============================================================================= 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 -7.399 -7.932 -4.279 -99.200 -91.000 TYR 49 0.840 4.215 1.295 -10.702 -99.200 -91.000 TRP 58 1.040 0.922 -3.529 -1.589 -99.200 -91.000 TRP6 58 1.020 -0.628 -3.874 -3.319 -99.200 -91.000 PHE 59 1.000 9.228 0.347 -2.030 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oyiA11 ARG 13 H -0.00 0.00 0.05 -0.55 8.46 7.96 1oyiA11 ARG 13 HA -0.00 -0.12 0.16 -0.75 4.34 3.63 1oyiA11 ARG 13 HB2 -0.00 0.02 0.09 -0.04 1.90 1.97 1oyiA11 ARG 13 HB3 -0.00 0.03 0.11 -0.04 1.80 1.90 1oyiA11 ARG 13 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.64 1oyiA11 ARG 13 HG3 -0.00 0.04 0.02 -0.04 1.67 1.68 1oyiA11 ARG 13 HD2 -0.00 0.00 -0.07 -0.04 3.22 3.11 1oyiA11 ARG 13 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1oyiA11 SER 14 H -0.01 -0.20 -0.03 -0.55 8.46 7.68 1oyiA11 SER 14 HA -0.01 0.18 0.42 -0.75 4.49 4.32 1oyiA11 SER 14 HB2 -0.01 0.34 0.01 -0.04 3.95 4.26 1oyiA11 SER 14 HB3 -0.01 -0.21 0.01 -0.04 3.93 3.68 1oyiA11 ASN 15 H -0.02 0.08 0.17 -0.55 8.53 8.22 1oyiA11 ASN 15 HA -0.02 0.35 1.02 -0.75 4.76 5.36 1oyiA11 ASN 15 HB2 -0.04 0.04 -0.07 -0.04 2.88 2.77 1oyiA11 ASN 15 HB3 -0.03 0.13 0.02 -0.04 2.79 2.87 1oyiA11 ASN 15 HD21 -0.04 0.04 0.00 -0.04 7.03 6.99 1oyiA11 ASN 15 HD22 -0.02 0.10 0.03 -0.04 7.74 7.80 1oyiA11 ALA 16 H -0.02 0.12 0.17 -0.55 8.40 8.12 1oyiA11 ALA 16 HA -0.04 0.14 0.35 -0.75 4.34 4.04 1oyiA11 ALA 16 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 1oyiA11 GLU 17 H -0.01 -0.14 -0.49 -0.55 8.60 7.41 1oyiA11 GLU 17 HA -0.01 0.17 0.40 -0.75 4.29 4.10 1oyiA11 GLU 17 HB2 -0.01 0.13 -0.03 -0.04 2.09 2.14 1oyiA11 GLU 17 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.90 1oyiA11 GLU 17 HG2 -0.01 -0.29 -0.38 -0.04 2.34 1.62 1oyiA11 GLU 17 HG3 -0.01 0.16 -0.20 -0.04 2.34 2.25 1oyiA11 ILE 18 H -0.02 0.11 -0.21 -0.55 8.25 7.58 1oyiA11 ILE 18 HA -0.01 0.10 0.48 -0.75 4.18 3.99 1oyiA11 ILE 18 HB -0.02 0.03 0.20 -0.04 1.89 2.06 1oyiA11 ILE 18 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.42 1oyiA11 ILE 18 HG13 -0.01 0.07 0.07 -0.04 1.21 1.29 1oyiA11 ILE 18 HG23 -0.02 -0.00 -0.01 -0.04 0.93 0.85 1oyiA11 ILE 18 HD13 -0.01 0.00 -0.00 -0.04 0.88 0.83 1oyiA11 VAL 19 H -0.03 0.70 -0.19 -0.55 8.24 8.17 1oyiA11 VAL 19 HA -0.04 0.05 0.44 -0.75 4.13 3.83 1oyiA11 VAL 19 HB -0.05 0.09 0.05 -0.04 2.12 2.17 1oyiA11 VAL 19 HG13 -0.11 0.00 -0.07 -0.04 0.97 0.75 1oyiA11 VAL 19 HG23 -0.06 -0.08 -0.32 -0.04 0.95 0.44 1oyiA11 CYS 20 H -0.02 0.51 -0.16 -0.55 8.50 8.29 1oyiA11 CYS 20 HA 0.00 0.09 0.46 -0.75 4.58 4.38 1oyiA11 CYS 20 HB2 -0.00 0.09 0.20 -0.04 2.97 3.22 1oyiA11 CYS 20 HB3 0.00 0.01 -0.02 -0.04 2.97 2.92 1oyiA11 GLU 21 H -0.01 0.33 -0.31 -0.55 8.60 8.06 1oyiA11 GLU 21 HA -0.01 0.08 0.44 -0.75 4.29 4.05 1oyiA11 GLU 21 HB2 -0.01 0.16 0.14 -0.04 2.09 2.35 1oyiA11 GLU 21 HB3 -0.01 0.03 0.11 -0.04 1.99 2.08 1oyiA11 GLU 21 HG2 -0.01 -0.00 0.08 -0.04 2.34 2.36 1oyiA11 GLU 21 HG3 -0.01 -0.03 0.00 -0.04 2.34 2.26 1oyiA11 ALA 22 H -0.01 0.58 -0.18 -0.55 8.40 8.24 1oyiA11 ALA 22 HA -0.01 0.07 0.46 -0.75 4.34 4.11 1oyiA11 ALA 22 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 1oyiA11 ILE 23 H -0.01 0.61 -0.04 -0.55 8.25 8.26 1oyiA11 ILE 23 HA 0.01 -0.02 0.21 -0.75 4.18 3.63 1oyiA11 ILE 23 HB 0.02 0.10 0.11 -0.04 1.89 2.08 1oyiA11 ILE 23 HG12 0.07 -0.08 -0.08 -0.04 1.49 1.36 1oyiA11 ILE 23 HG13 0.12 -0.01 -0.15 -0.04 1.21 1.13 1oyiA11 ILE 23 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.85 1oyiA11 ILE 23 HD13 0.06 -0.04 -0.42 -0.04 0.88 0.44 1oyiA11 LYS 24 H -0.01 0.36 -0.62 -0.55 8.42 7.59 1oyiA11 LYS 24 HA -0.03 0.01 0.40 -0.75 4.32 3.94 1oyiA11 LYS 24 HB2 -0.01 0.10 0.13 -0.04 1.87 2.04 1oyiA11 LYS 24 HB3 -0.01 0.03 0.13 -0.04 1.79 1.89 1oyiA11 LYS 24 HG2 -0.02 -0.01 -0.13 -0.04 1.46 1.25 1oyiA11 LYS 24 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.38 1oyiA11 LYS 24 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.63 1oyiA11 LYS 24 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 1oyiA11 LYS 24 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1oyiA11 LYS 24 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1oyiA11 THR 25 H -0.02 0.54 -0.12 -0.55 8.28 8.14 1oyiA11 THR 25 HA -0.02 -0.04 0.36 -0.75 4.39 3.94 1oyiA11 THR 25 HB -0.01 0.06 0.30 -0.04 4.32 4.63 1oyiA11 THR 25 HG23 -0.01 -0.04 -0.08 -0.04 1.22 1.04 1oyiA11 ILE 26 H -0.03 0.39 -0.73 -0.55 8.25 7.32 1oyiA11 ILE 26 HA -0.03 -0.02 0.39 -0.75 4.18 3.77 1oyiA11 ILE 26 HB -0.06 0.29 0.12 -0.04 1.89 2.20 1oyiA11 ILE 26 HG12 -0.01 -0.08 -0.09 -0.04 1.49 1.27 1oyiA11 ILE 26 HG13 -0.01 0.17 -0.13 -0.04 1.21 1.19 1oyiA11 ILE 26 HG23 -0.08 -0.04 -0.15 -0.04 0.93 0.62 1oyiA11 ILE 26 HD13 0.01 -0.05 -0.33 -0.04 0.88 0.47 1oyiA11 GLY 27 H -0.14 0.16 -0.01 -0.55 8.43 7.91 1oyiA11 GLY 27 HA2 -0.11 0.12 0.37 -0.51 4.01 3.88 1oyiA11 GLY 27 HA3 -0.09 0.17 0.83 -0.51 4.01 4.40 1oyiA11 ILE 28 H -0.13 0.08 0.07 -0.55 8.25 7.71 1oyiA11 ILE 28 HA -0.52 0.25 0.97 -0.75 4.18 4.13 1oyiA11 ILE 28 HB -0.04 0.03 0.08 -0.04 1.89 1.93 1oyiA11 ILE 28 HG12 -0.01 0.02 -0.03 -0.04 1.49 1.43 1oyiA11 ILE 28 HG13 -0.03 -0.05 -0.09 -0.04 1.21 0.99 1oyiA11 ILE 28 HG23 -0.07 0.03 -0.10 -0.04 0.93 0.75 1oyiA11 ILE 28 HD13 0.07 0.00 -0.22 -0.04 0.88 0.69 1oyiA11 GLU 29 H -0.10 0.01 0.07 -0.55 8.60 8.03 1oyiA11 GLU 29 HA 0.06 0.09 0.38 -0.75 4.29 4.07 1oyiA11 GLU 29 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.13 1oyiA11 GLU 29 HB3 -0.01 0.05 0.03 -0.04 1.99 2.02 1oyiA11 GLU 29 HG2 0.03 0.04 0.02 -0.04 2.34 2.39 1oyiA11 GLU 29 HG3 0.06 -0.03 0.17 -0.04 2.34 2.50 1oyiA11 GLY 30 H -0.34 -0.11 -0.92 -0.55 8.43 6.52 1oyiA11 GLY 30 HA2 -0.07 0.04 0.23 -0.51 4.01 3.70 1oyiA11 GLY 30 HA3 0.43 0.02 0.17 -0.51 4.01 4.11 1oyiA11 ALA 31 H 0.34 0.53 0.22 -0.55 8.40 8.94 1oyiA11 ALA 31 HA 0.11 0.14 0.86 -0.75 4.34 4.69 1oyiA11 ALA 31 HB3 0.07 -0.02 0.05 -0.04 1.41 1.47 1oyiA11 THR 32 H 0.13 0.21 0.07 -0.55 8.28 8.14 1oyiA11 THR 32 HA 0.24 0.10 0.73 -0.75 4.39 4.70 1oyiA11 THR 32 HB 0.11 0.12 0.02 -0.04 4.32 4.53 1oyiA11 THR 32 HG23 0.06 -0.10 -0.09 -0.04 1.22 1.05 1oyiA11 ALA 33 H 0.12 0.30 0.19 -0.55 8.40 8.46 1oyiA11 ALA 33 HA 0.09 0.08 0.37 -0.75 4.34 4.12 1oyiA11 ALA 33 HB3 0.07 0.04 0.15 -0.04 1.41 1.63 1oyiA11 ALA 34 H 0.04 0.15 0.01 -0.55 8.40 8.05 1oyiA11 ALA 34 HA 0.02 0.05 0.25 -0.75 4.34 3.91 1oyiA11 ALA 34 HB3 0.02 0.02 0.03 -0.04 1.41 1.45 1oyiA11 GLN 35 H 0.04 -0.02 -0.48 -0.55 8.47 7.47 1oyiA11 GLN 35 HA 0.02 0.06 0.26 -0.75 4.36 3.95 1oyiA11 GLN 35 HB2 0.06 -0.01 0.04 -0.04 2.15 2.20 1oyiA11 GLN 35 HB3 0.03 0.03 0.09 -0.04 2.02 2.14 1oyiA11 GLN 35 HG2 0.03 0.01 0.03 -0.04 2.40 2.43 1oyiA11 GLN 35 HG3 0.05 -0.05 0.04 -0.04 2.39 2.40 1oyiA11 GLN 35 HE21 0.02 -0.07 -0.04 -0.04 6.97 6.84 1oyiA11 GLN 35 HE22 0.02 0.08 -0.02 -0.04 7.69 7.73 1oyiA11 LEU 36 H 0.01 0.42 0.01 -0.55 8.37 8.26 1oyiA11 LEU 36 HA -0.04 0.00 0.40 -0.75 4.35 3.96 1oyiA11 LEU 36 HB2 -0.08 0.20 0.14 -0.04 1.64 1.86 1oyiA11 LEU 36 HB3 -0.10 -0.09 -0.03 -0.04 1.64 1.37 1oyiA11 LEU 36 HG -0.09 -0.04 0.04 -0.04 1.64 1.51 1oyiA11 LEU 36 HD13 -0.08 0.04 0.03 -0.04 0.93 0.88 1oyiA11 LEU 36 HD23 -0.26 -0.01 -0.03 -0.04 0.89 0.55 1oyiA11 THR 37 H -0.01 0.74 -0.16 -0.55 8.28 8.30 1oyiA11 THR 37 HA -0.02 -0.25 0.30 -0.75 4.39 3.66 1oyiA11 THR 37 HB 0.00 0.17 -0.05 -0.04 4.32 4.40 1oyiA11 THR 37 HG23 -0.00 -0.06 -0.01 -0.04 1.22 1.11 1oyiA11 ARG 38 H -0.00 0.85 -0.61 -0.55 8.46 8.14 1oyiA11 ARG 38 HA -0.00 0.01 0.67 -0.75 4.34 4.27 1oyiA11 ARG 38 HB2 0.00 0.19 0.12 -0.04 1.90 2.17 1oyiA11 ARG 38 HB3 -0.00 -0.05 -0.06 -0.04 1.80 1.65 1oyiA11 ARG 38 HG2 0.00 -0.03 -0.04 -0.04 1.67 1.56 1oyiA11 ARG 38 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 1oyiA11 ARG 38 HD2 0.01 -0.00 -0.12 -0.04 3.22 3.06 1oyiA11 ARG 38 HD3 0.01 -0.05 -0.12 -0.04 3.22 3.02 1oyiA11 GLN 39 H -0.01 0.34 0.22 -0.55 8.47 8.47 1oyiA11 GLN 39 HA -0.01 0.02 0.34 -0.75 4.36 3.95 1oyiA11 GLN 39 HB2 -0.03 -0.02 0.21 -0.04 2.15 2.27 1oyiA11 GLN 39 HB3 -0.03 -0.07 -0.02 -0.04 2.02 1.86 1oyiA11 GLN 39 HG2 -0.02 -0.06 -0.03 -0.04 2.40 2.25 1oyiA11 GLN 39 HG3 -0.02 0.00 0.03 -0.04 2.39 2.37 1oyiA11 GLN 39 HE21 -0.00 -0.01 -0.09 -0.04 6.97 6.83 1oyiA11 GLN 39 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1oyiA11 LEU 40 H -0.02 0.22 -0.69 -0.55 8.37 7.33 1oyiA11 LEU 40 HA -0.02 0.19 0.80 -0.75 4.35 4.57 1oyiA11 LEU 40 HB2 -0.02 -0.13 0.11 -0.04 1.64 1.56 1oyiA11 LEU 40 HB3 -0.03 0.02 -0.03 -0.04 1.64 1.56 1oyiA11 LEU 40 HG -0.02 0.19 -0.04 -0.04 1.64 1.72 1oyiA11 LEU 40 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.79 1oyiA11 LEU 40 HD23 -0.05 -0.06 -0.25 -0.04 0.89 0.48 1oyiA11 ASN 41 H -0.01 -0.22 0.13 -0.55 8.53 7.88 1oyiA11 ASN 41 HA -0.01 0.25 0.51 -0.75 4.76 4.76 1oyiA11 ASN 41 HB2 -0.01 -0.09 -0.26 -0.04 2.88 2.48 1oyiA11 ASN 41 HB3 -0.00 -0.04 0.11 -0.04 2.79 2.81 1oyiA11 ASN 41 HD21 -0.01 0.95 0.67 -0.04 7.03 8.60 1oyiA11 ASN 41 HD22 -0.00 -0.09 0.11 -0.04 7.74 7.72 1oyiA11 MET 42 H -0.01 0.25 0.27 -0.55 8.47 8.43 1oyiA11 MET 42 HA -0.01 0.02 0.43 -0.75 4.52 4.21 1oyiA11 MET 42 HB2 -0.00 0.09 -0.42 -0.04 2.15 1.77 1oyiA11 MET 42 HB3 -0.00 0.03 0.47 -0.04 2.03 2.49 1oyiA11 MET 42 HG2 0.00 -0.12 0.09 -0.04 2.63 2.56 1oyiA11 MET 42 HG3 0.00 0.04 0.02 -0.04 2.56 2.58 1oyiA11 MET 42 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 1oyiA11 GLU 43 H -0.01 0.06 0.01 -0.55 8.60 8.11 1oyiA11 GLU 43 HA -0.00 0.37 1.00 -0.75 4.29 4.90 1oyiA11 GLU 43 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 1oyiA11 GLU 43 HB3 -0.01 -0.27 0.24 -0.04 1.99 1.91 1oyiA11 GLU 43 HG2 -0.00 0.18 -0.08 -0.04 2.34 2.40 1oyiA11 GLU 43 HG3 -0.01 0.09 -0.12 -0.04 2.34 2.26 1oyiA11 LYS 44 H -0.00 0.42 -0.17 -0.55 8.42 8.12 1oyiA11 LYS 44 HA -0.01 0.03 0.27 -0.75 4.32 3.85 1oyiA11 LYS 44 HB2 0.01 0.07 0.07 -0.04 1.87 1.97 1oyiA11 LYS 44 HB3 0.01 0.06 0.04 -0.04 1.79 1.86 1oyiA11 LYS 44 HG2 0.01 -0.06 0.02 -0.04 1.46 1.40 1oyiA11 LYS 44 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1oyiA11 LYS 44 HD2 0.02 0.03 -0.03 -0.04 1.69 1.68 1oyiA11 LYS 44 HD3 0.04 0.00 -0.10 -0.04 1.68 1.58 1oyiA11 LYS 44 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1oyiA11 LYS 44 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 1oyiA11 ARG 45 H 0.01 0.05 -0.72 -0.55 8.46 7.24 1oyiA11 ARG 45 HA 0.04 0.12 0.42 -0.75 4.34 4.16 1oyiA11 ARG 45 HB2 0.01 -0.02 0.06 -0.04 1.90 1.91 1oyiA11 ARG 45 HB3 0.01 0.05 -0.05 -0.04 1.80 1.78 1oyiA11 ARG 45 HG2 0.03 0.01 0.05 -0.04 1.67 1.72 1oyiA11 ARG 45 HG3 0.02 0.01 0.01 -0.04 1.67 1.67 1oyiA11 ARG 45 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 1oyiA11 ARG 45 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 1oyiA11 GLU 46 H -0.01 0.29 0.08 -0.55 8.60 8.42 1oyiA11 GLU 46 HA -0.00 0.12 0.58 -0.75 4.29 4.24 1oyiA11 GLU 46 HB2 -0.02 0.02 0.07 -0.04 2.09 2.12 1oyiA11 GLU 46 HB3 -0.01 0.01 0.12 -0.04 1.99 2.07 1oyiA11 GLU 46 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.30 1oyiA11 GLU 46 HG3 -0.03 0.05 0.10 -0.04 2.34 2.43 1oyiA11 VAL 47 H -0.03 0.69 -0.09 -0.55 8.24 8.26 1oyiA11 VAL 47 HA -0.12 0.07 0.39 -0.75 4.13 3.72 1oyiA11 VAL 47 HB -0.05 -0.06 -0.19 -0.04 2.12 1.78 1oyiA11 VAL 47 HG13 -0.06 0.06 -0.16 -0.04 0.97 0.77 1oyiA11 VAL 47 HG23 -0.11 0.02 -0.12 -0.04 0.95 0.69 1oyiA11 ASN 48 H -0.03 0.33 -0.53 -0.55 8.53 7.76 1oyiA11 ASN 48 HA -0.24 0.08 0.55 -0.75 4.76 4.39 1oyiA11 ASN 48 HB2 0.07 0.11 0.31 -0.04 2.88 3.32 1oyiA11 ASN 48 HB3 0.26 -0.04 -0.01 -0.04 2.79 2.96 1oyiA11 ASN 48 HD21 0.13 -0.01 -0.02 -0.04 7.03 7.09 1oyiA11 ASN 48 HD22 0.07 -0.04 -0.04 -0.04 7.74 7.68 1oyiA11 LYS 49 H 0.07 0.58 0.05 -0.55 8.42 8.57 1oyiA11 LYS 49 HA 0.31 0.04 0.42 -0.75 4.32 4.33 1oyiA11 LYS 49 HB2 0.07 0.17 0.22 -0.04 1.87 2.30 1oyiA11 LYS 49 HB3 0.04 0.00 0.07 -0.04 1.79 1.86 1oyiA11 LYS 49 HG2 0.05 -0.04 0.07 -0.04 1.46 1.51 1oyiA11 LYS 49 HG3 0.07 -0.00 0.09 -0.04 1.46 1.58 1oyiA11 LYS 49 HD2 0.03 0.02 0.03 -0.04 1.69 1.72 1oyiA11 LYS 49 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1oyiA11 LYS 49 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 1oyiA11 LYS 49 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1oyiA11 ALA 50 H -0.05 0.37 -0.54 -0.55 8.40 7.64 1oyiA11 ALA 50 HA -0.05 0.01 0.47 -0.75 4.34 4.02 1oyiA11 ALA 50 HB3 -0.12 -0.01 0.06 -0.04 1.41 1.30 1oyiA11 LEU 51 H -0.28 0.49 -0.20 -0.55 8.37 7.83 1oyiA11 LEU 51 HA -0.83 -0.01 0.35 -0.75 4.35 3.11 1oyiA11 LEU 51 HB2 -0.45 0.18 0.33 -0.04 1.64 1.66 1oyiA11 LEU 51 HB3 -0.57 -0.03 0.00 -0.04 1.64 1.00 1oyiA11 LEU 51 HG -2.60 -0.02 0.04 -0.04 1.64 -0.99 1oyiA11 LEU 51 HD13 -0.58 -0.07 0.04 -0.04 0.93 0.28 1oyiA11 LEU 51 HD23 -0.06 -0.04 -0.02 -0.04 0.89 0.73 1oyiA11 TYR 52 H -0.14 0.74 -0.21 -0.55 8.29 8.13 1oyiA11 TYR 52 HA 0.13 0.03 0.39 -0.75 4.56 4.37 1oyiA11 TYR 52 HB2 0.01 0.04 0.18 -0.04 3.06 3.24 1oyiA11 TYR 52 HB3 0.04 -0.02 0.01 -0.04 2.98 2.97 1oyiA11 TYR 52 HD2 0.06 -0.06 -0.27 -0.04 7.15 6.83 1oyiA11 TYR 52 HE2 0.05 -0.03 -0.06 -0.04 6.85 6.78 1oyiA11 ASP 53 H 0.15 0.56 0.01 -0.55 8.40 8.57 1oyiA11 ASP 53 HA 0.08 0.00 0.34 -0.75 4.63 4.29 1oyiA11 ASP 53 HB2 0.04 0.32 0.27 -0.04 2.71 3.31 1oyiA11 ASP 53 HB3 0.02 -0.04 0.05 -0.04 2.70 2.69 1oyiA11 LEU 54 H -0.02 0.74 -0.26 -0.55 8.37 8.28 1oyiA11 LEU 54 HA 0.03 -0.07 0.39 -0.75 4.35 3.95 1oyiA11 LEU 54 HB2 -0.17 0.20 0.12 -0.04 1.64 1.75 1oyiA11 LEU 54 HB3 -0.01 -0.07 -0.02 -0.04 1.64 1.51 1oyiA11 LEU 54 HG -0.10 0.09 0.01 -0.04 1.64 1.59 1oyiA11 LEU 54 HD13 -0.14 -0.02 -0.11 -0.04 0.93 0.62 1oyiA11 LEU 54 HD23 -0.01 -0.04 0.02 -0.04 0.89 0.82 1oyiA11 GLN 55 H 0.15 0.54 -0.19 -0.55 8.47 8.42 1oyiA11 GLN 55 HA 0.24 0.03 0.53 -0.75 4.36 4.40 1oyiA11 GLN 55 HB2 0.51 0.01 0.15 -0.04 2.15 2.77 1oyiA11 GLN 55 HB3 0.27 0.07 0.30 -0.04 2.02 2.61 1oyiA11 GLN 55 HG2 0.11 0.02 -0.24 -0.04 2.40 2.25 1oyiA11 GLN 55 HG3 0.12 -0.03 0.02 -0.04 2.39 2.46 1oyiA11 GLN 55 HE21 0.07 0.03 -0.09 -0.04 6.97 6.94 1oyiA11 GLN 55 HE22 0.09 -0.04 -0.03 -0.04 7.69 7.66 1oyiA11 ARG 56 H 0.13 0.62 0.10 -0.55 8.46 8.76 1oyiA11 ARG 56 HA 0.07 -0.00 0.33 -0.75 4.34 3.98 1oyiA11 ARG 56 HB2 0.07 0.03 0.09 -0.04 1.90 2.05 1oyiA11 ARG 56 HB3 0.05 -0.03 0.03 -0.04 1.80 1.81 1oyiA11 ARG 56 HG2 0.04 -0.05 -0.01 -0.04 1.67 1.60 1oyiA11 ARG 56 HG3 0.05 -0.00 0.04 -0.04 1.67 1.71 1oyiA11 ARG 56 HD2 0.14 -0.05 0.01 -0.04 3.22 3.28 1oyiA11 ARG 56 HD3 0.15 0.06 -0.23 -0.04 3.22 3.17 1oyiA11 SER 57 H 0.08 0.26 -0.76 -0.55 8.46 7.49 1oyiA11 SER 57 HA 0.05 0.09 0.70 -0.75 4.49 4.58 1oyiA11 SER 57 HB2 0.05 -0.08 0.01 -0.04 3.95 3.89 1oyiA11 SER 57 HB3 0.04 -0.08 0.05 -0.04 3.93 3.90 1oyiA11 ALA 58 H 0.11 0.46 0.21 -0.55 8.40 8.64 1oyiA11 ALA 58 HA 0.15 0.08 0.47 -0.75 4.34 4.30 1oyiA11 ALA 58 HB3 0.13 -0.02 0.04 -0.04 1.41 1.52 1oyiA11 MET 59 H 0.11 0.25 0.09 -0.55 8.47 8.37 1oyiA11 MET 59 HA 0.08 0.08 0.37 -0.75 4.52 4.29 1oyiA11 MET 59 HB2 0.06 -0.05 0.08 -0.04 2.15 2.20 1oyiA11 MET 59 HB3 0.04 -0.04 0.07 -0.04 2.03 2.06 1oyiA11 MET 59 HG2 0.06 0.07 -0.08 -0.04 2.63 2.64 1oyiA11 MET 59 HG3 0.04 -0.04 0.06 -0.04 2.56 2.59 1oyiA11 MET 59 HE3 0.01 -0.03 -0.05 -0.04 2.10 2.00 1oyiA11 VAL 60 H 0.22 0.19 -0.25 -0.55 8.24 7.85 1oyiA11 VAL 60 HA 0.22 0.17 0.87 -0.75 4.13 4.63 1oyiA11 VAL 60 HB 0.32 0.13 0.13 -0.04 2.12 2.66 1oyiA11 VAL 60 HG13 0.09 0.06 -0.34 -0.04 0.97 0.73 1oyiA11 VAL 60 HG23 0.40 -0.03 -0.18 -0.04 0.95 1.10 1oyiA11 TYR 61 H 0.39 0.76 0.22 -0.55 8.29 9.12 1oyiA11 TYR 61 HA 0.08 0.28 0.91 -0.75 4.56 5.07 1oyiA11 TYR 61 HB2 0.13 -0.14 -0.18 -0.04 3.06 2.82 1oyiA11 TYR 61 HB3 0.06 0.06 0.07 -0.04 2.98 3.13 1oyiA11 TYR 61 HD2 0.06 0.17 -0.34 -0.04 7.15 6.99 1oyiA11 TYR 61 HE2 0.03 0.09 0.01 -0.04 6.85 6.94 1oyiA11 SER 62 H 0.00 0.32 0.21 -0.55 8.46 8.44 1oyiA11 SER 62 HA -0.21 0.25 1.13 -0.75 4.49 4.91 1oyiA11 SER 62 HB2 -0.45 0.06 -0.08 -0.04 3.95 3.44 1oyiA11 SER 62 HB3 -0.26 0.04 0.07 -0.04 3.93 3.74 1oyiA11 SER 63 H -0.34 0.36 0.24 -0.55 8.46 8.17 1oyiA11 SER 63 HA -0.26 0.17 0.57 -0.75 4.49 4.22 1oyiA11 SER 63 HB2 -1.09 -0.02 -0.01 -0.04 3.95 2.80 1oyiA11 SER 63 HB3 -0.41 0.07 0.08 -0.04 3.93 3.64 1oyiA11 ASP 64 H -0.23 -0.00 -0.16 -0.55 8.40 7.46 1oyiA11 ASP 64 HA -0.16 -0.02 0.26 -0.75 4.63 3.96 1oyiA11 ASP 64 HB2 -0.11 0.01 -0.24 -0.04 2.71 2.33 1oyiA11 ASP 64 HB3 -0.09 0.14 0.03 -0.04 2.70 2.74 1oyiA11 ASP 65 H -0.17 0.03 -0.66 -0.55 8.40 7.05 1oyiA11 ASP 65 HA -0.08 0.12 0.61 -0.75 4.63 4.52 1oyiA11 ASP 65 HB2 -0.10 0.26 -0.21 -0.04 2.71 2.62 1oyiA11 ASP 65 HB3 -0.09 0.07 -0.18 -0.04 2.70 2.45 1oyiA11 ILE 66 H -0.05 0.16 0.07 -0.55 8.25 7.88 1oyiA11 ILE 66 HA -0.06 -0.07 0.49 -0.75 4.18 3.79 1oyiA11 ILE 66 HB -0.04 -0.01 0.02 -0.04 1.89 1.83 1oyiA11 ILE 66 HG12 -0.01 0.01 -0.05 -0.04 1.49 1.40 1oyiA11 ILE 66 HG13 -0.02 0.11 -0.14 -0.04 1.21 1.12 1oyiA11 ILE 66 HG23 -0.03 0.02 0.07 -0.04 0.93 0.95 1oyiA11 ILE 66 HD13 -0.02 -0.01 0.05 -0.04 0.88 0.86 1oyiA11 PRO 67 HA -0.03 0.04 0.41 -0.51 4.44 4.36 1oyiA11 PRO 67 HB2 0.01 -0.00 -0.09 -0.04 2.28 2.16 1oyiA11 PRO 67 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1oyiA11 PRO 67 HG2 0.04 0.02 0.01 -0.04 2.03 2.06 1oyiA11 PRO 67 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1oyiA11 PRO 67 HD2 0.00 0.10 0.16 -0.04 3.68 3.91 1oyiA11 PRO 67 HD3 0.01 0.12 0.26 -0.04 3.65 3.99 1oyiA11 PRO 68 HA -0.14 0.20 0.66 -0.51 4.44 4.65 1oyiA11 PRO 68 HB2 -0.08 -0.01 0.09 -0.04 2.28 2.24 1oyiA11 PRO 68 HB3 -0.10 0.05 0.04 -0.04 2.02 1.97 1oyiA11 PRO 68 HG2 -0.02 -0.02 0.15 -0.04 2.03 2.10 1oyiA11 PRO 68 HG3 -0.04 0.06 0.06 -0.04 2.03 2.08 1oyiA11 PRO 68 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 1oyiA11 PRO 68 HD3 -0.03 0.09 0.20 -0.04 3.65 3.86 1oyiA11 ARG 69 H -0.19 0.25 0.32 -0.55 8.46 8.29 1oyiA11 ARG 69 HA 0.14 0.09 0.78 -0.75 4.34 4.60 1oyiA11 ARG 69 HB2 0.24 -0.11 -0.54 -0.04 1.90 1.44 1oyiA11 ARG 69 HB3 0.10 -0.03 -0.30 -0.04 1.80 1.53 1oyiA11 ARG 69 HG2 -0.20 -0.10 -0.37 -0.04 1.67 0.95 1oyiA11 ARG 69 HG3 0.38 0.02 -0.31 -0.04 1.67 1.71 1oyiA11 ARG 69 HD2 0.01 -0.14 -0.32 -0.04 3.22 2.74 1oyiA11 ARG 69 HD3 -0.21 0.20 -0.05 -0.04 3.22 3.11 1oyiA11 TRP 70 H 0.52 0.47 0.07 -0.55 7.97 8.48 1oyiA11 TRP 70 HA 0.06 0.25 1.15 -0.75 4.62 5.33 1oyiA11 TRP 70 HB2 0.07 -0.02 0.19 -0.04 3.23 3.44 1oyiA11 TRP 70 HB3 0.08 0.12 0.14 -0.04 3.23 3.53 1oyiA11 TRP 70 HD1 0.01 0.05 0.09 -0.04 7.22 7.33 1oyiA11 TRP 70 HE1 -0.04 -0.06 -0.07 -0.04 10.20 9.98 1oyiA11 TRP 70 HE3 0.03 0.06 -0.09 -0.04 7.59 7.55 1oyiA11 TRP 70 HZ2 -0.13 -0.04 -0.05 -0.04 7.44 7.17 1oyiA11 TRP 70 HZ3 -0.01 0.05 -0.03 -0.04 7.13 7.10 1oyiA11 TRP 70 HH2 -0.10 -0.01 -0.16 -0.04 7.19 6.87 1oyiA11 PHE 71 H 0.36 0.32 -0.14 -0.55 8.34 8.32 1oyiA11 PHE 71 HA 0.11 0.19 0.85 -0.75 4.62 5.02 1oyiA11 PHE 71 HB2 0.09 -0.06 -0.29 -0.04 3.15 2.84 1oyiA11 PHE 71 HB3 0.06 0.02 -0.10 -0.04 3.06 3.00 1oyiA11 PHE 71 HD2 0.06 0.02 -0.39 -0.04 7.28 6.93 1oyiA11 PHE 71 HE2 0.03 -0.01 -0.19 -0.04 7.38 7.17 1oyiA11 PHE 71 HZ 0.02 0.10 0.01 -0.04 7.32 7.41 1oyiA11 MET 72 H 0.06 0.28 -0.01 -0.55 8.47 8.25 1oyiA11 MET 72 HA 0.07 0.16 1.02 -0.75 4.52 5.01 1oyiA11 MET 72 HB2 -0.01 0.00 -0.08 -0.04 2.15 2.02 1oyiA11 MET 72 HB3 -0.05 0.06 0.17 -0.04 2.03 2.16 1oyiA11 MET 72 HG2 -0.06 0.02 -0.11 -0.04 2.63 2.44 1oyiA11 MET 72 HG3 -0.02 0.07 0.02 -0.04 2.56 2.58 1oyiA11 MET 72 HE3 -0.05 0.01 0.02 -0.04 2.10 2.04 1oyiA11 THR 73 H -0.20 0.13 -0.09 -0.55 8.28 7.57 1oyiA11 THR 73 HA -1.94 -0.01 0.29 -0.75 4.39 1.99 1oyiA11 THR 73 HB -0.56 0.07 0.01 -0.04 4.32 3.80 1oyiA11 THR 73 HG23 -0.15 0.02 -0.21 -0.04 1.22 0.84 1oyiA11 THR 74 H 0.13 0.12 -0.14 -0.55 8.28 7.85 1oyiA11 THR 74 HA 0.04 0.30 0.67 -0.75 4.39 4.64 1oyiA11 THR 74 HB 0.20 0.04 -0.01 -0.04 4.32 4.51 1oyiA11 THR 74 HG23 0.16 0.02 -0.26 -0.04 1.22 1.10