============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 3 0.840 42.223 5.670 83.390 -99.200 -91.000 TYR 5 0.840 40.569 9.305 73.439 -99.200 -91.000 HIS 11 0.900 27.488 4.389 74.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a1yD1 MET 1 HA 0.00 0.04 0.18 -0.75 4.52 3.99 3a1yD1 MET 1 HB2 0.04 0.04 0.10 -0.04 2.15 2.29 3a1yD1 MET 1 HB3 -0.01 0.09 0.06 -0.04 2.03 2.14 3a1yD1 MET 1 HG2 0.20 -0.03 0.02 -0.04 2.63 2.78 3a1yD1 MET 1 HG3 0.08 0.11 0.01 -0.04 2.56 2.72 3a1yD1 MET 1 HE3 0.05 0.07 -0.04 -0.04 2.10 2.13 3a1yD1 GLU 2 H -0.01 0.17 0.10 -0.55 8.60 8.31 3a1yD1 GLU 2 HA 0.10 0.12 0.23 -0.75 4.29 3.99 3a1yD1 GLU 2 HB2 -0.22 0.05 0.01 -0.04 2.09 1.89 3a1yD1 GLU 2 HB3 -0.06 0.09 0.09 -0.04 1.99 2.06 3a1yD1 GLU 2 HG2 -0.55 -0.14 0.05 -0.04 2.34 1.65 3a1yD1 GLU 2 HG3 -0.53 0.04 -0.03 -0.04 2.34 1.77 3a1yD1 TYR 3 H 0.07 0.09 -0.24 -0.55 8.29 7.65 3a1yD1 TYR 3 HA 0.01 0.10 0.36 -0.75 4.56 4.28 3a1yD1 TYR 3 HB2 -0.03 0.04 -0.00 -0.04 3.06 3.03 3a1yD1 TYR 3 HB3 -0.01 0.05 -0.04 -0.04 2.98 2.93 3a1yD1 TYR 3 HD2 -0.00 0.02 -0.05 -0.04 7.15 7.08 3a1yD1 TYR 3 HE2 0.00 0.03 -0.03 -0.04 6.85 6.81 3a1yD1 VAL 4 H -0.01 0.19 -0.19 -0.55 8.24 7.69 3a1yD1 VAL 4 HA -0.00 0.05 0.52 -0.75 4.13 3.94 3a1yD1 VAL 4 HB -0.27 0.22 0.10 -0.04 2.12 2.12 3a1yD1 VAL 4 HG13 -0.10 0.01 -0.08 -0.04 0.97 0.76 3a1yD1 VAL 4 HG23 -0.05 -0.02 -0.00 -0.04 0.95 0.84 3a1yD1 TYR 5 H -0.17 0.45 -0.08 -0.55 8.29 7.94 3a1yD1 TYR 5 HA 0.01 0.05 0.44 -0.75 4.56 4.30 3a1yD1 TYR 5 HB2 -0.02 0.03 0.05 -0.04 3.06 3.08 3a1yD1 TYR 5 HB3 -0.01 0.01 -0.02 -0.04 2.98 2.92 3a1yD1 TYR 5 HD2 -0.01 -0.06 -0.10 -0.04 7.15 6.94 3a1yD1 TYR 5 HE2 -0.00 -0.02 -0.06 -0.04 6.85 6.74 3a1yD1 ALA 6 H 0.07 0.51 -0.20 -0.55 8.40 8.23 3a1yD1 ALA 6 HA 0.05 0.06 0.58 -0.75 4.34 4.28 3a1yD1 ALA 6 HB3 0.02 0.02 0.08 -0.04 1.41 1.50 3a1yD1 ALA 7 H 0.06 0.45 -0.15 -0.55 8.40 8.21 3a1yD1 ALA 7 HA 0.06 -0.02 0.45 -0.75 4.34 4.07 3a1yD1 ALA 7 HB3 0.03 0.02 0.11 -0.04 1.41 1.54 3a1yD1 LEU 8 H 0.07 0.64 -0.11 -0.55 8.37 8.42 3a1yD1 LEU 8 HA 0.10 -0.01 0.39 -0.75 4.35 4.08 3a1yD1 LEU 8 HB2 0.11 0.11 0.15 -0.04 1.64 1.97 3a1yD1 LEU 8 HB3 0.11 0.01 -0.07 -0.04 1.64 1.65 3a1yD1 LEU 8 HG 0.07 -0.01 -0.01 -0.04 1.64 1.65 3a1yD1 LEU 8 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.83 3a1yD1 LEU 8 HD23 0.06 0.00 -0.10 -0.04 0.89 0.82 3a1yD1 LEU 9 H 0.08 0.53 -0.20 -0.55 8.37 8.24 3a1yD1 LEU 9 HA 0.05 0.02 0.49 -0.75 4.35 4.15 3a1yD1 LEU 9 HB2 0.04 0.03 0.12 -0.04 1.64 1.80 3a1yD1 LEU 9 HB3 0.05 0.08 0.20 -0.04 1.64 1.93 3a1yD1 LEU 9 HG 0.02 -0.00 -0.26 -0.04 1.64 1.36 3a1yD1 LEU 9 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 3a1yD1 LEU 9 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3a1yD1 LEU 10 H 0.06 0.58 -0.13 -0.55 8.37 8.33 3a1yD1 LEU 10 HA 0.03 -0.02 0.34 -0.75 4.35 3.95 3a1yD1 LEU 10 HB2 0.06 0.15 0.16 -0.04 1.64 1.97 3a1yD1 LEU 10 HB3 0.06 0.09 -0.18 -0.04 1.64 1.58 3a1yD1 LEU 10 HG 0.03 0.07 -0.21 -0.04 1.64 1.50 3a1yD1 LEU 10 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.85 3a1yD1 LEU 10 HD23 0.04 -0.06 -0.17 -0.04 0.89 0.66 3a1yD1 HIS 11 H 0.15 0.64 -0.12 -0.55 8.41 8.54 3a1yD1 HIS 11 HA 0.01 0.05 0.45 -0.75 4.63 4.39 3a1yD1 HIS 11 HB2 0.02 0.01 0.11 -0.04 3.26 3.36 3a1yD1 HIS 11 HB3 0.02 0.08 0.15 -0.04 3.20 3.41 3a1yD1 HIS 11 HD2 0.01 0.06 -0.13 -0.04 6.97 6.87 3a1yD1 HIS 11 HE1 0.01 -0.05 0.04 -0.04 7.75 7.70 3a1yD1 SER 12 H 0.07 0.61 -0.17 -0.55 8.46 8.43 3a1yD1 SER 12 HA -0.08 -0.03 0.32 -0.75 4.49 3.95 3a1yD1 SER 12 HB2 0.01 -0.08 0.10 -0.04 3.95 3.94 3a1yD1 SER 12 HB3 0.05 0.01 0.14 -0.04 3.93 4.09 3a1yD1 VAL 13 H -0.02 0.32 -0.57 -0.55 8.24 7.42 3a1yD1 VAL 13 HA -0.03 0.09 0.65 -0.75 4.13 4.09 3a1yD1 VAL 13 HB -0.00 0.17 0.02 -0.04 2.12 2.27 3a1yD1 VAL 13 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.89 3a1yD1 VAL 13 HG23 -0.01 -0.02 -0.01 -0.04 0.95 0.87 3a1yD1 GLY 14 H -0.10 0.38 -0.26 -0.55 8.43 7.91 3a1yD1 GLY 14 HA2 -0.09 0.02 0.30 -0.51 4.01 3.73 3a1yD1 GLY 14 HA3 -0.05 -0.01 0.34 -0.51 4.01 3.78 3a1yD1 LYS 15 H -0.01 0.71 -0.02 -0.55 8.42 8.55 3a1yD1 LYS 15 HA 0.01 0.11 0.81 -0.75 4.32 4.49 3a1yD1 LYS 15 HB2 0.02 0.04 0.05 -0.04 1.87 1.94 3a1yD1 LYS 15 HB3 0.02 -0.01 -0.05 -0.04 1.79 1.71 3a1yD1 LYS 15 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.41 3a1yD1 LYS 15 HG3 0.00 0.12 -0.13 -0.04 1.46 1.41 3a1yD1 LYS 15 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 3a1yD1 LYS 15 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 3a1yD1 LYS 15 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 3a1yD1 LYS 15 HE3 0.01 0.00 0.01 -0.04 2.99 2.98 3a1yD1 GLU 16 H 0.02 0.09 0.11 -0.55 8.60 8.27 3a1yD1 GLU 16 HA 0.04 0.11 0.46 -0.75 4.29 4.14 3a1yD1 GLU 16 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 3a1yD1 GLU 16 HB3 0.02 -0.09 -0.02 -0.04 1.99 1.85 3a1yD1 GLU 16 HG2 0.03 0.01 -0.11 -0.04 2.34 2.22 3a1yD1 GLU 16 HG3 0.03 0.05 0.02 -0.04 2.34 2.39 3a1yD1 ILE 17 H 0.04 0.20 0.11 -0.55 8.25 8.05 3a1yD1 ILE 17 HA 0.04 0.11 0.74 -0.75 4.18 4.31 3a1yD1 ILE 17 HB 0.03 0.02 0.21 -0.04 1.89 2.11 3a1yD1 ILE 17 HG12 0.06 0.02 0.06 -0.04 1.49 1.59 3a1yD1 ILE 17 HG13 0.08 0.08 -0.05 -0.04 1.21 1.27 3a1yD1 ILE 17 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 3a1yD1 ILE 17 HD13 0.04 0.00 0.03 -0.04 0.88 0.91 3a1yD1 ASN 18 H 0.03 0.21 0.03 -0.55 8.53 8.25 3a1yD1 ASN 18 HA 0.02 0.20 -0.05 -0.75 4.76 4.17 3a1yD1 ASN 18 HB2 0.01 -0.14 0.24 -0.04 2.88 2.96 3a1yD1 ASN 18 HB3 0.01 0.30 0.22 -0.04 2.79 3.29 3a1yD1 ASN 18 HD21 0.01 0.05 -0.01 -0.04 7.03 7.04 3a1yD1 ASN 18 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 3a1yD1 GLU 19 H 0.01 0.23 0.12 -0.55 8.60 8.42 3a1yD1 GLU 19 HA 0.02 0.07 0.19 -0.75 4.29 3.83 3a1yD1 GLU 19 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 3a1yD1 GLU 19 HB3 0.01 -0.00 0.12 -0.04 1.99 2.08 3a1yD1 GLU 19 HG2 0.01 -0.03 0.01 -0.04 2.34 2.29 3a1yD1 GLU 19 HG3 0.01 0.05 -0.00 -0.04 2.34 2.35 3a1yD1 GLU 20 H 0.02 0.09 -0.11 -0.55 8.60 8.05 3a1yD1 GLU 20 HA 0.02 0.10 0.32 -0.75 4.29 3.98 3a1yD1 GLU 20 HB2 0.01 -0.03 0.08 -0.04 2.09 2.11 3a1yD1 GLU 20 HB3 0.01 0.09 0.01 -0.04 1.99 2.06 3a1yD1 GLU 20 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 3a1yD1 GLU 20 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 3a1yD1 ASN 21 H 0.02 0.05 -0.16 -0.55 8.53 7.90 3a1yD1 ASN 21 HA 0.02 0.09 0.40 -0.75 4.76 4.52 3a1yD1 ASN 21 HB2 0.03 0.00 0.14 -0.04 2.88 3.01 3a1yD1 ASN 21 HB3 0.02 0.06 0.04 -0.04 2.79 2.88 3a1yD1 ASN 21 HD21 0.02 -0.06 0.03 -0.04 7.03 6.98 3a1yD1 ASN 21 HD22 0.02 0.58 0.10 -0.04 7.74 8.40 3a1yD1 LEU 22 H 0.04 0.54 -0.09 -0.55 8.37 8.31 3a1yD1 LEU 22 HA 0.05 0.06 0.39 -0.75 4.35 4.09 3a1yD1 LEU 22 HB2 0.06 0.10 0.06 -0.04 1.64 1.83 3a1yD1 LEU 22 HB3 0.12 -0.07 -0.06 -0.04 1.64 1.59 3a1yD1 LEU 22 HG 0.05 -0.02 -0.00 -0.04 1.64 1.63 3a1yD1 LEU 22 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.80 3a1yD1 LEU 22 HD23 0.08 -0.00 -0.08 -0.04 0.89 0.85 3a1yD1 LYS 23 H 0.04 0.60 -0.10 -0.55 8.42 8.41 3a1yD1 LYS 23 HA 0.06 -0.04 0.42 -0.75 4.32 4.00 3a1yD1 LYS 23 HB2 0.04 -0.00 0.12 -0.04 1.87 1.99 3a1yD1 LYS 23 HB3 0.03 0.11 0.17 -0.04 1.79 2.05 3a1yD1 LYS 23 HG2 0.02 0.03 -0.11 -0.04 1.46 1.36 3a1yD1 LYS 23 HG3 0.04 -0.05 0.05 -0.04 1.46 1.45 3a1yD1 LYS 23 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 3a1yD1 LYS 23 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.61 3a1yD1 LYS 23 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 3a1yD1 LYS 23 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 3a1yD1 ALA 24 H 0.02 0.50 -0.13 -0.55 8.40 8.24 3a1yD1 ALA 24 HA 0.01 0.01 0.36 -0.75 4.34 3.97 3a1yD1 ALA 24 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3a1yD1 VAL 25 H 0.02 0.46 -0.19 -0.55 8.24 7.98 3a1yD1 VAL 25 HA 0.00 0.05 0.44 -0.75 4.13 3.88 3a1yD1 VAL 25 HB 0.02 0.07 0.17 -0.04 2.12 2.34 3a1yD1 VAL 25 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.85 3a1yD1 VAL 25 HG23 0.02 0.03 0.03 -0.04 0.95 0.98 3a1yD1 LEU 26 H 0.00 0.52 -0.04 -0.55 8.37 8.31 3a1yD1 LEU 26 HA -0.05 0.02 0.41 -0.75 4.35 3.98 3a1yD1 LEU 26 HB2 0.00 0.12 0.16 -0.04 1.64 1.87 3a1yD1 LEU 26 HB3 -0.05 -0.02 -0.08 -0.04 1.64 1.45 3a1yD1 LEU 26 HG -0.29 -0.13 -0.07 -0.04 1.64 1.11 3a1yD1 LEU 26 HD13 -0.25 -0.01 -0.11 -0.04 0.93 0.51 3a1yD1 LEU 26 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 3a1yD1 GLN 27 H 0.01 0.62 0.02 -0.55 8.47 8.58 3a1yD1 GLN 27 HA 0.00 0.26 0.59 -0.75 4.36 4.46 3a1yD1 GLN 27 HB2 0.01 0.09 0.15 -0.04 2.15 2.36 3a1yD1 GLN 27 HB3 0.01 -0.05 0.04 -0.04 2.02 1.97 3a1yD1 GLN 27 HG2 0.01 0.00 0.12 -0.04 2.40 2.49 3a1yD1 GLN 27 HG3 0.02 0.03 0.14 -0.04 2.39 2.55 3a1yD1 GLN 27 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 3a1yD1 GLN 27 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 3a1yD1 ALA 28 H -0.00 0.41 -0.35 -0.55 8.40 7.90 3a1yD1 ALA 28 HA -0.00 0.01 0.36 -0.75 4.34 3.95 3a1yD1 ALA 28 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 3a1yD1 ALA 29 H -0.01 0.30 -0.35 -0.55 8.40 7.79 3a1yD1 ALA 29 HA -0.02 0.05 0.58 -0.75 4.34 4.21 3a1yD1 ALA 29 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 3a1yD1 GLY 30 H -0.01 0.47 -0.41 -0.55 8.43 7.94 3a1yD1 GLY 30 HA2 -0.00 0.04 0.27 -0.51 4.01 3.80 3a1yD1 GLY 30 HA3 -0.01 0.08 0.60 -0.51 4.01 4.17 3a1yD1 VAL 31 H -0.01 0.32 -0.00 -0.55 8.24 8.00 3a1yD1 VAL 31 HA -0.00 0.21 0.97 -0.75 4.13 4.56 3a1yD1 VAL 31 HB -0.01 -0.03 -0.06 -0.04 2.12 1.98 3a1yD1 VAL 31 HG13 -0.02 0.02 -0.20 -0.04 0.97 0.73 3a1yD1 VAL 31 HG23 -0.05 0.01 -0.24 -0.04 0.95 0.62 3a1yD1 GLU 32 H 0.01 0.15 0.08 -0.55 8.60 8.30 3a1yD1 GLU 32 HA 0.02 0.21 0.88 -0.75 4.29 4.65 3a1yD1 GLU 32 HB2 0.02 -0.02 0.15 -0.04 2.09 2.20 3a1yD1 GLU 32 HB3 0.03 -0.01 0.03 -0.04 1.99 1.99 3a1yD1 GLU 32 HG2 0.01 0.02 -0.02 -0.04 2.34 2.32 3a1yD1 GLU 32 HG3 0.02 -0.03 0.02 -0.04 2.34 2.30 3a1yD1 PRO 33 HA 0.14 0.04 0.25 -0.51 4.44 4.37 3a1yD1 PRO 33 HB2 0.26 -0.03 -0.13 -0.04 2.28 2.34 3a1yD1 PRO 33 HB3 0.08 0.04 -0.03 -0.04 2.02 2.07 3a1yD1 PRO 33 HG2 0.08 -0.04 -0.00 -0.04 2.03 2.02 3a1yD1 PRO 33 HG3 0.06 0.10 0.08 -0.04 2.03 2.22 3a1yD1 PRO 33 HD2 0.04 0.06 0.18 -0.04 3.68 3.92 3a1yD1 PRO 33 HD3 0.03 0.40 0.12 -0.04 3.65 4.16 3a1yD1 GLU 34 H 0.36 0.12 0.12 -0.55 8.60 8.66 3a1yD1 GLU 34 HA 0.04 0.19 0.74 -0.75 4.29 4.51 3a1yD1 GLU 34 HB2 0.06 0.16 0.12 -0.04 2.09 2.39 3a1yD1 GLU 34 HB3 0.01 -0.04 0.20 -0.04 1.99 2.12 3a1yD1 GLU 34 HG2 -0.02 0.13 0.03 -0.04 2.34 2.44 3a1yD1 GLU 34 HG3 -0.07 -0.35 -0.07 -0.04 2.34 1.81 3a1yD1 GLU 35 H 0.01 0.31 0.17 -0.55 8.60 8.55 3a1yD1 GLU 35 HA -0.00 0.07 0.35 -0.75 4.29 3.96 3a1yD1 GLU 35 HB2 0.01 0.11 0.15 -0.04 2.09 2.32 3a1yD1 GLU 35 HB3 -0.01 0.00 0.08 -0.04 1.99 2.02 3a1yD1 GLU 35 HG2 0.00 0.07 0.01 -0.04 2.34 2.38 3a1yD1 GLU 35 HG3 -0.01 -0.02 -0.06 -0.04 2.34 2.21 3a1yD1 ALA 36 H -0.04 0.13 -0.15 -0.55 8.40 7.79 3a1yD1 ALA 36 HA -0.05 0.10 0.39 -0.75 4.34 4.02 3a1yD1 ALA 36 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 3a1yD1 ARG 37 H -0.19 0.17 -0.30 -0.55 8.46 7.59 3a1yD1 ARG 37 HA -0.23 0.11 0.46 -0.75 4.34 3.92 3a1yD1 ARG 37 HB2 -0.93 0.07 0.12 -0.04 1.90 1.12 3a1yD1 ARG 37 HB3 -0.81 -0.01 0.03 -0.04 1.80 0.96 3a1yD1 ARG 37 HG2 -0.16 0.03 -0.04 -0.04 1.67 1.46 3a1yD1 ARG 37 HG3 -0.15 -0.04 0.04 -0.04 1.67 1.48 3a1yD1 ARG 37 HD2 -0.01 0.05 0.01 -0.04 3.22 3.22 3a1yD1 ARG 37 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 3a1yD1 ILE 38 H -0.26 0.44 -0.08 -0.55 8.25 7.80 3a1yD1 ILE 38 HA -0.09 0.03 0.40 -0.75 4.18 3.76 3a1yD1 ILE 38 HB -0.02 0.10 0.13 -0.04 1.89 2.06 3a1yD1 ILE 38 HG12 0.26 -0.02 -0.07 -0.04 1.49 1.62 3a1yD1 ILE 38 HG13 0.09 0.09 -0.08 -0.04 1.21 1.27 3a1yD1 ILE 38 HG23 0.03 0.00 -0.17 -0.04 0.93 0.76 3a1yD1 ILE 38 HD13 0.12 0.01 -0.13 -0.04 0.88 0.83 3a1yD1 LYS 39 H -0.07 0.63 -0.09 -0.55 8.42 8.33 3a1yD1 LYS 39 HA -0.03 -0.02 0.37 -0.75 4.32 3.89 3a1yD1 LYS 39 HB2 -0.04 0.10 0.12 -0.04 1.87 2.00 3a1yD1 LYS 39 HB3 -0.03 0.01 -0.02 -0.04 1.79 1.71 3a1yD1 LYS 39 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.38 3a1yD1 LYS 39 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 3a1yD1 LYS 39 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.55 3a1yD1 LYS 39 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.63 3a1yD1 LYS 39 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 3a1yD1 LYS 39 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.92 3a1yD1 ALA 40 H -0.09 0.44 -0.21 -0.55 8.40 8.00 3a1yD1 ALA 40 HA -0.04 0.04 0.43 -0.75 4.34 4.01 3a1yD1 ALA 40 HB3 -0.07 0.02 0.09 -0.04 1.41 1.41 3a1yD1 LEU 41 H -0.08 0.47 -0.22 -0.55 8.37 7.99 3a1yD1 LEU 41 HA -0.03 0.06 0.42 -0.75 4.35 4.04 3a1yD1 LEU 41 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.60 3a1yD1 LEU 41 HB3 -0.01 0.06 0.10 -0.04 1.64 1.74 3a1yD1 LEU 41 HG 0.00 0.03 -0.19 -0.04 1.64 1.43 3a1yD1 LEU 41 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 3a1yD1 LEU 41 HD23 0.06 -0.04 -0.21 -0.04 0.89 0.65 3a1yD1 VAL 42 H -0.02 0.56 -0.07 -0.55 8.24 8.16 3a1yD1 VAL 42 HA -0.00 0.05 0.35 -0.75 4.13 3.78 3a1yD1 VAL 42 HB -0.01 0.07 0.14 -0.04 2.12 2.28 3a1yD1 VAL 42 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 3a1yD1 VAL 42 HG23 0.01 0.03 -0.12 -0.04 0.95 0.83 3a1yD1 ALA 43 H -0.02 0.58 -0.12 -0.55 8.40 8.29 3a1yD1 ALA 43 HA -0.01 -0.01 0.43 -0.75 4.34 3.99 3a1yD1 ALA 43 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 3a1yD1 ALA 44 H -0.02 0.55 -0.13 -0.55 8.40 8.25 3a1yD1 ALA 44 HA -0.02 0.01 0.44 -0.75 4.34 4.01 3a1yD1 ALA 44 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.44 3a1yD1 LEU 45 H -0.02 0.42 -0.39 -0.55 8.37 7.84 3a1yD1 LEU 45 HA -0.02 0.07 0.65 -0.75 4.35 4.29 3a1yD1 LEU 45 HB2 -0.01 0.15 0.12 -0.04 1.64 1.86 3a1yD1 LEU 45 HB3 -0.02 -0.11 0.13 -0.04 1.64 1.60 3a1yD1 LEU 45 HG -0.02 0.09 -0.03 -0.04 1.64 1.64 3a1yD1 LEU 45 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.76 3a1yD1 LEU 45 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.77 3a1yD1 GLU 46 H -0.01 0.37 -0.26 -0.55 8.60 8.15 3a1yD1 GLU 46 HA -0.00 -0.05 0.55 -0.75 4.29 4.03 3a1yD1 GLU 46 HB2 -0.01 0.13 0.16 -0.04 2.09 2.34 3a1yD1 GLU 46 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.91 3a1yD1 GLU 46 HG2 -0.01 0.15 0.16 -0.04 2.34 2.60 3a1yD1 GLU 46 HG3 -0.01 -0.04 0.11 -0.04 2.34 2.36 3a1yD1 GLY 47 H -0.00 0.09 0.20 -0.55 8.43 8.17 3a1yD1 GLY 47 HA2 -0.00 -0.04 0.32 -0.51 4.01 3.78 3a1yD1 GLY 47 HA3 -0.00 0.06 0.34 -0.51 4.01 3.90 3a1yD1 VAL 48 H -0.01 0.46 -0.70 -0.55 8.24 7.43 3a1yD1 VAL 48 HA -0.02 0.05 0.59 -0.75 4.13 4.00 3a1yD1 VAL 48 HB -0.03 0.05 0.12 -0.04 2.12 2.22 3a1yD1 VAL 48 HG13 -0.04 -0.04 -0.17 -0.04 0.97 0.68 3a1yD1 VAL 48 HG23 -0.02 0.06 -0.05 -0.04 0.95 0.90 3a1yD1 ASN 49 H -0.02 0.22 0.13 -0.55 8.53 8.32 3a1yD1 ASN 49 HA -0.01 0.12 0.79 -0.75 4.76 4.90 3a1yD1 ASN 49 HB2 0.00 0.12 0.08 -0.04 2.88 3.05 3a1yD1 ASN 49 HB3 -0.01 0.01 0.21 -0.04 2.79 2.97 3a1yD1 ASN 49 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 3a1yD1 ASN 49 HD22 0.01 0.08 0.03 -0.04 7.74 7.82 3a1yD1 ILE 50 H -0.11 0.29 0.11 -0.55 8.25 7.99 3a1yD1 ILE 50 HA -0.11 0.09 0.21 -0.75 4.18 3.62 3a1yD1 ILE 50 HB -0.72 0.00 0.12 -0.04 1.89 1.25 3a1yD1 ILE 50 HG12 -0.15 0.00 -0.03 -0.04 1.49 1.27 3a1yD1 ILE 50 HG13 -0.15 0.11 -0.02 -0.04 1.21 1.10 3a1yD1 ILE 50 HG23 -0.31 0.01 -0.13 -0.04 0.93 0.47 3a1yD1 ILE 50 HD13 -0.21 0.01 -0.00 -0.04 0.88 0.63 3a1yD1 ASP 51 H -0.01 0.10 -0.07 -0.55 8.40 7.88 3a1yD1 ASP 51 HA 0.06 0.11 0.44 -0.75 4.63 4.48 3a1yD1 ASP 51 HB2 0.07 -0.05 0.07 -0.04 2.71 2.76 3a1yD1 ASP 51 HB3 0.06 0.07 -0.02 -0.04 2.70 2.77 3a1yD1 GLU 52 H 0.01 0.06 -0.23 -0.55 8.60 7.89 3a1yD1 GLU 52 HA 0.01 0.08 0.42 -0.75 4.29 4.04 3a1yD1 GLU 52 HB2 0.01 -0.01 0.07 -0.04 2.09 2.11 3a1yD1 GLU 52 HB3 -0.00 0.02 0.10 -0.04 1.99 2.07 3a1yD1 GLU 52 HG2 -0.00 0.03 -0.26 -0.04 2.34 2.07 3a1yD1 GLU 52 HG3 0.00 0.00 -0.01 -0.04 2.34 2.30 3a1yD1 VAL 53 H -0.02 0.44 -0.17 -0.55 8.24 7.94 3a1yD1 VAL 53 HA -0.01 0.05 0.47 -0.75 4.13 3.89 3a1yD1 VAL 53 HB -0.04 0.09 0.10 -0.04 2.12 2.23 3a1yD1 VAL 53 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 3a1yD1 VAL 53 HG23 -0.03 0.06 -0.03 -0.04 0.95 0.91 3a1yD1 ILE 54 H -0.01 0.47 -0.12 -0.55 8.25 8.04 3a1yD1 ILE 54 HA 0.00 0.02 0.43 -0.75 4.18 3.88 3a1yD1 ILE 54 HB 0.02 0.07 0.21 -0.04 1.89 2.15 3a1yD1 ILE 54 HG12 0.01 -0.03 0.01 -0.04 1.49 1.44 3a1yD1 ILE 54 HG13 -0.01 -0.00 0.02 -0.04 1.21 1.17 3a1yD1 ILE 54 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.79 3a1yD1 ILE 54 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 3a1yD1 GLU 55 H 0.01 0.56 0.02 -0.55 8.60 8.65 3a1yD1 GLU 55 HA 0.01 0.05 0.44 -0.75 4.29 4.03 3a1yD1 GLU 55 HB2 0.01 0.10 0.16 -0.04 2.09 2.32 3a1yD1 GLU 55 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 3a1yD1 GLU 55 HG2 0.02 -0.03 0.05 -0.04 2.34 2.33 3a1yD1 GLU 55 HG3 0.02 -0.06 0.01 -0.04 2.34 2.27 3a1yD1 LYS 56 H 0.00 0.27 -0.60 -0.55 8.42 7.53 3a1yD1 LYS 56 HA 0.00 0.04 0.57 -0.75 4.32 4.19 3a1yD1 LYS 56 HB2 0.00 -0.10 0.13 -0.04 1.87 1.85 3a1yD1 LYS 56 HB3 -0.00 0.27 0.18 -0.04 1.79 2.19 3a1yD1 LYS 56 HG2 -0.00 0.14 -0.14 -0.04 1.46 1.41 3a1yD1 LYS 56 HG3 -0.00 -0.09 0.04 -0.04 1.46 1.37 3a1yD1 LYS 56 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.66 3a1yD1 LYS 56 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 3a1yD1 LYS 56 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 3a1yD1 LYS 56 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 3a1yD1 ALA 57 H 0.00 0.40 -0.52 -0.55 8.40 7.74 3a1yD1 ALA 57 HA 0.00 0.12 0.87 -0.75 4.34 4.58 3a1yD1 ALA 57 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 3a1yD1 ALA 58 H 0.00 0.10 0.06 -0.55 8.40 8.02 3a1yD1 ALA 58 HA 0.01 0.03 0.20 -0.75 4.34 3.82 3a1yD1 ALA 58 HB3 0.01 0.01 0.00 -0.04 1.41 1.39