8.24 7.77 1oyiA16 VAL 60 HA 0.19 0.19 0.90 -0.75 4.13 4.66 1oyiA16 VAL 60 HB 0.32 0.07 0.13 -0.04 2.12 2.60 1oyiA16 VAL 60 HG13 0.04 0.02 -0.24 -0.04 0.97 0.75 1oyiA16 VAL 60 HG23 0.21 -0.02 -0.18 -0.04 0.95 0.92 1oyiA16 TYR 61 H 0.41 0.72 0.22 -0.55 8.29 9.08 1oyiA16 TYR 61 HA 0.12 0.30 0.88 -0.75 4.56 5.10 1oyiA16 TYR 61 HB2 0.16 -0.18 -0.31 -0.04 3.06 2.69 1oyiA16 TYR 61 HB3 0.10 0.09 0.01 -0.04 2.98 3.14 1oyiA16 TYR 61 HD2 0.08 0.29 -0.22 -0.04 7.15 7.26 1oyiA16 TYR 61 HE2 0.04 0.08 -0.04 -0.04 6.85 6.89 1oyiA16 SER 62 H -0.08 0.36 0.22 -0.55 8.46 8.41 1oyiA16 SER 62 HA -0.35 0.30 1.04 -0.75 4.49 4.73 1oyiA16 SER 62 HB2 -0.37 0.04 -0.13 -0.04 3.95 3.45 1oyiA16 SER 62 HB3 -0.32 -0.01 0.01 -0.04 3.93 3.57 1oyiA16 SER 63 H -0.56 0.31 0.29 -0.55 8.46 7.95 1oyiA16 SER 63 HA -0.37 0.19 0.67 -0.75 4.49 4.23 1oyiA16 SER 63 HB2 -1.32 -0.01 0.03 -0.04 3.95 2.62 1oyiA16 SER 63 HB3 -0.44 0.03 0.11 -0.04 3.93 3.59 1oyiA16 ASP 64 H -0.30 -0.04 -0.09 -0.55 8.40 7.43 1oyiA16 ASP 64 HA -0.19 -0.03 0.27 -0.75 4.63 3.92 1oyiA16 ASP 64 HB2 -0.12 0.20 -0.25 -0.04 2.71 2.51 1oyiA16 ASP 64 HB3 -0.10 -0.01 0.22 -0.04 2.70 2.76 1oyiA16 ASP 65 H -0.19 0.10 -0.20 -0.55 8.40 7.57 1oyiA16 ASP 65 HA -0.09 0.07 0.46 -0.75 4.63 4.32 1oyiA16 ASP 65 HB2 -0.09 0.13 -0.38 -0.04 2.71 2.32 1oyiA16 ASP 65 HB3 -0.07 0.08 -0.23 -0.04 2.70 2.44 1oyiA16 ILE 66 H -0.06 0.15 0.07 -0.55 8.25 7.86 1oyiA16 ILE 66 HA -0.07 -0.10 0.44 -0.75 4.18 3.69 1oyiA16 ILE 66 HB -0.04 0.02 0.12 -0.04 1.89 1.95 1oyiA16 ILE 66 HG12 -0.04 -0.00 0.03 -0.04 1.49 1.43 1oyiA16 ILE 66 HG13 -0.07 -0.04 -0.14 -0.04 1.21 0.92 1oyiA16 ILE 66 HG23 -0.02 -0.00 -0.11 -0.04 0.93 0.75 1oyiA16 ILE 66 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.80 1oyiA16 PRO 67 HA -0.04 0.03 0.42 -0.51 4.44 4.34 1oyiA16 PRO 67 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.19 1oyiA16 PRO 67 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 1oyiA16 PRO 67 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 1oyiA16 PRO 67 HG3 0.00 0.02 0.06 -0.04 2.03 2.08 1oyiA16 PRO 67 HD2 -0.00 0.11 0.17 -0.04 3.68 3.92 1oyiA16 PRO 67 HD3 -0.00 0.12 0.26 -0.04 3.65 3.99 1oyiA16 PRO 68 HA -0.23 0.16 0.66 -0.51 4.44 4.52 1oyiA16 PRO 68 HB2 -0.24 0.01 0.06 -0.04 2.28 2.07 1oyiA16 PRO 68 HB3 -0.20 0.04 0.06 -0.04 2.02 1.88 1oyiA16 PRO 68 HG2 -0.06 -0.02 0.15 -0.04 2.03 2.06 1oyiA16 PRO 68 HG3 -0.08 0.07 0.08 -0.04 2.03 2.05 1oyiA16 PRO 68 HD2 -0.04 0.05 0.22 -0.04 3.68 3.87 1oyiA16 PRO 68 HD3 -0.06 0.10 0.21 -0.04 3.65 3.86 1oyiA16 ARG 69 H -0.32 0.20 0.32 -0.55 8.46 8.10 1oyiA16 ARG 69 HA -0.03 0.11 0.94 -0.75 4.34 4.61 1oyiA16 ARG 69 HB2 0.18 0.02 -0.31 -0.04 1.90 1.75 1oyiA16 ARG 69 HB3 0.10 -0.05 -0.17 -0.04 1.80 1.64 1oyiA16 ARG 69 HG2 -0.07 0.20 -0.20 -0.04 1.67 1.56 1oyiA16 ARG 69 HG3 -0.33 -0.13 0.07 -0.04 1.67 1.25 1oyiA16 ARG 69 HD2 0.32 0.03 -0.15 -0.04 3.22 3.38 1oyiA16 ARG 69 HD3 0.30 0.09 -0.26 -0.04 3.22 3.31 1oyiA16 TRP 70 H 0.38 0.50 0.04 -0.55 7.97 8.34 1oyiA16 TRP 70 HA 0.00 0.32 1.02 -0.75 4.62 5.20 1oyiA16 TRP 70 HB2 0.06 0.01 0.23 -0.04 3.23 3.49 1oyiA16 TRP 70 HB3 0.06 0.06 0.14 -0.04 3.23 3.45 1oyiA16 TRP 70 HD1 -0.01 0.19 0.15 -0.04 7.22 7.51 1oyiA16 TRP 70 HE1 -0.07 -0.06 -0.04 -0.04 10.20 9.99 1oyiA16 TRP 70 HE3 0.02 0.10 -0.06 -0.04 7.59 7.62 1oyiA16 TRP 70 HZ2 -0.15 -0.04 -0.06 -0.04 7.44 7.15 1oyiA16 TRP 70 HZ3 -0.01 0.03 -0.06 -0.04 7.13 7.06 1oyiA16 TRP 70 HH2 -0.07 -0.00 -0.10 -0.04 7.19 6.98 1oyiA16 PHE 71 H 0.33 0.30 -0.22 -0.55 8.34 8.20 1oyiA16 PHE 71 HA 0.11 0.21 0.82 -0.75 4.62 5.01 1oyiA16 PHE 71 HB2 0.15 -0.04 -0.25 -0.04 3.15 2.97 1oyiA16 PHE 71 HB3 0.09 -0.06 -0.02 -0.04 3.06 3.02 1oyiA16 PHE 71 HD2 0.07 -0.01 -0.50 -0.04 7.28 6.79 1oyiA16 PHE 71 HE2 0.02 0.00 -0.23 -0.04 7.38 7.13 1oyiA16 PHE 71 HZ 0.01 0.14 0.00 -0.04 7.32 7.43 1oyiA16 MET 72 H 0.11 0.26 -0.01 -0.55 8.47 8.29 1oyiA16 MET 72 HA 0.08 0.20 1.00 -0.75 4.52 5.04 1oyiA16 MET 72 HB2 0.02 -0.01 -0.09 -0.04 2.15 2.03 1oyiA16 MET 72 HB3 -0.03 0.06 0.11 -0.04 2.03 2.13 1oyiA16 MET 72 HG2 -0.02 0.07 -0.04 -0.04 2.63 2.61 1oyiA16 MET 72 HG3 0.02 -0.02 -0.02 -0.04 2.56 2.50 1oyiA16 MET 72 HE3 -0.05 0.01 -0.09 -0.04 2.10 1.93 1oyiA16 THR 73 H -0.21 0.17 -0.15 -0.55 8.28 7.54 1oyiA16 THR 73 HA -2.46 0.04 0.22 -0.75 4.39 1.43 1oyiA16 THR 73 HB -0.37 0.07 -0.03 -0.04 4.32 3.96 1oyiA16 THR 73 HG23 -0.15 -0.01 -0.28 -0.04 1.22 0.74 1oyiA16 THR 74 H 0.05 -0.07 -0.42 -0.55 8.28 7.30 1oyiA16 THR 74 HA 0.05 0.17 0.37 -0.75 4.39 4.22 1oyiA16 THR 74 HB -0.03 0.30 -0.25 -0.04 4.32 4.30 1oyiA16 THR 74 HG23 0.09 -0.05 -0.07 -0.04 1.22 1.15