============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 30 1.000 -2.419 -4.815 -2.559 -99.200 -91.000 TYR 37 0.840 0.618 -17.777 -6.081 -99.200 -91.000 TYR 52 0.840 8.363 -3.479 -3.598 -99.200 -91.000 HIS 58 0.900 -2.552 -7.461 -8.897 -99.200 -91.000 PHE 67 1.000 -5.715 2.032 -0.694 -99.200 -91.000 HIS 103 0.900 5.508 -5.021 8.655 -99.200 -91.000 TYR 109 0.840 -4.085 -0.161 3.506 -99.200 -91.000 TRP 112 1.040 -4.916 5.314 7.955 -99.200 -91.000 TRP6 112 1.020 -3.860 6.637 9.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y6dA13 MET 1 H 0.08 0.00 0.03 -0.55 8.47 8.03 1y6dA13 MET 1 HA 0.12 -0.03 0.16 -0.75 4.52 4.01 1y6dA13 MET 1 HB2 0.08 0.05 -0.00 -0.04 2.15 2.23 1y6dA13 MET 1 HB3 0.04 -0.05 -0.04 -0.04 2.03 1.93 1y6dA13 MET 1 HG2 0.01 -0.12 -0.63 -0.04 2.63 1.86 1y6dA13 MET 1 HG3 0.16 0.05 -0.13 -0.04 2.56 2.59 1y6dA13 MET 1 HE3 0.02 -0.02 -0.07 -0.04 2.10 1.99 1y6dA13 ASN 2 H 0.12 0.22 0.01 -0.55 8.53 8.35 1y6dA13 ASN 2 HA -0.14 0.04 0.89 -0.75 4.76 4.79 1y6dA13 ASN 2 HB2 0.04 0.02 0.19 -0.04 2.88 3.10 1y6dA13 ASN 2 HB3 -0.29 0.02 0.09 -0.04 2.79 2.57 1y6dA13 ASN 2 HD21 0.30 -0.02 0.08 -0.04 7.03 7.36 1y6dA13 ASN 2 HD22 0.40 0.06 -0.07 -0.04 7.74 8.09 1y6dA13 THR 3 H -0.30 0.10 0.02 -0.55 8.28 7.54 1y6dA13 THR 3 HA -0.77 0.35 0.87 -0.75 4.39 4.09 1y6dA13 THR 3 HB -0.11 0.07 -0.14 -0.04 4.32 4.10 1y6dA13 THR 3 HG23 -0.14 0.02 -0.12 -0.04 1.22 0.93 1y6dA13 ASP 4 H -0.30 0.24 0.07 -0.55 8.40 7.87 1y6dA13 ASP 4 HA -0.32 0.02 0.42 -0.75 4.63 4.00 1y6dA13 ASP 4 HB2 -0.05 0.03 0.26 -0.04 2.71 2.92 1y6dA13 ASP 4 HB3 -0.01 0.07 0.11 -0.04 2.70 2.83 1y6dA13 VAL 5 H -0.25 0.01 0.17 -0.55 8.24 7.62 1y6dA13 VAL 5 HA -0.08 0.17 0.39 -0.75 4.13 3.85 1y6dA13 VAL 5 HB -0.08 0.30 0.12 -0.04 2.12 2.42 1y6dA13 VAL 5 HG13 -0.13 -0.04 -0.18 -0.04 0.97 0.58 1y6dA13 VAL 5 HG23 -0.05 0.02 -0.00 -0.04 0.95 0.87 1y6dA13 LEU 6 H -0.21 0.20 0.18 -0.55 8.37 7.99 1y6dA13 LEU 6 HA -0.08 0.27 0.87 -0.75 4.35 4.66 1y6dA13 LEU 6 HB2 -0.06 0.09 0.04 -0.04 1.64 1.67 1y6dA13 LEU 6 HB3 -0.08 -0.02 -0.03 -0.04 1.64 1.47 1y6dA13 LEU 6 HG -0.09 0.20 0.02 -0.04 1.64 1.73 1y6dA13 LEU 6 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 1y6dA13 LEU 6 HD23 -0.24 -0.01 0.19 -0.04 0.89 0.79 1y6dA13 ASN 7 H -0.41 0.31 0.27 -0.55 8.53 8.15 1y6dA13 ASN 7 HA -0.16 0.41 0.60 -0.75 4.76 4.86 1y6dA13 ASN 7 HB2 -0.54 -0.15 0.07 -0.04 2.88 2.23 1y6dA13 ASN 7 HB3 -1.17 0.07 -0.04 -0.04 2.79 1.62 1y6dA13 ASN 7 HD21 -0.36 -0.03 -0.03 -0.04 7.03 6.57 1y6dA13 ASN 7 HD22 -0.87 -0.01 -0.04 -0.04 7.74 6.77 1y6dA13 GLN 8 H -0.26 -0.09 -0.01 -0.55 8.47 7.56 1y6dA13 GLN 8 HA 0.08 0.43 0.82 -0.75 4.36 4.94 1y6dA13 GLN 8 HB2 0.12 0.06 0.08 -0.04 2.15 2.37 1y6dA13 GLN 8 HB3 0.33 0.15 0.04 -0.04 2.02 2.49 1y6dA13 GLN 8 HG2 0.27 0.11 -0.01 -0.04 2.40 2.73 1y6dA13 GLN 8 HG3 -0.19 -0.16 0.06 -0.04 2.39 2.06 1y6dA13 GLN 8 HE21 0.02 0.04 -0.09 -0.04 6.97 6.90 1y6dA13 GLN 8 HE22 0.09 0.09 -0.03 -0.04 7.69 7.79 1y6dA13 GLN 9 H -0.07 -0.13 -0.36 -0.55 8.47 7.37 1y6dA13 GLN 9 HA -0.00 0.29 0.42 -0.75 4.36 4.32 1y6dA13 GLN 9 HB2 -0.04 0.21 0.13 -0.04 2.15 2.41 1y6dA13 GLN 9 HB3 -0.02 0.05 0.02 -0.04 2.02 2.03 1y6dA13 GLN 9 HG2 -0.00 0.07 -0.05 -0.04 2.40 2.37 1y6dA13 GLN 9 HG3 -0.01 -0.11 -0.19 -0.04 2.39 2.04 1y6dA13 GLN 9 HE21 -0.03 0.08 -0.07 -0.04 6.97 6.90 1y6dA13 GLN 9 HE22 -0.04 -0.20 -0.27 -0.04 7.69 7.13 1y6dA13 LYS 10 H -0.05 0.02 0.03 -0.55 8.42 7.87 1y6dA13 LYS 10 HA -0.01 0.07 0.34 -0.75 4.32 3.97 1y6dA13 LYS 10 HB2 -0.04 0.05 0.32 -0.04 1.87 2.17 1y6dA13 LYS 10 HB3 -0.03 0.19 0.18 -0.04 1.79 2.10 1y6dA13 LYS 10 HG2 -0.02 0.02 0.04 -0.04 1.46 1.46 1y6dA13 LYS 10 HG3 -0.03 -0.09 -0.02 -0.04 1.46 1.29 1y6dA13 LYS 10 HD2 -0.01 -0.04 0.16 -0.04 1.69 1.76 1y6dA13 LYS 10 HD3 -0.02 0.05 0.01 -0.04 1.68 1.67 1y6dA13 LYS 10 HE2 -0.01 -0.21 -0.13 -0.04 2.99 2.60 1y6dA13 LYS 10 HE3 0.01 0.12 -0.24 -0.04 2.99 2.84 1y6dA13 ILE 11 H -0.01 0.16 -0.45 -0.55 8.25 7.39 1y6dA13 ILE 11 HA 0.05 0.10 0.97 -0.75 4.18 4.55 1y6dA13 ILE 11 HB 0.01 0.07 0.25 -0.04 1.89 2.18 1y6dA13 ILE 11 HG12 0.08 -0.08 0.03 -0.04 1.49 1.48 1y6dA13 ILE 11 HG13 0.18 -0.09 0.09 -0.04 1.21 1.35 1y6dA13 ILE 11 HG23 0.03 0.01 -0.02 -0.04 0.93 0.92 1y6dA13 ILE 11 HD13 -0.01 0.02 0.06 -0.04 0.88 0.91 1y6dA13 GLU 12 H 0.02 0.17 -0.45 -0.55 8.60 7.80 1y6dA13 GLU 12 HA 0.03 0.02 0.33 -0.75 4.29 3.92 1y6dA13 GLU 12 HB2 0.02 0.18 0.30 -0.04 2.09 2.55 1y6dA13 GLU 12 HB3 0.02 -0.06 0.10 -0.04 1.99 2.01 1y6dA13 GLU 12 HG2 0.04 0.04 0.11 -0.04 2.34 2.49 1y6dA13 GLU 12 HG3 0.03 -0.03 0.13 -0.04 2.34 2.43 1y6dA13 GLU 13 H 0.01 0.44 -0.17 -0.55 8.60 8.33 1y6dA13 GLU 13 HA 0.01 0.05 0.32 -0.75 4.29 3.91 1y6dA13 GLU 13 HB2 -0.00 -0.02 0.01 -0.04 2.09 2.03 1y6dA13 GLU 13 HB3 0.00 0.00 0.07 -0.04 1.99 2.03 1y6dA13 GLU 13 HG2 -0.01 -0.05 -0.04 -0.04 2.34 2.20 1y6dA13 GLU 13 HG3 0.00 0.01 0.16 -0.04 2.34 2.46 1y6dA13 LEU 14 H 0.01 0.35 -0.16 -0.55 8.37 8.03 1y6dA13 LEU 14 HA 0.00 0.08 0.59 -0.75 4.35 4.27 1y6dA13 LEU 14 HB2 -0.00 -0.10 0.18 -0.04 1.64 1.68 1y6dA13 LEU 14 HB3 0.01 0.19 0.24 -0.04 1.64 2.04 1y6dA13 LEU 14 HG -0.02 0.06 0.15 -0.04 1.64 1.79 1y6dA13 LEU 14 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 1y6dA13 LEU 14 HD23 -0.01 -0.03 0.09 -0.04 0.89 0.90 1y6dA13 SER 15 H 0.04 0.34 0.03 -0.55 8.46 8.32 1y6dA13 SER 15 HA 0.03 -0.13 0.66 -0.75 4.49 4.31 1y6dA13 SER 15 HB2 0.06 0.41 0.19 -0.04 3.95 4.57 1y6dA13 SER 15 HB3 0.07 -0.09 -0.20 -0.04 3.93 3.66 1y6dA13 ALA 16 H 0.03 0.32 -0.02 -0.55 8.40 8.18 1y6dA13 ALA 16 HA 0.02 0.09 0.32 -0.75 4.34 4.01 1y6dA13 ALA 16 HB3 0.01 0.11 -0.14 -0.04 1.41 1.36 1y6dA13 GLU 17 H 0.01 0.19 0.16 -0.55 8.60 8.42 1y6dA13 GLU 17 HA 0.01 0.02 0.39 -0.75 4.29 3.96 1y6dA13 GLU 17 HB2 0.01 0.05 0.04 -0.04 2.09 2.14 1y6dA13 GLU 17 HB3 0.01 -0.01 0.13 -0.04 1.99 2.08 1y6dA13 GLU 17 HG2 0.01 0.04 0.16 -0.04 2.34 2.51 1y6dA13 GLU 17 HG3 0.01 0.01 0.08 -0.04 2.34 2.40 1y6dA13 ILE 18 H 0.01 0.30 -0.36 -0.55 8.25 7.65 1y6dA13 ILE 18 HA 0.01 0.16 1.08 -0.75 4.18 4.68 1y6dA13 ILE 18 HB 0.00 -0.02 0.08 -0.04 1.89 1.91 1y6dA13 ILE 18 HG12 0.01 -0.16 0.10 -0.04 1.49 1.40 1y6dA13 ILE 18 HG13 0.01 -0.05 -0.02 -0.04 1.21 1.10 1y6dA13 ILE 18 HG23 0.00 0.04 0.23 -0.04 0.93 1.16 1y6dA13 ILE 18 HD13 -0.01 0.02 0.04 -0.04 0.88 0.89 1y6dA13 GLY 19 H 0.02 0.33 0.24 -0.55 8.43 8.48 1y6dA13 GLY 19 HA2 0.05 -0.22 0.41 -0.51 4.01 3.74 1y6dA13 GLY 19 HA3 0.06 0.08 0.39 -0.51 4.01 4.04 1y6dA13 SER 20 H 0.03 0.60 -0.64 -0.55 8.46 7.90 1y6dA13 SER 20 HA 0.05 0.07 0.47 -0.75 4.49 4.32 1y6dA13 SER 20 HB2 0.03 -0.05 0.04 -0.04 3.95 3.93 1y6dA13 SER 20 HB3 0.03 0.08 0.02 -0.04 3.93 4.02 1y6dA13 ASP 21 H 0.03 0.42 -0.04 -0.55 8.40 8.26 1y6dA13 ASP 21 HA 0.03 0.16 0.82 -0.75 4.63 4.90 1y6dA13 ASP 21 HB2 0.02 0.03 0.05 -0.04 2.71 2.77 1y6dA13 ASP 21 HB3 0.02 0.06 0.09 -0.04 2.70 2.83 1y6dA13 ASN 22 H 0.04 0.16 -0.01 -0.55 8.53 8.18 1y6dA13 ASN 22 HA 0.04 0.12 0.38 -0.75 4.76 4.54 1y6dA13 ASN 22 HB2 0.02 0.06 -0.02 -0.04 2.88 2.90 1y6dA13 ASN 22 HB3 0.03 -0.04 -0.02 -0.04 2.79 2.71 1y6dA13 ASN 22 HD21 0.01 -0.01 -0.17 -0.04 7.03 6.82 1y6dA13 ASN 22 HD22 -0.01 0.00 -0.10 -0.04 7.74 7.59 1y6dA13 VAL 23 H 0.08 0.25 0.04 -0.55 8.24 8.06 1y6dA13 VAL 23 HA 0.13 -0.03 0.41 -0.75 4.13 3.89 1y6dA13 VAL 23 HB 0.15 0.52 0.21 -0.04 2.12 2.96 1y6dA13 VAL 23 HG13 0.39 -0.02 -0.12 -0.04 0.97 1.18 1y6dA13 VAL 23 HG23 0.16 -0.04 0.10 -0.04 0.95 1.13 1y6dA13 PRO 24 HA 0.10 0.01 0.36 -0.51 4.44 4.41 1y6dA13 PRO 24 HB2 0.05 0.06 -0.04 -0.04 2.28 2.31 1y6dA13 PRO 24 HB3 0.05 0.00 0.03 -0.04 2.02 2.06 1y6dA13 PRO 24 HG2 0.05 0.24 0.02 -0.04 2.03 2.30 1y6dA13 PRO 24 HG3 0.06 0.00 0.01 -0.04 2.03 2.06 1y6dA13 PRO 24 HD2 0.07 0.07 -0.77 -0.04 3.68 3.00 1y6dA13 PRO 24 HD3 0.09 0.28 -0.05 -0.04 3.65 3.93 1y6dA13 VAL 25 H 0.06 0.32 -0.34 -0.55 8.24 7.74 1y6dA13 VAL 25 HA 0.05 0.02 0.38 -0.75 4.13 3.83 1y6dA13 VAL 25 HB 0.05 0.19 0.15 -0.04 2.12 2.47 1y6dA13 VAL 25 HG13 0.04 -0.02 -0.04 -0.04 0.97 0.90 1y6dA13 VAL 25 HG23 0.04 0.06 0.10 -0.04 0.95 1.12 1y6dA13 LEU 26 H 0.09 0.48 -0.21 -0.55 8.37 8.18 1y6dA13 LEU 26 HA 0.08 -0.00 0.33 -0.75 4.35 4.01 1y6dA13 LEU 26 HB2 0.09 0.23 0.21 -0.04 1.64 2.13 1y6dA13 LEU 26 HB3 0.16 -0.05 0.13 -0.04 1.64 1.84 1y6dA13 LEU 26 HG -0.02 -0.02 -0.04 -0.04 1.64 1.52 1y6dA13 LEU 26 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.78 1y6dA13 LEU 26 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1y6dA13 LEU 27 H 0.23 0.81 0.16 -0.55 8.37 9.02 1y6dA13 LEU 27 HA 0.39 -0.07 0.41 -0.75 4.35 4.32 1y6dA13 LEU 27 HB2 0.37 -0.04 0.09 -0.04 1.64 2.02 1y6dA13 LEU 27 HB3 0.18 0.14 0.13 -0.04 1.64 2.06 1y6dA13 LEU 27 HG 0.02 0.03 -0.37 -0.04 1.64 1.27 1y6dA13 LEU 27 HD13 -0.16 -0.03 -0.01 -0.04 0.93 0.68 1y6dA13 LEU 27 HD23 0.15 0.01 -0.06 -0.04 0.89 0.95 1y6dA13 ASP 28 H 0.09 0.56 -0.39 -0.55 8.40 8.12 1y6dA13 ASP 28 HA -0.00 -0.01 0.30 -0.75 4.63 4.17 1y6dA13 ASP 28 HB2 0.04 0.06 0.10 -0.04 2.71 2.86 1y6dA13 ASP 28 HB3 0.05 0.13 0.10 -0.04 2.70 2.94 1y6dA13 ILE 29 H 0.09 0.45 -0.12 -0.55 8.25 8.13 1y6dA13 ILE 29 HA 0.07 0.03 0.54 -0.75 4.18 4.07 1y6dA13 ILE 29 HB 0.10 -0.08 0.04 -0.04 1.89 1.91 1y6dA13 ILE 29 HG12 0.11 0.30 0.41 -0.04 1.49 2.27 1y6dA13 ILE 29 HG13 0.14 -0.08 0.07 -0.04 1.21 1.30 1y6dA13 ILE 29 HG23 0.06 0.05 0.07 -0.04 0.93 1.07 1y6dA13 ILE 29 HD13 0.07 -0.03 -0.03 -0.04 0.88 0.85 1y6dA13 PHE 30 H 0.24 0.85 0.06 -0.55 8.34 8.93 1y6dA13 PHE 30 HA 0.08 -0.02 0.32 -0.75 4.62 4.25 1y6dA13 PHE 30 HB2 -0.03 -0.05 0.03 -0.04 3.15 3.05 1y6dA13 PHE 30 HB3 0.04 0.17 0.04 -0.04 3.06 3.27 1y6dA13 PHE 30 HD2 0.09 -0.00 -0.05 -0.04 7.28 7.28 1y6dA13 PHE 30 HE2 0.12 -0.02 -0.08 -0.04 7.38 7.36 1y6dA13 PHE 30 HZ 0.05 -0.01 -0.10 -0.04 7.32 7.22 1y6dA13 LEU 31 H -0.14 0.61 -0.15 -0.55 8.37 8.14 1y6dA13 LEU 31 HA -0.34 -0.00 0.37 -0.75 4.35 3.62 1y6dA13 LEU 31 HB2 -0.22 0.39 0.22 -0.04 1.64 1.98 1y6dA13 LEU 31 HB3 -0.18 -0.01 0.03 -0.04 1.64 1.44 1y6dA13 LEU 31 HG -0.37 0.03 -0.00 -0.04 1.64 1.25 1y6dA13 LEU 31 HD13 -0.32 -0.01 -0.06 -0.04 0.93 0.49 1y6dA13 LEU 31 HD23 -1.22 0.01 -0.06 -0.04 0.89 -0.41 1y6dA13 GLY 32 H -0.03 0.57 0.00 -0.55 8.43 8.43 1y6dA13 GLY 32 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 1y6dA13 GLY 32 HA3 0.01 0.14 0.40 -0.51 4.01 4.05 1y6dA13 GLU 33 H 0.08 0.80 -0.12 -0.55 8.60 8.82 1y6dA13 GLU 33 HA 0.11 0.05 0.53 -0.75 4.29 4.22 1y6dA13 GLU 33 HB2 0.15 0.05 0.03 -0.04 2.09 2.28 1y6dA13 GLU 33 HB3 0.15 -0.05 0.06 -0.04 1.99 2.11 1y6dA13 GLU 33 HG2 0.08 -0.05 -0.01 -0.04 2.34 2.33 1y6dA13 GLU 33 HG3 0.10 0.25 0.15 -0.04 2.34 2.81 1y6dA13 MET 34 H 0.14 0.45 -0.05 -0.55 8.47 8.46 1y6dA13 MET 34 HA 0.14 0.00 0.59 -0.75 4.52 4.51 1y6dA13 MET 34 HB2 0.07 0.28 0.40 -0.04 2.15 2.85 1y6dA13 MET 34 HB3 0.10 -0.08 0.02 -0.04 2.03 2.03 1y6dA13 MET 34 HG2 0.35 0.27 0.24 -0.04 2.63 3.46 1y6dA13 MET 34 HG3 0.30 -0.11 0.11 -0.04 2.56 2.81 1y6dA13 MET 34 HE3 0.10 -0.02 -0.08 -0.04 2.10 2.07 1y6dA13 ASP 35 H 0.04 0.88 -0.02 -0.55 8.40 8.75 1y6dA13 ASP 35 HA 0.02 -0.03 0.28 -0.75 4.63 4.14 1y6dA13 ASP 35 HB2 -0.03 0.05 0.03 -0.04 2.71 2.72 1y6dA13 ASP 35 HB3 0.00 0.24 0.13 -0.04 2.70 3.03 1y6dA13 SER 36 H 0.07 0.26 -0.66 -0.55 8.46 7.57 1y6dA13 SER 36 HA -0.05 0.05 0.29 -0.75 4.49 4.02 1y6dA13 SER 36 HB2 0.06 0.12 0.24 -0.04 3.95 4.32 1y6dA13 SER 36 HB3 -0.21 -0.07 0.03 -0.04 3.93 3.64 1y6dA13 TYR 37 H 0.19 0.50 -0.14 -0.55 8.29 8.29 1y6dA13 TYR 37 HA 0.01 0.01 0.43 -0.75 4.56 4.26 1y6dA13 TYR 37 HB2 0.02 0.24 0.24 -0.04 3.06 3.52 1y6dA13 TYR 37 HB3 0.01 -0.08 0.06 -0.04 2.98 2.93 1y6dA13 TYR 37 HD2 0.01 0.15 0.11 -0.04 7.15 7.38 1y6dA13 TYR 37 HE2 0.00 0.00 0.00 -0.04 6.85 6.82 1y6dA13 ILE 38 H 0.09 0.34 -0.51 -0.55 8.25 7.62 1y6dA13 ILE 38 HA 0.07 -0.04 0.43 -0.75 4.18 3.88 1y6dA13 ILE 38 HB 0.06 0.12 0.02 -0.04 1.89 2.04 1y6dA13 ILE 38 HG12 0.06 0.01 -0.09 -0.04 1.49 1.43 1y6dA13 ILE 38 HG13 0.06 -0.21 0.03 -0.04 1.21 1.05 1y6dA13 ILE 38 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 1y6dA13 ILE 38 HD13 0.12 0.05 -0.19 -0.04 0.88 0.82 1y6dA13 GLY 39 H -0.01 0.58 -0.18 -0.55 8.43 8.28 1y6dA13 GLY 39 HA2 -0.01 0.03 0.57 -0.51 4.01 4.09 1y6dA13 GLY 39 HA3 -0.03 0.09 0.38 -0.51 4.01 3.94 1y6dA13 THR 40 H -0.06 0.35 -0.15 -0.55 8.28 7.87 1y6dA13 THR 40 HA -0.03 0.10 0.21 -0.75 4.39 3.91 1y6dA13 THR 40 HB -0.15 -0.03 0.16 -0.04 4.32 4.26 1y6dA13 THR 40 HG23 -0.05 -0.01 -0.10 -0.04 1.22 1.02 1y6dA13 LEU 41 H 0.05 0.70 0.23 -0.55 8.37 8.80 1y6dA13 LEU 41 HA 0.06 0.03 0.40 -0.75 4.35 4.08 1y6dA13 LEU 41 HB2 0.11 0.50 0.05 -0.04 1.64 2.26 1y6dA13 LEU 41 HB3 0.08 -0.38 -0.33 -0.04 1.64 0.97 1y6dA13 LEU 41 HG 0.32 0.09 0.11 -0.04 1.64 2.13 1y6dA13 LEU 41 HD13 0.11 0.01 -0.23 -0.04 0.93 0.77 1y6dA13 LEU 41 HD23 0.14 -0.01 -0.02 -0.04 0.89 0.96 1y6dA13 THR 42 H 0.03 0.36 -0.37 -0.55 8.28 7.75 1y6dA13 THR 42 HA 0.02 0.39 0.87 -0.75 4.39 4.92 1y6dA13 THR 42 HB 0.02 -0.02 0.20 -0.04 4.32 4.48 1y6dA13 THR 42 HG23 0.01 0.07 0.07 -0.04 1.22 1.32 1y6dA13 GLU 43 H 0.01 0.31 -0.13 -0.55 8.60 8.24 1y6dA13 GLU 43 HA 0.00 0.09 0.56 -0.75 4.29 4.18 1y6dA13 GLU 43 HB2 -0.00 -0.06 0.20 -0.04 2.09 2.19 1y6dA13 GLU 43 HB3 -0.00 -0.03 0.14 -0.04 1.99 2.06 1y6dA13 GLU 43 HG2 -0.01 0.28 0.37 -0.04 2.34 2.93 1y6dA13 GLU 43 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1y6dA13 LEU 44 H 0.01 0.00 -0.83 -0.55 8.37 7.01 1y6dA13 LEU 44 HA 0.01 0.15 0.85 -0.75 4.35 4.61 1y6dA13 LEU 44 HB2 0.03 -0.01 0.16 -0.04 1.64 1.77 1y6dA13 LEU 44 HB3 0.02 -0.10 0.02 -0.04 1.64 1.54 1y6dA13 LEU 44 HG 0.01 0.12 -0.20 -0.04 1.64 1.53 1y6dA13 LEU 44 HD13 0.03 -0.05 -0.14 -0.04 0.93 0.74 1y6dA13 LEU 44 HD23 0.01 0.00 0.05 -0.04 0.89 0.91 1y6dA13 GLN 45 H 0.02 0.34 0.09 -0.55 8.47 8.36 1y6dA13 GLN 45 HA 0.01 0.12 0.48 -0.75 4.36 4.22 1y6dA13 GLN 45 HB2 0.01 -0.05 0.23 -0.04 2.15 2.30 1y6dA13 GLN 45 HB3 0.01 0.48 -0.39 -0.04 2.02 2.08 1y6dA13 GLN 45 HG2 0.02 0.06 -0.11 -0.04 2.40 2.34 1y6dA13 GLN 45 HG3 0.02 -0.36 0.03 -0.04 2.39 2.04 1y6dA13 GLN 45 HE21 0.01 0.05 -0.02 -0.04 6.97 6.97 1y6dA13 GLN 45 HE22 0.02 -0.08 -0.05 -0.04 7.69 7.54 1y6dA13 GLY 46 H 0.01 0.23 0.15 -0.55 8.43 8.28 1y6dA13 GLY 46 HA2 0.01 0.14 0.76 -0.51 4.01 4.42 1y6dA13 GLY 46 HA3 0.01 0.10 0.39 -0.51 4.01 4.00 1y6dA13 SER 47 H 0.02 0.15 -0.44 -0.55 8.46 7.65 1y6dA13 SER 47 HA 0.03 0.06 0.55 -0.75 4.49 4.38 1y6dA13 SER 47 HB2 0.04 0.11 0.03 -0.04 3.95 4.09 1y6dA13 SER 47 HB3 0.05 0.03 -0.09 -0.04 3.93 3.88 1y6dA13 GLU 48 H 0.04 0.26 -0.51 -0.55 8.60 7.84 1y6dA13 GLU 48 HA 0.06 0.07 0.29 -0.75 4.29 3.96 1y6dA13 GLU 48 HB2 0.03 0.07 -0.03 -0.04 2.09 2.12 1y6dA13 GLU 48 HB3 0.02 -0.12 0.09 -0.04 1.99 1.95 1y6dA13 GLU 48 HG2 0.03 -0.02 -0.17 -0.04 2.34 2.14 1y6dA13 GLU 48 HG3 0.03 0.13 0.07 -0.04 2.34 2.53 1y6dA13 GLN 49 H 0.02 0.12 -0.20 -0.55 8.47 7.87 1y6dA13 GLN 49 HA 0.01 0.00 0.24 -0.75 4.36 3.86 1y6dA13 GLN 49 HB2 -0.00 -0.01 0.17 -0.04 2.15 2.27 1y6dA13 GLN 49 HB3 0.02 0.42 0.22 -0.04 2.02 2.63 1y6dA13 GLN 49 HG2 0.02 -0.04 -0.36 -0.04 2.40 1.98 1y6dA13 GLN 49 HG3 -0.03 -0.05 -0.03 -0.04 2.39 2.24 1y6dA13 GLN 49 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 1y6dA13 GLN 49 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1y6dA13 LEU 50 H 0.04 0.42 -0.27 -0.55 8.37 8.01 1y6dA13 LEU 50 HA 0.06 -0.02 0.40 -0.75 4.35 4.03 1y6dA13 LEU 50 HB2 0.03 0.02 0.18 -0.04 1.64 1.82 1y6dA13 LEU 50 HB3 0.03 0.32 0.15 -0.04 1.64 2.10 1y6dA13 LEU 50 HG 0.02 -0.04 0.08 -0.04 1.64 1.66 1y6dA13 LEU 50 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 1y6dA13 LEU 50 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 1y6dA13 LEU 51 H 0.07 0.69 -0.31 -0.55 8.37 8.27 1y6dA13 LEU 51 HA 0.06 -0.02 0.29 -0.75 4.35 3.92 1y6dA13 LEU 51 HB2 0.09 -0.08 0.18 -0.04 1.64 1.79 1y6dA13 LEU 51 HB3 0.08 0.23 0.18 -0.04 1.64 2.09 1y6dA13 LEU 51 HG 0.15 -0.11 -0.33 -0.04 1.64 1.31 1y6dA13 LEU 51 HD13 0.09 0.00 -0.11 -0.04 0.93 0.88 1y6dA13 LEU 51 HD23 0.10 0.04 -0.22 -0.04 0.89 0.76 1y6dA13 TYR 52 H 0.19 0.45 -0.73 -0.55 8.29 7.66 1y6dA13 TYR 52 HA 0.06 0.04 0.33 -0.75 4.56 4.23 1y6dA13 TYR 52 HB2 0.03 0.17 0.10 -0.04 3.06 3.32 1y6dA13 TYR 52 HB3 0.03 -0.06 0.18 -0.04 2.98 3.08 1y6dA13 TYR 52 HD2 0.03 0.01 -0.08 -0.04 7.15 7.07 1y6dA13 TYR 52 HE2 0.03 0.04 -0.08 -0.04 6.85 6.79 1y6dA13 LEU 53 H 0.16 0.28 0.11 -0.55 8.37 8.37 1y6dA13 LEU 53 HA -0.04 0.09 0.34 -0.75 4.35 3.98 1y6dA13 LEU 53 HB2 0.02 0.03 0.07 -0.04 1.64 1.72 1y6dA13 LEU 53 HB3 0.08 0.00 0.10 -0.04 1.64 1.79 1y6dA13 LEU 53 HG 0.06 0.22 0.26 -0.04 1.64 2.14 1y6dA13 LEU 53 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1y6dA13 LEU 53 HD23 0.04 -0.00 0.04 -0.04 0.89 0.92 1y6dA13 LYS 54 H 0.03 0.34 -0.25 -0.55 8.42 7.99 1y6dA13 LYS 54 HA -0.00 0.17 0.61 -0.75 4.32 4.34 1y6dA13 LYS 54 HB2 -0.03 -0.00 -0.04 -0.04 1.87 1.76 1y6dA13 LYS 54 HB3 -0.05 0.03 0.03 -0.04 1.79 1.76 1y6dA13 LYS 54 HG2 0.01 0.13 -0.00 -0.04 1.46 1.56 1y6dA13 LYS 54 HG3 0.04 -0.05 0.01 -0.04 1.46 1.42 1y6dA13 LYS 54 HD2 -0.07 -0.01 -0.06 -0.04 1.69 1.52 1y6dA13 LYS 54 HD3 -0.02 0.00 -0.26 -0.04 1.68 1.36 1y6dA13 LYS 54 HE2 0.00 -0.01 0.03 -0.04 2.99 2.98 1y6dA13 LYS 54 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1y6dA13 GLU 55 H 0.07 0.67 -0.10 -0.55 8.60 8.70 1y6dA13 GLU 55 HA 0.24 -0.03 0.18 -0.75 4.29 3.92 1y6dA13 GLU 55 HB2 0.49 -0.07 0.14 -0.04 2.09 2.61 1y6dA13 GLU 55 HB3 0.21 0.18 0.26 -0.04 1.99 2.60 1y6dA13 GLU 55 HG2 0.20 0.04 0.02 -0.04 2.34 2.55 1y6dA13 GLU 55 HG3 0.08 -0.04 0.22 -0.04 2.34 2.56 1y6dA13 ILE 56 H -0.07 0.60 -0.11 -0.55 8.25 8.13 1y6dA13 ILE 56 HA -0.10 -0.08 0.29 -0.75 4.18 3.54 1y6dA13 ILE 56 HB -0.17 -0.01 0.06 -0.04 1.89 1.73 1y6dA13 ILE 56 HG12 -0.30 0.46 0.04 -0.04 1.49 1.65 1y6dA13 ILE 56 HG13 -0.19 0.02 -0.29 -0.04 1.21 0.71 1y6dA13 ILE 56 HG23 -0.33 0.00 0.04 -0.04 0.93 0.59 1y6dA13 ILE 56 HD13 -0.68 -0.03 -0.09 -0.04 0.88 0.03 1y6dA13 SER 57 H -0.06 0.25 -0.45 -0.55 8.46 7.65 1y6dA13 SER 57 HA -0.08 0.12 0.84 -0.75 4.49 4.62 1y6dA13 SER 57 HB2 -0.02 0.06 0.15 -0.04 3.95 4.09 1y6dA13 SER 57 HB3 -0.04 -0.05 0.06 -0.04 3.93 3.87 1y6dA13 HIS 58 H 0.03 0.72 0.07 -0.55 8.41 8.69 1y6dA13 HIS 58 HA -0.10 0.14 0.76 -0.75 4.63 4.68 1y6dA13 HIS 58 HB2 -0.06 -0.03 0.10 -0.04 3.26 3.23 1y6dA13 HIS 58 HB3 -0.07 0.33 0.17 -0.04 3.20 3.60 1y6dA13 HIS 58 HD2 -0.05 0.01 -0.04 -0.04 6.97 6.85 1y6dA13 HIS 58 HE1 0.06 0.00 -0.02 -0.04 7.75 7.75 1y6dA13 ALA 59 H -0.37 0.44 0.22 -0.55 8.40 8.15 1y6dA13 ALA 59 HA -0.64 0.16 0.46 -0.75 4.34 3.57 1y6dA13 ALA 59 HB3 -1.01 0.01 0.06 -0.04 1.41 0.43 1y6dA13 LEU 60 H -0.68 0.76 0.22 -0.55 8.37 8.12 1y6dA13 LEU 60 HA -0.31 0.02 0.58 -0.75 4.35 3.88 1y6dA13 LEU 60 HB2 0.02 0.01 -0.01 -0.04 1.64 1.62 1y6dA13 LEU 60 HB3 -0.09 0.15 0.13 -0.04 1.64 1.78 1y6dA13 LEU 60 HG 0.10 0.00 -0.06 -0.04 1.64 1.64 1y6dA13 LEU 60 HD13 0.56 -0.01 -0.03 -0.04 0.93 1.41 1y6dA13 LEU 60 HD23 0.15 0.01 -0.04 -0.04 0.89 0.97 1y6dA13 LYS 61 H -0.23 0.20 -0.40 -0.55 8.42 7.43 1y6dA13 LYS 61 HA -0.14 -0.01 0.32 -0.75 4.32 3.74 1y6dA13 LYS 61 HB2 -0.11 0.21 0.27 -0.04 1.87 2.20 1y6dA13 LYS 61 HB3 -0.14 0.22 -0.19 -0.04 1.79 1.64 1y6dA13 LYS 61 HG2 -0.08 0.07 0.08 -0.04 1.46 1.49 1y6dA13 LYS 61 HG3 -0.10 -0.04 -0.06 -0.04 1.46 1.21 1y6dA13 LYS 61 HD2 -0.07 0.00 0.05 -0.04 1.69 1.63 1y6dA13 LYS 61 HD3 -0.06 -0.03 0.03 -0.04 1.68 1.58 1y6dA13 LYS 61 HE2 -0.09 -0.03 0.08 -0.04 2.99 2.91 1y6dA13 LYS 61 HE3 -0.09 -0.02 0.04 -0.04 2.99 2.88 1y6dA13 SER 62 H -0.32 0.05 -0.89 -0.55 8.46 6.76 1y6dA13 SER 62 HA -0.17 0.12 0.26 -0.75 4.49 3.95 1y6dA13 SER 62 HB2 -0.23 0.24 0.14 -0.04 3.95 4.06 1y6dA13 SER 62 HB3 -0.32 0.03 0.24 -0.04 3.93 3.84 1y6dA13 SER 63 H -0.35 0.66 0.08 -0.55 8.46 8.30 1y6dA13 SER 63 HA -0.33 0.07 0.30 -0.75 4.49 3.77 1y6dA13 SER 63 HB2 -0.24 0.11 0.18 -0.04 3.95 3.95 1y6dA13 SER 63 HB3 -0.21 -0.05 0.05 -0.04 3.93 3.68 1y6dA13 ALA 64 H -0.41 0.74 -0.13 -0.55 8.40 8.05 1y6dA13 ALA 64 HA -0.72 -0.08 0.42 -0.75 4.34 3.20 1y6dA13 ALA 64 HB3 -0.07 0.02 -0.04 -0.04 1.41 1.28 1y6dA13 ALA 65 H -0.25 0.33 -0.59 -0.55 8.40 7.35 1y6dA13 ALA 65 HA -0.11 -0.03 0.25 -0.75 4.34 3.70 1y6dA13 ALA 65 HB3 -0.12 0.11 0.12 -0.04 1.41 1.48 1y6dA13 SER 66 H -0.27 0.14 -0.64 -0.55 8.46 7.14 1y6dA13 SER 66 HA -0.07 0.14 0.73 -0.75 4.49 4.53 1y6dA13 SER 66 HB2 -0.12 0.02 0.08 -0.04 3.95 3.90 1y6dA13 SER 66 HB3 -0.21 0.11 0.23 -0.04 3.93 4.02 1y6dA13 PHE 67 H -0.57 0.75 0.25 -0.55 8.34 8.21 1y6dA13 PHE 67 HA -0.04 0.19 0.42 -0.75 4.62 4.44 1y6dA13 PHE 67 HB2 -0.08 -0.03 0.17 -0.04 3.15 3.17 1y6dA13 PHE 67 HB3 -0.02 -0.01 0.02 -0.04 3.06 3.02 1y6dA13 PHE 67 HD2 -0.01 -0.01 -0.26 -0.04 7.28 6.95 1y6dA13 PHE 67 HE2 0.19 -0.04 -0.09 -0.04 7.38 7.41 1y6dA13 PHE 67 HZ 0.46 -0.03 -0.09 -0.04 7.32 7.62 1y6dA13 GLY 68 H -0.04 0.76 -0.15 -0.55 8.43 8.46 1y6dA13 GLY 68 HA2 0.04 0.00 0.59 -0.51 4.01 4.14 1y6dA13 GLY 68 HA3 0.15 -0.06 0.20 -0.51 4.01 3.79 1y6dA13 ALA 69 H -0.01 0.22 -0.07 -0.55 8.40 7.98 1y6dA13 ALA 69 HA -0.05 0.08 0.22 -0.75 4.34 3.83 1y6dA13 ALA 69 HB3 -0.04 0.08 0.14 -0.04 1.41 1.55 1y6dA13 ASP 70 H -0.02 0.46 -0.84 -0.55 8.40 7.46 1y6dA13 ASP 70 HA -0.02 0.28 0.76 -0.75 4.63 4.90 1y6dA13 ASP 70 HB2 -0.03 0.13 -0.23 -0.04 2.71 2.55 1y6dA13 ASP 70 HB3 -0.03 -0.12 -0.05 -0.04 2.70 2.46 1y6dA13 ARG 71 H -0.03 0.15 0.11 -0.55 8.46 8.14 1y6dA13 ARG 71 HA -0.01 0.11 0.27 -0.75 4.34 3.96 1y6dA13 ARG 71 HB2 -0.03 -0.10 0.21 -0.04 1.90 1.94 1y6dA13 ARG 71 HB3 -0.02 0.07 -0.01 -0.04 1.80 1.80 1y6dA13 ARG 71 HG2 -0.02 0.07 0.04 -0.04 1.67 1.73 1y6dA13 ARG 71 HG3 -0.02 -0.01 0.10 -0.04 1.67 1.70 1y6dA13 ARG 71 HD2 -0.04 -0.07 0.04 -0.04 3.22 3.11 1y6dA13 ARG 71 HD3 -0.03 0.03 0.01 -0.04 3.22 3.19 1y6dA13 LEU 72 H -0.02 0.11 -0.02 -0.55 8.37 7.90 1y6dA13 LEU 72 HA 0.02 0.03 0.31 -0.75 4.35 3.96 1y6dA13 LEU 72 HB2 0.07 0.03 -0.03 -0.04 1.64 1.67 1y6dA13 LEU 72 HB3 0.00 0.08 0.14 -0.04 1.64 1.82 1y6dA13 LEU 72 HG 0.03 -0.05 0.04 -0.04 1.64 1.62 1y6dA13 LEU 72 HD13 0.15 0.02 -0.23 -0.04 0.93 0.83 1y6dA13 LEU 72 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1y6dA13 CYS 73 H 0.01 0.19 -0.68 -0.55 8.50 7.46 1y6dA13 CYS 73 HA 0.02 0.05 0.13 -0.75 4.58 4.02 1y6dA13 CYS 73 HB2 -0.02 0.08 0.04 -0.04 2.97 3.04 1y6dA13 CYS 73 HB3 -0.02 0.17 0.15 -0.04 2.97 3.23 1y6dA13 GLU 74 H -0.00 0.24 -0.03 -0.55 8.60 8.26 1y6dA13 GLU 74 HA -0.00 0.29 0.84 -0.75 4.29 4.67 1y6dA13 GLU 74 HB2 -0.01 0.04 -0.18 -0.04 2.09 1.89 1y6dA13 GLU 74 HB3 -0.01 0.01 0.03 -0.04 1.99 1.98 1y6dA13 GLU 74 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.23 1y6dA13 GLU 74 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.35 1y6dA13 ARG 75 H 0.01 0.46 0.20 -0.55 8.46 8.58 1y6dA13 ARG 75 HA 0.01 0.13 0.36 -0.75 4.34 4.09 1y6dA13 ARG 75 HB2 -0.00 0.01 0.08 -0.04 1.90 1.95 1y6dA13 ARG 75 HB3 -0.00 0.13 0.27 -0.04 1.80 2.16 1y6dA13 ARG 75 HG2 0.00 0.04 0.00 -0.04 1.67 1.68 1y6dA13 ARG 75 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.58 1y6dA13 ARG 75 HD2 0.00 -0.11 -0.30 -0.04 3.22 2.77 1y6dA13 ARG 75 HD3 0.01 0.01 -0.60 -0.04 3.22 2.61 1y6dA13 ALA 76 H 0.02 0.26 -0.13 -0.55 8.40 8.01 1y6dA13 ALA 76 HA 0.03 0.04 0.45 -0.75 4.34 4.12 1y6dA13 ALA 76 HB3 0.04 0.10 0.07 -0.04 1.41 1.58 1y6dA13 ILE 77 H 0.03 0.51 -0.14 -0.55 8.25 8.10 1y6dA13 ILE 77 HA 0.07 -0.04 0.52 -0.75 4.18 3.98 1y6dA13 ILE 77 HB 0.01 0.20 0.20 -0.04 1.89 2.26 1y6dA13 ILE 77 HG12 -0.04 0.05 0.09 -0.04 1.49 1.55 1y6dA13 ILE 77 HG13 -0.02 -0.10 0.06 -0.04 1.21 1.10 1y6dA13 ILE 77 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.79 1y6dA13 ILE 77 HD13 0.04 0.04 0.08 -0.04 0.88 0.99 1y6dA13 ALA 78 H 0.03 0.34 -0.19 -0.55 8.40 8.03 1y6dA13 ALA 78 HA 0.05 0.08 0.47 -0.75 4.34 4.18 1y6dA13 ALA 78 HB3 0.02 0.02 0.08 -0.04 1.41 1.50 1y6dA13 ILE 79 H 0.04 0.48 -0.20 -0.55 8.25 8.02 1y6dA13 ILE 79 HA 0.03 0.12 0.64 -0.75 4.18 4.21 1y6dA13 ILE 79 HB 0.03 -0.09 0.13 -0.04 1.89 1.92 1y6dA13 ILE 79 HG12 0.02 0.32 0.10 -0.04 1.49 1.90 1y6dA13 ILE 79 HG13 0.02 -0.08 -0.02 -0.04 1.21 1.09 1y6dA13 ILE 79 HG23 0.03 -0.03 -0.22 -0.04 0.93 0.67 1y6dA13 ILE 79 HD13 0.02 0.01 -0.12 -0.04 0.88 0.74 1y6dA13 ASP 80 H 0.05 0.47 0.26 -0.55 8.40 8.63 1y6dA13 ASP 80 HA 0.06 -0.02 0.72 -0.75 4.63 4.63 1y6dA13 ASP 80 HB2 0.08 0.23 -0.06 -0.04 2.71 2.92 1y6dA13 ASP 80 HB3 0.09 0.02 -0.08 -0.04 2.70 2.69 1y6dA13 LYS 81 H 0.08 0.41 -0.27 -0.55 8.42 8.09 1y6dA13 LYS 81 HA 0.04 -0.01 0.36 -0.75 4.32 3.96 1y6dA13 LYS 81 HB2 0.02 -0.04 -0.05 -0.04 1.87 1.76 1y6dA13 LYS 81 HB3 0.14 0.03 0.03 -0.04 1.79 1.94 1y6dA13 LYS 81 HG2 0.08 0.25 0.07 -0.04 1.46 1.82 1y6dA13 LYS 81 HG3 0.05 -0.03 -0.11 -0.04 1.46 1.33 1y6dA13 LYS 81 HD2 0.07 -0.04 -0.07 -0.04 1.69 1.61 1y6dA13 LYS 81 HD3 0.19 -0.01 -0.02 -0.04 1.68 1.79 1y6dA13 LYS 81 HE2 0.07 0.01 -0.06 -0.04 2.99 2.98 1y6dA13 LYS 81 HE3 0.05 0.01 0.00 -0.04 2.99 3.02 1y6dA13 LYS 82 H 0.04 0.25 -0.20 -0.55 8.42 7.97 1y6dA13 LYS 82 HA 0.02 0.04 0.35 -0.75 4.32 3.98 1y6dA13 LYS 82 HB2 0.02 0.03 0.24 -0.04 1.87 2.13 1y6dA13 LYS 82 HB3 0.03 0.03 0.49 -0.04 1.79 2.30 1y6dA13 LYS 82 HG2 0.02 0.02 -0.16 -0.04 1.46 1.29 1y6dA13 LYS 82 HG3 0.02 -0.01 0.06 -0.04 1.46 1.48 1y6dA13 LYS 82 HD2 0.02 -0.01 0.08 -0.04 1.69 1.74 1y6dA13 LYS 82 HD3 0.03 0.11 0.16 -0.04 1.68 1.93 1y6dA13 LYS 82 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 1y6dA13 LYS 82 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 1y6dA13 ALA 83 H 0.03 0.27 -0.09 -0.55 8.40 8.06 1y6dA13 ALA 83 HA 0.02 0.21 1.13 -0.75 4.34 4.94 1y6dA13 ALA 83 HB3 0.02 0.02 -0.08 -0.04 1.41 1.32 1y6dA13 LYS 84 H 0.04 0.34 0.21 -0.55 8.42 8.45 1y6dA13 LYS 84 HA 0.04 0.11 0.74 -0.75 4.32 4.46 1y6dA13 LYS 84 HB2 0.05 -0.02 0.17 -0.04 1.87 2.03 1y6dA13 LYS 84 HB3 0.05 0.07 0.37 -0.04 1.79 2.24 1y6dA13 LYS 84 HG2 0.07 -0.15 0.09 -0.04 1.46 1.43 1y6dA13 LYS 84 HG3 0.07 0.16 -0.11 -0.04 1.46 1.55 1y6dA13 LYS 84 HD2 0.09 0.01 0.06 -0.04 1.69 1.81 1y6dA13 LYS 84 HD3 0.07 -0.00 0.06 -0.04 1.68 1.77 1y6dA13 LYS 84 HE2 0.10 -0.10 -0.02 -0.04 2.99 2.93 1y6dA13 LYS 84 HE3 0.11 0.02 -0.09 -0.04 2.99 2.99 1y6dA13 ALA 85 H 0.04 0.35 -0.17 -0.55 8.40 8.07 1y6dA13 ALA 85 HA 0.04 0.13 0.86 -0.75 4.34 4.62 1y6dA13 ALA 85 HB3 0.01 0.11 0.07 -0.04 1.41 1.56 1y6dA13 ASN 86 H 0.02 0.40 -0.14 -0.55 8.53 8.26 1y6dA13 ASN 86 HA 0.01 -0.14 0.61 -0.75 4.76 4.49 1y6dA13 ASN 86 HB2 0.01 0.41 0.41 -0.04 2.88 3.67 1y6dA13 ASN 86 HB3 0.01 0.05 0.18 -0.04 2.79 2.99 1y6dA13 ASN 86 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1y6dA13 ASN 86 HD22 0.01 -0.03 0.00 -0.04 7.74 7.68 1y6dA13 GLN 87 H 0.02 0.50 -0.40 -0.55 8.47 8.05 1y6dA13 GLN 87 HA 0.01 0.10 0.40 -0.75 4.36 4.13 1y6dA13 GLN 87 HB2 0.02 -0.05 0.09 -0.04 2.15 2.16 1y6dA13 GLN 87 HB3 0.03 0.29 0.25 -0.04 2.02 2.55 1y6dA13 GLN 87 HG2 0.03 -0.07 0.04 -0.04 2.40 2.35 1y6dA13 GLN 87 HG3 0.03 0.08 -0.16 -0.04 2.39 2.30 1y6dA13 GLN 87 HE21 0.01 0.01 -0.33 -0.04 6.97 6.61 1y6dA13 GLN 87 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.58 1y6dA13 LEU 88 H 0.03 0.06 -0.46 -0.55 8.37 7.45 1y6dA13 LEU 88 HA 0.03 0.16 0.11 -0.75 4.35 3.90 1y6dA13 LEU 88 HB2 0.14 -0.05 0.10 -0.04 1.64 1.78 1y6dA13 LEU 88 HB3 0.08 0.26 0.19 -0.04 1.64 2.12 1y6dA13 LEU 88 HG 0.04 0.20 0.23 -0.04 1.64 2.06 1y6dA13 LEU 88 HD13 0.05 -0.05 -0.29 -0.04 0.93 0.60 1y6dA13 LEU 88 HD23 0.07 0.02 -0.03 -0.04 0.89 0.91 1y6dA13 GLN 89 H 0.02 0.35 -0.87 -0.55 8.47 7.42 1y6dA13 GLN 89 HA 0.01 0.15 0.87 -0.75 4.36 4.63 1y6dA13 GLN 89 HB2 0.00 -0.27 0.08 -0.04 2.15 1.92 1y6dA13 GLN 89 HB3 0.00 -0.13 0.06 -0.04 2.02 1.91 1y6dA13 GLN 89 HG2 0.01 0.21 -0.15 -0.04 2.40 2.43 1y6dA13 GLN 89 HG3 0.01 0.13 -0.24 -0.04 2.39 2.25 1y6dA13 GLN 89 HE21 -0.00 -0.09 -0.22 -0.04 6.97 6.62 1y6dA13 GLN 89 HE22 -0.01 0.14 -0.37 -0.04 7.69 7.40 1y6dA13 GLU 90 H 0.00 0.13 0.17 -0.55 8.60 8.35 1y6dA13 GLU 90 HA 0.00 0.19 0.58 -0.75 4.29 4.31 1y6dA13 GLU 90 HB2 0.00 -0.04 0.05 -0.04 2.09 2.06 1y6dA13 GLU 90 HB3 0.00 0.05 0.09 -0.04 1.99 2.09 1y6dA13 GLU 90 HG2 0.00 -0.05 0.07 -0.04 2.34 2.33 1y6dA13 GLU 90 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 1y6dA13 GLN 91 H 0.00 -0.15 -0.23 -0.55 8.47 7.54 1y6dA13 GLN 91 HA 0.00 0.14 0.46 -0.75 4.36 4.21 1y6dA13 GLN 91 HB2 -0.00 -0.14 -0.10 -0.04 2.15 1.87 1y6dA13 GLN 91 HB3 -0.00 0.08 -0.08 -0.04 2.02 1.98 1y6dA13 GLN 91 HG2 0.00 -0.12 0.01 -0.04 2.40 2.24 1y6dA13 GLN 91 HG3 -0.00 0.01 -0.04 -0.04 2.39 2.32 1y6dA13 GLN 91 HE21 0.00 -0.05 -0.05 -0.04 6.97 6.83 1y6dA13 GLN 91 HE22 0.00 0.05 -0.06 -0.04 7.69 7.64 1y6dA13 GLY 92 H 0.00 0.02 -0.15 -0.55 8.43 7.76 1y6dA13 GLY 92 HA2 0.00 0.09 0.39 -0.51 4.01 3.98 1y6dA13 GLY 92 HA3 0.00 0.24 0.78 -0.51 4.01 4.52 1y6dA13 MET 93 H -0.00 0.18 0.01 -0.55 8.47 8.11 1y6dA13 MET 93 HA -0.03 -0.21 0.29 -0.75 4.52 3.83 1y6dA13 MET 93 HB2 -0.05 -0.08 -0.07 -0.04 2.15 1.91 1y6dA13 MET 93 HB3 -0.01 -0.01 -0.22 -0.04 2.03 1.74 1y6dA13 MET 93 HG2 -0.01 0.05 -0.38 -0.04 2.63 2.26 1y6dA13 MET 93 HG3 -0.02 0.04 0.09 -0.04 2.56 2.63 1y6dA13 MET 93 HE3 0.00 0.00 -0.02 -0.04 2.10 2.05 1y6dA13 GLU 94 H -0.04 -0.31 0.14 -0.55 8.60 7.83 1y6dA13 GLU 94 HA -0.04 0.23 0.61 -0.75 4.29 4.33 1y6dA13 GLU 94 HB2 -0.02 0.05 0.07 -0.04 2.09 2.15 1y6dA13 GLU 94 HB3 -0.02 0.22 -0.71 -0.04 1.99 1.44 1y6dA13 GLU 94 HG2 -0.01 -0.12 -0.24 -0.04 2.34 1.93 1y6dA13 GLU 94 HG3 -0.01 -0.04 -0.30 -0.04 2.34 1.94 1y6dA13 THR 95 H -0.06 -0.20 0.12 -0.55 8.28 7.59 1y6dA13 THR 95 HA -0.04 0.10 0.53 -0.75 4.39 4.21 1y6dA13 THR 95 HB -0.02 0.43 0.00 -0.04 4.32 4.69 1y6dA13 THR 95 HG23 -0.01 -0.02 -0.17 -0.04 1.22 0.98 1y6dA13 SER 96 H -0.02 0.08 0.17 -0.55 8.46 8.14 1y6dA13 SER 96 HA -0.00 0.16 0.41 -0.75 4.49 4.30 1y6dA13 SER 96 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 1y6dA13 SER 96 HB3 0.02 0.02 0.08 -0.04 3.93 4.00 1y6dA13 GLU 97 H -0.06 -0.20 -0.13 -0.55 8.60 7.67 1y6dA13 GLU 97 HA -0.01 0.06 0.19 -0.75 4.29 3.77 1y6dA13 GLU 97 HB2 -0.04 0.04 0.08 -0.04 2.09 2.12 1y6dA13 GLU 97 HB3 -0.04 -0.07 0.09 -0.04 1.99 1.93 1y6dA13 GLU 97 HG2 -0.33 0.12 -0.20 -0.04 2.34 1.89 1y6dA13 GLU 97 HG3 -0.21 0.07 -0.08 -0.04 2.34 2.08 1y6dA13 MET 98 HA 0.10 0.16 0.23 -0.75 4.52 4.27 1y6dA13 MET 98 HB2 -0.03 0.22 0.04 -0.04 2.15 2.34 1y6dA13 MET 98 HB3 0.05 0.09 -0.10 -0.04 2.03 2.03 1y6dA13 MET 98 HG2 -0.43 0.06 -0.17 -0.04 2.63 2.04 1y6dA13 MET 98 HG3 -0.22 -0.28 -0.21 -0.04 2.56 1.81 1y6dA13 MET 98 HE3 -0.32 -0.02 -0.12 -0.04 2.10 1.60 1y6dA13 LEU 99 H -0.02 0.29 0.03 -0.55 8.37 8.13 1y6dA13 LEU 99 HA -0.03 0.08 0.58 -0.75 4.35 4.23 1y6dA13 LEU 99 HB2 -0.01 0.07 0.14 -0.04 1.64 1.81 1y6dA13 LEU 99 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.65 1y6dA13 LEU 99 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 1y6dA13 LEU 99 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 1y6dA13 LEU 99 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 1y6dA13 ALA 100 H -0.09 0.52 -0.31 -0.55 8.40 7.97 1y6dA13 ALA 100 HA -1.00 0.02 0.38 -0.75 4.34 2.98 1y6dA13 ALA 100 HB3 -0.09 0.10 -0.07 -0.04 1.41 1.31 1y6dA13 LEU 101 H -0.09 0.34 -0.50 -0.55 8.37 7.58 1y6dA13 LEU 101 HA -0.04 -0.02 0.32 -0.75 4.35 3.86 1y6dA13 LEU 101 HB2 -0.01 0.19 0.07 -0.04 1.64 1.86 1y6dA13 LEU 101 HB3 0.01 -0.08 0.03 -0.04 1.64 1.56 1y6dA13 LEU 101 HG 0.11 0.23 0.24 -0.04 1.64 2.17 1y6dA13 LEU 101 HD13 0.28 0.00 0.04 -0.04 0.93 1.21 1y6dA13 LEU 101 HD23 0.17 -0.04 -0.01 -0.04 0.89 0.97 1y6dA13 LEU 102 H -0.16 0.37 -0.59 -0.55 8.37 7.44 1y6dA13 LEU 102 HA -0.18 0.03 0.46 -0.75 4.35 3.91 1y6dA13 LEU 102 HB2 -0.11 -0.03 0.08 -0.04 1.64 1.55 1y6dA13 LEU 102 HB3 -0.10 0.31 0.18 -0.04 1.64 1.99 1y6dA13 LEU 102 HG -0.05 -0.01 -0.37 -0.04 1.64 1.17 1y6dA13 LEU 102 HD13 -0.10 -0.02 -0.00 -0.04 0.93 0.77 1y6dA13 LEU 102 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.80 1y6dA13 HIS 103 H -0.33 0.34 -0.00 -0.55 8.41 7.88 1y6dA13 HIS 103 HA -0.03 0.10 0.45 -0.75 4.63 4.39 1y6dA13 HIS 103 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.31 1y6dA13 HIS 103 HB3 -0.01 0.02 0.10 -0.04 3.20 3.25 1y6dA13 HIS 103 HD2 -0.00 0.00 0.00 -0.04 6.97 6.93 1y6dA13 HIS 103 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 1y6dA13 ILE 104 H -0.13 0.54 -0.31 -0.55 8.25 7.81 1y6dA13 ILE 104 HA 0.17 0.09 0.52 -0.75 4.18 4.21 1y6dA13 ILE 104 HB 0.16 0.03 -0.00 -0.04 1.89 2.04 1y6dA13 ILE 104 HG12 0.17 -0.07 0.08 -0.04 1.49 1.63 1y6dA13 ILE 104 HG13 0.13 -0.02 -0.03 -0.04 1.21 1.25 1y6dA13 ILE 104 HG23 -0.01 0.15 -0.06 -0.04 0.93 0.96 1y6dA13 ILE 104 HD13 0.18 -0.01 -0.25 -0.04 0.88 0.76 1y6dA13 THR 105 H -0.10 0.53 -0.17 -0.55 8.28 8.00 1y6dA13 THR 105 HA -0.25 -0.03 0.49 -0.75 4.39 3.84 1y6dA13 THR 105 HB -0.34 0.18 0.17 -0.04 4.32 4.29 1y6dA13 THR 105 HG23 -0.31 0.04 0.08 -0.04 1.22 0.99 1y6dA13 ARG 106 H -0.08 0.50 -0.24 -0.55 8.46 8.09 1y6dA13 ARG 106 HA -0.07 0.08 0.31 -0.75 4.34 3.91 1y6dA13 ARG 106 HB2 -0.03 -0.01 0.05 -0.04 1.90 1.87 1y6dA13 ARG 106 HB3 -0.07 0.00 0.06 -0.04 1.80 1.76 1y6dA13 ARG 106 HG2 0.01 0.07 0.18 -0.04 1.67 1.89 1y6dA13 ARG 106 HG3 0.00 0.03 -0.12 -0.04 1.67 1.54 1y6dA13 ARG 106 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.12 1y6dA13 ARG 106 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1y6dA13 ASP 107 H 0.04 0.33 -0.35 -0.55 8.40 7.87 1y6dA13 ASP 107 HA -0.00 0.06 0.42 -0.75 4.63 4.35 1y6dA13 ASP 107 HB2 0.06 0.10 0.17 -0.04 2.71 3.00 1y6dA13 ASP 107 HB3 0.11 -0.03 0.30 -0.04 2.70 3.03 1y6dA13 ALA 108 H 0.19 0.69 0.03 -0.55 8.40 8.77 1y6dA13 ALA 108 HA 0.26 0.05 0.23 -0.75 4.34 4.13 1y6dA13 ALA 108 HB3 0.53 -0.00 0.20 -0.04 1.41 2.10 1y6dA13 TYR 109 H 0.46 0.50 -0.06 -0.55 8.29 8.64 1y6dA13 TYR 109 HA 0.09 -0.08 0.17 -0.75 4.56 3.98 1y6dA13 TYR 109 HB2 -0.04 0.41 0.19 -0.04 3.06 3.57 1y6dA13 TYR 109 HB3 -0.06 -0.08 0.10 -0.04 2.98 2.90 1y6dA13 TYR 109 HD2 -0.03 -0.04 0.11 -0.04 7.15 7.15 1y6dA13 TYR 109 HE2 -0.04 -0.03 -0.02 -0.04 6.85 6.71 1y6dA13 ARG 110 H 0.01 0.28 -0.66 -0.55 8.46 7.53 1y6dA13 ARG 110 HA -0.07 0.06 0.65 -0.75 4.34 4.23 1y6dA13 ARG 110 HB2 -0.08 0.21 0.16 -0.04 1.90 2.15 1y6dA13 ARG 110 HB3 -0.08 -0.09 0.17 -0.04 1.80 1.76 1y6dA13 ARG 110 HG2 -0.02 0.11 0.13 -0.04 1.67 1.86 1y6dA13 ARG 110 HG3 -0.03 -0.08 0.07 -0.04 1.67 1.58 1y6dA13 ARG 110 HD2 -0.03 -0.08 0.03 -0.04 3.22 3.10 1y6dA13 ARG 110 HD3 0.01 0.00 -0.25 -0.04 3.22 2.94 1y6dA13 SER 111 H -0.53 0.62 -0.23 -0.55 8.46 7.77 1y6dA13 SER 111 HA -0.43 0.21 1.01 -0.75 4.49 4.52 1y6dA13 SER 111 HB2 -1.30 -0.10 0.11 -0.04 3.95 2.62 1y6dA13 SER 111 HB3 -0.60 -0.01 0.05 -0.04 3.93 3.33 1y6dA13 TRP 112 H -0.39 0.09 -0.02 -0.55 7.97 7.11 1y6dA13 TRP 112 HA -0.04 0.15 0.58 -0.75 4.62 4.55 1y6dA13 TRP 112 HB2 -0.10 0.02 -0.35 -0.04 3.23 2.75 1y6dA13 TRP 112 HB3 -0.05 -0.04 -0.12 -0.04 3.23 2.97 1y6dA13 TRP 112 HD1 -0.23 -0.02 -0.25 -0.04 7.22 6.68 1y6dA13 TRP 112 HE1 -0.04 -0.23 -0.02 -0.04 10.20 9.87 1y6dA13 TRP 112 HE3 -0.02 0.04 -0.15 -0.04 7.59 7.41 1y6dA13 TRP 112 HZ2 0.00 -0.03 0.09 -0.04 7.44 7.47 1y6dA13 TRP 112 HZ3 -0.01 -0.01 -0.05 -0.04 7.13 7.03 1y6dA13 TRP 112 HH2 -0.00 -0.03 0.01 -0.04 7.19 7.13 1y6dA13 THR 113 H -0.01 0.43 0.14 -0.55 8.28 8.28 1y6dA13 THR 113 HA -0.02 0.24 0.81 -0.75 4.39 4.66 1y6dA13 THR 113 HB 0.02 -0.05 0.29 -0.04 4.32 4.53 1y6dA13 THR 113 HG23 -0.34 -0.00 -0.04 -0.04 1.22 0.79 1y6dA13 ASN 114 H 0.04 0.35 0.09 -0.55 8.53 8.46 1y6dA13 ASN 114 HA 0.03 0.22 0.55 -0.75 4.76 4.81 1y6dA13 ASN 114 HB2 0.09 -0.05 -0.04 -0.04 2.88 2.84 1y6dA13 ASN 114 HB3 0.05 0.04 0.01 -0.04 2.79 2.84 1y6dA13 ASN 114 HD21 0.04 0.22 -0.08 -0.04 7.03 7.18 1y6dA13 ASN 114 HD22 0.07 0.00 -0.13 -0.04 7.74 7.64